# 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_1
_database_code_depnum_ccdc_archive 'CCDC 1414748'
_audit_update_record             
;
2015-07-23 deposited with the CCDC.
2015-09-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C45 H40 N2 O2'
_chemical_formula_sum            'C45 H40 N2 O2'
_chemical_formula_weight         640.79
_chemical_absolute_configuration rm


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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21'
_symmetry_space_group_name_Hall  'P 2yb'


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

_cell_length_a                   8.3781(2)
_cell_length_b                   49.2719(9)
_cell_length_c                   9.1582(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 115.792(2)
_cell_angle_gamma                90.00
_cell_volume                     3403.93(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    130(2)
_cell_measurement_reflns_used    13942
_cell_measurement_theta_min      2.6880
_cell_measurement_theta_max      76.4413

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.250
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1360
_exptl_absorpt_coefficient_mu    0.591
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.91056
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro (Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm, Agilent Technologies 2013)
;
_diffrn_ambient_temperature      130(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.5357
_diffrn_standards_number         2
_diffrn_standards_interval_count 50
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        0
_diffrn_reflns_number            27330
_diffrn_reflns_av_R_equivalents  0.0442
_diffrn_reflns_av_sigmaI/netI    0.0422
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -58
_diffrn_reflns_limit_k_max       58
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_theta_min         5.36
_diffrn_reflns_theta_max         66.59
_reflns_number_total             11975
_reflns_number_gt                11561
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies (2013)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies (2013)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies (2013)
;
_computing_structure_solution    'SHELXS-86 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    
;
Mercury (Bruno, et al. 2002)
;
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0492P)²+1.4657P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.2(2)
_refine_ls_number_reflns         11975
_refine_ls_number_parameters     883
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0495
_refine_ls_R_factor_gt           0.0472
_refine_ls_wR_factor_ref         0.1131
_refine_ls_wR_factor_gt          0.1120
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_restrained_S_all      1.061
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C3A C -0.1405(3) 0.50484(5) 0.8017(3) 0.0223(5) Uani 1 1 d . . .
H3A H -0.0247 0.5050 0.9009 0.027 Uiso 1 1 calc R . .
C4A C -0.2870(4) 0.49379(6) 0.8429(3) 0.0305(6) Uani 1 1 d . . .
H4A1 H -0.3047 0.4741 0.8197 0.037 Uiso 1 1 calc R . .
H4A2 H -0.2576 0.4969 0.9587 0.037 Uiso 1 1 calc R . .
C5A C -0.4511(4) 0.50967(6) 0.7342(3) 0.0318(6) Uani 1 1 d . . .
H5A1 H -0.5435 0.5087 0.7740 0.038 Uiso 1 1 calc R . .
H5A2 H -0.5008 0.5030 0.6211 0.038 Uiso 1 1 calc R . .
C6A C -0.3787(4) 0.53836(6) 0.7473(3) 0.0334(6) Uani 1 1 d . . .
H6A1 H -0.3630 0.5470 0.8504 0.040 Uiso 1 1 calc R . .
H6A2 H -0.4592 0.5497 0.6557 0.040 Uiso 1 1 calc R . .
C7A C -0.2000(3) 0.53455(5) 0.7419(3) 0.0251(5) Uani 1 1 d . . .
H7A H -0.2192 0.5360 0.6265 0.030 Uiso 1 1 calc R . .
N1A N -0.1248(3) 0.48893(4) 0.6733(2) 0.0229(4) Uani 1 1 d . . .
H1A H -0.2176 0.4879 0.5785 0.027 Uiso 1 1 calc R . .
C1A C 0.0242(3) 0.47580(5) 0.6927(3) 0.0203(5) Uani 1 1 d . . .
O1A O 0.1578(2) 0.47575(4) 0.8211(2) 0.0294(4) Uani 1 1 d . . .
C10A C 0.0183(3) 0.46243(5) 0.5349(3) 0.0197(5) Uani 1 1 d . . .
C11A C 0.0923(3) 0.48387(5) 0.4565(3) 0.0208(5) Uani 1 1 d . . .
C12A C 0.0830(3) 0.51149(5) 0.4798(3) 0.0240(5) Uani 1 1 d . . .
H12A H 0.0363 0.5176 0.5517 0.029 Uiso 1 1 calc R . .
C13A C 0.1405(4) 0.53047(5) 0.4003(3) 0.0299(5) Uani 1 1 d . . .
H13A H 0.1313 0.5493 0.4170 0.036 Uiso 1 1 calc R . .
C14A C 0.2110(4) 0.52188(6) 0.2971(3) 0.0338(6) Uani 1 1 d . . .
H14A H 0.2520 0.5347 0.2439 0.041 Uiso 1 1 calc R . .
C15A C 0.2213(4) 0.49438(6) 0.2718(3) 0.0331(6) Uani 1 1 d . . .
H15A H 0.2674 0.4883 0.1992 0.040 Uiso 1 1 calc R . .
C16A C 0.1648(3) 0.47557(5) 0.3520(3) 0.0260(5) Uani 1 1 d . . .
H16A H 0.1754 0.4567 0.3357 0.031 Uiso 1 1 calc R . .
C21A C -0.1738(3) 0.45476(5) 0.4182(3) 0.0218(5) Uani 1 1 d . . .
C22A C -0.2763(3) 0.43962(5) 0.4756(3) 0.0248(5) Uani 1 1 d . . .
H22A H -0.2263 0.4343 0.5864 0.030 Uiso 1 1 calc R . .
C23A C -0.4484(4) 0.43222(5) 0.3747(3) 0.0302(5) Uani 1 1 d . . .
H23A H -0.5165 0.4223 0.4165 0.036 Uiso 1 1 calc R . .
C24A C -0.5218(4) 0.43936(5) 0.2110(3) 0.0326(6) Uani 1 1 d . . .
H24A H -0.6403 0.4344 0.1410 0.039 Uiso 1 1 calc R . .
C25A C -0.4219(4) 0.45360(5) 0.1516(3) 0.0304(6) Uani 1 1 d . . .
H25A H -0.4703 0.4579 0.0395 0.036 Uiso 1 1 calc R . .
C26A C -0.2495(3) 0.46176(5) 0.2549(3) 0.0251(5) Uani 1 1 d . . .
H26A H -0.1834 0.4722 0.2130 0.030 Uiso 1 1 calc R . .
C31A C 0.1392(3) 0.43712(5) 0.5790(3) 0.0210(5) Uani 1 1 d . . .
C32A C 0.3186(3) 0.43975(5) 0.6844(3) 0.0274(5) Uani 1 1 d . . .
H32A H 0.3636 0.4570 0.7305 0.033 Uiso 1 1 calc R . .
C33A C 0.4331(4) 0.41756(6) 0.7233(3) 0.0327(6) Uani 1 1 d . . .
H33A H 0.5543 0.4197 0.7972 0.039 Uiso 1 1 calc R . .
C34A C 0.3703(4) 0.39239(6) 0.6544(3) 0.0342(6) Uani 1 1 d . . .
H34A H 0.4475 0.3772 0.6812 0.041 Uiso 1 1 calc R . .
C35A C 0.1944(4) 0.38974(5) 0.5468(3) 0.0315(6) Uani 1 1 d . . .
H35A H 0.1511 0.3727 0.4971 0.038 Uiso 1 1 calc R . .
C36A C 0.0786(3) 0.41186(5) 0.5095(3) 0.0253(5) Uani 1 1 d . . .
H36A H -0.0427 0.4096 0.4360 0.030 Uiso 1 1 calc R . .
N2A N -0.0684(3) 0.55466(4) 0.8373(2) 0.0249(4) Uani 1 1 d . . .
H2A H -0.0500 0.5571 0.9385 0.030 Uiso 1 1 calc R . .
C2A C 0.0272(3) 0.56973(5) 0.7812(3) 0.0220(5) Uani 1 1 d . . .
O2A O 0.0045(3) 0.56899(4) 0.6404(2) 0.0320(4) Uani 1 1 d . . .
C20A C 0.1738(3) 0.58739(5) 0.9152(3) 0.0224(5) Uani 1 1 d . . .
C41A C 0.3331(3) 0.56884(5) 1.0145(3) 0.0237(5) Uani 1 1 d . . .
C42A C 0.3346(3) 0.54128(5) 0.9871(3) 0.0258(5) Uani 1 1 d . . .
H42A H 0.2348 0.5330 0.9025 0.031 Uiso 1 1 calc R . .
C43A C 0.4822(4) 0.52549(5) 1.0829(3) 0.0327(6) Uani 1 1 d . . .
H43A H 0.4817 0.5066 1.0630 0.039 Uiso 1 1 calc R . .
C44A C 0.6285(4) 0.53721(6) 1.2060(4) 0.0395(7) Uani 1 1 d . . .
H44A H 0.7270 0.5263 1.2727 0.047 Uiso 1 1 calc R . .
C45A C 0.6305(4) 0.56483(7) 1.2316(4) 0.0414(7) Uani 1 1 d . . .
H45A H 0.7317 0.5730 1.3150 0.050 Uiso 1 1 calc R . .
C46A C 0.4858(4) 0.58065(6) 1.1362(3) 0.0339(6) Uani 1 1 d . . .
H46A H 0.4897 0.5997 1.1533 0.041 Uiso 1 1 calc R . .
C51A C 0.0867(3) 0.59986(5) 1.0164(3) 0.0224(5) Uani 1 1 d . . .
C52A C -0.0710(3) 0.61444(5) 0.9335(3) 0.0270(5) Uani 1 1 d . . .
H52A H -0.1132 0.6176 0.8205 0.032 Uiso 1 1 calc R . .
C53A C -0.1663(4) 0.62435(6) 1.0129(4) 0.0344(6) Uani 1 1 d . . .
H53A H -0.2738 0.6339 0.9539 0.041 Uiso 1 1 calc R . .
C54A C -0.1061(4) 0.62037(6) 1.1773(4) 0.0388(7) Uani 1 1 d . . .
H54A H -0.1710 0.6273 1.2322 0.047 Uiso 1 1 calc R . .
C55A C 0.0485(4) 0.60633(6) 1.2609(3) 0.0384(7) Uani 1 1 d . . .
H55A H 0.0907 0.6036 1.3744 0.046 Uiso 1 1 calc R . .
C56A C 0.1444(4) 0.59603(5) 1.1816(3) 0.0297(5) Uani 1 1 d . . .
H56A H 0.2508 0.5862 1.2416 0.036 Uiso 1 1 calc R . .
C61A C 0.2450(3) 0.60931(5) 0.8382(3) 0.0242(5) Uani 1 1 d . . .
C62A C 0.3147(4) 0.60123(6) 0.7316(3) 0.0314(6) Uani 1 1 d . . .
H62A H 0.3111 0.5826 0.7034 0.038 Uiso 1 1 calc R . .
C63A C 0.3889(4) 0.61990(7) 0.6667(3) 0.0396(7) Uani 1 1 d . . .
H63A H 0.4350 0.6141 0.5938 0.047 Uiso 1 1 calc R . .
C64A C 0.3964(4) 0.64712(6) 0.7076(4) 0.0398(7) Uani 1 1 d . . .
H64A H 0.4447 0.6600 0.6609 0.048 Uiso 1 1 calc R . .
C65A C 0.3334(4) 0.65520(6) 0.8160(4) 0.0390(7) Uani 1 1 d . . .
H65A H 0.3416 0.6737 0.8469 0.047 Uiso 1 1 calc R . .
C66A C 0.2571(3) 0.63641(5) 0.8815(3) 0.0300(6) Uani 1 1 d . . .
H66A H 0.2135 0.6423 0.9561 0.036 Uiso 1 1 calc R . .
C3B C 0.3133(3) 0.27360(5) 0.7755(3) 0.0242(5) Uani 1 1 d . . .
H3B H 0.3636 0.2694 0.8940 0.029 Uiso 1 1 calc R . .
C4B C 0.1129(4) 0.26957(6) 0.7015(4) 0.0420(7) Uani 1 1 d . . .
H4B1 H 0.0814 0.2526 0.7410 0.050 Uiso 1 1 calc R . .
H4B2 H 0.0607 0.2692 0.5816 0.050 Uiso 1 1 calc R . .
C5B C 0.0528(4) 0.29464(6) 0.7627(4) 0.0393(7) Uani 1 1 d . . .
H5B1 H -0.0757 0.2979 0.6986 0.047 Uiso 1 1 calc R . .
H5B2 H 0.0788 0.2927 0.8785 0.047 Uiso 1 1 calc R . .
C6B C 0.1608(4) 0.31722(6) 0.7387(4) 0.0427(7) Uani 1 1 d . . .
H6B1 H 0.1856 0.3315 0.8219 0.051 Uiso 1 1 calc R . .
H6B2 H 0.0961 0.3255 0.6301 0.051 Uiso 1 1 calc R . .
C7B C 0.3349(3) 0.30420(5) 0.7547(3) 0.0257(5) Uani 1 1 d . . .
H7B H 0.3467 0.3072 0.6519 0.031 Uiso 1 1 calc R . .
N1B N 0.4057(3) 0.25722(4) 0.7044(2) 0.0243(4) Uani 1 1 d . . .
H1B H 0.4319 0.2643 0.6292 0.029 Uiso 1 1 calc R . .
C1B C 0.4517(3) 0.23135(5) 0.7524(3) 0.0236(5) Uani 1 1 d . . .
O1B O 0.4244(3) 0.22131(4) 0.8617(2) 0.0348(4) Uani 1 1 d . . .
C10B C 0.5394(3) 0.21415(5) 0.6637(3) 0.0221(5) Uani 1 1 d . . .
C11B C 0.7328(3) 0.20694(5) 0.7834(3) 0.0244(5) Uani 1 1 d . . .
C12B C 0.7926(4) 0.20673(5) 0.9502(3) 0.0330(6) Uani 1 1 d . . .
H12B H 0.7147 0.2117 0.9961 0.040 Uiso 1 1 calc R . .
C13B C 0.9662(4) 0.19923(6) 1.0508(3) 0.0420(7) Uani 1 1 d . . .
H13B H 1.0056 0.1992 1.1650 0.050 Uiso 1 1 calc R . .
C14B C 1.0818(4) 0.19189(6) 0.9876(4) 0.0406(7) Uani 1 1 d . . .
H14B H 1.2002 0.1869 1.0574 0.049 Uiso 1 1 calc R . .
C15B C 1.0238(4) 0.19192(7) 0.8219(4) 0.0440(7) Uani 1 1 d . . .
H15B H 1.1022 0.1868 0.7768 0.053 Uiso 1 1 calc R . .
C16B C 0.8514(4) 0.19941(6) 0.7213(3) 0.0369(6) Uani 1 1 d . . .
H16B H 0.8130 0.1994 0.6072 0.044 Uiso 1 1 calc R . .
C21B C 0.4229(4) 0.18833(5) 0.6093(3) 0.0266(5) Uani 1 1 d . . .
C22B C 0.2395(4) 0.19143(6) 0.5298(3) 0.0359(6) Uani 1 1 d . . .
H22B H 0.1897 0.2091 0.5136 0.043 Uiso 1 1 calc R . .
C23B C 0.1280(5) 0.16901(8) 0.4736(4) 0.0464(8) Uani 1 1 d . . .
H23B H 0.0032 0.1715 0.4197 0.056 Uiso 1 1 calc R . .
C24B C 0.1998(5) 0.14312(7) 0.4966(4) 0.0497(9) Uani 1 1 d . . .
H24B H 0.1245 0.1277 0.4583 0.060 Uiso 1 1 calc R . .
C25B C 0.3805(5) 0.13989(6) 0.5753(4) 0.0441(8) Uani 1 1 d . . .
H25B H 0.4300 0.1222 0.5908 0.053 Uiso 1 1 calc R . .
C26B C 0.4921(4) 0.16230(5) 0.6325(3) 0.0332(6) Uani 1 1 d . . .
H26B H 0.6167 0.1597 0.6880 0.040 Uiso 1 1 calc R . .
C31B C 0.5456(3) 0.22884(5) 0.5177(3) 0.0217(5) Uani 1 1 d . . .
C32B C 0.6474(3) 0.25241(5) 0.5430(3) 0.0260(5) Uani 1 1 d . . .
H32B H 0.7043 0.2599 0.6488 0.031 Uiso 1 1 calc R . .
C33B C 0.6666(4) 0.26501(6) 0.4157(3) 0.0313(6) Uani 1 1 d . . .
H33B H 0.7337 0.2813 0.4345 0.038 Uiso 1 1 calc R . .
C34B C 0.5881(4) 0.25392(6) 0.2617(3) 0.0342(6) Uani 1 1 d . . .
H34B H 0.6046 0.2622 0.1756 0.041 Uiso 1 1 calc R . .
C35B C 0.4852(4) 0.23065(6) 0.2330(3) 0.0309(6) Uani 1 1 d . . .
H35B H 0.4296 0.2231 0.1271 0.037 Uiso 1 1 calc R . .
C36B C 0.4643(3) 0.21846(5) 0.3606(3) 0.0260(5) Uani 1 1 d . . .
H36B H 0.3928 0.2027 0.3401 0.031 Uiso 1 1 calc R . .
N2B N 0.4892(3) 0.31561(4) 0.8897(2) 0.0249(4) Uani 1 1 d . . .
H2B H 0.4973 0.3137 0.9882 0.030 Uiso 1 1 calc R . .
C2B C 0.6200(3) 0.32892(5) 0.8721(3) 0.0205(5) Uani 1 1 d . . .
O2B O 0.6278(3) 0.33033(4) 0.7435(2) 0.0328(4) Uani 1 1 d . . .
C20B C 0.7670(3) 0.34121(5) 1.0329(3) 0.0196(5) Uani 1 1 d . . .
C41B C 0.9150(3) 0.31951(5) 1.1057(3) 0.0214(5) Uani 1 1 d . . .
C42B C 0.8804(4) 0.29203(5) 1.0818(3) 0.0284(5) Uani 1 1 d . . .
H42B H 0.7639 0.2861 1.0126 0.034 Uiso 1 1 calc R . .
C43B C 1.0141(4) 0.27287(6) 1.1581(4) 0.0364(6) Uani 1 1 d . . .
H43B H 0.9876 0.2541 1.1413 0.044 Uiso 1 1 calc R . .
C44B C 1.1841(4) 0.28113(6) 1.2573(4) 0.0351(6) Uani 1 1 d . . .
H44B H 1.2751 0.2681 1.3085 0.042 Uiso 1 1 calc R . .
C45B C 1.2211(4) 0.30850(6) 1.2818(3) 0.0340(6) Uani 1 1 d . . .
H45B H 1.3381 0.3143 1.3508 0.041 Uiso 1 1 calc R . .
C46B C 1.0878(3) 0.32765(5) 1.2059(3) 0.0272(5) Uani 1 1 d . . .
H46B H 1.1151 0.3464 1.2226 0.033 Uiso 1 1 calc R . .
C51B C 0.6887(3) 0.34765(5) 1.1531(3) 0.0200(5) Uani 1 1 d . . .
C52B C 0.5343(3) 0.36346(5) 1.1015(3) 0.0235(5) Uani 1 1 d . . .
H52B H 0.4802 0.3700 0.9932 0.028 Uiso 1 1 calc R . .
C53B C 0.4597(4) 0.36969(5) 1.2053(3) 0.0284(5) Uani 1 1 d . . .
H53B H 0.3538 0.3801 1.1675 0.034 Uiso 1 1 calc R . .
C54B C 0.5394(4) 0.36072(5) 1.3655(3) 0.0311(6) Uani 1 1 d . . .
H54B H 0.4893 0.3651 1.4377 0.037 Uiso 1 1 calc R . .
C55B C 0.6914(4) 0.34542(6) 1.4180(3) 0.0305(6) Uani 1 1 d . . .
H55B H 0.7467 0.3393 1.5273 0.037 Uiso 1 1 calc R . .
C56B C 0.7653(3) 0.33873(5) 1.3133(3) 0.0247(5) Uani 1 1 d . . .
H56B H 0.8694 0.3279 1.3515 0.030 Uiso 1 1 calc R . .
C61B C 0.8446(3) 0.36705(5) 0.9930(3) 0.0204(5) Uani 1 1 d . . .
C62B C 0.9233(3) 0.36530(5) 0.8865(3) 0.0269(5) Uani 1 1 d . . .
H62B H 0.9238 0.3484 0.8369 0.032 Uiso 1 1 calc R . .
C63B C 1.0007(4) 0.38778(6) 0.8517(3) 0.0309(6) Uani 1 1 d . . .
H63B H 1.0526 0.3861 0.7782 0.037 Uiso 1 1 calc R . .
C64B C 1.0029(3) 0.41266(5) 0.9236(3) 0.0300(6) Uani 1 1 d . . .
H64B H 1.0547 0.4281 0.8991 0.036 Uiso 1 1 calc R . .
C65B C 0.9287(4) 0.41455(5) 1.0313(3) 0.0302(6) Uani 1 1 d . . .
H65B H 0.9315 0.4314 1.0830 0.036 Uiso 1 1 calc R . .
C66B C 0.8492(3) 0.39201(5) 1.0654(3) 0.0243(5) Uani 1 1 d . . .
H66B H 0.7976 0.3938 1.1391 0.029 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C3A N1A 1.466(3) . ?
C3A C4A 1.533(3) . ?
C3A C7A 1.566(3) . ?
C3A H3A 1.0000 . ?
C4A C5A 1.517(4) . ?
C4A H4A1 0.9900 . ?
C4A H4A2 0.9900 . ?
C5A C6A 1.522(4) . ?
C5A H5A1 0.9900 . ?
C5A H5A2 0.9900 . ?
C6A C7A 1.531(4) . ?
C6A H6A1 0.9900 . ?
C6A H6A2 0.9900 . ?
C7A N2A 1.457(3) . ?
C7A H7A 1.0000 . ?
N1A C1A 1.347(3) . ?
N1A H1A 0.8800 . ?
C1A O1A 1.221(3) . ?
C1A C10A 1.569(3) . ?
C10A C21A 1.542(3) . ?
C10A C31A 1.545(3) . ?
C10A C11A 1.551(3) . ?
C11A C12A 1.385(3) . ?
C11A C16A 1.399(3) . ?
C12A C13A 1.394(4) . ?
C12A H12A 0.9500 . ?
C13A C14A 1.380(4) . ?
C13A H13A 0.9500 . ?
C14A C15A 1.384(4) . ?
C14A H14A 0.9500 . ?
C15A C16A 1.388(4) . ?
C15A H15A 0.9500 . ?
C16A H16A 0.9500 . ?
C21A C26A 1.390(3) . ?
C21A C22A 1.401(3) . ?
C22A C23A 1.381(4) . ?
C22A H22A 0.9500 . ?
C23A C24A 1.395(4) . ?
C23A H23A 0.9500 . ?
C24A C25A 1.373(4) . ?
C24A H24A 0.9500 . ?
C25A C26A 1.398(4) . ?
C25A H25A 0.9500 . ?
C26A H26A 0.9500 . ?
C31A C36A 1.390(3) . ?
C31A C32A 1.395(4) . ?
C32A C33A 1.395(4) . ?
C32A H32A 0.9500 . ?
C33A C34A 1.387(4) . ?
C33A H33A 0.9500 . ?
C34A C35A 1.377(4) . ?
C34A H34A 0.9500 . ?
C35A C36A 1.399(4) . ?
C35A H35A 0.9500 . ?
C36A H36A 0.9500 . ?
N2A C2A 1.347(3) . ?
N2A H2A 0.8800 . ?
C2A O2A 1.220(3) . ?
C2A C20A 1.568(3) . ?
C20A C51A 1.535(3) . ?
C20A C61A 1.544(3) . ?
C20A C41A 1.545(3) . ?
C41A C42A 1.382(4) . ?
C41A C46A 1.406(4) . ?
C42A C43A 1.400(4) . ?
C42A H42A 0.9500 . ?
C43A C44A 1.380(4) . ?
C43A H43A 0.9500 . ?
C44A C45A 1.380(5) . ?
C44A H44A 0.9500 . ?
C45A C46A 1.386(4) . ?
C45A H45A 0.9500 . ?
C46A H46A 0.9500 . ?
C51A C56A 1.387(3) . ?
C51A C52A 1.402(4) . ?
C52A C53A 1.382(4) . ?
C52A H52A 0.9500 . ?
C53A C54A 1.378(4) . ?
C53A H53A 0.9500 . ?
C54A C55A 1.371(5) . ?
C54A H54A 0.9500 . ?
C55A C56A 1.392(4) . ?
C55A H55A 0.9500 . ?
C56A H56A 0.9500 . ?
C61A C66A 1.384(4) . ?
C61A C62A 1.396(4) . ?
C62A C63A 1.381(4) . ?
C62A H62A 0.9500 . ?
C63A C64A 1.386(5) . ?
C63A H63A 0.9500 . ?
C64A C65A 1.371(5) . ?
C64A H64A 0.9500 . ?
C65A C66A 1.399(4) . ?
C65A H65A 0.9500 . ?
C66A H66A 0.9500 . ?
C3B N1B 1.453(3) . ?
C3B C4B 1.525(4) . ?
C3B C7B 1.540(3) . ?
C3B H3B 1.0000 . ?
C4B C5B 1.529(4) . ?
C4B H4B1 0.9900 . ?
C4B H4B2 0.9900 . ?
C5B C6B 1.510(4) . ?
C5B H5B1 0.9900 . ?
C5B H5B2 0.9900 . ?
C6B C7B 1.540(4) . ?
C6B H6B1 0.9900 . ?
C6B H6B2 0.9900 . ?
C7B N2B 1.458(3) . ?
C7B H7B 1.0000 . ?
N1B C1B 1.349(3) . ?
N1B H1B 0.8800 . ?
C1B O1B 1.223(3) . ?
C1B C10B 1.562(3) . ?
C10B C31B 1.541(3) . ?
C10B C21B 1.547(3) . ?
C10B C11B 1.552(3) . ?
C11B C12B 1.385(4) . ?
C11B C16B 1.393(4) . ?
C12B C13B 1.391(4) . ?
C12B H12B 0.9500 . ?
C13B C14B 1.375(5) . ?
C13B H13B 0.9500 . ?
C14B C15B 1.377(5) . ?
C14B H14B 0.9500 . ?
C15B C16B 1.384(4) . ?
C15B H15B 0.9500 . ?
C16B H16B 0.9500 . ?
C21B C26B 1.385(4) . ?
C21B C22B 1.393(4) . ?
C22B C23B 1.393(4) . ?
C22B H22B 0.9500 . ?
C23B C24B 1.387(5) . ?
C23B H23B 0.9500 . ?
C24B C25B 1.374(5) . ?
C24B H24B 0.9500 . ?
C25B C26B 1.394(4) . ?
C25B H25B 0.9500 . ?
C26B H26B 0.9500 . ?
C31B C36B 1.394(3) . ?
C31B C32B 1.399(4) . ?
C32B C33B 1.391(3) . ?
C32B H32B 0.9500 . ?
C33B C34B 1.382(4) . ?
C33B H33B 0.9500 . ?
C34B C35B 1.389(4) . ?
C34B H34B 0.9500 . ?
C35B C36B 1.391(4) . ?
C35B H35B 0.9500 . ?
C36B H36B 0.9500 . ?
N2B C2B 1.346(3) . ?
N2B H2B 0.8800 . ?
C2B O2B 1.210(3) . ?
C2B C20B 1.573(3) . ?
C20B C51B 1.541(3) . ?
C20B C61B 1.544(3) . ?
C20B C41B 1.551(3) . ?
C41B C42B 1.382(4) . ?
C41B C46B 1.394(3) . ?
C42B C43B 1.398(4) . ?
C42B H42B 0.9500 . ?
C43B C44B 1.376(4) . ?
C43B H43B 0.9500 . ?
C44B C45B 1.380(4) . ?
C44B H44B 0.9500 . ?
C45B C46B 1.395(4) . ?
C45B H45B 0.9500 . ?
C46B H46B 0.9500 . ?
C51B C56B 1.392(3) . ?
C51B C52B 1.404(3) . ?
C52B C53B 1.381(3) . ?
C52B H52B 0.9500 . ?
C53B C54B 1.393(4) . ?
C53B H53B 0.9500 . ?
C54B C55B 1.374(4) . ?
C54B H54B 0.9500 . ?
C55B C56B 1.388(4) . ?
C55B H55B 0.9500 . ?
C56B H56B 0.9500 . ?
C61B C66B 1.390(3) . ?
C61B C62B 1.397(3) . ?
C62B C63B 1.389(4) . ?
C62B H62B 0.9500 . ?
C63B C64B 1.388(4) . ?
C63B H63B 0.9500 . ?
C64B C65B 1.380(4) . ?
C64B H64B 0.9500 . ?
C65B C66B 1.399(4) . ?
C65B H65B 0.9500 . ?
C66B H66B 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1A C3A C4A 111.6(2) . . ?
N1A C3A C7A 110.21(18) . . ?
C4A C3A C7A 104.5(2) . . ?
N1A C3A H3A 110.1 . . ?
C4A C3A H3A 110.1 . . ?
C7A C3A H3A 110.1 . . ?
C5A C4A C3A 104.4(2) . . ?
C5A C4A H4A1 110.9 . . ?
C3A C4A H4A1 110.9 . . ?
C5A C4A H4A2 110.9 . . ?
C3A C4A H4A2 110.9 . . ?
H4A1 C4A H4A2 108.9 . . ?
C4A C5A C6A 102.2(2) . . ?
C4A C5A H5A1 111.3 . . ?
C6A C5A H5A1 111.3 . . ?
C4A C5A H5A2 111.3 . . ?
C6A C5A H5A2 111.3 . . ?
H5A1 C5A H5A2 109.2 . . ?
C5A C6A C7A 104.2(2) . . ?
C5A C6A H6A1 110.9 . . ?
C7A C6A H6A1 110.9 . . ?
C5A C6A H6A2 110.9 . . ?
C7A C6A H6A2 110.9 . . ?
H6A1 C6A H6A2 108.9 . . ?
N2A C7A C6A 113.2(2) . . ?
N2A C7A C3A 112.5(2) . . ?
C6A C7A C3A 105.7(2) . . ?
N2A C7A H7A 108.4 . . ?
C6A C7A H7A 108.4 . . ?
C3A C7A H7A 108.4 . . ?
C1A N1A C3A 123.5(2) . . ?
C1A N1A H1A 118.2 . . ?
C3A N1A H1A 118.2 . . ?
O1A C1A N1A 122.4(2) . . ?
O1A C1A C10A 122.3(2) . . ?
N1A C1A C10A 115.12(19) . . ?
C21A C10A C31A 110.54(19) . . ?
C21A C10A C11A 110.65(18) . . ?
C31A C10A C11A 108.81(18) . . ?
C21A C10A C1A 110.26(18) . . ?
C31A C10A C1A 110.10(18) . . ?
C11A C10A C1A 106.39(18) . . ?
C12A C11A C16A 117.6(2) . . ?
C12A C11A C10A 122.5(2) . . ?
C16A C11A C10A 119.8(2) . . ?
C11A C12A C13A 121.5(2) . . ?
C11A C12A H12A 119.2 . . ?
C13A C12A H12A 119.2 . . ?
C14A C13A C12A 120.0(2) . . ?
C14A C13A H13A 120.0 . . ?
C12A C13A H13A 120.0 . . ?
C13A C14A C15A 119.4(2) . . ?
C13A C14A H14A 120.3 . . ?
C15A C14A H14A 120.3 . . ?
C14A C15A C16A 120.3(2) . . ?
C14A C15A H15A 119.9 . . ?
C16A C15A H15A 119.9 . . ?
C15A C16A C11A 121.1(2) . . ?
C15A C16A H16A 119.4 . . ?
C11A C16A H16A 119.4 . . ?
C26A C21A C22A 118.0(2) . . ?
C26A C21A C10A 122.3(2) . . ?
C22A C21A C10A 119.7(2) . . ?
C23A C22A C21A 121.4(2) . . ?
C23A C22A H22A 119.3 . . ?
C21A C22A H22A 119.3 . . ?
C22A C23A C24A 119.8(2) . . ?
C22A C23A H23A 120.1 . . ?
C24A C23A H23A 120.1 . . ?
C25A C24A C23A 119.7(2) . . ?
C25A C24A H24A 120.2 . . ?
C23A C24A H24A 120.2 . . ?
C24A C25A C26A 120.5(2) . . ?
C24A C25A H25A 119.7 . . ?
C26A C25A H25A 119.7 . . ?
C21A C26A C25A 120.6(2) . . ?
C21A C26A H26A 119.7 . . ?
C25A C26A H26A 119.7 . . ?
C36A C31A C32A 118.0(2) . . ?
C36A C31A C10A 122.4(2) . . ?
C32A C31A C10A 119.5(2) . . ?
C31A C32A C33A 121.2(3) . . ?
C31A C32A H32A 119.4 . . ?
C33A C32A H32A 119.4 . . ?
C34A C33A C32A 120.1(3) . . ?
C34A C33A H33A 119.9 . . ?
C32A C33A H33A 119.9 . . ?
C35A C34A C33A 119.1(2) . . ?
C35A C34A H34A 120.4 . . ?
C33A C34A H34A 120.4 . . ?
C34A C35A C36A 120.9(3) . . ?
C34A C35A H35A 119.6 . . ?
C36A C35A H35A 119.6 . . ?
C31A C36A C35A 120.6(2) . . ?
C31A C36A H36A 119.7 . . ?
C35A C36A H36A 119.7 . . ?
C2A N2A C7A 124.6(2) . . ?
C2A N2A H2A 117.7 . . ?
C7A N2A H2A 117.7 . . ?
O2A C2A N2A 122.8(2) . . ?
O2A C2A C20A 123.6(2) . . ?
N2A C2A C20A 113.65(19) . . ?
C51A C20A C61A 112.03(19) . . ?
C51A C20A C41A 113.38(19) . . ?
C61A C20A C41A 106.03(19) . . ?
C51A C20A C2A 106.16(19) . . ?
C61A C20A C2A 110.94(19) . . ?
C41A C20A C2A 108.31(19) . . ?
C42A C41A C46A 118.3(2) . . ?
C42A C41A C20A 123.2(2) . . ?
C46A C41A C20A 118.5(2) . . ?
C41A C42A C43A 120.5(2) . . ?
C41A C42A H42A 119.8 . . ?
C43A C42A H42A 119.8 . . ?
C44A C43A C42A 120.5(3) . . ?
C44A C43A H43A 119.7 . . ?
C42A C43A H43A 119.7 . . ?
C45A C44A C43A 119.5(3) . . ?
C45A C44A H44A 120.2 . . ?
C43A C44A H44A 120.2 . . ?
C44A C45A C46A 120.3(3) . . ?
C44A C45A H45A 119.8 . . ?
C46A C45A H45A 119.8 . . ?
C45A C46A C41A 120.8(3) . . ?
C45A C46A H46A 119.6 . . ?
C41A C46A H46A 119.6 . . ?
C56A C51A C52A 117.3(2) . . ?
C56A C51A C20A 125.0(2) . . ?
C52A C51A C20A 117.5(2) . . ?
C53A C52A C51A 121.4(2) . . ?
C53A C52A H52A 119.3 . . ?
C51A C52A H52A 119.3 . . ?
C54A C53A C52A 120.3(3) . . ?
C54A C53A H53A 119.9 . . ?
C52A C53A H53A 119.9 . . ?
C55A C54A C53A 119.3(3) . . ?
C55A C54A H54A 120.3 . . ?
C53A C54A H54A 120.3 . . ?
C54A C55A C56A 120.8(2) . . ?
C54A C55A H55A 119.6 . . ?
C56A C55A H55A 119.6 . . ?
C51A C56A C55A 120.9(3) . . ?
C51A C56A H56A 119.5 . . ?
C55A C56A H56A 119.5 . . ?
C66A C61A C62A 118.3(2) . . ?
C66A C61A C20A 122.6(2) . . ?
C62A C61A C20A 118.8(2) . . ?
C63A C62A C61A 121.0(3) . . ?
C63A C62A H62A 119.5 . . ?
C61A C62A H62A 119.5 . . ?
C62A C63A C64A 120.3(3) . . ?
C62A C63A H63A 119.9 . . ?
C64A C63A H63A 119.9 . . ?
C65A C64A C63A 119.3(3) . . ?
C65A C64A H64A 120.3 . . ?
C63A C64A H64A 120.3 . . ?
C64A C65A C66A 120.7(3) . . ?
C64A C65A H65A 119.7 . . ?
C66A C65A H65A 119.7 . . ?
C61A C66A C65A 120.4(3) . . ?
C61A C66A H66A 119.8 . . ?
C65A C66A H66A 119.8 . . ?
N1B C3B C4B 115.3(2) . . ?
N1B C3B C7B 111.96(19) . . ?
C4B C3B C7B 103.8(2) . . ?
N1B C3B H3B 108.5 . . ?
C4B C3B H3B 108.5 . . ?
C7B C3B H3B 108.5 . . ?
C3B C4B C5B 101.9(2) . . ?
C3B C4B H4B1 111.4 . . ?
C5B C4B H4B1 111.4 . . ?
C3B C4B H4B2 111.4 . . ?
C5B C4B H4B2 111.4 . . ?
H4B1 C4B H4B2 109.2 . . ?
C6B C5B C4B 103.2(2) . . ?
C6B C5B H5B1 111.1 . . ?
C4B C5B H5B1 111.1 . . ?
C6B C5B H5B2 111.1 . . ?
C4B C5B H5B2 111.1 . . ?
H5B1 C5B H5B2 109.1 . . ?
C5B C6B C7B 106.4(2) . . ?
C5B C6B H6B1 110.5 . . ?
C7B C6B H6B1 110.5 . . ?
C5B C6B H6B2 110.5 . . ?
C7B C6B H6B2 110.5 . . ?
H6B1 C6B H6B2 108.6 . . ?
N2B C7B C3B 112.4(2) . . ?
N2B C7B C6B 111.9(2) . . ?
C3B C7B C6B 105.2(2) . . ?
N2B C7B H7B 109.1 . . ?
C3B C7B H7B 109.1 . . ?
C6B C7B H7B 109.1 . . ?
C1B N1B C3B 120.7(2) . . ?
C1B N1B H1B 119.7 . . ?
C3B N1B H1B 119.7 . . ?
O1B C1B N1B 121.4(2) . . ?
O1B C1B C10B 120.2(2) . . ?
N1B C1B C10B 118.4(2) . . ?
C31B C10B C21B 111.19(18) . . ?
C31B C10B C11B 107.51(19) . . ?
C21B C10B C11B 111.0(2) . . ?
C31B C10B C1B 113.42(19) . . ?
C21B C10B C1B 103.92(19) . . ?
C11B C10B C1B 109.86(18) . . ?
C12B C11B C16B 117.9(2) . . ?
C12B C11B C10B 123.1(2) . . ?
C16B C11B C10B 118.9(2) . . ?
C11B C12B C13B 120.3(3) . . ?
C11B C12B H12B 119.8 . . ?
C13B C12B H12B 119.8 . . ?
C14B C13B C12B 121.0(3) . . ?
C14B C13B H13B 119.5 . . ?
C12B C13B H13B 119.5 . . ?
C13B C14B C15B 119.2(3) . . ?
C13B C14B H14B 120.4 . . ?
C15B C14B H14B 120.4 . . ?
C14B C15B C16B 120.0(3) . . ?
C14B C15B H15B 120.0 . . ?
C16B C15B H15B 120.0 . . ?
C15B C16B C11B 121.5(3) . . ?
C15B C16B H16B 119.3 . . ?
C11B C16B H16B 119.3 . . ?
C26B C21B C22B 118.3(3) . . ?
C26B C21B C10B 123.3(2) . . ?
C22B C21B C10B 118.4(2) . . ?
C23B C22B C21B 121.1(3) . . ?
C23B C22B H22B 119.5 . . ?
C21B C22B H22B 119.5 . . ?
C24B C23B C22B 119.8(3) . . ?
C24B C23B H23B 120.1 . . ?
C22B C23B H23B 120.1 . . ?
C25B C24B C23B 119.5(3) . . ?
C25B C24B H24B 120.3 . . ?
C23B C24B H24B 120.3 . . ?
C24B C25B C26B 120.8(3) . . ?
C24B C25B H25B 119.6 . . ?
C26B C25B H25B 119.6 . . ?
C21B C26B C25B 120.6(3) . . ?
C21B C26B H26B 119.7 . . ?
C25B C26B H26B 119.7 . . ?
C36B C31B C32B 117.6(2) . . ?
C36B C31B C10B 122.5(2) . . ?
C32B C31B C10B 119.7(2) . . ?
C33B C32B C31B 121.1(2) . . ?
C33B C32B H32B 119.4 . . ?
C31B C32B H32B 119.4 . . ?
C34B C33B C32B 120.1(2) . . ?
C34B C33B H33B 119.9 . . ?
C32B C33B H33B 119.9 . . ?
C33B C34B C35B 120.0(2) . . ?
C33B C34B H34B 120.0 . . ?
C35B C34B H34B 120.0 . . ?
C34B C35B C36B 119.5(2) . . ?
C34B C35B H35B 120.3 . . ?
C36B C35B H35B 120.3 . . ?
C35B C36B C31B 121.7(2) . . ?
C35B C36B H36B 119.2 . . ?
C31B C36B H36B 119.2 . . ?
C2B N2B C7B 123.6(2) . . ?
C2B N2B H2B 118.2 . . ?
C7B N2B H2B 118.2 . . ?
O2B C2B N2B 122.5(2) . . ?
O2B C2B C20B 122.5(2) . . ?
N2B C2B C20B 114.96(19) . . ?
C51B C20B C61B 110.70(18) . . ?
C51B C20B C41B 110.14(18) . . ?
C61B C20B C41B 109.29(18) . . ?
C51B C20B C2B 110.17(18) . . ?
C61B C20B C2B 109.55(18) . . ?
C41B C20B C2B 106.91(18) . . ?
C42B C41B C46B 118.2(2) . . ?
C42B C41B C20B 122.3(2) . . ?
C46B C41B C20B 119.4(2) . . ?
C41B C42B C43B 121.0(2) . . ?
C41B C42B H42B 119.5 . . ?
C43B C42B H42B 119.5 . . ?
C44B C43B C42B 120.3(3) . . ?
C44B C43B H43B 119.8 . . ?
C42B C43B H43B 119.8 . . ?
C43B C44B C45B 119.4(2) . . ?
C43B C44B H44B 120.3 . . ?
C45B C44B H44B 120.3 . . ?
C44B C45B C46B 120.3(3) . . ?
C44B C45B H45B 119.8 . . ?
C46B C45B H45B 119.8 . . ?
C41B C46B C45B 120.7(2) . . ?
C41B C46B H46B 119.7 . . ?
C45B C46B H46B 119.7 . . ?
C56B C51B C52B 117.7(2) . . ?
C56B C51B C20B 123.0(2) . . ?
C52B C51B C20B 119.4(2) . . ?
C53B C52B C51B 121.2(2) . . ?
C53B C52B H52B 119.4 . . ?
C51B C52B H52B 119.4 . . ?
C52B C53B C54B 120.1(2) . . ?
C52B C53B H53B 120.0 . . ?
C54B C53B H53B 120.0 . . ?
C55B C54B C53B 119.3(2) . . ?
C55B C54B H54B 120.4 . . ?
C53B C54B H54B 120.4 . . ?
C54B C55B C56B 120.8(2) . . ?
C54B C55B H55B 119.6 . . ?
C56B C55B H55B 119.6 . . ?
C55B C56B C51B 120.9(2) . . ?
C55B C56B H56B 119.6 . . ?
C51B C56B H56B 119.6 . . ?
C66B C61B C62B 117.7(2) . . ?
C66B C61B C20B 122.9(2) . . ?
C62B C61B C20B 119.3(2) . . ?
C63B C62B C61B 121.3(2) . . ?
C63B C62B H62B 119.3 . . ?
C61B C62B H62B 119.3 . . ?
C64B C63B C62B 120.5(2) . . ?
C64B C63B H63B 119.8 . . ?
C62B C63B H63B 119.8 . . ?
C65B C64B C63B 118.8(2) . . ?
C65B C64B H64B 120.6 . . ?
C63B C64B H64B 120.6 . . ?
C64B C65B C66B 120.8(2) . . ?
C64B C65B H65B 119.6 . . ?
C66B C65B H65B 119.6 . . ?
C61B C66B C65B 120.9(2) . . ?
C61B C66B H66B 119.6 . . ?
C65B C66B H66B 119.6 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1A C3A C4A C5A -91.9(2) . . . . ?
C7A C3A C4A C5A 27.2(2) . . . . ?
C3A C4A C5A C6A -42.6(2) . . . . ?
C4A C5A C6A C7A 41.2(3) . . . . ?
C5A C6A C7A N2A -147.8(2) . . . . ?
C5A C6A C7A C3A -24.2(3) . . . . ?
N1A C3A C7A N2A -117.7(2) . . . . ?
C4A C3A C7A N2A 122.2(2) . . . . ?
N1A C3A C7A C6A 118.3(2) . . . . ?
C4A C3A C7A C6A -1.8(2) . . . . ?
C4A C3A N1A C1A -120.1(2) . . . . ?
C7A C3A N1A C1A 124.2(2) . . . . ?
C3A N1A C1A O1A 1.4(4) . . . . ?
C3A N1A C1A C10A -174.2(2) . . . . ?
O1A C1A C10A C21A 156.1(2) . . . . ?
N1A C1A C10A C21A -28.3(3) . . . . ?
O1A C1A C10A C31A 33.9(3) . . . . ?
N1A C1A C10A C31A -150.6(2) . . . . ?
O1A C1A C10A C11A -83.9(3) . . . . ?
N1A C1A C10A C11A 91.7(2) . . . . ?
C21A C10A C11A C12A 93.4(3) . . . . ?
C31A C10A C11A C12A -145.0(2) . . . . ?
C1A C10A C11A C12A -26.4(3) . . . . ?
C21A C10A C11A C16A -83.7(3) . . . . ?
C31A C10A C11A C16A 37.9(3) . . . . ?
C1A C10A C11A C16A 156.5(2) . . . . ?
C16A C11A C12A C13A 1.1(4) . . . . ?
C10A C11A C12A C13A -176.0(2) . . . . ?
C11A C12A C13A C14A -0.9(4) . . . . ?
C12A C13A C14A C15A 1.0(4) . . . . ?
C13A C14A C15A C16A -1.3(4) . . . . ?
C14A C15A C16A C11A 1.6(4) . . . . ?
C12A C11A C16A C15A -1.5(4) . . . . ?
C10A C11A C16A C15A 175.7(2) . . . . ?
C31A C10A C21A C26A -107.2(2) . . . . ?
C11A C10A C21A C26A 13.4(3) . . . . ?
C1A C10A C21A C26A 130.8(2) . . . . ?
C31A C10A C21A C22A 71.2(3) . . . . ?
C11A C10A C21A C22A -168.2(2) . . . . ?
C1A C10A C21A C22A -50.8(3) . . . . ?
C26A C21A C22A C23A -1.2(4) . . . . ?
C10A C21A C22A C23A -179.6(2) . . . . ?
C21A C22A C23A C24A 1.4(4) . . . . ?
C22A C23A C24A C25A 0.3(4) . . . . ?
C23A C24A C25A C26A -2.2(4) . . . . ?
C22A C21A C26A C25A -0.7(3) . . . . ?
C10A C21A C26A C25A 177.7(2) . . . . ?
C24A C25A C26A C21A 2.4(4) . . . . ?
C21A C10A C31A C36A 4.5(3) . . . . ?
C11A C10A C31A C36A -117.2(2) . . . . ?
C1A C10A C31A C36A 126.6(2) . . . . ?
C21A C10A C31A C32A -179.7(2) . . . . ?
C11A C10A C31A C32A 58.6(3) . . . . ?
C1A C10A C31A C32A -57.6(3) . . . . ?
C36A C31A C32A C33A -2.0(3) . . . . ?
C10A C31A C32A C33A -178.0(2) . . . . ?
C31A C32A C33A C34A 1.3(4) . . . . ?
C32A C33A C34A C35A 0.5(4) . . . . ?
C33A C34A C35A C36A -1.5(4) . . . . ?
C32A C31A C36A C35A 1.0(3) . . . . ?
C10A C31A C36A C35A 176.9(2) . . . . ?
C34A C35A C36A C31A 0.8(4) . . . . ?
C6A C7A N2A C2A -128.7(3) . . . . ?
C3A C7A N2A C2A 111.6(3) . . . . ?
C7A N2A C2A O2A 4.4(4) . . . . ?
C7A N2A C2A C20A -173.6(2) . . . . ?
O2A C2A C20A C51A 138.6(2) . . . . ?
N2A C2A C20A C51A -43.5(3) . . . . ?
O2A C2A C20A C61A 16.6(3) . . . . ?
N2A C2A C20A C61A -165.4(2) . . . . ?
O2A C2A C20A C41A -99.4(3) . . . . ?
N2A C2A C20A C41A 78.6(2) . . . . ?
C51A C20A C41A C42A 115.4(2) . . . . ?
C61A C20A C41A C42A -121.2(2) . . . . ?
C2A C20A C41A C42A -2.1(3) . . . . ?
C51A C20A C41A C46A -66.1(3) . . . . ?
C61A C20A C41A C46A 57.2(3) . . . . ?
C2A C20A C41A C46A 176.3(2) . . . . ?
C46A C41A C42A C43A 2.5(4) . . . . ?
C20A C41A C42A C43A -179.1(2) . . . . ?
C41A C42A C43A C44A -0.1(4) . . . . ?
C42A C43A C44A C45A -1.8(4) . . . . ?
C43A C44A C45A C46A 1.1(5) . . . . ?
C44A C45A C46A C41A 1.4(5) . . . . ?
C42A C41A C46A C45A -3.2(4) . . . . ?
C20A C41A C46A C45A 178.3(2) . . . . ?
C61A C20A C51A C56A -118.1(3) . . . . ?
C41A C20A C51A C56A 1.9(3) . . . . ?
C2A C20A C51A C56A 120.6(2) . . . . ?
C61A C20A C51A C52A 67.2(3) . . . . ?
C41A C20A C51A C52A -172.8(2) . . . . ?
C2A C20A C51A C52A -54.0(3) . . . . ?
C56A C51A C52A C53A -0.7(4) . . . . ?
C20A C51A C52A C53A 174.4(2) . . . . ?
C51A C52A C53A C54A 0.9(4) . . . . ?
C52A C53A C54A C55A -0.5(4) . . . . ?
C53A C54A C55A C56A -0.2(4) . . . . ?
C52A C51A C56A C55A 0.0(4) . . . . ?
C20A C51A C56A C55A -174.7(2) . . . . ?
C54A C55A C56A C51A 0.5(4) . . . . ?
C51A C20A C61A C66A 11.2(3) . . . . ?
C41A C20A C61A C66A -113.0(3) . . . . ?
C2A C20A C61A C66A 129.6(2) . . . . ?
C51A C20A C61A C62A -174.8(2) . . . . ?
C41A C20A C61A C62A 61.1(3) . . . . ?
C2A C20A C61A C62A -56.3(3) . . . . ?
C66A C61A C62A C63A -2.1(4) . . . . ?
C20A C61A C62A C63A -176.4(2) . . . . ?
C61A C62A C63A C64A 0.5(4) . . . . ?
C62A C63A C64A C65A 1.6(5) . . . . ?
C63A C64A C65A C66A -1.9(5) . . . . ?
C62A C61A C66A C65A 1.7(4) . . . . ?
C20A C61A C66A C65A 175.8(2) . . . . ?
C64A C65A C66A C61A 0.3(4) . . . . ?
N1B C3B C4B C5B -163.6(2) . . . . ?
C7B C3B C4B C5B -40.8(3) . . . . ?
C3B C4B C5B C6B 43.4(3) . . . . ?
C4B C5B C6B C7B -29.3(3) . . . . ?
N1B C3B C7B N2B -90.2(2) . . . . ?
C4B C3B C7B N2B 144.9(2) . . . . ?
N1B C3B C7B C6B 147.8(2) . . . . ?
C4B C3B C7B C6B 22.8(3) . . . . ?
C5B C6B C7B N2B -118.3(3) . . . . ?
C5B C6B C7B C3B 4.1(3) . . . . ?
C4B C3B N1B C1B -83.1(3) . . . . ?
C7B C3B N1B C1B 158.6(2) . . . . ?
C3B N1B C1B O1B -3.3(4) . . . . ?
C3B N1B C1B C10B 176.0(2) . . . . ?
O1B C1B C10B C31B 173.8(2) . . . . ?
N1B C1B C10B C31B -5.5(3) . . . . ?
O1B C1B C10B C21B 52.9(3) . . . . ?
N1B C1B C10B C21B -126.4(2) . . . . ?
O1B C1B C10B C11B -65.9(3) . . . . ?
N1B C1B C10B C11B 114.8(2) . . . . ?
C31B C10B C11B C12B 146.1(2) . . . . ?
C21B C10B C11B C12B -92.1(3) . . . . ?
C1B C10B C11B C12B 22.3(3) . . . . ?
C31B C10B C11B C16B -36.1(3) . . . . ?
C21B C10B C11B C16B 85.6(3) . . . . ?
C1B C10B C11B C16B -160.0(2) . . . . ?
C16B C11B C12B C13B 0.2(4) . . . . ?
C10B C11B C12B C13B 177.9(2) . . . . ?
C11B C12B C13B C14B 0.0(4) . . . . ?
C12B C13B C14B C15B -0.2(5) . . . . ?
C13B C14B C15B C16B 0.3(5) . . . . ?
C14B C15B C16B C11B -0.2(5) . . . . ?
C12B C11B C16B C15B 0.0(4) . . . . ?
C10B C11B C16B C15B -177.9(3) . . . . ?
C31B C10B C21B C26B 104.9(3) . . . . ?
C11B C10B C21B C26B -14.7(3) . . . . ?
C1B C10B C21B C26B -132.7(2) . . . . ?
C31B C10B C21B C22B -73.7(3) . . . . ?
C11B C10B C21B C22B 166.7(2) . . . . ?
C1B C10B C21B C22B 48.7(3) . . . . ?
C26B C21B C22B C23B -0.6(4) . . . . ?
C10B C21B C22B C23B 178.1(2) . . . . ?
C21B C22B C23B C24B 0.0(4) . . . . ?
C22B C23B C24B C25B 0.2(4) . . . . ?
C23B C24B C25B C26B 0.3(4) . . . . ?
C22B C21B C26B C25B 1.0(3) . . . . ?
C10B C21B C26B C25B -177.5(2) . . . . ?
C24B C25B C26B C21B -0.9(4) . . . . ?
C21B C10B C31B C36B -3.9(3) . . . . ?
C11B C10B C31B C36B 117.8(2) . . . . ?
C1B C10B C31B C36B -120.6(2) . . . . ?
C21B C10B C31B C32B -178.7(2) . . . . ?
C11B C10B C31B C32B -57.1(3) . . . . ?
C1B C10B C31B C32B 64.6(3) . . . . ?
C36B C31B C32B C33B 0.0(4) . . . . ?
C10B C31B C32B C33B 175.1(2) . . . . ?
C31B C32B C33B C34B -1.6(4) . . . . ?
C32B C33B C34B C35B 2.1(4) . . . . ?
C33B C34B C35B C36B -1.0(4) . . . . ?
C34B C35B C36B C31B -0.6(4) . . . . ?
C32B C31B C36B C35B 1.1(4) . . . . ?
C10B C31B C36B C35B -173.8(2) . . . . ?
C3B C7B N2B C2B 123.6(2) . . . . ?
C6B C7B N2B C2B -118.2(3) . . . . ?
C7B N2B C2B O2B -6.9(4) . . . . ?
C7B N2B C2B C20B 176.1(2) . . . . ?
O2B C2B C20B C51B 155.3(2) . . . . ?
N2B C2B C20B C51B -27.7(3) . . . . ?
O2B C2B C20B C61B 33.3(3) . . . . ?
N2B C2B C20B C61B -149.7(2) . . . . ?
O2B C2B C20B C41B -85.0(3) . . . . ?
N2B C2B C20B C41B 92.0(2) . . . . ?
C51B C20B C41B C42B 90.4(3) . . . . ?
C61B C20B C41B C42B -147.8(2) . . . . ?
C2B C20B C41B C42B -29.3(3) . . . . ?
C51B C20B C41B C46B -86.1(3) . . . . ?
C61B C20B C41B C46B 35.7(3) . . . . ?
C2B C20B C41B C46B 154.2(2) . . . . ?
C46B C41B C42B C43B 1.0(4) . . . . ?
C20B C41B C42B C43B -175.5(2) . . . . ?
C41B C42B C43B C44B -0.7(4) . . . . ?
C42B C43B C44B C45B 0.4(4) . . . . ?
C43B C44B C45B C46B -0.4(4) . . . . ?
C42B C41B C46B C45B -1.0(4) . . . . ?
C20B C41B C46B C45B 175.6(2) . . . . ?
C44B C45B C46B C41B 0.7(4) . . . . ?
C61B C20B C51B C56B -110.1(2) . . . . ?
C41B C20B C51B C56B 10.9(3) . . . . ?
C2B C20B C51B C56B 128.6(2) . . . . ?
C61B C20B C51B C52B 69.2(3) . . . . ?
C41B C20B C51B C52B -169.8(2) . . . . ?
C2B C20B C51B C52B -52.1(3) . . . . ?
C56B C51B C52B C53B -0.8(3) . . . . ?
C20B C51B C52B C53B 180.0(2) . . . . ?
C51B C52B C53B C54B 1.3(4) . . . . ?
C52B C53B C54B C55B -0.7(4) . . . . ?
C53B C54B C55B C56B -0.4(4) . . . . ?
C54B C55B C56B C51B 0.9(4) . . . . ?
C52B C51B C56B C55B -0.3(4) . . . . ?
C20B C51B C56B C55B 178.9(2) . . . . ?
C51B C20B C61B C66B 3.3(3) . . . . ?
C41B C20B C61B C66B -118.2(2) . . . . ?
C2B C20B C61B C66B 125.0(2) . . . . ?
C51B C20B C61B C62B 179.5(2) . . . . ?
C41B C20B C61B C62B 58.0(3) . . . . ?
C2B C20B C61B C62B -58.8(3) . . . . ?
C66B C61B C62B C63B -1.1(4) . . . . ?
C20B C61B C62B C63B -177.5(2) . . . . ?
C61B C62B C63B C64B 0.5(4) . . . . ?
C62B C63B C64B C65B 0.7(4) . . . . ?
C63B C64B C65B C66B -1.3(4) . . . . ?
C62B C61B C66B C65B 0.5(4) . . . . ?
C20B C61B C66B C65B 176.8(2) . . . . ?
C64B C65B C66B C61B 0.7(4) . . . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        66.59
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.172
_refine_diff_density_min         -0.211
_refine_diff_density_rms         0.041
####################################################################### 
# 
# 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_4a
_database_code_depnum_ccdc_archive 'CCDC 1414749'

_audit_update_record             
;
2015-07-23 deposited with the CCDC.
2015-09-25 downloaded from the CCDC.
;


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C46 H42 N2 O2, C H2 Cl2'
_chemical_formula_sum            'C47 H44 Cl2 N2 O2'
_chemical_formula_weight         739.74

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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P21
_symmetry_space_group_name_Hall  'P 2yb'

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

_cell_length_a                   9.0299(2)
_cell_length_b                   10.5552(2)
_cell_length_c                   20.7459(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 94.859(2)
_cell_angle_gamma                90.00
_cell_volume                     1970.24(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    130(2)
_cell_measurement_reflns_used    18235
_cell_measurement_theta_min      4.1849
_cell_measurement_theta_max      76.2945

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.247
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             780
_exptl_absorpt_coefficient_mu    1.796
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.79067
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro (Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm, Agilent Technologies 2013)
;

_exptl_special_details           ?

_diffrn_ambient_temperature      130(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.5357
_diffrn_standards_number         2
_diffrn_standards_interval_count 50
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        0
_diffrn_reflns_number            20573
_diffrn_reflns_av_R_equivalents  0.0129
_diffrn_reflns_av_sigmaI/netI    0.0129
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         4.70
_diffrn_reflns_theta_max         66.57
_reflns_number_total             6844
_reflns_number_gt                6790
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies (2013)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies (2013)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies (2013)
;
_computing_structure_solution    'SHELXS-86 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    
;
Mercury (Bruno, et al. 2002)
;
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'


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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0690P)²+0.5716P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_chemical_absolute_configuration rmad
_refine_ls_abs_structure_Flack   0.017(12)
_refine_ls_number_reflns         6844
_refine_ls_number_parameters     478
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0366
_refine_ls_R_factor_gt           0.0364
_refine_ls_wR_factor_ref         0.1073
_refine_ls_wR_factor_gt          0.1070
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_restrained_S_all      1.053
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C3 C 0.4640(2) 0.55612(19) 0.84474(9) 0.0302(4) Uani 1 1 d . . .
H3 H 0.3645 0.5197 0.8521 0.036 Uiso 1 1 calc R . .
C1S C 0.0769(3) 0.4038(3) 0.86228(12) 0.0471(6) Uani 1 1 d . . .
H1S1 H 0.1263 0.4126 0.8217 0.056 Uiso 1 1 calc R . .
H1S2 H -0.0176 0.3576 0.8522 0.056 Uiso 1 1 calc R . .
C8 C 0.5847(2) 0.4593(2) 0.86623(10) 0.0349(4) Uani 1 1 d . . .
H8 H 0.6816 0.4908 0.8524 0.042 Uiso 1 1 calc R . .
C7 C 0.6012(4) 0.4411(3) 0.93875(13) 0.0591(8) Uani 1 1 d . . .
H7B H 0.5096 0.4017 0.9526 0.071 Uiso 1 1 calc R . .
H7A H 0.6848 0.3823 0.9502 0.071 Uiso 1 1 calc R . .
C6 C 0.6294(4) 0.5639(4) 0.97483(13) 0.0706(9) Uani 1 1 d U . .
H6B H 0.6369 0.5479 1.0220 0.085 Uiso 1 1 calc R . .
H6A H 0.7243 0.6014 0.9635 0.085 Uiso 1 1 calc R . .
C5 C 0.5045(4) 0.6533(3) 0.95704(14) 0.0721(9) Uani 1 1 d U . .
H5A H 0.5234 0.7342 0.9804 0.087 Uiso 1 1 calc R . .
H5B H 0.4111 0.6171 0.9708 0.087 Uiso 1 1 calc R . .
C4 C 0.4860(3) 0.6796(2) 0.88333(13) 0.0485(6) Uani 1 1 d . . .
H4B H 0.3991 0.7356 0.8733 0.058 Uiso 1 1 calc R . .
H4A H 0.5753 0.7240 0.8703 0.058 Uiso 1 1 calc R . .
C1 C 0.3685(2) 0.54236(18) 0.72938(9) 0.0273(4) Uani 1 1 d . . .
C2 C 0.6496(2) 0.26935(19) 0.80616(9) 0.0291(4) Uani 1 1 d . . .
C10 C 0.4047(2) 0.57235(18) 0.65807(9) 0.0268(4) Uani 1 1 d . . .
C21 C 0.5741(2) 0.59191(19) 0.65717(9) 0.0285(4) Uani 1 1 d . . .
C26 C 0.6354(2) 0.7088(2) 0.64324(10) 0.0315(4) Uani 1 1 d . . .
H26 H 0.5719 0.7771 0.6295 0.038 Uiso 1 1 calc R . .
C25 C 0.7883(2) 0.7265(2) 0.64912(12) 0.0403(5) Uani 1 1 d . . .
H25 H 0.8282 0.8066 0.6389 0.048 Uiso 1 1 calc R . .
C24 C 0.8826(2) 0.6298(2) 0.66948(13) 0.0452(5) Uani 1 1 d . . .
H24 H 0.9870 0.6433 0.6744 0.054 Uiso 1 1 calc R . .
C23 C 0.8237(2) 0.5117(2) 0.68284(13) 0.0448(6) Uani 1 1 d . . .
H23 H 0.8880 0.4436 0.6961 0.054 Uiso 1 1 calc R . .
C22 C 0.6713(2) 0.4939(2) 0.67669(11) 0.0368(5) Uani 1 1 d . . .
H22 H 0.6320 0.4131 0.6860 0.044 Uiso 1 1 calc R . .
C31 C 0.3448(2) 0.46272(19) 0.61335(9) 0.0292(4) Uani 1 1 d . . .
C36 C 0.4332(3) 0.3937(2) 0.57435(11) 0.0382(5) Uani 1 1 d . . .
H36 H 0.5368 0.4103 0.5759 0.046 Uiso 1 1 calc R . .
C35 C 0.3708(3) 0.3005(2) 0.53308(12) 0.0487(6) Uani 1 1 d . . .
H35 H 0.4332 0.2531 0.5074 0.058 Uiso 1 1 calc R . .
C34 C 0.2214(3) 0.2758(2) 0.52861(11) 0.0456(6) Uani 1 1 d . . .
H34 H 0.1800 0.2125 0.4999 0.055 Uiso 1 1 calc R . .
C33 C 0.1320(3) 0.3449(2) 0.56666(11) 0.0434(5) Uani 1 1 d . . .
H33 H 0.0282 0.3287 0.5644 0.052 Uiso 1 1 calc R . .
C32 C 0.1929(2) 0.4372(2) 0.60789(10) 0.0385(5) Uani 1 1 d . . .
H32 H 0.1296 0.4845 0.6332 0.046 Uiso 1 1 calc R . .
C11 C 0.3188(2) 0.69336(19) 0.63611(9) 0.0277(4) Uani 1 1 d . . .
C16 C 0.3059(2) 0.7231(2) 0.57022(10) 0.0328(4) Uani 1 1 d . . .
H16 H 0.3488 0.6681 0.5407 0.039 Uiso 1 1 calc R . .
C15 C 0.2324(2) 0.8303(2) 0.54708(10) 0.0382(5) Uani 1 1 d . . .
H15 H 0.2261 0.8489 0.5021 0.046 Uiso 1 1 calc R . .
C14 C 0.1675(2) 0.9112(2) 0.58928(12) 0.0406(5) Uani 1 1 d . . .
H14 H 0.1157 0.9847 0.5734 0.049 Uiso 1 1 calc R . .
C13 C 0.1791(2) 0.8837(2) 0.65454(11) 0.0384(5) Uani 1 1 d . . .
H13 H 0.1350 0.9385 0.6837 0.046 Uiso 1 1 calc R . .
C12 C 0.2551(2) 0.7761(2) 0.67793(10) 0.0314(4) Uani 1 1 d . . .
H12 H 0.2634 0.7591 0.7231 0.038 Uiso 1 1 calc R . .
C20 C 0.6015(2) 0.13463(18) 0.77949(9) 0.0272(4) Uani 1 1 d . . .
C61 C 0.4347(2) 0.11228(18) 0.78516(9) 0.0272(4) Uani 1 1 d . . .
C66 C 0.3827(2) 0.02048(19) 0.82634(10) 0.0313(4) Uani 1 1 d . . .
H66 H 0.4515 -0.0327 0.8507 0.038 Uiso 1 1 calc R . .
C65 C 0.2310(2) 0.0066(2) 0.83189(11) 0.0364(5) Uani 1 1 d . . .
H65 H 0.1973 -0.0565 0.8599 0.044 Uiso 1 1 calc R . .
C64 C 0.1290(2) 0.0830(2) 0.79737(11) 0.0378(5) Uani 1 1 d . . .
H64 H 0.0258 0.0736 0.8019 0.045 Uiso 1 1 calc R . .
C63 C 0.1787(2) 0.1740(2) 0.75596(11) 0.0348(4) Uani 1 1 d . . .
H63 H 0.1092 0.2268 0.7318 0.042 Uiso 1 1 calc R . .
C62 C 0.3295(2) 0.18806(19) 0.74983(10) 0.0312(4) Uani 1 1 d . . .
H62 H 0.3622 0.2503 0.7211 0.037 Uiso 1 1 calc R . .
C51 C 0.6405(2) 0.12127(18) 0.70834(10) 0.0284(4) Uani 1 1 d . . .
C56 C 0.5439(2) 0.0644(2) 0.66073(10) 0.0331(4) Uani 1 1 d . . .
H56 H 0.4456 0.0439 0.6702 0.040 Uiso 1 1 calc R . .
C55 C 0.5884(2) 0.0374(2) 0.60014(10) 0.0382(5) Uani 1 1 d . . .
H55 H 0.5203 -0.0009 0.5686 0.046 Uiso 1 1 calc R . .
C54 C 0.7306(3) 0.0652(2) 0.58488(11) 0.0390(5) Uani 1 1 d . . .
H54 H 0.7616 0.0449 0.5435 0.047 Uiso 1 1 calc R . .
C53 C 0.8272(3) 0.1235(2) 0.63118(12) 0.0408(5) Uani 1 1 d . . .
H53 H 0.9248 0.1449 0.6211 0.049 Uiso 1 1 calc R . .
C52 C 0.7833(2) 0.1508(2) 0.69190(11) 0.0354(4) Uani 1 1 d . . .
H52 H 0.8515 0.1904 0.7230 0.043 Uiso 1 1 calc R . .
C41 C 0.6977(2) 0.0395(2) 0.82119(10) 0.0319(4) Uani 1 1 d . . .
C46 C 0.7442(2) -0.0735(2) 0.79484(11) 0.0374(5) Uani 1 1 d . . .
H46 H 0.7168 -0.0925 0.7507 0.045 Uiso 1 1 calc R . .
C45 C 0.8309(3) -0.1593(2) 0.83287(13) 0.0450(5) Uani 1 1 d . . .
H45 H 0.8627 -0.2360 0.8144 0.054 Uiso 1 1 calc R . .
C44 C 0.8707(3) -0.1330(3) 0.89733(13) 0.0503(6) Uani 1 1 d . . .
H44 H 0.9302 -0.1910 0.9232 0.060 Uiso 1 1 calc R . .
C43 C 0.8235(3) -0.0224(3) 0.92369(13) 0.0564(7) Uani 1 1 d . . .
H43 H 0.8499 -0.0043 0.9680 0.068 Uiso 1 1 calc R . .
C42 C 0.7376(3) 0.0631(3) 0.88604(11) 0.0468(5) Uani 1 1 d . . .
H42 H 0.7055 0.1392 0.9050 0.056 Uiso 1 1 calc R . .
N1 N 0.46907(18) 0.58255(19) 0.77621(8) 0.0356(4) Uani 1 1 d . . .
H1 H 0.5437 0.6284 0.7646 0.043 Uiso 1 1 calc R . .
N2 N 0.55039(19) 0.33852(17) 0.83369(10) 0.0388(4) Uani 1 1 d . . .
H2 H 0.4585 0.3103 0.8324 0.047 Uiso 1 1 calc R . .
O1 O 0.25446(18) 0.48967(16) 0.74123(7) 0.0427(4) Uani 1 1 d . . .
O2 O 0.77727(17) 0.30486(18) 0.80408(8) 0.0493(4) Uani 1 1 d . . .
Cl1 Cl 0.19365(8) 0.31548(6) 0.91965(3) 0.05549(17) Uani 1 1 d . . .
Cl2 Cl 0.03948(11) 0.55455(9) 0.89248(4) 0.0812(3) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C3 N1 1.453(2) . ?
C3 C8 1.533(3) . ?
C3 C4 1.534(3) . ?
C3 H3 1.0000 . ?
C1S Cl2 1.753(3) . ?
C1S Cl1 1.784(3) . ?
C1S H1S1 0.9900 . ?
C1S H1S2 0.9900 . ?
C8 N2 1.464(3) . ?
C8 C7 1.511(3) . ?
C8 H8 1.0000 . ?
C7 C6 1.507(4) . ?
C7 H7B 0.9900 . ?
C7 H7A 0.9900 . ?
C6 C5 1.493(5) . ?
C6 H6B 0.9900 . ?
C6 H6A 0.9900 . ?
C5 C4 1.549(4) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C4 H4B 0.9900 . ?
C4 H4A 0.9900 . ?
C1 O1 1.214(2) . ?
C1 N1 1.341(3) . ?
C1 C10 1.574(2) . ?
C2 O2 1.217(2) . ?
C2 N2 1.322(3) . ?
C2 C20 1.573(3) . ?
C10 C11 1.543(3) . ?
C10 C21 1.545(2) . ?
C10 C31 1.552(3) . ?
C21 C26 1.392(3) . ?
C21 C22 1.395(3) . ?
C26 C25 1.389(3) . ?
C26 H26 0.9500 . ?
C25 C24 1.373(3) . ?
C25 H25 0.9500 . ?
C24 C23 1.392(4) . ?
C24 H24 0.9500 . ?
C23 C22 1.384(3) . ?
C23 H23 0.9500 . ?
C22 H22 0.9500 . ?
C31 C36 1.390(3) . ?
C31 C32 1.393(3) . ?
C36 C35 1.391(3) . ?
C36 H36 0.9500 . ?
C35 C34 1.369(4) . ?
C35 H35 0.9500 . ?
C34 C33 1.384(4) . ?
C34 H34 0.9500 . ?
C33 C32 1.380(3) . ?
C33 H33 0.9500 . ?
C32 H32 0.9500 . ?
C11 C12 1.390(3) . ?
C11 C16 1.398(3) . ?
C16 C15 1.378(3) . ?
C16 H16 0.9500 . ?
C15 C14 1.388(3) . ?
C15 H15 0.9500 . ?
C14 C13 1.380(3) . ?
C14 H14 0.9500 . ?
C13 C12 1.392(3) . ?
C13 H13 0.9500 . ?
C12 H12 0.9500 . ?
C20 C61 1.539(2) . ?
C20 C41 1.544(3) . ?
C20 C51 1.552(3) . ?
C61 C66 1.399(3) . ?
C61 C62 1.400(3) . ?
C66 C65 1.392(3) . ?
C66 H66 0.9500 . ?
C65 C64 1.379(3) . ?
C65 H65 0.9500 . ?
C64 C63 1.388(3) . ?
C64 H64 0.9500 . ?
C63 C62 1.386(3) . ?
C63 H63 0.9500 . ?
C62 H62 0.9500 . ?
C51 C56 1.397(3) . ?
C51 C52 1.397(3) . ?
C56 C55 1.382(3) . ?
C56 H56 0.9500 . ?
C55 C54 1.380(3) . ?
C55 H55 0.9500 . ?
C54 C53 1.386(4) . ?
C54 H54 0.9500 . ?
C53 C52 1.383(3) . ?
C53 H53 0.9500 . ?
C52 H52 0.9500 . ?
C41 C42 1.386(3) . ?
C41 C46 1.392(3) . ?
C46 C45 1.397(3) . ?
C46 H46 0.9500 . ?
C45 C44 1.383(4) . ?
C45 H45 0.9500 . ?
C44 C43 1.372(4) . ?
C44 H44 0.9500 . ?
C43 C42 1.387(4) . ?
C43 H43 0.9500 . ?
C42 H42 0.9500 . ?
N1 H1 0.8800 . ?
N2 H2 0.8800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C3 C8 109.39(16) . . ?
N1 C3 C4 109.52(18) . . ?
C8 C3 C4 110.92(18) . . ?
N1 C3 H3 109.0 . . ?
C8 C3 H3 109.0 . . ?
C4 C3 H3 109.0 . . ?
Cl2 C1S Cl1 110.91(13) . . ?
Cl2 C1S H1S1 109.5 . . ?
Cl1 C1S H1S1 109.5 . . ?
Cl2 C1S H1S2 109.5 . . ?
Cl1 C1S H1S2 109.5 . . ?
H1S1 C1S H1S2 108.0 . . ?
N2 C8 C7 110.32(19) . . ?
N2 C8 C3 109.20(16) . . ?
C7 C8 C3 112.5(2) . . ?
N2 C8 H8 108.2 . . ?
C7 C8 H8 108.2 . . ?
C3 C8 H8 108.2 . . ?
C6 C7 C8 112.5(2) . . ?
C6 C7 H7B 109.1 . . ?
C8 C7 H7B 109.1 . . ?
C6 C7 H7A 109.1 . . ?
C8 C7 H7A 109.1 . . ?
H7B C7 H7A 107.8 . . ?
C5 C6 C7 109.2(2) . . ?
C5 C6 H6B 109.8 . . ?
C7 C6 H6B 109.8 . . ?
C5 C6 H6A 109.8 . . ?
C7 C6 H6A 109.8 . . ?
H6B C6 H6A 108.3 . . ?
C6 C5 C4 111.9(2) . . ?
C6 C5 H5A 109.2 . . ?
C4 C5 H5A 109.2 . . ?
C6 C5 H5B 109.2 . . ?
C4 C5 H5B 109.2 . . ?
H5A C5 H5B 107.9 . . ?
C3 C4 C5 111.2(2) . . ?
C3 C4 H4B 109.4 . . ?
C5 C4 H4B 109.4 . . ?
C3 C4 H4A 109.4 . . ?
C5 C4 H4A 109.4 . . ?
H4B C4 H4A 108.0 . . ?
O1 C1 N1 122.15(17) . . ?
O1 C1 C10 121.98(17) . . ?
N1 C1 C10 115.83(16) . . ?
O2 C2 N2 121.6(2) . . ?
O2 C2 C20 119.99(18) . . ?
N2 C2 C20 118.31(16) . . ?
C11 C10 C21 111.06(15) . . ?
C11 C10 C31 107.43(15) . . ?
C21 C10 C31 112.83(15) . . ?
C11 C10 C1 107.75(14) . . ?
C21 C10 C1 108.82(15) . . ?
C31 C10 C1 108.81(15) . . ?
C26 C21 C22 117.77(18) . . ?
C26 C21 C10 122.16(17) . . ?
C22 C21 C10 119.79(17) . . ?
C25 C26 C21 120.72(19) . . ?
C25 C26 H26 119.6 . . ?
C21 C26 H26 119.6 . . ?
C24 C25 C26 120.9(2) . . ?
C24 C25 H25 119.6 . . ?
C26 C25 H25 119.6 . . ?
C25 C24 C23 119.3(2) . . ?
C25 C24 H24 120.3 . . ?
C23 C24 H24 120.3 . . ?
C22 C23 C24 119.8(2) . . ?
C22 C23 H23 120.1 . . ?
C24 C23 H23 120.1 . . ?
C23 C22 C21 121.5(2) . . ?
C23 C22 H22 119.3 . . ?
C21 C22 H22 119.3 . . ?
C36 C31 C32 117.47(19) . . ?
C36 C31 C10 123.40(18) . . ?
C32 C31 C10 118.96(17) . . ?
C31 C36 C35 120.4(2) . . ?
C31 C36 H36 119.8 . . ?
C35 C36 H36 119.8 . . ?
C34 C35 C36 121.5(2) . . ?
C34 C35 H35 119.3 . . ?
C36 C35 H35 119.3 . . ?
C35 C34 C33 118.7(2) . . ?
C35 C34 H34 120.7 . . ?
C33 C34 H34 120.7 . . ?
C32 C33 C34 120.3(2) . . ?
C32 C33 H33 119.8 . . ?
C34 C33 H33 119.8 . . ?
C33 C32 C31 121.7(2) . . ?
C33 C32 H32 119.2 . . ?
C31 C32 H32 119.2 . . ?
C12 C11 C16 117.70(18) . . ?
C12 C11 C10 124.08(17) . . ?
C16 C11 C10 118.21(17) . . ?
C15 C16 C11 121.53(19) . . ?
C15 C16 H16 119.2 . . ?
C11 C16 H16 119.2 . . ?
C16 C15 C14 120.2(2) . . ?
C16 C15 H15 119.9 . . ?
C14 C15 H15 119.9 . . ?
C13 C14 C15 119.2(2) . . ?
C13 C14 H14 120.4 . . ?
C15 C14 H14 120.4 . . ?
C14 C13 C12 120.5(2) . . ?
C14 C13 H13 119.7 . . ?
C12 C13 H13 119.7 . . ?
C11 C12 C13 120.85(19) . . ?
C11 C12 H12 119.6 . . ?
C13 C12 H12 119.6 . . ?
C61 C20 C41 111.43(15) . . ?
C61 C20 C51 111.15(15) . . ?
C41 C20 C51 108.15(15) . . ?
C61 C20 C2 110.74(15) . . ?
C41 C20 C2 105.40(15) . . ?
C51 C20 C2 109.79(15) . . ?
C66 C61 C62 117.91(17) . . ?
C66 C61 C20 122.25(17) . . ?
C62 C61 C20 119.80(17) . . ?
C65 C66 C61 120.42(19) . . ?
C65 C66 H66 119.8 . . ?
C61 C66 H66 119.8 . . ?
C64 C65 C66 121.0(2) . . ?
C64 C65 H65 119.5 . . ?
C66 C65 H65 119.5 . . ?
C65 C64 C63 119.29(18) . . ?
C65 C64 H64 120.4 . . ?
C63 C64 H64 120.4 . . ?
C62 C63 C64 120.2(2) . . ?
C62 C63 H63 119.9 . . ?
C64 C63 H63 119.9 . . ?
C63 C62 C61 121.23(19) . . ?
C63 C62 H62 119.4 . . ?
C61 C62 H62 119.4 . . ?
C56 C51 C52 117.23(19) . . ?
C56 C51 C20 122.22(16) . . ?
C52 C51 C20 120.00(18) . . ?
C55 C56 C51 121.31(19) . . ?
C55 C56 H56 119.3 . . ?
C51 C56 H56 119.3 . . ?
C54 C55 C56 120.9(2) . . ?
C54 C55 H55 119.6 . . ?
C56 C55 H55 119.6 . . ?
C55 C54 C53 118.6(2) . . ?
C55 C54 H54 120.7 . . ?
C53 C54 H54 120.7 . . ?
C52 C53 C54 120.8(2) . . ?
C52 C53 H53 119.6 . . ?
C54 C53 H53 119.6 . . ?
C53 C52 C51 121.2(2) . . ?
C53 C52 H52 119.4 . . ?
C51 C52 H52 119.4 . . ?
C42 C41 C46 118.3(2) . . ?
C42 C41 C20 120.9(2) . . ?
C46 C41 C20 120.77(19) . . ?
C41 C46 C45 120.5(2) . . ?
C41 C46 H46 119.8 . . ?
C45 C46 H46 119.8 . . ?
C44 C45 C46 120.2(2) . . ?
C44 C45 H45 119.9 . . ?
C46 C45 H45 119.9 . . ?
C43 C44 C45 119.5(2) . . ?
C43 C44 H44 120.3 . . ?
C45 C44 H44 120.3 . . ?
C44 C43 C42 120.5(3) . . ?
C44 C43 H43 119.8 . . ?
C42 C43 H43 119.8 . . ?
C41 C42 C43 121.1(3) . . ?
C41 C42 H42 119.5 . . ?
C43 C42 H42 119.5 . . ?
C1 N1 C3 124.91(17) . . ?
C1 N1 H1 117.5 . . ?
C3 N1 H1 117.5 . . ?
C2 N2 C8 123.75(18) . . ?
C2 N2 H2 118.1 . . ?
C8 N2 H2 118.1 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C3 C8 N2 -65.5(2) . . . . ?
C4 C3 C8 N2 173.63(18) . . . . ?
N1 C3 C8 C7 171.72(18) . . . . ?
C4 C3 C8 C7 50.8(2) . . . . ?
N2 C8 C7 C6 -177.2(2) . . . . ?
C3 C8 C7 C6 -55.0(3) . . . . ?
C8 C7 C6 C5 58.1(3) . . . . ?
C7 C6 C5 C4 -58.4(3) . . . . ?
N1 C3 C4 C5 -171.6(2) . . . . ?
C8 C3 C4 C5 -50.8(3) . . . . ?
C6 C5 C4 C3 56.2(3) . . . . ?
O1 C1 C10 C11 80.3(2) . . . . ?
N1 C1 C10 C11 -97.49(19) . . . . ?
O1 C1 C10 C21 -159.22(19) . . . . ?
N1 C1 C10 C21 23.0(2) . . . . ?
O1 C1 C10 C31 -35.9(2) . . . . ?
N1 C1 C10 C31 146.32(17) . . . . ?
C11 C10 C21 C26 5.0(2) . . . . ?
C31 C10 C21 C26 125.6(2) . . . . ?
C1 C10 C21 C26 -113.5(2) . . . . ?
C11 C10 C21 C22 178.76(18) . . . . ?
C31 C10 C21 C22 -60.6(2) . . . . ?
C1 C10 C21 C22 60.3(2) . . . . ?
C22 C21 C26 C25 -0.4(3) . . . . ?
C10 C21 C26 C25 173.51(18) . . . . ?
C21 C26 C25 C24 -0.7(3) . . . . ?
C26 C25 C24 C23 1.6(4) . . . . ?
C25 C24 C23 C22 -1.3(4) . . . . ?
C24 C23 C22 C21 0.1(4) . . . . ?
C26 C21 C22 C23 0.7(3) . . . . ?
C10 C21 C22 C23 -173.4(2) . . . . ?
C11 C10 C31 C36 119.8(2) . . . . ?
C21 C10 C31 C36 -2.9(3) . . . . ?
C1 C10 C31 C36 -123.8(2) . . . . ?
C11 C10 C31 C32 -55.3(2) . . . . ?
C21 C10 C31 C32 -177.99(18) . . . . ?
C1 C10 C31 C32 61.1(2) . . . . ?
C32 C31 C36 C35 -1.8(3) . . . . ?
C10 C31 C36 C35 -176.9(2) . . . . ?
C31 C36 C35 C34 1.3(4) . . . . ?
C36 C35 C34 C33 -0.6(4) . . . . ?
C35 C34 C33 C32 0.4(4) . . . . ?
C34 C33 C32 C31 -0.9(4) . . . . ?
C36 C31 C32 C33 1.6(3) . . . . ?
C10 C31 C32 C33 177.0(2) . . . . ?
C21 C10 C11 C12 -103.8(2) . . . . ?
C31 C10 C11 C12 132.35(19) . . . . ?
C1 C10 C11 C12 15.3(2) . . . . ?
C21 C10 C11 C16 75.1(2) . . . . ?
C31 C10 C11 C16 -48.7(2) . . . . ?
C1 C10 C11 C16 -165.79(17) . . . . ?
C12 C11 C16 C15 -0.2(3) . . . . ?
C10 C11 C16 C15 -179.22(18) . . . . ?
C11 C16 C15 C14 -0.7(3) . . . . ?
C16 C15 C14 C13 0.8(3) . . . . ?
C15 C14 C13 C12 0.0(3) . . . . ?
C16 C11 C12 C13 1.0(3) . . . . ?
C10 C11 C12 C13 179.96(18) . . . . ?
C14 C13 C12 C11 -0.9(3) . . . . ?
O2 C2 C20 C61 -178.18(18) . . . . ?
N2 C2 C20 C61 5.5(2) . . . . ?
O2 C2 C20 C41 61.2(2) . . . . ?
N2 C2 C20 C41 -115.15(19) . . . . ?
O2 C2 C20 C51 -55.1(2) . . . . ?
N2 C2 C20 C51 128.59(18) . . . . ?
C41 C20 C61 C66 3.2(3) . . . . ?
C51 C20 C61 C66 123.90(19) . . . . ?
C2 C20 C61 C66 -113.78(19) . . . . ?
C41 C20 C61 C62 -178.86(17) . . . . ?
C51 C20 C61 C62 -58.2(2) . . . . ?
C2 C20 C61 C62 64.2(2) . . . . ?
C62 C61 C66 C65 -0.5(3) . . . . ?
C20 C61 C66 C65 177.53(18) . . . . ?
C61 C66 C65 C64 -0.4(3) . . . . ?
C66 C65 C64 C63 0.8(3) . . . . ?
C65 C64 C63 C62 -0.4(3) . . . . ?
C64 C63 C62 C61 -0.4(3) . . . . ?
C66 C61 C62 C63 0.8(3) . . . . ?
C20 C61 C62 C63 -177.19(18) . . . . ?
C61 C20 C51 C56 -15.4(3) . . . . ?
C41 C20 C51 C56 107.3(2) . . . . ?
C2 C20 C51 C56 -138.22(19) . . . . ?
C61 C20 C51 C52 173.40(18) . . . . ?
C41 C20 C51 C52 -64.0(2) . . . . ?
C2 C20 C51 C52 50.5(2) . . . . ?
C52 C51 C56 C55 0.7(3) . . . . ?
C20 C51 C56 C55 -170.81(19) . . . . ?
C51 C56 C55 C54 0.3(3) . . . . ?
C56 C55 C54 C53 -1.3(3) . . . . ?
C55 C54 C53 C52 1.3(3) . . . . ?
C54 C53 C52 C51 -0.3(3) . . . . ?
C56 C51 C52 C53 -0.7(3) . . . . ?
C20 C51 C52 C53 171.0(2) . . . . ?
C61 C20 C41 C42 -85.7(2) . . . . ?
C51 C20 C41 C42 151.80(19) . . . . ?
C2 C20 C41 C42 34.4(2) . . . . ?
C61 C20 C41 C46 93.0(2) . . . . ?
C51 C20 C41 C46 -29.5(2) . . . . ?
C2 C20 C41 C46 -146.84(18) . . . . ?
C42 C41 C46 C45 -1.1(3) . . . . ?
C20 C41 C46 C45 -179.85(19) . . . . ?
C41 C46 C45 C44 0.4(3) . . . . ?
C46 C45 C44 C43 0.4(4) . . . . ?
C45 C44 C43 C42 -0.5(4) . . . . ?
C46 C41 C42 C43 1.0(4) . . . . ?
C20 C41 C42 C43 179.8(2) . . . . ?
C44 C43 C42 C41 -0.2(4) . . . . ?
O1 C1 N1 C3 7.5(3) . . . . ?
C10 C1 N1 C3 -174.73(18) . . . . ?
C8 C3 N1 C1 107.4(2) . . . . ?
C4 C3 N1 C1 -130.8(2) . . . . ?
O2 C2 N2 C8 -2.8(3) . . . . ?
C20 C2 N2 C8 173.53(18) . . . . ?
C7 C8 N2 C2 -101.3(3) . . . . ?
C3 C8 N2 C2 134.6(2) . . . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        66.57
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.453
_refine_diff_density_min         -0.400
_refine_diff_density_rms         0.042
####################################################################### 
# 
# 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_4b
_database_code_depnum_ccdc_archive 'CCDC 1414750'

_audit_update_record             
;
2015-07-23 deposited with the CCDC.
2015-09-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C48 H46 N2 O2, C H2 Cl2'
_chemical_formula_sum            'C49 H48 Cl2 N2 O2'
_chemical_formula_weight         767.79

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'

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

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

_cell_length_a                   10.4884(2)
_cell_length_b                   19.7670(3)
_cell_length_c                   20.3090(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     4210.55(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    295(2)
_cell_measurement_reflns_used    45213
_cell_measurement_theta_min      2.1740
_cell_measurement_theta_max      76.3081

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.211
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1624
_exptl_absorpt_coefficient_mu    1.698
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.87392
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro (Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm, Agilent Technologies 2013)
;

_exptl_special_details           ?

_diffrn_ambient_temperature      295(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.5357
_diffrn_standards_number         2
_diffrn_standards_interval_count 50
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        0
_diffrn_reflns_number            53532
_diffrn_reflns_av_R_equivalents  0.0402
_diffrn_reflns_av_sigmaI/netI    0.0176
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         3.12
_diffrn_reflns_theta_max         76.48
_reflns_number_total             8783
_reflns_number_gt                8690
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies (2013)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies (2013)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies (2013)
;
_computing_structure_solution    'SHELXS-86 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    
;
Mercury (Bruno, et al. 2002)
;
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0929P)²+0.4825P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0021(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_chemical_absolute_configuration rmad
_refine_ls_abs_structure_Flack   0.00(3)
_refine_ls_number_reflns         8783
_refine_ls_number_parameters     527
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0452
_refine_ls_R_factor_gt           0.0449
_refine_ls_wR_factor_ref         0.1362
_refine_ls_wR_factor_gt          0.1355
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_restrained_S_all      1.029
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C3 C 0.5637(2) -0.07150(8) 0.27656(8) 0.0540(4) Uani 1 1 d . . .
H3 H 0.6464 -0.0605 0.2963 0.065 Uiso 1 1 calc R . .
C8 C 0.45907(19) -0.05447(8) 0.32674(8) 0.0514(4) Uani 1 1 d . . .
H8 H 0.3771 -0.0561 0.3036 0.062 Uiso 1 1 calc R . .
C7 C 0.4530(3) -0.10587(10) 0.38361(11) 0.0766(6) Uani 1 1 d . . .
H7A H 0.5277 -0.1003 0.4112 0.092 Uiso 1 1 calc R . .
H7B H 0.3785 -0.0964 0.4104 0.092 Uiso 1 1 calc R . .
C6 C 0.4467(4) -0.17848(11) 0.35997(16) 0.0978(9) Uani 1 1 d . . .
H6A H 0.4448 -0.2089 0.3974 0.117 Uiso 1 1 calc R . .
H6B H 0.3696 -0.1854 0.3345 0.117 Uiso 1 1 calc R . .
C5 C 0.5613(4) -0.19325(12) 0.31824(14) 0.1039(11) Uani 1 1 d . . .
H5A H 0.5592 -0.2401 0.3040 0.125 Uiso 1 1 calc R . .
H5B H 0.6382 -0.1865 0.3440 0.125 Uiso 1 1 calc R . .
C4 C 0.5634(4) -0.14741(10) 0.25890(12) 0.0875(8) Uani 1 1 d . . .
H4A H 0.4893 -0.1570 0.2319 0.105 Uiso 1 1 calc R . .
H4B H 0.6387 -0.1574 0.2329 0.105 Uiso 1 1 calc R . .
C1 C 0.63725(16) 0.01727(8) 0.20162(7) 0.0450(3) Uani 1 1 d . . .
C2 C 0.38422(14) 0.06117(7) 0.33936(7) 0.0421(3) Uani 1 1 d . . .
C9 C 0.4496(2) -0.05307(9) 0.17027(9) 0.0581(4) Uani 1 1 d . . .
H9A H 0.4396 -0.0200 0.1360 0.070 Uiso 1 1 calc R . .
H9B H 0.3709 -0.0577 0.1939 0.070 Uiso 1 1 calc R . .
H9C H 0.4724 -0.0958 0.1511 0.070 Uiso 1 1 calc R . .
C9' C 0.5768(2) 0.02362(10) 0.40176(10) 0.0609(4) Uani 1 1 d . . .
H9'A H 0.5897 0.0710 0.4098 0.073 Uiso 1 1 calc R . .
H9'B H 0.6539 0.0042 0.3847 0.073 Uiso 1 1 calc R . .
H9'C H 0.5544 0.0015 0.4422 0.073 Uiso 1 1 calc R . .
C10 C 0.64876(16) 0.04497(8) 0.12886(7) 0.0451(3) Uani 1 1 d . . .
C31 C 0.76788(16) 0.09106(8) 0.12548(8) 0.0492(3) Uani 1 1 d . . .
C32 C 0.76544(19) 0.15325(10) 0.15794(10) 0.0606(4) Uani 1 1 d . . .
H32 H 0.6947 0.1647 0.1833 0.073 Uiso 1 1 calc R . .
C33 C 0.8657(2) 0.19817(11) 0.15329(13) 0.0722(5) Uani 1 1 d . . .
H33 H 0.8623 0.2393 0.1755 0.087 Uiso 1 1 calc R . .
C34 C 0.9711(2) 0.18209(12) 0.11565(13) 0.0740(6) Uani 1 1 d . . .
H34 H 1.0382 0.2126 0.1120 0.089 Uiso 1 1 calc R . .
C35 C 0.9766(2) 0.12093(13) 0.08364(13) 0.0750(6) Uani 1 1 d . . .
H35 H 1.0479 0.1097 0.0587 0.090 Uiso 1 1 calc R . .
C36 C 0.87520(19) 0.07578(10) 0.08852(11) 0.0623(4) Uani 1 1 d . . .
H36 H 0.8795 0.0346 0.0666 0.075 Uiso 1 1 calc R . .
C21 C 0.66780(15) -0.01820(8) 0.08464(8) 0.0476(3) Uani 1 1 d . . .
C22 C 0.74492(18) -0.07031(9) 0.10751(9) 0.0563(4) Uani 1 1 d . . .
H22 H 0.7830 -0.0663 0.1487 0.068 Uiso 1 1 calc R . .
C23 C 0.7665(2) -0.12812(10) 0.07051(11) 0.0657(5) Uani 1 1 d . . .
H23 H 0.8165 -0.1629 0.0874 0.079 Uiso 1 1 calc R . .
C24 C 0.7134(2) -0.13401(11) 0.00841(11) 0.0689(5) Uani 1 1 d . . .
H24 H 0.7295 -0.1720 -0.0172 0.083 Uiso 1 1 calc R . .
C25 C 0.6371(2) -0.08346(12) -0.01480(10) 0.0685(5) Uani 1 1 d . . .
H25 H 0.6009 -0.0874 -0.0564 0.082 Uiso 1 1 calc R . .
C26 C 0.61264(18) -0.02609(10) 0.02270(9) 0.0565(4) Uani 1 1 d . . .
H26 H 0.5589 0.0073 0.0063 0.068 Uiso 1 1 calc R . .
C11 C 0.53615(16) 0.09064(8) 0.10811(8) 0.0467(3) Uani 1 1 d . . .
C12 C 0.43000(16) 0.10202(8) 0.14719(8) 0.0506(3) Uani 1 1 d . . .
H12 H 0.4248 0.0818 0.1884 0.061 Uiso 1 1 calc R . .
C13 C 0.33113(19) 0.14327(10) 0.12565(11) 0.0619(4) Uani 1 1 d . . .
H13 H 0.2601 0.1497 0.1523 0.074 Uiso 1 1 calc R . .
C14 C 0.3371(2) 0.17442(11) 0.06575(12) 0.0703(5) Uani 1 1 d . . .
H14 H 0.2697 0.2011 0.0512 0.084 Uiso 1 1 calc R . .
C15 C 0.4441(2) 0.16585(11) 0.02693(11) 0.0709(5) Uani 1 1 d . . .
H15 H 0.4498 0.1879 -0.0134 0.085 Uiso 1 1 calc R . .
C16 C 0.5429(2) 0.12470(10) 0.04770(10) 0.0603(4) Uani 1 1 d . . .
H16 H 0.6147 0.1196 0.0213 0.072 Uiso 1 1 calc R . .
C20 C 0.37061(13) 0.12598(7) 0.38445(7) 0.0398(3) Uani 1 1 d . . .
C61 C 0.25120(14) 0.16576(7) 0.36242(7) 0.0429(3) Uani 1 1 d . . .
C62 C 0.24992(18) 0.19536(9) 0.30014(9) 0.0537(4) Uani 1 1 d . . .
H62 H 0.3196 0.1895 0.2724 0.064 Uiso 1 1 calc R . .
C63 C 0.1475(2) 0.23317(11) 0.27871(10) 0.0645(5) Uani 1 1 d . . .
H63 H 0.1485 0.2522 0.2368 0.077 Uiso 1 1 calc R . .
C64 C 0.04331(18) 0.24281(11) 0.31932(11) 0.0652(5) Uani 1 1 d . . .
H64 H -0.0263 0.2679 0.3049 0.078 Uiso 1 1 calc R . .
C65 C 0.04374(19) 0.21480(11) 0.38130(11) 0.0641(5) Uani 1 1 d . . .
H65 H -0.0256 0.2215 0.4091 0.077 Uiso 1 1 calc R . .
C66 C 0.14671(17) 0.17650(9) 0.40281(9) 0.0532(4) Uani 1 1 d . . .
H66 H 0.1455 0.1579 0.4448 0.064 Uiso 1 1 calc R . .
C51 C 0.35274(15) 0.09719(7) 0.45458(7) 0.0426(3) Uani 1 1 d . . .
C52 C 0.26629(17) 0.04412(9) 0.46272(9) 0.0522(4) Uani 1 1 d . . .
H52 H 0.2180 0.0297 0.4270 0.063 Uiso 1 1 calc R . .
C53 C 0.25119(19) 0.01260(10) 0.52312(10) 0.0612(4) Uani 1 1 d . . .
H53 H 0.1937 -0.0230 0.5273 0.073 Uiso 1 1 calc R . .
C54 C 0.3205(2) 0.03338(11) 0.57698(9) 0.0637(5) Uani 1 1 d . . .
H54 H 0.3110 0.0117 0.6174 0.076 Uiso 1 1 calc R . .
C55 C 0.40410(18) 0.08675(11) 0.57025(8) 0.0586(4) Uani 1 1 d . . .
H55 H 0.4502 0.1017 0.6065 0.070 Uiso 1 1 calc R . .
C56 C 0.42016(17) 0.11844(9) 0.50955(8) 0.0501(3) Uani 1 1 d . . .
H56 H 0.4769 0.1544 0.5058 0.060 Uiso 1 1 calc R . .
C41 C 0.48287(14) 0.17570(7) 0.37736(7) 0.0413(3) Uani 1 1 d . . .
C46 C 0.48188(17) 0.23531(8) 0.41416(8) 0.0480(3) Uani 1 1 d . . .
H46 H 0.4136 0.2442 0.4421 0.058 Uiso 1 1 calc R . .
C45 C 0.58121(19) 0.28148(8) 0.40974(9) 0.0549(4) Uani 1 1 d . . .
H45 H 0.5798 0.3205 0.4353 0.066 Uiso 1 1 calc R . .
C44 C 0.68200(19) 0.26973(10) 0.36768(10) 0.0613(4) Uani 1 1 d . . .
H44 H 0.7495 0.3002 0.3654 0.074 Uiso 1 1 calc R . .
C43 C 0.68163(19) 0.21253(11) 0.32915(11) 0.0635(5) Uani 1 1 d . . .
H43 H 0.7481 0.2050 0.2997 0.076 Uiso 1 1 calc R . .
C42 C 0.58275(17) 0.16587(9) 0.33377(9) 0.0515(4) Uani 1 1 d . . .
H42 H 0.5837 0.1275 0.3072 0.062 Uiso 1 1 calc R . .
N1 N 0.54945(14) -0.03145(7) 0.21522(6) 0.0472(3) Uani 1 1 d . . .
N2 N 0.47417(13) 0.01478(7) 0.35402(6) 0.0461(3) Uani 1 1 d . . .
O1 O 0.71309(13) 0.03620(7) 0.24332(6) 0.0607(3) Uani 1 1 d . . .
O2 O 0.30658(12) 0.05190(6) 0.29525(6) 0.0539(3) Uani 1 1 d . . .
C81 C 0.4921(6) 0.0141(4) 0.7907(3) 0.133(3) Uani 0.68 1 d PD A 1
H81A H 0.5669 -0.0065 0.7711 0.160 Uiso 0.68 1 calc PR A 1
H81B H 0.4260 -0.0201 0.7939 0.160 Uiso 0.68 1 calc PR A 1
Cl1 Cl 0.4408(4) 0.07914(18) 0.74307(10) 0.2087(15) Uani 0.68 1 d PD A 1
Cl2 Cl 0.5287(3) 0.0441(2) 0.86800(9) 0.2104(14) Uani 0.68 1 d PD A 1
C82 C 0.508(5) -0.0480(13) 0.7815(11) 0.1580(17) Uiso 0.14 1 d PD B 2
H82A H 0.4400 -0.0807 0.7866 0.190 Uiso 0.14 1 calc PR B 2
H82B H 0.5853 -0.0711 0.7675 0.190 Uiso 0.14 1 calc PR B 2
Cl3 Cl 0.4646(12) 0.0197(7) 0.7252(6) 0.1580(17) Uiso 0.14 1 d PD B 2
Cl4 Cl 0.5327(14) -0.0015(7) 0.8526(7) 0.1580(17) Uiso 0.14 1 d PD B 2
C83 C 0.436(2) 0.093(2) 0.8564(13) 0.1580(17) Uiso 0.13 1 d PD C 3
H83A H 0.4237 0.0457 0.8678 0.190 Uiso 0.13 1 calc PR C 3
H83B H 0.3888 0.1204 0.8875 0.190 Uiso 0.13 1 calc PR C 3
Cl5 Cl 0.5997(11) 0.1132(6) 0.8607(6) 0.1580(17) Uiso 0.13 1 d PD C 3
Cl6 Cl 0.3819(12) 0.1079(7) 0.7773(7) 0.1580(17) Uiso 0.13 1 d PD C 3
C84 C 0.446(13) 0.028(2) 0.790(6) 0.1580(17) Uiso 0.05 1 d PD D 4
H84A H 0.3549 0.0365 0.7891 0.190 Uiso 0.05 1 calc PR D 4
H84B H 0.4700 0.0228 0.8360 0.190 Uiso 0.05 1 calc PR D 4
Cl7 Cl 0.523(3) 0.0978(15) 0.7588(19) 0.1580(17) Uiso 0.05 1 d PD D 4
Cl8 Cl 0.473(3) -0.0500(14) 0.7510(18) 0.1580(17) Uiso 0.05 1 d PD D 4


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C3 N1 1.484(2) . ?
C3 C8 1.535(2) . ?
C3 C4 1.543(3) . ?
C3 H3 0.9800 . ?
C8 N2 1.485(2) . ?
C8 C7 1.540(2) . ?
C8 H8 0.9800 . ?
C7 C6 1.515(3) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C6 C5 1.499(5) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C5 C4 1.508(3) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C1 O1 1.221(2) . ?
C1 N1 1.361(2) . ?
C1 C10 1.580(2) . ?
C2 O2 1.2245(19) . ?
C2 N2 1.349(2) . ?
C2 C20 1.5812(19) . ?
C9 N1 1.453(2) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C9' N2 1.460(2) . ?
C9' H9'A 0.9600 . ?
C9' H9'B 0.9600 . ?
C9' H9'C 0.9600 . ?
C10 C11 1.545(2) . ?
C10 C31 1.548(2) . ?
C10 C21 1.551(2) . ?
C31 C36 1.386(3) . ?
C31 C32 1.395(2) . ?
C32 C33 1.379(3) . ?
C32 H32 0.9300 . ?
C33 C34 1.381(3) . ?
C33 H33 0.9300 . ?
C34 C35 1.374(3) . ?
C34 H34 0.9300 . ?
C35 C36 1.392(3) . ?
C35 H35 0.9300 . ?
C36 H36 0.9300 . ?
C21 C22 1.390(3) . ?
C21 C26 1.393(2) . ?
C22 C23 1.386(3) . ?
C22 H22 0.9300 . ?
C23 C24 1.384(3) . ?
C23 H23 0.9300 . ?
C24 C25 1.364(4) . ?
C24 H24 0.9300 . ?
C25 C26 1.390(3) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C11 C12 1.386(2) . ?
C11 C16 1.401(2) . ?
C12 C13 1.390(3) . ?
C12 H12 0.9300 . ?
C13 C14 1.365(3) . ?
C13 H13 0.9300 . ?
C14 C15 1.382(4) . ?
C14 H14 0.9300 . ?
C15 C16 1.383(3) . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
C20 C41 1.540(2) . ?
C20 C61 1.545(2) . ?
C20 C51 1.5451(19) . ?
C61 C66 1.385(2) . ?
C61 C62 1.394(2) . ?
C62 C63 1.379(3) . ?
C62 H62 0.9300 . ?
C63 C64 1.382(3) . ?
C63 H63 0.9300 . ?
C64 C65 1.375(3) . ?
C64 H64 0.9300 . ?
C65 C66 1.389(3) . ?
C65 H65 0.9300 . ?
C66 H66 0.9300 . ?
C51 C56 1.387(2) . ?
C51 C52 1.396(2) . ?
C52 C53 1.385(2) . ?
C52 H52 0.9300 . ?
C53 C54 1.376(3) . ?
C53 H53 0.9300 . ?
C54 C55 1.379(3) . ?
C54 H54 0.9300 . ?
C55 C56 1.393(2) . ?
C55 H55 0.9300 . ?
C56 H56 0.9300 . ?
C41 C42 1.385(2) . ?
C41 C46 1.395(2) . ?
C46 C45 1.388(2) . ?
C46 H46 0.9300 . ?
C45 C44 1.379(3) . ?
C45 H45 0.9300 . ?
C44 C43 1.375(3) . ?
C44 H44 0.9300 . ?
C43 C42 1.391(2) . ?
C43 H43 0.9300 . ?
C42 H42 0.9300 . ?
C81 Cl1 1.697(7) . ?
C81 Cl2 1.721(8) . ?
C81 H81A 0.9700 . ?
C81 H81B 0.9700 . ?
C82 Cl4 1.731(19) . ?
C82 Cl3 1.819(19) . ?
C82 H82A 0.9700 . ?
C82 H82B 0.9700 . ?
C83 Cl6 1.731(19) . ?
C83 Cl5 1.763(19) . ?
C83 H83A 0.9700 . ?
C83 H83B 0.9700 . ?
C84 Cl7 1.73(2) . ?
C84 Cl8 1.75(2) . ?
C84 H84A 0.9700 . ?
C84 H84B 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C3 C8 111.62(13) . . ?
N1 C3 C4 108.88(15) . . ?
C8 C3 C4 111.48(18) . . ?
N1 C3 H3 108.2 . . ?
C8 C3 H3 108.2 . . ?
C4 C3 H3 108.2 . . ?
N2 C8 C3 111.93(14) . . ?
N2 C8 C7 109.44(14) . . ?
C3 C8 C7 112.51(15) . . ?
N2 C8 H8 107.6 . . ?
C3 C8 H8 107.6 . . ?
C7 C8 H8 107.6 . . ?
C6 C7 C8 112.90(19) . . ?
C6 C7 H7A 109.0 . . ?
C8 C7 H7A 109.0 . . ?
C6 C7 H7B 109.0 . . ?
C8 C7 H7B 109.0 . . ?
H7A C7 H7B 107.8 . . ?
C5 C6 C7 109.2(3) . . ?
C5 C6 H6A 109.8 . . ?
C7 C6 H6A 109.8 . . ?
C5 C6 H6B 109.8 . . ?
C7 C6 H6B 109.8 . . ?
H6A C6 H6B 108.3 . . ?
C6 C5 C4 110.3(2) . . ?
C6 C5 H5A 109.6 . . ?
C4 C5 H5A 109.6 . . ?
C6 C5 H5B 109.6 . . ?
C4 C5 H5B 109.6 . . ?
H5A C5 H5B 108.1 . . ?
C5 C4 C3 113.5(2) . . ?
C5 C4 H4A 108.9 . . ?
C3 C4 H4A 108.9 . . ?
C5 C4 H4B 108.9 . . ?
C3 C4 H4B 108.9 . . ?
H4A C4 H4B 107.7 . . ?
O1 C1 N1 121.14(15) . . ?
O1 C1 C10 119.52(15) . . ?
N1 C1 C10 119.12(13) . . ?
O2 C2 N2 121.66(13) . . ?
O2 C2 C20 119.00(13) . . ?
N2 C2 C20 119.09(12) . . ?
N1 C9 H9A 109.5 . . ?
N1 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
N1 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N2 C9' H9'A 109.5 . . ?
N2 C9' H9'B 109.5 . . ?
H9'A C9' H9'B 109.5 . . ?
N2 C9' H9'C 109.5 . . ?
H9'A C9' H9'C 109.5 . . ?
H9'B C9' H9'C 109.5 . . ?
C11 C10 C31 105.14(12) . . ?
C11 C10 C21 114.25(12) . . ?
C31 C10 C21 110.14(13) . . ?
C11 C10 C1 113.52(13) . . ?
C31 C10 C1 107.88(12) . . ?
C21 C10 C1 105.79(12) . . ?
C36 C31 C32 117.56(16) . . ?
C36 C31 C10 123.45(15) . . ?
C32 C31 C10 118.87(15) . . ?
C33 C32 C31 121.39(18) . . ?
C33 C32 H32 119.3 . . ?
C31 C32 H32 119.3 . . ?
C32 C33 C34 120.00(19) . . ?
C32 C33 H33 120.0 . . ?
C34 C33 H33 120.0 . . ?
C35 C34 C33 119.8(2) . . ?
C35 C34 H34 120.1 . . ?
C33 C34 H34 120.1 . . ?
C34 C35 C36 119.9(2) . . ?
C34 C35 H35 120.0 . . ?
C36 C35 H35 120.0 . . ?
C31 C36 C35 121.28(18) . . ?
C31 C36 H36 119.4 . . ?
C35 C36 H36 119.4 . . ?
C22 C21 C26 117.42(16) . . ?
C22 C21 C10 118.57(15) . . ?
C26 C21 C10 124.02(16) . . ?
C23 C22 C21 121.66(18) . . ?
C23 C22 H22 119.2 . . ?
C21 C22 H22 119.2 . . ?
C24 C23 C22 119.9(2) . . ?
C24 C23 H23 120.1 . . ?
C22 C23 H23 120.1 . . ?
C25 C24 C23 119.31(18) . . ?
C25 C24 H24 120.3 . . ?
C23 C24 H24 120.3 . . ?
C24 C25 C26 121.11(19) . . ?
C24 C25 H25 119.4 . . ?
C26 C25 H25 119.4 . . ?
C25 C26 C21 120.6(2) . . ?
C25 C26 H26 119.7 . . ?
C21 C26 H26 119.7 . . ?
C12 C11 C16 117.66(16) . . ?
C12 C11 C10 123.55(14) . . ?
C16 C11 C10 118.74(15) . . ?
C11 C12 C13 120.95(17) . . ?
C11 C12 H12 119.5 . . ?
C13 C12 H12 119.5 . . ?
C14 C13 C12 120.8(2) . . ?
C14 C13 H13 119.6 . . ?
C12 C13 H13 119.6 . . ?
C13 C14 C15 119.34(19) . . ?
C13 C14 H14 120.3 . . ?
C15 C14 H14 120.3 . . ?
C14 C15 C16 120.44(19) . . ?
C14 C15 H15 119.8 . . ?
C16 C15 H15 119.8 . . ?
C15 C16 C11 120.77(19) . . ?
C15 C16 H16 119.6 . . ?
C11 C16 H16 119.6 . . ?
C41 C20 C61 105.53(11) . . ?
C41 C20 C51 114.45(11) . . ?
C61 C20 C51 110.86(12) . . ?
C41 C20 C2 113.20(11) . . ?
C61 C20 C2 108.53(12) . . ?
C51 C20 C2 104.26(11) . . ?
C66 C61 C62 117.73(15) . . ?
C66 C61 C20 123.22(14) . . ?
C62 C61 C20 118.97(14) . . ?
C63 C62 C61 121.43(17) . . ?
C63 C62 H62 119.3 . . ?
C61 C62 H62 119.3 . . ?
C62 C63 C64 120.14(18) . . ?
C62 C63 H63 119.9 . . ?
C64 C63 H63 119.9 . . ?
C65 C64 C63 119.22(17) . . ?
C65 C64 H64 120.4 . . ?
C63 C64 H64 120.4 . . ?
C64 C65 C66 120.64(18) . . ?
C64 C65 H65 119.7 . . ?
C66 C65 H65 119.7 . . ?
C61 C66 C65 120.83(16) . . ?
C61 C66 H66 119.6 . . ?
C65 C66 H66 119.6 . . ?
C56 C51 C52 117.61(14) . . ?
C56 C51 C20 124.66(13) . . ?
C52 C51 C20 117.68(13) . . ?
C53 C52 C51 121.14(17) . . ?
C53 C52 H52 119.4 . . ?
C51 C52 H52 119.4 . . ?
C54 C53 C52 120.63(17) . . ?
C54 C53 H53 119.7 . . ?
C52 C53 H53 119.7 . . ?
C53 C54 C55 119.04(16) . . ?
C53 C54 H54 120.5 . . ?
C55 C54 H54 120.5 . . ?
C54 C55 C56 120.59(18) . . ?
C54 C55 H55 119.7 . . ?
C56 C55 H55 119.7 . . ?
C51 C56 C55 120.97(16) . . ?
C51 C56 H56 119.5 . . ?
C55 C56 H56 119.5 . . ?
C42 C41 C46 117.80(14) . . ?
C42 C41 C20 123.24(13) . . ?
C46 C41 C20 118.88(13) . . ?
C45 C46 C41 121.00(15) . . ?
C45 C46 H46 119.5 . . ?
C41 C46 H46 119.5 . . ?
C44 C45 C46 120.32(15) . . ?
C44 C45 H45 119.8 . . ?
C46 C45 H45 119.8 . . ?
C43 C44 C45 119.27(16) . . ?
C43 C44 H44 120.4 . . ?
C45 C44 H44 120.4 . . ?
C44 C43 C42 120.59(18) . . ?
C44 C43 H43 119.7 . . ?
C42 C43 H43 119.7 . . ?
C41 C42 C43 120.92(16) . . ?
C41 C42 H42 119.5 . . ?
C43 C42 H42 119.5 . . ?
C1 N1 C9 124.62(14) . . ?
C1 N1 C3 118.68(14) . . ?
C9 N1 C3 116.30(14) . . ?
C2 N2 C9' 125.53(13) . . ?
C2 N2 C8 118.01(13) . . ?
C9' N2 C8 115.91(14) . . ?
Cl1 C81 Cl2 109.2(5) . . ?
Cl1 C81 H81A 109.8 . . ?
Cl2 C81 H81A 109.8 . . ?
Cl1 C81 H81B 109.8 . . ?
Cl2 C81 H81B 109.8 . . ?
H81A C81 H81B 108.3 . . ?
Cl4 C82 Cl3 99.8(13) . . ?
Cl4 C82 H82A 111.8 . . ?
Cl3 C82 H82A 111.8 . . ?
Cl4 C82 H82B 111.8 . . ?
Cl3 C82 H82B 111.8 . . ?
H82A C82 H82B 109.5 . . ?
Cl6 C83 Cl5 109.1(15) . . ?
Cl6 C83 H83A 109.9 . . ?
Cl5 C83 H83A 109.9 . . ?
Cl6 C83 H83B 109.9 . . ?
Cl5 C83 H83B 109.9 . . ?
H83A C83 H83B 108.3 . . ?
Cl7 C84 Cl8 117(3) . . ?
Cl7 C84 H84A 107.9 . . ?
Cl8 C84 H84A 107.9 . . ?
Cl7 C84 H84B 107.9 . . ?
Cl8 C84 H84B 107.9 . . ?
H84A C84 H84B 107.2 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C3 C8 N2 -69.25(19) . . . . ?
C4 C3 C8 N2 168.74(18) . . . . ?
N1 C3 C8 C7 167.02(17) . . . . ?
C4 C3 C8 C7 45.0(2) . . . . ?
N2 C8 C7 C6 -176.0(2) . . . . ?
C3 C8 C7 C6 -50.9(3) . . . . ?
C8 C7 C6 C5 58.3(3) . . . . ?
C7 C6 C5 C4 -60.9(4) . . . . ?
C6 C5 C4 C3 57.9(4) . . . . ?
N1 C3 C4 C5 -173.0(3) . . . . ?
C8 C3 C4 C5 -49.4(3) . . . . ?
O1 C1 C10 C11 -112.98(17) . . . . ?
N1 C1 C10 C11 72.36(17) . . . . ?
O1 C1 C10 C31 3.1(2) . . . . ?
N1 C1 C10 C31 -171.56(13) . . . . ?
O1 C1 C10 C21 120.95(15) . . . . ?
N1 C1 C10 C21 -53.71(18) . . . . ?
C11 C10 C31 C36 -124.51(18) . . . . ?
C21 C10 C31 C36 -1.0(2) . . . . ?
C1 C10 C31 C36 114.05(19) . . . . ?
C11 C10 C31 C32 51.5(2) . . . . ?
C21 C10 C31 C32 175.06(16) . . . . ?
C1 C10 C31 C32 -69.92(19) . . . . ?
C36 C31 C32 C33 0.3(3) . . . . ?
C10 C31 C32 C33 -175.95(19) . . . . ?
C31 C32 C33 C34 0.3(4) . . . . ?
C32 C33 C34 C35 -0.9(4) . . . . ?
C33 C34 C35 C36 0.8(4) . . . . ?
C32 C31 C36 C35 -0.3(3) . . . . ?
C10 C31 C36 C35 175.7(2) . . . . ?
C34 C35 C36 C31 -0.2(4) . . . . ?
C11 C10 C21 C22 -164.80(15) . . . . ?
C31 C10 C21 C22 77.15(19) . . . . ?
C1 C10 C21 C22 -39.19(19) . . . . ?
C11 C10 C21 C26 15.6(2) . . . . ?
C31 C10 C21 C26 -102.50(18) . . . . ?
C1 C10 C21 C26 141.16(16) . . . . ?
C26 C21 C22 C23 -0.1(3) . . . . ?
C10 C21 C22 C23 -179.78(17) . . . . ?
C21 C22 C23 C24 1.8(3) . . . . ?
C22 C23 C24 C25 -1.9(3) . . . . ?
C23 C24 C25 C26 0.4(3) . . . . ?
C24 C25 C26 C21 1.4(3) . . . . ?
C22 C21 C26 C25 -1.5(3) . . . . ?
C10 C21 C26 C25 178.20(17) . . . . ?
C31 C10 C11 C12 -122.66(16) . . . . ?
C21 C10 C11 C12 116.47(16) . . . . ?
C1 C10 C11 C12 -5.0(2) . . . . ?
C31 C10 C11 C16 54.79(18) . . . . ?
C21 C10 C11 C16 -66.08(19) . . . . ?
C1 C10 C11 C16 172.48(14) . . . . ?
C16 C11 C12 C13 3.0(2) . . . . ?
C10 C11 C12 C13 -179.53(15) . . . . ?
C11 C12 C13 C14 -1.0(3) . . . . ?
C12 C13 C14 C15 -1.5(3) . . . . ?
C13 C14 C15 C16 1.7(3) . . . . ?
C14 C15 C16 C11 0.4(3) . . . . ?
C12 C11 C16 C15 -2.7(3) . . . . ?
C10 C11 C16 C15 179.67(17) . . . . ?
O2 C2 C20 C41 -115.36(15) . . . . ?
N2 C2 C20 C41 70.24(17) . . . . ?
O2 C2 C20 C61 1.43(18) . . . . ?
N2 C2 C20 C61 -172.97(13) . . . . ?
O2 C2 C20 C51 119.64(15) . . . . ?
N2 C2 C20 C51 -54.76(16) . . . . ?
C41 C20 C61 C66 -121.03(16) . . . . ?
C51 C20 C61 C66 3.4(2) . . . . ?
C2 C20 C61 C66 117.35(16) . . . . ?
C41 C20 C61 C62 55.70(18) . . . . ?
C51 C20 C61 C62 -179.86(14) . . . . ?
C2 C20 C61 C62 -65.92(17) . . . . ?
C66 C61 C62 C63 -1.1(3) . . . . ?
C20 C61 C62 C63 -177.99(17) . . . . ?
C61 C62 C63 C64 0.4(3) . . . . ?
C62 C63 C64 C65 0.6(3) . . . . ?
C63 C64 C65 C66 -0.8(3) . . . . ?
C62 C61 C66 C65 0.8(3) . . . . ?
C20 C61 C66 C65 177.61(17) . . . . ?
C64 C65 C66 C61 0.1(3) . . . . ?
C41 C20 C51 C56 7.1(2) . . . . ?
C61 C20 C51 C56 -112.15(17) . . . . ?
C2 C20 C51 C56 131.25(15) . . . . ?
C41 C20 C51 C52 -170.21(13) . . . . ?
C61 C20 C51 C52 70.58(17) . . . . ?
C2 C20 C51 C52 -46.02(17) . . . . ?
C56 C51 C52 C53 -1.8(2) . . . . ?
C20 C51 C52 C53 175.65(16) . . . . ?
C51 C52 C53 C54 0.7(3) . . . . ?
C52 C53 C54 C55 0.9(3) . . . . ?
C53 C54 C55 C56 -1.2(3) . . . . ?
C52 C51 C56 C55 1.5(2) . . . . ?
C20 C51 C56 C55 -175.77(15) . . . . ?
C54 C55 C56 C51 0.0(3) . . . . ?
C61 C20 C41 C42 -115.95(16) . . . . ?
C51 C20 C41 C42 121.89(16) . . . . ?
C2 C20 C41 C42 2.6(2) . . . . ?
C61 C20 C41 C46 60.93(17) . . . . ?
C51 C20 C41 C46 -61.23(18) . . . . ?
C2 C20 C41 C46 179.48(13) . . . . ?
C42 C41 C46 C45 -3.3(2) . . . . ?
C20 C41 C46 C45 179.62(14) . . . . ?
C41 C46 C45 C44 1.2(3) . . . . ?
C46 C45 C44 C43 1.4(3) . . . . ?
C45 C44 C43 C42 -1.9(3) . . . . ?
C46 C41 C42 C43 2.9(3) . . . . ?
C20 C41 C42 C43 179.76(17) . . . . ?
C44 C43 C42 C41 -0.3(3) . . . . ?
O1 C1 N1 C9 174.92(16) . . . . ?
C10 C1 N1 C9 -10.5(2) . . . . ?
O1 C1 N1 C3 -12.6(2) . . . . ?
C10 C1 N1 C3 161.96(13) . . . . ?
C8 C3 N1 C1 110.58(17) . . . . ?
C4 C3 N1 C1 -125.9(2) . . . . ?
C8 C3 N1 C9 -76.33(18) . . . . ?
C4 C3 N1 C9 47.2(2) . . . . ?
O2 C2 N2 C9' 174.60(17) . . . . ?
C20 C2 N2 C9' -11.2(2) . . . . ?
O2 C2 N2 C8 -14.3(2) . . . . ?
C20 C2 N2 C8 159.97(13) . . . . ?
C3 C8 N2 C2 113.55(17) . . . . ?
C7 C8 N2 C2 -121.02(18) . . . . ?
C3 C8 N2 C9' -74.48(19) . . . . ?
C7 C8 N2 C9' 51.0(2) . . . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        76.48
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         0.309
_refine_diff_density_min         -0.342
_refine_diff_density_rms         0.036
####################################################################### 
# 
# 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_5a
_database_code_depnum_ccdc_archive 'CCDC 1414751'
_audit_update_record             
;
2015-07-23 deposited with the CCDC.
2015-09-25 downloaded from the CCDC.
;


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C54 H44 N2 O2'
_chemical_formula_sum            'C54 H44 N2 O2'
_chemical_formula_weight         752.91
_chemical_absolute_configuration rm

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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21'
_symmetry_space_group_name_Hall  'P 2yb'

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

_cell_length_a                   9.44370(10)
_cell_length_b                   15.7060(2)
_cell_length_c                   13.4756(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 93.4280(10)
_cell_angle_gamma                90.00
_cell_volume                     1995.16(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    295(1)
_cell_measurement_reflns_used    39004
_cell_measurement_theta_min      2.8111
_cell_measurement_theta_max      76.2040

_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.253
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             796
_exptl_absorpt_coefficient_mu    0.585
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.52694
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro (Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm, Agilent Technologies 2013)
;

_diffrn_ambient_temperature      295(1)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.5357
_diffrn_standards_number         2
_diffrn_standards_interval_count 50
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        0
_diffrn_reflns_number            40929
_diffrn_reflns_av_R_equivalents  0.0187
_diffrn_reflns_av_sigmaI/netI    0.0101
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         4.69
_diffrn_reflns_theta_max         66.58
_reflns_number_total             7046
_reflns_number_gt                7002
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies (2013)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies (2013)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies (2013)
;
_computing_structure_solution    'SHELXS-86 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    
;
Mercury (Bruno, et al. 2002)
;
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'


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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0487P)²+0.2151P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.09(16)
_refine_ls_number_reflns         7046
_refine_ls_number_parameters     523
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0310
_refine_ls_R_factor_gt           0.0309
_refine_ls_wR_factor_ref         0.0789
_refine_ls_wR_factor_gt          0.0787
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_restrained_S_all      1.050
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.51570(13) 0.80191(8) 0.36340(9) 0.0328(3) Uani 1 1 d . . .
C1' C 0.59975(13) 0.93018(8) 0.18375(9) 0.0352(3) Uani 1 1 d . . .
C2' C 0.58215(19) 0.98546(10) 0.26153(12) 0.0536(4) Uani 1 1 d . . .
H2' H 0.5720 0.9637 0.3249 0.064 Uiso 1 1 calc R . .
C2 C 0.26958(13) 0.82324(8) 0.04633(9) 0.0340(3) Uani 1 1 d . . .
C3 C 0.60973(12) 0.83395(8) 0.19651(9) 0.0319(2) Uani 1 1 d . . .
H3 H 0.7011 0.8187 0.1705 0.038 Uiso 1 1 calc R . .
C3' C 0.5793(2) 1.07298(11) 0.24701(13) 0.0615(4) Uani 1 1 d . . .
H3' H 0.5667 1.1090 0.3005 0.074 Uiso 1 1 calc R . .
C4 C 0.49764(12) 0.78591(8) 0.12794(9) 0.0316(2) Uani 1 1 d . . .
H4 H 0.5272 0.7931 0.0600 0.038 Uiso 1 1 calc R . .
C4' C 0.59499(18) 1.10658(10) 0.15468(13) 0.0548(4) Uani 1 1 d . . .
H4' H 0.5939 1.1652 0.1452 0.066 Uiso 1 1 calc R . .
C5' C 0.61236(17) 1.05238(10) 0.07594(12) 0.0508(4) Uani 1 1 d . . .
H5' H 0.6230 1.0746 0.0128 0.061 Uiso 1 1 calc R . .
C6' C 0.61417(15) 0.96516(10) 0.09008(10) 0.0431(3) Uani 1 1 d . . .
H6' H 0.6252 0.9294 0.0361 0.052 Uiso 1 1 calc R . .
C7' C 0.49886(14) 0.69040(8) 0.14754(9) 0.0356(3) Uani 1 1 d . . .
C8' C 0.38756(16) 0.64907(9) 0.18821(11) 0.0441(3) Uani 1 1 d . . .
H8' H 0.3088 0.6801 0.2055 0.053 Uiso 1 1 calc R . .
C9' C 0.3913(2) 0.56172(11) 0.20379(13) 0.0593(4) Uani 1 1 d . . .
H9' H 0.3150 0.5344 0.2306 0.071 Uiso 1 1 calc R . .
C10' C 0.5085(2) 0.51563(11) 0.17932(14) 0.0668(5) Uani 1 1 d . . .
H10' H 0.5113 0.4570 0.1891 0.080 Uiso 1 1 calc R . .
C10 C 0.56417(14) 0.77529(8) 0.47324(9) 0.0348(3) Uani 1 1 d . . .
C11 C 0.63060(13) 0.68536(8) 0.48196(10) 0.0361(3) Uani 1 1 d . . .
C11' C 0.6209(2) 0.55645(11) 0.14058(14) 0.0647(5) Uani 1 1 d . . .
H11' H 0.7007 0.5254 0.1256 0.078 Uiso 1 1 calc R . .
C12' C 0.61694(17) 0.64335(10) 0.12352(12) 0.0489(3) Uani 1 1 d . . .
H12' H 0.6931 0.6703 0.0960 0.059 Uiso 1 1 calc R . .
C12 C 0.63691(16) 0.62892(9) 0.40417(11) 0.0439(3) Uani 1 1 d . . .
H12 H 0.6039 0.6455 0.3407 0.053 Uiso 1 1 calc R . .
C13 C 0.69200(19) 0.54724(10) 0.41913(12) 0.0544(4) Uani 1 1 d . . .
H13 H 0.6956 0.5101 0.3656 0.065 Uiso 1 1 calc R . .
C14 C 0.74076(18) 0.52120(11) 0.51180(13) 0.0562(4) Uani 1 1 d . . .
H14 H 0.7773 0.4666 0.5215 0.067 Uiso 1 1 calc R . .
C15 C 0.7351(2) 0.57640(12) 0.59018(13) 0.0642(5) Uani 1 1 d . . .
H15 H 0.7677 0.5591 0.6535 0.077 Uiso 1 1 calc R . .
C16 C 0.68122(19) 0.65772(11) 0.57566(12) 0.0553(4) Uani 1 1 d . . .
H16 H 0.6788 0.6946 0.6295 0.066 Uiso 1 1 calc R . .
C20 C 0.11366(13) 0.85148(8) 0.06377(9) 0.0354(3) Uani 1 1 d . . .
C21 C 0.43408(14) 0.77329(8) 0.53777(10) 0.0379(3) Uani 1 1 d . . .
C22 C 0.31281(16) 0.72894(9) 0.50445(12) 0.0460(3) Uani 1 1 d . . .
H22 H 0.3077 0.7055 0.4410 0.055 Uiso 1 1 calc R . .
C23 C 0.19960(18) 0.71921(11) 0.56433(15) 0.0588(4) Uani 1 1 d . . .
H23 H 0.1193 0.6895 0.5408 0.071 Uiso 1 1 calc R . .
C24 C 0.2058(2) 0.75359(12) 0.65894(15) 0.0642(5) Uani 1 1 d . . .
H24 H 0.1296 0.7475 0.6990 0.077 Uiso 1 1 calc R . .
C25 C 0.3248(2) 0.79662(12) 0.69312(13) 0.0635(5) Uani 1 1 d . . .
H25 H 0.3296 0.8194 0.7569 0.076 Uiso 1 1 calc R . .
C26 C 0.43881(18) 0.80668(10) 0.63335(11) 0.0511(3) Uani 1 1 d . . .
H26 H 0.5190 0.8361 0.6577 0.061 Uiso 1 1 calc R . .
C31 C 0.67217(15) 0.84534(9) 0.50498(9) 0.0384(3) Uani 1 1 d . . .
C32 C 0.62600(19) 0.92809(10) 0.51791(12) 0.0516(4) Uani 1 1 d . . .
H32 H 0.5293 0.9397 0.5161 0.062 Uiso 1 1 calc R . .
C33 C 0.7227(2) 0.99374(11) 0.53343(14) 0.0677(4) Uani 1 1 d U . .
H33 H 0.6904 1.0490 0.5423 0.081 Uiso 1 1 calc R . .
C34 C 0.8662(2) 0.97793(14) 0.53584(14) 0.0742(5) Uani 1 1 d U . .
H34 H 0.9309 1.0222 0.5456 0.089 Uiso 1 1 calc R . .
C35 C 0.9128(2) 0.89606(14) 0.52374(14) 0.0676(4) Uani 1 1 d U . .
H35 H 1.0096 0.8850 0.5253 0.081 Uiso 1 1 calc R . .
C36 C 0.81775(16) 0.83004(11) 0.50936(11) 0.0497(3) Uani 1 1 d . . .
H36 H 0.8511 0.7748 0.5025 0.060 Uiso 1 1 calc R . .
C41 C 0.10917(14) 0.94276(9) 0.10545(10) 0.0381(3) Uani 1 1 d . . .
C42 C 0.21801(15) 1.00027(9) 0.09559(11) 0.0433(3) Uani 1 1 d . . .
H42 H 0.3020 0.9821 0.0697 0.052 Uiso 1 1 calc R . .
C43 C 0.20432(19) 1.08484(10) 0.12366(13) 0.0540(4) Uani 1 1 d . . .
H43 H 0.2783 1.1227 0.1154 0.065 Uiso 1 1 calc R . .
C44 C 0.0822(2) 1.11292(11) 0.16361(14) 0.0596(4) Uani 1 1 d . . .
H44 H 0.0730 1.1695 0.1825 0.072 Uiso 1 1 calc R . .
C45 C -0.02589(19) 1.05630(13) 0.17509(15) 0.0686(5) Uani 1 1 d . . .
H45 H -0.1083 1.0745 0.2031 0.082 Uiso 1 1 calc R . .
C46 C -0.01422(16) 0.97236(12) 0.14558(14) 0.0580(4) Uani 1 1 d . . .
H46 H -0.0897 0.9352 0.1526 0.070 Uiso 1 1 calc R . .
C51 C 0.02091(14) 0.85405(8) -0.03492(9) 0.0364(3) Uani 1 1 d . . .
C52 C 0.07137(17) 0.88793(9) -0.12096(11) 0.0448(3) Uani 1 1 d . . .
H52 H 0.1650 0.9063 -0.1208 0.054 Uiso 1 1 calc R . .
C53 C -0.01528(19) 0.89492(11) -0.20715(12) 0.0530(4) Uani 1 1 d . . .
H53 H 0.0213 0.9171 -0.2643 0.064 Uiso 1 1 calc R . .
C54 C -0.15462(19) 0.86951(11) -0.20920(12) 0.0556(4) Uani 1 1 d . . .
H54 H -0.2124 0.8744 -0.2673 0.067 Uiso 1 1 calc R . .
C55 C -0.20780(16) 0.83667(11) -0.12418(12) 0.0556(4) Uani 1 1 d . . .
H55 H -0.3020 0.8193 -0.1246 0.067 Uiso 1 1 calc R . .
C56 C -0.12075(14) 0.82951(10) -0.03794(11) 0.0464(3) Uani 1 1 d . . .
H56 H -0.1580 0.8078 0.0192 0.056 Uiso 1 1 calc R . .
C61 C 0.06213(14) 0.78117(10) 0.13257(10) 0.0425(3) Uani 1 1 d . . .
C62 C 0.04249(18) 0.69937(11) 0.09280(13) 0.0552(4) Uani 1 1 d . . .
H62 H 0.0552 0.6905 0.0257 0.066 Uiso 1 1 calc R . .
C63 C 0.0051(2) 0.63204(14) 0.15021(19) 0.0781(6) Uani 1 1 d . . .
H63 H -0.0076 0.5785 0.1217 0.094 Uiso 1 1 calc R . .
C64 C -0.0136(2) 0.64297(19) 0.2489(2) 0.0929(7) Uani 1 1 d U . .
H64 H -0.0406 0.5974 0.2875 0.111 Uiso 1 1 calc R . .
C65 C 0.0077(2) 0.7217(2) 0.29069(16) 0.0838(6) Uani 1 1 d U . .
H65 H -0.0040 0.7290 0.3582 0.101 Uiso 1 1 calc R . .
C66 C 0.04685(17) 0.79176(15) 0.23357(12) 0.0609(4) Uani 1 1 d U . .
H66 H 0.0624 0.8447 0.2632 0.073 Uiso 1 1 calc R . .
N1 N 0.62060(11) 0.80465(7) 0.30029(8) 0.0346(2) Uani 1 1 d . . .
H1 H 0.7027 0.7875 0.3230 0.041 Uiso 1 1 calc R . .
N2 N 0.35665(10) 0.82283(6) 0.12910(7) 0.0317(2) Uani 1 1 d . . .
H2 H 0.3286 0.8446 0.1831 0.038 Uiso 1 1 calc R . .
O1 O 0.39473(9) 0.82290(7) 0.33910(7) 0.0447(2) Uani 1 1 d . . .
O2 O 0.30728(11) 0.79912(9) -0.03338(7) 0.0575(3) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 O1 1.2150(15) . ?
C1 N1 1.3443(16) . ?
C1 C10 1.5793(17) . ?
C1' C2' 1.379(2) . ?
C1' C6' 1.3908(18) . ?
C1' C3 1.5234(18) . ?
C2' C3' 1.388(2) . ?
C2' H2' 0.9300 . ?
C2 O2 1.2122(16) . ?
C2 N2 1.3456(16) . ?
C2 C20 1.5689(17) . ?
C3 N1 1.4700(15) . ?
C3 C4 1.5578(16) . ?
C3 H3 0.9800 . ?
C3' C4' 1.368(2) . ?
C3' H3' 0.9300 . ?
C4 N2 1.4532(15) . ?
C4 C7' 1.5230(18) . ?
C4 H4 0.9800 . ?
C4' C5' 1.378(2) . ?
C4' H4' 0.9300 . ?
C5' C6' 1.383(2) . ?
C5' H5' 0.9300 . ?
C6' H6' 0.9300 . ?
C7' C8' 1.377(2) . ?
C7' C12' 1.3921(19) . ?
C8' C9' 1.388(2) . ?
C8' H8' 0.9300 . ?
C9' C10' 1.379(3) . ?
C9' H9' 0.9300 . ?
C10' C11' 1.369(3) . ?
C10' H10' 0.9300 . ?
C10 C31 1.5432(18) . ?
C10 C11 1.5471(18) . ?
C10 C21 1.5473(17) . ?
C11 C12 1.3768(19) . ?
C11 C16 1.393(2) . ?
C11' C12' 1.384(2) . ?
C11' H11' 0.9300 . ?
C12' H12' 0.9300 . ?
C12 C13 1.394(2) . ?
C12 H12 0.9300 . ?
C13 C14 1.367(2) . ?
C13 H13 0.9300 . ?
C14 C15 1.370(3) . ?
C14 H14 0.9300 . ?
C15 C16 1.385(2) . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
C20 C61 1.5394(19) . ?
C20 C41 1.5413(18) . ?
C20 C51 1.5487(17) . ?
C21 C26 1.389(2) . ?
C21 C22 1.392(2) . ?
C22 C23 1.386(2) . ?
C22 H22 0.9300 . ?
C23 C24 1.383(3) . ?
C23 H23 0.9300 . ?
C24 C25 1.367(3) . ?
C24 H24 0.9300 . ?
C25 C26 1.392(2) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C31 C32 1.385(2) . ?
C31 C36 1.393(2) . ?
C32 C33 1.385(2) . ?
C32 H32 0.9300 . ?
C33 C34 1.376(3) . ?
C33 H33 0.9300 . ?
C34 C35 1.372(3) . ?
C34 H34 0.9300 . ?
C35 C36 1.377(2) . ?
C35 H35 0.9300 . ?
C36 H36 0.9300 . ?
C41 C42 1.381(2) . ?
C41 C46 1.393(2) . ?
C42 C43 1.389(2) . ?
C42 H42 0.9300 . ?
C43 C44 1.375(3) . ?
C43 H43 0.9300 . ?
C44 C45 1.369(3) . ?
C44 H44 0.9300 . ?
C45 C46 1.383(3) . ?
C45 H45 0.9300 . ?
C46 H46 0.9300 . ?
C51 C52 1.386(2) . ?
C51 C56 1.390(2) . ?
C52 C53 1.385(2) . ?
C52 H52 0.9300 . ?
C53 C54 1.374(3) . ?
C53 H53 0.9300 . ?
C54 C55 1.378(3) . ?
C54 H54 0.9300 . ?
C55 C56 1.387(2) . ?
C55 H55 0.9300 . ?
C56 H56 0.9300 . ?
C61 C66 1.387(2) . ?
C61 C62 1.400(2) . ?
C62 C63 1.369(3) . ?
C62 H62 0.9300 . ?
C63 C64 1.363(4) . ?
C63 H63 0.9300 . ?
C64 C65 1.369(4) . ?
C64 H64 0.9300 . ?
C65 C66 1.404(3) . ?
C65 H65 0.9300 . ?
C66 H66 0.9300 . ?
N1 H1 0.8600 . ?
N2 H2 0.8600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 C1 N1 122.50(11) . . ?
O1 C1 C10 122.65(11) . . ?
N1 C1 C10 114.72(10) . . ?
C2' C1' C6' 117.64(13) . . ?
C2' C1' C3 123.26(12) . . ?
C6' C1' C3 119.05(12) . . ?
C1' C2' C3' 121.23(14) . . ?
C1' C2' H2' 119.4 . . ?
C3' C2' H2' 119.4 . . ?
O2 C2 N2 122.39(11) . . ?
O2 C2 C20 123.30(11) . . ?
N2 C2 C20 114.18(10) . . ?
N1 C3 C1' 114.72(10) . . ?
N1 C3 C4 114.77(10) . . ?
C1' C3 C4 112.23(10) . . ?
N1 C3 H3 104.6 . . ?
C1' C3 H3 104.6 . . ?
C4 C3 H3 104.6 . . ?
C4' C3' C2' 120.53(15) . . ?
C4' C3' H3' 119.7 . . ?
C2' C3' H3' 119.7 . . ?
N2 C4 C7' 112.86(10) . . ?
N2 C4 C3 113.01(10) . . ?
C7' C4 C3 112.11(10) . . ?
N2 C4 H4 106.1 . . ?
C7' C4 H4 106.1 . . ?
C3 C4 H4 106.1 . . ?
C3' C4' C5' 119.12(14) . . ?
C3' C4' H4' 120.4 . . ?
C5' C4' H4' 120.4 . . ?
C4' C5' C6' 120.46(14) . . ?
C4' C5' H5' 119.8 . . ?
C6' C5' H5' 119.8 . . ?
C5' C6' C1' 121.02(14) . . ?
C5' C6' H6' 119.5 . . ?
C1' C6' H6' 119.5 . . ?
C8' C7' C12' 118.91(13) . . ?
C8' C7' C4 122.37(12) . . ?
C12' C7' C4 118.71(13) . . ?
C7' C8' C9' 120.88(15) . . ?
C7' C8' H8' 119.6 . . ?
C9' C8' H8' 119.6 . . ?
C10' C9' C8' 119.73(17) . . ?
C10' C9' H9' 120.1 . . ?
C8' C9' H9' 120.1 . . ?
C11' C10' C9' 119.79(16) . . ?
C11' C10' H10' 120.1 . . ?
C9' C10' H10' 120.1 . . ?
C31 C10 C11 111.81(11) . . ?
C31 C10 C21 113.11(10) . . ?
C11 C10 C21 105.71(10) . . ?
C31 C10 C1 102.75(10) . . ?
C11 C10 C1 113.98(10) . . ?
C21 C10 C1 109.68(10) . . ?
C12 C11 C16 117.48(13) . . ?
C12 C11 C10 124.46(12) . . ?
C16 C11 C10 117.98(12) . . ?
C10' C11' C12' 120.74(16) . . ?
C10' C11' H11' 119.6 . . ?
C12' C11' H11' 119.6 . . ?
C11' C12' C7' 119.92(16) . . ?
C11' C12' H12' 120.0 . . ?
C7' C12' H12' 120.0 . . ?
C11 C12 C13 121.00(13) . . ?
C11 C12 H12 119.5 . . ?
C13 C12 H12 119.5 . . ?
C14 C13 C12 120.64(15) . . ?
C14 C13 H13 119.7 . . ?
C12 C13 H13 119.7 . . ?
C13 C14 C15 119.23(15) . . ?
C13 C14 H14 120.4 . . ?
C15 C14 H14 120.4 . . ?
C14 C15 C16 120.37(15) . . ?
C14 C15 H15 119.8 . . ?
C16 C15 H15 119.8 . . ?
C15 C16 C11 121.28(15) . . ?
C15 C16 H16 119.4 . . ?
C11 C16 H16 119.4 . . ?
C61 C20 C41 115.54(11) . . ?
C61 C20 C51 110.67(11) . . ?
C41 C20 C51 105.20(10) . . ?
C61 C20 C2 102.76(10) . . ?
C41 C20 C2 111.35(10) . . ?
C51 C20 C2 111.49(10) . . ?
C26 C21 C22 117.94(13) . . ?
C26 C21 C10 122.07(13) . . ?
C22 C21 C10 119.64(12) . . ?
C23 C22 C21 121.05(15) . . ?
C23 C22 H22 119.5 . . ?
C21 C22 H22 119.5 . . ?
C24 C23 C22 120.15(17) . . ?
C24 C23 H23 119.9 . . ?
C22 C23 H23 119.9 . . ?
C25 C24 C23 119.50(15) . . ?
C25 C24 H24 120.3 . . ?
C23 C24 H24 120.3 . . ?
C24 C25 C26 120.65(16) . . ?
C24 C25 H25 119.7 . . ?
C26 C25 H25 119.7 . . ?
C21 C26 C25 120.71(16) . . ?
C21 C26 H26 119.6 . . ?
C25 C26 H26 119.6 . . ?
C32 C31 C36 118.27(14) . . ?
C32 C31 C10 119.74(13) . . ?
C36 C31 C10 121.52(13) . . ?
C31 C32 C33 120.51(17) . . ?
C31 C32 H32 119.7 . . ?
C33 C32 H32 119.7 . . ?
C34 C33 C32 120.59(18) . . ?
C34 C33 H33 119.7 . . ?
C32 C33 H33 119.7 . . ?
C35 C34 C33 119.24(17) . . ?
C35 C34 H34 120.4 . . ?
C33 C34 H34 120.4 . . ?
C34 C35 C36 120.77(19) . . ?
C34 C35 H35 119.6 . . ?
C36 C35 H35 119.6 . . ?
C35 C36 C31 120.60(17) . . ?
C35 C36 H36 119.7 . . ?
C31 C36 H36 119.7 . . ?
C42 C41 C46 117.63(13) . . ?
C42 C41 C20 122.45(12) . . ?
C46 C41 C20 119.58(12) . . ?
C41 C42 C43 121.15(14) . . ?
C41 C42 H42 119.4 . . ?
C43 C42 H42 119.4 . . ?
C44 C43 C42 120.49(16) . . ?
C44 C43 H43 119.8 . . ?
C42 C43 H43 119.8 . . ?
C45 C44 C43 118.98(16) . . ?
C45 C44 H44 120.5 . . ?
C43 C44 H44 120.5 . . ?
C44 C45 C46 120.92(16) . . ?
C44 C45 H45 119.5 . . ?
C46 C45 H45 119.5 . . ?
C45 C46 C41 120.81(16) . . ?
C45 C46 H46 119.6 . . ?
C41 C46 H46 119.6 . . ?
C52 C51 C56 117.41(13) . . ?
C52 C51 C20 121.56(12) . . ?
C56 C51 C20 120.77(12) . . ?
C53 C52 C51 121.11(15) . . ?
C53 C52 H52 119.4 . . ?
C51 C52 H52 119.4 . . ?
C54 C53 C52 120.74(15) . . ?
C54 C53 H53 119.6 . . ?
C52 C53 H53 119.6 . . ?
C53 C54 C55 119.22(14) . . ?
C53 C54 H54 120.4 . . ?
C55 C54 H54 120.4 . . ?
C54 C55 C56 119.96(15) . . ?
C54 C55 H55 120.0 . . ?
C56 C55 H55 120.0 . . ?
C55 C56 C51 121.53(14) . . ?
C55 C56 H56 119.2 . . ?
C51 C56 H56 119.2 . . ?
C66 C61 C62 117.80(16) . . ?
C66 C61 C20 124.06(15) . . ?
C62 C61 C20 117.85(13) . . ?
C63 C62 C61 121.68(19) . . ?
C63 C62 H62 119.2 . . ?
C61 C62 H62 119.2 . . ?
C64 C63 C62 120.5(2) . . ?
C64 C63 H63 119.8 . . ?
C62 C63 H63 119.8 . . ?
C63 C64 C65 119.4(2) . . ?
C63 C64 H64 120.3 . . ?
C65 C64 H64 120.3 . . ?
C64 C65 C66 121.3(2) . . ?
C64 C65 H65 119.4 . . ?
C66 C65 H65 119.4 . . ?
C61 C66 C65 119.3(2) . . ?
C61 C66 H66 120.3 . . ?
C65 C66 H66 120.3 . . ?
C1 N1 C3 126.85(10) . . ?
C1 N1 H1 116.6 . . ?
C3 N1 H1 116.6 . . ?
C2 N2 C4 120.52(10) . . ?
C2 N2 H2 119.7 . . ?
C4 N2 H2 119.7 . . ?

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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6' C1' C2' C3' -0.2(2) . . . . ?
C3 C1' C2' C3' 177.38(16) . . . . ?
C2' C1' C3 N1 -8.72(18) . . . . ?
C6' C1' C3 N1 168.81(11) . . . . ?
C2' C1' C3 C4 124.64(14) . . . . ?
C6' C1' C3 C4 -57.84(15) . . . . ?
C1' C2' C3' C4' -0.4(3) . . . . ?
N1 C3 C4 N2 87.44(12) . . . . ?
C1' C3 C4 N2 -45.88(13) . . . . ?
N1 C3 C4 C7' -41.47(14) . . . . ?
C1' C3 C4 C7' -174.80(10) . . . . ?
C2' C3' C4' C5' 0.6(3) . . . . ?
C3' C4' C5' C6' -0.1(3) . . . . ?
C4' C5' C6' C1' -0.5(2) . . . . ?
C2' C1' C6' C5' 0.7(2) . . . . ?
C3 C1' C6' C5' -177.00(13) . . . . ?
N2 C4 C7' C8' -16.56(17) . . . . ?
C3 C4 C7' C8' 112.44(13) . . . . ?
N2 C4 C7' C12' 163.52(11) . . . . ?
C3 C4 C7' C12' -67.48(15) . . . . ?
C12' C7' C8' C9' -1.0(2) . . . . ?
C4 C7' C8' C9' 179.07(13) . . . . ?
C7' C8' C9' C10' 0.7(2) . . . . ?
C8' C9' C10' C11' 0.5(3) . . . . ?
O1 C1 C10 C31 -115.80(13) . . . . ?
N1 C1 C10 C31 60.26(13) . . . . ?
O1 C1 C10 C11 123.04(13) . . . . ?
N1 C1 C10 C11 -60.91(14) . . . . ?
O1 C1 C10 C21 4.76(17) . . . . ?
N1 C1 C10 C21 -179.19(10) . . . . ?
C31 C10 C11 C12 -121.66(14) . . . . ?
C21 C10 C11 C12 114.85(14) . . . . ?
C1 C10 C11 C12 -5.68(18) . . . . ?
C31 C10 C11 C16 61.70(16) . . . . ?
C21 C10 C11 C16 -61.79(16) . . . . ?
C1 C10 C11 C16 177.68(13) . . . . ?
C9' C10' C11' C12' -1.5(3) . . . . ?
C10' C11' C12' C7' 1.2(3) . . . . ?
C8' C7' C12' C11' 0.1(2) . . . . ?
C4 C7' C12' C11' 179.98(14) . . . . ?
C16 C11 C12 C13 0.0(2) . . . . ?
C10 C11 C12 C13 -176.64(14) . . . . ?
C11 C12 C13 C14 0.2(3) . . . . ?
C12 C13 C14 C15 -0.1(3) . . . . ?
C13 C14 C15 C16 -0.2(3) . . . . ?
C14 C15 C16 C11 0.5(3) . . . . ?
C12 C11 C16 C15 -0.3(3) . . . . ?
C10 C11 C16 C15 176.53(16) . . . . ?
O2 C2 C20 C61 112.22(15) . . . . ?
N2 C2 C20 C61 -63.74(13) . . . . ?
O2 C2 C20 C41 -123.50(14) . . . . ?
N2 C2 C20 C41 60.54(14) . . . . ?
O2 C2 C20 C51 -6.34(19) . . . . ?
N2 C2 C20 C51 177.70(11) . . . . ?
C31 C10 C21 C26 -22.77(17) . . . . ?
C11 C10 C21 C26 99.90(15) . . . . ?
C1 C10 C21 C26 -136.81(13) . . . . ?
C31 C10 C21 C22 164.31(12) . . . . ?
C11 C10 C21 C22 -73.03(14) . . . . ?
C1 C10 C21 C22 50.26(15) . . . . ?
C26 C21 C22 C23 0.7(2) . . . . ?
C10 C21 C22 C23 173.93(13) . . . . ?
C21 C22 C23 C24 -0.1(2) . . . . ?
C22 C23 C24 C25 -0.5(3) . . . . ?
C23 C24 C25 C26 0.6(3) . . . . ?
C22 C21 C26 C25 -0.7(2) . . . . ?
C10 C21 C26 C25 -173.70(14) . . . . ?
C24 C25 C26 C21 0.0(3) . . . . ?
C11 C10 C31 C32 -169.25(12) . . . . ?
C21 C10 C31 C32 -50.05(16) . . . . ?
C1 C10 C31 C32 68.11(15) . . . . ?
C11 C10 C31 C36 18.73(17) . . . . ?
C21 C10 C31 C36 137.93(13) . . . . ?
C1 C10 C31 C36 -103.91(13) . . . . ?
C36 C31 C32 C33 0.8(2) . . . . ?
C10 C31 C32 C33 -171.43(14) . . . . ?
C31 C32 C33 C34 0.3(3) . . . . ?
C32 C33 C34 C35 -0.7(3) . . . . ?
C33 C34 C35 C36 0.0(3) . . . . ?
C34 C35 C36 C31 1.2(3) . . . . ?
C32 C31 C36 C35 -1.6(2) . . . . ?
C10 C31 C36 C35 170.56(14) . . . . ?
C61 C20 C41 C42 137.33(13) . . . . ?
C51 C20 C41 C42 -100.31(14) . . . . ?
C2 C20 C41 C42 20.61(17) . . . . ?
C61 C20 C41 C46 -49.55(18) . . . . ?
C51 C20 C41 C46 72.81(16) . . . . ?
C2 C20 C41 C46 -166.27(13) . . . . ?
C46 C41 C42 C43 -0.7(2) . . . . ?
C20 C41 C42 C43 172.54(13) . . . . ?
C41 C42 C43 C44 1.1(2) . . . . ?
C42 C43 C44 C45 -0.1(3) . . . . ?
C43 C44 C45 C46 -1.1(3) . . . . ?
C44 C45 C46 C41 1.5(3) . . . . ?
C42 C41 C46 C45 -0.5(3) . . . . ?
C20 C41 C46 C45 -173.99(16) . . . . ?
C61 C20 C51 C52 -156.56(13) . . . . ?
C41 C20 C51 C52 77.98(15) . . . . ?
C2 C20 C51 C52 -42.85(17) . . . . ?
C61 C20 C51 C56 29.44(17) . . . . ?
C41 C20 C51 C56 -96.01(14) . . . . ?
C2 C20 C51 C56 143.16(13) . . . . ?
C56 C51 C52 C53 -1.6(2) . . . . ?
C20 C51 C52 C53 -175.83(13) . . . . ?
C51 C52 C53 C54 1.0(2) . . . . ?
C52 C53 C54 C55 -0.1(3) . . . . ?
C53 C54 C55 C56 -0.1(3) . . . . ?
C54 C55 C56 C51 -0.6(2) . . . . ?
C52 C51 C56 C55 1.5(2) . . . . ?
C20 C51 C56 C55 175.72(14) . . . . ?
C41 C20 C61 C66 -16.34(18) . . . . ?
C51 C20 C61 C66 -135.74(14) . . . . ?
C2 C20 C61 C66 105.13(15) . . . . ?
C41 C20 C61 C62 170.03(12) . . . . ?
C51 C20 C61 C62 50.63(16) . . . . ?
C2 C20 C61 C62 -68.51(14) . . . . ?
C66 C61 C62 C63 2.0(2) . . . . ?
C20 C61 C62 C63 176.05(15) . . . . ?
C61 C62 C63 C64 -0.3(3) . . . . ?
C62 C63 C64 C65 -1.1(3) . . . . ?
C63 C64 C65 C66 0.8(3) . . . . ?
C62 C61 C66 C65 -2.3(2) . . . . ?
C20 C61 C66 C65 -175.94(15) . . . . ?
C64 C65 C66 C61 1.0(3) . . . . ?
O1 C1 N1 C3 1.5(2) . . . . ?
C10 C1 N1 C3 -174.52(11) . . . . ?
C1' C3 N1 C1 74.79(15) . . . . ?
C4 C3 N1 C1 -57.36(16) . . . . ?
O2 C2 N2 C4 -5.5(2) . . . . ?
C20 C2 N2 C4 170.51(10) . . . . ?
C7' C4 N2 C2 -86.32(13) . . . . ?
C3 C4 N2 C2 145.15(11) . . . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        66.58
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.115
_refine_diff_density_min         -0.180
_refine_diff_density_rms         0.037
####################################################################### 
# 
# 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_6
_database_code_depnum_ccdc_archive 'CCDC 1414752'
_audit_update_record             
;
2015-07-23 deposited with the CCDC.
2015-09-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C56 H44 N2 O2'
_chemical_formula_sum            'C56 H44 N2 O2'
_chemical_formula_weight         776.93
_chemical_absolute_configuration rm

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21'
_symmetry_space_group_name_Hall  'P 2yb'

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

_cell_length_a                   13.2132(5)
_cell_length_b                   9.3519(3)
_cell_length_c                   17.3912(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 107.395(4)
_cell_angle_gamma                90.00
_cell_volume                     2050.72(13)
_cell_formula_units_Z            2
_cell_measurement_temperature    130(2)
_cell_measurement_reflns_used    4612
_cell_measurement_theta_min      3.0882
_cell_measurement_theta_max      29.0359

_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.02
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.258
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             820
_exptl_absorpt_coefficient_mu    0.076
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9476
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   
;
CrysAlisPro (Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm, Agilent Technologies 2013)
;

_diffrn_ambient_temperature      130(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.1544
_diffrn_standards_number         2
_diffrn_standards_interval_count 50
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        0
_diffrn_reflns_number            16281
_diffrn_reflns_av_R_equivalents  0.0274
_diffrn_reflns_av_sigmaI/netI    0.0467
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         3.09
_diffrn_reflns_theta_max         25.03
_reflns_number_total             7239
_reflns_number_gt                6285
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies (2013)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies (2013)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies (2013)
;
_computing_structure_solution    'SHELXS-86 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    
;
Mercury (Bruno, et al. 2002)
;
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'


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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0332P)²+0.0156P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -1.7(11)
_refine_ls_number_reflns         7239
_refine_ls_number_parameters     541
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0471
_refine_ls_R_factor_gt           0.0362
_refine_ls_wR_factor_ref         0.0726
_refine_ls_wR_factor_gt          0.0687
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_restrained_S_all      1.041
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.59480(14) 0.45596(18) 0.27568(11) 0.0166(4) Uani 1 1 d . . .
C1' C 0.26665(13) 0.55236(18) 0.06650(11) 0.0169(4) Uani 1 1 d . . .
H1' H 0.2181 0.6365 0.0508 0.020 Uiso 1 1 calc R . .
C2' C 0.32887(14) 0.52679(18) 0.00780(11) 0.0178(4) Uani 1 1 d . . .
C2 C 0.27598(14) 0.74986(18) 0.21964(11) 0.0192(4) Uani 1 1 d . . .
C3' C 0.32551(14) 0.6091(2) -0.05965(11) 0.0221(4) Uani 1 1 d . . .
H3' H 0.2815 0.6915 -0.0722 0.027 Uiso 1 1 calc R . .
C4' C 0.38706(15) 0.5696(2) -0.10827(12) 0.0273(5) Uani 1 1 d . . .
H4' H 0.3838 0.6240 -0.1551 0.033 Uiso 1 1 calc R . .
C5' C 0.45314(15) 0.4517(2) -0.08937(12) 0.0289(5) Uani 1 1 d . . .
H5' H 0.4952 0.4261 -0.1230 0.035 Uiso 1 1 calc R . .
C6' C 0.45813(14) 0.3705(2) -0.02131(11) 0.0238(5) Uani 1 1 d . . .
H6' H 0.5042 0.2904 -0.0078 0.029 Uiso 1 1 calc R . .
C7' C 0.39531(13) 0.40760(18) 0.02663(10) 0.0177(4) Uani 1 1 d . . .
C8' C 0.38793(14) 0.32939(18) 0.10118(11) 0.0177(4) Uani 1 1 d . . .
H8' H 0.4326 0.2410 0.1119 0.021 Uiso 1 1 calc R . .
C9' C 0.27259(13) 0.29667(18) 0.09076(10) 0.0167(4) Uani 1 1 d . . .
C10' C 0.23134(15) 0.1636(2) 0.09990(11) 0.0224(4) Uani 1 1 d . . .
H10' H 0.2764 0.0824 0.1137 0.027 Uiso 1 1 calc R . .
C10 C 0.70506(13) 0.53242(18) 0.29698(11) 0.0158(4) Uani 1 1 d . . .
C11 C 0.68305(14) 0.69077(18) 0.31203(11) 0.0172(4) Uani 1 1 d . . .
C11' C 0.12331(16) 0.1506(2) 0.08868(11) 0.0270(5) Uani 1 1 d . . .
H11' H 0.0943 0.0600 0.0950 0.032 Uiso 1 1 calc R . .
C12' C 0.05752(16) 0.2686(2) 0.06830(12) 0.0281(5) Uani 1 1 d . . .
H12' H -0.0166 0.2580 0.0593 0.034 Uiso 1 1 calc R . .
C12 C 0.60023(15) 0.72751(18) 0.34185(12) 0.0207(4) Uani 1 1 d . . .
H12 H 0.5535 0.6551 0.3491 0.025 Uiso 1 1 calc R . .
C13' C 0.09953(14) 0.4032(2) 0.06094(11) 0.0226(4) Uani 1 1 d . . .
H13' H 0.0546 0.4847 0.0485 0.027 Uiso 1 1 calc R . .
C13 C 0.58419(16) 0.86760(19) 0.36122(12) 0.0273(5) Uani 1 1 d . . .
H13 H 0.5272 0.8903 0.3818 0.033 Uiso 1 1 calc R . .
C14 C 0.65066(16) 0.9738(2) 0.35069(13) 0.0290(5) Uani 1 1 d . . .
H14 H 0.6394 1.0701 0.3634 0.035 Uiso 1 1 calc R . .
C14' C 0.20727(14) 0.41667(19) 0.07199(10) 0.0170(4) Uani 1 1 d . . .
C15 C 0.73378(16) 0.93968(19) 0.32153(13) 0.0289(5) Uani 1 1 d . . .
H15 H 0.7800 1.0129 0.3145 0.035 Uiso 1 1 calc R . .
C15' C 0.35233(14) 0.57464(18) 0.14996(11) 0.0174(4) Uani 1 1 d . . .
H15' H 0.4004 0.6538 0.1441 0.021 Uiso 1 1 calc R . .
C16' C 0.42034(13) 0.43572(18) 0.17328(10) 0.0162(4) Uani 1 1 d . . .
H16' H 0.4030 0.3905 0.2199 0.019 Uiso 1 1 calc R . .
C16 C 0.75061(14) 0.79877(19) 0.30231(12) 0.0230(4) Uani 1 1 d . . .
H16 H 0.8084 0.7764 0.2825 0.028 Uiso 1 1 calc R . .
C20 C 0.22899(13) 0.78636(18) 0.29019(11) 0.0172(4) Uani 1 1 d . . .
C21 C 0.77883(13) 0.46681(18) 0.37509(10) 0.0167(4) Uani 1 1 d . . .
C26 C 0.84741(14) 0.5506(2) 0.43413(11) 0.0211(4) Uani 1 1 d . . .
H26 H 0.8465 0.6516 0.4279 0.025 Uiso 1 1 calc R . .
C25 C 0.91715(15) 0.4889(2) 0.50200(12) 0.0267(5) Uani 1 1 d . . .
H25 H 0.9639 0.5479 0.5414 0.032 Uiso 1 1 calc R . .
C24 C 0.91921(15) 0.3425(2) 0.51284(12) 0.0276(5) Uani 1 1 d . . .
H24 H 0.9668 0.3004 0.5595 0.033 Uiso 1 1 calc R . .
C23 C 0.85094(15) 0.2579(2) 0.45471(13) 0.0254(5) Uani 1 1 d . . .
H23 H 0.8513 0.1571 0.4615 0.031 Uiso 1 1 calc R . .
C22 C 0.78219(15) 0.31958(19) 0.38676(11) 0.0215(4) Uani 1 1 d . . .
H22 H 0.7362 0.2600 0.3472 0.026 Uiso 1 1 calc R . .
C31 C 0.75392(13) 0.51746(18) 0.22693(11) 0.0166(4) Uani 1 1 d . . .
C32 C 0.71596(14) 0.59994(19) 0.15728(11) 0.0209(4) Uani 1 1 d . . .
H32 H 0.6640 0.6712 0.1551 0.025 Uiso 1 1 calc R . .
C33 C 0.75260(15) 0.5798(2) 0.09144(12) 0.0248(5) Uani 1 1 d . . .
H33 H 0.7236 0.6344 0.0439 0.030 Uiso 1 1 calc R . .
C34 C 0.83113(15) 0.4809(2) 0.09452(12) 0.0271(5) Uani 1 1 d . . .
H34 H 0.8562 0.4665 0.0493 0.033 Uiso 1 1 calc R . .
C35 C 0.87266(15) 0.4030(2) 0.16417(12) 0.0276(5) Uani 1 1 d . . .
H35 H 0.9286 0.3372 0.1675 0.033 Uiso 1 1 calc R . .
C36 C 0.83378(14) 0.41981(19) 0.22922(11) 0.0214(4) Uani 1 1 d . . .
H36 H 0.8623 0.3635 0.2762 0.026 Uiso 1 1 calc R . .
C41 C 0.11972(14) 0.85528(18) 0.25136(11) 0.0203(4) Uani 1 1 d . . .
C42 C 0.05111(15) 0.7987(2) 0.18140(12) 0.0295(5) Uani 1 1 d . . .
H42 H 0.0739 0.7214 0.1553 0.035 Uiso 1 1 calc R . .
C43 C -0.04998(17) 0.8533(3) 0.14912(13) 0.0385(6) Uani 1 1 d . . .
H43 H -0.0963 0.8129 0.1014 0.046 Uiso 1 1 calc R . .
C44 C -0.08364(17) 0.9662(3) 0.18617(15) 0.0445(6) Uani 1 1 d . . .
H44 H -0.1530 1.0040 0.1641 0.053 Uiso 1 1 calc R . .
C45 C -0.01585(16) 1.0240(2) 0.25561(14) 0.0391(6) Uani 1 1 d . . .
H45 H -0.0386 1.1020 0.2813 0.047 Uiso 1 1 calc R . .
C46 C 0.08502(15) 0.9688(2) 0.28799(12) 0.0265(5) Uani 1 1 d . . .
H46 H 0.1310 1.0091 0.3359 0.032 Uiso 1 1 calc R . .
C51 C 0.30282(13) 0.89867(18) 0.34605(11) 0.0176(4) Uani 1 1 d . . .
C52 C 0.33518(15) 1.02014(19) 0.31379(12) 0.0238(4) Uani 1 1 d . . .
H52 H 0.3149 1.0320 0.2570 0.029 Uiso 1 1 calc R . .
C53 C 0.39646(15) 1.1242(2) 0.36289(12) 0.0272(5) Uani 1 1 d . . .
H53 H 0.4176 1.2064 0.3395 0.033 Uiso 1 1 calc R . .
C54 C 0.42686(15) 1.1094(2) 0.44532(12) 0.0250(5) Uani 1 1 d . . .
H54 H 0.4707 1.1794 0.4789 0.030 Uiso 1 1 calc R . .
C55 C 0.39305(15) 0.99175(19) 0.47884(12) 0.0242(5) Uani 1 1 d . . .
H55 H 0.4123 0.9818 0.5358 0.029 Uiso 1 1 calc R . .
C56 C 0.33113(13) 0.88829(19) 0.42971(11) 0.0201(4) Uani 1 1 d . . .
H56 H 0.3075 0.8086 0.4535 0.024 Uiso 1 1 calc R . .
C61 C 0.21829(14) 0.65042(18) 0.33731(11) 0.0182(4) Uani 1 1 d . . .
C62 C 0.30923(15) 0.57764(18) 0.38234(11) 0.0207(4) Uani 1 1 d . . .
H62 H 0.3770 0.6137 0.3838 0.025 Uiso 1 1 calc R . .
C63 C 0.30310(16) 0.4549(2) 0.42474(11) 0.0272(5) Uani 1 1 d . . .
H63 H 0.3662 0.4078 0.4549 0.033 Uiso 1 1 calc R . .
C64 C 0.20554(16) 0.4004(2) 0.42343(12) 0.0312(5) Uani 1 1 d . . .
H64 H 0.2010 0.3155 0.4522 0.037 Uiso 1 1 calc R . .
C65 C 0.11487(17) 0.4705(2) 0.37992(12) 0.0294(5) Uani 1 1 d . . .
H65 H 0.0474 0.4345 0.3793 0.035 Uiso 1 1 calc R . .
C66 C 0.12133(14) 0.59346(19) 0.33699(11) 0.0230(4) Uani 1 1 d . . .
H66 H 0.0579 0.6396 0.3067 0.028 Uiso 1 1 calc R . .
N1 N 0.53281(11) 0.46748(15) 0.19815(9) 0.0186(3) Uani 1 1 d . . .
H1 H 0.5621 0.4954 0.1614 0.022 Uiso 1 1 calc R . .
N2 N 0.30620(11) 0.61464(15) 0.21274(9) 0.0174(3) Uani 1 1 d . . .
H2 H 0.2979 0.5494 0.2468 0.021 Uiso 1 1 calc R . .
O1 O 0.56244(10) 0.39945(14) 0.32679(7) 0.0257(3) Uani 1 1 d . . .
O2 O 0.28280(12) 0.84116(13) 0.17106(8) 0.0337(4) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 O1 1.216(2) . ?
C1 N1 1.357(2) . ?
C1 C10 1.565(2) . ?
C1' C2' 1.509(3) . ?
C1' C14' 1.510(2) . ?
C1' C15' 1.565(2) . ?
C1' H1' 1.0000 . ?
C2' C3' 1.393(3) . ?
C2' C7' 1.396(2) . ?
C2 O2 1.223(2) . ?
C2 N2 1.342(2) . ?
C2 C20 1.569(3) . ?
C3' C4' 1.387(3) . ?
C3' H3' 0.9500 . ?
C4' C5' 1.384(3) . ?
C4' H4' 0.9500 . ?
C5' C6' 1.391(3) . ?
C5' H5' 0.9500 . ?
C6' C7' 1.385(3) . ?
C6' H6' 0.9500 . ?
C7' C8' 1.517(2) . ?
C8' C9' 1.511(2) . ?
C8' C16' 1.557(2) . ?
C8' H8' 1.0000 . ?
C9' C10' 1.387(3) . ?
C9' C14' 1.394(2) . ?
C10' C11' 1.387(3) . ?
C10' H10' 0.9500 . ?
C10 C21 1.543(2) . ?
C10 C31 1.546(2) . ?
C10 C11 1.546(2) . ?
C11 C12 1.387(3) . ?
C11 C16 1.391(2) . ?
C11' C12' 1.384(3) . ?
C11' H11' 0.9500 . ?
C12' C13' 1.397(3) . ?
C12' H12' 0.9500 . ?
C12 C13 1.385(3) . ?
C12 H12 0.9500 . ?
C13' C14' 1.384(2) . ?
C13' H13' 0.9500 . ?
C13 C14 1.374(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.378(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.394(3) . ?
C15 H15 0.9500 . ?
C15' N2 1.450(2) . ?
C15' C16' 1.563(2) . ?
C15' H15' 1.0000 . ?
C16' N1 1.449(2) . ?
C16' H16' 1.0000 . ?
C16 H16 0.9500 . ?
C20 C41 1.540(2) . ?
C20 C61 1.542(2) . ?
C20 C51 1.559(2) . ?
C21 C22 1.390(2) . ?
C21 C26 1.391(2) . ?
C26 C25 1.388(3) . ?
C26 H26 0.9500 . ?
C25 C24 1.381(3) . ?
C25 H25 0.9500 . ?
C24 C23 1.384(3) . ?
C24 H24 0.9500 . ?
C23 C22 1.383(3) . ?
C23 H23 0.9500 . ?
C22 H22 0.9500 . ?
C31 C36 1.387(2) . ?
C31 C32 1.397(2) . ?
C32 C33 1.383(3) . ?
C32 H32 0.9500 . ?
C33 C34 1.379(3) . ?
C33 H33 0.9500 . ?
C34 C35 1.379(3) . ?
C34 H34 0.9500 . ?
C35 C36 1.384(3) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C41 C46 1.385(3) . ?
C41 C42 1.387(3) . ?
C42 C43 1.382(3) . ?
C42 H42 0.9500 . ?
C43 C44 1.378(3) . ?
C43 H43 0.9500 . ?
C44 C45 1.381(3) . ?
C44 H44 0.9500 . ?
C45 C46 1.382(3) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C51 C52 1.390(3) . ?
C51 C56 1.393(2) . ?
C52 C53 1.385(3) . ?
C52 H52 0.9500 . ?
C53 C54 1.375(3) . ?
C53 H53 0.9500 . ?
C54 C55 1.380(3) . ?
C54 H54 0.9500 . ?
C55 C56 1.385(3) . ?
C55 H55 0.9500 . ?
C56 H56 0.9500 . ?
C61 C66 1.386(3) . ?
C61 C62 1.399(2) . ?
C62 C63 1.380(3) . ?
C62 H62 0.9500 . ?
C63 C64 1.380(3) . ?
C63 H63 0.9500 . ?
C64 C65 1.377(3) . ?
C64 H64 0.9500 . ?
C65 C66 1.387(3) . ?
C65 H65 0.9500 . ?
C66 H66 0.9500 . ?
N1 H1 0.8800 . ?
N2 H2 0.8800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 C1 N1 121.41(16) . . ?
O1 C1 C10 122.10(15) . . ?
N1 C1 C10 116.22(15) . . ?
C2' C1' C14' 107.94(14) . . ?
C2' C1' C15' 105.02(13) . . ?
C14' C1' C15' 107.38(14) . . ?
C2' C1' H1' 112.0 . . ?
C14' C1' H1' 112.0 . . ?
C15' C1' H1' 112.0 . . ?
C3' C2' C7' 119.91(18) . . ?
C3' C2' C1' 126.55(17) . . ?
C7' C2' C1' 113.55(16) . . ?
O2 C2 N2 120.70(17) . . ?
O2 C2 C20 121.08(15) . . ?
N2 C2 C20 118.21(16) . . ?
C4' C3' C2' 119.26(18) . . ?
C4' C3' H3' 120.4 . . ?
C2' C3' H3' 120.4 . . ?
C5' C4' C3' 120.75(19) . . ?
C5' C4' H4' 119.6 . . ?
C3' C4' H4' 119.6 . . ?
C4' C5' C6' 120.19(19) . . ?
C4' C5' H5' 119.9 . . ?
C6' C5' H5' 119.9 . . ?
C7' C6' C5' 119.43(18) . . ?
C7' C6' H6' 120.3 . . ?
C5' C6' H6' 120.3 . . ?
C6' C7' C2' 120.45(17) . . ?
C6' C7' C8' 126.66(16) . . ?
C2' C7' C8' 112.88(16) . . ?
C9' C8' C7' 108.38(14) . . ?
C9' C8' C16' 104.52(14) . . ?
C7' C8' C16' 107.94(14) . . ?
C9' C8' H8' 111.9 . . ?
C7' C8' H8' 111.9 . . ?
C16' C8' H8' 111.9 . . ?
C10' C9' C14' 120.83(17) . . ?
C10' C9' C8' 125.79(16) . . ?
C14' C9' C8' 113.37(15) . . ?
C11' C10' C9' 119.05(18) . . ?
C11' C10' H10' 120.5 . . ?
C9' C10' H10' 120.5 . . ?
C21 C10 C31 110.79(13) . . ?
C21 C10 C11 109.46(13) . . ?
C31 C10 C11 111.35(14) . . ?
C21 C10 C1 108.97(14) . . ?
C31 C10 C1 110.53(13) . . ?
C11 C10 C1 105.59(13) . . ?
C12 C11 C16 118.18(16) . . ?
C12 C11 C10 120.65(15) . . ?
C16 C11 C10 120.97(16) . . ?
C12' C11' C10' 120.51(18) . . ?
C12' C11' H11' 119.7 . . ?
C10' C11' H11' 119.7 . . ?
C11' C12' C13' 120.38(18) . . ?
C11' C12' H12' 119.8 . . ?
C13' C12' H12' 119.8 . . ?
C13 C12 C11 121.37(17) . . ?
C13 C12 H12 119.3 . . ?
C11 C12 H12 119.3 . . ?
C14' C13' C12' 119.30(18) . . ?
C14' C13' H13' 120.3 . . ?
C12' C13' H13' 120.3 . . ?
C14 C13 C12 120.08(19) . . ?
C14 C13 H13 120.0 . . ?
C12 C13 H13 120.0 . . ?
C13 C14 C15 119.55(18) . . ?
C13 C14 H14 120.2 . . ?
C15 C14 H14 120.2 . . ?
C13' C14' C9' 119.91(17) . . ?
C13' C14' C1' 126.86(16) . . ?
C9' C14' C1' 113.23(15) . . ?
C14 C15 C16 120.62(18) . . ?
C14 C15 H15 119.7 . . ?
C16 C15 H15 119.7 . . ?
N2 C15' C16' 110.96(14) . . ?
N2 C15' C1' 112.48(14) . . ?
C16' C15' C1' 109.30(13) . . ?
N2 C15' H15' 108.0 . . ?
C16' C15' H15' 108.0 . . ?
C1' C15' H15' 108.0 . . ?
N1 C16' C8' 112.46(14) . . ?
N1 C16' C15' 111.47(14) . . ?
C8' C16' C15' 108.88(13) . . ?
N1 C16' H16' 108.0 . . ?
C8' C16' H16' 108.0 . . ?
C15' C16' H16' 108.0 . . ?
C11 C16 C15 120.20(18) . . ?
C11 C16 H16 119.9 . . ?
C15 C16 H16 119.9 . . ?
C41 C20 C61 110.81(14) . . ?
C41 C20 C51 108.73(14) . . ?
C61 C20 C51 111.34(14) . . ?
C41 C20 C2 106.63(14) . . ?
C61 C20 C2 110.90(14) . . ?
C51 C20 C2 108.27(14) . . ?
C22 C21 C26 117.72(16) . . ?
C22 C21 C10 120.44(15) . . ?
C26 C21 C10 121.77(15) . . ?
C25 C26 C21 120.91(17) . . ?
C25 C26 H26 119.5 . . ?
C21 C26 H26 119.5 . . ?
C24 C25 C26 120.64(18) . . ?
C24 C25 H25 119.7 . . ?
C26 C25 H25 119.7 . . ?
C25 C24 C23 118.98(18) . . ?
C25 C24 H24 120.5 . . ?
C23 C24 H24 120.5 . . ?
C22 C23 C24 120.29(17) . . ?
C22 C23 H23 119.9 . . ?
C24 C23 H23 119.9 . . ?
C23 C22 C21 121.45(17) . . ?
C23 C22 H22 119.3 . . ?
C21 C22 H22 119.3 . . ?
C36 C31 C32 117.47(17) . . ?
C36 C31 C10 122.02(15) . . ?
C32 C31 C10 120.47(15) . . ?
C33 C32 C31 121.27(17) . . ?
C33 C32 H32 119.4 . . ?
C31 C32 H32 119.4 . . ?
C34 C33 C32 120.31(18) . . ?
C34 C33 H33 119.8 . . ?
C32 C33 H33 119.8 . . ?
C35 C34 C33 119.05(18) . . ?
C35 C34 H34 120.5 . . ?
C33 C34 H34 120.5 . . ?
C34 C35 C36 120.71(18) . . ?
C34 C35 H35 119.6 . . ?
C36 C35 H35 119.6 . . ?
C35 C36 C31 121.08(18) . . ?
C35 C36 H36 119.5 . . ?
C31 C36 H36 119.5 . . ?
C46 C41 C42 118.46(18) . . ?
C46 C41 C20 120.99(16) . . ?
C42 C41 C20 120.42(17) . . ?
C43 C42 C41 121.0(2) . . ?
C43 C42 H42 119.5 . . ?
C41 C42 H42 119.5 . . ?
C44 C43 C42 120.0(2) . . ?
C44 C43 H43 120.0 . . ?
C42 C43 H43 120.0 . . ?
C43 C44 C45 119.5(2) . . ?
C43 C44 H44 120.2 . . ?
C45 C44 H44 120.2 . . ?
C44 C45 C46 120.3(2) . . ?
C44 C45 H45 119.8 . . ?
C46 C45 H45 119.8 . . ?
C45 C46 C41 120.7(2) . . ?
C45 C46 H46 119.7 . . ?
C41 C46 H46 119.7 . . ?
C52 C51 C56 117.36(16) . . ?
C52 C51 C20 120.64(16) . . ?
C56 C51 C20 121.75(16) . . ?
C53 C52 C51 121.27(18) . . ?
C53 C52 H52 119.4 . . ?
C51 C52 H52 119.4 . . ?
C54 C53 C52 120.44(18) . . ?
C54 C53 H53 119.8 . . ?
C52 C53 H53 119.8 . . ?
C53 C54 C55 119.34(17) . . ?
C53 C54 H54 120.3 . . ?
C55 C54 H54 120.3 . . ?
C54 C55 C56 120.16(18) . . ?
C54 C55 H55 119.9 . . ?
C56 C55 H55 119.9 . . ?
C55 C56 C51 121.35(17) . . ?
C55 C56 H56 119.3 . . ?
C51 C56 H56 119.3 . . ?
C66 C61 C62 116.96(17) . . ?
C66 C61 C20 123.11(15) . . ?
C62 C61 C20 119.92(16) . . ?
C63 C62 C61 121.74(18) . . ?
C63 C62 H62 119.1 . . ?
C61 C62 H62 119.1 . . ?
C62 C63 C64 120.14(18) . . ?
C62 C63 H63 119.9 . . ?
C64 C63 H63 119.9 . . ?
C65 C64 C63 119.21(19) . . ?
C65 C64 H64 120.4 . . ?
C63 C64 H64 120.4 . . ?
C64 C65 C66 120.47(19) . . ?
C64 C65 H65 119.8 . . ?
C66 C65 H65 119.8 . . ?
C61 C66 C65 121.46(18) . . ?
C61 C66 H66 119.3 . . ?
C65 C66 H66 119.3 . . ?
C1 N1 C16' 122.76(15) . . ?
C1 N1 H1 118.6 . . ?
C16' N1 H1 118.6 . . ?
C2 N2 C15' 120.92(15) . . ?
C2 N2 H2 119.5 . . ?
C15' N2 H2 119.5 . . ?

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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C14' C1' C2' C3' 125.90(18) . . . . ?
C15' C1' C2' C3' -119.77(18) . . . . ?
C14' C1' C2' C7' -54.47(18) . . . . ?
C15' C1' C2' C7' 59.86(18) . . . . ?
C7' C2' C3' C4' 1.3(3) . . . . ?
C1' C2' C3' C4' -179.13(16) . . . . ?
C2' C3' C4' C5' -1.5(3) . . . . ?
C3' C4' C5' C6' 0.4(3) . . . . ?
C4' C5' C6' C7' 0.9(3) . . . . ?
C5' C6' C7' C2' -1.1(3) . . . . ?
C5' C6' C7' C8' 178.03(17) . . . . ?
C3' C2' C7' C6' 0.0(2) . . . . ?
C1' C2' C7' C6' -179.61(15) . . . . ?
C3' C2' C7' C8' -179.23(15) . . . . ?
C1' C2' C7' C8' 1.1(2) . . . . ?
C6' C7' C8' C9' -126.54(18) . . . . ?
C2' C7' C8' C9' 52.69(18) . . . . ?
C6' C7' C8' C16' 120.80(18) . . . . ?
C2' C7' C8' C16' -59.97(18) . . . . ?
C7' C8' C9' C10' 128.02(18) . . . . ?
C16' C8' C9' C10' -117.06(18) . . . . ?
C7' C8' C9' C14' -53.35(19) . . . . ?
C16' C8' C9' C14' 61.57(18) . . . . ?
C14' C9' C10' C11' 1.1(3) . . . . ?
C8' C9' C10' C11' 179.67(17) . . . . ?
O1 C1 C10 C21 25.8(2) . . . . ?
N1 C1 C10 C21 -160.14(15) . . . . ?
O1 C1 C10 C31 147.74(16) . . . . ?
N1 C1 C10 C31 -38.2(2) . . . . ?
O1 C1 C10 C11 -91.73(19) . . . . ?
N1 C1 C10 C11 82.37(18) . . . . ?
C21 C10 C11 C12 -87.23(19) . . . . ?
C31 C10 C11 C12 149.93(16) . . . . ?
C1 C10 C11 C12 29.9(2) . . . . ?
C21 C10 C11 C16 87.5(2) . . . . ?
C31 C10 C11 C16 -35.3(2) . . . . ?
C1 C10 C11 C16 -155.33(16) . . . . ?
C9' C10' C11' C12' 0.3(3) . . . . ?
C10' C11' C12' C13' -1.8(3) . . . . ?
C16 C11 C12 C13 0.3(3) . . . . ?
C10 C11 C12 C13 175.21(17) . . . . ?
C11' C12' C13' C14' 1.8(3) . . . . ?
C11 C12 C13 C14 0.3(3) . . . . ?
C12 C13 C14 C15 -0.6(3) . . . . ?
C12' C13' C14' C9' -0.4(3) . . . . ?
C12' C13' C14' C1' 180.00(17) . . . . ?
C10' C9' C14' C13' -1.1(3) . . . . ?
C8' C9' C14' C13' -179.78(16) . . . . ?
C10' C9' C14' C1' 178.57(15) . . . . ?
C8' C9' C14' C1' -0.1(2) . . . . ?
C2' C1' C14' C13' -126.49(18) . . . . ?
C15' C1' C14' C13' 120.76(19) . . . . ?
C2' C1' C14' C9' 53.90(18) . . . . ?
C15' C1' C14' C9' -58.86(19) . . . . ?
C13 C14 C15 C16 0.3(3) . . . . ?
C2' C1' C15' N2 174.36(14) . . . . ?
C14' C1' C15' N2 -70.91(18) . . . . ?
C2' C1' C15' C16' -61.91(17) . . . . ?
C14' C1' C15' C16' 52.81(18) . . . . ?
C9' C8' C16' N1 173.59(14) . . . . ?
C7' C8' C16' N1 -71.18(17) . . . . ?
C9' C8' C16' C15' -62.36(17) . . . . ?
C7' C8' C16' C15' 52.87(18) . . . . ?
N2 C15' C16' N1 -104.39(16) . . . . ?
C1' C15' C16' N1 131.00(15) . . . . ?
N2 C15' C16' C8' 130.97(15) . . . . ?
C1' C15' C16' C8' 6.36(19) . . . . ?
C12 C11 C16 C15 -0.6(3) . . . . ?
C10 C11 C16 C15 -175.50(17) . . . . ?
C14 C15 C16 C11 0.3(3) . . . . ?
O2 C2 C20 C41 53.4(2) . . . . ?
N2 C2 C20 C41 -125.03(16) . . . . ?
O2 C2 C20 C61 174.09(16) . . . . ?
N2 C2 C20 C61 -4.3(2) . . . . ?
O2 C2 C20 C51 -63.5(2) . . . . ?
N2 C2 C20 C51 118.14(16) . . . . ?
C31 C10 C21 C22 -78.8(2) . . . . ?
C11 C10 C21 C22 158.07(17) . . . . ?
C1 C10 C21 C22 43.1(2) . . . . ?
C31 C10 C21 C26 98.13(19) . . . . ?
C11 C10 C21 C26 -25.0(2) . . . . ?
C1 C10 C21 C26 -140.05(17) . . . . ?
C22 C21 C26 C25 0.4(3) . . . . ?
C10 C21 C26 C25 -176.56(17) . . . . ?
C21 C26 C25 C24 -0.7(3) . . . . ?
C26 C25 C24 C23 0.3(3) . . . . ?
C25 C24 C23 C22 0.3(3) . . . . ?
C24 C23 C22 C21 -0.5(3) . . . . ?
C26 C21 C22 C23 0.2(3) . . . . ?
C10 C21 C22 C23 177.20(16) . . . . ?
C21 C10 C31 C36 18.8(2) . . . . ?
C11 C10 C31 C36 140.87(16) . . . . ?
C1 C10 C31 C36 -102.10(18) . . . . ?
C21 C10 C31 C32 -163.32(15) . . . . ?
C11 C10 C31 C32 -41.2(2) . . . . ?
C1 C10 C31 C32 75.78(19) . . . . ?
C36 C31 C32 C33 3.3(3) . . . . ?
C10 C31 C32 C33 -174.65(16) . . . . ?
C31 C32 C33 C34 -2.6(3) . . . . ?
C32 C33 C34 C35 -0.3(3) . . . . ?
C33 C34 C35 C36 2.3(3) . . . . ?
C34 C35 C36 C31 -1.5(3) . . . . ?
C32 C31 C36 C35 -1.3(3) . . . . ?
C10 C31 C36 C35 176.67(16) . . . . ?
C61 C20 C41 C46 97.8(2) . . . . ?
C51 C20 C41 C46 -24.9(2) . . . . ?
C2 C20 C41 C46 -141.40(17) . . . . ?
C61 C20 C41 C42 -78.0(2) . . . . ?
C51 C20 C41 C42 159.34(17) . . . . ?
C2 C20 C41 C42 42.8(2) . . . . ?
C46 C41 C42 C43 -0.5(3) . . . . ?
C20 C41 C42 C43 175.38(18) . . . . ?
C41 C42 C43 C44 0.5(3) . . . . ?
C42 C43 C44 C45 -0.1(3) . . . . ?
C43 C44 C45 C46 -0.2(3) . . . . ?
C44 C45 C46 C41 0.2(3) . . . . ?
C42 C41 C46 C45 0.2(3) . . . . ?
C20 C41 C46 C45 -175.68(18) . . . . ?
C41 C20 C51 C52 -66.8(2) . . . . ?
C61 C20 C51 C52 170.89(16) . . . . ?
C2 C20 C51 C52 48.7(2) . . . . ?
C41 C20 C51 C56 107.48(18) . . . . ?
C61 C20 C51 C56 -14.9(2) . . . . ?
C2 C20 C51 C56 -137.04(17) . . . . ?
C56 C51 C52 C53 2.3(3) . . . . ?
C20 C51 C52 C53 176.80(17) . . . . ?
C51 C52 C53 C54 0.0(3) . . . . ?
C52 C53 C54 C55 -1.9(3) . . . . ?
C53 C54 C55 C56 1.5(3) . . . . ?
C54 C55 C56 C51 1.0(3) . . . . ?
C52 C51 C56 C55 -2.8(3) . . . . ?
C20 C51 C56 C55 -177.22(16) . . . . ?
C41 C20 C61 C66 5.7(2) . . . . ?
C51 C20 C61 C66 126.85(18) . . . . ?
C2 C20 C61 C66 -112.52(19) . . . . ?
C41 C20 C61 C62 -175.09(16) . . . . ?
C51 C20 C61 C62 -53.9(2) . . . . ?
C2 C20 C61 C62 66.7(2) . . . . ?
C66 C61 C62 C63 -0.1(3) . . . . ?
C20 C61 C62 C63 -179.38(17) . . . . ?
C61 C62 C63 C64 0.1(3) . . . . ?
C62 C63 C64 C65 -0.5(3) . . . . ?
C63 C64 C65 C66 0.9(3) . . . . ?
C62 C61 C66 C65 0.5(3) . . . . ?
C20 C61 C66 C65 179.73(17) . . . . ?
C64 C65 C66 C61 -0.9(3) . . . . ?
O1 C1 N1 C16' 10.3(3) . . . . ?
C10 C1 N1 C16' -163.82(15) . . . . ?
C8' C16' N1 C1 -128.34(17) . . . . ?
C15' C16' N1 C1 109.05(18) . . . . ?
O2 C2 N2 C15' 2.9(3) . . . . ?
C20 C2 N2 C15' -178.65(14) . . . . ?
C16' C15' N2 C2 157.40(15) . . . . ?
C1' C15' N2 C2 -79.81(19) . . . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.03
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.136
_refine_diff_density_min         -0.177
_refine_diff_density_rms         0.034
