# Electronic Supplementary Material (ESI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
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# Crystallographic Data Centre (CCDC).
# 
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# 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 
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data_C1-N6
_database_code_depnum_ccdc_archive 'CCDC 1475472'
_audit_update_record             
;
2016-04-21 deposited with the CCDC.
2016-06-17 downloaded from the CCDC.
;
_audit_creation_date             2016-03-23
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C106 H56 N6 O2'
_chemical_formula_sum            'C106 H56 N6 O2'
_chemical_formula_weight         1445.56
_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'

_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                   16.792(3)
_cell_length_b                   19.978(4)
_cell_length_c                   23.171(5)
_cell_angle_alpha                102.93(3)
_cell_angle_beta                 101.11(3)
_cell_angle_gamma                112.55(3)
_cell_volume                     6654(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6228
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      21.48
_cell_measurement_theta_min      1.02
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.043
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'XDS (Kabsch, 1993)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'pale brown'
_exptl_crystal_density_diffrn    0.722
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    ?
_exptl_crystal_description       rod
_exptl_crystal_F_000             1500
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0487
_diffrn_reflns_av_unetI/netI     0.0435
_diffrn_reflns_Laue_measured_fraction_full 0.947
_diffrn_reflns_Laue_measured_fraction_max 0.947
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            44762
_diffrn_reflns_point_group_measured_fraction_full 0.947
_diffrn_reflns_point_group_measured_fraction_max 0.947
_diffrn_reflns_theta_full        19.905
_diffrn_reflns_theta_max         19.905
_diffrn_reflns_theta_min         1.168
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.947
_diffrn_measured_fraction_theta_max 0.947
_diffrn_measurement_device_type  'ADSC Quantum 210r'
_diffrn_measurement_method       'Phi Scan'
_diffrn_radiation_monochromator  'Silicon Double Crystal'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'MX1 Beamline Australian Synchrotron'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7096
_reflns_number_total             11599
_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       'XDS (Kabsch, 1993)'
_computing_data_collection       'BluIce (McPhillips, 2002)'
_computing_data_reduction        'XDS (Kabsch, 1993)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL_ifc (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.427
_refine_diff_density_min         -0.289
_refine_diff_density_rms         0.066
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.328
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     969
_refine_ls_number_reflns         11599
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1527
_refine_ls_R_factor_gt           0.1241
_refine_ls_restrained_S_all      1.442
_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)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3369
_refine_ls_wR_factor_ref         0.3559
_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. Restrained distances
 C64-C66
 -2.3 with sigma of 0.02
3.a Aromatic/amide H refined with riding coordinates:
 C3AA(H3AA), C4AA(H4AA), C7(H7), C8(H8), C11(H11), C12(H12), C14(H14),
 C15(H15), C2AA(H2AA), C20(H20), C21(H21), C29(H29), C30(H30), C31(H31),
 C40(H40), C41(H41), C37(H37), C38(H38), C44(H44), C45(H45), C47(H47), C48(H48),
  C54(H54), C55(H55), C56(H56), C66(H66), C64(H64), C65(H65), C71(H71),
 C70(H70), C74(H74), C73(H73), C76(H76), C77(H77), C79(H79), C80(H80), C86(H86),
  C87(H87), C88(H88), C96(H96), C97(H97), C98(H98), C105(H105), C101(H101),
 C102(H102), C103(H103), C108(H108), C109(H109), C111(H111), C112(H112)
3.b Fitted hexagon refined as free rotating group:
 C40(C41,C36,C37,C38,C39), C63(N62,C61,C66,C64,C65), C71(C70,C69,C74,C73,C72),
 C105(C101,C106,C102,C103,C104), C108(C109,C110,C111,C112,C107)
3.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C114(H11A,H11B,H11C)
;
_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
C1 C 1.4354(6) 0.3312(5) 0.8814(3) 0.138(3) Uani 1 1 d . . . . .
H1A H 1.4327 0.2805 0.8646 0.208 Uiso 1 1 calc GR . . . .
H1B H 1.4472 0.3446 0.9266 0.208 Uiso 1 1 calc GR . . . .
H1C H 1.4841 0.3695 0.8722 0.208 Uiso 1 1 calc GR . . . .
O2 O 1.3498(3) 0.3296(3) 0.8529(2) 0.1136(15) Uani 1 1 d . . . . .
C3 C 1.3255(5) 0.3106(4) 0.7868(3) 0.0927(19) Uani 1 1 d . . . . .
C3AA C 1.3728(5) 0.2963(4) 0.7510(3) 0.0912(18) Uani 1 1 d . . . . .
H3AA H 1.4312 0.3003 0.7685 0.109 Uiso 1 1 calc R . . . .
C4AA C 1.3360(5) 0.2754(3) 0.6874(3) 0.0878(17) Uani 1 1 d . . . . .
H4AA H 1.3698 0.2639 0.6615 0.105 Uiso 1 1 calc R . . . .
C6 C 1.2524(4) 0.2703(3) 0.6593(3) 0.0770(16) Uani 1 1 d . . . . .
C7 C 1.2066(4) 0.2910(3) 0.6995(3) 0.0886(18) Uani 1 1 d . . . . .
H7 H 1.1511 0.2918 0.6819 0.106 Uiso 1 1 calc R . . . .
C8 C 1.2383(5) 0.3099(4) 0.7624(3) 0.101(2) Uani 1 1 d . . . . .
H8 H 1.2056 0.3220 0.7889 0.121 Uiso 1 1 calc R . . . .
C9 C 1.2221(4) 0.2573(3) 0.5897(3) 0.0794(17) Uani 1 1 d . . . . .
C10 C 1.2821(4) 0.3352(4) 0.5835(3) 0.0818(17) Uani 1 1 d . . . . .
C11 C 1.2661(4) 0.3963(4) 0.6042(3) 0.0958(19) Uani 1 1 d . . . . .
H11 H 1.2169 0.3897 0.6205 0.115 Uiso 1 1 calc R . . . .
C12 C 1.3198(5) 0.4692(4) 0.6022(3) 0.102(2) Uani 1 1 d . . . . .
H12 H 1.3059 0.5109 0.6154 0.122 Uiso 1 1 calc R . . . .
C0AA C 1.3939(5) 0.4790(4) 0.5805(3) 0.095(2) Uani 1 1 d . . . . .
C14 C 1.4129(4) 0.4187(4) 0.5605(3) 0.096(2) Uani 1 1 d . . . . .
H14 H 1.4639 0.4263 0.5460 0.115 Uiso 1 1 calc R . . . .
C15 C 1.3582(4) 0.3460(3) 0.5611(3) 0.0895(18) Uani 1 1 d . . . . .
H15 H 1.3713 0.3041 0.5469 0.107 Uiso 1 1 calc R . . . .
C1AA C 1.4493(5) 0.5565(5) 0.5794(3) 0.109(2) Uani 1 1 d . . . . .
C17 C 1.4854(5) 0.6216(4) 0.5815(4) 0.118(3) Uani 1 1 d . . . . .
C18 C 1.5259(5) 0.7012(4) 0.5857(5) 0.107(2) Uani 1 1 d . . . . .
C2AA C 1.5679(6) 0.7539(5) 0.6455(5) 0.119(2) Uani 1 1 d . . . . .
H2AA H 1.5692 0.7373 0.6809 0.143 Uiso 1 1 calc R . . . .
C20 C 1.6086(6) 0.8325(5) 0.6526(4) 0.127(3) Uani 1 1 d . . . . .
H20 H 1.6397 0.8711 0.6923 0.153 Uiso 1 1 calc R . . . .
C21 C 1.6007(6) 0.8497(5) 0.5993(5) 0.117(2) Uani 1 1 d . . . . .
H21 H 1.6273 0.9019 0.6013 0.141 Uiso 1 1 calc R . . . .
C22 C 1.5549(5) 0.7934(5) 0.5421(4) 0.105(2) Uani 1 1 d . . . . .
N23 N 1.5184(4) 0.7158(3) 0.5337(3) 0.1025(17) Uani 1 1 d . . . . .
C24 C 1.5460(4) 0.8111(4) 0.4833(4) 0.102(2) Uani 1 1 d . . . . .
C25 C 1.5412(5) 0.8239(4) 0.4349(5) 0.106(2) Uani 1 1 d . . . . .
C26 C 1.5336(5) 0.8353(4) 0.3806(5) 0.112(3) Uani 1 1 d . . . . .
C27 C 1.5285(5) 0.8427(4) 0.3289(5) 0.119(3) Uani 1 1 d . . . . .
C28 C 1.5133(6) 0.8446(6) 0.2647(4) 0.108(2) Uani 1 1 d . . . . .
C29 C 1.5536(6) 0.9117(5) 0.2530(5) 0.130(3) Uani 1 1 d . . . . .
H29 H 1.5921 0.9588 0.2857 0.156 Uiso 1 1 calc R . . . .
C30 C 1.5360(7) 0.9081(5) 0.1917(6) 0.136(3) Uani 1 1 d . . . . .
H30 H 1.5640 0.9534 0.1818 0.163 Uiso 1 1 calc R . . . .
C31 C 1.4799(6) 0.8414(6) 0.1453(4) 0.126(3) Uani 1 1 d . . . . .
H31 H 1.4667 0.8386 0.1028 0.151 Uiso 1 1 calc R . . . .
C32 C 1.4412(5) 0.7753(5) 0.1639(4) 0.105(2) Uani 1 1 d . . . . .
N33 N 1.4576(4) 0.7754(4) 0.2223(3) 0.0995(16) Uani 1 1 d . . . . .
C34 C 1.3811(7) 0.7010(7) 0.1199(4) 0.117(3) Uani 1 1 d . . . . .
C35 C 1.3259(7) 0.6357(7) 0.0868(4) 0.124(3) Uani 1 1 d . . . . .
C40 C 1.2206(5) 0.4236(4) 0.0084(4) 0.248(8) Uani 1 1 d . . . . .
H40 H 1.2356 0.3823 0.0081 0.298 Uiso 1 1 calc R . . . .
C41 C 1.2812(4) 0.4975(4) 0.0476(3) 0.198(5) Uani 1 1 d G . . . .
H41 H 1.3377 0.5066 0.0742 0.237 Uiso 1 1 calc R . . . .
C36 C 1.2593(5) 0.5579(3) 0.0480(3) 0.118(3) Uani 1 1 d G . . . .
C37 C 1.1767(5) 0.5445(4) 0.0092(4) 0.186(4) Uani 1 1 d G . . . .
H37 H 1.1617 0.5859 0.0094 0.223 Uiso 1 1 calc R . . . .
C38 C 1.1161(4) 0.4707(4) -0.0301(3) 0.189(5) Uani 1 1 d G . . . .
H38 H 1.0596 0.4615 -0.0567 0.227 Uiso 1 1 calc R . . . .
C39 C 1.1380(4) 0.4102(3) -0.0305(3) 0.103(2) Uani 1 1 d G . . . .
C42 C 1.0679(4) 0.3281(5) -0.0724(3) 0.109(2) Uani 1 1 d . . . . .
C43 C 1.2299(4) 0.1890(3) 0.5500(3) 0.0836(18) Uani 1 1 d . . . . .
C44 C 1.2213(4) 0.1784(4) 0.4864(3) 0.0837(17) Uani 1 1 d . . . . .
H44 H 1.2147 0.2155 0.4691 0.100 Uiso 1 1 calc R . . . .
C45 C 1.2225(4) 0.1151(4) 0.4493(3) 0.0907(19) Uani 1 1 d . . . . .
H45 H 1.2184 0.1093 0.4068 0.109 Uiso 1 1 calc R . . . .
C46 C 1.2298(4) 0.0573(4) 0.4747(3) 0.0790(17) Uani 1 1 d . . . . .
C47 C 1.2322(4) 0.0666(4) 0.5347(3) 0.0839(17) Uani 1 1 d . . . . .
H47 H 1.2328 0.0271 0.5509 0.101 Uiso 1 1 calc R . . . .
C48 C 1.2336(4) 0.1294(4) 0.5726(3) 0.0851(18) Uani 1 1 d . . . . .
H48 H 1.2372 0.1338 0.6149 0.102 Uiso 1 1 calc R . . . .
C49 C 1.2352(4) -0.0047(5) 0.4350(4) 0.088(2) Uani 1 1 d . . . . .
C50 C 1.2430(4) -0.0587(5) 0.4007(4) 0.093(2) Uani 1 1 d . . . . .
C51 C 1.2560(4) -0.1165(5) 0.3600(3) 0.0869(18) Uani 1 1 d . . . . .
N52 N 1.2694(3) -0.0985(3) 0.3087(3) 0.0895(15) Uani 1 1 d . . . . .
C53 C 1.2837(4) -0.1503(6) 0.2706(4) 0.105(2) Uani 1 1 d . . . . .
C54 C 1.2852(5) -0.2177(4) 0.2806(4) 0.108(2) Uani 1 1 d . . . . .
H54 H 1.2995 -0.2506 0.2525 0.130 Uiso 1 1 calc R . . . .
C55 C 1.2662(6) -0.2327(5) 0.3301(4) 0.124(3) Uani 1 1 d . . . . .
H55 H 1.2609 -0.2793 0.3365 0.149 Uiso 1 1 calc R . . . .
C56 C 1.2538(5) -0.1786(5) 0.3734(4) 0.101(2) Uani 1 1 d . . . . .
H56 H 1.2441 -0.1862 0.4109 0.122 Uiso 1 1 calc R . . . .
C57 C 1.3022(5) -0.1280(4) 0.2152(4) 0.114(2) Uani 1 1 d . . . . .
C58 C 1.3178(6) -0.1039(5) 0.1730(4) 0.120(3) Uani 1 1 d . . . . .
C59 C 1.3314(6) -0.0792(5) 0.1277(4) 0.121(3) Uani 1 1 d . . . . .
C60 C 1.3373(6) -0.0585(5) 0.0846(4) 0.139(3) Uani 1 1 d . . . . .
C63 C 1.3074(5) 0.0357(4) -0.0308(3) 0.156(3) Uani 1 1 d . . . . .
N62 N 1.3066(4) 0.0119(3) 0.0211(3) 0.128(2) Uani 1 1 d G . . . .
C61 C 1.3463(5) -0.0358(4) 0.0310(3) 0.136(3) Uani 1 1 d G . . . .
C66 C 1.3868(5) -0.0597(4) -0.0110(4) 0.172(4) Uani 1 1 d DG . . . .
H66 H 1.4139 -0.0923 -0.0042 0.206 Uiso 1 1 calc R . . . .
C64 C 1.3875(6) -0.0358(5) -0.0629(4) 0.244(8) Uani 1 1 d DG . . . .
H64 H 1.4152 -0.0521 -0.0916 0.293 Uiso 1 1 calc R . . . .
C65 C 1.3478(6) 0.0119(5) -0.0728(3) 0.237(7) Uani 1 1 d G . . . .
H65 H 1.3484 0.0282 -0.1083 0.284 Uiso 1 1 calc R . . . .
C67 C 1.2658(8) 0.0832(7) -0.0372(5) 0.162(4) Uani 1 1 d . . . . .
C68 C 1.2321(8) 0.1214(7) -0.0439(5) 0.156(4) Uani 1 1 d . . . . .
C71 C 1.0686(4) 0.2102(5) -0.0433(4) 0.221(6) Uani 1 1 d . . . . .
H71 H 1.0161 0.2041 -0.0310 0.265 Uiso 1 1 calc R . . . .
C70 C 1.1078(6) 0.1613(5) -0.0368(5) 0.281(9) Uani 1 1 d G . . . .
H70 H 1.0820 0.1216 -0.0201 0.337 Uiso 1 1 calc R . . . .
C69 C 1.1846(6) 0.1703(5) -0.0548(4) 0.178(4) Uani 1 1 d G . . . .
C74 C 1.2223(4) 0.2283(5) -0.0792(3) 0.149(3) Uani 1 1 d G . . . .
H74 H 1.2749 0.2344 -0.0914 0.179 Uiso 1 1 calc R . . . .
C73 C 1.1832(5) 0.2772(3) -0.0857(3) 0.130(3) Uani 1 1 d G . . . .
H73 H 1.2090 0.3169 -0.1024 0.156 Uiso 1 1 calc R . . . .
C72 C 1.1064(5) 0.2682(4) -0.0677(3) 0.116(2) Uani 1 1 d G . . . .
C75 C 1.1195(4) 0.2338(3) 0.5625(3) 0.0815(17) Uani 1 1 d . . . . .
C76 C 1.0864(4) 0.2606(3) 0.5182(3) 0.0935(19) Uani 1 1 d . . . . .
H76 H 1.1276 0.2991 0.5065 0.112 Uiso 1 1 calc R . . . .
C77 C 0.9950(5) 0.2325(4) 0.4908(3) 0.106(2) Uani 1 1 d . . . . .
H77 H 0.9731 0.2504 0.4596 0.127 Uiso 1 1 calc R . . . .
C78 C 0.9339(4) 0.1767(4) 0.5093(3) 0.0928(19) Uani 1 1 d . . . . .
C79 C 0.9654(4) 0.1478(3) 0.5514(3) 0.0899(18) Uani 1 1 d . . . . .
H79 H 0.9242 0.1090 0.5629 0.108 Uiso 1 1 calc R . . . .
C80 C 1.0604(4) 0.1761(3) 0.5780(3) 0.0863(18) Uani 1 1 d . . . . .
H80 H 1.0831 0.1551 0.6064 0.104 Uiso 1 1 calc R . . . .
C81 C 0.8349(6) 0.1469(4) 0.4793(3) 0.097(2) Uani 1 1 d . . . . .
C82 C 0.7544(5) 0.1191(4) 0.4547(3) 0.0893(19) Uani 1 1 d . . . . .
C83 C 0.6616(4) 0.0865(4) 0.4232(3) 0.0854(17) Uani 1 1 d . . . . .
N84 N 0.6382(4) 0.1028(3) 0.3714(2) 0.0854(14) Uani 1 1 d . . . . .
C85 C 0.5478(5) 0.0716(4) 0.3415(3) 0.0850(17) Uani 1 1 d . . . . .
C86 C 0.4832(4) 0.0242(4) 0.3610(3) 0.0887(18) Uani 1 1 d . . . . .
H86 H 0.4209 0.0033 0.3383 0.106 Uiso 1 1 calc R . . . .
C87 C 0.5083(5) 0.0071(4) 0.4131(3) 0.0971(19) Uani 1 1 d . . . . .
H87 H 0.4638 -0.0258 0.4269 0.117 Uiso 1 1 calc R . . . .
C88 C 0.5981(4) 0.0376(4) 0.4451(3) 0.0882(18) Uani 1 1 d . . . . .
H88 H 0.6174 0.0261 0.4814 0.106 Uiso 1 1 calc R . . . .
C89 C 0.5274(4) 0.0906(4) 0.2870(4) 0.098(2) Uani 1 1 d . . . . .
C90 C 0.5129(5) 0.1086(4) 0.2399(4) 0.098(2) Uani 1 1 d . . . . .
C91 C 0.5057(4) 0.1329(4) 0.1915(4) 0.100(2) Uani 1 1 d . . . . .
C92 C 0.5055(5) 0.1560(4) 0.1480(4) 0.111(2) Uani 1 1 d . . . . .
C93 C 0.5149(6) 0.1965(4) 0.1008(3) 0.103(2) Uani 1 1 d . . . . .
N94 N 0.5904(4) 0.2098(4) 0.0858(3) 0.1087(18) Uani 1 1 d . . . . .
C95 C 0.6051(5) 0.2468(5) 0.0445(3) 0.111(2) Uani 1 1 d . . . . .
C96 C 0.5447(5) 0.2718(5) 0.0185(4) 0.122(3) Uani 1 1 d . . . . .
H96 H 0.5566 0.2987 -0.0102 0.146 Uiso 1 1 calc R . . . .
C97 C 0.4668(7) 0.2564(7) 0.0355(5) 0.170(4) Uani 1 1 d . . . . .
H97 H 0.4240 0.2725 0.0184 0.204 Uiso 1 1 calc R . . . .
C98 C 0.4514(6) 0.2175(6) 0.0775(4) 0.149(4) Uani 1 1 d . . . . .
H98 H 0.3981 0.2059 0.0897 0.179 Uiso 1 1 calc R . . . .
C99 C 0.6863(6) 0.2584(5) 0.0275(4) 0.125(3) Uani 1 1 d . . . . .
C100 C 0.7512(6) 0.2692(5) 0.0108(4) 0.129(3) Uani 1 1 d . . . . .
C105 C 0.8991(5) 0.2895(4) -0.0909(2) 0.146(3) Uani 1 1 d . . . . .
H105 H 0.8933 0.2859 -0.1332 0.175 Uiso 1 1 calc R . . . .
C101 C 0.8240(3) 0.2754(4) -0.0699(3) 0.150(3) Uani 1 1 d G . . . .
H101 H 0.7668 0.2622 -0.0979 0.180 Uiso 1 1 calc R . . . .
C106 C 0.8326(4) 0.2805(4) -0.0080(4) 0.128(3) Uani 1 1 d G . . . .
C102 C 0.9163(5) 0.2998(5) 0.0330(3) 0.216(6) Uani 1 1 d G . . . .
H102 H 0.9222 0.3033 0.0753 0.259 Uiso 1 1 calc R . . . .
C103 C 0.9914(4) 0.3139(5) 0.0120(3) 0.241(7) Uani 1 1 d G . . . .
H103 H 1.0486 0.3270 0.0400 0.290 Uiso 1 1 calc R . . . .
C104 C 0.9828(4) 0.3087(4) -0.0499(3) 0.116(2) Uani 1 1 d G . . . .
C108 C 1.0773(4) 0.3821(3) -0.1634(3) 0.149(3) Uani 1 1 d . . . . .
H108 H 1.1136 0.4323 -0.1343 0.178 Uiso 1 1 calc R . . . .
C109 C 1.0537(5) 0.3713(5) -0.2268(4) 0.168(4) Uani 1 1 d G . . . .
H109 H 1.0739 0.4141 -0.2411 0.202 Uiso 1 1 calc R . . . .
C110 C 1.0006(5) 0.2978(6) -0.2694(2) 0.146(3) Uani 1 1 d G . . . .
C111 C 0.9710(4) 0.2352(4) -0.2485(4) 0.157(4) Uani 1 1 d G . . . .
H111 H 0.9346 0.1850 -0.2776 0.189 Uiso 1 1 calc R . . . .
C112 C 0.9946(4) 0.2461(4) -0.1851(4) 0.152(3) Uani 1 1 d G . . . .
H112 H 0.9744 0.2033 -0.1708 0.183 Uiso 1 1 calc R . . . .
C107 C 1.0477(4) 0.3195(5) -0.1425(2) 0.125(3) Uani 1 1 d G . . . .
O113 O 0.9707(5) 0.2782(7) -0.3340(3) 0.220(4) Uani 1 1 d . . . . .
C114 C 0.9972(13) 0.3492(10) -0.3548(6) 0.254(8) Uani 1 1 d . . . . .
H11A H 0.9523 0.3690 -0.3528 0.382 Uiso 1 1 calc GR . . . .
H11B H 0.9992 0.3353 -0.3977 0.382 Uiso 1 1 calc GR . . . .
H11C H 1.0571 0.3888 -0.3272 0.382 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
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C1 O2 1.445(8) . ?
O2 C3 1.427(8) . ?
C3 C3AA 1.313(8) . ?
C3 C8 1.458(9) . ?
C3AA H3AA 0.9500 . ?
C3AA C4AA 1.380(8) . ?
C4AA H4AA 0.9500 . ?
C4AA C6 1.382(8) . ?
C6 C7 1.405(8) . ?
C6 C9 1.525(8) . ?
C7 H7 0.9500 . ?
C7 C8 1.361(8) . ?
C8 H8 0.9500 . ?
C9 C10 1.552(8) . ?
C9 C43 1.532(8) . ?
C9 C75 1.554(8) . ?
C10 C11 1.353(8) . ?
C10 C15 1.430(8) . ?
C11 H11 0.9500 . ?
C11 C12 1.406(8) . ?
C12 H12 0.9500 . ?
C12 C0AA 1.391(9) . ?
C0AA C14 1.369(9) . ?
C0AA C1AA 1.477(11) . ?
C14 H14 0.9500 . ?
C14 C15 1.395(8) . ?
C15 H15 0.9500 . ?
C1AA C17 1.192(9) . ?
C17 C18 1.440(11) . ?
C18 C2AA 1.388(10) . ?
C18 N23 1.297(9) . ?
C2AA H2AA 0.9500 . ?
C2AA C20 1.407(10) . ?
C20 H20 0.9500 . ?
C20 C21 1.349(10) . ?
C21 H21 0.9500 . ?
C21 C22 1.373(10) . ?
C22 N23 1.380(9) . ?
C22 C24 1.477(12) . ?
C24 C25 1.199(11) . ?
C25 C26 1.319(13) . ?
C26 C27 1.232(13) . ?
C27 C28 1.470(13) . ?
C28 C29 1.368(11) . ?
C28 N33 1.341(9) . ?
C29 H29 0.9500 . ?
C29 C30 1.371(11) . ?
C30 H30 0.9500 . ?
C30 C31 1.350(11) . ?
C31 H31 0.9500 . ?
C31 C32 1.434(10) . ?
C32 N33 1.327(8) . ?
C32 C34 1.428(13) . ?
C34 C35 1.225(12) . ?
C35 C36 1.458(13) . ?
C40 H40 0.9500 . ?
C40 C41 1.3900 . ?
C40 C39 1.3900 . ?
C41 H41 0.9500 . ?
C41 C36 1.3900 . ?
C36 C37 1.3900 . ?
C37 H37 0.9500 . ?
C37 C38 1.3900 . ?
C38 H38 0.9500 . ?
C38 C39 1.3900 . ?
C39 C42 1.545(9) . ?
C42 C72 1.575(9) . ?
C42 C104 1.554(8) . ?
C42 C107 1.550(8) . ?
C43 C44 1.413(8) . ?
C43 C48 1.421(8) . ?
C44 H44 0.9500 . ?
C44 C45 1.370(8) . ?
C45 H45 0.9500 . ?
C45 C46 1.443(8) . ?
C46 C47 1.351(8) . ?
C46 C49 1.413(11) . ?
C47 H47 0.9500 . ?
C47 C48 1.351(8) . ?
C48 H48 0.9500 . ?
C49 C50 1.257(12) . ?
C50 C51 1.434(11) . ?
C51 N52 1.352(8) . ?
C51 C56 1.333(9) . ?
N52 C53 1.331(9) . ?
C53 C54 1.426(10) . ?
C53 C57 1.497(11) . ?
C54 H54 0.9500 . ?
C54 C55 1.313(9) . ?
C55 H55 0.9500 . ?
C55 C56 1.409(10) . ?
C56 H56 0.9500 . ?
C57 C58 1.213(11) . ?
C58 C59 1.278(12) . ?
C59 C60 1.170(11) . ?
C60 C61 1.430(11) . ?
C63 N62 1.3900 . ?
C63 C65 1.3900 . ?
C63 C67 1.391(12) . ?
N62 C61 1.3900 . ?
C61 C66 1.3900 . ?
C66 H66 0.9500 . ?
C66 C64 1.3900 . ?
C64 H64 0.9500 . ?
C64 C65 1.3900 . ?
C65 H65 0.9500 . ?
C67 C68 1.132(13) . ?
C68 C69 1.510(15) . ?
C71 H71 0.9500 . ?
C71 C70 1.3900 . ?
C71 C72 1.3900 . ?
C70 H70 0.9500 . ?
C70 C69 1.3900 . ?
C69 C74 1.3900 . ?
C74 H74 0.9500 . ?
C74 C73 1.3900 . ?
C73 H73 0.9500 . ?
C73 C72 1.3900 . ?
C75 C76 1.378(8) . ?
C75 C80 1.374(7) . ?
C76 H76 0.9500 . ?
C76 C77 1.370(8) . ?
C77 H77 0.9500 . ?
C77 C78 1.409(8) . ?
C78 C79 1.361(8) . ?
C78 C81 1.488(11) . ?
C79 H79 0.9500 . ?
C79 C80 1.421(8) . ?
C80 H80 0.9500 . ?
C81 C82 1.201(9) . ?
C82 C83 1.399(9) . ?
C83 N84 1.339(7) . ?
C83 C88 1.408(8) . ?
N84 C85 1.360(7) . ?
C85 C86 1.367(8) . ?
C85 C89 1.416(10) . ?
C86 H86 0.9500 . ?
C86 C87 1.359(8) . ?
C87 H87 0.9500 . ?
C87 C88 1.363(8) . ?
C88 H88 0.9500 . ?
C89 C90 1.233(10) . ?
C90 C91 1.322(11) . ?
C91 C92 1.198(10) . ?
C92 C93 1.497(11) . ?
C93 N94 1.323(8) . ?
C93 C98 1.352(9) . ?
N94 C95 1.338(8) . ?
C95 C96 1.389(9) . ?
C95 C99 1.440(11) . ?
C96 H96 0.9500 . ?
C96 C97 1.381(10) . ?
C97 H97 0.9500 . ?
C97 C98 1.378(10) . ?
C98 H98 0.9500 . ?
C99 C100 1.186(11) . ?
C100 C106 1.463(11) . ?
C105 H105 0.9500 . ?
C105 C101 1.3900 . ?
C105 C104 1.3900 . ?
C101 H101 0.9500 . ?
C101 C106 1.3900 . ?
C106 C102 1.3900 . ?
C102 H102 0.9500 . ?
C102 C103 1.3900 . ?
C103 H103 0.9500 . ?
C103 C104 1.3900 . ?
C108 H108 0.9500 . ?
C108 C109 1.3900 . ?
C108 C107 1.3900 . ?
C109 H109 0.9500 . ?
C109 C110 1.3900 . ?
C110 C111 1.3900 . ?
C110 O113 1.395(9) . ?
C111 H111 0.9500 . ?
C111 C112 1.3900 . ?
C112 H112 0.9500 . ?
C112 C107 1.3900 . ?
O113 C114 1.532(16) . ?
C114 H11A 0.9800 . ?
C114 H11B 0.9800 . ?
C114 H11C 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
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O2 C1 H1A 109.5 . . ?
O2 C1 H1B 109.5 . . ?
O2 C1 H1C 109.5 . . ?
C3 O2 C1 114.4(5) . . ?
O2 C3 C8 110.4(7) . . ?
C3AA C3 O2 127.0(6) . . ?
C3AA C3 C8 122.6(6) . . ?
C3 C3AA H3AA 120.7 . . ?
C3 C3AA C4AA 118.6(6) . . ?
C4AA C3AA H3AA 120.7 . . ?
C3AA C4AA H4AA 118.3 . . ?
C3AA C4AA C6 123.3(6) . . ?
C6 C4AA H4AA 118.3 . . ?
C4AA C6 C7 116.3(6) . . ?
C4AA C6 C9 120.1(6) . . ?
C7 C6 C9 122.7(6) . . ?
C6 C7 H7 118.6 . . ?
C8 C7 C6 122.9(6) . . ?
C8 C7 H7 118.6 . . ?
C3 C8 H8 122.0 . . ?
C7 C8 C3 116.1(7) . . ?
C7 C8 H8 122.0 . . ?
C6 C9 C10 103.9(4) . . ?
C6 C9 C43 113.2(5) . . ?
C6 C9 C75 113.7(5) . . ?
C10 C9 C75 111.6(5) . . ?
C43 C9 C10 113.6(5) . . ?
C43 C9 C75 101.2(4) . . ?
C11 C10 C9 119.0(6) . . ?
C11 C10 C15 118.8(5) . . ?
C15 C10 C9 121.9(6) . . ?
C10 C11 H11 118.9 . . ?
C10 C11 C12 122.1(6) . . ?
C12 C11 H11 118.9 . . ?
C11 C12 H12 120.8 . . ?
C0AA C12 C11 118.5(6) . . ?
C0AA C12 H12 120.8 . . ?
C12 C0AA C1AA 117.1(7) . . ?
C14 C0AA C12 120.7(6) . . ?
C14 C0AA C1AA 122.2(7) . . ?
C0AA C14 H14 119.7 . . ?
C0AA C14 C15 120.6(6) . . ?
C15 C14 H14 119.7 . . ?
C10 C15 H15 120.4 . . ?
C14 C15 C10 119.2(6) . . ?
C14 C15 H15 120.4 . . ?
C17 C1AA C0AA 170.8(8) . . ?
C1AA C17 C18 176.9(8) . . ?
C2AA C18 C17 115.9(9) . . ?
N23 C18 C17 116.9(8) . . ?
N23 C18 C2AA 127.2(7) . . ?
C18 C2AA H2AA 120.7 . . ?
C18 C2AA C20 118.5(7) . . ?
C20 C2AA H2AA 120.7 . . ?
C2AA C20 H20 122.2 . . ?
C21 C20 C2AA 115.7(8) . . ?
C21 C20 H20 122.2 . . ?
C20 C21 H21 119.2 . . ?
C20 C21 C22 121.6(7) . . ?
C22 C21 H21 119.2 . . ?
C21 C22 N23 123.9(7) . . ?
C21 C22 C24 122.3(7) . . ?
N23 C22 C24 113.7(7) . . ?
C18 N23 C22 113.0(7) . . ?
C25 C24 C22 176.9(8) . . ?
C24 C25 C26 177.9(8) . . ?
C27 C26 C25 176.0(9) . . ?
C26 C27 C28 174.1(9) . . ?
C29 C28 C27 120.9(9) . . ?
N33 C28 C27 112.7(8) . . ?
N33 C28 C29 126.4(7) . . ?
C28 C29 H29 121.5 . . ?
C28 C29 C30 117.0(8) . . ?
C30 C29 H29 121.5 . . ?
C29 C30 H30 119.3 . . ?
C31 C30 C29 121.4(8) . . ?
C31 C30 H30 119.3 . . ?
C30 C31 H31 121.9 . . ?
C30 C31 C32 116.1(8) . . ?
C32 C31 H31 121.9 . . ?
N33 C32 C31 124.8(8) . . ?
N33 C32 C34 112.8(7) . . ?
C34 C32 C31 122.4(8) . . ?
C32 N33 C28 114.2(7) . . ?
C35 C34 C32 173.7(9) . . ?
C34 C35 C36 179.1(10) . . ?
C41 C40 H40 120.0 . . ?
C41 C40 C39 120.0 . . ?
C39 C40 H40 120.0 . . ?
C40 C41 H41 120.0 . . ?
C36 C41 C40 120.0 . . ?
C36 C41 H41 120.0 . . ?
C41 C36 C35 119.2(6) . . ?
C41 C36 C37 120.0 . . ?
C37 C36 C35 120.7(6) . . ?
C36 C37 H37 120.0 . . ?
C38 C37 C36 120.0 . . ?
C38 C37 H37 120.0 . . ?
C37 C38 H38 120.0 . . ?
C37 C38 C39 120.0 . . ?
C39 C38 H38 120.0 . . ?
C40 C39 C42 120.8(6) . . ?
C38 C39 C40 120.0 . . ?
C38 C39 C42 119.1(6) . . ?
C39 C42 C72 111.4(5) . . ?
C39 C42 C104 106.8(6) . . ?
C39 C42 C107 112.1(6) . . ?
C104 C42 C72 110.3(6) . . ?
C107 C42 C72 102.4(6) . . ?
C107 C42 C104 113.9(5) . . ?
C44 C43 C9 119.9(6) . . ?
C44 C43 C48 117.4(6) . . ?
C48 C43 C9 122.1(6) . . ?
C43 C44 H44 119.6 . . ?
C45 C44 C43 120.8(6) . . ?
C45 C44 H44 119.6 . . ?
C44 C45 H45 120.0 . . ?
C44 C45 C46 119.9(6) . . ?
C46 C45 H45 120.0 . . ?
C47 C46 C45 118.1(6) . . ?
C47 C46 C49 124.6(6) . . ?
C49 C46 C45 117.3(6) . . ?
C46 C47 H47 118.5 . . ?
C48 C47 C46 123.0(6) . . ?
C48 C47 H47 118.5 . . ?
C43 C48 H48 119.7 . . ?
C47 C48 C43 120.6(6) . . ?
C47 C48 H48 119.7 . . ?
C50 C49 C46 177.9(7) . . ?
C49 C50 C51 176.0(7) . . ?
N52 C51 C50 110.6(7) . . ?
C56 C51 C50 122.2(7) . . ?
C56 C51 N52 127.2(7) . . ?
C53 N52 C51 112.0(6) . . ?
N52 C53 C54 125.9(6) . . ?
N52 C53 C57 111.5(8) . . ?
C54 C53 C57 122.6(9) . . ?
C53 C54 H54 121.2 . . ?
C55 C54 C53 117.6(8) . . ?
C55 C54 H54 121.2 . . ?
C54 C55 H55 120.4 . . ?
C54 C55 C56 119.1(7) . . ?
C56 C55 H55 120.4 . . ?
C51 C56 C55 118.0(7) . . ?
C51 C56 H56 121.0 . . ?
C55 C56 H56 121.0 . . ?
C58 C57 C53 174.4(9) . . ?
C57 C58 C59 178.1(10) . . ?
C60 C59 C58 175.3(10) . . ?
C59 C60 C61 177.1(10) . . ?
N62 C63 C65 120.0 . . ?
N62 C63 C67 116.2(7) . . ?
C65 C63 C67 123.8(7) . . ?
C61 N62 C63 120.0 . . ?
N62 C61 C60 114.1(6) . . ?
N62 C61 C66 120.0 . . ?
C66 C61 C60 125.8(6) . . ?
C61 C66 H66 120.0 . . ?
C64 C66 C61 120.0 . . ?
C64 C66 H66 120.0 . . ?
C66 C64 H64 120.0 . . ?
C65 C64 C66 120.0 . . ?
C65 C64 H64 120.0 . . ?
C63 C65 H65 120.0 . . ?
C64 C65 C63 120.0 . . ?
C64 C65 H65 120.0 . . ?
C68 C67 C63 178.3(12) . . ?
C67 C68 C69 178.0(14) . . ?
C70 C71 H71 120.0 . . ?
C70 C71 C72 120.0 . . ?
C72 C71 H71 120.0 . . ?
C71 C70 H70 120.0 . . ?
C71 C70 C69 120.0 . . ?
C69 C70 H70 120.0 . . ?
C70 C69 C68 120.8(7) . . ?
C70 C69 C74 120.0 . . ?
C74 C69 C68 119.0(7) . . ?
C69 C74 H74 120.0 . . ?
C73 C74 C69 120.0 . . ?
C73 C74 H74 120.0 . . ?
C74 C73 H73 120.0 . . ?
C72 C73 C74 120.0 . . ?
C72 C73 H73 120.0 . . ?
C71 C72 C42 121.9(6) . . ?
C73 C72 C42 118.0(6) . . ?
C73 C72 C71 120.0 . . ?
C76 C75 C9 122.9(5) . . ?
C80 C75 C9 116.6(5) . . ?
C80 C75 C76 119.9(6) . . ?
C75 C76 H76 119.5 . . ?
C77 C76 C75 121.0(5) . . ?
C77 C76 H76 119.5 . . ?
C76 C77 H77 120.3 . . ?
C76 C77 C78 119.4(6) . . ?
C78 C77 H77 120.3 . . ?
C77 C78 C81 118.8(6) . . ?
C79 C78 C77 120.3(6) . . ?
C79 C78 C81 120.8(6) . . ?
C78 C79 H79 120.3 . . ?
C78 C79 C80 119.4(5) . . ?
C80 C79 H79 120.3 . . ?
C75 C80 C79 119.8(5) . . ?
C75 C80 H80 120.1 . . ?
C79 C80 H80 120.1 . . ?
C82 C81 C78 176.7(7) . . ?
C81 C82 C83 177.2(7) . . ?
C82 C83 C88 120.4(6) . . ?
N84 C83 C82 116.5(6) . . ?
N84 C83 C88 123.2(6) . . ?
C83 N84 C85 116.0(5) . . ?
N84 C85 C86 123.2(6) . . ?
N84 C85 C89 113.3(6) . . ?
C86 C85 C89 123.4(6) . . ?
C85 C86 H86 120.0 . . ?
C87 C86 C85 120.0(6) . . ?
C87 C86 H86 120.0 . . ?
C86 C87 H87 120.4 . . ?
C86 C87 C88 119.1(6) . . ?
C88 C87 H87 120.4 . . ?
C83 C88 H88 120.8 . . ?
C87 C88 C83 118.5(6) . . ?
C87 C88 H88 120.8 . . ?
C90 C89 C85 177.8(7) . . ?
C89 C90 C91 174.4(8) . . ?
C92 C91 C90 175.4(8) . . ?
C91 C92 C93 171.3(8) . . ?
N94 C93 C92 113.6(7) . . ?
N94 C93 C98 124.9(6) . . ?
C98 C93 C92 121.5(7) . . ?
C93 N94 C95 117.7(6) . . ?
N94 C95 C96 122.0(7) . . ?
N94 C95 C99 116.6(7) . . ?
C96 C95 C99 121.5(7) . . ?
C95 C96 H96 120.9 . . ?
C97 C96 C95 118.2(7) . . ?
C97 C96 H96 120.9 . . ?
C96 C97 H97 120.2 . . ?
C98 C97 C96 119.7(7) . . ?
C98 C97 H97 120.2 . . ?
C93 C98 C97 117.6(7) . . ?
C93 C98 H98 121.2 . . ?
C97 C98 H98 121.2 . . ?
C100 C99 C95 176.3(8) . . ?
C99 C100 C106 177.3(8) . . ?
C101 C105 H105 120.0 . . ?
C101 C105 C104 120.0 . . ?
C104 C105 H105 120.0 . . ?
C105 C101 H101 120.0 . . ?
C105 C101 C106 120.0 . . ?
C106 C101 H101 120.0 . . ?
C101 C106 C100 116.2(6) . . ?
C101 C106 C102 120.0 . . ?
C102 C106 C100 123.7(6) . . ?
C106 C102 H102 120.0 . . ?
C103 C102 C106 120.0 . . ?
C103 C102 H102 120.0 . . ?
C102 C103 H103 120.0 . . ?
C102 C103 C104 120.0 . . ?
C104 C103 H103 120.0 . . ?
C105 C104 C42 120.2(5) . . ?
C103 C104 C42 119.8(5) . . ?
C103 C104 C105 120.0 . . ?
C109 C108 H108 120.0 . . ?
C109 C108 C107 120.0 . . ?
C107 C108 H108 120.0 . . ?
C108 C109 H109 120.0 . . ?
C108 C109 C110 120.0 . . ?
C110 C109 H109 120.0 . . ?
C109 C110 C111 120.0 . . ?
C109 C110 O113 126.5(9) . . ?
C111 C110 O113 113.5(9) . . ?
C110 C111 H111 120.0 . . ?
C112 C111 C110 120.0 . . ?
C112 C111 H111 120.0 . . ?
C111 C112 H112 120.0 . . ?
C111 C112 C107 120.0 . . ?
C107 C112 H112 120.0 . . ?
C108 C107 C42 122.5(6) . . ?
C112 C107 C42 117.4(6) . . ?
C112 C107 C108 120.0 . . ?
C110 O113 C114 111.9(10) . . ?
O113 C114 H11A 109.5 . . ?
O113 C114 H11B 109.5 . . ?
O113 C114 H11C 109.5 . . ?
H11A C114 H11B 109.5 . . ?
H11A C114 H11C 109.5 . . ?
H11B C114 H11C 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
C1 O2 C3 C3AA -1.3(10) . . . . ?
C1 O2 C3 C8 179.6(6) . . . . ?
O2 C3 C3AA C4AA 177.1(6) . . . . ?
O2 C3 C8 C7 -178.7(5) . . . . ?
C3 C3AA C4AA C6 1.5(9) . . . . ?
C3AA C3 C8 C7 2.2(9) . . . . ?
C3AA C4AA C6 C7 2.6(8) . . . . ?
C3AA C4AA C6 C9 171.8(5) . . . . ?
C4AA C6 C7 C8 -4.5(8) . . . . ?
C4AA C6 C9 C10 -72.2(7) . . . . ?
C4AA C6 C9 C43 51.6(7) . . . . ?
C4AA C6 C9 C75 166.3(5) . . . . ?
C6 C7 C8 C3 2.3(9) . . . . ?
C6 C9 C10 C11 -71.7(7) . . . . ?
C6 C9 C10 C15 103.4(6) . . . . ?
C6 C9 C43 C44 -167.8(5) . . . . ?
C6 C9 C43 C48 20.7(7) . . . . ?
C6 C9 C75 C76 140.7(6) . . . . ?
C6 C9 C75 C80 -48.2(7) . . . . ?
C7 C6 C9 C10 96.3(6) . . . . ?
C7 C6 C9 C43 -140.0(5) . . . . ?
C7 C6 C9 C75 -25.3(7) . . . . ?
C8 C3 C3AA C4AA -4.0(10) . . . . ?
C9 C6 C7 C8 -173.4(5) . . . . ?
C9 C10 C11 C12 177.6(6) . . . . ?
C9 C10 C15 C14 -175.9(5) . . . . ?
C9 C43 C44 C45 -175.9(5) . . . . ?
C9 C43 C48 C47 173.9(5) . . . . ?
C9 C75 C76 C77 173.3(6) . . . . ?
C9 C75 C80 C79 -175.7(5) . . . . ?
C10 C9 C43 C44 -49.5(7) . . . . ?
C10 C9 C43 C48 139.0(5) . . . . ?
C10 C9 C75 C76 23.6(8) . . . . ?
C10 C9 C75 C80 -165.4(5) . . . . ?
C10 C11 C12 C0AA -2.6(10) . . . . ?
C11 C10 C15 C14 -0.8(9) . . . . ?
C11 C12 C0AA C14 1.2(10) . . . . ?
C11 C12 C0AA C1AA -179.7(6) . . . . ?
C12 C0AA C14 C15 0.3(10) . . . . ?
C0AA C14 C15 C10 -0.5(9) . . . . ?
C15 C10 C11 C12 2.4(10) . . . . ?
C1AA C0AA C14 C15 -178.8(6) . . . . ?
C17 C18 C2AA C20 -180.0(7) . . . . ?
C17 C18 N23 C22 176.8(6) . . . . ?
C18 C2AA C20 C21 1.7(11) . . . . ?
C2AA C18 N23 C22 -2.5(11) . . . . ?
C2AA C20 C21 C22 0.5(12) . . . . ?
C20 C21 C22 N23 -4.0(12) . . . . ?
C20 C21 C22 C24 -179.7(7) . . . . ?
C21 C22 N23 C18 4.8(10) . . . . ?
N23 C18 C2AA C20 -0.7(12) . . . . ?
C24 C22 N23 C18 -179.3(6) . . . . ?
C27 C28 C29 C30 179.7(8) . . . . ?
C27 C28 N33 C32 178.9(6) . . . . ?
C28 C29 C30 C31 1.3(14) . . . . ?
C29 C28 N33 C32 -1.0(11) . . . . ?
C29 C30 C31 C32 -0.8(13) . . . . ?
C30 C31 C32 N33 -0.8(12) . . . . ?
C30 C31 C32 C34 -179.6(8) . . . . ?
C31 C32 N33 C28 1.6(10) . . . . ?
N33 C28 C29 C30 -0.5(13) . . . . ?
C34 C32 N33 C28 -179.5(6) . . . . ?
C35 C36 C37 C38 176.3(6) . . . . ?
C40 C41 C36 C35 -176.4(6) . . . . ?
C40 C41 C36 C37 0.0 . . . . ?
C40 C39 C42 C72 -4.2(7) . . . . ?
C40 C39 C42 C104 116.3(6) . . . . ?
C40 C39 C42 C107 -118.3(6) . . . . ?
C41 C40 C39 C38 0.0 . . . . ?
C41 C40 C39 C42 -177.3(5) . . . . ?
C41 C36 C37 C38 0.0 . . . . ?
C36 C37 C38 C39 0.0 . . . . ?
C37 C38 C39 C40 0.0 . . . . ?
C37 C38 C39 C42 177.3(5) . . . . ?
C38 C39 C42 C72 178.4(5) . . . . ?
C38 C39 C42 C104 -61.0(7) . . . . ?
C38 C39 C42 C107 64.4(7) . . . . ?
C39 C40 C41 C36 0.0 . . . . ?
C39 C42 C72 C71 115.4(6) . . . . ?
C39 C42 C72 C73 -61.1(6) . . . . ?
C39 C42 C104 C105 121.4(5) . . . . ?
C39 C42 C104 C103 -55.9(7) . . . . ?
C39 C42 C107 C108 -10.8(8) . . . . ?
C39 C42 C107 C112 172.1(5) . . . . ?
C43 C9 C10 C11 164.8(5) . . . . ?
C43 C9 C10 C15 -20.1(8) . . . . ?
C43 C9 C75 C76 -97.6(6) . . . . ?
C43 C9 C75 C80 73.5(6) . . . . ?
C43 C44 C45 C46 1.8(9) . . . . ?
C44 C43 C48 C47 2.2(8) . . . . ?
C44 C45 C46 C47 2.3(8) . . . . ?
C44 C45 C46 C49 -176.9(5) . . . . ?
C45 C46 C47 C48 -4.2(9) . . . . ?
C46 C47 C48 C43 1.9(9) . . . . ?
C48 C43 C44 C45 -4.0(8) . . . . ?
C49 C46 C47 C48 174.9(6) . . . . ?
C50 C51 N52 C53 178.6(5) . . . . ?
C50 C51 C56 C55 179.3(6) . . . . ?
C51 N52 C53 C54 0.0(9) . . . . ?
C51 N52 C53 C57 -177.7(5) . . . . ?
N52 C51 C56 C55 -0.3(11) . . . . ?
N52 C53 C54 C55 3.8(11) . . . . ?
C53 C54 C55 C56 -5.9(11) . . . . ?
C54 C55 C56 C51 4.4(11) . . . . ?
C56 C51 N52 C53 -1.8(9) . . . . ?
C57 C53 C54 C55 -178.7(7) . . . . ?
C60 C61 C66 C64 177.2(7) . . . . ?
C63 N62 C61 C60 -177.5(7) . . . . ?
C63 N62 C61 C66 0.0 . . . . ?
N62 C63 C65 C64 0.0 . . . . ?
N62 C61 C66 C64 0.0 . . . . ?
C61 C66 C64 C65 0.0 . . . . ?
C66 C64 C65 C63 0.0 . . . . ?
C65 C63 N62 C61 0.0 . . . . ?
C67 C63 N62 C61 179.8(8) . . . . ?
C67 C63 C65 C64 -179.7(9) . . . . ?
C68 C69 C74 C73 -175.7(8) . . . . ?
C71 C70 C69 C68 175.6(8) . . . . ?
C71 C70 C69 C74 0.0 . . . . ?
C70 C71 C72 C42 -176.4(6) . . . . ?
C70 C71 C72 C73 0.0 . . . . ?
C70 C69 C74 C73 0.0 . . . . ?
C69 C74 C73 C72 0.0 . . . . ?
C74 C73 C72 C42 176.5(6) . . . . ?
C74 C73 C72 C71 0.0 . . . . ?
C72 C42 C104 C105 -117.3(5) . . . . ?
C72 C42 C104 C103 65.4(7) . . . . ?
C72 C42 C107 C108 -130.3(5) . . . . ?
C72 C42 C107 C112 52.5(6) . . . . ?
C72 C71 C70 C69 0.0 . . . . ?
C75 C9 C10 C11 51.2(7) . . . . ?
C75 C9 C10 C15 -133.7(6) . . . . ?
C75 C9 C43 C44 70.2(6) . . . . ?
C75 C9 C43 C48 -101.2(6) . . . . ?
C75 C76 C77 C78 1.6(10) . . . . ?
C76 C75 C80 C79 -4.3(9) . . . . ?
C76 C77 C78 C79 -3.8(10) . . . . ?
C76 C77 C78 C81 179.8(6) . . . . ?
C77 C78 C79 C80 2.0(10) . . . . ?
C78 C79 C80 C75 2.0(9) . . . . ?
C80 C75 C76 C77 2.4(10) . . . . ?
C81 C78 C79 C80 178.3(6) . . . . ?
C82 C83 N84 C85 -179.3(5) . . . . ?
C82 C83 C88 C87 180.0(6) . . . . ?
C83 N84 C85 C86 -2.1(9) . . . . ?
C83 N84 C85 C89 -179.7(5) . . . . ?
N84 C83 C88 C87 -2.0(9) . . . . ?
N84 C85 C86 C87 0.8(10) . . . . ?
C85 C86 C87 C88 0.0(10) . . . . ?
C86 C87 C88 C83 0.6(9) . . . . ?
C88 C83 N84 C85 2.7(9) . . . . ?
C89 C85 C86 C87 178.2(6) . . . . ?
C92 C93 N94 C95 -179.0(6) . . . . ?
C92 C93 C98 C97 178.3(9) . . . . ?
C93 N94 C95 C96 0.9(11) . . . . ?
C93 N94 C95 C99 -178.0(7) . . . . ?
N94 C93 C98 C97 -0.6(15) . . . . ?
N94 C95 C96 C97 -1.0(13) . . . . ?
C95 C96 C97 C98 0.3(15) . . . . ?
C96 C97 C98 C93 0.5(16) . . . . ?
C98 C93 N94 C95 0.0(12) . . . . ?
C99 C95 C96 C97 177.9(9) . . . . ?
C100 C106 C102 C103 -176.3(7) . . . . ?
C105 C101 C106 C100 176.5(6) . . . . ?
C105 C101 C106 C102 0.0 . . . . ?
C101 C105 C104 C42 -177.3(6) . . . . ?
C101 C105 C104 C103 0.0 . . . . ?
C101 C106 C102 C103 0.0 . . . . ?
C106 C102 C103 C104 0.0 . . . . ?
C102 C103 C104 C42 177.3(6) . . . . ?
C102 C103 C104 C105 0.0 . . . . ?
C104 C42 C72 C71 -3.1(7) . . . . ?
C104 C42 C72 C73 -179.6(5) . . . . ?
C104 C42 C107 C108 110.6(6) . . . . ?
C104 C42 C107 C112 -66.5(8) . . . . ?
C104 C105 C101 C106 0.0 . . . . ?
C108 C109 C110 C111 0.0 . . . . ?
C108 C109 C110 O113 179.2(7) . . . . ?
C109 C108 C107 C42 -177.1(6) . . . . ?
C109 C108 C107 C112 0.0 . . . . ?
C109 C110 C111 C112 0.0 . . . . ?
C109 C110 O113 C114 -4.5(12) . . . . ?
C110 C111 C112 C107 0.0 . . . . ?
C111 C110 O113 C114 174.7(9) . . . . ?
C111 C112 C107 C42 177.2(5) . . . . ?
C111 C112 C107 C108 0.0 . . . . ?
C107 C42 C72 C71 -124.6(5) . . . . ?
C107 C42 C72 C73 58.9(6) . . . . ?
C107 C42 C104 C105 -2.9(9) . . . . ?
C107 C42 C104 C103 179.9(5) . . . . ?
C107 C108 C109 C110 0.0 . . . . ?
O113 C110 C111 C112 -179.3(6) . . . . ?




_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
_platon_squeeze_details          
;
The crystals have around 53% solvent accessible 
volume occupied with a possible mixture of 
toluene/hexane. This was not added
to the formula.
;
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.013 -0.003 -0.001 3439 718 ' '


# start Validation Reply Form
_vrf_THETM01_C1-N6               
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: Crystals of C1-N6 are inherently weakly diffracting and 
synchrotron X-ray sources were required to provide diffraction 
that enabled structure determination by single crystal X-ray 
crystallography. Data collected on our home laboratory source 
could not be solved. Unfortunately, even using the best crystals, 
grown under what were deemed to be the best conditions for growing 
crystals, data could only be processed out to a theta value of 19.905
degress. To improve the data quality, (a) crystals of varying 
sizes were investigated without improvement in the observed 
diffraction; (b) data collections were undertaken at low temperature, 
and; (c) synchrotron radiation was employed.  As a consequence 
the structure solution obtained has only been utilised to confirm 
the structure of the cage and to generally compare the packing of 
this entity with other cages. Bond lengths and angles have not 
been compared.  This is a problem common to these materials which
have large solvent accessible voids (often in excess of 50%) and 
only light atoms (heviest atom N).
;
_vrf_PLAT234_C1-N6               
;
PROBLEM: Large Hirshfeld Difference C64    --  C65     ..       0.32 Ang.  
RESPONSE: These atoms are on the aromatic ring that forms the 
'shoulder' of the cage C1-N6.  There is some disorder/large
thermal displacement associated with parts of this structure but 
the data is not of a sufficient quality to allow contruction of
a model for this disorder and its refinement.
;
# end Validation Reply Form
####################################################################### 
# 
# 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_C1-N2b_sqd
_database_code_depnum_ccdc_archive 'CCDC 1475473'
_audit_update_record             
;
2016-04-21 deposited with the CCDC.
2016-06-17 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_THETM01_C1-N2b_sqd          
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: Crystals of C1-N2b are inherently weakly diffracting and 
synchrotron X-ray sources were required to provide diffraction 
that enabled structure determination by single crystal X-ray 
crystallography. Data collected on our home laboratory source 
could not be solved. Unfortunately, even using the best crystals, 
grown under what were deemed to be the best conditions for growing 
crystals, data could only be processed out to a theta value of 22.758
degress. To improve the data quality, (a) crystals of varying 
sizes were investigated without improvement in the observed 
diffraction; (b) data collections were undertaken at low temperature, 
and; (c) synchrotron radiation was employed.  As a consequence 
the structure solution obtained has only been utilised to confirm 
the structure of the cage and to generally compare the packing of 
this entity with other cages. Bond lengths and angles have not 
been compared.  This is a problem common to these materials which
have large solvent accessible voids (often in excess of 50%) and 
only light atoms (heaviest atom N).
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C110 H60 N2 O2'
_chemical_formula_weight         1441.60

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           60
_space_group_name_H-M_alt        'P b c n'
_space_group_name_Hall           '-P 2n 2ab'

_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.
;

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

_cell_length_a                   31.580(6)
_cell_length_b                   18.296(4)
_cell_length_c                   20.075(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     11599(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    62929
_cell_measurement_theta_min      0.71
_cell_measurement_theta_max      31.63

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    0.826
_exptl_crystal_F_000             3000
_exptl_transmission_factor_min   0.990
_exptl_transmission_factor_max   0.999
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.02
_exptl_absorpt_coefficient_mu    0.049
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'XDS (Kabsch, 1993)'
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_source         'MX2 Beamline Australian Synchrotron'
_diffrn_radiation_monochromator  'Silicon Double Crystal'
_diffrn_measurement_device_type  'ADSC Quantum 315r'
_diffrn_measurement_method       'Phi Scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            106587
_diffrn_reflns_av_unetI/netI     0.0343
_diffrn_reflns_av_R_equivalents  0.1021
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.286
_diffrn_reflns_theta_max         22.758
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.760
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.760
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.760
_reflns_number_total             7776
_reflns_number_gt                6642
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'BluIce (McPhillips, 2002)'
_computing_cell_refinement       'XDS (Kabsch, 1993)'
_computing_data_reduction        'XDS (Kabsch, 1993)'
_computing_structure_solution    'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1657P)²+4.8074P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7776
_refine_ls_number_parameters     515
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1068
_refine_ls_R_factor_gt           0.0942
_refine_ls_wR_factor_ref         0.2764
_refine_ls_wR_factor_gt          0.2643
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_restrained_S_all      1.084
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

# SQUEEZE RESULTS
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 -0.010 -0.001 2419 220 ' '
2 0.500 -0.007 0.353 2419 221 ' '
_platon_squeeze_details          
;
The crystals have around 50% solvent accessible 
volume occupied with a possible mixture of 
benzene/petroleum spirit. This was not added
to the formula.
;

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
C1 C 0.75486(17) 0.3434(2) 0.4007(2) 0.1047(14) Uani 1 1 d . . . . .
H1A H 0.7743 0.3689 0.3706 0.157 Uiso 1 1 calc R U . . .
H1B H 0.7695 0.3316 0.4423 0.157 Uiso 1 1 calc R U . . .
H1C H 0.7305 0.3750 0.4103 0.157 Uiso 1 1 calc R U . . .
O2 O 0.74073(17) 0.27866(17) 0.37038(17) 0.164(2) Uani 1 1 d . . . . .
C3 C 0.72299(19) 0.2829(2) 0.3084(2) 0.1139(18) Uani 1 1 d . . . . .
C4 C 0.7095(3) 0.2173(3) 0.2819(3) 0.216(5) Uani 1 1 d . . . . .
H4 H 0.7121 0.1737 0.3072 0.260 Uiso 1 1 calc R U . . .
C5 C 0.6923(3) 0.2146(2) 0.2190(3) 0.163(3) Uani 1 1 d . . . . .
H5 H 0.6850 0.1685 0.2004 0.195 Uiso 1 1 calc R U . . .
C6 C 0.68544(11) 0.27619(17) 0.18282(16) 0.0680(9) Uani 1 1 d . . . . .
C7 C 0.69585(10) 0.34021(17) 0.21329(15) 0.0628(8) Uani 1 1 d . . . . .
H7 H 0.6894 0.3845 0.1909 0.075 Uiso 1 1 calc R U . . .
C8 C 0.71525(11) 0.34462(18) 0.27492(16) 0.0695(9) Uani 1 1 d . . . . .
H8 H 0.7229 0.3907 0.2931 0.083 Uiso 1 1 calc R U . . .
C9 C 0.66335(10) 0.27599(16) 0.11450(15) 0.0637(8) Uani 1 1 d . . . . .
C10 C 0.65375(11) 0.19838(16) 0.08864(15) 0.0634(8) Uani 1 1 d . . . . .
C11 C 0.68773(11) 0.15309(18) 0.07256(19) 0.0748(10) Uani 1 1 d . . . . .
H11 H 0.7157 0.1693 0.0817 0.090 Uiso 1 1 calc R U . . .
C12 C 0.68188(11) 0.08587(17) 0.04400(18) 0.0714(9) Uani 1 1 d . . . . .
H12 H 0.7058 0.0565 0.0338 0.086 Uiso 1 1 calc R U . . .
C13 C 0.64220(12) 0.06036(17) 0.02992(19) 0.0744(10) Uani 1 1 d . . . . .
C14 C 0.60838(13) 0.1043(2) 0.0452(3) 0.1044(15) Uani 1 1 d . . . . .
H14 H 0.5805 0.0877 0.0362 0.125 Uiso 1 1 calc R U . . .
C15 C 0.61440(12) 0.1732(2) 0.0738(2) 0.0855(11) Uani 1 1 d . . . . .
H15 H 0.5905 0.2030 0.0830 0.103 Uiso 1 1 calc R U . . .
C16 C 0.63592(12) -0.0095(2) -0.0014(2) 0.0837(11) Uani 1 1 d . . . . .
C17 C 0.63080(12) -0.0676(2) -0.0280(2) 0.0895(12) Uani 1 1 d . . . . .
C18 C 0.62136(14) -0.13394(19) -0.0626(2) 0.0927(12) Uani 1 1 d . . . . .
C19 C 0.64270(16) -0.1982(2) -0.0505(3) 0.1084(15) Uani 1 1 d . . . . .
H19 H 0.6644 -0.1995 -0.0178 0.130 Uiso 1 1 calc R U . . .
C20 C 0.63271(17) -0.2612(2) -0.0856(3) 0.1230(19) Uani 1 1 d . . . . .
H20 H 0.6473 -0.3057 -0.0771 0.148 Uiso 1 1 calc R U . . .
C21 C 0.60173(19) -0.2581(2) -0.1325(3) 0.1268(19) Uani 1 1 d . . . . .
H21 H 0.5951 -0.3004 -0.1578 0.152 Uiso 1 1 calc R U . . .
C22 C 0.57983(19) -0.1940(2) -0.1436(3) 0.127(2) Uani 1 1 d . . . . .
N23 N 0.59019(14) -0.13090(18) -0.1086(2) 0.1027(13) Uani 0.3333 1 d . . P A 2
C23 C 0.59019(14) -0.13090(18) -0.1086(2) 0.1027(13) Uani 0.6667 1 d . . P A 1
H23 H 0.5756 -0.0864 -0.1169 0.123 Uiso 0.6667 1 calc R U P A 1
C24 C 0.5459(2) -0.1900(2) -0.1894(3) 0.162(3) Uani 1 1 d . . . . .
C25 C 0.5163(3) -0.1871(2) -0.2276(4) 0.187(4) Uani 1 1 d . . . . .
C26 C 0.62178(11) 0.32064(18) 0.12417(16) 0.0679(9) Uani 1 1 d . . . . .
C27 C 0.61196(11) 0.38304(18) 0.0883(2) 0.0782(10) Uani 1 1 d . . . . .
H27 H 0.6318 0.4020 0.0573 0.094 Uiso 1 1 calc R U . . .
C28 C 0.57369(12) 0.41788(19) 0.0971(2) 0.0862(11) Uani 1 1 d . . . . .
H28 H 0.5678 0.4608 0.0722 0.103 Uiso 1 1 calc R U . . .
C29 C 0.54393(12) 0.3921(2) 0.14105(18) 0.0751(10) Uani 1 1 d . . . . .
C30 C 0.55506(14) 0.3326(2) 0.18008(18) 0.0926(12) Uani 1 1 d . . . . .
H30 H 0.5358 0.3151 0.2127 0.111 Uiso 1 1 calc R U . . .
C31 C 0.59334(14) 0.2989(2) 0.17227(18) 0.0929(13) Uani 1 1 d . . . . .
H31 H 0.6005 0.2594 0.2008 0.111 Uiso 1 1 calc R U . . .
C32 C 0.50211(14) 0.4225(2) 0.14650(19) 0.0824(10) Uani 1 1 d . . . . .
C33 C 0.46605(13) 0.4424(2) 0.14775(19) 0.0789(10) Uani 1 1 d . . . . .
C34 C 0.42248(12) 0.46247(17) 0.14737(18) 0.0720(9) Uani 1 1 d . . . . .
C35 C 0.40207(12) 0.4826(2) 0.20537(19) 0.0788(10) Uani 1 1 d . . . . .
H35 H 0.4173 0.4844 0.2461 0.095 Uiso 1 1 calc R U . . .
C36 C 0.35965(12) 0.4999(2) 0.20424(19) 0.0858(11) Uani 1 1 d . . . . .
H36 H 0.3456 0.5137 0.2441 0.103 Uiso 1 1 calc R U . . .
C37 C 0.33760(11) 0.4971(2) 0.14454(19) 0.0777(10) Uani 1 1 d . . . . .
H37 H 0.3083 0.5088 0.1434 0.093 Uiso 1 1 calc R U . . .
C38 C 0.35838(11) 0.47718(15) 0.08681(16) 0.0629(8) Uani 1 1 d . . . . .
N39 N 0.40048(10) 0.46017(15) 0.08685(16) 0.0686(8) Uani 0.3333 1 d . . P B 2
C39 C 0.40048(10) 0.46017(15) 0.08685(16) 0.0686(8) Uani 0.6667 1 d . . P B 1
H39 H 0.4145 0.4471 0.0467 0.082 Uiso 0.6667 1 calc R U P B 1
C40 C 0.33512(11) 0.47429(16) 0.02449(18) 0.0654(8) Uani 1 1 d . . . . .
C41 C 0.31438(10) 0.47438(16) -0.02500(18) 0.0626(8) Uani 1 1 d . . . . .
C42 C 0.69127(10) 0.31003(15) 0.05981(15) 0.0604(8) Uani 1 1 d . . . . .
C43 C 0.73144(11) 0.33640(19) 0.07023(16) 0.0680(9) Uani 1 1 d . . . . .
H43 H 0.7437 0.3329 0.1133 0.082 Uiso 1 1 calc R U . . .
C44 C 0.75443(11) 0.36805(19) 0.01907(16) 0.0691(9) Uani 1 1 d . . . . .
H44 H 0.7822 0.3859 0.0276 0.083 Uiso 1 1 calc R U . . .
C45 C 0.73765(11) 0.37402(17) -0.04396(15) 0.0650(9) Uani 1 1 d . . . . .
C46 C 0.69811(12) 0.34437(17) -0.05573(17) 0.0706(9) Uani 1 1 d . . . . .
H46 H 0.6864 0.3461 -0.0993 0.085 Uiso 1 1 calc R U . . .
C47 C 0.67551(12) 0.31243(17) -0.00512(16) 0.0680(9) Uani 1 1 d . . . . .
H47 H 0.6486 0.2915 -0.0145 0.082 Uiso 1 1 calc R U . . .
C48 C 0.75845(11) 0.4118(2) -0.09637(18) 0.0711(9) Uani 1 1 d . . . . .
C49 C 0.77190(12) 0.4441(2) -0.14392(19) 0.0733(9) Uani 1 1 d . . . . .
C50 C 0.78300(12) 0.47644(19) -0.20628(17) 0.0718(9) Uani 1 1 d . . . . .
C51 C 0.81964(15) 0.5161(3) -0.2156(2) 0.1035(14) Uani 1 1 d . . . . .
H51 H 0.8389 0.5228 -0.1798 0.124 Uiso 1 1 calc R U . . .
C52 C 0.82823(16) 0.5461(3) -0.2775(2) 0.1204(18) Uani 1 1 d . . . . .
H52 H 0.8534 0.5735 -0.2841 0.144 Uiso 1 1 calc R U . . .
C53 C 0.80082(13) 0.5364(2) -0.3284(2) 0.0923(12) Uani 1 1 d . . . . .
H53 H 0.8068 0.5571 -0.3708 0.111 Uiso 1 1 calc R U . . .
C54 C 0.76382(10) 0.49606(18) -0.31901(17) 0.0683(9) Uani 1 1 d . . . . .
N55 N 0.75557(9) 0.46630(15) -0.25810(15) 0.0629(8) Uani 0.3333 1 d . . P C 2
C55 C 0.75557(9) 0.46630(15) -0.25810(15) 0.0629(8) Uani 0.6667 1 d . . P C 1
H55 H 0.7306 0.4383 -0.2517 0.076 Uiso 0.6667 1 calc R U P C 1
C56 C 0.73447(11) 0.48519(17) -0.37259(18) 0.0654(8) Uani 1 1 d . . . . .
C57 C 0.71066(11) 0.47837(16) -0.41925(18) 0.0651(9) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 O2 1.405(5) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
O2 C3 1.367(5) . ?
C3 C8 1.337(5) . ?
C3 C4 1.381(7) . ?
C4 C5 1.376(6) . ?
C4 H4 0.9500 . ?
C5 C6 1.358(5) . ?
C5 H5 0.9500 . ?
C6 C7 1.362(5) . ?
C6 C9 1.539(4) . ?
C7 C8 1.383(4) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C9 C42 1.540(5) . ?
C9 C10 1.542(4) . ?
C9 C26 1.558(5) . ?
C10 C15 1.359(5) . ?
C10 C11 1.394(5) . ?
C11 C12 1.370(5) . ?
C11 H11 0.9500 . ?
C12 C13 1.367(5) . ?
C12 H12 0.9500 . ?
C13 C14 1.372(5) . ?
C13 C16 1.438(5) . ?
C14 C15 1.397(6) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C16 C17 1.201(5) . ?
C17 C18 1.429(5) . ?
C18 C23 1.351(5) . ?
C18 N23 1.351(5) . ?
C18 C19 1.377(6) . ?
C19 C20 1.388(6) . ?
C19 H19 0.9500 . ?
C20 C21 1.358(6) . ?
C20 H20 0.9500 . ?
C21 C22 1.380(6) . ?
C21 H21 0.9500 . ?
C22 C23 1.391(5) . ?
C22 N23 1.391(5) . ?
C22 C24 1.413(7) . ?
C23 H23 0.9500 . ?
C24 C25 1.212(7) . ?
C25 C25 1.365(12) 4_654 ?
C26 C31 1.377(5) . ?
C26 C27 1.385(5) . ?
C27 C28 1.378(5) . ?
C27 H27 0.9500 . ?
C28 C29 1.372(5) . ?
C28 H28 0.9500 . ?
C29 C30 1.386(5) . ?
C29 C32 1.437(6) . ?
C30 C31 1.366(5) . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
C32 C33 1.197(5) . ?
C33 C34 1.424(6) . ?
C34 C35 1.381(5) . ?
C34 C39 1.400(5) . ?
C34 N39 1.400(5) . ?
C35 C36 1.377(5) . ?
C35 H35 0.9500 . ?
C36 C37 1.387(5) . ?
C36 H36 0.9500 . ?
C37 C38 1.381(5) . ?
C37 H37 0.9500 . ?
C38 C39 1.365(5) . ?
C38 N39 1.365(5) . ?
C38 C40 1.452(5) . ?
C39 H39 0.9500 . ?
C40 C41 1.190(5) . ?
C41 C57 1.372(5) 4_654 ?
C42 C43 1.373(5) . ?
C42 C47 1.396(4) . ?
C43 C44 1.385(5) . ?
C43 H43 0.9500 . ?
C44 C45 1.376(4) . ?
C44 H44 0.9500 . ?
C45 C46 1.382(5) . ?
C45 C48 1.420(5) . ?
C46 C47 1.372(5) . ?
C46 H46 0.9500 . ?
C47 H47 0.9500 . ?
C48 C49 1.200(5) . ?
C49 C50 1.429(5) . ?
C50 C55 1.366(4) . ?
C50 N55 1.366(4) . ?
C50 C51 1.378(6) . ?
C51 C52 1.384(6) . ?
C51 H51 0.9500 . ?
C52 C53 1.351(6) . ?
C52 H52 0.9500 . ?
C53 C54 1.395(5) . ?
C53 H53 0.9500 . ?
C54 C55 1.364(4) . ?
C54 N55 1.364(4) . ?
C54 C56 1.434(5) . ?
C55 H55 0.9500 . ?
C56 C57 1.208(5) . ?
C57 C41 1.372(5) 4_654 ?

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
O2 C1 H1A 109.5 . . ?
O2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
O2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C3 O2 C1 118.5(3) . . ?
C8 C3 O2 125.5(4) . . ?
C8 C3 C4 119.0(4) . . ?
O2 C3 C4 115.3(4) . . ?
C5 C4 C3 120.5(4) . . ?
C5 C4 H4 119.8 . . ?
C3 C4 H4 119.8 . . ?
C6 C5 C4 121.6(4) . . ?
C6 C5 H5 119.2 . . ?
C4 C5 H5 119.2 . . ?
C5 C6 C7 115.8(3) . . ?
C5 C6 C9 123.1(3) . . ?
C7 C6 C9 120.8(3) . . ?
C6 C7 C8 124.0(3) . . ?
C6 C7 H7 118.0 . . ?
C8 C7 H7 118.0 . . ?
C3 C8 C7 118.8(3) . . ?
C3 C8 H8 120.6 . . ?
C7 C8 H8 120.6 . . ?
C42 C9 C6 112.0(3) . . ?
C42 C9 C10 104.2(2) . . ?
C6 C9 C10 113.0(2) . . ?
C42 C9 C26 111.0(3) . . ?
C6 C9 C26 105.6(2) . . ?
C10 C9 C26 111.0(3) . . ?
C15 C10 C11 116.8(3) . . ?
C15 C10 C9 124.5(3) . . ?
C11 C10 C9 118.3(3) . . ?
C12 C11 C10 121.8(3) . . ?
C12 C11 H11 119.1 . . ?
C10 C11 H11 119.1 . . ?
C13 C12 C11 121.1(3) . . ?
C13 C12 H12 119.4 . . ?
C11 C12 H12 119.4 . . ?
C12 C13 C14 117.9(3) . . ?
C12 C13 C16 121.4(3) . . ?
C14 C13 C16 120.8(3) . . ?
C13 C14 C15 121.0(4) . . ?
C13 C14 H14 119.5 . . ?
C15 C14 H14 119.5 . . ?
C10 C15 C14 121.4(3) . . ?
C10 C15 H15 119.3 . . ?
C14 C15 H15 119.3 . . ?
C17 C16 C13 179.5(5) . . ?
C16 C17 C18 174.7(4) . . ?
C23 C18 C19 120.8(3) . . ?
N23 C18 C19 120.8(3) . . ?
C23 C18 C17 116.7(3) . . ?
N23 C18 C17 116.7(3) . . ?
C19 C18 C17 122.5(4) . . ?
C18 C19 C20 120.5(4) . . ?
C18 C19 H19 119.7 . . ?
C20 C19 H19 119.7 . . ?
C21 C20 C19 118.7(4) . . ?
C21 C20 H20 120.6 . . ?
C19 C20 H20 120.6 . . ?
C20 C21 C22 120.6(4) . . ?
C20 C21 H21 119.7 . . ?
C22 C21 H21 119.7 . . ?
C21 C22 C23 120.4(4) . . ?
C21 C22 N23 120.4(4) . . ?
C21 C22 C24 122.0(4) . . ?
C23 C22 C24 117.6(4) . . ?
N23 C22 C24 117.6(4) . . ?
C18 N23 C22 118.9(4) . . ?
C18 C23 C22 118.9(4) . . ?
C18 C23 H23 120.6 . . ?
C22 C23 H23 120.6 . . ?
C25 C24 C22 178.6(9) . . ?
C24 C25 C25 176.9(9) . 4_654 ?
C31 C26 C27 117.1(3) . . ?
C31 C26 C9 119.0(3) . . ?
C27 C26 C9 123.8(3) . . ?
C28 C27 C26 120.7(4) . . ?
C28 C27 H27 119.6 . . ?
C26 C27 H27 119.6 . . ?
C29 C28 C27 121.6(3) . . ?
C29 C28 H28 119.2 . . ?
C27 C28 H28 119.2 . . ?
C28 C29 C30 117.3(3) . . ?
C28 C29 C32 123.1(3) . . ?
C30 C29 C32 119.6(4) . . ?
C31 C30 C29 120.9(4) . . ?
C31 C30 H30 119.5 . . ?
C29 C30 H30 119.5 . . ?
C30 C31 C26 121.8(4) . . ?
C30 C31 H31 119.1 . . ?
C26 C31 H31 119.1 . . ?
C33 C32 C29 174.1(4) . . ?
C32 C33 C34 176.7(4) . . ?
C35 C34 C39 120.5(3) . . ?
C35 C34 N39 120.5(3) . . ?
C35 C34 C33 121.0(3) . . ?
C39 C34 C33 118.5(3) . . ?
N39 C34 C33 118.5(3) . . ?
C36 C35 C34 120.1(4) . . ?
C36 C35 H35 119.9 . . ?
C34 C35 H35 119.9 . . ?
C35 C36 C37 119.6(4) . . ?
C35 C36 H36 120.2 . . ?
C37 C36 H36 120.2 . . ?
C38 C37 C36 119.8(3) . . ?
C38 C37 H37 120.1 . . ?
C36 C37 H37 120.1 . . ?
C39 C38 C37 121.5(3) . . ?
N39 C38 C37 121.5(3) . . ?
C39 C38 C40 119.0(3) . . ?
N39 C38 C40 119.0(3) . . ?
C37 C38 C40 119.5(3) . . ?
C38 N39 C34 118.5(3) . . ?
C38 C39 C34 118.5(3) . . ?
C38 C39 H39 120.8 . . ?
C34 C39 H39 120.8 . . ?
C41 C40 C38 176.3(3) . . ?
C40 C41 C57 176.5(3) . 4_654 ?
C43 C42 C47 117.4(3) . . ?
C43 C42 C9 124.2(3) . . ?
C47 C42 C9 118.3(3) . . ?
C42 C43 C44 121.2(3) . . ?
C42 C43 H43 119.4 . . ?
C44 C43 H43 119.4 . . ?
C45 C44 C43 120.9(3) . . ?
C45 C44 H44 119.6 . . ?
C43 C44 H44 119.6 . . ?
C44 C45 C46 118.3(3) . . ?
C44 C45 C48 122.8(3) . . ?
C46 C45 C48 118.8(3) . . ?
C47 C46 C45 120.7(3) . . ?
C47 C46 H46 119.7 . . ?
C45 C46 H46 119.7 . . ?
C46 C47 C42 121.3(3) . . ?
C46 C47 H47 119.4 . . ?
C42 C47 H47 119.4 . . ?
C49 C48 C45 173.0(4) . . ?
C48 C49 C50 171.1(4) . . ?
C55 C50 C51 120.0(3) . . ?
N55 C50 C51 120.0(3) . . ?
C55 C50 C49 117.1(3) . . ?
N55 C50 C49 117.1(3) . . ?
C51 C50 C49 122.9(3) . . ?
C50 C51 C52 119.7(4) . . ?
C50 C51 H51 120.2 . . ?
C52 C51 H51 120.2 . . ?
C53 C52 C51 120.1(4) . . ?
C53 C52 H52 120.0 . . ?
C51 C52 H52 120.0 . . ?
C52 C53 C54 120.2(4) . . ?
C52 C53 H53 119.9 . . ?
C54 C53 H53 119.9 . . ?
C55 C54 C53 119.5(3) . . ?
N55 C54 C53 119.5(3) . . ?
C55 C54 C56 119.6(3) . . ?
N55 C54 C56 119.6(3) . . ?
C53 C54 C56 120.9(3) . . ?
C54 N55 C50 120.5(3) . . ?
C54 C55 C50 120.5(3) . . ?
C54 C55 H55 119.8 . . ?
C50 C55 H55 119.8 . . ?
C57 C56 C54 177.1(3) . . ?
C56 C57 C41 175.5(3) . 4_654 ?

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
C1 O2 C3 C8 -4.5(9) . . . . ?
C1 O2 C3 C4 -179.5(7) . . . . ?
C8 C3 C4 C5 6.6(13) . . . . ?
O2 C3 C4 C5 -178.1(8) . . . . ?
C3 C4 C5 C6 -4.4(14) . . . . ?
C4 C5 C6 C7 -1.3(10) . . . . ?
C4 C5 C6 C9 -175.5(7) . . . . ?
C5 C6 C7 C8 4.9(6) . . . . ?
C9 C6 C7 C8 179.2(3) . . . . ?
O2 C3 C8 C7 -178.0(5) . . . . ?
C4 C3 C8 C7 -3.1(9) . . . . ?
C6 C7 C8 C3 -2.7(6) . . . . ?
C5 C6 C9 C42 -122.8(5) . . . . ?
C7 C6 C9 C42 63.3(4) . . . . ?
C5 C6 C9 C10 -5.5(6) . . . . ?
C7 C6 C9 C10 -179.4(3) . . . . ?
C5 C6 C9 C26 116.2(5) . . . . ?
C7 C6 C9 C26 -57.7(4) . . . . ?
C42 C9 C10 C15 -117.2(4) . . . . ?
C6 C9 C10 C15 120.9(4) . . . . ?
C26 C9 C10 C15 2.4(5) . . . . ?
C42 C9 C10 C11 55.6(4) . . . . ?
C6 C9 C10 C11 -66.2(4) . . . . ?
C26 C9 C10 C11 175.2(3) . . . . ?
C15 C10 C11 C12 -0.9(5) . . . . ?
C9 C10 C11 C12 -174.3(3) . . . . ?
C10 C11 C12 C13 0.1(6) . . . . ?
C11 C12 C13 C14 0.1(6) . . . . ?
C11 C12 C13 C16 178.6(4) . . . . ?
C12 C13 C14 C15 0.5(7) . . . . ?
C16 C13 C14 C15 -178.0(4) . . . . ?
C11 C10 C15 C14 1.5(6) . . . . ?
C9 C10 C15 C14 174.5(4) . . . . ?
C13 C14 C15 C10 -1.4(7) . . . . ?
C23 C18 C19 C20 0.3(8) . . . . ?
N23 C18 C19 C20 0.3(8) . . . . ?
C17 C18 C19 C20 -179.5(5) . . . . ?
C18 C19 C20 C21 0.4(9) . . . . ?
C19 C20 C21 C22 -1.7(10) . . . . ?
C20 C21 C22 C23 2.3(10) . . . . ?
C20 C21 C22 N23 2.3(10) . . . . ?
C20 C21 C22 C24 -176.5(7) . . . . ?
C19 C18 N23 C22 0.2(8) . . . . ?
C17 C18 N23 C22 180.0(5) . . . . ?
C21 C22 N23 C18 -1.5(9) . . . . ?
C24 C22 N23 C18 177.4(6) . . . . ?
C19 C18 C23 C22 0.2(8) . . . . ?
C17 C18 C23 C22 180.0(5) . . . . ?
C21 C22 C23 C18 -1.5(9) . . . . ?
C24 C22 C23 C18 177.4(6) . . . . ?
C42 C9 C26 C31 -178.6(3) . . . . ?
C6 C9 C26 C31 -56.9(4) . . . . ?
C10 C9 C26 C31 66.0(4) . . . . ?
C42 C9 C26 C27 -0.6(4) . . . . ?
C6 C9 C26 C27 121.1(3) . . . . ?
C10 C9 C26 C27 -116.0(3) . . . . ?
C31 C26 C27 C28 -5.2(5) . . . . ?
C9 C26 C27 C28 176.8(3) . . . . ?
C26 C27 C28 C29 -0.4(6) . . . . ?
C27 C28 C29 C30 4.7(6) . . . . ?
C27 C28 C29 C32 -173.3(3) . . . . ?
C28 C29 C30 C31 -3.4(6) . . . . ?
C32 C29 C30 C31 174.7(4) . . . . ?
C29 C30 C31 C26 -2.3(7) . . . . ?
C27 C26 C31 C30 6.5(6) . . . . ?
C9 C26 C31 C30 -175.4(4) . . . . ?
C39 C34 C35 C36 0.6(5) . . . . ?
N39 C34 C35 C36 0.6(5) . . . . ?
C33 C34 C35 C36 -178.3(4) . . . . ?
C34 C35 C36 C37 -0.1(6) . . . . ?
C35 C36 C37 C38 -0.2(6) . . . . ?
C36 C37 C38 C39 -0.1(5) . . . . ?
C36 C37 C38 N39 -0.1(5) . . . . ?
C36 C37 C38 C40 179.9(3) . . . . ?
C37 C38 N39 C34 0.7(4) . . . . ?
C40 C38 N39 C34 -179.4(3) . . . . ?
C35 C34 N39 C38 -0.9(5) . . . . ?
C33 C34 N39 C38 178.0(3) . . . . ?
C37 C38 C39 C34 0.7(4) . . . . ?
C40 C38 C39 C34 -179.4(3) . . . . ?
C35 C34 C39 C38 -0.9(5) . . . . ?
C33 C34 C39 C38 178.0(3) . . . . ?
C6 C9 C42 C43 1.0(4) . . . . ?
C10 C9 C42 C43 -121.5(3) . . . . ?
C26 C9 C42 C43 118.9(3) . . . . ?
C6 C9 C42 C47 179.0(3) . . . . ?
C10 C9 C42 C47 56.4(3) . . . . ?
C26 C9 C42 C47 -63.2(3) . . . . ?
C47 C42 C43 C44 3.7(4) . . . . ?
C9 C42 C43 C44 -178.3(3) . . . . ?
C42 C43 C44 C45 0.0(5) . . . . ?
C43 C44 C45 C46 -3.2(5) . . . . ?
C43 C44 C45 C48 174.2(3) . . . . ?
C44 C45 C46 C47 2.6(5) . . . . ?
C48 C45 C46 C47 -174.9(3) . . . . ?
C45 C46 C47 C42 1.2(5) . . . . ?
C43 C42 C47 C46 -4.3(4) . . . . ?
C9 C42 C47 C46 177.6(3) . . . . ?
C55 C50 C51 C52 0.6(7) . . . . ?
N55 C50 C51 C52 0.6(7) . . . . ?
C49 C50 C51 C52 -179.8(5) . . . . ?
C50 C51 C52 C53 -0.1(9) . . . . ?
C51 C52 C53 C54 -0.1(8) . . . . ?
C52 C53 C54 C55 -0.2(7) . . . . ?
C52 C53 C54 N55 -0.2(7) . . . . ?
C52 C53 C54 C56 -179.9(4) . . . . ?
C53 C54 N55 C50 0.7(5) . . . . ?
C56 C54 N55 C50 -179.6(3) . . . . ?
C51 C50 N55 C54 -1.0(5) . . . . ?
C49 C50 N55 C54 179.4(3) . . . . ?
C53 C54 C55 C50 0.7(5) . . . . ?
C56 C54 C55 C50 -179.6(3) . . . . ?
C51 C50 C55 C54 -1.0(5) . . . . ?
C49 C50 C55 C54 179.4(3) . . . . ?

_refine_diff_density_max         0.218
_refine_diff_density_min         -0.211
_refine_diff_density_rms         0.056

_shelxl_version_number           2014/6


