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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
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# Crystallographic Data Centre (CCDC).
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data_hjb97m
_database_code_depnum_ccdc_archive 'CCDC 1058828'
_audit_update_record             
;
2015-04-09 deposited with the CCDC.
2015-05-18 downloaded from the CCDC.
;
_audit_creation_date             2014-09-25
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.09.19 svn.r3010 for OlexSys, GUI svn.r4874)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C53 H33 N O4, C3 D6 O'
_chemical_formula_sum            'C56 H33 D6 N O5'
_chemical_formula_weight         811.92
_chemical_melting_point          ?
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'
D D 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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.7410(12)
_cell_length_b                   16.6787(16)
_cell_length_c                   20.596(2)
_cell_angle_alpha                102.918(2)
_cell_angle_beta                 90.565(2)
_cell_angle_gamma                106.517(2)
_cell_volume                     4077.3(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7573
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      23.909
_cell_measurement_theta_min      2.409
_shelx_estimated_absorpt_T_max   0.990
_shelx_estimated_absorpt_T_min   0.977
_exptl_absorpt_coefficient_mu    0.083
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.323
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1688
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_exptl_special_details           
;
 The data collection nominally covered a full sphere of reciprocal space by
 a combination of 5 sets of ω scans each set at different φ and/or
 2θ angles and each scan (20 s exposure) covering -0.300° degrees in ω.
 The crystal to detector distance was 4.956 cm.
;
_diffrn_reflns_av_R_equivalents  0.0868
_diffrn_reflns_av_unetI/netI     0.1164
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            37306
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        23.250
_diffrn_reflns_theta_max         23.256
_diffrn_reflns_theta_min         1.310
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           35.0
_diffrn_source_power             1.575
_diffrn_source_voltage           45.0
_diffrn_special_details          ?
_reflns_number_gt                6440
_reflns_number_total             11544
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v6.45A (Bruker, 2003)'
_computing_data_collection       'SMART v5.631 (Bruker, 2003)'
_computing_data_reduction        'SAINT v6.45A (Bruker, 2003)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2008)'
_refine_diff_density_max         0.326
_refine_diff_density_min         -0.264
_refine_diff_density_rms         0.041
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.867
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1121
_refine_ls_number_reflns         11544
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1079
_refine_ls_R_factor_gt           0.0504
_refine_ls_restrained_S_all      0.867
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0238P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0824
_refine_ls_wR_factor_ref         0.0971
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C3A(H3A), C6A(H6A), C3B(H3B), C6B(H6B)
2.b Aromatic/amide H refined with riding coordinates:
 C11A(H11A), C12A(H12A), C13A(H13A), C14A(H14A), C17A(H17A), C18A(H18A),
 C19A(H19A), C20A(H20A), C23A(H23A), C24A(H24A), C25A(H25A), C26A(H26A),
 C27A(H27A), C29A(H29A), C30A(H30A), C31A(H31A), C32A(H32A), C33A(H33A),
 C36A(H36A), C37A(H37A), C38A(H38A), C39A(H39A), C41A(H41A), C44A(H44A),
 C45A(H45A), C46A(H46A), C47A(H47A), C49A(H49A), C50A(H50A), C52A(H52A),
 C53A(H53A), C11B(H11B), C12B(H12B), C13B(H13B), C14B(H14B), C17B(H17B),
 C18B(H18B), C19B(H19B), C20B(H20B), C23B(H23B), C24B(H24B), C25B(H25B),
 C26B(H26B), C27B(H27B), C29B(H29B), C30B(H30B), C31B(H31B), C32B(H32B),
 C33B(H33B), C36B(H36B), C37B(H37B), C38B(H38B), C39B(H39B), C41B(H41B),
 C44B(H44B), C45B(H45B), C46B(H46B), C47B(H47B), C49B(H49B), C50B(H50B),
 C52B(H52B), C53B(H53B)
2.c Idealised Me refined as rotating group:
 C2S(D2SA,D2SB,D2SC), C3S(D3SA,D3SB,D3SC), C5S(D5SA,D5SB,D5SC), C6S(D6SA,D6SB,
 D6SC)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1A O 0.21889(18) 0.04679(14) 0.37971(11) 0.0366(6) Uani 1 1 d . . . . .
O2A O 0.31280(19) 0.02691(14) 0.11708(11) 0.0386(6) Uani 1 1 d . . . . .
O3A O 0.40122(17) 0.29974(14) 0.24811(10) 0.0317(6) Uani 1 1 d . . . . .
O4A O 0.53077(18) 0.17513(14) 0.09570(10) 0.0349(6) Uani 1 1 d . . . . .
N1A N 0.3566(2) 0.17037(16) 0.17076(13) 0.0267(7) Uani 1 1 d . . . . .
C1A C 0.2203(3) 0.0744(2) 0.33028(17) 0.0280(9) Uani 1 1 d . . . . .
C2A C 0.2043(2) 0.0259(2) 0.25601(15) 0.0257(8) Uani 1 1 d . . . . .
C3A C 0.3240(3) 0.07160(19) 0.23945(15) 0.0263(8) Uani 1 1 d . . . . .
H3A H 0.3771 0.0414 0.2500 0.032 Uiso 1 1 calc R . . . .
C4A C 0.3291(3) 0.0818(2) 0.16829(17) 0.0296(9) Uani 1 1 d . . . . .
C5A C 0.3746(3) 0.2215(2) 0.23520(16) 0.0258(8) Uani 1 1 d . . . . .
C6A C 0.3527(3) 0.16426(19) 0.28357(15) 0.0245(8) Uani 1 1 d . . . . .
H6A H 0.4189 0.1769 0.3149 0.029 Uiso 1 1 calc R . . . .
C7A C 0.2489(2) 0.16724(19) 0.32292(15) 0.0240(8) Uani 1 1 d . . . . .
C8A C 0.1570(2) 0.1549(2) 0.27046(15) 0.0228(8) Uani 1 1 d . . . . .
C9A C 0.1310(2) 0.0729(2) 0.23166(15) 0.0232(8) Uani 1 1 d . . . . .
C10A C 0.0550(3) 0.0453(2) 0.17342(15) 0.0256(8) Uani 1 1 d . . . . .
C11A C 0.0256(3) -0.0389(2) 0.13229(16) 0.0335(9) Uani 1 1 d . . . . .
H11A H 0.0593 -0.0794 0.1419 0.040 Uiso 1 1 calc R . . . .
C12A C -0.0503(3) -0.0633(2) 0.07904(17) 0.0442(10) Uani 1 1 d . . . . .
H12A H -0.0687 -0.1202 0.0519 0.053 Uiso 1 1 calc R . . . .
C13A C -0.1007(3) -0.0050(2) 0.06446(18) 0.0464(11) Uani 1 1 d . . . . .
H13A H -0.1555 -0.0229 0.0283 0.056 Uiso 1 1 calc R . . . .
C14A C -0.0720(3) 0.0783(2) 0.10183(16) 0.0367(9) Uani 1 1 d . . . . .
H14A H -0.1055 0.1179 0.0904 0.044 Uiso 1 1 calc R . . . .
C15A C 0.0065(3) 0.1057(2) 0.15692(16) 0.0298(9) Uani 1 1 d . . . . .
C16A C 0.0382(3) 0.1946(2) 0.19670(15) 0.0283(9) Uani 1 1 d . . . . .
C17A C 0.0011(3) 0.2584(2) 0.17786(17) 0.0362(9) Uani 1 1 d . . . . .
H17A H -0.0492 0.2427 0.1396 0.043 Uiso 1 1 calc R . . . .
C18A C 0.0356(3) 0.3427(2) 0.21317(17) 0.0384(10) Uani 1 1 d . . . . .
H18A H 0.0111 0.3850 0.1986 0.046 Uiso 1 1 calc R . . . .
C19A C 0.1070(3) 0.3659(2) 0.27085(16) 0.0325(9) Uani 1 1 d . . . . .
H19A H 0.1290 0.4237 0.2965 0.039 Uiso 1 1 calc R . . . .
C20A C 0.1448(3) 0.3056(2) 0.29002(15) 0.0287(9) Uani 1 1 d . . . . .
H20A H 0.1937 0.3224 0.3290 0.034 Uiso 1 1 calc R . . . .
C21A C 0.1136(3) 0.2190(2) 0.25387(15) 0.0256(8) Uani 1 1 d . . . . .
C22A C 0.1743(3) -0.0707(2) 0.24532(15) 0.0273(8) Uani 1 1 d . . . . .
C23A C 0.2340(3) -0.1197(2) 0.20920(17) 0.0406(10) Uani 1 1 d . . . . .
H23A H 0.2934 -0.0932 0.1862 0.049 Uiso 1 1 calc R . . . .
C24A C 0.2090(3) -0.2069(2) 0.20588(19) 0.0491(11) Uani 1 1 d . . . . .
H24A H 0.2505 -0.2400 0.1803 0.059 Uiso 1 1 calc R . . . .
C25A C 0.1242(3) -0.2458(2) 0.23969(19) 0.0472(11) Uani 1 1 d . . . . .
H25A H 0.1082 -0.3053 0.2384 0.057 Uiso 1 1 calc R . . . .
C26A C 0.0626(3) -0.1982(2) 0.27532(17) 0.0414(10) Uani 1 1 d . . . . .
H26A H 0.0033 -0.2252 0.2982 0.050 Uiso 1 1 calc R . . . .
C27A C 0.0869(3) -0.1110(2) 0.27797(16) 0.0331(9) Uani 1 1 d . . . . .
H27A H 0.0435 -0.0785 0.3022 0.040 Uiso 1 1 calc R . . . .
C28A C 0.2644(3) 0.2333(2) 0.38822(16) 0.0278(8) Uani 1 1 d . . . . .
C29A C 0.1812(3) 0.2232(2) 0.43131(16) 0.0339(9) Uani 1 1 d . . . . .
H29A H 0.1166 0.1759 0.4188 0.041 Uiso 1 1 calc R . . . .
C30A C 0.1913(3) 0.2813(2) 0.49225(16) 0.0395(10) Uani 1 1 d . . . . .
H30A H 0.1336 0.2743 0.5213 0.047 Uiso 1 1 calc R . . . .
C31A C 0.2858(3) 0.3497(2) 0.51068(17) 0.0396(10) Uani 1 1 d . . . . .
H31A H 0.2928 0.3898 0.5524 0.048 Uiso 1 1 calc R . . . .
C32A C 0.3699(3) 0.3600(2) 0.46889(16) 0.0357(9) Uani 1 1 d . . . . .
H32A H 0.4351 0.4066 0.4822 0.043 Uiso 1 1 calc R . . . .
C33A C 0.3594(3) 0.3022(2) 0.40722(15) 0.0297(9) Uani 1 1 d . . . . .
H33A H 0.4170 0.3098 0.3781 0.036 Uiso 1 1 calc R . . . .
C34A C 0.3603(3) 0.2024(2) 0.11141(15) 0.0271(8) Uani 1 1 d . . . . .
C35A C 0.4497(3) 0.2046(2) 0.07342(16) 0.0283(9) Uani 1 1 d . . . . .
C36A C 0.4525(3) 0.2343(2) 0.01607(16) 0.0310(9) Uani 1 1 d . . . . .
H36A H 0.5136 0.2365 -0.0102 0.037 Uiso 1 1 calc R . . . .
C37A C 0.3669(3) 0.2606(2) -0.00313(16) 0.0340(9) Uani 1 1 d . . . . .
H37A H 0.3692 0.2805 -0.0430 0.041 Uiso 1 1 calc R . . . .
C38A C 0.2774(3) 0.2587(2) 0.03445(16) 0.0367(10) Uani 1 1 d . . . . .
H38A H 0.2184 0.2769 0.0207 0.044 Uiso 1 1 calc R . . . .
C39A C 0.2754(3) 0.2299(2) 0.09218(17) 0.0355(9) Uani 1 1 d . . . . .
H39A H 0.2149 0.2290 0.1189 0.043 Uiso 1 1 calc R . . . .
C40A C 0.6322(3) 0.1964(2) 0.06682(16) 0.0305(9) Uani 1 1 d . . . . .
C41A C 0.7027(3) 0.2766(2) 0.08879(15) 0.0282(9) Uani 1 1 d . . . . .
H41A H 0.6837 0.3176 0.1229 0.034 Uiso 1 1 calc R . . . .
C42A C 0.8047(3) 0.2990(2) 0.06054(16) 0.0303(9) Uani 1 1 d . . . . .
C43A C 0.8832(3) 0.3845(2) 0.08089(15) 0.0278(8) Uani 1 1 d . . . . .
C44A C 0.8629(3) 0.4517(2) 0.12931(15) 0.0321(9) Uani 1 1 d . . . . .
H44A H 0.7957 0.4419 0.1501 0.039 Uiso 1 1 calc R . . . .
C45A C 0.9394(3) 0.5310(2) 0.14660(17) 0.0398(10) Uani 1 1 d . . . . .
H45A H 0.9245 0.5757 0.1792 0.048 Uiso 1 1 calc R . . . .
C46A C 1.0390(3) 0.5470(2) 0.11710(18) 0.0447(10) Uani 1 1 d . . . . .
H46A H 1.0915 0.6022 0.1294 0.054 Uiso 1 1 calc R . . . .
C47A C 1.0603(3) 0.4823(2) 0.07010(17) 0.0421(10) Uani 1 1 d . . . . .
H47A H 1.1284 0.4929 0.0503 0.051 Uiso 1 1 calc R . . . .
C48A C 0.9834(3) 0.4009(2) 0.05084(16) 0.0319(9) Uani 1 1 d . . . . .
C49A C 1.0051(3) 0.3350(2) -0.00025(17) 0.0404(10) Uani 1 1 d . . . . .
H49A H 1.0725 0.3469 -0.0207 0.049 Uiso 1 1 calc R . . . .
C50A C 0.9319(3) 0.2566(2) -0.01987(16) 0.0370(9) Uani 1 1 d . . . . .
H50A H 0.9479 0.2145 -0.0544 0.044 Uiso 1 1 calc R . . . .
C51A C 0.8299(3) 0.2356(2) 0.01054(16) 0.0316(9) Uani 1 1 d . . . . .
C52A C 0.7546(3) 0.1534(2) -0.00957(16) 0.0376(10) Uani 1 1 d . . . . .
H52A H 0.7721 0.1110 -0.0432 0.045 Uiso 1 1 calc R . . . .
C53A C 0.6560(3) 0.1327(2) 0.01828(16) 0.0352(9) Uani 1 1 d . . . . .
H53A H 0.6056 0.0767 0.0048 0.042 Uiso 1 1 calc R . . . .
O1B O 0.23290(19) 0.56770(14) 0.23627(10) 0.0355(6) Uani 1 1 d . . . . .
O2B O 0.59061(18) 0.44716(14) 0.16767(11) 0.0351(6) Uani 1 1 d . . . . .
O3B O 0.54341(17) 0.49598(14) 0.39028(11) 0.0350(6) Uani 1 1 d . . . . .
O4B O 0.66191(18) 0.33605(14) 0.26406(11) 0.0356(6) Uani 1 1 d . . . . .
N1B N 0.5935(2) 0.48156(16) 0.28233(12) 0.0261(7) Uani 1 1 d . . . . .
C1B C 0.3238(3) 0.5660(2) 0.25075(16) 0.0284(9) Uani 1 1 d . . . . .
C2B C 0.4171(3) 0.5552(2) 0.20533(15) 0.0241(8) Uani 1 1 d . . . . .
C3B C 0.4308(3) 0.4733(2) 0.22379(15) 0.0265(8) Uani 1 1 d . . . . .
H3B H 0.3749 0.4206 0.1974 0.032 Uiso 1 1 calc R . . . .
C4B C 0.5454(3) 0.4637(2) 0.21770(17) 0.0261(8) Uani 1 1 d . . . . .
C5B C 0.5203(3) 0.48934(19) 0.33165(17) 0.0252(8) Uani 1 1 d . . . . .
C6B C 0.4127(3) 0.4867(2) 0.29913(14) 0.0251(8) Uani 1 1 d . . . . .
H6B H 0.3522 0.4376 0.3073 0.030 Uiso 1 1 calc R . . . .
C7B C 0.3811(3) 0.5728(2) 0.31936(15) 0.0260(8) Uani 1 1 d . . . . .
C8B C 0.4826(3) 0.6455(2) 0.31323(16) 0.0264(8) Uani 1 1 d . . . . .
C9B C 0.5067(3) 0.63166(19) 0.24790(15) 0.0254(8) Uani 1 1 d . . . . .
C10B C 0.6091(3) 0.6784(2) 0.22717(15) 0.0260(8) Uani 1 1 d . . . . .
C11B C 0.6452(3) 0.6527(2) 0.16350(16) 0.0308(9) Uani 1 1 d . . . . .
H11B H 0.5988 0.6052 0.1315 0.037 Uiso 1 1 calc R . . . .
C12B C 0.7465(3) 0.6953(2) 0.14726(17) 0.0410(10) Uani 1 1 d . . . . .
H12B H 0.7708 0.6763 0.1047 0.049 Uiso 1 1 calc R . . . .
C13B C 0.8133(3) 0.7659(2) 0.19251(18) 0.0478(11) Uani 1 1 d . . . . .
H13B H 0.8819 0.7970 0.1803 0.057 Uiso 1 1 calc R . . . .
C14B C 0.7810(3) 0.7909(2) 0.25494(18) 0.0435(10) Uani 1 1 d . . . . .
H14B H 0.8288 0.8388 0.2858 0.052 Uiso 1 1 calc R . . . .
C15B C 0.6792(3) 0.7481(2) 0.27495(16) 0.0325(9) Uani 1 1 d . . . . .
C16B C 0.6467(3) 0.7707(2) 0.34274(15) 0.0279(9) Uani 1 1 d . . . . .
C17B C 0.7098(3) 0.8436(2) 0.39043(17) 0.0377(10) Uani 1 1 d . . . . .
H17B H 0.7733 0.8806 0.3774 0.045 Uiso 1 1 calc R . . . .
C18B C 0.6826(3) 0.8625(2) 0.45445(17) 0.0390(10) Uani 1 1 d . . . . .
H18B H 0.7270 0.9123 0.4853 0.047 Uiso 1 1 calc R . . . .
C19B C 0.5911(3) 0.8100(2) 0.47489(17) 0.0368(10) Uani 1 1 d . . . . .
H19B H 0.5731 0.8234 0.5199 0.044 Uiso 1 1 calc R . . . .
C20B C 0.5255(3) 0.7382(2) 0.43054(15) 0.0325(9) Uani 1 1 d . . . . .
H20B H 0.4627 0.7023 0.4451 0.039 Uiso 1 1 calc R . . . .
C21B C 0.5510(3) 0.7177(2) 0.36331(15) 0.0276(8) Uani 1 1 d . . . . .
C22B C 0.3923(2) 0.5544(2) 0.13423(15) 0.0249(8) Uani 1 1 d . . . . .
C23B C 0.3939(2) 0.4869(2) 0.08120(16) 0.0294(9) Uani 1 1 d . . . . .
H23B H 0.4126 0.4386 0.0893 0.035 Uiso 1 1 calc R . . . .
C24B C 0.3681(3) 0.4900(2) 0.01659(16) 0.0351(9) Uani 1 1 d . . . . .
H24B H 0.3692 0.4433 -0.0193 0.042 Uiso 1 1 calc R . . . .
C25B C 0.3412(3) 0.5589(2) 0.00303(17) 0.0340(9) Uani 1 1 d . . . . .
H25B H 0.3248 0.5606 -0.0416 0.041 Uiso 1 1 calc R . . . .
C26B C 0.3385(3) 0.6262(2) 0.05627(16) 0.0339(9) Uani 1 1 d . . . . .
H26B H 0.3187 0.6741 0.0481 0.041 Uiso 1 1 calc R . . . .
C27B C 0.3642(2) 0.6238(2) 0.12064(16) 0.0284(9) Uani 1 1 d . . . . .
H27B H 0.3626 0.6704 0.1565 0.034 Uiso 1 1 calc R . . . .
C28B C 0.3103(3) 0.5815(2) 0.37782(16) 0.0293(9) Uani 1 1 d . . . . .
C29B C 0.2478(3) 0.6381(2) 0.38476(16) 0.0372(10) Uani 1 1 d . . . . .
H29B H 0.2509 0.6728 0.3536 0.045 Uiso 1 1 calc R . . . .
C30B C 0.1794(3) 0.6442(2) 0.43815(18) 0.0467(11) Uani 1 1 d . . . . .
H30B H 0.1365 0.6831 0.4433 0.056 Uiso 1 1 calc R . . . .
C31B C 0.1759(3) 0.5928(3) 0.48274(18) 0.0478(11) Uani 1 1 d . . . . .
H31B H 0.1295 0.5963 0.5184 0.057 Uiso 1 1 calc R . . . .
C32B C 0.2375(3) 0.5375(2) 0.47659(18) 0.0519(11) Uani 1 1 d . . . . .
H32B H 0.2347 0.5032 0.5080 0.062 Uiso 1 1 calc R . . . .
C33B C 0.3044(3) 0.5314(2) 0.42414(16) 0.0390(10) Uani 1 1 d . . . . .
H33B H 0.3470 0.4924 0.4198 0.047 Uiso 1 1 calc R . . . .
C34B C 0.7058(3) 0.4876(2) 0.29808(15) 0.0283(9) Uani 1 1 d . . . . .
C35B C 0.7385(3) 0.4149(2) 0.29324(16) 0.0300(9) Uani 1 1 d . . . . .
C36B C 0.8447(3) 0.4211(2) 0.31257(16) 0.0371(10) Uani 1 1 d . . . . .
H36B H 0.8667 0.3706 0.3094 0.045 Uiso 1 1 calc R . . . .
C37B C 0.9192(3) 0.5014(2) 0.33664(16) 0.0390(10) Uani 1 1 d . . . . .
H37B H 0.9923 0.5060 0.3506 0.047 Uiso 1 1 calc R . . . .
C38B C 0.8883(3) 0.5748(2) 0.34050(16) 0.0393(10) Uani 1 1 d . . . . .
H38B H 0.9403 0.6297 0.3565 0.047 Uiso 1 1 calc R . . . .
C39B C 0.7816(3) 0.5687(2) 0.32102(16) 0.0342(9) Uani 1 1 d . . . . .
H39B H 0.7600 0.6192 0.3232 0.041 Uiso 1 1 calc R . . . .
C40B C 0.6473(3) 0.2696(2) 0.29654(17) 0.0301(9) Uani 1 1 d . . . . .
C41B C 0.6262(3) 0.1886(2) 0.25649(16) 0.0302(9) Uani 1 1 d . . . . .
H41B H 0.6307 0.1811 0.2096 0.036 Uiso 1 1 calc R . . . .
C42B C 0.5977(3) 0.1162(2) 0.28435(16) 0.0311(9) Uani 1 1 d . . . . .
C43B C 0.5742(3) 0.0288(2) 0.24381(17) 0.0316(9) Uani 1 1 d . . . . .
C44B C 0.5836(3) 0.0102(2) 0.17430(17) 0.0380(10) Uani 1 1 d . . . . .
H44B H 0.6026 0.0559 0.1522 0.046 Uiso 1 1 calc R . . . .
C45B C 0.5658(3) -0.0726(2) 0.13811(18) 0.0436(10) Uani 1 1 d . . . . .
H45B H 0.5749 -0.0834 0.0916 0.052 Uiso 1 1 calc R . . . .
C46B C 0.5344(3) -0.1411(2) 0.16878(19) 0.0467(11) Uani 1 1 d . . . . .
H46B H 0.5214 -0.1984 0.1432 0.056 Uiso 1 1 calc R . . . .
C47B C 0.5222(3) -0.1254(2) 0.2363(2) 0.0432(10) Uani 1 1 d . . . . .
H47B H 0.4998 -0.1725 0.2569 0.052 Uiso 1 1 calc R . . . .
C48B C 0.5422(3) -0.0407(2) 0.27578(18) 0.0357(9) Uani 1 1 d . . . . .
C49B C 0.5335(3) -0.0252(2) 0.34623(18) 0.0412(10) Uani 1 1 d . . . . .
H49B H 0.5100 -0.0723 0.3668 0.049 Uiso 1 1 calc R . . . .
C50B C 0.5585(3) 0.0560(2) 0.38360(18) 0.0410(10) Uani 1 1 d . . . . .
H50B H 0.5539 0.0650 0.4306 0.049 Uiso 1 1 calc R . . . .
C51B C 0.5920(3) 0.1295(2) 0.35504(17) 0.0339(9) Uani 1 1 d . . . . .
C52B C 0.6174(3) 0.2144(2) 0.39357(17) 0.0363(9) Uani 1 1 d . . . . .
H52B H 0.6162 0.2238 0.4407 0.044 Uiso 1 1 calc R . . . .
C53B C 0.6440(3) 0.2843(2) 0.36573(17) 0.0356(9) Uani 1 1 d . . . . .
H53B H 0.6597 0.3411 0.3928 0.043 Uiso 1 1 calc R . . . .
O1S O 0.0474(2) 0.7777(2) 0.42789(15) 0.0817(10) Uani 1 1 d . . . . .
C1S C 0.1009(4) 0.8559(3) 0.4472(2) 0.0681(14) Uani 1 1 d . . . . .
C2S C 0.0435(4) 0.9210(3) 0.4643(2) 0.0813(15) Uani 1 1 d . . . . .
D2SA D -0.0359 0.8934 0.4556 0.122 Uiso 1 1 calc GR . . . .
D2SB D 0.0671 0.9632 0.4371 0.122 Uiso 1 1 calc GR . . . .
D2SC D 0.0605 0.9500 0.5118 0.122 Uiso 1 1 calc GR . . . .
C3S C 0.2247(3) 0.8831(3) 0.4532(3) 0.107(2) Uani 1 1 d . . . . .
D3SA D 0.2505 0.8322 0.4402 0.161 Uiso 1 1 calc GR . . . .
D3SB D 0.2517 0.9130 0.4996 0.161 Uiso 1 1 calc GR . . . .
D3SC D 0.2524 0.9219 0.4238 0.161 Uiso 1 1 calc GR . . . .
O2S O 0.9460(2) 0.0372(2) 0.36559(14) 0.0752(10) Uani 1 1 d . . . . .
C4S C 0.8954(3) 0.0714(3) 0.3354(2) 0.0544(12) Uani 1 1 d . . . . .
C5S C 0.8353(3) 0.0241(3) 0.2703(2) 0.0699(14) Uani 1 1 d . . . . .
D5SA D 0.8743 -0.0151 0.2466 0.105 Uiso 1 1 calc GR . . . .
D5SB D 0.8303 0.0650 0.2438 0.105 Uiso 1 1 calc GR . . . .
D5SC D 0.7612 -0.0091 0.2774 0.105 Uiso 1 1 calc GR . . . .
C6S C 0.8897(3) 0.1610(3) 0.3633(2) 0.0711(14) Uani 1 1 d . . . . .
D6SA D 0.9216 0.1810 0.4097 0.107 Uiso 1 1 calc GR . . . .
D6SB D 0.8129 0.1611 0.3620 0.107 Uiso 1 1 calc GR . . . .
D6SC D 0.9310 0.1994 0.3367 0.107 Uiso 1 1 calc GR . . . .


_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
O1A C1A 1.205(3) . ?
O2A C4A 1.204(3) . ?
O3A C5A 1.217(3) . ?
O4A C35A 1.379(4) . ?
O4A C40A 1.414(4) . ?
N1A C4A 1.407(4) . ?
N1A C5A 1.385(4) . ?
N1A C34A 1.436(4) . ?
C1A C2A 1.543(4) . ?
C1A C7A 1.530(4) . ?
C2A C3A 1.577(4) . ?
C2A C9A 1.523(4) . ?
C2A C22A 1.511(4) . ?
C3A H3A 1.0000 . ?
C3A C4A 1.513(4) . ?
C3A C6A 1.547(4) . ?
C5A C6A 1.504(4) . ?
C6A H6A 1.0000 . ?
C6A C7A 1.565(4) . ?
C7A C8A 1.523(4) . ?
C7A C28A 1.507(4) . ?
C8A C9A 1.367(4) . ?
C8A C21A 1.435(4) . ?
C9A C10A 1.437(4) . ?
C10A C11A 1.412(4) . ?
C10A C15A 1.420(4) . ?
C11A H11A 0.9500 . ?
C11A C12A 1.364(4) . ?
C12A H12A 0.9500 . ?
C12A C13A 1.389(5) . ?
C13A H13A 0.9500 . ?
C13A C14A 1.372(4) . ?
C14A H14A 0.9500 . ?
C14A C15A 1.407(4) . ?
C15A C16A 1.463(4) . ?
C16A C17A 1.404(4) . ?
C16A C21A 1.420(4) . ?
C17A H17A 0.9500 . ?
C17A C18A 1.373(4) . ?
C18A H18A 0.9500 . ?
C18A C19A 1.401(4) . ?
C19A H19A 0.9500 . ?
C19A C20A 1.359(4) . ?
C20A H20A 0.9500 . ?
C20A C21A 1.410(4) . ?
C22A C23A 1.376(4) . ?
C22A C27A 1.391(4) . ?
C23A H23A 0.9500 . ?
C23A C24A 1.384(4) . ?
C24A H24A 0.9500 . ?
C24A C25A 1.375(5) . ?
C25A H25A 0.9500 . ?
C25A C26A 1.374(5) . ?
C26A H26A 0.9500 . ?
C26A C27A 1.387(4) . ?
C27A H27A 0.9500 . ?
C28A C29A 1.386(4) . ?
C28A C33A 1.392(4) . ?
C29A H29A 0.9500 . ?
C29A C30A 1.383(4) . ?
C30A H30A 0.9500 . ?
C30A C31A 1.382(4) . ?
C31A H31A 0.9500 . ?
C31A C32A 1.377(4) . ?
C32A H32A 0.9500 . ?
C32A C33A 1.392(4) . ?
C33A H33A 0.9500 . ?
C34A C35A 1.385(4) . ?
C34A C39A 1.375(4) . ?
C35A C36A 1.376(4) . ?
C36A H36A 0.9500 . ?
C36A C37A 1.371(4) . ?
C37A H37A 0.9500 . ?
C37A C38A 1.381(4) . ?
C38A H38A 0.9500 . ?
C38A C39A 1.376(4) . ?
C39A H39A 0.9500 . ?
C40A C41A 1.356(4) . ?
C40A C53A 1.391(4) . ?
C41A H41A 0.9500 . ?
C41A C42A 1.415(4) . ?
C42A C43A 1.457(4) . ?
C42A C51A 1.412(4) . ?
C43A C44A 1.409(4) . ?
C43A C48A 1.408(4) . ?
C44A H44A 0.9500 . ?
C44A C45A 1.370(4) . ?
C45A H45A 0.9500 . ?
C45A C46A 1.394(4) . ?
C46A H46A 0.9500 . ?
C46A C47A 1.371(5) . ?
C47A H47A 0.9500 . ?
C47A C48A 1.398(4) . ?
C48A C49A 1.433(4) . ?
C49A H49A 0.9500 . ?
C49A C50A 1.343(4) . ?
C50A H50A 0.9500 . ?
C50A C51A 1.435(4) . ?
C51A C52A 1.402(4) . ?
C52A H52A 0.9500 . ?
C52A C53A 1.371(4) . ?
C53A H53A 0.9500 . ?
O1B C1B 1.203(4) . ?
O2B C4B 1.202(3) . ?
O3B C5B 1.213(3) . ?
O4B C35B 1.396(4) . ?
O4B C40B 1.388(4) . ?
N1B C4B 1.392(4) . ?
N1B C5B 1.396(4) . ?
N1B C34B 1.434(4) . ?
C1B C2B 1.546(4) . ?
C1B C7B 1.550(4) . ?
C2B C3B 1.550(4) . ?
C2B C9B 1.534(4) . ?
C2B C22B 1.492(4) . ?
C3B H3B 1.0000 . ?
C3B C4B 1.517(4) . ?
C3B C6B 1.547(4) . ?
C5B C6B 1.505(4) . ?
C6B H6B 1.0000 . ?
C6B C7B 1.569(4) . ?
C7B C8B 1.529(4) . ?
C7B C28B 1.517(4) . ?
C8B C9B 1.367(4) . ?
C8B C21B 1.450(4) . ?
C9B C10B 1.440(4) . ?
C10B C11B 1.410(4) . ?
C10B C15B 1.413(4) . ?
C11B H11B 0.9500 . ?
C11B C12B 1.370(4) . ?
C12B H12B 0.9500 . ?
C12B C13B 1.379(4) . ?
C13B H13B 0.9500 . ?
C13B C14B 1.366(4) . ?
C14B H14B 0.9500 . ?
C14B C15B 1.406(4) . ?
C15B C16B 1.459(4) . ?
C16B C17B 1.409(4) . ?
C16B C21B 1.418(4) . ?
C17B H17B 0.9500 . ?
C17B C18B 1.358(4) . ?
C18B H18B 0.9500 . ?
C18B C19B 1.378(4) . ?
C19B H19B 0.9500 . ?
C19B C20B 1.376(4) . ?
C20B H20B 0.9500 . ?
C20B C21B 1.414(4) . ?
C22B C23B 1.387(4) . ?
C22B C27B 1.387(4) . ?
C23B H23B 0.9500 . ?
C23B C24B 1.383(4) . ?
C24B H24B 0.9500 . ?
C24B C25B 1.372(4) . ?
C25B H25B 0.9500 . ?
C25B C26B 1.392(4) . ?
C26B H26B 0.9500 . ?
C26B C27B 1.375(4) . ?
C27B H27B 0.9500 . ?
C28B C29B 1.383(4) . ?
C28B C33B 1.391(4) . ?
C29B H29B 0.9500 . ?
C29B C30B 1.413(4) . ?
C30B H30B 0.9500 . ?
C30B C31B 1.382(5) . ?
C31B H31B 0.9500 . ?
C31B C32B 1.358(5) . ?
C32B H32B 0.9500 . ?
C32B C33B 1.387(4) . ?
C33B H33B 0.9500 . ?
C34B C35B 1.374(4) . ?
C34B C39B 1.395(4) . ?
C35B C36B 1.376(4) . ?
C36B H36B 0.9500 . ?
C36B C37B 1.383(4) . ?
C37B H37B 0.9500 . ?
C37B C38B 1.373(4) . ?
C38B H38B 0.9500 . ?
C38B C39B 1.384(4) . ?
C39B H39B 0.9500 . ?
C40B C41B 1.367(4) . ?
C40B C53B 1.394(4) . ?
C41B H41B 0.9500 . ?
C41B C42B 1.409(4) . ?
C42B C43B 1.453(4) . ?
C42B C51B 1.429(4) . ?
C43B C44B 1.409(4) . ?
C43B C48B 1.423(4) . ?
C44B H44B 0.9500 . ?
C44B C45B 1.368(4) . ?
C45B H45B 0.9500 . ?
C45B C46B 1.390(5) . ?
C46B H46B 0.9500 . ?
C46B C47B 1.375(4) . ?
C47B H47B 0.9500 . ?
C47B C48B 1.414(4) . ?
C48B C49B 1.427(4) . ?
C49B H49B 0.9500 . ?
C49B C50B 1.346(4) . ?
C50B H50B 0.9500 . ?
C50B C51B 1.436(4) . ?
C51B C52B 1.404(4) . ?
C52B H52B 0.9500 . ?
C52B C53B 1.371(4) . ?
C53B H53B 0.9500 . ?
O1S C1S 1.257(5) . ?
C1S C2S 1.457(6) . ?
C1S C3S 1.508(6) . ?
C2S D2SA 0.9800 . ?
C2S D2SB 0.9800 . ?
C2S D2SC 0.9800 . ?
C3S D3SA 0.9800 . ?
C3S D3SB 0.9800 . ?
C3S D3SC 0.9800 . ?
O2S C4S 1.220(4) . ?
C4S C5S 1.473(5) . ?
C4S C6S 1.498(5) . ?
C5S D5SA 0.9800 . ?
C5S D5SB 0.9800 . ?
C5S D5SC 0.9800 . ?
C6S D6SA 0.9800 . ?
C6S D6SB 0.9800 . ?
C6S D6SC 0.9800 . ?

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
C35A O4A C40A 116.3(2) . . ?
C4A N1A C34A 122.1(3) . . ?
C5A N1A C4A 113.4(3) . . ?
C5A N1A C34A 124.5(3) . . ?
O1A C1A C2A 129.5(3) . . ?
O1A C1A C7A 130.2(3) . . ?
C7A C1A C2A 100.1(3) . . ?
C1A C2A C3A 95.0(2) . . ?
C9A C2A C1A 97.8(2) . . ?
C9A C2A C3A 105.6(3) . . ?
C22A C2A C1A 113.7(3) . . ?
C22A C2A C3A 115.8(3) . . ?
C22A C2A C9A 123.9(3) . . ?
C2A C3A H3A 111.2 . . ?
C4A C3A C2A 112.8(3) . . ?
C4A C3A H3A 111.2 . . ?
C4A C3A C6A 105.3(3) . . ?
C6A C3A C2A 104.9(2) . . ?
C6A C3A H3A 111.2 . . ?
O2A C4A N1A 123.6(3) . . ?
O2A C4A C3A 128.8(3) . . ?
N1A C4A C3A 107.6(3) . . ?
O3A C5A N1A 123.6(3) . . ?
O3A C5A C6A 127.6(3) . . ?
N1A C5A C6A 108.7(3) . . ?
C3A C6A H6A 110.9 . . ?
C3A C6A C7A 104.9(2) . . ?
C5A C6A C3A 105.0(2) . . ?
C5A C6A H6A 110.9 . . ?
C5A C6A C7A 113.8(3) . . ?
C7A C6A H6A 110.9 . . ?
C1A C7A C6A 95.6(2) . . ?
C8A C7A C1A 98.0(2) . . ?
C8A C7A C6A 105.7(2) . . ?
C28A C7A C1A 114.1(3) . . ?
C28A C7A C6A 117.7(3) . . ?
C28A C7A C8A 121.1(3) . . ?
C9A C8A C7A 109.0(3) . . ?
C9A C8A C21A 122.0(3) . . ?
C21A C8A C7A 128.2(3) . . ?
C8A C9A C2A 108.9(3) . . ?
C8A C9A C10A 121.6(3) . . ?
C10A C9A C2A 129.2(3) . . ?
C11A C10A C9A 123.2(3) . . ?
C11A C10A C15A 118.6(3) . . ?
C15A C10A C9A 118.2(3) . . ?
C10A C11A H11A 119.4 . . ?
C12A C11A C10A 121.2(3) . . ?
C12A C11A H11A 119.4 . . ?
C11A C12A H12A 119.9 . . ?
C11A C12A C13A 120.1(3) . . ?
C13A C12A H12A 119.9 . . ?
C12A C13A H13A 119.7 . . ?
C14A C13A C12A 120.5(3) . . ?
C14A C13A H13A 119.7 . . ?
C13A C14A H14A 119.6 . . ?
C13A C14A C15A 120.9(3) . . ?
C15A C14A H14A 119.6 . . ?
C10A C15A C16A 120.2(3) . . ?
C14A C15A C10A 118.6(3) . . ?
C14A C15A C16A 121.2(3) . . ?
C17A C16A C15A 121.8(3) . . ?
C17A C16A C21A 118.4(3) . . ?
C21A C16A C15A 119.7(3) . . ?
C16A C17A H17A 119.1 . . ?
C18A C17A C16A 121.9(3) . . ?
C18A C17A H17A 119.1 . . ?
C17A C18A H18A 120.2 . . ?
C17A C18A C19A 119.5(3) . . ?
C19A C18A H18A 120.2 . . ?
C18A C19A H19A 120.1 . . ?
C20A C19A C18A 119.9(3) . . ?
C20A C19A H19A 120.1 . . ?
C19A C20A H20A 119.0 . . ?
C19A C20A C21A 122.1(3) . . ?
C21A C20A H20A 119.0 . . ?
C16A C21A C8A 118.3(3) . . ?
C20A C21A C8A 123.4(3) . . ?
C20A C21A C16A 118.2(3) . . ?
C23A C22A C2A 123.3(3) . . ?
C23A C22A C27A 118.6(3) . . ?
C27A C22A C2A 118.0(3) . . ?
C22A C23A H23A 119.5 . . ?
C22A C23A C24A 121.0(3) . . ?
C24A C23A H23A 119.5 . . ?
C23A C24A H24A 120.0 . . ?
C25A C24A C23A 120.0(4) . . ?
C25A C24A H24A 120.0 . . ?
C24A C25A H25A 120.1 . . ?
C26A C25A C24A 119.9(4) . . ?
C26A C25A H25A 120.1 . . ?
C25A C26A H26A 119.9 . . ?
C25A C26A C27A 120.1(3) . . ?
C27A C26A H26A 119.9 . . ?
C22A C27A H27A 119.8 . . ?
C26A C27A C22A 120.4(3) . . ?
C26A C27A H27A 119.8 . . ?
C29A C28A C7A 118.1(3) . . ?
C29A C28A C33A 119.3(3) . . ?
C33A C28A C7A 122.6(3) . . ?
C28A C29A H29A 119.6 . . ?
C30A C29A C28A 120.7(3) . . ?
C30A C29A H29A 119.6 . . ?
C29A C30A H30A 120.2 . . ?
C31A C30A C29A 119.6(3) . . ?
C31A C30A H30A 120.2 . . ?
C30A C31A H31A 119.8 . . ?
C32A C31A C30A 120.4(3) . . ?
C32A C31A H31A 119.8 . . ?
C31A C32A H32A 120.0 . . ?
C31A C32A C33A 120.1(3) . . ?
C33A C32A H32A 120.0 . . ?
C28A C33A H33A 120.1 . . ?
C32A C33A C28A 119.8(3) . . ?
C32A C33A H33A 120.1 . . ?
C35A C34A N1A 119.3(3) . . ?
C39A C34A N1A 120.3(3) . . ?
C39A C34A C35A 120.4(3) . . ?
O4A C35A C34A 116.8(3) . . ?
C36A C35A O4A 123.9(3) . . ?
C36A C35A C34A 119.3(3) . . ?
C35A C36A H36A 120.0 . . ?
C37A C36A C35A 119.9(3) . . ?
C37A C36A H36A 120.0 . . ?
C36A C37A H37A 119.4 . . ?
C36A C37A C38A 121.2(3) . . ?
C38A C37A H37A 119.4 . . ?
C37A C38A H38A 120.6 . . ?
C39A C38A C37A 118.8(3) . . ?
C39A C38A H38A 120.6 . . ?
C34A C39A C38A 120.4(3) . . ?
C34A C39A H39A 119.8 . . ?
C38A C39A H39A 119.8 . . ?
C41A C40A O4A 118.8(3) . . ?
C41A C40A C53A 123.2(3) . . ?
C53A C40A O4A 118.0(3) . . ?
C40A C41A H41A 120.2 . . ?
C40A C41A C42A 119.6(3) . . ?
C42A C41A H41A 120.2 . . ?
C41A C42A C43A 122.4(3) . . ?
C51A C42A C41A 118.2(3) . . ?
C51A C42A C43A 119.4(3) . . ?
C44A C43A C42A 122.8(3) . . ?
C48A C43A C42A 118.7(3) . . ?
C48A C43A C44A 118.5(3) . . ?
C43A C44A H44A 119.8 . . ?
C45A C44A C43A 120.5(3) . . ?
C45A C44A H44A 119.8 . . ?
C44A C45A H45A 119.5 . . ?
C44A C45A C46A 120.9(3) . . ?
C46A C45A H45A 119.5 . . ?
C45A C46A H46A 120.3 . . ?
C47A C46A C45A 119.4(3) . . ?
C47A C46A H46A 120.3 . . ?
C46A C47A H47A 119.5 . . ?
C46A C47A C48A 121.0(3) . . ?
C48A C47A H47A 119.5 . . ?
C43A C48A C49A 120.0(3) . . ?
C47A C48A C43A 119.6(3) . . ?
C47A C48A C49A 120.4(3) . . ?
C48A C49A H49A 119.3 . . ?
C50A C49A C48A 121.3(3) . . ?
C50A C49A H49A 119.3 . . ?
C49A C50A H50A 119.5 . . ?
C49A C50A C51A 121.0(3) . . ?
C51A C50A H50A 119.5 . . ?
C42A C51A C50A 119.5(3) . . ?
C52A C51A C42A 119.8(3) . . ?
C52A C51A C50A 120.7(3) . . ?
C51A C52A H52A 119.3 . . ?
C53A C52A C51A 121.4(3) . . ?
C53A C52A H52A 119.3 . . ?
C40A C53A H53A 121.0 . . ?
C52A C53A C40A 117.9(3) . . ?
C52A C53A H53A 121.0 . . ?
C40B O4B C35B 118.1(3) . . ?
C4B N1B C5B 113.5(3) . . ?
C4B N1B C34B 124.4(3) . . ?
C5B N1B C34B 122.0(3) . . ?
O1B C1B C2B 129.6(3) . . ?
O1B C1B C7B 130.6(3) . . ?
C2B C1B C7B 99.7(3) . . ?
C1B C2B C3B 97.1(2) . . ?
C9B C2B C1B 95.7(2) . . ?
C9B C2B C3B 106.5(3) . . ?
C22B C2B C1B 114.0(3) . . ?
C22B C2B C3B 120.1(3) . . ?
C22B C2B C9B 118.8(3) . . ?
C2B C3B H3B 110.7 . . ?
C4B C3B C2B 114.4(3) . . ?
C4B C3B H3B 110.7 . . ?
C4B C3B C6B 105.6(3) . . ?
C6B C3B C2B 104.4(2) . . ?
C6B C3B H3B 110.7 . . ?
O2B C4B N1B 124.7(3) . . ?
O2B C4B C3B 128.2(3) . . ?
N1B C4B C3B 107.1(3) . . ?
O3B C5B N1B 123.4(3) . . ?
O3B C5B C6B 128.0(3) . . ?
N1B C5B C6B 108.6(3) . . ?
C3B C6B H6B 110.5 . . ?
C3B C6B C7B 106.0(2) . . ?
C5B C6B C3B 104.4(3) . . ?
C5B C6B H6B 110.5 . . ?
C5B C6B C7B 114.7(3) . . ?
C7B C6B H6B 110.5 . . ?
C1B C7B C6B 96.8(2) . . ?
C8B C7B C1B 95.1(2) . . ?
C8B C7B C6B 107.0(3) . . ?
C28B C7B C1B 114.8(3) . . ?
C28B C7B C6B 116.6(3) . . ?
C28B C7B C8B 121.8(3) . . ?
C9B C8B C7B 107.9(3) . . ?
C9B C8B C21B 121.0(3) . . ?
C21B C8B C7B 131.0(3) . . ?
C8B C9B C2B 110.0(3) . . ?
C8B C9B C10B 122.1(3) . . ?
C10B C9B C2B 127.5(3) . . ?
C11B C10B C9B 122.5(3) . . ?
C11B C10B C15B 119.4(3) . . ?
C15B C10B C9B 117.9(3) . . ?
C10B C11B H11B 119.6 . . ?
C12B C11B C10B 120.7(3) . . ?
C12B C11B H11B 119.6 . . ?
C11B C12B H12B 119.9 . . ?
C11B C12B C13B 120.2(3) . . ?
C13B C12B H12B 119.9 . . ?
C12B C13B H13B 120.0 . . ?
C14B C13B C12B 120.1(3) . . ?
C14B C13B H13B 120.0 . . ?
C13B C14B H14B 118.9 . . ?
C13B C14B C15B 122.1(3) . . ?
C15B C14B H14B 118.9 . . ?
C10B C15B C16B 119.9(3) . . ?
C14B C15B C10B 117.4(3) . . ?
C14B C15B C16B 122.6(3) . . ?
C17B C16B C15B 121.8(3) . . ?
C17B C16B C21B 117.7(3) . . ?
C21B C16B C15B 120.4(3) . . ?
C16B C17B H17B 119.0 . . ?
C18B C17B C16B 122.0(3) . . ?
C18B C17B H17B 119.0 . . ?
C17B C18B H18B 119.8 . . ?
C17B C18B C19B 120.3(3) . . ?
C19B C18B H18B 119.8 . . ?
C18B C19B H19B 119.8 . . ?
C20B C19B C18B 120.4(3) . . ?
C20B C19B H19B 119.8 . . ?
C19B C20B H20B 119.8 . . ?
C19B C20B C21B 120.4(3) . . ?
C21B C20B H20B 119.8 . . ?
C16B C21B C8B 117.7(3) . . ?
C20B C21B C8B 123.2(3) . . ?
C20B C21B C16B 119.1(3) . . ?
C23B C22B C2B 123.2(3) . . ?
C23B C22B C27B 118.5(3) . . ?
C27B C22B C2B 118.4(3) . . ?
C22B C23B H23B 120.0 . . ?
C24B C23B C22B 120.0(3) . . ?
C24B C23B H23B 120.0 . . ?
C23B C24B H24B 119.2 . . ?
C25B C24B C23B 121.6(3) . . ?
C25B C24B H24B 119.2 . . ?
C24B C25B H25B 120.8 . . ?
C24B C25B C26B 118.4(3) . . ?
C26B C25B H25B 120.8 . . ?
C25B C26B H26B 119.9 . . ?
C27B C26B C25B 120.3(3) . . ?
C27B C26B H26B 119.9 . . ?
C22B C27B H27B 119.4 . . ?
C26B C27B C22B 121.2(3) . . ?
C26B C27B H27B 119.4 . . ?
C29B C28B C7B 120.2(3) . . ?
C29B C28B C33B 118.8(3) . . ?
C33B C28B C7B 121.0(3) . . ?
C28B C29B H29B 120.0 . . ?
C28B C29B C30B 120.1(3) . . ?
C30B C29B H29B 120.0 . . ?
C29B C30B H30B 120.5 . . ?
C31B C30B C29B 119.0(4) . . ?
C31B C30B H30B 120.5 . . ?
C30B C31B H31B 119.3 . . ?
C32B C31B C30B 121.4(4) . . ?
C32B C31B H31B 119.3 . . ?
C31B C32B H32B 120.2 . . ?
C31B C32B C33B 119.6(4) . . ?
C33B C32B H32B 120.2 . . ?
C28B C33B H33B 119.4 . . ?
C32B C33B C28B 121.2(4) . . ?
C32B C33B H33B 119.4 . . ?
C35B C34B N1B 120.9(3) . . ?
C35B C34B C39B 119.9(3) . . ?
C39B C34B N1B 119.2(3) . . ?
C34B C35B O4B 117.2(3) . . ?
C34B C35B C36B 120.7(3) . . ?
C36B C35B O4B 122.0(3) . . ?
C35B C36B H36B 120.3 . . ?
C35B C36B C37B 119.4(3) . . ?
C37B C36B H36B 120.3 . . ?
C36B C37B H37B 119.7 . . ?
C38B C37B C36B 120.6(3) . . ?
C38B C37B H37B 119.7 . . ?
C37B C38B H38B 120.0 . . ?
C37B C38B C39B 120.0(3) . . ?
C39B C38B H38B 120.0 . . ?
C34B C39B H39B 120.3 . . ?
C38B C39B C34B 119.4(3) . . ?
C38B C39B H39B 120.3 . . ?
O4B C40B C53B 121.4(3) . . ?
C41B C40B O4B 116.2(3) . . ?
C41B C40B C53B 122.1(3) . . ?
C40B C41B H41B 119.8 . . ?
C40B C41B C42B 120.4(3) . . ?
C42B C41B H41B 119.8 . . ?
C41B C42B C43B 122.4(3) . . ?
C41B C42B C51B 118.5(3) . . ?
C51B C42B C43B 119.1(3) . . ?
C44B C43B C42B 122.8(3) . . ?
C44B C43B C48B 118.6(3) . . ?
C48B C43B C42B 118.6(3) . . ?
C43B C44B H44B 119.4 . . ?
C45B C44B C43B 121.3(3) . . ?
C45B C44B H44B 119.4 . . ?
C44B C45B H45B 119.7 . . ?
C44B C45B C46B 120.6(4) . . ?
C46B C45B H45B 119.7 . . ?
C45B C46B H46B 120.2 . . ?
C47B C46B C45B 119.7(4) . . ?
C47B C46B H46B 120.2 . . ?
C46B C47B H47B 119.3 . . ?
C46B C47B C48B 121.4(3) . . ?
C48B C47B H47B 119.3 . . ?
C43B C48B C49B 120.8(3) . . ?
C47B C48B C43B 118.3(3) . . ?
C47B C48B C49B 120.8(3) . . ?
C48B C49B H49B 120.0 . . ?
C50B C49B C48B 120.1(3) . . ?
C50B C49B H49B 120.0 . . ?
C49B C50B H50B 118.8 . . ?
C49B C50B C51B 122.4(4) . . ?
C51B C50B H50B 118.8 . . ?
C42B C51B C50B 119.0(3) . . ?
C52B C51B C42B 118.3(3) . . ?
C52B C51B C50B 122.7(3) . . ?
C51B C52B H52B 118.7 . . ?
C53B C52B C51B 122.5(3) . . ?
C53B C52B H52B 118.7 . . ?
C40B C53B H53B 120.9 . . ?
C52B C53B C40B 118.1(3) . . ?
C52B C53B H53B 120.9 . . ?
O1S C1S C2S 120.1(5) . . ?
O1S C1S C3S 120.5(5) . . ?
C2S C1S C3S 119.5(4) . . ?
C1S C2S D2SA 109.5 . . ?
C1S C2S D2SB 109.5 . . ?
C1S C2S D2SC 109.5 . . ?
D2SA C2S D2SB 109.5 . . ?
D2SA C2S D2SC 109.5 . . ?
D2SB C2S D2SC 109.5 . . ?
C1S C3S D3SA 109.5 . . ?
C1S C3S D3SB 109.5 . . ?
C1S C3S D3SC 109.5 . . ?
D3SA C3S D3SB 109.5 . . ?
D3SA C3S D3SC 109.5 . . ?
D3SB C3S D3SC 109.5 . . ?
O2S C4S C5S 120.2(4) . . ?
O2S C4S C6S 121.9(4) . . ?
C5S C4S C6S 117.9(4) . . ?
C4S C5S D5SA 109.5 . . ?
C4S C5S D5SB 109.5 . . ?
C4S C5S D5SC 109.5 . . ?
D5SA C5S D5SB 109.5 . . ?
D5SA C5S D5SC 109.5 . . ?
D5SB C5S D5SC 109.5 . . ?
C4S C6S D6SA 109.5 . . ?
C4S C6S D6SB 109.5 . . ?
C4S C6S D6SC 109.5 . . ?
D6SA C6S D6SB 109.5 . . ?
D6SA C6S D6SC 109.5 . . ?
D6SB C6S D6SC 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1A C1A C2A C3A -116.0(4) . . . . ?
O1A C1A C2A C9A 137.5(3) . . . . ?
O1A C1A C2A C22A 5.0(5) . . . . ?
O1A C1A C7A C6A 115.6(4) . . . . ?
O1A C1A C7A C8A -137.6(4) . . . . ?
O1A C1A C7A C28A -8.2(5) . . . . ?
O3A C5A C6A C3A -179.3(3) . . . . ?
O3A C5A C6A C7A 66.5(4) . . . . ?
O4A C35A C36A C37A 178.5(3) . . . . ?
O4A C40A C41A C42A 179.9(3) . . . . ?
O4A C40A C53A C52A -179.8(3) . . . . ?
N1A C5A C6A C3A 2.4(3) . . . . ?
N1A C5A C6A C7A -111.8(3) . . . . ?
N1A C34A C35A O4A 0.1(4) . . . . ?
N1A C34A C35A C36A 179.1(3) . . . . ?
N1A C34A C39A C38A -178.4(3) . . . . ?
C1A C2A C3A C4A -148.6(3) . . . . ?
C1A C2A C3A C6A -34.5(3) . . . . ?
C1A C2A C9A C8A 30.0(3) . . . . ?
C1A C2A C9A C10A -157.5(3) . . . . ?
C1A C2A C22A C23A -123.5(3) . . . . ?
C1A C2A C22A C27A 51.4(4) . . . . ?
C1A C7A C8A C9A -30.1(3) . . . . ?
C1A C7A C8A C21A 159.9(3) . . . . ?
C1A C7A C28A C29A -53.2(4) . . . . ?
C1A C7A C28A C33A 125.3(3) . . . . ?
C2A C1A C7A C6A -59.3(3) . . . . ?
C2A C1A C7A C8A 47.5(3) . . . . ?
C2A C1A C7A C28A 176.9(3) . . . . ?
C2A C3A C4A O2A -66.2(5) . . . . ?
C2A C3A C4A N1A 113.3(3) . . . . ?
C2A C3A C6A C5A -120.4(3) . . . . ?
C2A C3A C6A C7A -0.1(3) . . . . ?
C2A C9A C10A C11A 8.7(5) . . . . ?
C2A C9A C10A C15A -171.9(3) . . . . ?
C2A C22A C23A C24A 174.1(3) . . . . ?
C2A C22A C27A C26A -173.6(3) . . . . ?
C3A C2A C9A C8A -67.4(3) . . . . ?
C3A C2A C9A C10A 105.1(3) . . . . ?
C3A C2A C22A C23A -15.0(4) . . . . ?
C3A C2A C22A C27A 159.9(3) . . . . ?
C3A C6A C7A C1A 35.0(3) . . . . ?
C3A C6A C7A C8A -64.9(3) . . . . ?
C3A C6A C7A C28A 156.0(3) . . . . ?
C4A N1A C5A O3A 178.6(3) . . . . ?
C4A N1A C5A C6A -3.0(4) . . . . ?
C4A N1A C34A C35A -77.4(4) . . . . ?
C4A N1A C34A C39A 102.0(4) . . . . ?
C4A C3A C6A C5A -1.1(3) . . . . ?
C4A C3A C6A C7A 119.2(3) . . . . ?
C5A N1A C4A O2A -178.2(3) . . . . ?
C5A N1A C4A C3A 2.2(4) . . . . ?
C5A N1A C34A C35A 105.5(4) . . . . ?
C5A N1A C34A C39A -75.2(4) . . . . ?
C5A C6A C7A C1A 149.3(3) . . . . ?
C5A C6A C7A C8A 49.3(3) . . . . ?
C5A C6A C7A C28A -89.7(3) . . . . ?
C6A C3A C4A O2A 180.0(3) . . . . ?
C6A C3A C4A N1A -0.6(3) . . . . ?
C6A C7A C8A C9A 68.1(3) . . . . ?
C6A C7A C8A C21A -101.9(3) . . . . ?
C6A C7A C28A C29A -164.1(3) . . . . ?
C6A C7A C28A C33A 14.4(5) . . . . ?
C7A C1A C2A C3A 58.9(3) . . . . ?
C7A C1A C2A C9A -47.5(3) . . . . ?
C7A C1A C2A C22A 180.0(3) . . . . ?
C7A C8A C9A C2A -0.1(3) . . . . ?
C7A C8A C9A C10A -173.3(3) . . . . ?
C7A C8A C21A C16A 171.3(3) . . . . ?
C7A C8A C21A C20A -6.5(5) . . . . ?
C7A C28A C29A C30A 179.3(3) . . . . ?
C7A C28A C33A C32A -178.5(3) . . . . ?
C8A C7A C28A C29A 63.4(4) . . . . ?
C8A C7A C28A C33A -118.1(4) . . . . ?
C8A C9A C10A C11A -179.7(3) . . . . ?
C8A C9A C10A C15A -0.3(5) . . . . ?
C9A C2A C3A C4A -49.1(3) . . . . ?
C9A C2A C3A C6A 65.0(3) . . . . ?
C9A C2A C22A C23A 118.2(4) . . . . ?
C9A C2A C22A C27A -66.9(4) . . . . ?
C9A C8A C21A C16A 2.4(5) . . . . ?
C9A C8A C21A C20A -175.3(3) . . . . ?
C9A C10A C11A C12A 177.3(3) . . . . ?
C9A C10A C15A C14A -177.0(3) . . . . ?
C9A C10A C15A C16A 3.1(5) . . . . ?
C10A C11A C12A C13A -0.2(6) . . . . ?
C10A C15A C16A C17A 173.1(3) . . . . ?
C10A C15A C16A C21A -3.2(5) . . . . ?
C11A C10A C15A C14A 2.4(5) . . . . ?
C11A C10A C15A C16A -177.5(3) . . . . ?
C11A C12A C13A C14A 2.4(6) . . . . ?
C12A C13A C14A C15A -2.0(6) . . . . ?
C13A C14A C15A C10A -0.4(5) . . . . ?
C13A C14A C15A C16A 179.5(3) . . . . ?
C14A C15A C16A C17A -6.8(5) . . . . ?
C14A C15A C16A C21A 176.9(3) . . . . ?
C15A C10A C11A C12A -2.1(5) . . . . ?
C15A C16A C17A C18A -176.4(3) . . . . ?
C15A C16A C21A C8A 0.4(4) . . . . ?
C15A C16A C21A C20A 178.3(3) . . . . ?
C16A C17A C18A C19A -2.0(5) . . . . ?
C17A C16A C21A C8A -175.9(3) . . . . ?
C17A C16A C21A C20A 1.9(5) . . . . ?
C17A C18A C19A C20A 2.4(5) . . . . ?
C18A C19A C20A C21A -0.6(5) . . . . ?
C19A C20A C21A C8A 176.1(3) . . . . ?
C19A C20A C21A C16A -1.6(5) . . . . ?
C21A C8A C9A C2A 170.6(3) . . . . ?
C21A C8A C9A C10A -2.5(5) . . . . ?
C21A C16A C17A C18A -0.1(5) . . . . ?
C22A C2A C3A C4A 92.0(3) . . . . ?
C22A C2A C3A C6A -153.9(3) . . . . ?
C22A C2A C9A C8A 155.6(3) . . . . ?
C22A C2A C9A C10A -32.0(5) . . . . ?
C22A C23A C24A C25A -0.8(6) . . . . ?
C23A C22A C27A C26A 1.6(5) . . . . ?
C23A C24A C25A C26A 1.7(6) . . . . ?
C24A C25A C26A C27A -0.9(5) . . . . ?
C25A C26A C27A C22A -0.7(5) . . . . ?
C27A C22A C23A C24A -0.8(5) . . . . ?
C28A C7A C8A C9A -154.6(3) . . . . ?
C28A C7A C8A C21A 35.4(5) . . . . ?
C28A C29A C30A C31A -0.7(5) . . . . ?
C29A C28A C33A C32A -0.1(5) . . . . ?
C29A C30A C31A C32A -0.2(5) . . . . ?
C30A C31A C32A C33A 1.0(5) . . . . ?
C31A C32A C33A C28A -0.9(5) . . . . ?
C33A C28A C29A C30A 0.8(5) . . . . ?
C34A N1A C4A O2A 4.3(5) . . . . ?
C34A N1A C4A C3A -175.2(3) . . . . ?
C34A N1A C5A O3A -4.0(5) . . . . ?
C34A N1A C5A C6A 174.4(3) . . . . ?
C34A C35A C36A C37A -0.5(5) . . . . ?
C35A O4A C40A C41A 78.8(4) . . . . ?
C35A O4A C40A C53A -103.0(3) . . . . ?
C35A C34A C39A C38A 1.0(5) . . . . ?
C35A C36A C37A C38A 0.5(5) . . . . ?
C36A C37A C38A C39A 0.2(5) . . . . ?
C37A C38A C39A C34A -0.9(5) . . . . ?
C39A C34A C35A O4A -179.3(3) . . . . ?
C39A C34A C35A C36A -0.3(5) . . . . ?
C40A O4A C35A C34A -165.2(3) . . . . ?
C40A O4A C35A C36A 15.8(4) . . . . ?
C40A C41A C42A C43A 178.8(3) . . . . ?
C40A C41A C42A C51A -0.8(5) . . . . ?
C41A C40A C53A C52A -1.7(5) . . . . ?
C41A C42A C43A C44A -1.0(5) . . . . ?
C41A C42A C43A C48A 179.2(3) . . . . ?
C41A C42A C51A C50A 179.0(3) . . . . ?
C41A C42A C51A C52A -0.1(5) . . . . ?
C42A C43A C44A C45A -179.9(3) . . . . ?
C42A C43A C48A C47A -179.4(3) . . . . ?
C42A C43A C48A C49A 2.0(5) . . . . ?
C42A C51A C52A C53A 0.1(5) . . . . ?
C43A C42A C51A C50A -0.6(5) . . . . ?
C43A C42A C51A C52A -179.6(3) . . . . ?
C43A C44A C45A C46A -0.3(5) . . . . ?
C43A C48A C49A C50A -0.9(5) . . . . ?
C44A C43A C48A C47A 0.8(5) . . . . ?
C44A C43A C48A C49A -177.8(3) . . . . ?
C44A C45A C46A C47A 0.0(5) . . . . ?
C45A C46A C47A C48A 0.7(6) . . . . ?
C46A C47A C48A C43A -1.1(5) . . . . ?
C46A C47A C48A C49A 177.5(3) . . . . ?
C47A C48A C49A C50A -179.5(3) . . . . ?
C48A C43A C44A C45A -0.1(5) . . . . ?
C48A C49A C50A C51A -1.1(5) . . . . ?
C49A C50A C51A C42A 1.8(5) . . . . ?
C49A C50A C51A C52A -179.2(3) . . . . ?
C50A C51A C52A C53A -179.0(3) . . . . ?
C51A C42A C43A C44A 178.5(3) . . . . ?
C51A C42A C43A C48A -1.3(5) . . . . ?
C51A C52A C53A C40A 0.7(5) . . . . ?
C53A C40A C41A C42A 1.7(5) . . . . ?
O1B C1B C2B C3B -121.6(4) . . . . ?
O1B C1B C2B C9B 130.9(4) . . . . ?
O1B C1B C2B C22B 5.9(5) . . . . ?
O1B C1B C7B C6B 124.7(4) . . . . ?
O1B C1B C7B C8B -127.5(4) . . . . ?
O1B C1B C7B C28B 1.2(5) . . . . ?
O3B C5B C6B C3B -177.4(3) . . . . ?
O3B C5B C6B C7B 67.0(4) . . . . ?
O4B C35B C36B C37B 175.2(3) . . . . ?
O4B C40B C41B C42B -172.7(3) . . . . ?
O4B C40B C53B C52B 173.0(3) . . . . ?
N1B C5B C6B C3B 1.8(3) . . . . ?
N1B C5B C6B C7B -113.7(3) . . . . ?
N1B C34B C35B O4B 8.4(4) . . . . ?
N1B C34B C35B C36B -175.7(3) . . . . ?
N1B C34B C39B C38B 175.7(3) . . . . ?
C1B C2B C3B C4B -151.8(3) . . . . ?
C1B C2B C3B C6B -36.8(3) . . . . ?
C1B C2B C9B C8B 27.7(3) . . . . ?
C1B C2B C9B C10B -159.1(3) . . . . ?
C1B C2B C22B C23B -122.7(3) . . . . ?
C1B C2B C22B C27B 55.9(4) . . . . ?
C1B C7B C8B C9B -36.7(3) . . . . ?
C1B C7B C8B C21B 145.7(3) . . . . ?
C1B C7B C28B C29B -45.2(4) . . . . ?
C1B C7B C28B C33B 132.9(3) . . . . ?
C2B C1B C7B C6B -54.6(3) . . . . ?
C2B C1B C7B C8B 53.2(3) . . . . ?
C2B C1B C7B C28B -178.2(3) . . . . ?
C2B C3B C4B O2B -70.6(4) . . . . ?
C2B C3B C4B N1B 106.8(3) . . . . ?
C2B C3B C6B C5B -117.6(3) . . . . ?
C2B C3B C6B C7B 3.9(3) . . . . ?
C2B C9B C10B C11B -6.4(5) . . . . ?
C2B C9B C10B C15B 179.1(3) . . . . ?
C2B C22B C23B C24B 178.9(3) . . . . ?
C2B C22B C27B C26B -178.8(3) . . . . ?
C3B C2B C9B C8B -71.5(3) . . . . ?
C3B C2B C9B C10B 101.7(4) . . . . ?
C3B C2B C22B C23B -8.3(5) . . . . ?
C3B C2B C22B C27B 170.3(3) . . . . ?
C3B C6B C7B C1B 30.6(3) . . . . ?
C3B C6B C7B C8B -66.9(3) . . . . ?
C3B C6B C7B C28B 152.7(3) . . . . ?
C4B N1B C5B O3B 172.2(3) . . . . ?
C4B N1B C5B C6B -7.0(4) . . . . ?
C4B N1B C34B C35B -79.2(4) . . . . ?
C4B N1B C34B C39B 103.3(4) . . . . ?
C4B C3B C6B C5B 3.4(3) . . . . ?
C4B C3B C6B C7B 124.9(3) . . . . ?
C5B N1B C4B O2B -173.2(3) . . . . ?
C5B N1B C4B C3B 9.2(4) . . . . ?
C5B N1B C34B C35B 97.7(4) . . . . ?
C5B N1B C34B C39B -79.8(4) . . . . ?
C5B C6B C7B C1B 145.2(3) . . . . ?
C5B C6B C7B C8B 47.7(3) . . . . ?
C5B C6B C7B C28B -92.6(3) . . . . ?
C6B C3B C4B O2B 175.1(3) . . . . ?
C6B C3B C4B N1B -7.4(3) . . . . ?
C6B C7B C8B C9B 62.1(3) . . . . ?
C6B C7B C8B C21B -115.6(3) . . . . ?
C6B C7B C28B C29B -157.4(3) . . . . ?
C6B C7B C28B C33B 20.7(4) . . . . ?
C7B C1B C2B C3B 57.7(3) . . . . ?
C7B C1B C2B C9B -49.7(3) . . . . ?
C7B C1B C2B C22B -174.8(3) . . . . ?
C7B C8B C9B C2B 5.9(4) . . . . ?
C7B C8B C9B C10B -167.7(3) . . . . ?
C7B C8B C21B C16B 174.4(3) . . . . ?
C7B C8B C21B C20B -7.1(5) . . . . ?
C7B C28B C29B C30B 178.1(3) . . . . ?
C7B C28B C33B C32B -178.2(3) . . . . ?
C8B C7B C28B C29B 68.5(4) . . . . ?
C8B C7B C28B C33B -113.4(4) . . . . ?
C8B C9B C10B C11B 166.0(3) . . . . ?
C8B C9B C10B C15B -8.5(5) . . . . ?
C9B C2B C3B C4B -53.7(3) . . . . ?
C9B C2B C3B C6B 61.3(3) . . . . ?
C9B C2B C22B C23B 125.6(3) . . . . ?
C9B C2B C22B C27B -55.8(4) . . . . ?
C9B C8B C21B C16B -3.0(5) . . . . ?
C9B C8B C21B C20B 175.5(3) . . . . ?
C9B C10B C11B C12B -175.5(3) . . . . ?
C9B C10B C15B C14B 177.4(3) . . . . ?
C9B C10B C15B C16B -0.2(5) . . . . ?
C10B C11B C12B C13B -1.9(5) . . . . ?
C10B C15B C16B C17B -175.0(3) . . . . ?
C10B C15B C16B C21B 7.0(5) . . . . ?
C11B C10B C15B C14B 2.7(5) . . . . ?
C11B C10B C15B C16B -174.8(3) . . . . ?
C11B C12B C13B C14B 3.2(6) . . . . ?
C12B C13B C14B C15B -1.5(6) . . . . ?
C13B C14B C15B C10B -1.5(5) . . . . ?
C13B C14B C15B C16B 176.0(3) . . . . ?
C14B C15B C16B C17B 7.6(5) . . . . ?
C14B C15B C16B C21B -170.4(3) . . . . ?
C15B C10B C11B C12B -1.1(5) . . . . ?
C15B C16B C17B C18B -176.8(3) . . . . ?
C15B C16B C21B C8B -5.5(5) . . . . ?
C15B C16B C21B C20B 175.9(3) . . . . ?
C16B C17B C18B C19B 0.1(5) . . . . ?
C17B C16B C21B C8B 176.4(3) . . . . ?
C17B C16B C21B C20B -2.1(5) . . . . ?
C17B C18B C19B C20B -0.7(5) . . . . ?
C18B C19B C20B C21B -0.2(5) . . . . ?
C19B C20B C21B C8B -176.8(3) . . . . ?
C19B C20B C21B C16B 1.7(5) . . . . ?
C21B C8B C9B C2B -176.2(3) . . . . ?
C21B C8B C9B C10B 10.2(5) . . . . ?
C21B C16B C17B C18B 1.3(5) . . . . ?
C22B C2B C3B C4B 85.1(4) . . . . ?
C22B C2B C3B C6B -159.9(3) . . . . ?
C22B C2B C9B C8B 149.1(3) . . . . ?
C22B C2B C9B C10B -37.7(5) . . . . ?
C22B C23B C24B C25B 0.3(5) . . . . ?
C23B C22B C27B C26B -0.1(5) . . . . ?
C23B C24B C25B C26B -1.0(5) . . . . ?
C24B C25B C26B C27B 1.1(5) . . . . ?
C25B C26B C27B C22B -0.6(5) . . . . ?
C27B C22B C23B C24B 0.3(5) . . . . ?
C28B C7B C8B C9B -160.1(3) . . . . ?
C28B C7B C8B C21B 22.3(5) . . . . ?
C28B C29B C30B C31B -0.3(5) . . . . ?
C29B C28B C33B C32B 0.0(5) . . . . ?
C29B C30B C31B C32B 0.7(5) . . . . ?
C30B C31B C32B C33B -0.8(6) . . . . ?
C31B C32B C33B C28B 0.4(5) . . . . ?
C33B C28B C29B C30B 0.0(5) . . . . ?
C34B N1B C4B O2B 3.9(5) . . . . ?
C34B N1B C4B C3B -173.7(3) . . . . ?
C34B N1B C5B O3B -5.0(5) . . . . ?
C34B N1B C5B C6B 175.7(3) . . . . ?
C34B C35B C36B C37B -0.4(5) . . . . ?
C35B O4B C40B C41B -144.5(3) . . . . ?
C35B O4B C40B C53B 41.4(4) . . . . ?
C35B C34B C39B C38B -1.8(5) . . . . ?
C35B C36B C37B C38B -0.9(5) . . . . ?
C36B C37B C38B C39B 0.8(5) . . . . ?
C37B C38B C39B C34B 0.5(5) . . . . ?
C39B C34B C35B O4B -174.1(3) . . . . ?
C39B C34B C35B C36B 1.8(5) . . . . ?
C40B O4B C35B C34B -132.4(3) . . . . ?
C40B O4B C35B C36B 51.7(4) . . . . ?
C40B C41B C42B C43B 179.8(3) . . . . ?
C40B C41B C42B C51B -0.3(5) . . . . ?
C41B C40B C53B C52B -0.7(5) . . . . ?
C41B C42B C43B C44B 3.4(5) . . . . ?
C41B C42B C43B C48B -177.7(3) . . . . ?
C41B C42B C51B C50B 177.4(3) . . . . ?
C41B C42B C51B C52B -1.3(5) . . . . ?
C42B C43B C44B C45B 176.9(3) . . . . ?
C42B C43B C48B C47B -178.4(3) . . . . ?
C42B C43B C48B C49B -0.1(5) . . . . ?
C42B C51B C52B C53B 2.0(5) . . . . ?
C43B C42B C51B C50B -2.7(5) . . . . ?
C43B C42B C51B C52B 178.6(3) . . . . ?
C43B C44B C45B C46B 2.0(6) . . . . ?
C43B C48B C49B C50B -1.8(5) . . . . ?
C44B C43B C48B C47B 0.5(5) . . . . ?
C44B C43B C48B C49B 178.8(3) . . . . ?
C44B C45B C46B C47B -0.6(6) . . . . ?
C45B C46B C47B C48B -0.8(6) . . . . ?
C46B C47B C48B C43B 0.8(5) . . . . ?
C46B C47B C48B C49B -177.5(3) . . . . ?
C47B C48B C49B C50B 176.4(3) . . . . ?
C48B C43B C44B C45B -1.9(5) . . . . ?
C48B C49B C50B C51B 1.5(5) . . . . ?
C49B C50B C51B C42B 0.8(5) . . . . ?
C49B C50B C51B C52B 179.5(3) . . . . ?
C50B C51B C52B C53B -176.6(3) . . . . ?
C51B C42B C43B C44B -176.5(3) . . . . ?
C51B C42B C43B C48B 2.4(5) . . . . ?
C51B C52B C53B C40B -1.0(5) . . . . ?
C53B C40B C41B C42B 1.4(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_vrf_PLAT023_hjb97m              
;
PROBLEM: Resolution (too) Low [sin(theta)/Lambda < 0.6]..      23.26 Degree
RESPONSE: No diffraction observed at better resolution because of weak 
diffracting power of available crystals.
;
_vrf_PLAT027_hjb97m              
;
PROBLEM: _diffrn_reflns_theta_full (too) Low ............      23.25 Degree
RESPONSE: No diffraction observed at higher angles because of weak 
diffracting power of available crystals.
;
_vrf_THETM01_hjb97m              
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.575
            Calculated sin(theta_max)/wavelength =    0.5555
RESPONSE: No diffraction observed at better resolution because of weak 
diffracting power of available crystals.
;
####################################################################### 
# 
# 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_mk157m
_database_code_depnum_ccdc_archive 'CCDC 1058829'
_audit_update_record             
;
2015-04-09 deposited with the CCDC.
2015-05-18 downloaded from the CCDC.
;
_audit_creation_date             2013-05-10
_audit_creation_method           
;
  Olex2 1.2
  (compiled Apr 23 2013 17:59:47, GUI svn.r4466)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C42 H29 N O4'
_chemical_formula_sum            'C42 H29 N O4'
_chemical_formula_weight         611.66
_chemical_absolute_configuration unk
_chemical_melting_point          ?
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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x+1/2, -y, z+1/2'
3 'x+1/2, -y+1/2, -z'
4 '-x, y+1/2, -z+1/2'

_cell_length_a                   8.0214(14)
_cell_length_b                   18.267(3)
_cell_length_c                   21.084(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     3089.4(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1634
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      19.73
_cell_measurement_theta_min      2.23
_exptl_absorpt_coefficient_mu    0.084
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.315
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1280
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.05
_exptl_special_details           
;
 The data collection nominally covered a full sphere of reciprocal space by
 a combination of 5 sets of ω and φ scans each set at different φ and/or
 ω angles and each scan (20 s exposure) covering -0.300° degrees.
 The crystal to detector distance was 4.956 cm.
;
_diffrn_reflns_av_R_equivalents  0.1259
_diffrn_reflns_av_unetI/netI     0.0822
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            34516
_diffrn_reflns_theta_full        24.38
_diffrn_reflns_theta_max         24.38
_diffrn_reflns_theta_min         1.47
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_current           35.0
_diffrn_source_power             1.575
_diffrn_source_target            Mo
_diffrn_source_voltage           45.0
_diffrn_special_details          ?
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                2143
_reflns_number_total             2902
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       'SAINT v6.45A (Bruker, 2003)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v6.45A (Bruker, 2003)'
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;
SHELXL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    
;
SHELXS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_refine_diff_density_max         0.143
_refine_diff_density_min         -0.179
_refine_diff_density_rms         0.034
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.804
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     424
_refine_ls_number_reflns         2902
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0573
_refine_ls_R_factor_gt           0.0340
_refine_ls_restrained_S_all      0.804
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0010P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0364
_refine_ls_wR_factor_ref         0.0403
_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. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Ternary CH refined with riding coordinates:
 C2(H2), C5(H5)
2.b Aromatic/amide H refined with riding coordinates:
 C9(H9), C10(H10), C11(H11), C12(H12), C14(H14), C15(H15), C16(H16), C17(H17),
 C18(H18), C20(H20), C21(H21), C22(H22), C23(H23), C24(H24), C27(H27), C28(H28),
  C29(H29), C30(H30), C32(H32), C33(H33), C35(H35), C36(H36), C38(H38),
 C39(H39), C40(H40), C41(H41), C42(H42)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.1431(2) 0.63391(10) 0.46496(9) 0.0200(5) Uani 1 1 d . . .
O2 O 0.4453(3) 0.48412(11) 0.33841(9) 0.0275(6) Uani 1 1 d . . .
O3 O 0.2808(3) 0.40659(10) 0.53492(10) 0.0302(6) Uani 1 1 d . . .
O4 O 0.3006(3) 0.30533(11) 0.39830(10) 0.0316(6) Uani 1 1 d . . .
N1 N 0.3936(3) 0.43711(12) 0.43803(11) 0.0212(7) Uani 1 1 d . . .
C1 C 0.2581(4) 0.61668(16) 0.41360(14) 0.0202(8) Uani 1 1 d . . .
C2 C 0.2173(4) 0.53327(15) 0.40459(13) 0.0203(8) Uani 1 1 d . . .
H2 H 0.1220 0.5263 0.3746 0.024 Uiso 1 1 calc R . .
C3 C 0.3631(4) 0.48443(16) 0.38703(15) 0.0217(8) Uani 1 1 d . . .
C4 C 0.2820(4) 0.44493(16) 0.48797(14) 0.0223(8) Uani 1 1 d . . .
C5 C 0.1695(4) 0.50910(14) 0.47262(13) 0.0183(8) Uani 1 1 d . . .
H5 H 0.0495 0.4945 0.4748 0.022 Uiso 1 1 calc R . .
C6 C 0.2014(4) 0.58039(16) 0.51161(13) 0.0188(8) Uani 1 1 d . . .
C7 C 0.3875(4) 0.59571(15) 0.51037(14) 0.0183(8) Uani 1 1 d . . .
C8 C 0.4241(4) 0.61948(15) 0.44904(14) 0.0176(8) Uani 1 1 d . . .
C9 C 0.5863(4) 0.63504(15) 0.43125(15) 0.0223(8) Uani 1 1 d . . .
H9 H 0.6116 0.6502 0.3892 0.027 Uiso 1 1 calc R . .
C10 C 0.7107(4) 0.62798(16) 0.47639(14) 0.0261(8) Uani 1 1 d . . .
H10 H 0.8226 0.6393 0.4653 0.031 Uiso 1 1 calc R . .
C11 C 0.6747(4) 0.60462(16) 0.53768(15) 0.0273(9) Uani 1 1 d . . .
H11 H 0.7621 0.6004 0.5679 0.033 Uiso 1 1 calc R . .
C12 C 0.5111(4) 0.58727(16) 0.55541(14) 0.0232(8) Uani 1 1 d . . .
H12 H 0.4860 0.5703 0.5969 0.028 Uiso 1 1 calc R . .
C13 C 0.2290(4) 0.66448(15) 0.35708(14) 0.0195(8) Uani 1 1 d . . .
C14 C 0.3007(4) 0.64541(16) 0.29936(14) 0.0250(8) Uani 1 1 d . . .
H14 H 0.3679 0.6027 0.2964 0.030 Uiso 1 1 calc R . .
C15 C 0.2745(4) 0.68855(16) 0.24602(14) 0.0270(8) Uani 1 1 d . . .
H15 H 0.3246 0.6757 0.2067 0.032 Uiso 1 1 calc R . .
C16 C 0.1754(4) 0.75023(17) 0.25034(15) 0.0295(9) Uani 1 1 d . . .
H16 H 0.1558 0.7794 0.2138 0.035 Uiso 1 1 calc R . .
C17 C 0.1051(4) 0.76933(16) 0.30758(15) 0.0288(9) Uani 1 1 d . . .
H17 H 0.0383 0.8121 0.3105 0.035 Uiso 1 1 calc R . .
C18 C 0.1311(4) 0.72657(15) 0.36102(15) 0.0254(8) Uani 1 1 d . . .
H18 H 0.0818 0.7400 0.4003 0.031 Uiso 1 1 calc R . .
C19 C 0.1133(4) 0.58956(16) 0.57389(13) 0.0183(8) Uani 1 1 d . . .
C20 C 0.0881(4) 0.65920(16) 0.59798(14) 0.0229(8) Uani 1 1 d . . .
H20 H 0.1248 0.7007 0.5747 0.027 Uiso 1 1 calc R . .
C21 C 0.0099(4) 0.66866(17) 0.65580(14) 0.0273(9) Uani 1 1 d . . .
H21 H -0.0082 0.7166 0.6719 0.033 Uiso 1 1 calc R . .
C22 C -0.0424(4) 0.60835(18) 0.69042(15) 0.0303(9) Uani 1 1 d . . .
H22 H -0.0959 0.6149 0.7302 0.036 Uiso 1 1 calc R . .
C23 C -0.0162(4) 0.53877(18) 0.66687(15) 0.0311(9) Uani 1 1 d . . .
H23 H -0.0512 0.4974 0.6907 0.037 Uiso 1 1 calc R . .
C24 C 0.0607(4) 0.52917(17) 0.60866(14) 0.0264(9) Uani 1 1 d . . .
H24 H 0.0776 0.4812 0.5925 0.032 Uiso 1 1 calc R . .
C25 C 0.5158(4) 0.37975(16) 0.43553(14) 0.0220(8) Uani 1 1 d . . .
C26 C 0.4672(4) 0.31132(17) 0.41544(15) 0.0247(8) Uani 1 1 d . . .
C27 C 0.5798(4) 0.25394(16) 0.41467(14) 0.0263(9) Uani 1 1 d . . .
H27 H 0.5459 0.2062 0.4024 0.032 Uiso 1 1 calc R . .
C28 C 0.7424(4) 0.26773(17) 0.43216(13) 0.0288(9) Uani 1 1 d . . .
H28 H 0.8209 0.2288 0.4311 0.035 Uiso 1 1 calc R . .
C29 C 0.7952(4) 0.33671(16) 0.45129(15) 0.0304(9) Uani 1 1 d . . .
H29 H 0.9084 0.3452 0.4622 0.036 Uiso 1 1 calc R . .
C30 C 0.6784(4) 0.39314(16) 0.45407(14) 0.0275(9) Uani 1 1 d . . .
H30 H 0.7102 0.4404 0.4686 0.033 Uiso 1 1 calc R . .
C31 C 0.2513(4) 0.24180(17) 0.36540(15) 0.0269(9) Uani 1 1 d . . .
C32 C 0.1544(4) 0.19170(16) 0.39613(15) 0.0285(9) Uani 1 1 d . . .
H32 H 0.1246 0.1991 0.4393 0.034 Uiso 1 1 calc R . .
C33 C 0.0996(4) 0.12977(16) 0.36404(15) 0.0294(9) Uani 1 1 d . . .
H33 H 0.0329 0.0948 0.3857 0.035 Uiso 1 1 calc R . .
C34 C 0.1410(4) 0.11812(16) 0.30037(15) 0.0232(8) Uani 1 1 d . . .
C35 C 0.2377(4) 0.17162(17) 0.27066(15) 0.0307(9) Uani 1 1 d . . .
H35 H 0.2662 0.1656 0.2272 0.037 Uiso 1 1 calc R . .
C36 C 0.2936(4) 0.23337(17) 0.30265(15) 0.0316(9) Uani 1 1 d . . .
H36 H 0.3597 0.2690 0.2816 0.038 Uiso 1 1 calc R . .
C37 C 0.0847(4) 0.05066(16) 0.26682(14) 0.0225(8) Uani 1 1 d . . .
C38 C -0.0647(4) 0.01636(16) 0.28327(14) 0.0260(9) Uani 1 1 d . . .
H38 H -0.1340 0.0371 0.3151 0.031 Uiso 1 1 calc R . .
C39 C -0.1123(4) -0.04784(16) 0.25341(15) 0.0295(9) Uani 1 1 d . . .
H39 H -0.2138 -0.0709 0.2652 0.035 Uiso 1 1 calc R . .
C40 C -0.0147(4) -0.07869(17) 0.20696(14) 0.0311(9) Uani 1 1 d . . .
H40 H -0.0484 -0.1226 0.1864 0.037 Uiso 1 1 calc R . .
C41 C 0.1343(4) -0.04454(17) 0.19050(14) 0.0304(9) Uani 1 1 d . . .
H41 H 0.2040 -0.0655 0.1589 0.037 Uiso 1 1 calc R . .
C42 C 0.1806(4) 0.01949(16) 0.21989(13) 0.0253(8) Uani 1 1 d . . .
H42 H 0.2814 0.0428 0.2075 0.030 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
O1 C1 1.456(3) . ?
O1 C6 1.463(3) . ?
O2 C3 1.219(3) . ?
O3 C4 1.213(3) . ?
O4 C26 1.388(3) . ?
O4 C31 1.409(3) . ?
N1 C3 1.401(3) . ?
N1 C4 1.390(3) . ?
N1 C25 1.436(3) . ?
C1 C2 1.570(4) . ?
C1 C8 1.528(4) . ?
C1 C13 1.496(4) . ?
C2 H2 1.0000 . ?
C2 C3 1.517(4) . ?
C2 C5 1.549(4) . ?
C4 C5 1.514(4) . ?
C5 H5 1.0000 . ?
C5 C6 1.561(4) . ?
C6 C7 1.519(4) . ?
C6 C19 1.501(4) . ?
C7 C8 1.395(4) . ?
C7 C12 1.381(4) . ?
C8 C9 1.384(4) . ?
C9 H9 0.9500 . ?
C9 C10 1.385(4) . ?
C10 H10 0.9500 . ?
C10 C11 1.391(4) . ?
C11 H11 0.9500 . ?
C11 C12 1.401(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.391(4) . ?
C13 C18 1.382(4) . ?
C14 H14 0.9500 . ?
C14 C15 1.389(4) . ?
C15 H15 0.9500 . ?
C15 C16 1.382(4) . ?
C16 H16 0.9500 . ?
C16 C17 1.377(4) . ?
C17 H17 0.9500 . ?
C17 C18 1.387(4) . ?
C18 H18 0.9500 . ?
C19 C20 1.385(4) . ?
C19 C24 1.390(4) . ?
C20 H20 0.9500 . ?
C20 C21 1.382(4) . ?
C21 H21 0.9500 . ?
C21 C22 1.386(4) . ?
C22 H22 0.9500 . ?
C22 C23 1.381(4) . ?
C23 H23 0.9500 . ?
C23 C24 1.385(4) . ?
C24 H24 0.9500 . ?
C25 C26 1.376(4) . ?
C25 C30 1.383(4) . ?
C26 C27 1.384(4) . ?
C27 H27 0.9500 . ?
C27 C28 1.378(4) . ?
C28 H28 0.9500 . ?
C28 C29 1.389(4) . ?
C29 H29 0.9500 . ?
C29 C30 1.394(4) . ?
C30 H30 0.9500 . ?
C31 C32 1.364(4) . ?
C31 C36 1.374(4) . ?
C32 H32 0.9500 . ?
C32 C33 1.390(4) . ?
C33 H33 0.9500 . ?
C33 C34 1.399(4) . ?
C34 C35 1.396(4) . ?
C34 C37 1.491(4) . ?
C35 H35 0.9500 . ?
C35 C36 1.389(4) . ?
C36 H36 0.9500 . ?
C37 C38 1.396(4) . ?
C37 C42 1.377(4) . ?
C38 H38 0.9500 . ?
C38 C39 1.385(4) . ?
C39 H39 0.9500 . ?
C39 C40 1.374(4) . ?
C40 H40 0.9500 . ?
C40 C41 1.392(4) . ?
C41 H41 0.9500 . ?
C41 C42 1.375(4) . ?
C42 H42 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
C1 O1 C6 98.8(2) . . ?
C26 O4 C31 117.6(2) . . ?
C3 N1 C25 122.8(3) . . ?
C4 N1 C3 113.9(3) . . ?
C4 N1 C25 122.9(2) . . ?
O1 C1 C2 99.6(2) . . ?
O1 C1 C8 100.4(2) . . ?
O1 C1 C13 111.6(2) . . ?
C8 C1 C2 105.9(2) . . ?
C13 C1 C2 115.9(2) . . ?
C13 C1 C8 120.4(3) . . ?
C1 C2 H2 111.1 . . ?
C3 C2 C1 116.1(2) . . ?
C3 C2 H2 111.1 . . ?
C3 C2 C5 104.4(2) . . ?
C5 C2 C1 102.5(2) . . ?
C5 C2 H2 111.1 . . ?
O2 C3 N1 123.2(3) . . ?
O2 C3 C2 128.7(3) . . ?
N1 C3 C2 108.1(3) . . ?
O3 C4 N1 124.4(3) . . ?
O3 C4 C5 128.1(3) . . ?
N1 C4 C5 107.6(3) . . ?
C2 C5 H5 110.9 . . ?
C2 C5 C6 102.1(2) . . ?
C4 C5 C2 105.7(2) . . ?
C4 C5 H5 110.9 . . ?
C4 C5 C6 115.8(2) . . ?
C6 C5 H5 110.9 . . ?
O1 C6 C5 98.7(2) . . ?
O1 C6 C7 100.3(2) . . ?
O1 C6 C19 111.3(2) . . ?
C7 C6 C5 107.8(2) . . ?
C19 C6 C5 118.5(3) . . ?
C19 C6 C7 117.2(3) . . ?
C8 C7 C6 106.3(3) . . ?
C12 C7 C6 132.3(3) . . ?
C12 C7 C8 121.4(3) . . ?
C7 C8 C1 105.0(3) . . ?
C9 C8 C1 133.9(3) . . ?
C9 C8 C7 120.9(3) . . ?
C8 C9 H9 120.9 . . ?
C8 C9 C10 118.2(3) . . ?
C10 C9 H9 120.9 . . ?
C9 C10 H10 119.4 . . ?
C9 C10 C11 121.1(3) . . ?
C11 C10 H10 119.4 . . ?
C10 C11 H11 119.6 . . ?
C10 C11 C12 120.8(3) . . ?
C12 C11 H11 119.6 . . ?
C7 C12 C11 117.6(3) . . ?
C7 C12 H12 121.2 . . ?
C11 C12 H12 121.2 . . ?
C14 C13 C1 119.1(3) . . ?
C18 C13 C1 121.3(3) . . ?
C18 C13 C14 119.6(3) . . ?
C13 C14 H14 119.9 . . ?
C15 C14 C13 120.3(3) . . ?
C15 C14 H14 119.9 . . ?
C14 C15 H15 120.1 . . ?
C16 C15 C14 119.7(3) . . ?
C16 C15 H15 120.1 . . ?
C15 C16 H16 120.0 . . ?
C17 C16 C15 120.0(3) . . ?
C17 C16 H16 120.0 . . ?
C16 C17 H17 119.7 . . ?
C16 C17 C18 120.5(3) . . ?
C18 C17 H17 119.7 . . ?
C13 C18 C17 119.9(3) . . ?
C13 C18 H18 120.0 . . ?
C17 C18 H18 120.0 . . ?
C20 C19 C6 119.5(3) . . ?
C20 C19 C24 119.4(3) . . ?
C24 C19 C6 121.1(3) . . ?
C19 C20 H20 119.8 . . ?
C21 C20 C19 120.3(3) . . ?
C21 C20 H20 119.8 . . ?
C20 C21 H21 119.9 . . ?
C20 C21 C22 120.2(3) . . ?
C22 C21 H21 119.9 . . ?
C21 C22 H22 120.1 . . ?
C23 C22 C21 119.8(3) . . ?
C23 C22 H22 120.1 . . ?
C22 C23 H23 119.9 . . ?
C22 C23 C24 120.2(3) . . ?
C24 C23 H23 119.9 . . ?
C19 C24 H24 119.9 . . ?
C23 C24 C19 120.1(3) . . ?
C23 C24 H24 119.9 . . ?
C26 C25 N1 118.7(3) . . ?
C26 C25 C30 121.0(3) . . ?
C30 C25 N1 120.3(3) . . ?
C25 C26 O4 115.1(3) . . ?
C25 C26 C27 120.4(3) . . ?
C27 C26 O4 124.4(3) . . ?
C26 C27 H27 120.8 . . ?
C28 C27 C26 118.4(3) . . ?
C28 C27 H27 120.8 . . ?
C27 C28 H28 118.9 . . ?
C27 C28 C29 122.1(3) . . ?
C29 C28 H28 118.9 . . ?
C28 C29 H29 120.7 . . ?
C28 C29 C30 118.5(3) . . ?
C30 C29 H29 120.7 . . ?
C25 C30 C29 119.4(3) . . ?
C25 C30 H30 120.3 . . ?
C29 C30 H30 120.3 . . ?
C32 C31 O4 118.6(3) . . ?
C32 C31 C36 121.5(3) . . ?
C36 C31 O4 119.8(3) . . ?
C31 C32 H32 120.2 . . ?
C31 C32 C33 119.7(3) . . ?
C33 C32 H32 120.2 . . ?
C32 C33 H33 119.5 . . ?
C32 C33 C34 121.0(3) . . ?
C34 C33 H33 119.5 . . ?
C33 C34 C37 120.6(3) . . ?
C35 C34 C33 117.1(3) . . ?
C35 C34 C37 122.3(3) . . ?
C34 C35 H35 119.0 . . ?
C36 C35 C34 122.0(3) . . ?
C36 C35 H35 119.0 . . ?
C31 C36 C35 118.6(3) . . ?
C31 C36 H36 120.7 . . ?
C35 C36 H36 120.7 . . ?
C38 C37 C34 120.9(3) . . ?
C42 C37 C34 120.9(3) . . ?
C42 C37 C38 118.2(3) . . ?
C37 C38 H38 119.9 . . ?
C39 C38 C37 120.2(3) . . ?
C39 C38 H38 119.9 . . ?
C38 C39 H39 119.5 . . ?
C40 C39 C38 121.0(3) . . ?
C40 C39 H39 119.5 . . ?
C39 C40 H40 120.6 . . ?
C39 C40 C41 118.9(3) . . ?
C41 C40 H40 120.6 . . ?
C40 C41 H41 120.0 . . ?
C42 C41 C40 120.1(3) . . ?
C42 C41 H41 120.0 . . ?
C37 C42 H42 119.2 . . ?
C41 C42 C37 121.6(3) . . ?
C41 C42 H42 119.2 . . ?

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
O1 C1 C2 C3 -144.7(2) . . . . ?
O1 C1 C2 C5 -31.6(3) . . . . ?
O1 C1 C8 C7 32.4(3) . . . . ?
O1 C1 C8 C9 -152.3(3) . . . . ?
O1 C1 C13 C14 -165.9(3) . . . . ?
O1 C1 C13 C18 13.5(4) . . . . ?
O1 C6 C7 C8 -30.5(3) . . . . ?
O1 C6 C7 C12 152.4(3) . . . . ?
O1 C6 C19 C20 -43.1(4) . . . . ?
O1 C6 C19 C24 138.8(3) . . . . ?
O3 C4 C5 C2 -175.5(3) . . . . ?
O3 C4 C5 C6 72.3(4) . . . . ?
O4 C26 C27 C28 179.2(3) . . . . ?
O4 C31 C32 C33 177.9(3) . . . . ?
O4 C31 C36 C35 -177.4(3) . . . . ?
N1 C4 C5 C2 5.4(3) . . . . ?
N1 C4 C5 C6 -106.8(3) . . . . ?
N1 C25 C26 O4 1.0(4) . . . . ?
N1 C25 C26 C27 -177.5(3) . . . . ?
N1 C25 C30 C29 180.0(3) . . . . ?
C1 O1 C6 C5 -59.8(2) . . . . ?
C1 O1 C6 C7 50.2(2) . . . . ?
C1 O1 C6 C19 174.9(2) . . . . ?
C1 C2 C3 O2 -66.4(4) . . . . ?
C1 C2 C3 N1 113.0(3) . . . . ?
C1 C2 C5 C4 -125.3(2) . . . . ?
C1 C2 C5 C6 -3.7(3) . . . . ?
C1 C8 C9 C10 -176.2(3) . . . . ?
C1 C13 C14 C15 179.5(3) . . . . ?
C1 C13 C18 C17 -179.3(3) . . . . ?
C2 C1 C8 C7 -70.9(3) . . . . ?
C2 C1 C8 C9 104.5(4) . . . . ?
C2 C1 C13 C14 -52.7(4) . . . . ?
C2 C1 C13 C18 126.6(3) . . . . ?
C2 C5 C6 O1 37.6(3) . . . . ?
C2 C5 C6 C7 -66.2(3) . . . . ?
C2 C5 C6 C19 157.7(3) . . . . ?
C3 N1 C4 O3 175.7(3) . . . . ?
C3 N1 C4 C5 -5.2(3) . . . . ?
C3 N1 C25 C26 -91.1(4) . . . . ?
C3 N1 C25 C30 89.9(4) . . . . ?
C3 C2 C5 C4 -3.8(3) . . . . ?
C3 C2 C5 C6 117.7(2) . . . . ?
C4 N1 C3 O2 -178.0(3) . . . . ?
C4 N1 C3 C2 2.6(3) . . . . ?
C4 N1 C25 C26 80.9(4) . . . . ?
C4 N1 C25 C30 -98.1(4) . . . . ?
C4 C5 C6 O1 151.9(2) . . . . ?
C4 C5 C6 C7 48.1(3) . . . . ?
C4 C5 C6 C19 -88.0(3) . . . . ?
C5 C2 C3 O2 -178.4(3) . . . . ?
C5 C2 C3 N1 1.0(3) . . . . ?
C5 C6 C7 C8 72.2(3) . . . . ?
C5 C6 C7 C12 -104.9(4) . . . . ?
C5 C6 C19 C20 -156.4(3) . . . . ?
C5 C6 C19 C24 25.5(4) . . . . ?
C6 O1 C1 C2 57.3(2) . . . . ?
C6 O1 C1 C8 -50.9(2) . . . . ?
C6 O1 C1 C13 -179.7(2) . . . . ?
C6 C7 C8 C1 -1.0(3) . . . . ?
C6 C7 C8 C9 -177.1(3) . . . . ?
C6 C7 C12 C11 177.8(3) . . . . ?
C6 C19 C20 C21 -178.8(3) . . . . ?
C6 C19 C24 C23 178.2(3) . . . . ?
C7 C6 C19 C20 71.6(4) . . . . ?
C7 C6 C19 C24 -106.6(3) . . . . ?
C7 C8 C9 C10 -1.5(4) . . . . ?
C8 C1 C2 C3 -40.9(3) . . . . ?
C8 C1 C2 C5 72.2(3) . . . . ?
C8 C1 C13 C14 76.9(4) . . . . ?
C8 C1 C13 C18 -103.7(4) . . . . ?
C8 C7 C12 C11 1.0(5) . . . . ?
C8 C9 C10 C11 1.2(5) . . . . ?
C9 C10 C11 C12 0.2(5) . . . . ?
C10 C11 C12 C7 -1.3(5) . . . . ?
C12 C7 C8 C1 176.4(3) . . . . ?
C12 C7 C8 C9 0.4(5) . . . . ?
C13 C1 C2 C3 95.5(3) . . . . ?
C13 C1 C2 C5 -151.4(3) . . . . ?
C13 C1 C8 C7 155.2(3) . . . . ?
C13 C1 C8 C9 -29.5(5) . . . . ?
C13 C14 C15 C16 -0.6(5) . . . . ?
C14 C13 C18 C17 0.0(5) . . . . ?
C14 C15 C16 C17 1.0(5) . . . . ?
C15 C16 C17 C18 -0.8(5) . . . . ?
C16 C17 C18 C13 0.3(5) . . . . ?
C18 C13 C14 C15 0.1(5) . . . . ?
C19 C6 C7 C8 -151.1(3) . . . . ?
C19 C6 C7 C12 31.8(5) . . . . ?
C19 C20 C21 C22 0.7(5) . . . . ?
C20 C19 C24 C23 0.1(5) . . . . ?
C20 C21 C22 C23 -0.1(5) . . . . ?
C21 C22 C23 C24 -0.5(5) . . . . ?
C22 C23 C24 C19 0.5(5) . . . . ?
C24 C19 C20 C21 -0.7(5) . . . . ?
C25 N1 C3 O2 -5.3(5) . . . . ?
C25 N1 C3 C2 175.3(3) . . . . ?
C25 N1 C4 O3 3.1(5) . . . . ?
C25 N1 C4 C5 -177.8(2) . . . . ?
C25 C26 C27 C28 -2.4(5) . . . . ?
C26 O4 C31 C32 109.2(3) . . . . ?
C26 O4 C31 C36 -74.3(4) . . . . ?
C26 C25 C30 C29 1.1(5) . . . . ?
C26 C27 C28 C29 1.0(5) . . . . ?
C27 C28 C29 C30 1.4(5) . . . . ?
C28 C29 C30 C25 -2.4(5) . . . . ?
C30 C25 C26 O4 179.9(3) . . . . ?
C30 C25 C26 C27 1.4(5) . . . . ?
C31 O4 C26 C25 167.3(3) . . . . ?
C31 O4 C26 C27 -14.2(5) . . . . ?
C31 C32 C33 C34 -0.5(5) . . . . ?
C32 C31 C36 C35 -1.0(5) . . . . ?
C32 C33 C34 C35 -0.7(5) . . . . ?
C32 C33 C34 C37 178.6(3) . . . . ?
C33 C34 C35 C36 1.1(5) . . . . ?
C33 C34 C37 C38 30.7(4) . . . . ?
C33 C34 C37 C42 -147.6(3) . . . . ?
C34 C35 C36 C31 -0.3(5) . . . . ?
C34 C37 C38 C39 -177.5(3) . . . . ?
C34 C37 C42 C41 177.0(3) . . . . ?
C35 C34 C37 C38 -150.0(3) . . . . ?
C35 C34 C37 C42 31.6(5) . . . . ?
C36 C31 C32 C33 1.4(5) . . . . ?
C37 C34 C35 C36 -178.2(3) . . . . ?
C37 C38 C39 C40 -0.4(5) . . . . ?
C38 C37 C42 C41 -1.4(5) . . . . ?
C38 C39 C40 C41 0.4(5) . . . . ?
C39 C40 C41 C42 -0.9(5) . . . . ?
C40 C41 C42 C37 1.4(5) . . . . ?
C42 C37 C38 C39 0.9(5) . . . . ?

####################################################################### 
# 
# 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_mk159m
_database_code_depnum_ccdc_archive 'CCDC 1058830'
_audit_update_record             
;
2015-04-09 deposited with the CCDC.
2015-05-18 downloaded from the CCDC.
;
_audit_creation_date             2013-05-14
_audit_creation_method           
;
  Olex2 1.2
  (compiled Apr 23 2013 17:59:47, GUI svn.r4466)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C51 H33 N O4, 0.5(C6 H6)'
_chemical_formula_sum            'C54 H36 N O4'
_chemical_formula_weight         762.84
_chemical_melting_point          ?
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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, -y, -z'

_cell_length_a                   9.7344(15)
_cell_length_b                   12.477(2)
_cell_length_c                   16.268(3)
_cell_angle_alpha                91.644(3)
_cell_angle_beta                 99.097(3)
_cell_angle_gamma                94.093(3)
_cell_volume                     1944.4(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5420
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.33
_cell_measurement_theta_min      2.54
_exptl_absorpt_coefficient_mu    0.082
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.303
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             798
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.25
_exptl_special_details           
;
 The data collection nominally covered a full sphere of reciprocal space by
 a combination of 6 sets of ω and φ scans each set at different φ and/or
 ω angles and each scan (15 s exposure) covering -0.300° degrees.
 The crystal to detector distance was 4.956 cm.
;
_diffrn_reflns_av_R_equivalents  0.0347
_diffrn_reflns_av_unetI/netI     0.0323
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            28822
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         1.64
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_current           35.0
_diffrn_source_power             1.575
_diffrn_source_target            Mo
_diffrn_source_voltage           45.0
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                6538
_reflns_number_total             7943
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       'SAINT v6.45A (Bruker, 2003)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v6.45A (Bruker, 2003)'
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;
SHELXL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    
;
SHELXS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_refine_diff_density_max         0.477
_refine_diff_density_min         -0.347
_refine_diff_density_rms         0.049
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     518
_refine_ls_number_reflns         7943
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0503
_refine_ls_R_factor_gt           0.0419
_refine_ls_restrained_S_all      1.069
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0654P)²+0.1904P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1107
_refine_ls_wR_factor_ref         0.1157
_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. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Others
 Fixed Sof: C61(0.5) H61(0.5) C62(0.5) H62(0.5) C63(0.5) H63(0.5) C64(0.5)
 H64(0.5) C65(0.5) H65(0.5) C66(0.5) H66(0.5)
3.a :
 C61(C62,C63,C64,C65,C66)
3.b Ternary CH refined with riding coordinates:
 C3(H3), C6(H6)
3.c Aromatic/amide H refined with riding coordinates:
 C11(H11), C12(H12), C13(H13), C14(H14), C17(H17), C18(H18), C19(H19),
 C20(H20), C23(H23), C24(H24), C25(H25), C26(H26), C27(H27), C29(H29), C30(H30),
  C31(H31), C32(H32), C33(H33), C36(H36), C37(H37), C38(H38), C39(H39),
 C41(H41), C42(H42), C44(H44), C45(H45), C47(H47), C48(H48), C49(H49), C50(H50),
  C51(H51), C61(H61), C62(H62), C63(H63), C64(H64), C65(H65), C66(H66)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.81340(10) 0.53224(7) 1.03100(6) 0.0231(2) Uani 1 1 d . . .
O2 O 0.88649(10) 0.34421(7) 0.73079(6) 0.0245(2) Uani 1 1 d . . .
O3 O 0.68944(10) 0.66556(7) 0.70542(6) 0.0252(2) Uani 1 1 d . . .
O4 O 0.88165(10) 0.61373(7) 0.58104(6) 0.0245(2) Uani 1 1 d . . .
N1 N 0.77884(11) 0.49966(8) 0.69987(7) 0.0188(2) Uani 1 1 d . . .
C1 C 0.77872(13) 0.52003(10) 0.95746(8) 0.0168(3) Uani 1 1 d . . .
C2 C 0.78975(13) 0.42124(10) 0.89943(8) 0.0170(3) Uani 1 1 d . . .
C3 C 0.87848(13) 0.48100(10) 0.83969(8) 0.0176(3) Uani 1 1 d . . .
H3 H 0.9801 0.4874 0.8634 0.021 Uiso 1 1 calc R . .
C4 C 0.85267(13) 0.43028(10) 0.75282(8) 0.0185(3) Uani 1 1 d . . .
C5 C 0.75392(13) 0.59581(10) 0.73942(8) 0.0191(3) Uani 1 1 d . . .
C6 C 0.81907(13) 0.59300(10) 0.83072(8) 0.0179(3) Uani 1 1 d . . .
H6 H 0.8949 0.6519 0.8457 0.022 Uiso 1 1 calc R . .
C7 C 0.70890(13) 0.59595(10) 0.89189(8) 0.0176(3) Uani 1 1 d . . .
C8 C 0.58874(13) 0.51408(10) 0.85405(8) 0.0171(3) Uani 1 1 d . . .
C9 C 0.63801(13) 0.41368(10) 0.85564(8) 0.0171(3) Uani 1 1 d . . .
C10 C 0.55629(13) 0.32120(10) 0.81496(8) 0.0184(3) Uani 1 1 d . . .
C11 C 0.61135(14) 0.22039(10) 0.80534(8) 0.0221(3) Uani 1 1 d . . .
H11 H 0.7066 0.2122 0.8264 0.026 Uiso 1 1 calc R . .
C12 C 0.52887(16) 0.13430(11) 0.76591(9) 0.0287(3) Uani 1 1 d . . .
H12 H 0.5675 0.0675 0.7589 0.034 Uiso 1 1 calc R . .
C13 C 0.38842(17) 0.14510(12) 0.73626(10) 0.0339(4) Uani 1 1 d . . .
H13 H 0.3304 0.0846 0.7113 0.041 Uiso 1 1 calc R . .
C14 C 0.33341(15) 0.24247(11) 0.74288(9) 0.0293(3) Uani 1 1 d . . .
H14 H 0.2377 0.2484 0.7217 0.035 Uiso 1 1 calc R . .
C15 C 0.41525(14) 0.33417(11) 0.78037(8) 0.0211(3) Uani 1 1 d . . .
C16 C 0.36089(13) 0.44006(11) 0.78116(8) 0.0196(3) Uani 1 1 d . . .
C17 C 0.22320(14) 0.45666(11) 0.74426(8) 0.0232(3) Uani 1 1 d . . .
H17 H 0.1618 0.3964 0.7224 0.028 Uiso 1 1 calc R . .
C18 C 0.17584(14) 0.55760(12) 0.73920(9) 0.0259(3) Uani 1 1 d . . .
H18 H 0.0831 0.5666 0.7133 0.031 Uiso 1 1 calc R . .
C19 C 0.26360(15) 0.64711(12) 0.77211(9) 0.0273(3) Uani 1 1 d . . .
H19 H 0.2305 0.7169 0.7686 0.033 Uiso 1 1 calc R . .
C20 C 0.39748(14) 0.63443(11) 0.80954(8) 0.0239(3) Uani 1 1 d . . .
H20 H 0.4563 0.6958 0.8319 0.029 Uiso 1 1 calc R . .
C21 C 0.44932(13) 0.53163(10) 0.81537(8) 0.0185(3) Uani 1 1 d . . .
C22 C 0.84388(13) 0.32452(10) 0.94288(8) 0.0182(3) Uani 1 1 d . . .
C23 C 0.95862(13) 0.27465(10) 0.92348(8) 0.0210(3) Uani 1 1 d . . .
H23 H 1.0093 0.3039 0.8829 0.025 Uiso 1 1 calc R . .
C24 C 0.99956(14) 0.18228(10) 0.96314(9) 0.0241(3) Uani 1 1 d . . .
H24 H 1.0781 0.1487 0.9495 0.029 Uiso 1 1 calc R . .
C25 C 0.92680(15) 0.13881(11) 1.02236(9) 0.0271(3) Uani 1 1 d . . .
H25 H 0.9539 0.0748 1.0486 0.033 Uiso 1 1 calc R . .
C26 C 0.81403(15) 0.18939(11) 1.04315(9) 0.0260(3) Uani 1 1 d . . .
H26 H 0.7645 0.1605 1.0843 0.031 Uiso 1 1 calc R . .
C27 C 0.77332(14) 0.28168(10) 1.00417(8) 0.0225(3) Uani 1 1 d . . .
H27 H 0.6966 0.3162 1.0193 0.027 Uiso 1 1 calc R . .
C28 C 0.68224(13) 0.70540(10) 0.92433(8) 0.0191(3) Uani 1 1 d . . .
C29 C 0.62874(14) 0.71524(11) 0.99841(9) 0.0225(3) Uani 1 1 d . . .
H29 H 0.6074 0.6527 1.0274 0.027 Uiso 1 1 calc R . .
C30 C 0.60632(14) 0.81610(11) 1.03024(9) 0.0269(3) Uani 1 1 d . . .
H30 H 0.5704 0.8221 1.0810 0.032 Uiso 1 1 calc R . .
C31 C 0.63612(14) 0.90763(11) 0.98824(9) 0.0271(3) Uani 1 1 d . . .
H31 H 0.6217 0.9764 1.0104 0.033 Uiso 1 1 calc R . .
C32 C 0.68693(14) 0.89857(11) 0.91389(9) 0.0262(3) Uani 1 1 d . . .
H32 H 0.7061 0.9612 0.8845 0.031 Uiso 1 1 calc R . .
C33 C 0.71005(14) 0.79826(10) 0.88193(9) 0.0227(3) Uani 1 1 d . . .
H33 H 0.7451 0.7927 0.8308 0.027 Uiso 1 1 calc R . .
C34 C 0.72777(13) 0.47335(10) 0.61368(8) 0.0198(3) Uani 1 1 d . . .
C35 C 0.77706(13) 0.53486(10) 0.55311(8) 0.0205(3) Uani 1 1 d . . .
C36 C 0.72472(14) 0.51203(11) 0.46965(8) 0.0240(3) Uani 1 1 d . . .
H36 H 0.7567 0.5547 0.4280 0.029 Uiso 1 1 calc R . .
C37 C 0.62581(15) 0.42684(11) 0.44734(9) 0.0269(3) Uani 1 1 d . . .
H37 H 0.5898 0.4113 0.3902 0.032 Uiso 1 1 calc R . .
C38 C 0.57873(15) 0.36407(11) 0.50734(9) 0.0282(3) Uani 1 1 d . . .
H38 H 0.5118 0.3050 0.4913 0.034 Uiso 1 1 calc R . .
C39 C 0.62940(14) 0.38742(11) 0.59106(9) 0.0247(3) Uani 1 1 d . . .
H39 H 0.5969 0.3448 0.6326 0.030 Uiso 1 1 calc R . .
C40 C 0.90217(14) 0.69499(10) 0.52532(8) 0.0215(3) Uani 1 1 d . . .
C41 C 0.81020(14) 0.77442(11) 0.51389(9) 0.0248(3) Uani 1 1 d . . .
H41 H 0.7329 0.7739 0.5430 0.030 Uiso 1 1 calc R . .
C42 C 0.83196(14) 0.85485(11) 0.45949(8) 0.0243(3) Uani 1 1 d . . .
H42 H 0.7687 0.9096 0.4513 0.029 Uiso 1 1 calc R . .
C43 C 0.94540(14) 0.85689(10) 0.41646(8) 0.0210(3) Uani 1 1 d . . .
C44 C 1.03745(14) 0.77636(10) 0.43052(8) 0.0225(3) Uani 1 1 d . . .
H44 H 1.1159 0.7769 0.4024 0.027 Uiso 1 1 calc R . .
C45 C 1.01640(14) 0.69531(11) 0.48501(8) 0.0230(3) Uani 1 1 d . . .
H45 H 1.0799 0.6409 0.4943 0.028 Uiso 1 1 calc R . .
C46 C 0.96655(14) 0.94247(11) 0.35684(8) 0.0235(3) Uani 1 1 d . . .
C47 C 0.93086(16) 1.04672(11) 0.37131(9) 0.0287(3) Uani 1 1 d . . .
H47 H 0.8923 1.0634 0.4198 0.034 Uiso 1 1 calc R . .
C48 C 0.95088(18) 1.12650(12) 0.31588(10) 0.0360(4) Uani 1 1 d . . .
H48 H 0.9268 1.1974 0.3270 0.043 Uiso 1 1 calc R . .
C49 C 1.00544(18) 1.10359(13) 0.24487(10) 0.0383(4) Uani 1 1 d . . .
H49 H 1.0186 1.1583 0.2068 0.046 Uiso 1 1 calc R . .
C50 C 1.04106(18) 1.00026(13) 0.22928(10) 0.0361(4) Uani 1 1 d . . .
H50 H 1.0788 0.9842 0.1804 0.043 Uiso 1 1 calc R . .
C51 C 1.02199(16) 0.92021(12) 0.28458(9) 0.0289(3) Uani 1 1 d . . .
H51 H 1.0468 0.8496 0.2733 0.035 Uiso 1 1 calc R . .
C61 C 0.3991(3) -0.07011(19) 0.49443(15) 0.0383(8) Uiso 0.50 1 d PG A -1
H61 H 0.3303 -0.1261 0.5002 0.046 Uiso 0.50 1 calc PR A -1
C62 C 0.3841(3) -0.0090(2) 0.42471(14) 0.0444(9) Uiso 0.50 1 d PG A -1
H62 H 0.3049 -0.0230 0.3825 0.053 Uiso 0.50 1 calc PR A -1
C63 C 0.4839(3) 0.0723(2) 0.41628(14) 0.0536(10) Uiso 0.50 1 d PG A -1
H63 H 0.4735 0.1144 0.3683 0.064 Uiso 0.50 1 calc PR A -1
C64 C 0.5988(3) 0.0925(2) 0.47761(15) 0.0426(9) Uiso 0.50 1 d PG A -1
H64 H 0.6677 0.1485 0.4718 0.051 Uiso 0.50 1 calc PR A -1
C65 C 0.6138(3) 0.0314(2) 0.54734(14) 0.0385(8) Uiso 0.50 1 d PG A -1
H65 H 0.6930 0.0453 0.5896 0.046 Uiso 0.50 1 calc PR A -1
C66 C 0.5140(3) -0.0499(2) 0.55572(14) 0.0528(10) Uiso 0.50 1 d PG A -1
H66 H 0.5244 -0.0920 0.6037 0.063 Uiso 0.50 1 calc PR A -1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C1 1.1930(15) . ?
O2 C4 1.2065(15) . ?
O3 C5 1.2054(15) . ?
O4 C35 1.3771(16) . ?
O4 C40 1.4038(16) . ?
N1 C4 1.3942(17) . ?
N1 C5 1.3996(16) . ?
N1 C34 1.4320(17) . ?
C1 C2 1.5511(17) . ?
C1 C7 1.5549(18) . ?
C2 C3 1.5691(17) . ?
C2 C9 1.5303(17) . ?
C2 C22 1.5018(18) . ?
C3 H3 1.0000 . ?
C3 C4 1.5081(18) . ?
C3 C6 1.5520(17) . ?
C5 C6 1.5225(18) . ?
C6 H6 1.0000 . ?
C6 C7 1.5757(18) . ?
C7 C8 1.5350(17) . ?
C7 C28 1.5044(17) . ?
C8 C9 1.3725(17) . ?
C8 C21 1.4373(18) . ?
C9 C10 1.4356(17) . ?
C10 C11 1.4161(18) . ?
C10 C15 1.4214(19) . ?
C11 H11 0.9500 . ?
C11 C12 1.3727(19) . ?
C12 H12 0.9500 . ?
C12 C13 1.393(2) . ?
C13 H13 0.9500 . ?
C13 C14 1.370(2) . ?
C14 H14 0.9500 . ?
C14 C15 1.4113(18) . ?
C15 C16 1.4583(19) . ?
C16 C17 1.4114(18) . ?
C16 C21 1.4241(18) . ?
C17 H17 0.9500 . ?
C17 C18 1.3721(19) . ?
C18 H18 0.9500 . ?
C18 C19 1.396(2) . ?
C19 H19 0.9500 . ?
C19 C20 1.370(2) . ?
C20 H20 0.9500 . ?
C20 C21 1.4117(18) . ?
C22 C23 1.3906(18) . ?
C22 C27 1.3951(19) . ?
C23 H23 0.9500 . ?
C23 C24 1.3893(19) . ?
C24 H24 0.9500 . ?
C24 C25 1.384(2) . ?
C25 H25 0.9500 . ?
C25 C26 1.386(2) . ?
C26 H26 0.9500 . ?
C26 C27 1.3830(19) . ?
C27 H27 0.9500 . ?
C28 C29 1.3919(19) . ?
C28 C33 1.3970(19) . ?
C29 H29 0.9500 . ?
C29 C30 1.3918(18) . ?
C30 H30 0.9500 . ?
C30 C31 1.384(2) . ?
C31 H31 0.9500 . ?
C31 C32 1.382(2) . ?
C32 H32 0.9500 . ?
C32 C33 1.3882(18) . ?
C33 H33 0.9500 . ?
C34 C35 1.3894(19) . ?
C34 C39 1.3860(19) . ?
C35 C36 1.3866(19) . ?
C36 H36 0.9500 . ?
C36 C37 1.382(2) . ?
C37 H37 0.9500 . ?
C37 C38 1.382(2) . ?
C38 H38 0.9500 . ?
C38 C39 1.388(2) . ?
C39 H39 0.9500 . ?
C40 C41 1.3794(19) . ?
C40 C45 1.3771(19) . ?
C41 H41 0.9500 . ?
C41 C42 1.384(2) . ?
C42 H42 0.9500 . ?
C42 C43 1.397(2) . ?
C43 C44 1.3933(19) . ?
C43 C46 1.4881(19) . ?
C44 H44 0.9500 . ?
C44 C45 1.3892(19) . ?
C45 H45 0.9500 . ?
C46 C47 1.3932(19) . ?
C46 C51 1.398(2) . ?
C47 H47 0.9500 . ?
C47 C48 1.386(2) . ?
C48 H48 0.9500 . ?
C48 C49 1.377(2) . ?
C49 H49 0.9500 . ?
C49 C50 1.385(2) . ?
C50 H50 0.9500 . ?
C50 C51 1.385(2) . ?
C51 H51 0.9500 . ?
C61 H61 0.9500 . ?
C61 C62 1.3790(14) . ?
C61 C66 1.3790(14) . ?
C62 H62 0.9500 . ?
C62 C63 1.3791(14) . ?
C63 H63 0.9500 . ?
C63 C64 1.3796(14) . ?
C64 H64 0.9500 . ?
C64 C65 1.3792(14) . ?
C65 H65 0.9500 . ?
C65 C66 1.3788(14) . ?
C66 H66 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
C35 O4 C40 115.94(10) . . ?
C4 N1 C5 113.85(11) . . ?
C4 N1 C34 123.24(10) . . ?
C5 N1 C34 122.86(11) . . ?
O1 C1 C2 129.46(12) . . ?
O1 C1 C7 131.09(11) . . ?
C2 C1 C7 99.46(10) . . ?
C1 C2 C3 96.90(9) . . ?
C9 C2 C1 96.41(9) . . ?
C9 C2 C3 106.61(10) . . ?
C22 C2 C1 115.19(10) . . ?
C22 C2 C3 119.20(11) . . ?
C22 C2 C9 118.32(10) . . ?
C2 C3 H3 111.5 . . ?
C4 C3 C2 112.46(10) . . ?
C4 C3 H3 111.5 . . ?
C4 C3 C6 105.24(10) . . ?
C6 C3 C2 104.31(10) . . ?
C6 C3 H3 111.5 . . ?
O2 C4 N1 124.24(12) . . ?
O2 C4 C3 127.52(12) . . ?
N1 C4 C3 108.23(10) . . ?
O3 C5 N1 124.47(12) . . ?
O3 C5 C6 127.84(11) . . ?
N1 C5 C6 107.67(10) . . ?
C3 C6 H6 110.9 . . ?
C3 C6 C7 105.70(10) . . ?
C5 C6 C3 104.87(10) . . ?
C5 C6 H6 110.9 . . ?
C5 C6 C7 113.16(10) . . ?
C7 C6 H6 110.9 . . ?
C1 C7 C6 97.58(10) . . ?
C8 C7 C1 95.66(9) . . ?
C8 C7 C6 105.31(10) . . ?
C28 C7 C1 116.16(11) . . ?
C28 C7 C6 116.29(10) . . ?
C28 C7 C8 121.58(11) . . ?
C9 C8 C7 108.35(11) . . ?
C9 C8 C21 121.81(11) . . ?
C21 C8 C7 129.63(11) . . ?
C8 C9 C2 109.56(11) . . ?
C8 C9 C10 122.05(11) . . ?
C10 C9 C2 128.21(11) . . ?
C11 C10 C9 123.04(12) . . ?
C11 C10 C15 119.35(12) . . ?
C15 C10 C9 117.56(11) . . ?
C10 C11 H11 119.6 . . ?
C12 C11 C10 120.84(13) . . ?
C12 C11 H11 119.6 . . ?
C11 C12 H12 120.1 . . ?
C11 C12 C13 119.88(13) . . ?
C13 C12 H12 120.1 . . ?
C12 C13 H13 119.8 . . ?
C14 C13 C12 120.41(13) . . ?
C14 C13 H13 119.8 . . ?
C13 C14 H14 119.1 . . ?
C13 C14 C15 121.72(13) . . ?
C15 C14 H14 119.1 . . ?
C10 C15 C16 120.29(11) . . ?
C14 C15 C10 117.62(12) . . ?
C14 C15 C16 122.04(12) . . ?
C17 C16 C15 121.80(12) . . ?
C17 C16 C21 117.84(12) . . ?
C21 C16 C15 120.26(11) . . ?
C16 C17 H17 119.2 . . ?
C18 C17 C16 121.66(13) . . ?
C18 C17 H17 119.2 . . ?
C17 C18 H18 119.9 . . ?
C17 C18 C19 120.15(13) . . ?
C19 C18 H18 119.9 . . ?
C18 C19 H19 120.0 . . ?
C20 C19 C18 120.08(13) . . ?
C20 C19 H19 120.0 . . ?
C19 C20 H20 119.5 . . ?
C19 C20 C21 121.06(13) . . ?
C21 C20 H20 119.5 . . ?
C16 C21 C8 117.62(11) . . ?
C20 C21 C8 123.19(12) . . ?
C20 C21 C16 119.19(12) . . ?
C23 C22 C2 123.06(12) . . ?
C23 C22 C27 118.80(12) . . ?
C27 C22 C2 118.13(11) . . ?
C22 C23 H23 119.8 . . ?
C24 C23 C22 120.32(13) . . ?
C24 C23 H23 119.8 . . ?
C23 C24 H24 119.8 . . ?
C25 C24 C23 120.47(13) . . ?
C25 C24 H24 119.8 . . ?
C24 C25 H25 120.3 . . ?
C24 C25 C26 119.46(13) . . ?
C26 C25 H25 120.3 . . ?
C25 C26 H26 119.9 . . ?
C27 C26 C25 120.29(14) . . ?
C27 C26 H26 119.9 . . ?
C22 C27 H27 119.7 . . ?
C26 C27 C22 120.64(13) . . ?
C26 C27 H27 119.7 . . ?
C29 C28 C7 119.65(12) . . ?
C29 C28 C33 118.75(12) . . ?
C33 C28 C7 121.61(12) . . ?
C28 C29 H29 119.8 . . ?
C30 C29 C28 120.38(13) . . ?
C30 C29 H29 119.8 . . ?
C29 C30 H30 119.8 . . ?
C31 C30 C29 120.31(13) . . ?
C31 C30 H30 119.8 . . ?
C30 C31 H31 120.1 . . ?
C32 C31 C30 119.75(12) . . ?
C32 C31 H31 120.1 . . ?
C31 C32 H32 119.9 . . ?
C31 C32 C33 120.25(13) . . ?
C33 C32 H32 119.9 . . ?
C28 C33 H33 119.7 . . ?
C32 C33 C28 120.54(13) . . ?
C32 C33 H33 119.7 . . ?
C35 C34 N1 119.51(11) . . ?
C39 C34 N1 120.11(12) . . ?
C39 C34 C35 120.38(12) . . ?
O4 C35 C34 116.33(11) . . ?
O4 C35 C36 123.79(12) . . ?
C36 C35 C34 119.82(12) . . ?
C35 C36 H36 120.2 . . ?
C37 C36 C35 119.64(13) . . ?
C37 C36 H36 120.2 . . ?
C36 C37 H37 119.7 . . ?
C36 C37 C38 120.68(13) . . ?
C38 C37 H37 119.7 . . ?
C37 C38 H38 120.0 . . ?
C37 C38 C39 119.93(13) . . ?
C39 C38 H38 120.0 . . ?
C34 C39 C38 119.53(13) . . ?
C34 C39 H39 120.2 . . ?
C38 C39 H39 120.2 . . ?
C41 C40 O4 119.51(12) . . ?
C45 C40 O4 119.06(12) . . ?
C45 C40 C41 121.40(13) . . ?
C40 C41 H41 120.4 . . ?
C40 C41 C42 119.16(13) . . ?
C42 C41 H41 120.4 . . ?
C41 C42 H42 119.5 . . ?
C41 C42 C43 121.09(13) . . ?
C43 C42 H42 119.5 . . ?
C42 C43 C46 120.76(12) . . ?
C44 C43 C42 118.22(12) . . ?
C44 C43 C46 121.02(12) . . ?
C43 C44 H44 119.5 . . ?
C45 C44 C43 121.08(13) . . ?
C45 C44 H44 119.5 . . ?
C40 C45 C44 119.05(13) . . ?
C40 C45 H45 120.5 . . ?
C44 C45 H45 120.5 . . ?
C47 C46 C43 120.89(13) . . ?
C47 C46 C51 118.24(13) . . ?
C51 C46 C43 120.87(12) . . ?
C46 C47 H47 119.6 . . ?
C48 C47 C46 120.89(14) . . ?
C48 C47 H47 119.6 . . ?
C47 C48 H48 119.8 . . ?
C49 C48 C47 120.34(14) . . ?
C49 C48 H48 119.8 . . ?
C48 C49 H49 120.2 . . ?
C48 C49 C50 119.58(14) . . ?
C50 C49 H49 120.2 . . ?
C49 C50 H50 119.8 . . ?
C51 C50 C49 120.42(15) . . ?
C51 C50 H50 119.8 . . ?
C46 C51 H51 119.7 . . ?
C50 C51 C46 120.52(14) . . ?
C50 C51 H51 119.7 . . ?
C62 C61 H61 120.0 . . ?
C66 C61 H61 120.0 . . ?
C66 C61 C62 120.0 . . ?
C61 C62 H62 120.0 . . ?
C61 C62 C63 120.0 . . ?
C63 C62 H62 120.0 . . ?
C62 C63 H63 120.0 . . ?
C62 C63 C64 120.0 . . ?
C64 C63 H63 120.0 . . ?
C63 C64 H64 120.0 . . ?
C65 C64 C63 120.0 . . ?
C65 C64 H64 120.0 . . ?
C64 C65 H65 120.0 . . ?
C66 C65 C64 120.0 . . ?
C66 C65 H65 120.0 . . ?
C61 C66 H66 120.0 . . ?
C65 C66 C61 120.0 . . ?
C65 C66 H66 120.0 . . ?

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
O1 C1 C2 C3 -122.69(14) . . . . ?
O1 C1 C2 C9 129.65(14) . . . . ?
O1 C1 C2 C22 4.18(19) . . . . ?
O1 C1 C7 C6 126.03(14) . . . . ?
O1 C1 C7 C8 -127.66(14) . . . . ?
O1 C1 C7 C28 1.8(2) . . . . ?
O3 C5 C6 C3 176.02(13) . . . . ?
O3 C5 C6 C7 61.30(17) . . . . ?
O4 C35 C36 C37 175.91(12) . . . . ?
O4 C40 C41 C42 179.35(11) . . . . ?
O4 C40 C45 C44 -179.35(11) . . . . ?
N1 C5 C6 C3 -2.59(13) . . . . ?
N1 C5 C6 C7 -117.31(11) . . . . ?
N1 C34 C35 O4 4.73(17) . . . . ?
N1 C34 C35 C36 -177.90(11) . . . . ?
N1 C34 C39 C38 178.75(12) . . . . ?
C1 C2 C3 C4 -151.26(10) . . . . ?
C1 C2 C3 C6 -37.75(11) . . . . ?
C1 C2 C9 C8 29.18(12) . . . . ?
C1 C2 C9 C10 -155.69(13) . . . . ?
C1 C2 C22 C23 -124.69(13) . . . . ?
C1 C2 C22 C27 56.82(15) . . . . ?
C1 C7 C8 C9 -34.80(12) . . . . ?
C1 C7 C8 C21 150.45(13) . . . . ?
C1 C7 C28 C29 -43.08(16) . . . . ?
C1 C7 C28 C33 136.83(12) . . . . ?
C2 C1 C7 C6 -54.49(10) . . . . ?
C2 C1 C7 C8 51.82(10) . . . . ?
C2 C1 C7 C28 -178.76(10) . . . . ?
C2 C3 C4 O2 -69.64(17) . . . . ?
C2 C3 C4 N1 109.32(12) . . . . ?
C2 C3 C6 C5 -114.85(10) . . . . ?
C2 C3 C6 C7 4.98(12) . . . . ?
C2 C9 C10 C11 -4.0(2) . . . . ?
C2 C9 C10 C15 178.46(12) . . . . ?
C2 C22 C23 C24 -176.87(11) . . . . ?
C2 C22 C27 C26 176.59(11) . . . . ?
C3 C2 C9 C8 -70.01(12) . . . . ?
C3 C2 C9 C10 105.12(14) . . . . ?
C3 C2 C22 C23 -10.18(17) . . . . ?
C3 C2 C22 C27 171.33(11) . . . . ?
C3 C6 C7 C1 29.78(11) . . . . ?
C3 C6 C7 C8 -68.25(12) . . . . ?
C3 C6 C7 C28 153.95(11) . . . . ?
C4 N1 C5 O3 -178.31(12) . . . . ?
C4 N1 C5 C6 0.36(14) . . . . ?
C4 N1 C34 C35 -117.54(14) . . . . ?
C4 N1 C34 C39 62.77(17) . . . . ?
C4 C3 C6 C5 3.71(12) . . . . ?
C4 C3 C6 C7 123.54(10) . . . . ?
C5 N1 C4 O2 -178.85(12) . . . . ?
C5 N1 C4 C3 2.14(14) . . . . ?
C5 N1 C34 C35 65.24(16) . . . . ?
C5 N1 C34 C39 -114.45(14) . . . . ?
C5 C6 C7 C1 144.00(10) . . . . ?
C5 C6 C7 C8 45.97(13) . . . . ?
C5 C6 C7 C28 -91.83(13) . . . . ?
C6 C3 C4 O2 177.41(12) . . . . ?
C6 C3 C4 N1 -3.62(13) . . . . ?
C6 C7 C8 C9 64.67(12) . . . . ?
C6 C7 C8 C21 -110.08(14) . . . . ?
C6 C7 C28 C29 -157.06(11) . . . . ?
C6 C7 C28 C33 22.85(17) . . . . ?
C7 C1 C2 C3 57.82(10) . . . . ?
C7 C1 C2 C9 -49.84(10) . . . . ?
C7 C1 C2 C22 -175.31(10) . . . . ?
C7 C8 C9 C2 3.71(14) . . . . ?
C7 C8 C9 C10 -171.78(11) . . . . ?
C7 C8 C21 C16 176.54(12) . . . . ?
C7 C8 C21 C20 -3.1(2) . . . . ?
C7 C28 C29 C30 178.60(12) . . . . ?
C7 C28 C33 C32 -178.84(12) . . . . ?
C8 C7 C28 C29 72.44(16) . . . . ?
C8 C7 C28 C33 -107.64(14) . . . . ?
C8 C9 C10 C11 170.58(12) . . . . ?
C8 C9 C10 C15 -6.95(18) . . . . ?
C9 C2 C3 C4 -52.44(13) . . . . ?
C9 C2 C3 C6 61.07(12) . . . . ?
C9 C2 C22 C23 122.14(13) . . . . ?
C9 C2 C22 C27 -56.35(15) . . . . ?
C9 C8 C21 C16 2.41(18) . . . . ?
C9 C8 C21 C20 -177.20(12) . . . . ?
C9 C10 C11 C12 -179.99(13) . . . . ?
C9 C10 C15 C14 -177.87(12) . . . . ?
C9 C10 C15 C16 4.62(18) . . . . ?
C10 C11 C12 C13 -1.3(2) . . . . ?
C10 C15 C16 C17 177.28(12) . . . . ?
C10 C15 C16 C21 1.03(19) . . . . ?
C11 C10 C15 C14 4.50(19) . . . . ?
C11 C10 C15 C16 -173.00(12) . . . . ?
C11 C12 C13 C14 2.9(2) . . . . ?
C12 C13 C14 C15 -0.8(2) . . . . ?
C13 C14 C15 C10 -3.0(2) . . . . ?
C13 C14 C15 C16 174.51(14) . . . . ?
C14 C15 C16 C17 -0.1(2) . . . . ?
C14 C15 C16 C21 -176.36(13) . . . . ?
C15 C10 C11 C12 -2.5(2) . . . . ?
C15 C16 C17 C18 -174.71(12) . . . . ?
C15 C16 C21 C8 -4.56(18) . . . . ?
C15 C16 C21 C20 175.06(12) . . . . ?
C16 C17 C18 C19 -1.0(2) . . . . ?
C17 C16 C21 C8 179.04(11) . . . . ?
C17 C16 C21 C20 -1.34(18) . . . . ?
C17 C18 C19 C20 0.0(2) . . . . ?
C18 C19 C20 C21 0.2(2) . . . . ?
C19 C20 C21 C8 -179.94(13) . . . . ?
C19 C20 C21 C16 0.5(2) . . . . ?
C21 C8 C9 C2 178.96(11) . . . . ?
C21 C8 C9 C10 3.47(19) . . . . ?
C21 C16 C17 C18 1.63(19) . . . . ?
C22 C2 C3 C4 84.77(13) . . . . ?
C22 C2 C3 C6 -161.72(10) . . . . ?
C22 C2 C9 C8 152.34(11) . . . . ?
C22 C2 C9 C10 -32.53(18) . . . . ?
C22 C23 C24 C25 -0.01(19) . . . . ?
C23 C22 C27 C26 -1.97(19) . . . . ?
C23 C24 C25 C26 -1.3(2) . . . . ?
C24 C25 C26 C27 0.9(2) . . . . ?
C25 C26 C27 C22 0.7(2) . . . . ?
C27 C22 C23 C24 1.62(18) . . . . ?
C28 C7 C8 C9 -160.32(11) . . . . ?
C28 C7 C8 C21 24.9(2) . . . . ?
C28 C29 C30 C31 0.4(2) . . . . ?
C29 C28 C33 C32 1.1(2) . . . . ?
C29 C30 C31 C32 0.7(2) . . . . ?
C30 C31 C32 C33 -1.0(2) . . . . ?
C31 C32 C33 C28 0.1(2) . . . . ?
C33 C28 C29 C30 -1.32(19) . . . . ?
C34 N1 C4 O2 3.70(19) . . . . ?
C34 N1 C4 C3 -175.30(11) . . . . ?
C34 N1 C5 O3 -0.8(2) . . . . ?
C34 N1 C5 C6 177.82(11) . . . . ?
C34 C35 C36 C37 -1.26(19) . . . . ?
C35 O4 C40 C41 76.28(15) . . . . ?
C35 O4 C40 C45 -105.60(14) . . . . ?
C35 C34 C39 C38 -0.9(2) . . . . ?
C35 C36 C37 C38 -0.1(2) . . . . ?
C36 C37 C38 C39 1.0(2) . . . . ?
C37 C38 C39 C34 -0.4(2) . . . . ?
C39 C34 C35 O4 -175.58(12) . . . . ?
C39 C34 C35 C36 1.80(19) . . . . ?
C40 O4 C35 C34 -161.59(11) . . . . ?
C40 O4 C35 C36 21.15(18) . . . . ?
C40 C41 C42 C43 -0.22(19) . . . . ?
C41 C40 C45 C44 -1.3(2) . . . . ?
C41 C42 C43 C44 -0.79(19) . . . . ?
C41 C42 C43 C46 178.82(12) . . . . ?
C42 C43 C44 C45 0.80(19) . . . . ?
C42 C43 C46 C47 34.56(18) . . . . ?
C42 C43 C46 C51 -145.06(14) . . . . ?
C43 C44 C45 C40 0.21(19) . . . . ?
C43 C46 C47 C48 179.84(13) . . . . ?
C43 C46 C51 C50 179.85(13) . . . . ?
C44 C43 C46 C47 -145.85(13) . . . . ?
C44 C43 C46 C51 34.54(19) . . . . ?
C45 C40 C41 C42 1.3(2) . . . . ?
C46 C43 C44 C45 -178.81(12) . . . . ?
C46 C47 C48 C49 0.6(2) . . . . ?
C47 C46 C51 C50 0.2(2) . . . . ?
C47 C48 C49 C50 -0.4(2) . . . . ?
C48 C49 C50 C51 0.0(2) . . . . ?
C49 C50 C51 C46 0.0(2) . . . . ?
C51 C46 C47 C48 -0.5(2) . . . . ?
C61 C62 C63 C64 0.0 . . . . ?
C62 C61 C66 C65 0.0 . . . . ?
C62 C63 C64 C65 0.0 . . . . ?
C63 C64 C65 C66 0.0 . . . . ?
C64 C65 C66 C61 0.0 . . . . ?
C66 C61 C62 C63 0.0 . . . . ?

