# Electronic Supplementary Material (ESI) for RSC Advances.
# 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_I
_database_code_depnum_ccdc_archive 'CCDC 1048196'
_audit_update_record             
;
2015-02-08 deposited with the CCDC.
2015-03-04 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            Hamada_24_11_14
_chemical_formula_moiety         ?
_chemical_formula_sum            'C56 H56 N6 O4'
_chemical_formula_iupac          ?
_chemical_formula_weight         877.07

_chemical_melting_point          ?

_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   11.0471(4)
_cell_length_b                   18.9631(7)
_cell_length_c                   22.9273(8)
_cell_angle_alpha                90
_cell_angle_beta                 100.077(2)
_cell_angle_gamma                90
_cell_volume                     4728.9(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?
_cell_measurement_temperature    296.(2)

_exptl_crystal_description       Flake
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.050
_exptl_crystal_density_diffrn    1.232
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1864

_exptl_absorpt_coefficient_mu    0.620
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   
;
;
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?

_exptl_special_details           
;
;

_diffrn_ambient_temperature      296.(2)

_diffrn_source                   ?
_diffrn_source_type              ?

_diffrn_radiation_type           ?
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_monochromator  ?

_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?

_diffrn_detector_area_resol_mean ?

_diffrn_reflns_number            53472
_diffrn_reflns_av_R_equivalents  0.1003
_diffrn_reflns_av_sigmaI/netI    0.0669
_diffrn_reflns_theta_min         3.04
_diffrn_reflns_theta_max         66.71
_diffrn_reflns_theta_full        66.71
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measured_fraction_theta_full 0.987
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       27

_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.
;

_reflns_number_total             8266
_reflns_number_gt                4297
_reflns_threshold_expression     >2sigma(I)

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.1282
_refine_ls_R_factor_gt           0.0581
_refine_ls_wR_factor_gt          0.1396
_refine_ls_wR_factor_ref         0.1739
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_restrained_S_all      1.023
_refine_ls_number_reflns         8266
_refine_ls_number_parameters     599
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0804P)²+0.2292P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap

_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.235
_refine_diff_density_min         -0.223
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O O1 0.2245(2) 0.88749(12) 0.04121(9) 0.0673(6) Uani d . 1 . .
N N2 0.0805(2) 0.81233(13) 0.12691(10) 0.0501(6) Uani d . 1 . .
N N4 0.3230(2) 0.84142(13) 0.24644(10) 0.0496(6) Uani d . 1 . .
O O2 0.2450(2) 1.00059(11) 0.26620(9) 0.0666(6) Uani d . 1 . .
O O3 0.1033(4) 0.4945(2) 0.29737(16) 0.1319(13) Uani d . 1 . .
C C1 0.1888(2) 0.81086(15) 0.15807(11) 0.0448(7) Uani d . 1 . .
C C26 0.2121(3) 0.83935(15) 0.21725(12) 0.0453(7) Uani d . 1 . .
C C27 0.1143(2) 0.86292(15) 0.25114(11) 0.0433(7) Uani d . 1 . .
H H27 0.0675 0.9017 0.2298 0.052 Uiso calc R 1 . .
C C28 0.1956(2) 0.89270(15) 0.30983(11) 0.0426(7) Uani d . 1 . .
N N1 0.08400(19) 0.77971(14) 0.07325(10) 0.0500(6) Uani d . 1 . .
N N3 0.3205(2) 0.86739(13) 0.30223(10) 0.0498(6) Uani d . 1 . .
C C29 0.0282(3) 0.80181(16) 0.25624(12) 0.0474(7) Uani d . 1 . .
N N5 0.0675(4) 0.48906(18) 0.39096(17) 0.0904(10) Uani d . 1 . .
C C14 0.4092(3) 0.8029(2) -0.12696(15) 0.0729(10) Uani d . 1 . .
H H14 0.4422 0.7974 -0.1613 0.087 Uiso calc R 1 . .
C C13 0.3214(3) 0.8536(2) -0.12479(15) 0.0721(10) Uani d . 1 . .
H H13 0.2952 0.8826 -0.1573 0.087 Uiso calc R 1 . .
C C12 0.2725(3) 0.86079(18) -0.07365(13) 0.0617(9) Uani d . 1 . .
H H12 0.2136 0.8953 -0.0716 0.074 Uiso calc R 1 . .
C C11 0.3103(3) 0.81696(16) -0.02484(12) 0.0498(7) Uani d . 1 . .
C C10 0.2506(3) 0.82806(17) 0.02816(12) 0.0478(7) Uani d . 1 . .
C C3 0.2123(2) 0.76533(15) 0.06416(12) 0.0448(7) Uani d . 1 . .
C C2 0.2833(2) 0.77229(16) 0.12998(11) 0.0464(7) Uani d . 1 . .
H H2 0.356 0.8021 0.1309 0.056 Uiso calc R 1 . .
C C35 0.2002(3) 0.97428(16) 0.30602(12) 0.0494(7) Uani d . 1 . .
C C36 0.1615(3) 1.01969(16) 0.35248(12) 0.0498(7) Uani d . 1 . .
C C37 0.2350(3) 1.07739(17) 0.37241(14) 0.0636(9) Uani d . 1 . .
H H37 0.3041 1.0871 0.3558 0.076 Uiso calc R 1 . .
C C38 0.2064(4) 1.12010(19) 0.41644(17) 0.0789(11) Uani d . 1 . .
H H38 0.2569 1.158 0.43 0.095 Uiso calc R 1 . .
C C39 0.1030(4) 1.1067(2) 0.44036(17) 0.0825(11) Uani d . 1 . .
H H39 0.0838 1.1354 0.4703 0.099 Uiso calc R 1 . .
C C15 0.4489(3) 0.7603(2) -0.07918(14) 0.0654(9) Uani d . 1 . .
H H15 0.5099 0.7271 -0.0814 0.078 Uiso calc R 1 . .
C C16 0.3999(3) 0.76569(17) -0.02723(13) 0.0534(8) Uani d . 1 . .
C C34 -0.0982(3) 0.80978(19) 0.23856(14) 0.0651(9) Uani d . 1 . .
H H34 -0.1308 0.8535 0.226 0.078 Uiso calc R 1 . .
C C33 -0.1755(3) 0.7521(2) 0.23979(16) 0.0813(12) Uani d . 1 . .
H H33 -0.2599 0.7576 0.2281 0.098 Uiso calc R 1 . .
C C32 -0.1287(4) 0.6874(2) 0.25800(18) 0.0870(12) Uani d . 1 . .
H H32 -0.1811 0.6491 0.2587 0.104 Uiso calc R 1 . .
C C31 -0.0045(4) 0.6791(2) 0.27515(16) 0.0769(11) Uani d . 1 . .
H H31 0.0278 0.6352 0.2874 0.092 Uiso calc R 1 . .
C C30 0.0727(3) 0.73626(17) 0.27414(14) 0.0604(9) Uani d . 1 . .
H H30 0.157 0.7302 0.2859 0.073 Uiso calc R 1 . .
C C40 0.0281(3) 1.0509(2) 0.42006(15) 0.0710(10) Uani d . 1 . .
H H40 -0.0424 1.0429 0.4361 0.085 Uiso calc R 1 . .
C C41 0.0551(3) 1.00606(16) 0.37590(13) 0.0527(8) Uani d . 1 . .
C C42 -0.0251(3) 0.94490(16) 0.35424(14) 0.0560(8) Uani d . 1 . .
H H42A -0.039 0.9443 0.3113 0.067 Uiso calc R 1 . .
H H42B -0.1041 0.9506 0.3666 0.067 Uiso calc R 1 . .
C C43 0.0314(3) 0.87478(16) 0.37759(13) 0.0541(8) Uani d . 1 . .
H H43A -0.0188 0.8367 0.3581 0.065 Uiso calc R 1 . .
H H43B 0.0294 0.8718 0.4196 0.065 Uiso calc R 1 . .
C C44 0.1649(2) 0.86417(16) 0.36808(12) 0.0493(7) Uani d . 1 . .
H H44A 0.2192 0.8866 0.4006 0.059 Uiso calc R 1 . .
H H44B 0.1828 0.8141 0.3701 0.059 Uiso calc R 1 . .
C C45 0.4340(3) 0.88540(16) 0.33634(12) 0.0504(8) Uani d . 1 . .
C C46 0.4447(3) 0.92890(18) 0.38580(13) 0.0613(9) Uani d . 1 . .
H H46 0.375 0.9497 0.3958 0.074 Uiso calc R 1 . .
C C47 0.5589(3) 0.9414(2) 0.42019(15) 0.0782(11) Uani d . 1 . .
H H47 0.5648 0.9707 0.4531 0.094 Uiso calc R 1 . .
C C48 0.6631(3) 0.9113(2) 0.40654(16) 0.0884(13) Uani d . 1 . .
H H48 0.739 0.9188 0.4305 0.106 Uiso calc R 1 . .
C C49 0.6538(3) 0.8698(2) 0.35680(16) 0.0796(12) Uani d . 1 . .
H H49 0.7245 0.8505 0.3465 0.095 Uiso calc R 1 . .
C C50 0.5414(3) 0.85627(18) 0.32192(14) 0.0610(9) Uani d . 1 . .
H H50 0.537 0.8277 0.2887 0.073 Uiso calc R 1 . .
C C4 0.3198(3) 0.70397(17) 0.16273(12) 0.0526(8) Uani d . 1 . .
C C5 0.2318(3) 0.65642(18) 0.17321(13) 0.0640(9) Uani d . 1 . .
H H5 0.149 0.6669 0.1611 0.077 Uiso calc R 1 . .
C C6 0.2651(5) 0.5935(2) 0.20148(16) 0.0898(12) Uani d . 1 . .
H H6 0.2048 0.5617 0.208 0.108 Uiso calc R 1 . .
C C7 0.3862(6) 0.5777(3) 0.2200(2) 0.1109(17) Uani d . 1 . .
H H7 0.4081 0.5347 0.2384 0.133 Uiso calc R 1 . .
C C8 0.4754(5) 0.6246(3) 0.21177(18) 0.1004(15) Uani d . 1 . .
H H8 0.5577 0.6138 0.2251 0.121 Uiso calc R 1 . .
C C9 0.4436(3) 0.6887(2) 0.18343(14) 0.0732(11) Uani d . 1 . .
H H9 0.5042 0.721 0.1784 0.088 Uiso calc R 1 . .
C C20 -0.0204(2) 0.78712(16) 0.02898(12) 0.0478(7) Uani d . 1 . .
C C25 -0.1350(3) 0.79402(17) 0.04630(14) 0.0595(8) Uani d . 1 . .
H H25 -0.1408 0.7934 0.0863 0.071 Uiso calc R 1 . .
C C24 -0.2394(3) 0.8018(2) 0.00403(17) 0.0754(10) Uani d . 1 . .
H H24 -0.3152 0.8072 0.0159 0.09 Uiso calc R 1 . .
C C23 -0.2332(3) 0.8017(2) -0.05516(17) 0.0776(11) Uani d . 1 . .
H H23 -0.3042 0.807 -0.0833 0.093 Uiso calc R 1 . .
C C22 -0.1216(3) 0.79365(19) -0.07246(14) 0.0673(9) Uani d . 1 . .
H H22 -0.1171 0.7928 -0.1126 0.081 Uiso calc R 1 . .
C C21 -0.0151(3) 0.78674(16) -0.03058(13) 0.0550(8) Uani d . 1 . .
H H21 0.0604 0.7818 -0.0428 0.066 Uiso calc R 1 . .
C C19 0.2189(3) 0.69342(15) 0.03436(12) 0.0485(7) Uani d . 1 . .
H H19A 0.1763 0.6972 -0.0063 0.058 Uiso calc R 1 . .
H H19B 0.174 0.6597 0.0542 0.058 Uiso calc R 1 . .
C C18 0.3475(3) 0.66320(17) 0.03354(13) 0.0573(8) Uani d . 1 . .
H H18A 0.3757 0.6392 0.0708 0.069 Uiso calc R 1 . .
H H18B 0.3415 0.6283 0.0022 0.069 Uiso calc R 1 . .
C C17 0.4432(3) 0.71802(18) 0.02419(14) 0.0607(9) Uani d . 1 . .
H H17A 0.464 0.7463 0.0598 0.073 Uiso calc R 1 . .
H H17B 0.5173 0.694 0.0177 0.073 Uiso calc R 1 . .
C C52 -0.0577(5) 0.5138(3) 0.3771(2) 0.1277(18) Uani d . 1 . .
H H52A -0.0756 0.5282 0.3364 0.192 Uiso calc R 1 . .
H H52B -0.0682 0.5532 0.4021 0.192 Uiso calc R 1 . .
H H52C -0.1126 0.4765 0.3836 0.192 Uiso calc R 1 . .
C C53 0.1347(5) 0.4801(3) 0.3499(3) 0.1085(16) Uani d . 1 . .
H H53 0.2128 0.4612 0.3616 0.13 Uiso calc R 1 . .
C C51 0.1097(6) 0.4705(3) 0.4519(2) 0.147(2) Uani d . 1 . .
H H51A 0.0589 0.4335 0.4631 0.22 Uiso calc R 1 . .
H H51B 0.1049 0.511 0.4765 0.22 Uiso calc R 1 . .
H H51C 0.1933 0.4546 0.4568 0.22 Uiso calc R 1 . .
C C55 0.5006(6) 0.9642(5) 0.0669(3) 0.219(4) Uani d . 1 . .
H H55A 0.5736 0.9399 0.0609 0.329 Uiso calc R 1 . .
H H55B 0.5079 1.0134 0.0582 0.329 Uiso calc R 1 . .
H H55C 0.4306 0.9448 0.0412 0.329 Uiso calc R 1 . .
C C56 0.5404(9) 0.9031(6) 0.1616(4) 0.220(6) Uani d . 1 . .
H H56 0.5401 0.8977 0.2019 0.264 Uiso calc R 1 . .
C C54 0.4028(6) 1.0032(4) 0.1462(3) 0.194(3) Uani d . 1 . .
H H54A 0.4422 1.0479 0.1555 0.291 Uiso calc R 1 . .
H H54B 0.3783 0.984 0.1811 0.291 Uiso calc R 1 . .
H H54C 0.3316 1.0094 0.116 0.291 Uiso calc R 1 . .
N N6 0.4857(4) 0.9564(3) 0.1257(2) 0.1178(15) Uani d . 1 . .
O O4 0.5937(8) 0.8610(4) 0.1275(5) 0.293(5) Uani d . 1 . .


_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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
O1 C10 . 1.214(3) ?
N2 C1 . 1.282(3) ?
N2 N1 . 1.384(3) ?
N4 C26 . 1.290(3) ?
N4 N3 . 1.375(3) ?
O2 C35 . 1.219(3) ?
O3 C53 . 1.225(6) ?
C1 C26 . 1.441(3) ?
C1 C2 . 1.508(4) ?
C26 C27 . 1.505(4) ?
C27 C29 . 1.517(4) ?
C27 C28 . 1.585(3) ?
C27 H27 . 0.98 ?
C28 N3 . 1.500(3) ?
C28 C44 . 1.533(4) ?
C28 C35 . 1.551(4) ?
N1 C20 . 1.404(3) ?
N1 C3 . 1.493(3) ?
N3 C45 . 1.398(3) ?
C29 C30 . 1.373(4) ?
C29 C34 . 1.392(4) ?
N5 C53 . 1.307(6) ?
N5 C51 . 1.437(5) ?
N5 C52 . 1.442(5) ?
C14 C15 . 1.370(5) ?
C14 C13 . 1.372(5) ?
C14 H14 . 0.93 ?
C13 C12 . 1.381(4) ?
C13 H13 . 0.93 ?
C12 C11 . 1.398(4) ?
C12 H12 . 0.93 ?
C11 C16 . 1.395(4) ?
C11 C10 . 1.495(4) ?
C10 C3 . 1.548(4) ?
C3 C19 . 1.533(4) ?
C3 C2 . 1.580(3) ?
C2 C4 . 1.516(4) ?
C2 H2 . 0.98 ?
C35 C36 . 1.489(4) ?
C36 C37 . 1.391(4) ?
C36 C41 . 1.399(4) ?
C37 C38 . 1.373(4) ?
C37 H37 . 0.93 ?
C38 C39 . 1.375(5) ?
C38 H38 . 0.93 ?
C39 C40 . 1.373(5) ?
C39 H39 . 0.93 ?
C15 C16 . 1.396(4) ?
C15 H15 . 0.93 ?
C16 C17 . 1.496(4) ?
C34 C33 . 1.390(5) ?
C34 H34 . 0.93 ?
C33 C32 . 1.369(5) ?
C33 H33 . 0.93 ?
C32 C31 . 1.369(5) ?
C32 H32 . 0.93 ?
C31 C30 . 1.381(4) ?
C31 H31 . 0.93 ?
C30 H30 . 0.93 ?
C40 C41 . 1.394(4) ?
C40 H40 . 0.93 ?
C41 C42 . 1.491(4) ?
C42 C43 . 1.525(4) ?
C42 H42A . 0.97 ?
C42 H42B . 0.97 ?
C43 C44 . 1.541(4) ?
C43 H43A . 0.97 ?
C43 H43B . 0.97 ?
C44 H44A . 0.97 ?
C44 H44B . 0.97 ?
C45 C46 . 1.390(4) ?
C45 C50 . 1.400(4) ?
C46 C47 . 1.386(4) ?
C46 H46 . 0.93 ?
C47 C48 . 1.370(5) ?
C47 H47 . 0.93 ?
C48 C49 . 1.375(5) ?
C48 H48 . 0.93 ?
C49 C50 . 1.378(4) ?
C49 H49 . 0.93 ?
C50 H50 . 0.93 ?
C4 C5 . 1.377(4) ?
C4 C9 . 1.397(4) ?
C5 C6 . 1.376(5) ?
C5 H5 . 0.93 ?
C6 C7 . 1.365(6) ?
C6 H6 . 0.93 ?
C7 C8 . 1.366(6) ?
C7 H7 . 0.93 ?
C8 C9 . 1.394(6) ?
C8 H8 . 0.93 ?
C9 H9 . 0.93 ?
C20 C21 . 1.377(4) ?
C20 C25 . 1.397(4) ?
C25 C24 . 1.378(4) ?
C25 H25 . 0.93 ?
C24 C23 . 1.370(5) ?
C24 H24 . 0.93 ?
C23 C22 . 1.368(4) ?
C23 H23 . 0.93 ?
C22 C21 . 1.389(4) ?
C22 H22 . 0.93 ?
C21 H21 . 0.93 ?
C19 C18 . 1.535(4) ?
C19 H19A . 0.97 ?
C19 H19B . 0.97 ?
C18 C17 . 1.525(4) ?
C18 H18A . 0.97 ?
C18 H18B . 0.97 ?
C17 H17A . 0.97 ?
C17 H17B . 0.97 ?
C52 H52A . 0.96 ?
C52 H52B . 0.96 ?
C52 H52C . 0.96 ?
C53 H53 . 0.93 ?
C51 H51A . 0.96 ?
C51 H51B . 0.96 ?
C51 H51C . 0.96 ?
C55 N6 . 1.393(6) ?
C55 H55A . 0.96 ?
C55 H55B . 0.96 ?
C55 H55C . 0.96 ?
C56 O4 . 1.325(12) ?
C56 N6 . 1.376(10) ?
C56 H56 . 0.93 ?
C54 N6 . 1.414(7) ?
C54 H54A . 0.96 ?
C54 H54B . 0.96 ?
C54 H54C . 0.96 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C1 N2 N1 . . 108.5(2) ?
C26 N4 N3 . . 108.8(2) ?
N2 C1 C26 . . 120.8(2) ?
N2 C1 C2 . . 114.9(2) ?
C26 C1 C2 . . 124.1(2) ?
N4 C26 C1 . . 119.8(2) ?
N4 C26 C27 . . 115.2(2) ?
C1 C26 C27 . . 124.9(2) ?
C26 C27 C29 . . 109.2(2) ?
C26 C27 C28 . . 101.1(2) ?
C29 C27 C28 . . 118.5(2) ?
C26 C27 H27 . . 109.2 ?
C29 C27 H27 . . 109.2 ?
C28 C27 H27 . . 109.2 ?
N3 C28 C44 . . 109.7(2) ?
N3 C28 C35 . . 105.8(2) ?
C44 C28 C35 . . 114.6(2) ?
N3 C28 C27 . . 100.57(19) ?
C44 C28 C27 . . 115.8(2) ?
C35 C28 C27 . . 109.1(2) ?
N2 N1 C20 . . 116.8(2) ?
N2 N1 C3 . . 112.4(2) ?
C20 N1 C3 . . 126.7(2) ?
N4 N3 C45 . . 116.5(2) ?
N4 N3 C28 . . 113.0(2) ?
C45 N3 C28 . . 127.6(2) ?
C30 C29 C34 . . 118.3(3) ?
C30 C29 C27 . . 121.2(3) ?
C34 C29 C27 . . 120.4(3) ?
C53 N5 C51 . . 122.7(5) ?
C53 N5 C52 . . 121.8(4) ?
C51 N5 C52 . . 115.4(4) ?
C15 C14 C13 . . 120.9(3) ?
C15 C14 H14 . . 119.6 ?
C13 C14 H14 . . 119.6 ?
C14 C13 C12 . . 118.9(3) ?
C14 C13 H13 . . 120.5 ?
C12 C13 H13 . . 120.5 ?
C13 C12 C11 . . 121.0(3) ?
C13 C12 H12 . . 119.5 ?
C11 C12 H12 . . 119.5 ?
C16 C11 C12 . . 119.8(3) ?
C16 C11 C10 . . 123.1(3) ?
C12 C11 C10 . . 117.0(3) ?
O1 C10 C11 . . 119.3(3) ?
O1 C10 C3 . . 118.8(3) ?
C11 C10 C3 . . 121.7(3) ?
N1 C3 C19 . . 110.2(2) ?
N1 C3 C10 . . 106.8(2) ?
C19 C3 C10 . . 114.0(2) ?
N1 C3 C2 . . 100.1(2) ?
C19 C3 C2 . . 116.5(2) ?
C10 C3 C2 . . 108.0(2) ?
C1 C2 C4 . . 110.3(2) ?
C1 C2 C3 . . 100.6(2) ?
C4 C2 C3 . . 116.5(2) ?
C1 C2 H2 . . 109.7 ?
C4 C2 H2 . . 109.7 ?
C3 C2 H2 . . 109.7 ?
O2 C35 C36 . . 120.3(3) ?
O2 C35 C28 . . 118.2(3) ?
C36 C35 C28 . . 121.3(3) ?
C37 C36 C41 . . 120.0(3) ?
C37 C36 C35 . . 117.7(3) ?
C41 C36 C35 . . 122.2(3) ?
C38 C37 C36 . . 120.6(3) ?
C38 C37 H37 . . 119.7 ?
C36 C37 H37 . . 119.7 ?
C37 C38 C39 . . 119.9(3) ?
C37 C38 H38 . . 120.1 ?
C39 C38 H38 . . 120.1 ?
C40 C39 C38 . . 120.1(3) ?
C40 C39 H39 . . 119.9 ?
C38 C39 H39 . . 119.9 ?
C14 C15 C16 . . 121.4(3) ?
C14 C15 H15 . . 119.3 ?
C16 C15 H15 . . 119.3 ?
C11 C16 C15 . . 117.9(3) ?
C11 C16 C17 . . 121.4(3) ?
C15 C16 C17 . . 120.6(3) ?
C33 C34 C29 . . 119.8(3) ?
C33 C34 H34 . . 120.1 ?
C29 C34 H34 . . 120.1 ?
C32 C33 C34 . . 120.8(4) ?
C32 C33 H33 . . 119.6 ?
C34 C33 H33 . . 119.6 ?
C33 C32 C31 . . 119.7(4) ?
C33 C32 H32 . . 120.1 ?
C31 C32 H32 . . 120.1 ?
C32 C31 C30 . . 119.8(4) ?
C32 C31 H31 . . 120.1 ?
C30 C31 H31 . . 120.1 ?
C29 C30 C31 . . 121.7(3) ?
C29 C30 H30 . . 119.2 ?
C31 C30 H30 . . 119.2 ?
C39 C40 C41 . . 121.5(3) ?
C39 C40 H40 . . 119.2 ?
C41 C40 H40 . . 119.2 ?
C40 C41 C36 . . 117.8(3) ?
C40 C41 C42 . . 121.8(3) ?
C36 C41 C42 . . 120.4(3) ?
C41 C42 C43 . . 112.3(2) ?
C41 C42 H42A . . 109.2 ?
C43 C42 H42A . . 109.2 ?
C41 C42 H42B . . 109.2 ?
C43 C42 H42B . . 109.2 ?
H42A C42 H42B . . 107.9 ?
C42 C43 C44 . . 114.0(2) ?
C42 C43 H43A . . 108.8 ?
C44 C43 H43A . . 108.8 ?
C42 C43 H43B . . 108.8 ?
C44 C43 H43B . . 108.8 ?
H43A C43 H43B . . 107.6 ?
C28 C44 C43 . . 116.1(2) ?
C28 C44 H44A . . 108.3 ?
C43 C44 H44A . . 108.3 ?
C28 C44 H44B . . 108.3 ?
C43 C44 H44B . . 108.3 ?
H44A C44 H44B . . 107.4 ?
C46 C45 N3 . . 122.8(3) ?
C46 C45 C50 . . 118.1(3) ?
N3 C45 C50 . . 119.0(3) ?
C47 C46 C45 . . 120.4(3) ?
C47 C46 H46 . . 119.8 ?
C45 C46 H46 . . 119.8 ?
C48 C47 C46 . . 121.1(3) ?
C48 C47 H47 . . 119.5 ?
C46 C47 H47 . . 119.5 ?
C47 C48 C49 . . 119.0(3) ?
C47 C48 H48 . . 120.5 ?
C49 C48 H48 . . 120.5 ?
C48 C49 C50 . . 121.1(3) ?
C48 C49 H49 . . 119.4 ?
C50 C49 H49 . . 119.4 ?
C49 C50 C45 . . 120.3(3) ?
C49 C50 H50 . . 119.8 ?
C45 C50 H50 . . 119.8 ?
C5 C4 C9 . . 118.9(3) ?
C5 C4 C2 . . 120.7(3) ?
C9 C4 C2 . . 120.3(3) ?
C6 C5 C4 . . 120.7(4) ?
C6 C5 H5 . . 119.6 ?
C4 C5 H5 . . 119.6 ?
C7 C6 C5 . . 120.3(5) ?
C7 C6 H6 . . 119.9 ?
C5 C6 H6 . . 119.9 ?
C6 C7 C8 . . 120.3(5) ?
C6 C7 H7 . . 119.8 ?
C8 C7 H7 . . 119.8 ?
C7 C8 C9 . . 120.3(4) ?
C7 C8 H8 . . 119.9 ?
C9 C8 H8 . . 119.9 ?
C8 C9 C4 . . 119.4(4) ?
C8 C9 H9 . . 120.3 ?
C4 C9 H9 . . 120.3 ?
C21 C20 C25 . . 118.7(3) ?
C21 C20 N1 . . 123.0(3) ?
C25 C20 N1 . . 118.3(3) ?
C24 C25 C20 . . 119.9(3) ?
C24 C25 H25 . . 120.1 ?
C20 C25 H25 . . 120.1 ?
C23 C24 C25 . . 121.0(3) ?
C23 C24 H24 . . 119.5 ?
C25 C24 H24 . . 119.5 ?
C22 C23 C24 . . 119.4(3) ?
C22 C23 H23 . . 120.3 ?
C24 C23 H23 . . 120.3 ?
C23 C22 C21 . . 120.5(3) ?
C23 C22 H22 . . 119.8 ?
C21 C22 H22 . . 119.8 ?
C20 C21 C22 . . 120.5(3) ?
C20 C21 H21 . . 119.8 ?
C22 C21 H21 . . 119.8 ?
C3 C19 C18 . . 117.0(2) ?
C3 C19 H19A . . 108.1 ?
C18 C19 H19A . . 108.1 ?
C3 C19 H19B . . 108.1 ?
C18 C19 H19B . . 108.1 ?
H19A C19 H19B . . 107.3 ?
C17 C18 C19 . . 114.4(3) ?
C17 C18 H18A . . 108.7 ?
C19 C18 H18A . . 108.7 ?
C17 C18 H18B . . 108.7 ?
C19 C18 H18B . . 108.7 ?
H18A C18 H18B . . 107.6 ?
C16 C17 C18 . . 112.9(2) ?
C16 C17 H17A . . 109.0 ?
C18 C17 H17A . . 109.0 ?
C16 C17 H17B . . 109.0 ?
C18 C17 H17B . . 109.0 ?
H17A C17 H17B . . 107.8 ?
N5 C52 H52A . . 109.5 ?
N5 C52 H52B . . 109.5 ?
H52A C52 H52B . . 109.5 ?
N5 C52 H52C . . 109.5 ?
H52A C52 H52C . . 109.5 ?
H52B C52 H52C . . 109.5 ?
O3 C53 N5 . . 125.5(6) ?
O3 C53 H53 . . 117.3 ?
N5 C53 H53 . . 117.3 ?
N5 C51 H51A . . 109.5 ?
N5 C51 H51B . . 109.5 ?
H51A C51 H51B . . 109.5 ?
N5 C51 H51C . . 109.5 ?
H51A C51 H51C . . 109.5 ?
H51B C51 H51C . . 109.5 ?
N6 C55 H55A . . 109.5 ?
N6 C55 H55B . . 109.5 ?
H55A C55 H55B . . 109.5 ?
N6 C55 H55C . . 109.5 ?
H55A C55 H55C . . 109.5 ?
H55B C55 H55C . . 109.5 ?
O4 C56 N6 . . 106.5(9) ?
O4 C56 H56 . . 126.8 ?
N6 C56 H56 . . 126.8 ?
N6 C54 H54A . . 109.5 ?
N6 C54 H54B . . 109.5 ?
H54A C54 H54B . . 109.5 ?
N6 C54 H54C . . 109.5 ?
H54A C54 H54C . . 109.5 ?
H54B C54 H54C . . 109.5 ?
C56 N6 C55 . . 122.9(7) ?
C56 N6 C54 . . 120.2(7) ?
C55 N6 C54 . . 116.7(7) ?

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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
N1 N2 C1 C26 . . . . -178.1(3) ?
N1 N2 C1 C2 . . . . -3.1(3) ?
N3 N4 C26 C1 . . . . -177.1(3) ?
N3 N4 C26 C27 . . . . -1.6(3) ?
N2 C1 C26 N4 . . . . -175.6(3) ?
C2 C1 C26 N4 . . . . 9.8(4) ?
N2 C1 C26 C27 . . . . 9.3(5) ?
C2 C1 C26 C27 . . . . -165.3(3) ?
N4 C26 C27 C29 . . . . -117.5(3) ?
C1 C26 C27 C29 . . . . 57.8(4) ?
N4 C26 C27 C28 . . . . 8.1(3) ?
C1 C26 C27 C28 . . . . -176.6(3) ?
C26 C27 C28 N3 . . . . -10.4(3) ?
C29 C27 C28 N3 . . . . 108.9(3) ?
C26 C27 C28 C44 . . . . -128.5(2) ?
C29 C27 C28 C44 . . . . -9.2(3) ?
C26 C27 C28 C35 . . . . 100.6(2) ?
C29 C27 C28 C35 . . . . -140.1(2) ?
C1 N2 N1 C20 . . . . -168.9(3) ?
C1 N2 N1 C3 . . . . -10.3(3) ?
C26 N4 N3 C45 . . . . -168.7(3) ?
C26 N4 N3 C28 . . . . -6.6(3) ?
C44 C28 N3 N4 . . . . 133.4(2) ?
C35 C28 N3 N4 . . . . -102.5(2) ?
C27 C28 N3 N4 . . . . 10.9(3) ?
C44 C28 N3 C45 . . . . -66.9(4) ?
C35 C28 N3 C45 . . . . 57.2(3) ?
C27 C28 N3 C45 . . . . 170.7(3) ?
C26 C27 C29 C30 . . . . 48.3(3) ?
C28 C27 C29 C30 . . . . -66.7(4) ?
C26 C27 C29 C34 . . . . -126.9(3) ?
C28 C27 C29 C34 . . . . 118.2(3) ?
C15 C14 C13 C12 . . . . -0.5(5) ?
C14 C13 C12 C11 . . . . -0.7(5) ?
C13 C12 C11 C16 . . . . 0.9(5) ?
C13 C12 C11 C10 . . . . -179.0(3) ?
C16 C11 C10 O1 . . . . 144.0(3) ?
C12 C11 C10 O1 . . . . -36.1(4) ?
C16 C11 C10 C3 . . . . -40.7(4) ?
C12 C11 C10 C3 . . . . 139.2(3) ?
N2 N1 C3 C19 . . . . 140.9(2) ?
C20 N1 C3 C19 . . . . -63.0(4) ?
N2 N1 C3 C10 . . . . -94.8(3) ?
C20 N1 C3 C10 . . . . 61.4(4) ?
N2 N1 C3 C2 . . . . 17.7(3) ?
C20 N1 C3 C2 . . . . 173.8(3) ?
O1 C10 C3 N1 . . . . 42.7(3) ?
C11 C10 C3 N1 . . . . -132.6(3) ?
O1 C10 C3 C19 . . . . 164.6(3) ?
C11 C10 C3 C19 . . . . -10.7(4) ?
O1 C10 C3 C2 . . . . -64.2(3) ?
C11 C10 C3 C2 . . . . 120.5(3) ?
N2 C1 C2 C4 . . . . -109.9(3) ?
C26 C1 C2 C4 . . . . 64.9(4) ?
N2 C1 C2 C3 . . . . 13.7(3) ?
C26 C1 C2 C3 . . . . -171.5(3) ?
N1 C3 C2 C1 . . . . -17.1(3) ?
C19 C3 C2 C1 . . . . -135.8(2) ?
C10 C3 C2 C1 . . . . 94.4(3) ?
N1 C3 C2 C4 . . . . 102.1(3) ?
C19 C3 C2 C4 . . . . -16.6(3) ?
C10 C3 C2 C4 . . . . -146.4(2) ?
N3 C28 C35 O2 . . . . 46.2(3) ?
C44 C28 C35 O2 . . . . 167.1(2) ?
C27 C28 C35 O2 . . . . -61.3(3) ?
N3 C28 C35 C36 . . . . -128.5(3) ?
C44 C28 C35 C36 . . . . -7.5(4) ?
C27 C28 C35 C36 . . . . 124.1(3) ?
O2 C35 C36 C37 . . . . -38.2(4) ?
C28 C35 C36 C37 . . . . 136.4(3) ?
O2 C35 C36 C41 . . . . 141.6(3) ?
C28 C35 C36 C41 . . . . -43.8(4) ?
C41 C36 C37 C38 . . . . 2.1(5) ?
C35 C36 C37 C38 . . . . -178.0(3) ?
C36 C37 C38 C39 . . . . -1.2(6) ?
C37 C38 C39 C40 . . . . -0.4(6) ?
C13 C14 C15 C16 . . . . 1.5(5) ?
C12 C11 C16 C15 . . . . 0.1(4) ?
C10 C11 C16 C15 . . . . 180.0(3) ?
C12 C11 C16 C17 . . . . 179.7(3) ?
C10 C11 C16 C17 . . . . -0.4(4) ?
C14 C15 C16 C11 . . . . -1.2(5) ?
C14 C15 C16 C17 . . . . 179.2(3) ?
C30 C29 C34 C33 . . . . 0.5(5) ?
C27 C29 C34 C33 . . . . 175.8(3) ?
C29 C34 C33 C32 . . . . -0.3(5) ?
C34 C33 C32 C31 . . . . -0.1(6) ?
C33 C32 C31 C30 . . . . 0.2(6) ?
C34 C29 C30 C31 . . . . -0.3(5) ?
C27 C29 C30 C31 . . . . -175.6(3) ?
C32 C31 C30 C29 . . . . 0.0(5) ?
C38 C39 C40 C41 . . . . 1.1(6) ?
C39 C40 C41 C36 . . . . -0.2(5) ?
C39 C40 C41 C42 . . . . 179.2(3) ?
C37 C36 C41 C40 . . . . -1.4(5) ?
C35 C36 C41 C40 . . . . 178.8(3) ?
C37 C36 C41 C42 . . . . 179.2(3) ?
C35 C36 C41 C42 . . . . -0.6(4) ?
C40 C41 C42 C43 . . . . -105.0(3) ?
C36 C41 C42 C43 . . . . 74.4(4) ?
C41 C42 C43 C44 . . . . -51.0(3) ?
N3 C28 C44 C43 . . . . -170.0(2) ?
C35 C28 C44 C43 . . . . 71.2(3) ?
C27 C28 C44 C43 . . . . -57.1(3) ?
C42 C43 C44 C28 . . . . -37.2(4) ?
N4 N3 C45 C46 . . . . 162.2(3) ?
C28 N3 C45 C46 . . . . 3.1(5) ?
N4 N3 C45 C50 . . . . -20.5(4) ?
C28 N3 C45 C50 . . . . -179.6(3) ?
N3 C45 C46 C47 . . . . 175.9(3) ?
C50 C45 C46 C47 . . . . -1.4(5) ?
C45 C46 C47 C48 . . . . -0.2(6) ?
C46 C47 C48 C49 . . . . 2.0(6) ?
C47 C48 C49 C50 . . . . -2.2(6) ?
C48 C49 C50 C45 . . . . 0.6(6) ?
C46 C45 C50 C49 . . . . 1.2(5) ?
N3 C45 C50 C49 . . . . -176.2(3) ?
C1 C2 C4 C5 . . . . 52.0(3) ?
C3 C2 C4 C5 . . . . -61.8(4) ?
C1 C2 C4 C9 . . . . -127.2(3) ?
C3 C2 C4 C9 . . . . 119.0(3) ?
C9 C4 C5 C6 . . . . -2.6(5) ?
C2 C4 C5 C6 . . . . 178.2(3) ?
C4 C5 C6 C7 . . . . 0.6(6) ?
C5 C6 C7 C8 . . . . 1.3(7) ?
C6 C7 C8 C9 . . . . -1.0(7) ?
C7 C8 C9 C4 . . . . -1.0(6) ?
C5 C4 C9 C8 . . . . 2.8(5) ?
C2 C4 C9 C8 . . . . -178.0(3) ?
N2 N1 C20 C21 . . . . 150.4(3) ?
C3 N1 C20 C21 . . . . -4.7(5) ?
N2 N1 C20 C25 . . . . -30.6(4) ?
C3 N1 C20 C25 . . . . 174.2(3) ?
C21 C20 C25 C24 . . . . -1.4(5) ?
N1 C20 C25 C24 . . . . 179.6(3) ?
C20 C25 C24 C23 . . . . 1.1(5) ?
C25 C24 C23 C22 . . . . 0.0(6) ?
C24 C23 C22 C21 . . . . -0.9(6) ?
C25 C20 C21 C22 . . . . 0.5(5) ?
N1 C20 C21 C22 . . . . 179.4(3) ?
C23 C22 C21 C20 . . . . 0.7(5) ?
N1 C3 C19 C18 . . . . -167.4(2) ?
C10 C3 C19 C18 . . . . 72.5(3) ?
C2 C3 C19 C18 . . . . -54.3(3) ?
C3 C19 C18 C17 . . . . -37.5(4) ?
C11 C16 C17 C18 . . . . 71.7(4) ?
C15 C16 C17 C18 . . . . -108.7(3) ?
C19 C18 C17 C16 . . . . -49.4(4) ?
C51 N5 C53 O3 . . . . 179.6(4) ?
C52 N5 C53 O3 . . . . 4.0(7) ?
O4 C56 N6 C55 . . . . -6.4(10) ?
O4 C56 N6 C54 . . . . 168.7(7) ?

####################################################################### 
# 
# 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_I
_database_code_depnum_ccdc_archive 'CCDC 1048197'
_audit_update_record             
;
2015-02-08 deposited with the CCDC.
2015-03-04 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            Hamada_K3_ppt3_22_06_14
_chemical_formula_moiety         ?
_chemical_formula_sum            'C50 H40 Cl2 N4 O2'
_chemical_formula_iupac          ?
_chemical_formula_weight         799.76

_chemical_melting_point          ?

_space_group_crystal_system      orthorhombic
_space_group_name_H-M_alt        'P c c a'
_space_group_name_Hall           '-P 2a 2ac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x+1/2, -y, -z+1/2'
'-x, y, -z+1/2'
'-x+1/2, -y, z'
'-x, -y, -z'
'-x-1/2, y, z-1/2'
'x, -y, z-1/2'
'x-1/2, y, -z'

_cell_length_a                   22.2297(8)
_cell_length_b                   11.6884(5)
_cell_length_c                   15.5606(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4043.1(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4323
_cell_measurement_theta_min      3.7817
_cell_measurement_theta_max      65.8695
_cell_measurement_temperature    296.(2)

_exptl_crystal_description       Block
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_size_max          0.310
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.060
_exptl_crystal_density_diffrn    1.314
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1672

_exptl_absorpt_coefficient_mu    1.811
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS Inc.)'
_exptl_absorpt_correction_T_min  0.71
_exptl_absorpt_correction_T_max  0.89

_exptl_special_details           
;
;

_diffrn_ambient_temperature      296.(2)

_diffrn_source                   ?
_diffrn_source_type              ?

_diffrn_radiation_type           ?
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_monochromator  ?

_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?

_diffrn_detector_area_resol_mean 8.3333

_diffrn_reflns_number            12902
_diffrn_reflns_av_R_equivalents  0.0348
_diffrn_reflns_av_sigmaI/netI    0.0321
_diffrn_reflns_theta_min         5.13
_diffrn_reflns_theta_max         66.62
_diffrn_reflns_theta_full        66.62
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measured_fraction_theta_full 0.980
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       17

_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.
;

_reflns_number_total             3511
_reflns_number_gt                2494
_reflns_threshold_expression     >2sigma(I)

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0719
_refine_ls_R_factor_gt           0.0498
_refine_ls_wR_factor_gt          0.1273
_refine_ls_wR_factor_ref         0.1463
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_restrained_S_all      1.035
_refine_ls_number_reflns         3511
_refine_ls_number_parameters     262
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0636P)²+1.7587P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap

_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.441
_refine_diff_density_min         -0.530
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       'Bruker Instrument Service v2012.4.0.0'
_computing_cell_refinement       'SAINT V8.18C (Bruker AXS Inc., 2011)'
_computing_data_reduction        'SAINT V8.18C (Bruker AXS Inc., 2011)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl Cl1 0.71517(5) 0.65925(8) 1.24136(6) 0.1026(3) Uani d . 1 . .
O O1 0.59698(8) 0.99379(17) 0.73303(11) 0.0707(5) Uani d . 1 . .
N N2 0.62751(8) 1.06821(17) 0.88996(14) 0.0571(5) Uani d . 1 . .
N N1 0.68765(8) 1.09357(17) 0.88839(13) 0.0528(5) Uani d . 1 . .
C C14 0.61309(14) 0.5770(3) 0.6853(2) 0.0834(9) Uani d . 1 . .
H H14 0.617 0.5035 0.663 0.1 Uiso calc R 1 . .
C C15 0.63731(13) 0.6684(3) 0.6422(2) 0.0779(8) Uani d . 1 . .
H H15 0.6574 0.6575 0.5904 0.093 Uiso calc R 1 . .
C C16 0.63162(12) 0.7768(3) 0.67664(17) 0.0653(7) Uani d . 1 . .
H H16 0.6477 0.8389 0.6472 0.078 Uiso calc R 1 . .
C C17 0.60212(10) 0.7951(2) 0.75497(15) 0.0534(6) Uani d . 1 . .
C C18 0.60182(9) 0.9174(2) 0.78491(16) 0.0526(6) Uani d . 1 . .
C C8 0.61523(9) 0.9446(2) 0.88065(15) 0.0493(6) Uani d . 1 . .
C C7 0.67964(9) 0.89295(19) 0.89930(15) 0.0481(5) Uani d . 1 . .
H H7 0.6902 0.8395 0.8532 0.058 Uiso calc R 1 . .
C C25 0.71775(9) 0.9991(2) 0.89090(14) 0.0485(5) Uani d . 1 . .
C C12 0.57702(11) 0.7027(2) 0.79849(17) 0.0598(6) Uani d . 1 . .
C C13 0.58311(15) 0.5942(3) 0.7612(2) 0.0784(8) Uani d . 1 . .
H H13 0.5662 0.5315 0.789 0.094 Uiso calc R 1 . .
C C11 0.54115(14) 0.7118(3) 0.88000(18) 0.0743(8) Uani d . 1 . .
H H11A 0.5662 0.6854 0.927 0.089 Uiso calc R 1 . .
H H11B 0.5073 0.6596 0.8758 0.089 Uiso calc R 1 . .
C C10 0.51719(11) 0.8280(2) 0.90310(17) 0.0638(7) Uani d . 1 . .
H H10A 0.4847 0.8188 0.9441 0.077 Uiso calc R 1 . .
H H10B 0.5006 0.8632 0.8519 0.077 Uiso calc R 1 . .
C C9 0.56405(10) 0.9075(2) 0.94123(16) 0.0562(6) Uani d . 1 . .
H H9A 0.5818 0.87 0.9907 0.067 Uiso calc R 1 . .
H H9B 0.5438 0.9757 0.9617 0.067 Uiso calc R 1 . .
C C1 0.68882(9) 0.83447(19) 0.98502(15) 0.0488(5) Uani d . 1 . .
C C2 0.68894(12) 0.8953(2) 1.06129(17) 0.0598(6) Uani d . 1 . .
H H2 0.6836 0.9742 1.0596 0.072 Uiso calc R 1 . .
C C3 0.69681(12) 0.8424(2) 1.14007(18) 0.0658(7) Uani d . 1 . .
H H3 0.6968 0.8853 1.1904 0.079 Uiso calc R 1 . .
C C4 0.70455(12) 0.7263(2) 1.14308(19) 0.0662(7) Uani d . 1 . .
C C5 0.70474(13) 0.6635(2) 1.0688(2) 0.0725(8) Uani d . 1 . .
H H5 0.7101 0.5847 1.0712 0.087 Uiso calc R 1 . .
C C6 0.69691(12) 0.7172(2) 0.98980(19) 0.0622(7) Uani d . 1 . .
H H6 0.6971 0.6738 0.9397 0.075 Uiso calc R 1 . .
C C19 0.58637(10) 1.1599(2) 0.88932(16) 0.0546(6) Uani d . 1 . .
C C20 0.52727(11) 1.1468(3) 0.86139(17) 0.0647(7) Uani d . 1 . .
H H20 0.5141 1.0765 0.8407 0.078 Uiso calc R 1 . .
C C21 0.48835(13) 1.2386(3) 0.86449(19) 0.0753(8) Uani d . 1 . .
H H21 0.4489 1.2298 0.8456 0.09 Uiso calc R 1 . .
C C22 0.50704(15) 1.3428(3) 0.8951(2) 0.0843(10) Uani d . 1 . .
H H22 0.4803 1.404 0.8975 0.101 Uiso calc R 1 . .
C C23 0.56557(15) 1.3562(3) 0.9224(2) 0.0818(9) Uani d . 1 . .
H H23 0.5784 1.4267 0.9431 0.098 Uiso calc R 1 . .
C C24 0.60526(12) 1.2656(2) 0.91911(18) 0.0658(7) Uani d . 1 . .
H H24 0.6448 1.2756 0.937 0.079 Uiso calc R 1 . .


_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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Cl1 C4 . 1.735(3) ?
O1 C18 . 1.208(3) ?
N2 N1 . 1.370(3) ?
N2 C19 . 1.409(3) ?
N2 C8 . 1.477(3) ?
N1 C25 . 1.292(3) ?
C14 C15 . 1.371(5) ?
C14 C13 . 1.371(4) ?
C14 H14 . 0.93 ?
C15 C16 . 1.382(4) ?
C15 H15 . 0.93 ?
C16 C17 . 1.401(3) ?
C16 H16 . 0.93 ?
C17 C12 . 1.392(3) ?
C17 C18 . 1.503(4) ?
C18 C8 . 1.552(3) ?
C8 C9 . 1.540(3) ?
C8 C7 . 1.581(3) ?
C7 C25 . 1.508(3) ?
C7 C1 . 1.513(3) ?
C7 H7 . 0.98 ?
C25 C25 4_675 1.434(4) ?
C12 C13 . 1.402(4) ?
C12 C11 . 1.502(4) ?
C13 H13 . 0.93 ?
C11 C10 . 1.502(4) ?
C11 H11A . 0.97 ?
C11 H11B . 0.97 ?
C10 C9 . 1.517(3) ?
C10 H10A . 0.97 ?
C10 H10B . 0.97 ?
C9 H9A . 0.97 ?
C9 H9B . 0.97 ?
C1 C2 . 1.384(3) ?
C1 C6 . 1.385(3) ?
C2 C3 . 1.384(4) ?
C2 H2 . 0.93 ?
C3 C4 . 1.369(4) ?
C3 H3 . 0.93 ?
C4 C5 . 1.369(4) ?
C5 C6 . 1.391(4) ?
C5 H5 . 0.93 ?
C6 H6 . 0.93 ?
C19 C24 . 1.385(4) ?
C19 C20 . 1.392(3) ?
C20 C21 . 1.379(4) ?
C20 H20 . 0.93 ?
C21 C22 . 1.372(5) ?
C21 H21 . 0.93 ?
C22 C23 . 1.377(4) ?
C22 H22 . 0.93 ?
C23 C24 . 1.379(4) ?
C23 H23 . 0.93 ?
C24 H24 . 0.93 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N1 N2 C19 . . 118.0(2) ?
N1 N2 C8 . . 112.97(17) ?
C19 N2 C8 . . 128.55(19) ?
C25 N1 N2 . . 108.65(19) ?
C15 C14 C13 . . 119.8(3) ?
C15 C14 H14 . . 120.1 ?
C13 C14 H14 . . 120.1 ?
C14 C15 C16 . . 119.3(3) ?
C14 C15 H15 . . 120.4 ?
C16 C15 H15 . . 120.4 ?
C15 C16 C17 . . 121.4(3) ?
C15 C16 H16 . . 119.3 ?
C17 C16 H16 . . 119.3 ?
C12 C17 C16 . . 119.5(2) ?
C12 C17 C18 . . 125.8(2) ?
C16 C17 C18 . . 114.7(2) ?
O1 C18 C17 . . 119.7(2) ?
O1 C18 C8 . . 120.5(2) ?
C17 C18 C8 . . 119.4(2) ?
N2 C8 C9 . . 110.62(19) ?
N2 C8 C18 . . 109.2(2) ?
C9 C8 C18 . . 112.83(18) ?
N2 C8 C7 . . 100.84(17) ?
C9 C8 C7 . . 116.70(19) ?
C18 C8 C7 . . 105.78(18) ?
C25 C7 C1 . . 111.87(18) ?
C25 C7 C8 . . 100.30(18) ?
C1 C7 C8 . . 117.16(18) ?
C25 C7 H7 . . 109.0 ?
C1 C7 H7 . . 109.0 ?
C8 C7 H7 . . 109.0 ?
N1 C25 C25 . 4_675 120.3(3) ?
N1 C25 C7 . . 114.53(18) ?
C25 C25 C7 4_675 . 125.0(3) ?
C17 C12 C13 . . 117.5(3) ?
C17 C12 C11 . . 124.7(2) ?
C13 C12 C11 . . 117.7(3) ?
C14 C13 C12 . . 122.5(3) ?
C14 C13 H13 . . 118.8 ?
C12 C13 H13 . . 118.8 ?
C12 C11 C10 . . 117.0(2) ?
C12 C11 H11A . . 108.1 ?
C10 C11 H11A . . 108.1 ?
C12 C11 H11B . . 108.1 ?
C10 C11 H11B . . 108.1 ?
H11A C11 H11B . . 107.3 ?
C11 C10 C9 . . 113.8(2) ?
C11 C10 H10A . . 108.8 ?
C9 C10 H10A . . 108.8 ?
C11 C10 H10B . . 108.8 ?
C9 C10 H10B . . 108.8 ?
H10A C10 H10B . . 107.7 ?
C10 C9 C8 . . 116.1(2) ?
C10 C9 H9A . . 108.3 ?
C8 C9 H9A . . 108.3 ?
C10 C9 H9B . . 108.3 ?
C8 C9 H9B . . 108.3 ?
H9A C9 H9B . . 107.4 ?
C2 C1 C6 . . 117.6(2) ?
C2 C1 C7 . . 121.6(2) ?
C6 C1 C7 . . 120.8(2) ?
C1 C2 C3 . . 122.0(2) ?
C1 C2 H2 . . 119.0 ?
C3 C2 H2 . . 119.0 ?
C4 C3 C2 . . 119.3(3) ?
C4 C3 H3 . . 120.3 ?
C2 C3 H3 . . 120.3 ?
C3 C4 C5 . . 120.2(3) ?
C3 C4 Cl1 . . 119.7(2) ?
C5 C4 Cl1 . . 120.1(2) ?
C4 C5 C6 . . 120.3(2) ?
C4 C5 H5 . . 119.9 ?
C6 C5 H5 . . 119.9 ?
C1 C6 C5 . . 120.7(3) ?
C1 C6 H6 . . 119.7 ?
C5 C6 H6 . . 119.7 ?
C24 C19 C20 . . 119.3(2) ?
C24 C19 N2 . . 118.7(2) ?
C20 C19 N2 . . 122.1(2) ?
C21 C20 C19 . . 119.7(3) ?
C21 C20 H20 . . 120.2 ?
C19 C20 H20 . . 120.2 ?
C22 C21 C20 . . 120.9(3) ?
C22 C21 H21 . . 119.6 ?
C20 C21 H21 . . 119.6 ?
C21 C22 C23 . . 119.6(3) ?
C21 C22 H22 . . 120.2 ?
C23 C22 H22 . . 120.2 ?
C22 C23 C24 . . 120.4(3) ?
C22 C23 H23 . . 119.8 ?
C24 C23 H23 . . 119.8 ?
C23 C24 C19 . . 120.2(3) ?
C23 C24 H24 . . 119.9 ?
C19 C24 H24 . . 119.9 ?

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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C19 N2 N1 C25 . . . . 178.8(2) ?
C8 N2 N1 C25 . . . . -8.7(3) ?
C13 C14 C15 C16 . . . . 0.7(5) ?
C14 C15 C16 C17 . . . . 0.6(4) ?
C15 C16 C17 C12 . . . . -1.2(4) ?
C15 C16 C17 C18 . . . . 177.9(2) ?
C12 C17 C18 O1 . . . . -144.4(2) ?
C16 C17 C18 O1 . . . . 36.6(3) ?
C12 C17 C18 C8 . . . . 42.7(3) ?
C16 C17 C18 C8 . . . . -136.2(2) ?
N1 N2 C8 C9 . . . . 139.5(2) ?
C19 N2 C8 C9 . . . . -49.0(3) ?
N1 N2 C8 C18 . . . . -95.7(2) ?
C19 N2 C8 C18 . . . . 75.8(3) ?
N1 N2 C8 C7 . . . . 15.4(3) ?
C19 N2 C8 C7 . . . . -173.1(2) ?
O1 C18 C8 N2 . . . . -7.0(3) ?
C17 C18 C8 N2 . . . . 165.83(18) ?
O1 C18 C8 C9 . . . . 116.5(2) ?
C17 C18 C8 C9 . . . . -70.7(3) ?
O1 C18 C8 C7 . . . . -114.8(2) ?
C17 C18 C8 C7 . . . . 58.0(2) ?
N2 C8 C7 C25 . . . . -15.0(2) ?
C9 C8 C7 C25 . . . . -134.8(2) ?
C18 C8 C7 C25 . . . . 98.8(2) ?
N2 C8 C7 C1 . . . . 106.3(2) ?
C9 C8 C7 C1 . . . . -13.6(3) ?
C18 C8 C7 C1 . . . . -140.0(2) ?
N2 N1 C25 C25 . . . 4_675 -179.35(12) ?
N2 N1 C25 C7 . . . . -3.0(3) ?
C1 C7 C25 N1 . . . . -112.9(2) ?
C8 C7 C25 N1 . . . . 12.1(2) ?
C1 C7 C25 C25 . . . 4_675 63.3(2) ?
C8 C7 C25 C25 . . . 4_675 -171.79(11) ?
C16 C17 C12 C13 . . . . 0.5(4) ?
C18 C17 C12 C13 . . . . -178.5(2) ?
C16 C17 C12 C11 . . . . -176.2(3) ?
C18 C17 C12 C11 . . . . 4.9(4) ?
C15 C14 C13 C12 . . . . -1.4(5) ?
C17 C12 C13 C14 . . . . 0.8(4) ?
C11 C12 C13 C14 . . . . 177.7(3) ?
C17 C12 C11 C10 . . . . 16.8(4) ?
C13 C12 C11 C10 . . . . -159.8(2) ?
C12 C11 C10 C9 . . . . -77.6(3) ?
C11 C10 C9 C8 . . . . 66.2(3) ?
N2 C8 C9 C10 . . . . 136.5(2) ?
C18 C8 C9 C10 . . . . 13.8(3) ?
C7 C8 C9 C10 . . . . -109.1(2) ?
C25 C7 C1 C2 . . . . 46.4(3) ?
C8 C7 C1 C2 . . . . -68.6(3) ?
C25 C7 C1 C6 . . . . -134.2(2) ?
C8 C7 C1 C6 . . . . 110.8(2) ?
C6 C1 C2 C3 . . . . 0.0(4) ?
C7 C1 C2 C3 . . . . 179.5(2) ?
C1 C2 C3 C4 . . . . -0.2(4) ?
C2 C3 C4 C5 . . . . 0.3(4) ?
C2 C3 C4 Cl1 . . . . 179.4(2) ?
C3 C4 C5 C6 . . . . -0.2(4) ?
Cl1 C4 C5 C6 . . . . -179.3(2) ?
C2 C1 C6 C5 . . . . 0.1(4) ?
C7 C1 C6 C5 . . . . -179.4(2) ?
C4 C5 C6 C1 . . . . 0.0(4) ?
N1 N2 C19 C24 . . . . -24.0(3) ?
C8 N2 C19 C24 . . . . 164.9(2) ?
N1 N2 C19 C20 . . . . 157.3(2) ?
C8 N2 C19 C20 . . . . -13.8(4) ?
C24 C19 C20 C21 . . . . -0.6(4) ?
N2 C19 C20 C21 . . . . 178.1(2) ?
C19 C20 C21 C22 . . . . -0.3(4) ?
C20 C21 C22 C23 . . . . 0.7(5) ?
C21 C22 C23 C24 . . . . -0.1(5) ?
C22 C23 C24 C19 . . . . -0.8(5) ?
C20 C19 C24 C23 . . . . 1.1(4) ?
N2 C19 C24 C23 . . . . -177.6(3) ?

####################################################################### 
# 
# 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_I
_database_code_depnum_ccdc_archive 'CCDC 1048198'
_audit_update_record             
;
2015-02-08 deposited with the CCDC.
2015-03-04 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            K6
_chemical_formula_moiety         ?
_chemical_formula_sum            'C53 H47 Cl2 N5 O3'
_chemical_formula_iupac          ?
_chemical_formula_weight         872.86

_chemical_melting_point          ?

_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.4329(4)
_cell_length_b                   13.7041(5)
_cell_length_c                   15.7697(5)
_cell_angle_alpha                66.387(2)
_cell_angle_beta                 82.782(2)
_cell_angle_gamma                89.224(2)
_cell_volume                     2244.11(13)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7295
_cell_measurement_theta_min      3.0851
_cell_measurement_theta_max      66.4947
_cell_measurement_temperature    296.(2)

_exptl_crystal_description       Block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_exptl_crystal_density_diffrn    1.292
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             916

_exptl_absorpt_coefficient_mu    1.698
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS Inc.)'
_exptl_absorpt_correction_T_min  0.68
_exptl_absorpt_correction_T_max  0.85

_exptl_special_details           
;
;

_diffrn_ambient_temperature      296.(2)

_diffrn_source                   ?
_diffrn_source_type              ?

_diffrn_radiation_type           ?
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_monochromator  ?

_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?

_diffrn_detector_area_resol_mean 8.3333

_diffrn_reflns_number            22943
_diffrn_reflns_av_R_equivalents  0.0312
_diffrn_reflns_av_sigmaI/netI    0.0320
_diffrn_reflns_theta_min         3.63
_diffrn_reflns_theta_max         66.66
_diffrn_reflns_theta_full        66.66
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measured_fraction_theta_full 0.986
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18

_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.
;

_reflns_number_total             7846
_reflns_number_gt                6146
_reflns_threshold_expression     >2sigma(I)

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0589
_refine_ls_R_factor_gt           0.0453
_refine_ls_wR_factor_gt          0.1440
_refine_ls_wR_factor_ref         0.1709
_refine_ls_goodness_of_fit_ref   0.674
_refine_ls_restrained_S_all      0.674
_refine_ls_number_reflns         7846
_refine_ls_number_parameters     570
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1730P)²+1.2463P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap

_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.579
_refine_diff_density_min         -0.394
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       'Bruker Instrument Service v2012.4.0.0'
_computing_cell_refinement       'SAINT V8.18C (Bruker AXS Inc., 2011)'
_computing_data_reduction        'SAINT V8.18C (Bruker AXS Inc., 2011)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl Cl1 0.90171(8) 0.48946(6) 0.78398(4) 0.0861(3) Uani d . 1 . .
Cl Cl2 0.73538(6) 0.24822(7) 0.17748(6) 0.0843(2) Uani d . 1 . .
O O1 0.77464(12) 0.67708(12) 0.49485(11) 0.0501(4) Uani d . 1 . .
O O2 0.43861(17) 0.29844(17) -0.10264(12) 0.0741(5) Uani d . 1 . .
C C1 0.99993(16) 0.55534(14) 0.49285(12) 0.0375(4) Uani d . 1 . .
N N2 1.02239(14) 0.62893(12) 0.41011(11) 0.0397(4) Uani d . 1 . .
N N1 1.02370(14) 0.72771(12) 0.41533(11) 0.0387(3) Uani d . 1 . .
N N3 0.32718(15) 0.33604(13) 0.03749(14) 0.0493(4) Uani d . 1 . .
N N4 0.36132(15) 0.44225(13) 0.00140(13) 0.0486(4) Uani d . 1 . .
C C53 0.3341(3) 0.7631(2) 0.3478(2) 0.0842(9) Uani d . 1 . .
H H53 0.2571 0.7437 0.3461 0.101 Uiso calc R 1 . .
N N5 0.4147(2) 0.6912(2) 0.35447(18) 0.0755(6) Uani d . 1 . .
C C51 0.3844(4) 0.5883(3) 0.3577(3) 0.1028(11) Uani d . 1 . .
H H51A 0.3026 0.5851 0.3506 0.154 Uiso calc R 1 . .
H H51B 0.3985 0.5342 0.4166 0.154 Uiso calc R 1 . .
H H51C 0.432 0.5769 0.3081 0.154 Uiso calc R 1 . .
C C14 0.6797(3) 1.0137(2) 0.5238(2) 0.0744(8) Uani d . 1 . .
H H14 0.6433 1.0731 0.5277 0.089 Uiso calc R 1 . .
C C15 0.7456(2) 0.95275(19) 0.59222(19) 0.0607(6) Uani d . 1 . .
H H15 0.7518 0.9708 0.6425 0.073 Uiso calc R 1 . .
C C16 0.80339(19) 0.86403(17) 0.58737(15) 0.0481(5) Uani d . 1 . .
C C11 0.78974(17) 0.83925(15) 0.51138(15) 0.0436(4) Uani d . 1 . .
C C10 0.83814(17) 0.73950(15) 0.50669(13) 0.0386(4) Uani d . 1 . .
C C3 0.97041(16) 0.71619(14) 0.51292(12) 0.0365(4) Uani d . 1 . .
C C2 0.97875(17) 0.59401(14) 0.57036(12) 0.0375(4) Uani d . 1 . .
H H2 0.9018 0.5652 0.6068 0.045 Uiso calc R 1 . .
C C12 0.7218(2) 0.90009(18) 0.44340(18) 0.0571(5) Uani d . 1 . .
H H12 0.7131 0.8817 0.3937 0.069 Uiso calc R 1 . .
C C13 0.6672(3) 0.9878(2) 0.4494(2) 0.0752(8) Uani d . 1 . .
H H13 0.6222 1.0292 0.4036 0.09 Uiso calc R 1 . .
C C17 0.8701(2) 0.79206(19) 0.66375(15) 0.0543(5) Uani d . 1 . .
H H17A 0.8385 0.7196 0.6848 0.065 Uiso calc R 1 . .
H H17B 0.8563 0.8128 0.7161 0.065 Uiso calc R 1 . .
C C18 1.0031(2) 0.79347(18) 0.63557(16) 0.0520(5) Uani d . 1 . .
H H18A 1.0349 0.7314 0.6812 0.062 Uiso calc R 1 . .
H H18B 1.0389 0.8562 0.6375 0.062 Uiso calc R 1 . .
C C19 1.03853(18) 0.79388(16) 0.53839(14) 0.0434(4) Uani d . 1 . .
H H19A 1.0301 0.8654 0.4925 0.052 Uiso calc R 1 . .
H H19B 1.1215 0.7786 0.5328 0.052 Uiso calc R 1 . .
C C4 1.07336(19) 0.55637(15) 0.63399(14) 0.0436(4) Uani d . 1 . .
C C5 1.0475(2) 0.50709(18) 0.73015(15) 0.0575(6) Uani d . 1 . .
C C6 1.1358(4) 0.4684(2) 0.7869(2) 0.0815(9) Uani d . 1 . .
H H6 1.1164 0.4358 0.8513 0.098 Uiso calc R 1 . .
C C7 1.2498(4) 0.4782(3) 0.7482(3) 0.0928(11) Uani d . 1 . .
H H7 1.3087 0.4527 0.7864 0.111 Uiso calc R 1 . .
C C8 1.2795(3) 0.5256(2) 0.6529(3) 0.0788(8) Uani d . 1 . .
H H8 1.358 0.5316 0.6265 0.095 Uiso calc R 1 . .
C C9 1.1911(2) 0.56446(19) 0.59669(18) 0.0579(5) Uani d . 1 . .
H H9 1.2114 0.5968 0.5323 0.069 Uiso calc R 1 . .
C C20 0.98425(18) 0.81037(15) 0.33585(13) 0.0412(4) Uani d . 1 . .
C C21 0.9036(2) 0.78869(17) 0.28650(15) 0.0508(5) Uani d . 1 . .
H H21 0.8763 0.719 0.3034 0.061 Uiso calc R 1 . .
C C22 0.8637(3) 0.8707(2) 0.21212(17) 0.0642(6) Uani d . 1 . .
H H22 0.8099 0.8559 0.1789 0.077 Uiso calc R 1 . .
C C23 0.9035(3) 0.9745(2) 0.18692(18) 0.0695(7) Uani d . 1 . .
H H23 0.8744 1.0298 0.1383 0.083 Uiso calc R 1 . .
C C24 0.9860(3) 0.99579(19) 0.23391(18) 0.0683(7) Uani d . 1 . .
H H24 1.0139 1.0655 0.2163 0.082 Uiso calc R 1 . .
C C25 1.0282(2) 0.91414(17) 0.30744(15) 0.0544(5) Uani d . 1 . .
H H25 1.086 0.9288 0.3378 0.065 Uiso calc R 1 . .
C C39 0.7981(3) 0.1009(4) -0.0705(4) 0.1062(15) Uani d . 1 . .
H H39 0.8656 0.0673 -0.0822 0.127 Uiso calc R 1 . .
C C38 0.7810(3) 0.2036(4) -0.1289(3) 0.0978(12) Uani d . 1 . .
H H38 0.8377 0.2413 -0.179 0.117 Uiso calc R 1 . .
C C37 0.6780(3) 0.2502(3) -0.1123(2) 0.0765(8) Uani d . 1 . .
H H37 0.6646 0.3193 -0.1529 0.092 Uiso calc R 1 . .
C C36 0.5934(2) 0.1962(2) -0.03594(17) 0.0557(6) Uani d . 1 . .
C C35 0.48111(19) 0.25375(17) -0.03193(15) 0.0486(5) Uani d . 1 . .
C C28 0.42883(17) 0.26690(15) 0.05863(14) 0.0437(4) Uani d . 1 . .
C C27 0.51865(17) 0.34309(14) 0.07302(14) 0.0420(4) Uani d . 1 . .
H H27 0.5988 0.3366 0.0459 0.05 Uiso calc R 1 . .
C C26 0.46961(18) 0.44948(15) 0.01557(15) 0.0449(4) Uani d . 1 . .
C C41 0.6127(2) 0.0928(2) 0.0263(2) 0.0634(7) Uani d . 1 . .
C C42 0.5255(3) 0.0282(2) 0.1096(2) 0.0757(8) Uani d . 1 . .
H H42A 0.5606 -0.0385 0.1443 0.091 Uiso calc R 1 . .
H H42B 0.4565 0.0113 0.0874 0.091 Uiso calc R 1 . .
C C43 0.4856(3) 0.0803(2) 0.17588(19) 0.0704(7) Uani d . 1 . .
H H43A 0.5538 0.1146 0.185 0.084 Uiso calc R 1 . .
H H43B 0.4547 0.0252 0.2359 0.084 Uiso calc R 1 . .
C C44 0.3922(2) 0.16228(16) 0.14375(16) 0.0543(5) Uani d . 1 . .
H H44A 0.3621 0.1803 0.1958 0.065 Uiso calc R 1 . .
H H44B 0.3274 0.1287 0.1298 0.065 Uiso calc R 1 . .
C C45 0.21098(17) 0.31025(15) 0.03111(14) 0.0430(4) Uani d . 1 . .
C C46 0.1834(2) 0.22799(18) 0.00633(17) 0.0555(5) Uani d . 1 . .
H H46 0.243 0.1873 -0.0069 0.067 Uiso calc R 1 . .
C C47 0.0674(2) 0.2062(2) 0.00126(18) 0.0606(6) Uani d . 1 . .
H H47 0.0493 0.1501 -0.0144 0.073 Uiso calc R 1 . .
C C48 -0.0217(2) 0.2665(2) 0.01909(18) 0.0611(6) Uani d . 1 . .
H H48 -0.0994 0.2524 0.0143 0.073 Uiso calc R 1 . .
C C49 0.0056(2) 0.3478(2) 0.04416(18) 0.0600(6) Uani d . 1 . .
H H49 -0.0543 0.3884 0.0571 0.072 Uiso calc R 1 . .
C C50 0.12135(19) 0.36999(17) 0.05028(16) 0.0495(5) Uani d . 1 . .
H H50 0.1388 0.4252 0.0673 0.059 Uiso calc R 1 . .
C C40 0.7169(3) 0.0476(3) 0.0048(3) 0.0881(11) Uani d . 1 . .
H H40 0.7312 -0.022 0.0437 0.106 Uiso calc R 1 . .
C C29 0.51668(19) 0.33039(15) 0.17357(15) 0.0468(5) Uani d . 1 . .
C C30 0.6067(2) 0.28477(18) 0.22642(17) 0.0580(6) Uani d . 1 . .
C C31 0.5988(3) 0.2677(2) 0.3200(2) 0.0789(8) Uani d . 1 . .
H H31 0.6598 0.2362 0.3544 0.095 Uiso calc R 1 . .
C C32 0.4997(4) 0.2981(3) 0.3614(2) 0.0920(11) Uani d . 1 . .
H H32 0.4925 0.285 0.4244 0.11 Uiso calc R 1 . .
C C33 0.4117(3) 0.3474(3) 0.3097(2) 0.0822(9) Uani d . 1 . .
H H33 0.3466 0.3704 0.3372 0.099 Uiso calc R 1 . .
C C34 0.4193(2) 0.3630(2) 0.21738(19) 0.0639(6) Uani d . 1 . .
H H34 0.3585 0.3958 0.1834 0.077 Uiso calc R 1 . .
C C52 0.5374(4) 0.7172(5) 0.3500(5) 0.147(2) Uani d . 1 . .
H H52A 0.5457 0.7876 0.3484 0.22 Uiso calc R 1 . .
H H52B 0.5805 0.7146 0.2947 0.22 Uiso calc R 1 . .
H H52C 0.5679 0.6668 0.4041 0.22 Uiso calc R 1 . .
O O3 0.3513(3) 0.8514(2) 0.3439(3) 0.1326(12) Uani d . 1 . .


_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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Cl1 C5 . 1.746(3) ?
Cl2 C30 . 1.737(3) ?
O1 C10 . 1.213(2) ?
O2 C35 . 1.198(3) ?
C1 N2 . 1.286(3) ?
C1 C1 2_766 1.441(4) ?
C1 C2 . 1.508(2) ?
N2 N1 . 1.389(2) ?
N1 C20 . 1.431(2) ?
N1 C3 . 1.529(2) ?
N3 N4 . 1.375(2) ?
N3 C45 . 1.405(3) ?
N3 C28 . 1.474(2) ?
N4 C26 . 1.297(3) ?
C53 O3 . 1.204(4) ?
C53 N5 . 1.321(4) ?
C53 H53 . 0.93 ?
N5 C51 . 1.436(4) ?
N5 C52 . 1.439(5) ?
C51 H51A . 0.96 ?
C51 H51B . 0.96 ?
C51 H51C . 0.96 ?
C14 C15 . 1.377(4) ?
C14 C13 . 1.378(5) ?
C14 H14 . 0.93 ?
C15 C16 . 1.400(3) ?
C15 H15 . 0.93 ?
C16 C11 . 1.396(3) ?
C16 C17 . 1.505(3) ?
C11 C12 . 1.387(3) ?
C11 C10 . 1.494(3) ?
C10 C3 . 1.548(3) ?
C3 C19 . 1.531(3) ?
C3 C2 . 1.561(3) ?
C2 C4 . 1.512(3) ?
C2 H2 . 0.98 ?
C12 C13 . 1.378(3) ?
C12 H12 . 0.93 ?
C13 H13 . 0.93 ?
C17 C18 . 1.528(3) ?
C17 H17A . 0.97 ?
C17 H17B . 0.97 ?
C18 C19 . 1.533(3) ?
C18 H18A . 0.97 ?
C18 H18B . 0.97 ?
C19 H19A . 0.97 ?
C19 H19B . 0.97 ?
C4 C5 . 1.384(3) ?
C4 C9 . 1.387(3) ?
C5 C6 . 1.390(4) ?
C6 C7 . 1.353(5) ?
C6 H6 . 0.93 ?
C7 C8 . 1.375(5) ?
C7 H7 . 0.93 ?
C8 C9 . 1.387(4) ?
C8 H8 . 0.93 ?
C9 H9 . 0.93 ?
C20 C21 . 1.384(3) ?
C20 C25 . 1.389(3) ?
C21 C22 . 1.382(3) ?
C21 H21 . 0.93 ?
C22 C23 . 1.382(4) ?
C22 H22 . 0.93 ?
C23 C24 . 1.371(4) ?
C23 H23 . 0.93 ?
C24 C25 . 1.384(3) ?
C24 H24 . 0.93 ?
C25 H25 . 0.93 ?
C39 C40 . 1.361(6) ?
C39 C38 . 1.366(6) ?
C39 H39 . 0.93 ?
C38 C37 . 1.379(4) ?
C38 H38 . 0.93 ?
C37 C36 . 1.395(4) ?
C37 H37 . 0.93 ?
C36 C41 . 1.397(4) ?
C36 C35 . 1.505(3) ?
C35 C28 . 1.555(3) ?
C28 C44 . 1.538(3) ?
C28 C27 . 1.573(3) ?
C27 C26 . 1.519(3) ?
C27 C29 . 1.522(3) ?
C27 H27 . 0.98 ?
C26 C26 2_665 1.427(4) ?
C41 C40 . 1.402(4) ?
C41 C42 . 1.505(4) ?
C42 C43 . 1.509(4) ?
C42 H42A . 0.97 ?
C42 H42B . 0.97 ?
C43 C44 . 1.519(4) ?
C43 H43A . 0.97 ?
C43 H43B . 0.97 ?
C44 H44A . 0.97 ?
C44 H44B . 0.97 ?
C45 C50 . 1.382(3) ?
C45 C46 . 1.384(3) ?
C46 C47 . 1.383(3) ?
C46 H46 . 0.93 ?
C47 C48 . 1.374(4) ?
C47 H47 . 0.93 ?
C48 C49 . 1.375(4) ?
C48 H48 . 0.93 ?
C49 C50 . 1.386(3) ?
C49 H49 . 0.93 ?
C50 H50 . 0.93 ?
C40 H40 . 0.93 ?
C29 C30 . 1.387(3) ?
C29 C34 . 1.399(3) ?
C30 C31 . 1.390(4) ?
C31 C32 . 1.379(5) ?
C31 H31 . 0.93 ?
C32 C33 . 1.371(5) ?
C32 H32 . 0.93 ?
C33 C34 . 1.376(4) ?
C33 H33 . 0.93 ?
C34 H34 . 0.93 ?
C52 H52A . 0.96 ?
C52 H52B . 0.96 ?
C52 H52C . 0.96 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N2 C1 C1 . 2_766 120.4(2) ?
N2 C1 C2 . . 115.28(16) ?
C1 C1 C2 2_766 . 124.3(2) ?
C1 N2 N1 . . 109.36(15) ?
N2 N1 C20 . . 112.67(14) ?
N2 N1 C3 . . 109.78(13) ?
C20 N1 C3 . . 118.83(14) ?
N4 N3 C45 . . 117.48(16) ?
N4 N3 C28 . . 111.83(15) ?
C45 N3 C28 . . 129.23(16) ?
C26 N4 N3 . . 108.13(16) ?
O3 C53 N5 . . 125.9(4) ?
O3 C53 H53 . . 117.0 ?
N5 C53 H53 . . 117.0 ?
C53 N5 C51 . . 121.3(3) ?
C53 N5 C52 . . 120.8(3) ?
C51 N5 C52 . . 117.7(3) ?
N5 C51 H51A . . 109.5 ?
N5 C51 H51B . . 109.5 ?
H51A C51 H51B . . 109.5 ?
N5 C51 H51C . . 109.5 ?
H51A C51 H51C . . 109.5 ?
H51B C51 H51C . . 109.5 ?
C15 C14 C13 . . 120.8(2) ?
C15 C14 H14 . . 119.6 ?
C13 C14 H14 . . 119.6 ?
C14 C15 C16 . . 121.0(2) ?
C14 C15 H15 . . 119.5 ?
C16 C15 H15 . . 119.5 ?
C11 C16 C15 . . 117.3(2) ?
C11 C16 C17 . . 120.23(18) ?
C15 C16 C17 . . 122.3(2) ?
C12 C11 C16 . . 121.37(19) ?
C12 C11 C10 . . 118.07(19) ?
C16 C11 C10 . . 120.26(18) ?
O1 C10 C11 . . 120.13(17) ?
O1 C10 C3 . . 119.02(16) ?
C11 C10 C3 . . 120.80(16) ?
N1 C3 C19 . . 107.81(15) ?
N1 C3 C10 . . 105.65(14) ?
C19 C3 C10 . . 114.20(15) ?
N1 C3 C2 . . 101.45(13) ?
C19 C3 C2 . . 118.78(16) ?
C10 C3 C2 . . 107.45(15) ?
C1 C2 C4 . . 110.45(15) ?
C1 C2 C3 . . 100.71(14) ?
C4 C2 C3 . . 118.49(16) ?
C1 C2 H2 . . 108.9 ?
C4 C2 H2 . . 108.9 ?
C3 C2 H2 . . 108.9 ?
C13 C12 C11 . . 120.0(2) ?
C13 C12 H12 . . 120.0 ?
C11 C12 H12 . . 120.0 ?
C14 C13 C12 . . 119.5(3) ?
C14 C13 H13 . . 120.2 ?
C12 C13 H13 . . 120.2 ?
C16 C17 C18 . . 114.61(19) ?
C16 C17 H17A . . 108.6 ?
C18 C17 H17A . . 108.6 ?
C16 C17 H17B . . 108.6 ?
C18 C17 H17B . . 108.6 ?
H17A C17 H17B . . 107.6 ?
C17 C18 C19 . . 114.46(17) ?
C17 C18 H18A . . 108.6 ?
C19 C18 H18A . . 108.6 ?
C17 C18 H18B . . 108.6 ?
C19 C18 H18B . . 108.6 ?
H18A C18 H18B . . 107.6 ?
C3 C19 C18 . . 117.12(17) ?
C3 C19 H19A . . 108.0 ?
C18 C19 H19A . . 108.0 ?
C3 C19 H19B . . 108.0 ?
C18 C19 H19B . . 108.0 ?
H19A C19 H19B . . 107.3 ?
C5 C4 C9 . . 117.0(2) ?
C5 C4 C2 . . 122.6(2) ?
C9 C4 C2 . . 120.27(18) ?
C4 C5 C6 . . 121.4(3) ?
C4 C5 Cl1 . . 120.72(19) ?
C6 C5 Cl1 . . 117.8(2) ?
C7 C6 C5 . . 120.0(3) ?
C7 C6 H6 . . 120.0 ?
C5 C6 H6 . . 120.0 ?
C6 C7 C8 . . 120.6(3) ?
C6 C7 H7 . . 119.7 ?
C8 C7 H7 . . 119.7 ?
C7 C8 C9 . . 119.2(3) ?
C7 C8 H8 . . 120.4 ?
C9 C8 H8 . . 120.4 ?
C8 C9 C4 . . 121.8(3) ?
C8 C9 H9 . . 119.1 ?
C4 C9 H9 . . 119.1 ?
C21 C20 C25 . . 119.42(19) ?
C21 C20 N1 . . 121.24(17) ?
C25 C20 N1 . . 119.34(18) ?
C22 C21 C20 . . 120.0(2) ?
C22 C21 H21 . . 120.0 ?
C20 C21 H21 . . 120.0 ?
C23 C22 C21 . . 120.3(2) ?
C23 C22 H22 . . 119.8 ?
C21 C22 H22 . . 119.8 ?
C24 C23 C22 . . 119.8(2) ?
C24 C23 H23 . . 120.1 ?
C22 C23 H23 . . 120.1 ?
C23 C24 C25 . . 120.4(2) ?
C23 C24 H24 . . 119.8 ?
C25 C24 H24 . . 119.8 ?
C24 C25 C20 . . 119.9(2) ?
C24 C25 H25 . . 120.0 ?
C20 C25 H25 . . 120.0 ?
C40 C39 C38 . . 120.3(3) ?
C40 C39 H39 . . 119.8 ?
C38 C39 H39 . . 119.8 ?
C39 C38 C37 . . 118.8(4) ?
C39 C38 H38 . . 120.6 ?
C37 C38 H38 . . 120.6 ?
C38 C37 C36 . . 121.5(3) ?
C38 C37 H37 . . 119.2 ?
C36 C37 H37 . . 119.2 ?
C37 C36 C41 . . 120.0(2) ?
C37 C36 C35 . . 115.2(2) ?
C41 C36 C35 . . 124.6(2) ?
O2 C35 C36 . . 118.5(2) ?
O2 C35 C28 . . 120.00(19) ?
C36 C35 C28 . . 121.16(18) ?
N3 C28 C44 . . 110.12(17) ?
N3 C28 C35 . . 108.13(17) ?
C44 C28 C35 . . 115.25(17) ?
N3 C28 C27 . . 100.24(14) ?
C44 C28 C27 . . 115.86(18) ?
C35 C28 C27 . . 105.98(16) ?
C26 C27 C29 . . 110.16(16) ?
C26 C27 C28 . . 99.00(16) ?
C29 C27 C28 . . 114.80(16) ?
C26 C27 H27 . . 110.8 ?
C29 C27 H27 . . 110.8 ?
C28 C27 H27 . . 110.8 ?
N4 C26 C26 . 2_665 121.2(2) ?
N4 C26 C27 . . 113.65(17) ?
C26 C26 C27 2_665 . 125.0(2) ?
C36 C41 C40 . . 116.3(3) ?
C36 C41 C42 . . 123.5(2) ?
C40 C41 C42 . . 120.1(3) ?
C41 C42 C43 . . 115.9(2) ?
C41 C42 H42A . . 108.3 ?
C43 C42 H42A . . 108.3 ?
C41 C42 H42B . . 108.3 ?
C43 C42 H42B . . 108.3 ?
H42A C42 H42B . . 107.4 ?
C42 C43 C44 . . 114.7(2) ?
C42 C43 H43A . . 108.6 ?
C44 C43 H43A . . 108.6 ?
C42 C43 H43B . . 108.6 ?
C44 C43 H43B . . 108.6 ?
H43A C43 H43B . . 107.6 ?
C43 C44 C28 . . 117.8(2) ?
C43 C44 H44A . . 107.9 ?
C28 C44 H44A . . 107.9 ?
C43 C44 H44B . . 107.9 ?
C28 C44 H44B . . 107.9 ?
H44A C44 H44B . . 107.2 ?
C50 C45 C46 . . 119.2(2) ?
C50 C45 N3 . . 118.23(18) ?
C46 C45 N3 . . 122.59(18) ?
C47 C46 C45 . . 120.0(2) ?
C47 C46 H46 . . 120.0 ?
C45 C46 H46 . . 120.0 ?
C48 C47 C46 . . 120.9(2) ?
C48 C47 H47 . . 119.6 ?
C46 C47 H47 . . 119.6 ?
C47 C48 C49 . . 119.1(2) ?
C47 C48 H48 . . 120.5 ?
C49 C48 H48 . . 120.5 ?
C48 C49 C50 . . 120.7(2) ?
C48 C49 H49 . . 119.7 ?
C50 C49 H49 . . 119.7 ?
C45 C50 C49 . . 120.2(2) ?
C45 C50 H50 . . 119.9 ?
C49 C50 H50 . . 119.9 ?
C39 C40 C41 . . 123.0(3) ?
C39 C40 H40 . . 118.5 ?
C41 C40 H40 . . 118.5 ?
C30 C29 C34 . . 117.1(2) ?
C30 C29 C27 . . 123.09(19) ?
C34 C29 C27 . . 119.8(2) ?
C29 C30 C31 . . 121.8(3) ?
C29 C30 Cl2 . . 121.11(19) ?
C31 C30 Cl2 . . 117.1(2) ?
C32 C31 C30 . . 119.3(3) ?
C32 C31 H31 . . 120.4 ?
C30 C31 H31 . . 120.4 ?
C33 C32 C31 . . 120.1(3) ?
C33 C32 H32 . . 119.9 ?
C31 C32 H32 . . 119.9 ?
C32 C33 C34 . . 120.3(3) ?
C32 C33 H33 . . 119.8 ?
C34 C33 H33 . . 119.8 ?
C33 C34 C29 . . 121.3(3) ?
C33 C34 H34 . . 119.3 ?
C29 C34 H34 . . 119.3 ?
N5 C52 H52A . . 109.5 ?
N5 C52 H52B . . 109.5 ?
H52A C52 H52B . . 109.5 ?
N5 C52 H52C . . 109.5 ?
H52A C52 H52C . . 109.5 ?
H52B C52 H52C . . 109.5 ?

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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C1 C1 N2 N1 2_766 . . . -176.5(2) ?
C2 C1 N2 N1 . . . . 1.4(2) ?
C1 N2 N1 C20 . . . . -148.05(16) ?
C1 N2 N1 C3 . . . . -13.2(2) ?
C45 N3 N4 C26 . . . . 178.78(18) ?
C28 N3 N4 C26 . . . . -13.7(2) ?
O3 C53 N5 C51 . . . . -179.3(4) ?
O3 C53 N5 C52 . . . . -5.1(6) ?
C13 C14 C15 C16 . . . . 1.2(4) ?
C14 C15 C16 C11 . . . . -1.0(4) ?
C14 C15 C16 C17 . . . . -176.3(2) ?
C15 C16 C11 C12 . . . . 0.1(3) ?
C17 C16 C11 C12 . . . . 175.5(2) ?
C15 C16 C11 C10 . . . . -173.58(19) ?
C17 C16 C11 C10 . . . . 1.8(3) ?
C12 C11 C10 O1 . . . . -47.4(3) ?
C16 C11 C10 O1 . . . . 126.5(2) ?
C12 C11 C10 C3 . . . . 130.2(2) ?
C16 C11 C10 C3 . . . . -55.9(3) ?
N2 N1 C3 C19 . . . . 144.01(15) ?
C20 N1 C3 C19 . . . . -84.27(19) ?
N2 N1 C3 C10 . . . . -93.50(16) ?
C20 N1 C3 C10 . . . . 38.2(2) ?
N2 N1 C3 C2 . . . . 18.49(18) ?
C20 N1 C3 C2 . . . . 150.21(16) ?
O1 C10 C3 N1 . . . . 68.0(2) ?
C11 C10 C3 N1 . . . . -109.65(18) ?
O1 C10 C3 C19 . . . . -173.72(17) ?
C11 C10 C3 C19 . . . . 8.7(2) ?
O1 C10 C3 C2 . . . . -39.7(2) ?
C11 C10 C3 C2 . . . . 142.64(17) ?
N2 C1 C2 C4 . . . . -115.87(19) ?
C1 C1 C2 C4 2_766 . . . 62.0(3) ?
N2 C1 C2 C3 . . . . 10.2(2) ?
C1 C1 C2 C3 2_766 . . . -171.9(2) ?
N1 C3 C2 C1 . . . . -15.91(17) ?
C19 C3 C2 C1 . . . . -133.77(17) ?
C10 C3 C2 C1 . . . . 94.71(16) ?
N1 C3 C2 C4 . . . . 104.57(17) ?
C19 C3 C2 C4 . . . . -13.3(2) ?
C10 C3 C2 C4 . . . . -144.81(16) ?
C16 C11 C12 C13 . . . . 0.8(4) ?
C10 C11 C12 C13 . . . . 174.5(2) ?
C15 C14 C13 C12 . . . . -0.3(5) ?
C11 C12 C13 C14 . . . . -0.6(4) ?
C11 C16 C17 C18 . . . . 70.5(3) ?
C15 C16 C17 C18 . . . . -114.4(2) ?
C16 C17 C18 C19 . . . . -41.8(3) ?
N1 C3 C19 C18 . . . . -177.88(16) ?
C10 C3 C19 C18 . . . . 65.0(2) ?
C2 C3 C19 C18 . . . . -63.4(2) ?
C17 C18 C19 C3 . . . . -45.2(3) ?
C1 C2 C4 C5 . . . . -130.7(2) ?
C3 C2 C4 C5 . . . . 114.0(2) ?
C1 C2 C4 C9 . . . . 45.3(2) ?
C3 C2 C4 C9 . . . . -70.1(2) ?
C9 C4 C5 C6 . . . . 0.7(3) ?
C2 C4 C5 C6 . . . . 176.7(2) ?
C9 C4 C5 Cl1 . . . . -178.20(17) ?
C2 C4 C5 Cl1 . . . . -2.1(3) ?
C4 C5 C6 C7 . . . . -0.3(4) ?
Cl1 C5 C6 C7 . . . . 178.6(2) ?
C5 C6 C7 C8 . . . . -0.4(5) ?
C6 C7 C8 C9 . . . . 0.7(5) ?
C7 C8 C9 C4 . . . . -0.3(4) ?
C5 C4 C9 C8 . . . . -0.4(3) ?
C2 C4 C9 C8 . . . . -176.6(2) ?
N2 N1 C20 C21 . . . . 29.2(2) ?
C3 N1 C20 C21 . . . . -101.2(2) ?
N2 N1 C20 C25 . . . . -150.42(19) ?
C3 N1 C20 C25 . . . . 79.2(2) ?
C25 C20 C21 C22 . . . . -2.8(3) ?
N1 C20 C21 C22 . . . . 177.6(2) ?
C20 C21 C22 C23 . . . . -0.3(4) ?
C21 C22 C23 C24 . . . . 2.3(4) ?
C22 C23 C24 C25 . . . . -1.1(4) ?
C23 C24 C25 C20 . . . . -2.0(4) ?
C21 C20 C25 C24 . . . . 3.9(3) ?
N1 C20 C25 C24 . . . . -176.4(2) ?
C40 C39 C38 C37 . . . . -2.6(5) ?
C39 C38 C37 C36 . . . . 2.0(5) ?
C38 C37 C36 C41 . . . . 0.7(4) ?
C38 C37 C36 C35 . . . . -174.7(3) ?
C37 C36 C35 O2 . . . . 42.5(3) ?
C41 C36 C35 O2 . . . . -132.8(3) ?
C37 C36 C35 C28 . . . . -130.4(2) ?
C41 C36 C35 C28 . . . . 54.4(3) ?
N4 N3 C28 C44 . . . . 147.46(18) ?
C45 N3 C28 C44 . . . . -46.9(3) ?
N4 N3 C28 C35 . . . . -85.8(2) ?
C45 N3 C28 C35 . . . . 79.8(3) ?
N4 N3 C28 C27 . . . . 24.9(2) ?
C45 N3 C28 C27 . . . . -169.5(2) ?
O2 C35 C28 N3 . . . . 1.2(3) ?
C36 C35 C28 N3 . . . . 173.97(19) ?
O2 C35 C28 C44 . . . . 124.9(2) ?
C36 C35 C28 C44 . . . . -62.3(3) ?
O2 C35 C28 C27 . . . . -105.5(2) ?
C36 C35 C28 C27 . . . . 67.2(2) ?
N3 C28 C27 C26 . . . . -24.29(18) ?
C44 C28 C27 C26 . . . . -142.72(18) ?
C35 C28 C27 C26 . . . . 88.09(17) ?
N3 C28 C27 C29 . . . . 92.94(19) ?
C44 C28 C27 C29 . . . . -25.5(2) ?
C35 C28 C27 C29 . . . . -154.68(16) ?
N3 N4 C26 C26 . . . 2_665 179.1(2) ?
N3 N4 C26 C27 . . . . -5.1(2) ?
C29 C27 C26 N4 . . . . -101.1(2) ?
C28 C27 C26 N4 . . . . 19.6(2) ?
C29 C27 C26 C26 . . . 2_665 74.5(3) ?
C28 C27 C26 C26 . . . 2_665 -164.8(3) ?
C37 C36 C41 C40 . . . . -2.6(3) ?
C35 C36 C41 C40 . . . . 172.4(2) ?
C37 C36 C41 C42 . . . . -179.2(2) ?
C35 C36 C41 C42 . . . . -4.2(4) ?
C36 C41 C42 C43 . . . . -54.3(3) ?
C40 C41 C42 C43 . . . . 129.3(3) ?
C41 C42 C43 C44 . . . . 79.0(3) ?
C42 C43 C44 C28 . . . . -68.7(3) ?
N3 C28 C44 C43 . . . . 179.69(19) ?
C35 C28 C44 C43 . . . . 57.1(3) ?
C27 C28 C44 C43 . . . . -67.5(3) ?
N4 N3 C45 C50 . . . . -42.4(3) ?
C28 N3 C45 C50 . . . . 152.6(2) ?
N4 N3 C45 C46 . . . . 137.4(2) ?
C28 N3 C45 C46 . . . . -27.5(3) ?
C50 C45 C46 C47 . . . . -0.2(3) ?
N3 C45 C46 C47 . . . . 179.9(2) ?
C45 C46 C47 C48 . . . . 1.1(4) ?
C46 C47 C48 C49 . . . . -1.4(4) ?
C47 C48 C49 C50 . . . . 0.8(4) ?
C46 C45 C50 C49 . . . . -0.4(3) ?
N3 C45 C50 C49 . . . . 179.5(2) ?
C48 C49 C50 C45 . . . . 0.0(4) ?
C38 C39 C40 C41 . . . . 0.6(5) ?
C36 C41 C40 C39 . . . . 2.0(4) ?
C42 C41 C40 C39 . . . . 178.7(3) ?
C26 C27 C29 C30 . . . . -140.8(2) ?
C28 C27 C29 C30 . . . . 108.5(2) ?
C26 C27 C29 C34 . . . . 41.0(2) ?
C28 C27 C29 C34 . . . . -69.7(2) ?
C34 C29 C30 C31 . . . . 2.7(3) ?
C27 C29 C30 C31 . . . . -175.6(2) ?
C34 C29 C30 Cl2 . . . . -176.36(17) ?
C27 C29 C30 Cl2 . . . . 5.3(3) ?
C29 C30 C31 C32 . . . . -0.8(4) ?
Cl2 C30 C31 C32 . . . . 178.3(2) ?
C30 C31 C32 C33 . . . . -2.0(4) ?
C31 C32 C33 C34 . . . . 2.7(4) ?
C32 C33 C34 C29 . . . . -0.7(4) ?
C30 C29 C34 C33 . . . . -1.9(3) ?
C27 C29 C34 C33 . . . . 176.4(2) ?

####################################################################### 
# 
# 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_User-defined
_database_code_depnum_ccdc_archive 'CCDC 1048199'
_audit_update_record             
;
2015-02-08 deposited with the CCDC.
2015-03-04 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C26 H22 Cl N2 O'
_chemical_formula_moiety         'C26 H22 Cl N2 O'
_chemical_formula_weight         413.93
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 -X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 +X,1/2-Y,1/2+Z
#------------------------------------------------------------------------------
_cell_length_a                   13.1550(19)
_cell_length_b                   14.042(2)
_cell_length_c                   13.208(2)
_cell_angle_alpha                90.0000
_cell_angle_beta                 119.470(9)
_cell_angle_gamma                90.0000
_cell_volume                     2124.1(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6323
_cell_measurement_theta_min      3.09
_cell_measurement_theta_max      27.43
_cell_measurement_temperature    293
#------------------------------------------------------------------------------
_exptl_crystal_description       Block
_exptl_crystal_colour            Yellow
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_exptl_crystal_density_diffrn    1.294
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             868.00
_exptl_absorpt_coefficient_mu    0.200
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_absorpt_correction_T_min  0.699
_exptl_absorpt_correction_T_max  0.961

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      293
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 10.000
_diffrn_reflns_number            20439
_diffrn_reflns_av_R_equivalents  0.0272
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_full        27.47
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_reflns_number_total             4836
_reflns_number_gt                3613
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0467
_refine_ls_wR_factor_ref         0.1361
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         4836
_refine_ls_number_parameters     272
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0655P)²+0.3791P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.001
_refine_diff_density_max         0.310
_refine_diff_density_min         -0.530
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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 for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Cl Cl 0.1484 0.1585
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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
Cl31 Cl 1.05366(5) 0.60600(9) 0.65163(7) 0.1501(5) Uani 1.0 4 d . . .
O1 O 0.33592(12) 0.37505(10) 0.25069(11) 0.0648(4) Uani 1.0 4 d . . .
N3 N 0.41911(11) 0.57068(9) 0.37456(10) 0.0425(3) Uani 1.0 4 d . . .
N4 N 0.42269(11) 0.57254(9) 0.27023(10) 0.0404(3) Uani 1.0 4 d . . .
C5 C 0.09923(17) 0.65716(16) -0.01772(15) 0.0673(5) Uani 1.0 4 d . . .
C6 C 0.10465(16) 0.61953(17) 0.08145(17) 0.0733(6) Uani 1.0 4 d . . .
C7 C 0.20940(15) 0.59078(14) 0.17577(15) 0.0600(5) Uani 1.0 4 d . . .
C8 C 0.31271(13) 0.60116(11) 0.17318(12) 0.0429(4) Uani 1.0 4 d . . .
C9 C 0.30935(15) 0.64112(11) 0.07527(13) 0.0486(4) Uani 1.0 4 d . . .
C10 C 0.20307(17) 0.66684(13) -0.01918(14) 0.0594(5) Uani 1.0 4 d . . .
C11 C 0.19781(18) 0.36897(16) -0.12274(16) 0.0721(6) Uani 1.0 4 d . . .
C12 C 0.23239(15) 0.39790(13) -0.00974(15) 0.0575(5) Uani 1.0 4 d . . .
C13 C 0.34622(14) 0.38087(11) 0.07738(12) 0.0457(4) Uani 1.0 4 d . . .
C14 C 0.42650(15) 0.33474(11) 0.05366(14) 0.0502(4) Uani 1.0 4 d . . .
C15 C 0.38724(19) 0.30358(13) -0.05990(17) 0.0640(5) Uani 1.0 4 d . . .
C16 C 0.2740(2) 0.32111(16) -0.14675(16) 0.0739(6) Uani 1.0 4 d . . .
C17 C 0.38401(13) 0.40792(11) 0.20092(12) 0.0427(4) Uani 1.0 4 d . . .
C18 C 0.48312(12) 0.48269(10) 0.26176(11) 0.0379(3) Uani 1.0 4 d . . .
C19 C 0.49097(12) 0.50702(11) 0.44190(11) 0.0405(4) Uani 1.0 4 d . . .
C20 C 0.55921(12) 0.45706(10) 0.39318(11) 0.0404(4) Uani 1.0 4 d . . .
C21 C 0.68412(13) 0.49440(12) 0.45433(12) 0.0462(4) Uani 1.0 4 d . . .
C22 C 0.70750(16) 0.59074(14) 0.46282(17) 0.0625(5) Uani 1.0 4 d . . .
C23 C 0.82068(19) 0.62528(19) 0.5223(2) 0.0835(7) Uani 1.0 4 d . . .
C24 C 0.91100(17) 0.5633(3) 0.57532(18) 0.0869(8) Uani 1.0 4 d . . .
C25 C 0.89166(18) 0.4675(3) 0.56886(19) 0.0934(9) Uani 1.0 4 d . . .
C26 C 0.77752(17) 0.43246(17) 0.50819(17) 0.0685(6) Uani 1.0 4 d . . .
C27 C 0.54841(13) 0.50049(11) 0.19496(12) 0.0427(4) Uani 1.0 4 d . . .
C28 C 0.61742(14) 0.41593(13) 0.18766(14) 0.0516(4) Uani 1.0 4 d . . .
C29 C 0.55000(16) 0.32194(13) 0.15009(16) 0.0582(5) Uani 1.0 4 d . . .
C30 C -0.0168(2) 0.6871(3) -0.1199(2) 0.1019(9) Uani 1.0 4 d . . .
H6 H 0.0361 0.6133 0.0851 0.0880 Uiso 1.0 4 calc R . .
H7 H 0.2102 0.5645 0.2408 0.0720 Uiso 1.0 4 calc R . .
H9 H 0.3782 0.6506 0.0731 0.0584 Uiso 1.0 4 calc R . .
H10 H 0.2017 0.6913 -0.0853 0.0713 Uiso 1.0 4 calc R . .
H11 H 0.1226 0.3822 -0.1822 0.0865 Uiso 1.0 4 calc R . .
H12 H 0.1799 0.4283 0.0074 0.0690 Uiso 1.0 4 calc R . .
H15 H 0.4379 0.2706 -0.0775 0.0768 Uiso 1.0 4 calc R . .
H16 H 0.2495 0.3002 -0.2221 0.0887 Uiso 1.0 4 calc R . .
H20 H 0.5587 0.3881 0.4043 0.0485 Uiso 1.0 4 calc R . .
H22 H 0.6458 0.6335 0.4278 0.0750 Uiso 1.0 4 calc R . .
H23 H 0.8347 0.6905 0.5258 0.1002 Uiso 1.0 4 calc R . .
H25 H 0.9543 0.4255 0.6047 0.1121 Uiso 1.0 4 calc R . .
H26 H 0.7643 0.3671 0.5040 0.0822 Uiso 1.0 4 calc R . .
H27A H 0.6019 0.5532 0.2314 0.0513 Uiso 1.0 4 calc R . .
H27B H 0.4923 0.5200 0.1165 0.0513 Uiso 1.0 4 calc R . .
H28A H 0.6859 0.4069 0.2633 0.0619 Uiso 1.0 4 calc R . .
H28B H 0.6443 0.4314 0.1331 0.0619 Uiso 1.0 4 calc R . .
H29A H 0.5902 0.2785 0.1245 0.0698 Uiso 1.0 4 calc R . .
H29B H 0.5491 0.2933 0.2165 0.0698 Uiso 1.0 4 calc R . .
H30A H -0.0589 0.7253 -0.0925 0.1223 Uiso 1.0 4 calc R . .
H30B H -0.0618 0.6315 -0.1583 0.1223 Uiso 1.0 4 calc R . .
H30C H -0.0032 0.7235 -0.1736 0.1223 Uiso 1.0 4 calc R . .



#==============================================================================
_computing_data_collection       'CrystalClear-SM Expert 2.0 r4 (Rigaku, 2009)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 r4'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 r4'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_molecular_graphics    'CrystalStructure 4.0'

#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
    ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Cl31 C24 1.742(3) yes . .
O1 C17 1.206(3) yes . .
N3 N4 1.402(3) yes . .
N3 C19 1.2870(18) yes . .
N4 C8 1.4398(17) yes . .
N4 C18 1.524(2) yes . .
C5 C6 1.381(4) yes . .
C5 C10 1.382(4) yes . .
C5 C30 1.517(3) yes . .
C6 C7 1.387(3) yes . .
C7 C8 1.384(3) yes . .
C8 C9 1.390(3) yes . .
C9 C10 1.388(2) yes . .
C11 C12 1.390(3) yes . .
C11 C16 1.367(4) yes . .
C12 C13 1.389(2) yes . .
C13 C14 1.399(3) yes . .
C13 C17 1.502(3) yes . .
C14 C15 1.395(3) yes . .
C14 C29 1.503(3) yes . .
C15 C16 1.383(3) yes . .
C17 C18 1.555(2) yes . .
C18 C20 1.5604(18) yes . .
C18 C27 1.525(3) yes . .
C19 C19 1.446(3) yes . 3_666
C19 C20 1.510(3) yes . .
C20 C21 1.524(2) yes . .
C21 C22 1.380(3) yes . .
C21 C26 1.383(3) yes . .
C22 C23 1.385(3) yes . .
C23 C24 1.357(4) yes . .
C24 C25 1.365(5) yes . .
C25 C26 1.398(3) yes . .
C27 C28 1.526(3) yes . .
C28 C29 1.530(3) yes . .
C6 H6 0.930 no . .
C7 H7 0.930 no . .
C9 H9 0.930 no . .
C10 H10 0.930 no . .
C11 H11 0.930 no . .
C12 H12 0.930 no . .
C15 H15 0.930 no . .
C16 H16 0.930 no . .
C20 H20 0.980 no . .
C22 H22 0.930 no . .
C23 H23 0.930 no . .
C25 H25 0.930 no . .
C26 H26 0.930 no . .
C27 H27A 0.970 no . .
C27 H27B 0.970 no . .
C28 H28A 0.970 no . .
C28 H28B 0.970 no . .
C29 H29A 0.970 no . .
C29 H29B 0.970 no . .
C30 H30A 0.960 no . .
C30 H30B 0.960 no . .
C30 H30C 0.960 no . .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
N4 N3 C19 108.89(15) yes . . .
N3 N4 C8 112.04(15) yes . . .
N3 N4 C18 109.12(11) yes . . .
C8 N4 C18 119.84(12) yes . . .
C6 C5 C10 117.42(16) yes . . .
C6 C5 C30 120.6(3) yes . . .
C10 C5 C30 121.9(2) yes . . .
C5 C6 C7 121.9(3) yes . . .
C6 C7 C8 120.1(2) yes . . .
N4 C8 C7 121.17(16) yes . . .
N4 C8 C9 119.93(17) yes . . .
C7 C8 C9 118.90(14) yes . . .
C8 C9 C10 119.9(2) yes . . .
C5 C10 C9 121.8(2) yes . . .
C12 C11 C16 120.18(17) yes . . .
C11 C12 C13 119.3(2) yes . . .
C12 C13 C14 121.27(16) yes . . .
C12 C13 C17 120.16(18) yes . . .
C14 C13 C17 118.51(13) yes . . .
C13 C14 C15 117.70(15) yes . . .
C13 C14 C29 119.07(16) yes . . .
C15 C14 C29 123.2(2) yes . . .
C14 C15 C16 120.9(3) yes . . .
C11 C16 C15 120.5(2) yes . . .
O1 C17 C13 120.89(14) yes . . .
O1 C17 C18 120.54(14) yes . . .
C13 C17 C18 118.52(16) yes . . .
N4 C18 C17 105.18(12) yes . . .
N4 C18 C20 100.46(12) yes . . .
N4 C18 C27 111.68(13) yes . . .
C17 C18 C20 109.58(13) yes . . .
C17 C18 C27 112.31(13) yes . . .
C20 C18 C27 116.48(12) yes . . .
N3 C19 C19 120.62(16) yes . . 3_666
N3 C19 C20 114.63(15) yes . . .
C19 C19 C20 124.55(12) yes 3_666 . .
C18 C20 C19 100.16(11) yes . . .
C18 C20 C21 116.40(14) yes . . .
C19 C20 C21 109.05(12) yes . . .
C20 C21 C22 121.31(15) yes . . .
C20 C21 C26 120.65(16) yes . . .
C22 C21 C26 117.96(16) yes . . .
C21 C22 C23 121.60(19) yes . . .
C22 C23 C24 119.5(3) yes . . .
Cl31 C24 C23 119.9(3) yes . . .
Cl31 C24 C25 119.34(19) yes . . .
C23 C24 C25 120.7(2) yes . . .
C24 C25 C26 119.8(3) yes . . .
C21 C26 C25 120.4(3) yes . . .
C18 C27 C28 115.53(14) yes . . .
C27 C28 C29 115.06(16) yes . . .
C14 C29 C28 112.59(14) yes . . .
C5 C6 H6 119.063 no . . .
C7 C6 H6 119.074 no . . .
C6 C7 H7 119.969 no . . .
C8 C7 H7 119.975 no . . .
C8 C9 H9 120.061 no . . .
C10 C9 H9 120.059 no . . .
C5 C10 H10 119.085 no . . .
C9 C10 H10 119.083 no . . .
C12 C11 H11 119.905 no . . .
C16 C11 H11 119.915 no . . .
C11 C12 H12 120.357 no . . .
C13 C12 H12 120.344 no . . .
C14 C15 H15 119.536 no . . .
C16 C15 H15 119.546 no . . .
C11 C16 H16 119.726 no . . .
C15 C16 H16 119.726 no . . .
C18 C20 H20 110.251 no . . .
C19 C20 H20 110.246 no . . .
C21 C20 H20 110.248 no . . .
C21 C22 H22 119.204 no . . .
C23 C22 H22 119.198 no . . .
C22 C23 H23 120.257 no . . .
C24 C23 H23 120.251 no . . .
C24 C25 H25 120.085 no . . .
C26 C25 H25 120.100 no . . .
C21 C26 H26 119.813 no . . .
C25 C26 H26 119.809 no . . .
C18 C27 H27A 108.401 no . . .
C18 C27 H27B 108.399 no . . .
C28 C27 H27A 108.391 no . . .
C28 C27 H27B 108.392 no . . .
H27A C27 H27B 107.453 no . . .
C27 C28 H28A 108.498 no . . .
C27 C28 H28B 108.508 no . . .
C29 C28 H28A 108.506 no . . .
C29 C28 H28B 108.503 no . . .
H28A C28 H28B 107.520 no . . .
C14 C29 H29A 109.077 no . . .
C14 C29 H29B 109.084 no . . .
C28 C29 H29A 109.078 no . . .
C28 C29 H29B 109.079 no . . .
H29A C29 H29B 107.817 no . . .
C5 C30 H30A 109.468 no . . .
C5 C30 H30B 109.474 no . . .
C5 C30 H30C 109.476 no . . .
H30A C30 H30B 109.464 no . . .
H30A C30 H30C 109.468 no . . .
H30B C30 H30C 109.478 no . . .

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_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
N4 N3 C19 C19 177.07(11) no . . . 3_666
N4 N3 C19 C20 2.10(16) no . . . .
C19 N3 N4 C8 150.37(11) no . . . .
C19 N3 N4 C18 15.25(15) no . . . .
N3 N4 C8 C7 -23.25(18) no . . . .
N3 N4 C8 C9 155.93(12) no . . . .
N3 N4 C18 C17 89.03(11) no . . . .
N3 N4 C18 C20 -24.75(13) no . . . .
N3 N4 C18 C27 -148.90(10) no . . . .
C8 N4 C18 C17 -42.03(19) no . . . .
C8 N4 C18 C20 -155.81(14) no . . . .
C8 N4 C18 C27 80.05(16) no . . . .
C18 N4 C8 C7 106.52(18) no . . . .
C18 N4 C8 C9 -74.30(18) no . . . .
C6 C5 C10 C9 -0.8(3) no . . . .
C10 C5 C6 C7 -1.1(4) no . . . .
C30 C5 C6 C7 179.4(2) no . . . .
C30 C5 C10 C9 178.7(2) no . . . .
C5 C6 C7 C8 1.3(4) no . . . .
C6 C7 C8 N4 179.55(17) no . . . .
C6 C7 C8 C9 0.4(3) no . . . .
N4 C8 C9 C10 178.65(12) no . . . .
C7 C8 C9 C10 -2.2(3) no . . . .
C8 C9 C10 C5 2.4(3) no . . . .
C12 C11 C16 C15 -2.1(4) no . . . .
C16 C11 C12 C13 2.4(4) no . . . .
C11 C12 C13 C14 -0.3(3) no . . . .
C11 C12 C13 C17 -177.48(17) no . . . .
C12 C13 C14 C15 -2.1(3) no . . . .
C12 C13 C14 C29 177.34(15) no . . . .
C12 C13 C17 O1 59.1(3) no . . . .
C12 C13 C17 C18 -118.32(17) no . . . .
C14 C13 C17 O1 -118.15(18) no . . . .
C14 C13 C17 C18 64.45(19) no . . . .
C17 C13 C14 C15 175.14(13) no . . . .
C17 C13 C14 C29 -5.5(3) no . . . .
C13 C14 C15 C16 2.4(3) no . . . .
C13 C14 C29 C28 -69.9(3) no . . . .
C15 C14 C29 C28 109.5(2) no . . . .
C29 C14 C15 C16 -176.93(16) no . . . .
C14 C15 C16 C11 -0.4(4) no . . . .
O1 C17 C18 N4 -69.68(17) no . . . .
O1 C17 C18 C20 37.5(2) no . . . .
O1 C17 C18 C27 168.65(13) no . . . .
C13 C17 C18 N4 107.73(15) no . . . .
C13 C17 C18 C20 -145.05(13) no . . . .
C13 C17 C18 C27 -13.94(17) no . . . .
N4 C18 C20 C19 23.37(13) no . . . .
N4 C18 C20 C21 -93.97(14) no . . . .
N4 C18 C27 C28 176.75(8) no . . . .
C17 C18 C20 C19 -87.01(14) no . . . .
C17 C18 C20 C21 155.65(13) no . . . .
C17 C18 C27 C28 -65.37(13) no . . . .
C20 C18 C27 C28 62.15(15) no . . . .
C27 C18 C20 C19 144.14(12) no . . . .
C27 C18 C20 C21 26.81(18) no . . . .
N3 C19 C19 N3 -180(79364) no . . 3_666 3_666
N3 C19 C19 C20 5.5(3) no . . 3_666 3_666
N3 C19 C20 C18 -17.47(15) no . . . .
N3 C19 C20 C21 105.19(13) no . . . .
C19 C19 C20 C18 167.78(13) no 3_666 . . .
C19 C19 C20 C21 -69.55(18) no 3_666 . . .
C20 C19 C19 N3 -5.5(3) no . . 3_666 3_666
C20 C19 C19 C20 180(70729) no . . 3_666 3_666
C18 C20 C21 C22 61.0(2) no . . . .
C18 C20 C21 C26 -122.32(15) no . . . .
C19 C20 C21 C22 -51.36(19) no . . . .
C19 C20 C21 C26 125.36(15) no . . . .
C20 C21 C22 C23 177.39(17) no . . . .
C20 C21 C26 C25 -176.95(17) no . . . .
C22 C21 C26 C25 -0.1(4) no . . . .
C26 C21 C22 C23 0.6(4) no . . . .
C21 C22 C23 C24 -1.2(4) no . . . .
C22 C23 C24 Cl31 -179.3(3) no . . . .
C22 C23 C24 C25 1.2(5) no . . . .
Cl31 C24 C25 C26 179.78(18) no . . . .
C23 C24 C25 C26 -0.8(4) no . . . .
C24 C25 C26 C21 0.2(4) no . . . .
C18 C27 C28 C29 48.84(16) no . . . .
C27 C28 C29 C14 41.0(3) no . . . .

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
O1 N3 3.1078(19) no . .
O1 N4 2.961(2) no . .
O1 C7 3.362(3) no . .
O1 C8 3.304(3) no . .
O1 C12 3.030(3) no . .
O1 C14 3.400(3) no . .
O1 C19 2.9839(18) no . .
O1 C20 2.8385(19) no . .
N3 N3 3.5370(17) no . 3_666
N3 C7 2.7307(18) no . .
N3 C17 3.107(2) no . .
N3 C20 2.964(3) no . 3_666
N3 C21 3.286(3) no . .
N3 C21 3.287(3) no . 3_666
N3 C22 3.388(3) no . .
N4 C13 3.496(2) no . .
N4 C19 3.570(2) no . 3_666
N4 C21 3.2735(19) no . .
N4 C22 3.346(2) no . .
C5 C8 2.810(2) no . .
C6 C9 2.751(4) no . .
C7 C10 2.751(3) no . .
C7 C17 3.351(3) no . .
C7 C18 3.541(3) no . .
C8 C12 3.548(3) no . .
C8 C13 3.451(3) no . .
C8 C17 2.835(3) no . .
C8 C19 3.4138(19) no . .
C8 C27 3.289(3) no . .
C9 C12 3.582(3) no . .
C9 C17 3.583(3) no . .
C9 C18 3.271(2) no . .
C9 C27 3.376(3) no . .
C11 C14 2.795(3) no . .
C12 C15 2.770(4) no . .
C13 C16 2.757(3) no . .
C13 C27 2.871(3) no . .
C13 C28 3.159(3) no . .
C14 C18 3.227(3) no . .
C14 C27 2.920(2) no . .
C15 C28 3.551(3) no . .
C17 C19 3.105(2) no . .
C17 C28 3.162(3) no . .
C17 C29 2.849(3) no . .
C18 C22 3.218(2) no . .
C18 C29 3.053(3) no . .
C19 C21 3.208(3) no . 3_666
C19 C22 2.966(3) no . .
C19 C26 3.581(3) no . .
C20 C28 3.215(3) no . .
C21 C24 2.776(3) no . .
C21 C27 2.985(2) no . .
C21 C28 3.369(3) no . .
C22 C25 2.737(4) no . .
C22 C27 3.349(3) no . .
C23 C26 2.754(4) no . .
Cl31 C25 3.482(4) no . 3_766
O1 C15 3.368(3) no . 4_555
O1 C16 3.342(3) no . 4_555
N3 C29 3.585(3) no . 2_655
C15 O1 3.368(3) no . 4_554
C15 C27 3.599(3) no . 3_665
C16 O1 3.342(3) no . 4_554
C25 Cl31 3.482(4) no . 3_766
C27 C15 3.599(3) no . 3_665
C29 N3 3.585(3) no . 2_645
Cl31 H23 2.7851 no . .
Cl31 H25 2.7781 no . .
O1 H7 3.1012 no . .
O1 H12 2.9345 no . .
O1 H20 2.6241 no . .
O1 H29B 3.2607 no . .
N3 H7 2.4300 no . .
N3 H20 3.0642 no . .
N3 H20 2.8487 no . 3_666
N3 H22 2.8463 no . .
N4 H7 2.6285 no . .
N4 H9 2.6124 no . .
N4 H20 3.1505 no . .
N4 H22 2.7689 no . .
N4 H27A 2.6619 no . .
N4 H27B 2.7086 no . .
C5 H7 3.2522 no . .
C5 H9 3.2534 no . .
C5 H12 3.3485 no . .
C6 H10 3.2031 no . .
C6 H12 3.1774 no . .
C6 H30A 2.6919 no . .
C6 H30B 2.8334 no . .
C6 H30C 3.2853 no . .
C7 H9 3.2311 no . .
C7 H12 3.0742 no . .
C8 H6 3.2334 no . .
C8 H10 3.2378 no . .
C8 H12 3.1581 no . .
C8 H27A 3.5556 no . .
C8 H27B 3.0304 no . .
C9 H7 3.2317 no . .
C9 H12 3.3362 no . .
C9 H27A 3.5753 no . .
C9 H27B 2.7738 no . .
C10 H6 3.2031 no . .
C10 H12 3.3966 no . .
C10 H30A 3.1941 no . .
C10 H30B 3.0764 no . .
C10 H30C 2.5911 no . .
C11 H15 3.2223 no . .
C12 H16 3.2283 no . .
C12 H27B 3.4354 no . .
C13 H11 3.2377 no . .
C13 H15 3.2346 no . .
C13 H27B 2.6077 no . .
C13 H29A 3.2842 no . .
C13 H29B 2.6806 no . .
C14 H12 3.2676 no . .
C14 H16 3.2523 no . .
C14 H27B 2.7383 no . .
C14 H28A 3.3230 no . .
C14 H28B 2.8623 no . .
C15 H11 3.2268 no . .
C15 H28B 3.5599 no . .
C15 H29A 2.6045 no . .
C15 H29B 3.1989 no . .
C16 H12 3.2288 no . .
C17 H7 3.3949 no . .
C17 H12 2.6599 no . .
C17 H20 2.5490 no . .
C17 H27A 3.3769 no . .
C17 H27B 2.7043 no . .
C17 H29B 2.6285 no . .
C18 H9 3.2077 no . .
C18 H22 3.0423 no . .
C18 H28A 2.8634 no . .
C18 H28B 3.3825 no . .
C18 H29B 2.9482 no . .
C19 H7 3.4200 no . .
C19 H20 2.8338 no . 3_666
C19 H22 2.7769 no . .
C20 H22 2.6709 no . .
C20 H26 2.6705 no . .
C20 H27A 2.8076 no . .
C20 H27B 3.4272 no . .
C20 H28A 3.0053 no . .
C20 H29B 3.2317 no . .
C21 H23 3.2484 no . .
C21 H25 3.2501 no . .
C21 H27A 2.7176 no . .
C21 H28A 2.8171 no . .
C22 H20 3.3225 no . .
C22 H26 3.2114 no . .
C22 H27A 2.7151 no . .
C22 H28A 3.5994 no . .
C23 H25 3.2027 no . .
C24 H22 3.2021 no . .
C24 H26 3.2265 no . .
C25 H7 3.4105 no . 3_666
C25 H23 3.2048 no . .
C26 H7 3.2392 no . 3_666
C26 H20 2.5831 no . .
C26 H22 3.2082 no . .
C26 H28A 2.8649 no . .
C27 H9 2.9155 no . .
C27 H20 3.1278 no . .
C27 H22 3.2726 no . .
C27 H29A 3.3742 no . .
C27 H29B 2.9224 no . .
C28 H20 3.3330 no . .
C29 H15 2.7143 no . .
C29 H20 3.4304 no . .
C29 H27A 3.3823 no . .
C29 H27B 2.8592 no . .
C30 H6 2.6524 no . .
C30 H10 2.6797 no . .
H6 H7 2.3039 no . .
H6 H30A 2.5787 no . .
H6 H30B 2.8257 no . .
H6 H30C 3.5496 no . .
H7 H12 3.4799 no . .
H7 H26 3.3586 no . 3_666
H9 H10 2.3057 no . .
H9 H27A 2.9750 no . .
H9 H27B 2.2580 no . .
H10 H30A 3.4154 no . .
H10 H30B 3.2184 no . .
H10 H30C 2.3954 no . .
H11 H12 2.3237 no . .
H11 H16 2.2926 no . .
H15 H16 2.3032 no . .
H15 H28B 3.5748 no . .
H15 H29A 2.4254 no . .
H15 H29B 3.4247 no . .
H20 H22 3.5968 no . .
H20 H26 2.3737 no . .
H20 H27A 3.4907 no . .
H20 H28A 3.0666 no . .
H20 H29B 2.7620 no . .
H22 H23 2.3074 no . .
H22 H27A 2.6192 no . .
H25 H26 2.3268 no . .
H26 H28A 2.8736 no . .
H26 H29B 3.5963 no . .
H27A H28A 2.2718 no . .
H27A H28B 2.3724 no . .
H27B H28A 2.8126 no . .
H27B H28B 2.2710 no . .
H27B H29B 3.3855 no . .
H28A H29A 2.4339 no . .
H28A H29B 2.2514 no . .
H28B H29A 2.2470 no . .
H28B H29B 2.8099 no . .
Cl31 H10 3.2619 no . 1_656
Cl31 H25 3.3650 no . 3_766
Cl31 H28A 3.0402 no . 3_766
Cl31 H30B 3.5340 no . 1_656
Cl31 H30C 3.2110 no . 1_656
O1 H15 2.8524 no . 4_555
O1 H16 2.8065 no . 4_555
O1 H30A 3.4842 no . 3_565
O1 H30B 3.1892 no . 3_565
N3 H29A 2.9214 no . 2_655
N3 H29B 3.4483 no . 2_655
N4 H29A 3.2496 no . 2_655
N4 H29B 3.1171 no . 2_655
C5 H26 3.4101 no . 2_655
C6 H12 3.3934 no . 3_565
C8 H29A 3.4085 no . 2_655
C8 H29B 3.1785 no . 2_655
C9 H15 3.5355 no . 3_665
C9 H26 3.3332 no . 2_655
C9 H28B 3.2618 no . 3_665
C9 H29B 3.2496 no . 2_655
C10 H26 2.8373 no . 2_655
C10 H28B 3.3432 no . 3_665
C11 H6 3.3596 no . 3_565
C11 H23 2.9400 no . 2_645
C11 H25 3.5365 no . 1_454
C11 H28B 3.5314 no . 3_665
C11 H30C 3.3439 no . 2_544
C12 H6 3.1678 no . 3_565
C12 H23 3.0207 no . 2_645
C13 H22 3.4764 no . 2_645
C13 H23 3.3879 no . 2_645
C14 H22 3.0292 no . 2_645
C14 H27B 3.5656 no . 3_665
C15 H9 3.2393 no . 3_665
C15 H22 3.1115 no . 2_645
C15 H23 3.5413 no . 2_645
C15 H27A 3.0849 no . 3_665
C15 H27B 3.2205 no . 3_665
C16 H23 3.1951 no . 2_645
C16 H27A 2.9710 no . 3_665
C16 H30A 3.4775 no . 2_544
C16 H30C 3.4465 no . 2_544
C23 H30A 3.4020 no . 4_665
C24 H30B 3.4906 no . 1_656
C25 H11 3.4127 no . 1_656
C26 H10 3.5083 no . 2_645
C28 H9 3.5959 no . 3_665
C28 H10 3.5949 no . 3_665
C29 H9 3.5310 no . 3_665
C29 H22 3.4761 no . 2_645
C30 H11 3.5628 no . 2_554
C30 H12 3.5461 no . 3_565
C30 H16 3.1557 no . 2_554
C30 H25 3.4298 no . 2_655
H6 C11 3.3596 no . 3_565
H6 C12 3.1678 no . 3_565
H6 H11 2.9406 no . 3_565
H6 H12 2.5480 no . 3_565
H6 H30B 3.5420 no . 3_565
H7 H30B 3.2375 no . 3_565
H9 C15 3.2393 no . 3_665
H9 C28 3.5959 no . 3_665
H9 C29 3.5310 no . 3_665
H9 H15 2.6350 no . 3_665
H9 H20 3.4141 no . 2_655
H9 H26 3.4526 no . 2_655
H9 H28B 2.8354 no . 3_665
H9 H29A 3.0067 no . 3_665
H9 H29B 3.1687 no . 2_655
H10 Cl31 3.2619 no . 1_454
H10 C26 3.5083 no . 2_655
H10 C28 3.5949 no . 3_665
H10 H26 2.6417 no . 2_655
H10 H28B 2.9556 no . 3_665
H10 H29A 3.0564 no . 3_665
H11 C25 3.4127 no . 1_454
H11 C30 3.5628 no . 2_544
H11 H6 2.9406 no . 3_565
H11 H23 3.2697 no . 2_645
H11 H25 2.6579 no . 1_454
H11 H30A 3.4586 no . 2_544
H11 H30C 2.8486 no . 2_544
H12 C6 3.3934 no . 3_565
H12 C30 3.5461 no . 3_565
H12 H6 2.5480 no . 3_565
H12 H23 3.3622 no . 2_645
H12 H30A 3.1950 no . 3_565
H12 H30B 3.1841 no . 3_565
H15 O1 2.8524 no . 4_554
H15 C9 3.5355 no . 3_665
H15 H9 2.6350 no . 3_665
H15 H20 2.8149 no . 4_554
H15 H22 3.3113 no . 2_645
H15 H27A 3.0801 no . 3_665
H15 H27B 3.1973 no . 3_665
H16 O1 2.8065 no . 4_554
H16 C30 3.1557 no . 2_544
H16 H27A 2.8833 no . 3_665
H16 H30A 2.7111 no . 2_544
H16 H30B 3.2190 no . 2_544
H16 H30C 3.0265 no . 2_544
H20 H9 3.4141 no . 2_645
H20 H15 2.8149 no . 4_555
H20 H29A 3.5945 no . 4_555
H22 C13 3.4764 no . 2_655
H22 C14 3.0292 no . 2_655
H22 C15 3.1115 no . 2_655
H22 C29 3.4761 no . 2_655
H22 H15 3.3113 no . 2_655
H22 H29A 3.4853 no . 2_655
H22 H29B 3.2298 no . 2_655
H23 C11 2.9400 no . 2_655
H23 C12 3.0207 no . 2_655
H23 C13 3.3879 no . 2_655
H23 C15 3.5413 no . 2_655
H23 C16 3.1951 no . 2_655
H23 H11 3.2697 no . 2_655
H23 H12 3.3622 no . 2_655
H23 H30A 2.8204 no . 4_665
H23 H30C 3.4919 no . 1_656
H25 Cl31 3.3650 no . 3_766
H25 C11 3.5365 no . 1_656
H25 C30 3.4298 no . 2_645
H25 H11 2.6579 no . 1_656
H25 H30A 3.1700 no . 2_645
H25 H30C 2.9516 no . 2_645
H26 C5 3.4101 no . 2_645
H26 C9 3.3332 no . 2_645
H26 C10 2.8373 no . 2_645
H26 H9 3.4526 no . 2_645
H26 H10 2.6417 no . 2_645
H26 H30C 3.4690 no . 2_645
H27A C15 3.0849 no . 3_665
H27A C16 2.9710 no . 3_665
H27A H15 3.0801 no . 3_665
H27A H16 2.8833 no . 3_665
H27B C14 3.5656 no . 3_665
H27B C15 3.2205 no . 3_665
H27B H15 3.1973 no . 3_665
H27B H27B 3.2307 no . 3_665
H27B H28B 2.9556 no . 3_665
H28A Cl31 3.0402 no . 3_766
H28B C9 3.2618 no . 3_665
H28B C10 3.3432 no . 3_665
H28B C11 3.5314 no . 3_665
H28B H9 2.8354 no . 3_665
H28B H10 2.9556 no . 3_665
H28B H27B 2.9556 no . 3_665
H29A N3 2.9214 no . 2_645
H29A N4 3.2496 no . 2_645
H29A C8 3.4085 no . 2_645
H29A H9 3.0067 no . 3_665
H29A H10 3.0564 no . 3_665
H29A H20 3.5945 no . 4_554
H29A H22 3.4853 no . 2_645
H29B N3 3.4483 no . 2_645
H29B N4 3.1171 no . 2_645
H29B C8 3.1785 no . 2_645
H29B C9 3.2496 no . 2_645
H29B H9 3.1687 no . 2_645
H29B H22 3.2298 no . 2_645
H30A O1 3.4842 no . 3_565
H30A C16 3.4775 no . 2_554
H30A C23 3.4020 no . 4_464
H30A H11 3.4586 no . 2_554
H30A H12 3.1950 no . 3_565
H30A H16 2.7111 no . 2_554
H30A H23 2.8204 no . 4_464
H30A H25 3.1700 no . 2_655
H30B Cl31 3.5340 no . 1_454
H30B O1 3.1892 no . 3_565
H30B C24 3.4906 no . 1_454
H30B H6 3.5420 no . 3_565
H30B H7 3.2375 no . 3_565
H30B H12 3.1841 no . 3_565
H30B H16 3.2190 no . 2_554
H30C Cl31 3.2110 no . 1_454
H30C C11 3.3439 no . 2_554
H30C C16 3.4465 no . 2_554
H30C H11 2.8486 no . 2_554
H30C H16 3.0265 no . 2_554
H30C H23 3.4919 no . 1_454
H30C H25 2.9516 no . 2_655
H30C H26 3.4690 no . 2_655

#==============================================================================

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.

#==============================================================================
#     End of CIF
#==============================================================================
####################################################################### 
# 
# 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_User-defined
_database_code_depnum_ccdc_archive 'CCDC 1048200'
_audit_update_record             
;
2015-02-08 deposited with the CCDC.
2015-03-04 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C25 H20 N3 O3'
_chemical_formula_moiety         'C25 H20 N3 O3'
_chemical_formula_weight         410.45
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 -X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 +X,1/2-Y,1/2+Z
#------------------------------------------------------------------------------
_cell_length_a                   13.204(5)
_cell_length_b                   9.770(4)
_cell_length_c                   16.496(6)
_cell_angle_alpha                90.0000
_cell_angle_beta                 107.826(8)
_cell_angle_gamma                90.0000
_cell_volume                     2025.8(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3591
_cell_measurement_theta_min      3.15
_cell_measurement_theta_max      25.02
_cell_measurement_temperature    293
#------------------------------------------------------------------------------
_exptl_crystal_description       Block
_exptl_crystal_colour            Yellow
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.070
_exptl_crystal_density_diffrn    1.346
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             860.00
_exptl_absorpt_coefficient_mu    0.090
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_absorpt_correction_T_min  0.196
_exptl_absorpt_correction_T_max  0.994

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      293
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 10.000
_diffrn_reflns_number            15286
_diffrn_reflns_av_R_equivalents  0.1182
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_full        25.03
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_reflns_number_total             3562
_reflns_number_gt                1686
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0664
_refine_ls_wR_factor_ref         0.1864
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         3562
_refine_ls_number_parameters     280
_refine_ls_goodness_of_fit_ref   0.961
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0862P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.000
_refine_diff_density_max         0.160
_refine_diff_density_min         -0.220
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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 for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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
O1 O -0.5009(3) 0.7036(5) 0.1779(3) 0.1201(15) Uani 1.0 4 d . . .
O2 O -0.4693(3) 0.4899(6) 0.1687(3) 0.1366(18) Uani 1.0 4 d . . .
O3 O 0.16002(18) 0.7851(3) 0.54937(16) 0.0608(8) Uani 1.0 4 d . . .
N1 N 0.1222(2) 0.6088(3) 0.39932(18) 0.0507(8) Uani 1.0 4 d . . .
N2 N 0.1043(2) 0.5101(3) 0.45399(18) 0.0505(8) Uani 1.0 4 d . . .
N3 N -0.4441(3) 0.6043(6) 0.1976(3) 0.0908(14) Uani 1.0 4 d . . .
C1 C 0.0207(3) 0.5446(4) 0.4743(2) 0.0478(9) Uani 1.0 4 d . . .
C2 C -0.0286(3) 0.6795(4) 0.4375(2) 0.0445(9) Uani 1.0 4 d . . .
C3 C 0.0607(3) 0.7381(4) 0.4043(2) 0.0466(9) Uani 1.0 4 d . . .
C4 C -0.1378(3) 0.6591(4) 0.3723(2) 0.0500(10) Uani 1.0 4 d . . .
C5 C -0.2173(3) 0.7550(5) 0.3664(3) 0.0605(11) Uani 1.0 4 d . . .
C6 C -0.3173(3) 0.7386(5) 0.3078(3) 0.0686(12) Uani 1.0 4 d . . .
C7 C -0.3370(3) 0.6232(6) 0.2587(3) 0.0667(12) Uani 1.0 4 d . . .
C8 C -0.2615(3) 0.5250(5) 0.2642(3) 0.0714(12) Uani 1.0 4 d . . .
C9 C -0.1613(3) 0.5437(5) 0.3216(3) 0.0585(11) Uani 1.0 4 d . . .
C10 C 0.1375(3) 0.8263(4) 0.4761(3) 0.0504(10) Uani 1.0 4 d . . .
C11 C 0.1851(3) 0.9558(4) 0.4568(3) 0.0516(10) Uani 1.0 4 d . . .
C12 C 0.2942(3) 0.9753(5) 0.4905(3) 0.0627(11) Uani 1.0 4 d . . .
C13 C 0.3395(4) 1.0963(5) 0.4771(3) 0.0758(13) Uani 1.0 4 d . . .
C14 C 0.2760(4) 1.1997(5) 0.4324(3) 0.0753(13) Uani 1.0 4 d . . .
C15 C 0.1662(4) 1.1818(5) 0.4002(3) 0.0659(12) Uani 1.0 4 d . . .
C16 C 0.1204(3) 1.0583(4) 0.4109(3) 0.0541(10) Uani 1.0 4 d . . .
C17 C 0.0003(3) 1.0372(4) 0.3784(3) 0.0573(10) Uani 1.0 4 d . . .
C18 C -0.0344(3) 0.9363(4) 0.3048(3) 0.0540(10) Uani 1.0 4 d . . .
C19 C 0.0310(3) 0.8054(4) 0.3172(2) 0.0520(10) Uani 1.0 4 d . . .
C20 C 0.2321(3) 0.6195(4) 0.4012(3) 0.0541(10) Uani 1.0 4 d . . .
C21 C 0.2542(3) 0.6424(5) 0.3251(3) 0.0693(12) Uani 1.0 4 d . . .
C22 C 0.3580(4) 0.6587(5) 0.3258(4) 0.0880(15) Uani 1.0 4 d . . .
C23 C 0.4394(4) 0.6527(6) 0.4009(5) 0.0969(17) Uani 1.0 4 d . . .
C24 C 0.4178(4) 0.6296(5) 0.4755(4) 0.0850(15) Uani 1.0 4 d . . .
C25 C 0.3146(3) 0.6104(4) 0.4771(3) 0.0698(12) Uani 1.0 4 d . . .
H2 H -0.0360 0.7378 0.4838 0.0534 Uiso 1.0 4 calc R . .
H5 H -0.2034 0.8309 0.4021 0.0726 Uiso 1.0 4 calc R . .
H6 H -0.3697 0.8047 0.3021 0.0823 Uiso 1.0 4 calc R . .
H8 H -0.2772 0.4473 0.2301 0.0857 Uiso 1.0 4 calc R . .
H9 H -0.1091 0.4778 0.3261 0.0702 Uiso 1.0 4 calc R . .
H12 H 0.3367 0.9062 0.5223 0.0753 Uiso 1.0 4 calc R . .
H13 H 0.4128 1.1083 0.4981 0.0909 Uiso 1.0 4 calc R . .
H14 H 0.3065 1.2820 0.4237 0.0903 Uiso 1.0 4 calc R . .
H15 H 0.1235 1.2531 0.3714 0.0791 Uiso 1.0 4 calc R . .
H17A H -0.0238 1.0042 0.4249 0.0688 Uiso 1.0 4 calc R . .
H17B H -0.0339 1.1246 0.3601 0.0688 Uiso 1.0 4 calc R . .
H18A H -0.0304 0.9815 0.2535 0.0648 Uiso 1.0 4 calc R . .
H18B H -0.1082 0.9122 0.2961 0.0648 Uiso 1.0 4 calc R . .
H19A H -0.0083 0.7391 0.2756 0.0625 Uiso 1.0 4 calc R . .
H19B H 0.0963 0.8253 0.3041 0.0625 Uiso 1.0 4 calc R . .
H21 H 0.1991 0.6467 0.2740 0.0832 Uiso 1.0 4 calc R . .
H22 H 0.3730 0.6740 0.2751 0.1056 Uiso 1.0 4 calc R . .
H23 H 0.5094 0.6642 0.4010 0.1163 Uiso 1.0 4 calc R . .
H24 H 0.4734 0.6268 0.5263 0.1020 Uiso 1.0 4 calc R . .
H25 H 0.3008 0.5918 0.5280 0.0838 Uiso 1.0 4 calc R . .



#==============================================================================
_computing_data_collection       'CrystalClear-SM Expert 2.0 r4 (Rigaku, 2009)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 r4'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 r4'
_computing_structure_solution    'Il Milione (Burla, et al., 2007)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_molecular_graphics    'CrystalStructure 4.0'

#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
    ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
O1 N3 1.208(7) yes . .
O2 N3 1.221(8) yes . .
O3 C10 1.221(5) yes . .
N1 N2 1.389(5) yes . .
N1 C3 1.517(5) yes . .
N1 C20 1.445(5) yes . .
N2 C1 1.294(5) yes . .
N3 C7 1.475(5) yes . .
C1 C1 1.435(6) yes . 3_566
C1 C2 1.512(5) yes . .
C2 C3 1.555(5) yes . .
C2 C4 1.525(4) yes . .
C3 C10 1.562(5) yes . .
C3 C19 1.518(5) yes . .
C4 C5 1.387(6) yes . .
C4 C9 1.382(6) yes . .
C5 C6 1.385(5) yes . .
C6 C7 1.366(7) yes . .
C7 C8 1.366(7) yes . .
C8 C9 1.384(5) yes . .
C10 C11 1.489(6) yes . .
C11 C12 1.390(5) yes . .
C11 C16 1.382(5) yes . .
C12 C13 1.373(7) yes . .
C13 C14 1.374(7) yes . .
C14 C15 1.394(6) yes . .
C15 C16 1.384(6) yes . .
C16 C17 1.525(5) yes . .
C17 C18 1.521(6) yes . .
C18 C19 1.522(5) yes . .
C20 C21 1.391(7) yes . .
C20 C25 1.388(5) yes . .
C21 C22 1.377(7) yes . .
C22 C23 1.370(7) yes . .
C23 C24 1.365(10) yes . .
C24 C25 1.383(7) yes . .
C2 H2 0.980 no . .
C5 H5 0.930 no . .
C6 H6 0.930 no . .
C8 H8 0.930 no . .
C9 H9 0.930 no . .
C12 H12 0.930 no . .
C13 H13 0.930 no . .
C14 H14 0.930 no . .
C15 H15 0.930 no . .
C17 H17A 0.970 no . .
C17 H17B 0.970 no . .
C18 H18A 0.970 no . .
C18 H18B 0.970 no . .
C19 H19A 0.970 no . .
C19 H19B 0.970 no . .
C21 H21 0.930 no . .
C22 H22 0.930 no . .
C23 H23 0.930 no . .
C24 H24 0.930 no . .
C25 H25 0.930 no . .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
N2 N1 C3 110.1(3) yes . . .
N2 N1 C20 113.9(3) yes . . .
C3 N1 C20 119.3(3) yes . . .
N1 N2 C1 108.4(3) yes . . .
O1 N3 O2 123.9(4) yes . . .
O1 N3 C7 118.0(5) yes . . .
O2 N3 C7 118.1(5) yes . . .
N2 C1 C1 120.3(4) yes . . 3_566
N2 C1 C2 114.9(4) yes . . .
C1 C1 C2 124.8(4) yes 3_566 . .
C1 C2 C3 100.5(3) yes . . .
C1 C2 C4 111.6(3) yes . . .
C3 C2 C4 117.0(3) yes . . .
N1 C3 C2 100.9(3) yes . . .
N1 C3 C10 105.4(3) yes . . .
N1 C3 C19 107.3(3) yes . . .
C2 C3 C10 108.8(3) yes . . .
C2 C3 C19 119.3(3) yes . . .
C10 C3 C19 113.5(3) yes . . .
C2 C4 C5 119.5(4) yes . . .
C2 C4 C9 121.5(3) yes . . .
C5 C4 C9 118.9(3) yes . . .
C4 C5 C6 120.7(4) yes . . .
C5 C6 C7 118.5(4) yes . . .
N3 C7 C6 118.5(4) yes . . .
N3 C7 C8 119.0(5) yes . . .
C6 C7 C8 122.5(4) yes . . .
C7 C8 C9 118.6(4) yes . . .
C4 C9 C8 120.8(4) yes . . .
O3 C10 C3 118.3(4) yes . . .
O3 C10 C11 120.1(3) yes . . .
C3 C10 C11 121.7(4) yes . . .
C10 C11 C12 119.0(4) yes . . .
C10 C11 C16 120.2(3) yes . . .
C12 C11 C16 120.7(4) yes . . .
C11 C12 C13 120.2(4) yes . . .
C12 C13 C14 119.7(4) yes . . .
C13 C14 C15 120.3(5) yes . . .
C14 C15 C16 120.3(4) yes . . .
C11 C16 C15 118.7(4) yes . . .
C11 C16 C17 119.7(4) yes . . .
C15 C16 C17 121.5(4) yes . . .
C16 C17 C18 113.2(4) yes . . .
C17 C18 C19 114.7(3) yes . . .
C3 C19 C18 117.5(4) yes . . .
N1 C20 C21 118.6(3) yes . . .
N1 C20 C25 121.4(4) yes . . .
C21 C20 C25 120.0(4) yes . . .
C20 C21 C22 119.6(4) yes . . .
C21 C22 C23 120.4(6) yes . . .
C22 C23 C24 119.9(5) yes . . .
C23 C24 C25 121.2(5) yes . . .
C20 C25 C24 118.7(5) yes . . .
C1 C2 H2 109.108 no . . .
C3 C2 H2 109.098 no . . .
C4 C2 H2 109.105 no . . .
C4 C5 H5 119.666 no . . .
C6 C5 H5 119.668 no . . .
C5 C6 H6 120.763 no . . .
C7 C6 H6 120.763 no . . .
C7 C8 H8 120.720 no . . .
C9 C8 H8 120.700 no . . .
C4 C9 H9 119.585 no . . .
C8 C9 H9 119.604 no . . .
C11 C12 H12 119.916 no . . .
C13 C12 H12 119.906 no . . .
C12 C13 H13 120.148 no . . .
C14 C13 H13 120.142 no . . .
C13 C14 H14 119.851 no . . .
C15 C14 H14 119.860 no . . .
C14 C15 H15 119.831 no . . .
C16 C15 H15 119.823 no . . .
C16 C17 H17A 108.934 no . . .
C16 C17 H17B 108.926 no . . .
C18 C17 H17A 108.927 no . . .
C18 C17 H17B 108.929 no . . .
H17A C17 H17B 107.750 no . . .
C17 C18 H18A 108.587 no . . .
C17 C18 H18B 108.594 no . . .
C19 C18 H18A 108.590 no . . .
C19 C18 H18B 108.591 no . . .
H18A C18 H18B 107.552 no . . .
C3 C19 H19A 107.924 no . . .
C3 C19 H19B 107.925 no . . .
C18 C19 H19A 107.914 no . . .
C18 C19 H19B 107.914 no . . .
H19A C19 H19B 107.202 no . . .
C20 C21 H21 120.193 no . . .
C22 C21 H21 120.190 no . . .
C21 C22 H22 119.784 no . . .
C23 C22 H22 119.785 no . . .
C22 C23 H23 120.024 no . . .
C24 C23 H23 120.028 no . . .
C23 C24 H24 119.376 no . . .
C25 C24 H24 119.386 no . . .
C20 C25 H25 120.649 no . . .
C24 C25 H25 120.647 no . . .

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_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
N2 N1 C3 C2 -23.2(3) no . . . .
N2 N1 C3 C10 90.0(3) no . . . .
N2 N1 C3 C19 -148.8(2) no . . . .
C3 N1 N2 C1 16.9(3) no . . . .
N2 N1 C20 C21 141.4(3) no . . . .
N2 N1 C20 C25 -40.0(5) no . . . .
C20 N1 N2 C1 153.9(3) no . . . .
C3 N1 C20 C21 -85.8(4) no . . . .
C3 N1 C20 C25 92.7(4) no . . . .
C20 N1 C3 C2 -157.6(3) no . . . .
C20 N1 C3 C10 -44.4(4) no . . . .
C20 N1 C3 C19 76.8(3) no . . . .
N1 N2 C1 C1 175.5(3) no . . . 3_566
N1 N2 C1 C2 -2.4(4) no . . . .
O1 N3 C7 C6 18.2(7) no . . . .
O1 N3 C7 C8 -161.9(4) no . . . .
O2 N3 C7 C6 -163.1(5) no . . . .
O2 N3 C7 C8 16.7(7) no . . . .
N2 C1 C1 N2 180(178772) no . . 3_566 3_566
N2 C1 C1 C2 2.3(5) no . . 3_566 3_566
N2 C1 C2 C3 -12.0(4) no . . . .
N2 C1 C2 C4 112.7(3) no . . . .
C1 C1 C2 C3 170.1(3) no 3_566 . . .
C1 C1 C2 C4 -65.1(4) no 3_566 . . .
C2 C1 C1 N2 -2.3(5) no . . 3_566 3_566
C2 C1 C1 C2 180(243500) no . . 3_566 3_566
C1 C2 C3 N1 19.5(3) no . . . .
C1 C2 C3 C10 -91.1(3) no . . . .
C1 C2 C3 C19 136.6(3) no . . . .
C1 C2 C4 C5 144.5(3) no . . . .
C1 C2 C4 C9 -32.3(5) no . . . .
C3 C2 C4 C5 -100.6(4) no . . . .
C3 C2 C4 C9 82.7(4) no . . . .
C4 C2 C3 N1 -101.5(3) no . . . .
C4 C2 C3 C10 147.9(3) no . . . .
C4 C2 C3 C19 15.6(5) no . . . .
N1 C3 C10 O3 -67.9(4) no . . . .
N1 C3 C10 C11 110.5(4) no . . . .
N1 C3 C19 C18 178.4(3) no . . . .
C2 C3 C10 O3 39.6(4) no . . . .
C2 C3 C10 C11 -142.0(3) no . . . .
C2 C3 C19 C18 64.7(4) no . . . .
C10 C3 C19 C18 -65.5(4) no . . . .
C19 C3 C10 O3 175.0(3) no . . . .
C19 C3 C10 C11 -6.6(5) no . . . .
C2 C4 C5 C6 -179.8(3) no . . . .
C2 C4 C9 C8 178.4(3) no . . . .
C5 C4 C9 C8 1.6(6) no . . . .
C9 C4 C5 C6 -3.0(6) no . . . .
C4 C5 C6 C7 2.7(7) no . . . .
C5 C6 C7 N3 178.7(4) no . . . .
C5 C6 C7 C8 -1.1(7) no . . . .
N3 C7 C8 C9 179.9(4) no . . . .
C6 C7 C8 C9 -0.2(7) no . . . .
C7 C8 C9 C4 -0.0(7) no . . . .
O3 C10 C11 C12 48.4(6) no . . . .
O3 C10 C11 C16 -127.2(4) no . . . .
C3 C10 C11 C12 -129.9(4) no . . . .
C3 C10 C11 C16 54.5(5) no . . . .
C10 C11 C12 C13 -176.9(4) no . . . .
C10 C11 C16 C15 174.6(4) no . . . .
C10 C11 C16 C17 -1.3(6) no . . . .
C12 C11 C16 C15 -1.0(6) no . . . .
C12 C11 C16 C17 -176.8(4) no . . . .
C16 C11 C12 C13 -1.3(6) no . . . .
C11 C12 C13 C14 2.1(7) no . . . .
C12 C13 C14 C15 -0.5(7) no . . . .
C13 C14 C15 C16 -1.8(7) no . . . .
C14 C15 C16 C11 2.5(6) no . . . .
C14 C15 C16 C17 178.3(4) no . . . .
C11 C16 C17 C18 -72.3(5) no . . . .
C15 C16 C17 C18 112.0(4) no . . . .
C16 C17 C18 C19 45.6(5) no . . . .
C17 C18 C19 C3 42.3(5) no . . . .
N1 C20 C21 C22 177.3(3) no . . . .
N1 C20 C25 C24 -176.1(3) no . . . .
C21 C20 C25 C24 2.4(6) no . . . .
C25 C20 C21 C22 -1.3(6) no . . . .
C20 C21 C22 C23 -0.1(7) no . . . .
C21 C22 C23 C24 0.3(8) no . . . .
C22 C23 C24 C25 0.8(8) no . . . .
C23 C24 C25 C20 -2.1(7) no . . . .

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
O1 C6 2.722(5) no . .
O1 C8 3.508(6) no . .
O2 C6 3.519(7) no . .
O2 C8 2.735(5) no . .
O3 N1 2.930(4) no . .
O3 N2 3.086(4) no . .
O3 C1 3.007(5) no . .
O3 C2 2.803(4) no . .
O3 C12 2.931(6) no . .
O3 C16 3.448(5) no . .
O3 C20 3.304(5) no . .
O3 C25 3.161(6) no . .
N1 C1 3.544(5) no . 3_566
N1 C4 3.361(5) no . .
N1 C11 3.549(5) no . .
N2 N2 3.535(5) no . 3_566
N2 C2 2.953(5) no . 3_566
N2 C4 3.395(5) no . .
N2 C4 3.219(5) no . 3_566
N2 C9 3.534(4) no . .
N2 C9 3.584(5) no . 3_566
N2 C10 3.126(5) no . .
N2 C21 3.561(6) no . .
N2 C25 2.858(5) no . .
C1 C4 3.218(5) no . 3_566
C1 C9 2.901(5) no . .
C1 C9 3.420(5) no . 3_566
C1 C10 3.150(6) no . .
C1 C20 3.442(6) no . .
C2 C18 3.316(6) no . .
C3 C5 3.534(5) no . .
C3 C9 3.408(5) no . .
C3 C16 3.221(6) no . .
C3 C17 3.025(6) no . .
C3 C21 3.339(6) no . .
C3 C25 3.431(5) no . .
C4 C7 2.745(5) no . .
C4 C18 3.372(6) no . .
C4 C19 3.013(6) no . .
C5 C8 2.762(6) no . .
C5 C18 3.392(6) no . .
C6 C9 2.763(6) no . .
C10 C17 2.887(5) no . .
C10 C18 3.219(5) no . .
C10 C20 2.848(6) no . .
C10 C25 3.146(6) no . .
C11 C14 2.753(7) no . .
C11 C18 3.205(5) no . .
C11 C19 2.955(5) no . .
C11 C20 3.517(6) no . .
C12 C15 2.757(6) no . .
C12 C25 3.587(6) no . .
C13 C16 2.786(6) no . .
C15 C18 3.562(6) no . .
C16 C19 2.962(5) no . .
C19 C20 3.165(5) no . .
C19 C21 3.317(6) no . .
C20 C23 2.758(7) no . .
C21 C24 2.749(6) no . .
C22 C25 2.766(8) no . .
O1 C22 3.522(8) no . 1_455
O1 C24 3.571(7) no . 4_464
O2 C12 3.589(5) no . 4_464
O2 C13 3.512(7) no . 2_545
O2 C13 3.491(6) no . 4_464
O2 C22 3.544(7) no . 2_545
O2 C23 3.551(8) no . 2_545
O3 C17 3.234(5) no . 3_576
N2 C15 3.491(6) no . 1_545
N3 C13 3.557(7) no . 2_545
C7 C14 3.564(7) no . 2_545
C12 O2 3.589(5) no . 4_665
C13 O2 3.512(7) no . 2_555
C13 O2 3.491(6) no . 4_665
C13 N3 3.557(7) no . 2_555
C14 C7 3.564(7) no . 2_555
C15 N2 3.491(6) no . 1_565
C17 O3 3.234(5) no . 3_576
C22 O1 3.522(8) no . 1_655
C22 O2 3.544(7) no . 2_555
C23 O2 3.551(8) no . 2_555
C24 O1 3.571(7) no . 4_665
C24 C24 3.273(7) no . 3_666
O1 H6 2.4502 no . .
O2 H8 2.4621 no . .
O3 H2 2.5236 no . .
O3 H9 3.4804 no . 3_566
O3 H12 2.7716 no . .
O3 H17A 3.4114 no . .
O3 H25 2.7473 no . .
N1 H2 3.1101 no . .
N1 H9 3.1886 no . .
N1 H19A 2.5698 no . .
N1 H19B 2.5941 no . .
N1 H21 2.5931 no . .
N1 H25 2.6513 no . .
N2 H2 3.0299 no . .
N2 H2 2.8807 no . 3_566
N2 H9 2.9752 no . .
N2 H25 2.6304 no . .
N3 H6 2.5949 no . .
N3 H8 2.6028 no . .
C1 H2 2.8362 no . 3_566
C1 H9 2.6036 no . .
C1 H9 3.1459 no . 3_566
C1 H25 3.5598 no . .
C2 H5 2.6510 no . .
C2 H9 2.6828 no . .
C2 H17A 3.1813 no . .
C2 H18B 3.1966 no . .
C2 H19A 2.8271 no . .
C2 H19B 3.4382 no . .
C3 H5 3.5923 no . .
C3 H9 3.3744 no . .
C3 H17A 2.8899 no . .
C3 H18A 3.3845 no . .
C3 H18B 2.9353 no . .
C3 H21 3.3401 no . .
C3 H25 3.5070 no . .
C4 H6 3.2508 no . .
C4 H8 3.2452 no . .
C4 H18B 2.8545 no . .
C4 H19A 2.7848 no . .
C5 H2 2.5828 no . .
C5 H9 3.2252 no . .
C5 H17A 3.4468 no . .
C5 H18B 2.6080 no . .
C5 H19A 3.5238 no . .
C6 H8 3.2315 no . .
C6 H18B 3.2953 no . .
C7 H5 3.2047 no . .
C7 H9 3.2042 no . .
C8 H6 3.2319 no . .
C9 H2 3.2833 no . .
C9 H5 3.2247 no . .
C9 H19A 3.0402 no . .
C10 H2 2.4877 no . .
C10 H12 2.6235 no . .
C10 H17A 2.6769 no . .
C10 H19A 3.3873 no . .
C10 H19B 2.7204 no . .
C10 H25 3.0828 no . .
C11 H13 3.2356 no . .
C11 H15 3.2217 no . .
C11 H17A 2.6862 no . .
C11 H17B 3.2863 no . .
C11 H19B 2.7450 no . .
C12 H14 3.2145 no . .
C13 H15 3.2357 no . .
C14 H12 3.2147 no . .
C15 H13 3.2406 no . .
C15 H17A 3.1773 no . .
C15 H17B 2.5812 no . .
C15 H18A 3.5468 no . .
C16 H12 3.2451 no . .
C16 H14 3.2462 no . .
C16 H18A 2.8466 no . .
C16 H18B 3.3521 no . .
C16 H19B 2.8362 no . .
C17 H2 3.5091 no . .
C17 H5 3.4760 no . .
C17 H15 2.6885 no . .
C17 H19A 3.3545 no . .
C17 H19B 2.8889 no . .
C18 H2 3.5377 no . .
C18 H5 3.2867 no . .
C19 H2 3.2030 no . .
C19 H17A 2.8705 no . .
C19 H17B 3.3668 no . .
C19 H21 2.9675 no . .
C20 H12 3.4721 no . .
C20 H19A 3.4217 no . .
C20 H19B 2.8404 no . .
C20 H22 3.2321 no . .
C20 H24 3.2234 no . .
C21 H19A 3.4407 no . .
C21 H19B 2.6870 no . .
C21 H23 3.2223 no . .
C21 H25 3.2499 no . .
C22 H24 3.2040 no . .
C23 H21 3.2223 no . .
C23 H25 3.2322 no . .
C24 H12 3.0900 no . .
C24 H22 3.2058 no . .
C25 H12 2.9765 no . .
C25 H21 3.2469 no . .
C25 H23 3.2310 no . .
H2 H5 2.3885 no . .
H2 H9 3.5515 no . .
H2 H17A 2.8000 no . .
H2 H18B 3.4043 no . .
H2 H19A 3.5635 no . .
H5 H6 2.3219 no . .
H5 H17A 2.8431 no . .
H5 H18B 2.5707 no . .
H8 H9 2.3178 no . .
H9 H19A 3.1090 no . .
H12 H13 2.3042 no . .
H12 H24 3.2623 no . .
H12 H25 3.1141 no . .
H13 H14 2.3035 no . .
H14 H15 2.3198 no . .
H15 H17A 3.3949 no . .
H15 H17B 2.3865 no . .
H15 H18A 3.5405 no . .
H17A H18A 2.8103 no . .
H17A H18B 2.2613 no . .
H17A H19B 3.3868 no . .
H17B H18A 2.2584 no . .
H17B H18B 2.3977 no . .
H18A H19A 2.3997 no . .
H18A H19B 2.2287 no . .
H18B H19A 2.2337 no . .
H18B H19B 2.7947 no . .
H19A H21 2.8914 no . .
H19B H21 2.3558 no . .
H21 H22 2.3063 no . .
H22 H23 2.2973 no . .
H23 H24 2.2868 no . .
H24 H25 2.3133 no . .
O1 H12 2.9940 no . 4_464
O1 H13 3.5665 no . 2_545
O1 H14 3.5518 no . 2_545
O1 H22 2.6570 no . 1_455
O1 H24 2.9315 no . 4_464
O2 H6 2.9406 no . 2_445
O2 H12 3.1041 no . 4_464
O2 H13 3.2760 no . 2_545
O2 H13 2.9289 no . 4_464
O2 H22 3.5887 no . 1_455
O2 H22 3.3591 no . 2_545
O2 H23 3.3695 no . 2_545
O3 H17A 2.8504 no . 3_576
O3 H17B 2.7021 no . 3_576
N1 H15 3.5071 no . 1_545
N1 H18A 2.7390 no . 2_545
N2 H15 2.9044 no . 1_545
N2 H18A 3.2712 no . 2_545
N3 H12 3.4094 no . 4_464
N3 H13 3.3786 no . 2_545
N3 H14 3.5415 no . 2_545
N3 H22 3.1331 no . 1_455
C3 H18A 3.5468 no . 2_545
C6 H23 3.2068 no . 1_455
C7 H14 3.5153 no . 2_545
C7 H23 3.5640 no . 1_455
C8 H19B 3.3678 no . 2_545
C9 H18A 3.1986 no . 2_545
C9 H19B 3.2674 no . 2_545
C10 H17A 3.0276 no . 3_576
C10 H17B 3.4146 no . 3_576
C11 H5 3.0787 no . 3_576
C11 H17A 3.3229 no . 3_576
C12 H5 3.0761 no . 3_576
C12 H8 3.5872 no . 2_555
C13 H5 3.1465 no . 3_576
C13 H8 3.5714 no . 2_555
C13 H23 3.3228 no . 3_676
C14 H5 3.1725 no . 3_576
C14 H23 3.5465 no . 3_676
C14 H24 3.5921 no . 3_676
C15 H2 3.0416 no . 3_576
C15 H5 3.1483 no . 3_576
C15 H19A 3.0609 no . 2_555
C16 H2 3.0687 no . 3_576
C16 H5 3.1339 no . 3_576
C16 H17A 3.3845 no . 3_576
C16 H19A 3.4615 no . 2_555
C17 H2 3.0936 no . 3_576
C17 H17A 3.1886 no . 3_576
C17 H19A 3.2440 no . 2_555
C17 H21 3.2168 no . 2_555
C18 H9 3.3044 no . 2_555
C18 H15 3.3091 no . 2_545
C18 H19A 3.3595 no . 2_555
C18 H21 2.9858 no . 2_555
C19 H9 3.3126 no . 2_555
C19 H15 3.1964 no . 2_545
C19 H17B 3.4272 no . 2_545
C19 H18A 3.3717 no . 2_545
C20 H14 3.4279 no . 1_545
C20 H18A 3.3558 no . 2_545
C21 H8 3.1565 no . 2_555
C21 H17B 3.5193 no . 2_545
C21 H18A 3.2462 no . 2_545
C21 H18B 3.2267 no . 2_545
C22 H8 3.0555 no . 2_555
C23 H13 3.1698 no . 3_676
C23 H24 3.0622 no . 3_666
C24 H13 3.3404 no . 3_676
C24 H23 3.4810 no . 3_666
C24 H24 2.8928 no . 3_666
C25 H14 3.3204 no . 1_545
H2 C15 3.0416 no . 3_576
H2 C16 3.0687 no . 3_576
H2 C17 3.0936 no . 3_576
H2 H15 2.9564 no . 3_576
H2 H17A 2.9195 no . 3_576
H2 H17B 2.7994 no . 3_576
H5 C11 3.0787 no . 3_576
H5 C12 3.0761 no . 3_576
H5 C13 3.1465 no . 3_576
H5 C14 3.1725 no . 3_576
H5 C15 3.1483 no . 3_576
H5 C16 3.1339 no . 3_576
H5 H12 3.5494 no . 3_576
H6 O2 2.9406 no . 2_455
H6 H22 3.5271 no . 1_455
H6 H23 2.9473 no . 1_455
H8 C12 3.5872 no . 2_545
H8 C13 3.5714 no . 2_545
H8 C21 3.1565 no . 2_545
H8 C22 3.0555 no . 2_545
H8 H19B 2.8757 no . 2_545
H8 H21 3.1203 no . 2_545
H8 H22 2.9452 no . 2_545
H9 C18 3.3044 no . 2_545
H9 C19 3.3126 no . 2_545
H9 H17B 3.5868 no . 1_545
H9 H18A 2.5685 no . 2_545
H9 H19A 3.4982 no . 2_545
H9 H19B 2.6606 no . 2_545
H12 O1 2.9940 no . 4_665
H12 O2 3.1041 no . 4_665
H12 N3 3.4094 no . 4_665
H12 H5 3.5494 no . 3_576
H12 H13 3.4292 no . 3_676
H13 O1 3.5665 no . 2_555
H13 O2 3.2760 no . 2_555
H13 O2 2.9289 no . 4_665
H13 N3 3.3786 no . 2_555
H13 C23 3.1698 no . 3_676
H13 C24 3.3404 no . 3_676
H13 H12 3.4292 no . 3_676
H13 H13 3.1148 no . 3_676
H13 H23 2.7779 no . 3_676
H13 H24 3.0808 no . 3_676
H14 O1 3.5518 no . 2_555
H14 N3 3.5415 no . 2_555
H14 C7 3.5153 no . 2_555
H14 C20 3.4279 no . 1_565
H14 C25 3.3204 no . 1_565
H14 H23 3.2013 no . 3_676
H14 H24 2.9076 no . 3_676
H14 H25 3.4937 no . 1_565
H15 N1 3.5071 no . 1_565
H15 N2 2.9044 no . 1_565
H15 C18 3.3091 no . 2_555
H15 C19 3.1964 no . 2_555
H15 H2 2.9564 no . 3_576
H15 H18A 3.0312 no . 2_555
H15 H18B 3.1233 no . 2_555
H15 H19A 2.4401 no . 2_555
H15 H19B 3.4870 no . 2_555
H17A O3 2.8504 no . 3_576
H17A C10 3.0276 no . 3_576
H17A C11 3.3229 no . 3_576
H17A C16 3.3845 no . 3_576
H17A C17 3.1886 no . 3_576
H17A H2 2.9195 no . 3_576
H17A H17A 2.3637 no . 3_576
H17B O3 2.7021 no . 3_576
H17B C10 3.4146 no . 3_576
H17B C19 3.4272 no . 2_555
H17B C21 3.5193 no . 2_555
H17B H2 2.7994 no . 3_576
H17B H9 3.5868 no . 1_565
H17B H19A 2.7089 no . 2_555
H17B H19B 3.2401 no . 2_555
H17B H21 2.5978 no . 2_555
H18A N1 2.7390 no . 2_555
H18A N2 3.2712 no . 2_555
H18A C3 3.5468 no . 2_555
H18A C9 3.1986 no . 2_555
H18A C19 3.3717 no . 2_555
H18A C20 3.3558 no . 2_555
H18A C21 3.2462 no . 2_555
H18A H9 2.5685 no . 2_555
H18A H15 3.0312 no . 2_545
H18A H19A 2.6417 no . 2_555
H18A H19B 3.5269 no . 2_555
H18A H21 2.6748 no . 2_555
H18B C21 3.2267 no . 2_555
H18B H15 3.1233 no . 2_545
H18B H21 2.6791 no . 2_555
H19A C15 3.0609 no . 2_545
H19A C16 3.4615 no . 2_545
H19A C17 3.2440 no . 2_545
H19A C18 3.3595 no . 2_545
H19A H9 3.4982 no . 2_555
H19A H15 2.4401 no . 2_545
H19A H17B 2.7089 no . 2_545
H19A H18A 2.6417 no . 2_545
H19B C8 3.3678 no . 2_555
H19B C9 3.2674 no . 2_555
H19B H8 2.8757 no . 2_555
H19B H9 2.6606 no . 2_555
H19B H15 3.4870 no . 2_545
H19B H17B 3.2401 no . 2_545
H19B H18A 3.5269 no . 2_545
H21 C17 3.2168 no . 2_545
H21 C18 2.9858 no . 2_545
H21 H8 3.1203 no . 2_555
H21 H17B 2.5978 no . 2_545
H21 H18A 2.6748 no . 2_545
H21 H18B 2.6791 no . 2_545
H22 O1 2.6570 no . 1_655
H22 O2 3.5887 no . 1_655
H22 O2 3.3591 no . 2_555
H22 N3 3.1331 no . 1_655
H22 H6 3.5271 no . 1_655
H22 H8 2.9452 no . 2_555
H23 O2 3.3695 no . 2_555
H23 C6 3.2068 no . 1_655
H23 C7 3.5640 no . 1_655
H23 C13 3.3228 no . 3_676
H23 C14 3.5465 no . 3_676
H23 C24 3.4810 no . 3_666
H23 H6 2.9473 no . 1_655
H23 H13 2.7779 no . 3_676
H23 H14 3.2013 no . 3_676
H23 H24 3.0675 no . 3_666
H23 H25 3.4803 no . 3_666
H24 O1 2.9315 no . 4_665
H24 C14 3.5921 no . 3_676
H24 C23 3.0622 no . 3_666
H24 C24 2.8928 no . 3_666
H24 H13 3.0808 no . 3_676
H24 H14 2.9076 no . 3_676
H24 H23 3.0675 no . 3_666
H24 H24 2.7849 no . 3_666
H25 H14 3.4937 no . 1_545
H25 H23 3.4803 no . 3_666

#==============================================================================

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.

#==============================================================================
#     End of CIF
#==============================================================================
