# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2015

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

data_TAPB-Benz
_database_code_depnum_ccdc_archive 'CCDC 1052833'
_audit_update_record             
;
2015-03-09 deposited with the CCDC.
2015-06-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '2(C45 H33 N3), C4 H10 O'
_chemical_formula_sum            'C94 H76 N6 O'
_chemical_formula_weight         1305.61

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

_cell_length_a                   7.341(4)
_cell_length_b                   30.358(14)
_cell_length_c                   16.214(9)
_cell_angle_alpha                90.00
_cell_angle_beta                 97.409(11)
_cell_angle_gamma                90.00
_cell_volume                     3583(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    2241
_cell_measurement_theta_min      6.7
_cell_measurement_theta_max      68.2

_exptl_crystal_description       Needle
_exptl_crystal_colour            Yellow
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.04
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.210
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1380
_exptl_absorpt_coefficient_mu    0.549
_exptl_absorpt_correction_type   Numerical
_exptl_absorpt_correction_T_min  0.8934
_exptl_absorpt_correction_T_max  0.9784
_exptl_absorpt_process_details   'NUMABS (Rigaku, 1999)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54190
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Rigaku Saturn724+'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 28.5714
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            15608
_diffrn_reflns_av_R_equivalents  0.0896
_diffrn_reflns_av_sigmaI/netI    0.1183
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         6.75
_diffrn_reflns_theta_max         59.99
_reflns_number_total             9326
_reflns_number_gt                6901
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear-SM Expert 2.0 r4 (Rigaku, 2009)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 r4'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 r4'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_molecular_graphics    'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_publication_material  'CrystalStructure 4.0'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0694P)²+0.4318P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.00068(18)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00
_refine_ls_number_reflns         9326
_refine_ls_number_parameters     911
_refine_ls_number_restraints     13
_refine_ls_R_factor_all          0.1005
_refine_ls_R_factor_gt           0.0710
_refine_ls_wR_factor_ref         0.1891
_refine_ls_wR_factor_gt          0.1614
_refine_ls_goodness_of_fit_ref   1.110
_refine_ls_restrained_S_all      1.118
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C -0.4295(7) 0.58927(19) 1.0310(3) 0.0279(13) Uani 1 1 d . . .
C2 C -0.3562(7) 0.58727(19) 1.1140(3) 0.0297(13) Uani 1 1 d . . .
H2 H -0.3265 0.5593 1.1386 0.036 Uiso 1 1 calc R . .
C3 C -0.3250(7) 0.62466(18) 1.1621(3) 0.0249(12) Uani 1 1 d . . .
C4 C -0.3608(8) 0.6655(2) 1.1251(3) 0.0321(14) Uani 1 1 d . . .
H4 H -0.3323 0.6914 1.1570 0.039 Uiso 1 1 calc R . .
C5 C -0.4373(7) 0.66953(19) 1.0423(3) 0.0295(13) Uani 1 1 d . . .
C6 C -0.4754(7) 0.63059(19) 0.9961(4) 0.0304(13) Uani 1 1 d . . .
H6 H -0.5333 0.6324 0.9403 0.037 Uiso 1 1 calc R . .
C7 C -0.4524(7) 0.55003(18) 0.9763(3) 0.0286(13) Uani 1 1 d . . .
C8 C -0.4328(8) 0.55316(19) 0.8927(3) 0.0319(13) Uani 1 1 d . . .
H8 H -0.4070 0.5811 0.8703 0.038 Uiso 1 1 calc R . .
C9 C -0.4498(8) 0.5171(2) 0.8413(3) 0.0329(14) Uani 1 1 d . . .
H9 H -0.4330 0.5201 0.7844 0.039 Uiso 1 1 calc R . .
C10 C -0.4916(7) 0.47611(19) 0.8721(4) 0.0311(13) Uani 1 1 d . . .
C11 C -0.5083(8) 0.4720(2) 0.9564(3) 0.0347(14) Uani 1 1 d . . .
H11 H -0.5325 0.4440 0.9788 0.042 Uiso 1 1 calc R . .
C12 C -0.4899(7) 0.50858(19) 1.0074(3) 0.0315(13) Uani 1 1 d . . .
H12 H -0.5031 0.5055 1.0647 0.038 Uiso 1 1 calc R . .
C13 C -0.2402(7) 0.62251(18) 1.2517(3) 0.0261(12) Uani 1 1 d . . .
C14 C -0.1184(8) 0.58973(19) 1.2799(3) 0.0316(13) Uani 1 1 d . . .
H14 H -0.0933 0.5669 1.2429 0.038 Uiso 1 1 calc R . .
C15 C -0.0310(8) 0.58929(19) 1.3614(3) 0.0303(13) Uani 1 1 d . . .
H15 H 0.0491 0.5657 1.3801 0.036 Uiso 1 1 calc R . .
C16 C -0.0609(8) 0.6232(2) 1.4149(3) 0.0332(14) Uani 1 1 d . . .
C17 C -0.1933(8) 0.65435(19) 1.3900(3) 0.0317(13) Uani 1 1 d . . .
H17 H -0.2247 0.6758 1.4285 0.038 Uiso 1 1 calc R . .
C18 C -0.2810(7) 0.65449(18) 1.3089(3) 0.0284(13) Uani 1 1 d . . .
H18 H -0.3697 0.6765 1.2919 0.034 Uiso 1 1 calc R . .
C19 C -0.4742(8) 0.71244(19) 1.0016(3) 0.0294(13) Uani 1 1 d . . .
C20 C -0.5290(8) 0.74946(17) 1.0440(4) 0.0377(13) Uani 1 1 d . . .
H20 H -0.5435 0.7471 1.1012 0.045 Uiso 1 1 calc R . .
C21 C -0.5619(7) 0.78913(18) 1.0039(3) 0.0372(13) Uani 1 1 d . . .
H21 H -0.5998 0.8136 1.0340 0.045 Uiso 1 1 calc R . .
C22 C -0.5412(8) 0.7943(2) 0.9208(4) 0.0349(14) Uani 1 1 d . . .
C23 C -0.4877(9) 0.75811(18) 0.8783(3) 0.0434(15) Uani 1 1 d . . .
H23 H -0.4770 0.7607 0.8207 0.052 Uiso 1 1 calc R . .
C24 C -0.4497(8) 0.71837(18) 0.9178(3) 0.0389(13) Uani 1 1 d . . .
H24 H -0.4060 0.6945 0.8878 0.047 Uiso 1 1 calc R . .
C25 C -0.5894(7) 0.40610(18) 0.8252(3) 0.0322(12) Uani 1 1 d . . .
H25 H -0.6607 0.4051 0.8701 0.039 Uiso 1 1 calc R . .
C26 C -0.5909(7) 0.36806(19) 0.7695(4) 0.0318(13) Uani 1 1 d . . .
C27 C -0.5067(9) 0.3697(2) 0.6974(4) 0.0482(16) Uani 1 1 d . . .
H27 H -0.4463 0.3959 0.6837 0.058 Uiso 1 1 calc R . .
C28 C -0.5107(10) 0.3330(2) 0.6451(4) 0.0553(18) Uani 1 1 d . . .
H28 H -0.4561 0.3344 0.5951 0.066 Uiso 1 1 calc R . .
C29 C -0.5953(9) 0.2946(2) 0.6670(4) 0.0530(18) Uani 1 1 d . . .
H29 H -0.5968 0.2694 0.6320 0.064 Uiso 1 1 calc R . .
C30 C -0.6765(8) 0.2925(2) 0.7384(4) 0.0431(15) Uani 1 1 d . . .
H30 H -0.7358 0.2662 0.7524 0.052 Uiso 1 1 calc R . .
C31 C -0.6713(8) 0.32911(19) 0.7900(3) 0.0393(13) Uani 1 1 d . . .
H31 H -0.7242 0.3273 0.8404 0.047 Uiso 1 1 calc R . .
C32 C 0.2084(8) 0.62029(18) 1.5039(3) 0.0332(13) Uani 1 1 d . . .
H32 H 0.2595 0.6088 1.4575 0.040 Uiso 1 1 calc R . .
C33 C 0.3317(8) 0.6279(2) 1.5816(4) 0.0364(14) Uani 1 1 d . . .
C34 C 0.2660(10) 0.6458(2) 1.6517(4) 0.0444(16) Uani 1 1 d . . .
H34 H 0.1392 0.6520 1.6517 0.053 Uiso 1 1 calc R . .
C35 C 0.3915(9) 0.6542(3) 1.7207(4) 0.0486(18) Uani 1 1 d . . .
H35 H 0.3491 0.6663 1.7687 0.058 Uiso 1 1 calc R . .
C36 C 0.5776(10) 0.6455(2) 1.7225(4) 0.0512(19) Uani 1 1 d . . .
H36 H 0.6608 0.6516 1.7711 0.061 Uiso 1 1 calc R . .
C37 C 0.6412(9) 0.6277(2) 1.6518(4) 0.0500(17) Uani 1 1 d . . .
H37 H 0.7678 0.6213 1.6519 0.060 Uiso 1 1 calc R . .
C38 C 0.5173(9) 0.6197(2) 1.5820(4) 0.0428(16) Uani 1 1 d . . .
H38 H 0.5601 0.6083 1.5334 0.051 Uiso 1 1 calc R . .
C39 C -0.5840(10) 0.8435(2) 0.8108(5) 0.0535(19) Uani 1 1 d . . .
H39 H -0.5534 0.8201 0.7763 0.064 Uiso 1 1 calc R . .
C40 C -0.6355(9) 0.8867(2) 0.7724(5) 0.0481(18) Uani 1 1 d . . .
C41 C -0.6819(9) 0.9217(2) 0.8220(5) 0.0525(19) Uani 1 1 d . . .
H41 H -0.6731 0.9181 0.8806 0.063 Uiso 1 1 calc R . .
C42 C -0.7399(9) 0.9611(2) 0.7866(5) 0.060(2) Uani 1 1 d . . .
H42 H -0.7702 0.9848 0.8205 0.072 Uiso 1 1 calc R . .
C43 C -0.7540(10) 0.9660(3) 0.7016(6) 0.064(2) Uani 1 1 d . . .
H43 H -0.7979 0.9929 0.6768 0.077 Uiso 1 1 calc R . .
C44 C -0.7054(11) 0.9325(3) 0.6527(6) 0.074(3) Uani 1 1 d . . .
H44 H -0.7094 0.9369 0.5945 0.088 Uiso 1 1 calc R . .
C45 C -0.6497(12) 0.8918(3) 0.6876(5) 0.068(2) Uani 1 1 d . . .
H45 H -0.6220 0.8681 0.6532 0.082 Uiso 1 1 calc R . .
C46 C -0.9167(7) 0.46354(18) 1.0464(3) 0.0272(12) Uani 1 1 d . . .
C47 C -0.8449(7) 0.46746(18) 1.1292(3) 0.0270(12) Uani 1 1 d . . .
H47 H -0.8182 0.4415 1.1612 0.032 Uiso 1 1 calc R . .
C48 C -0.8105(7) 0.50834(18) 1.1670(3) 0.0264(12) Uani 1 1 d . . .
C49 C -0.8484(7) 0.54644(19) 1.1179(3) 0.0286(13) Uani 1 1 d . . .
H49 H -0.8266 0.5747 1.1425 0.034 Uiso 1 1 calc R . .
C50 C -0.9180(7) 0.54332(18) 1.0329(3) 0.0267(13) Uani 1 1 d . . .
C51 C -0.9558(7) 0.50182(18) 1.0004(3) 0.0262(12) Uani 1 1 d . . .
H51 H -1.0110 0.4993 0.9443 0.031 Uiso 1 1 calc R . .
C52 C -0.9514(7) 0.41934(18) 1.0064(3) 0.0265(12) Uani 1 1 d . . .
C53 C -1.0890(8) 0.41398(17) 0.9400(3) 0.0337(12) Uani 1 1 d . . .
H53 H -1.1615 0.4386 0.9199 0.040 Uiso 1 1 calc R . .
C54 C -1.1220(7) 0.37309(18) 0.9025(3) 0.0342(12) Uani 1 1 d . . .
H54 H -1.2163 0.3702 0.8568 0.041 Uiso 1 1 calc R . .
C55 C -1.0199(8) 0.33670(19) 0.9306(3) 0.0323(14) Uani 1 1 d . . .
C56 C -0.8817(7) 0.34198(17) 0.9969(3) 0.0318(12) Uani 1 1 d . . .
H56 H -0.8103 0.3172 1.0170 0.038 Uiso 1 1 calc R . .
C57 C -0.8458(8) 0.38305(17) 1.0344(3) 0.0342(12) Uani 1 1 d . . .
H57 H -0.7492 0.3862 1.0790 0.041 Uiso 1 1 calc R . .
C58 C -0.7321(8) 0.51218(19) 1.2553(3) 0.0284(13) Uani 1 1 d . . .
C59 C -0.7734(8) 0.4810(2) 1.3132(3) 0.0320(13) Uani 1 1 d . . .
H59 H -0.8605 0.4585 1.2963 0.038 Uiso 1 1 calc R . .
C60 C -0.6896(8) 0.4820(2) 1.3954(4) 0.0345(14) Uani 1 1 d . . .
H60 H -0.7223 0.4610 1.4342 0.041 Uiso 1 1 calc R . .
C61 C -0.5603(7) 0.51345(18) 1.4199(3) 0.0254(12) Uani 1 1 d . . .
C62 C -0.5219(7) 0.54639(19) 1.3648(3) 0.0315(13) Uani 1 1 d . . .
H62 H -0.4355 0.5689 1.3823 0.038 Uiso 1 1 calc R . .
C63 C -0.6118(7) 0.54598(18) 1.2837(3) 0.0280(12) Uani 1 1 d . . .
H63 H -0.5906 0.5693 1.2470 0.034 Uiso 1 1 calc R . .
C64 C -0.9430(7) 0.58290(19) 0.9805(3) 0.0289(13) Uani 1 1 d . . .
C65 C -0.9904(8) 0.62394(19) 1.0091(3) 0.0291(13) Uani 1 1 d . . .
H65 H -1.0076 0.6270 1.0659 0.035 Uiso 1 1 calc R . .
C66 C -1.0136(8) 0.66062(19) 0.9580(3) 0.0309(13) Uani 1 1 d . . .
H66 H -1.0456 0.6883 0.9796 0.037 Uiso 1 1 calc R . .
C67 C -0.9890(8) 0.65641(19) 0.8736(3) 0.0325(14) Uani 1 1 d . . .
C68 C -0.9482(8) 0.61580(18) 0.8434(4) 0.0335(14) Uani 1 1 d . . .
H68 H -0.9393 0.6125 0.7858 0.040 Uiso 1 1 calc R . .
C69 C -0.9201(8) 0.57981(19) 0.8950(3) 0.0306(13) Uani 1 1 d . . .
H69 H -0.8848 0.5525 0.8732 0.037 Uiso 1 1 calc R . .
C70 C -1.0937(8) 0.2902(2) 0.8177(4) 0.0388(15) Uani 1 1 d . . .
H70 H -1.0942 0.3155 0.7834 0.047 Uiso 1 1 calc R . .
C71 C -1.1402(8) 0.24755(19) 0.7791(4) 0.0350(14) Uani 1 1 d . . .
C72 C -1.1652(9) 0.2445(2) 0.6925(4) 0.0458(17) Uani 1 1 d . . .
H72 H -1.1436 0.2696 0.6600 0.055 Uiso 1 1 calc R . .
C73 C -1.2207(9) 0.2056(2) 0.6538(4) 0.0431(16) Uani 1 1 d . . .
H73 H -1.2401 0.2040 0.5948 0.052 Uiso 1 1 calc R . .
C74 C -1.2484(8) 0.1685(2) 0.7013(4) 0.0418(16) Uani 1 1 d . . .
H74 H -1.2852 0.1414 0.6753 0.050 Uiso 1 1 calc R . .
C75 C -1.2213(9) 0.1720(2) 0.7872(4) 0.0421(15) Uani 1 1 d . . .
H75 H -1.2420 0.1469 0.8200 0.050 Uiso 1 1 calc R . .
C76 C -1.1652(8) 0.2107(2) 0.8259(4) 0.0378(15) Uani 1 1 d . . .
H76 H -1.1435 0.2121 0.8849 0.045 Uiso 1 1 calc R . .
C77 C -0.2876(9) 0.5165(2) 1.5107(4) 0.0353(14) Uani 1 1 d . . .
H77 H -0.2356 0.5290 1.4654 0.042 Uiso 1 1 calc R . .
C78 C -0.1670(8) 0.50834(19) 1.5879(3) 0.0321(13) Uani 1 1 d . . .
C79 C -0.2291(8) 0.4884(2) 1.6547(3) 0.0359(15) Uani 1 1 d . . .
H79 H -0.3556 0.4813 1.6527 0.043 Uiso 1 1 calc R . .
C80 C -0.1088(9) 0.4785(2) 1.7254(4) 0.0443(16) Uani 1 1 d . . .
H80 H -0.1517 0.4638 1.7708 0.053 Uiso 1 1 calc R . .
C81 C 0.0731(9) 0.4901(2) 1.7292(4) 0.0466(17) Uani 1 1 d . . .
H81 H 0.1542 0.4844 1.7786 0.056 Uiso 1 1 calc R . .
C82 C 0.1391(10) 0.5097(3) 1.6633(4) 0.0561(19) Uani 1 1 d . . .
H82 H 0.2656 0.5170 1.6661 0.067 Uiso 1 1 calc R . .
C83 C 0.0182(10) 0.5189(2) 1.5922(4) 0.0528(19) Uani 1 1 d . . .
H83 H 0.0627 0.5325 1.5459 0.063 Uiso 1 1 calc R . .
C84 C -0.9974(8) 0.73103(19) 0.8376(4) 0.0363(13) Uani 1 1 d . . .
H84 H -0.9369 0.7375 0.8916 0.044 Uiso 1 1 calc R . .
C85 C -1.0555(9) 0.7674(2) 0.7790(4) 0.0413(15) Uani 1 1 d . . .
C86 C -1.0243(8) 0.81077(19) 0.8045(4) 0.0455(15) Uani 1 1 d . . .
H86 H -0.9625 0.8167 0.8586 0.055 Uiso 1 1 calc R . .
C87 C -1.0818(9) 0.8451(2) 0.7526(4) 0.0490(16) Uani 1 1 d . . .
H87 H -1.0606 0.8745 0.7711 0.059 Uiso 1 1 calc R . .
C88 C -1.1676(13) 0.8374(3) 0.6761(5) 0.076(3) Uani 1 1 d . . .
H88 H -1.2042 0.8613 0.6399 0.091 Uiso 1 1 calc R . .
C89 C -1.2027(15) 0.7948(3) 0.6500(5) 0.095(3) Uani 1 1 d . . .
H89 H -1.2669 0.7898 0.5962 0.114 Uiso 1 1 calc R . .
C90 C -1.1470(13) 0.7593(2) 0.7001(4) 0.074(2) Uani 1 1 d . . .
H90 H -1.1706 0.7300 0.6810 0.089 Uiso 1 1 calc R . .
C91 C -0.6652(18) 0.7600(3) 1.5612(8) 0.122(4) Uani 1 1 d . . .
H91A H -0.6844 0.7410 1.6082 0.183 Uiso 1 1 calc R . .
H91B H -0.5498 0.7762 1.5745 0.183 Uiso 1 1 calc R . .
H91C H -0.6591 0.7419 1.5116 0.183 Uiso 1 1 calc R . .
C92 C -0.800(2) 0.7874(6) 1.5473(9) 0.160(5) Uani 1 1 d U . .
H92A H -0.8053 0.8030 1.6006 0.192 Uiso 1 1 calc R . .
H92B H -0.9122 0.7693 1.5373 0.192 Uiso 1 1 calc R . .
C93 C -0.938(2) 0.8498(6) 1.4733(9) 0.166(5) Uani 1 1 d U . .
H93A H -0.9227 0.8686 1.5236 0.200 Uiso 1 1 calc R . .
H93B H -1.0583 0.8350 1.4723 0.200 Uiso 1 1 calc R . .
C94 C -0.9567(15) 0.8784(3) 1.4066(5) 0.098(3) Uani 1 1 d . . .
H94A H -1.0685 0.8960 1.4072 0.147 Uiso 1 1 calc R . .
H94B H -0.9652 0.8616 1.3547 0.147 Uiso 1 1 calc R . .
H94C H -0.8498 0.8980 1.4104 0.147 Uiso 1 1 calc R . .
N1 N -0.4959(6) 0.44031(15) 0.8152(3) 0.0316(11) Uani 1 1 d . . .
N2 N 0.0353(6) 0.62834(17) 1.4957(3) 0.0329(11) Uani 1 1 d . . .
N3 N -0.5793(7) 0.83688(17) 0.8860(3) 0.0427(13) Uani 1 1 d . . .
N4 N -1.0516(6) 0.29451(16) 0.8975(3) 0.0335(11) Uani 1 1 d . . .
N5 N -0.4589(6) 0.50788(16) 1.5007(3) 0.0329(11) Uani 1 1 d . . .
N6 N -1.0280(7) 0.69136(16) 0.8160(3) 0.0367(12) Uani 1 1 d . . .
O1 O -0.8184(8) 0.81978(18) 1.4864(3) 0.0784(16) 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 C2 1.385(7) . ?
C1 C6 1.399(8) . ?
C1 C7 1.481(8) . ?
C2 C3 1.379(8) . ?
C2 H2 0.9500 . ?
C3 C4 1.388(8) . ?
C3 C13 1.507(7) . ?
C4 C5 1.391(8) . ?
C4 H4 0.9500 . ?
C5 C6 1.409(8) . ?
C5 C19 1.470(8) . ?
C6 H6 0.9500 . ?
C7 C8 1.385(8) . ?
C7 C12 1.396(8) . ?
C8 C9 1.373(8) . ?
C8 H8 0.9500 . ?
C9 C10 1.390(8) . ?
C9 H9 0.9500 . ?
C10 C11 1.393(8) . ?
C10 N1 1.424(7) . ?
C11 C12 1.381(8) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C14 1.376(8) . ?
C13 C18 1.401(8) . ?
C14 C15 1.392(8) . ?
C14 H14 0.9500 . ?
C15 C16 1.383(8) . ?
C15 H15 0.9500 . ?
C16 C17 1.379(9) . ?
C16 N2 1.414(7) . ?
C17 C18 1.389(8) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 C20 1.402(8) . ?
C19 C24 1.406(8) . ?
C20 C21 1.375(8) . ?
C20 H20 0.9500 . ?
C21 C22 1.385(8) . ?
C21 H21 0.9500 . ?
C22 C23 1.381(8) . ?
C22 N3 1.423(8) . ?
C23 C24 1.377(8) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 N1 1.267(7) . ?
C25 C26 1.464(8) . ?
C25 H25 0.9500 . ?
C26 C31 1.381(8) . ?
C26 C27 1.392(8) . ?
C27 C28 1.398(8) . ?
C27 H27 0.9500 . ?
C28 C29 1.391(9) . ?
C28 H28 0.9500 . ?
C29 C30 1.370(9) . ?
C29 H29 0.9500 . ?
C30 C31 1.390(8) . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
C32 N2 1.284(7) . ?
C32 C33 1.471(8) . ?
C32 H32 0.9500 . ?
C33 C38 1.385(9) . ?
C33 C34 1.400(9) . ?
C34 C35 1.378(9) . ?
C34 H34 0.9500 . ?
C35 C36 1.388(10) . ?
C35 H35 0.9500 . ?
C36 C37 1.401(9) . ?
C36 H36 0.9500 . ?
C37 C38 1.378(9) . ?
C37 H37 0.9500 . ?
C38 H38 0.9500 . ?
C39 N3 1.232(8) . ?
C39 C40 1.478(9) . ?
C39 H39 0.9500 . ?
C40 C45 1.375(11) . ?
C40 C41 1.402(10) . ?
C41 C42 1.369(10) . ?
C41 H41 0.9500 . ?
C42 C43 1.377(11) . ?
C42 H42 0.9500 . ?
C43 C44 1.365(12) . ?
C43 H43 0.9500 . ?
C44 C45 1.396(10) . ?
C44 H44 0.9500 . ?
C45 H45 0.9500 . ?
C46 C51 1.390(8) . ?
C46 C47 1.383(7) . ?
C46 C52 1.497(8) . ?
C47 C48 1.393(8) . ?
C47 H47 0.9500 . ?
C48 C49 1.411(8) . ?
C48 C58 1.478(7) . ?
C49 C50 1.410(7) . ?
C49 H49 0.9500 . ?
C50 C51 1.380(8) . ?
C50 C64 1.469(8) . ?
C51 H51 0.9500 . ?
C52 C53 1.388(8) . ?
C52 C57 1.389(8) . ?
C53 C54 1.390(7) . ?
C53 H53 0.9500 . ?
C54 C55 1.379(8) . ?
C54 H54 0.9500 . ?
C55 C56 1.389(8) . ?
C55 N4 1.397(7) . ?
C56 C57 1.398(7) . ?
C56 H56 0.9500 . ?
C57 H57 0.9500 . ?
C58 C59 1.394(8) . ?
C58 C63 1.393(8) . ?
C59 C60 1.393(8) . ?
C59 H59 0.9500 . ?
C60 C61 1.369(8) . ?
C60 H60 0.9500 . ?
C61 C62 1.394(8) . ?
C61 N5 1.430(7) . ?
C62 C63 1.393(8) . ?
C62 H62 0.9500 . ?
C63 H63 0.9500 . ?
C64 C65 1.389(8) . ?
C64 C69 1.421(8) . ?
C65 C66 1.385(8) . ?
C65 H65 0.9500 . ?
C66 C67 1.409(8) . ?
C66 H66 0.9500 . ?
C67 C68 1.374(8) . ?
C67 N6 1.418(7) . ?
C68 C69 1.376(8) . ?
C68 H68 0.9500 . ?
C69 H69 0.9500 . ?
C70 N4 1.298(7) . ?
C70 C71 1.458(8) . ?
C70 H70 0.9500 . ?
C71 C76 1.377(9) . ?
C71 C72 1.396(9) . ?
C72 C73 1.376(9) . ?
C72 H72 0.9500 . ?
C73 C74 1.393(9) . ?
C73 H73 0.9500 . ?
C74 C75 1.385(9) . ?
C74 H74 0.9500 . ?
C75 C76 1.371(9) . ?
C75 H75 0.9500 . ?
C76 H76 0.9500 . ?
C77 N5 1.274(8) . ?
C77 C78 1.458(8) . ?
C77 H77 0.9500 . ?
C78 C79 1.370(8) . ?
C78 C83 1.390(9) . ?
C79 C80 1.386(8) . ?
C79 H79 0.9500 . ?
C80 C81 1.375(9) . ?
C80 H80 0.9500 . ?
C81 C82 1.365(10) . ?
C81 H81 0.9500 . ?
C82 C83 1.390(9) . ?
C82 H82 0.9500 . ?
C83 H83 0.9500 . ?
C84 N6 1.266(7) . ?
C84 C85 1.484(8) . ?
C84 H84 0.9500 . ?
C85 C86 1.390(9) . ?
C85 C90 1.388(9) . ?
C86 C87 1.371(9) . ?
C86 H86 0.9500 . ?
C87 C88 1.337(10) . ?
C87 H87 0.9500 . ?
C88 C89 1.374(11) . ?
C88 H88 0.9500 . ?
C89 C90 1.380(10) . ?
C89 H89 0.9500 . ?
C90 H90 0.9500 . ?
C91 C92 1.289(15) . ?
C91 H91A 0.9800 . ?
C91 H91B 0.9800 . ?
C91 H91C 0.9800 . ?
C92 O1 1.387(14) . ?
C92 H92A 0.9900 . ?
C92 H92B 0.9900 . ?
C93 O1 1.264(13) . ?
C93 C94 1.380(14) . ?
C93 H93A 0.9900 . ?
C93 H93B 0.9900 . ?
C94 H94A 0.9800 . ?
C94 H94B 0.9800 . ?
C94 H94C 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
C2 C1 C6 118.4(5) . . ?
C2 C1 C7 123.1(5) . . ?
C6 C1 C7 118.4(5) . . ?
C3 C2 C1 121.9(5) . . ?
C3 C2 H2 119.0 . . ?
C1 C2 H2 119.0 . . ?
C2 C3 C4 118.8(5) . . ?
C2 C3 C13 121.8(5) . . ?
C4 C3 C13 119.2(5) . . ?
C5 C4 C3 121.7(5) . . ?
C5 C4 H4 119.1 . . ?
C3 C4 H4 119.1 . . ?
C4 C5 C6 117.9(5) . . ?
C4 C5 C19 122.6(5) . . ?
C6 C5 C19 119.5(5) . . ?
C1 C6 C5 121.1(5) . . ?
C1 C6 H6 119.5 . . ?
C5 C6 H6 119.5 . . ?
C8 C7 C12 117.7(5) . . ?
C8 C7 C1 120.8(5) . . ?
C12 C7 C1 121.4(5) . . ?
C9 C8 C7 121.8(5) . . ?
C9 C8 H8 119.1 . . ?
C7 C8 H8 119.1 . . ?
C8 C9 C10 120.1(5) . . ?
C8 C9 H9 119.9 . . ?
C10 C9 H9 119.9 . . ?
C9 C10 C11 119.0(5) . . ?
C9 C10 N1 115.9(5) . . ?
C11 C10 N1 124.8(5) . . ?
C12 C11 C10 120.1(6) . . ?
C12 C11 H11 119.9 . . ?
C10 C11 H11 119.9 . . ?
C11 C12 C7 121.1(5) . . ?
C11 C12 H12 119.4 . . ?
C7 C12 H12 119.4 . . ?
C14 C13 C18 117.9(5) . . ?
C14 C13 C3 121.4(5) . . ?
C18 C13 C3 120.7(5) . . ?
C13 C14 C15 121.5(5) . . ?
C13 C14 H14 119.3 . . ?
C15 C14 H14 119.3 . . ?
C16 C15 C14 119.9(5) . . ?
C16 C15 H15 120.1 . . ?
C14 C15 H15 120.1 . . ?
C15 C16 C17 119.3(5) . . ?
C15 C16 N2 124.2(5) . . ?
C17 C16 N2 116.4(5) . . ?
C18 C17 C16 120.2(5) . . ?
C18 C17 H17 119.9 . . ?
C16 C17 H17 119.9 . . ?
C17 C18 C13 120.8(5) . . ?
C17 C18 H18 119.6 . . ?
C13 C18 H18 119.6 . . ?
C20 C19 C24 116.8(5) . . ?
C20 C19 C5 122.6(5) . . ?
C24 C19 C5 120.6(5) . . ?
C21 C20 C19 121.0(5) . . ?
C21 C20 H20 119.5 . . ?
C19 C20 H20 119.5 . . ?
C20 C21 C22 121.6(5) . . ?
C20 C21 H21 119.2 . . ?
C22 C21 H21 119.2 . . ?
C23 C22 C21 118.0(5) . . ?
C23 C22 N3 125.4(6) . . ?
C21 C22 N3 116.6(5) . . ?
C22 C23 C24 121.2(5) . . ?
C22 C23 H23 119.4 . . ?
C24 C23 H23 119.4 . . ?
C23 C24 C19 121.2(5) . . ?
C23 C24 H24 119.4 . . ?
C19 C24 H24 119.4 . . ?
N1 C25 C26 122.0(5) . . ?
N1 C25 H25 119.0 . . ?
C26 C25 H25 119.0 . . ?
C31 C26 C27 118.9(5) . . ?
C31 C26 C25 119.8(5) . . ?
C27 C26 C25 121.3(5) . . ?
C26 C27 C28 120.3(6) . . ?
C26 C27 H27 119.9 . . ?
C28 C27 H27 119.9 . . ?
C29 C28 C27 119.3(5) . . ?
C29 C28 H28 120.3 . . ?
C27 C28 H28 120.3 . . ?
C30 C29 C28 120.8(6) . . ?
C30 C29 H29 119.6 . . ?
C28 C29 H29 119.6 . . ?
C29 C30 C31 119.4(6) . . ?
C29 C30 H30 120.3 . . ?
C31 C30 H30 120.3 . . ?
C26 C31 C30 121.3(5) . . ?
C26 C31 H31 119.3 . . ?
C30 C31 H31 119.3 . . ?
N2 C32 C33 123.4(5) . . ?
N2 C32 H32 118.3 . . ?
C33 C32 H32 118.3 . . ?
C38 C33 C34 120.5(6) . . ?
C38 C33 C32 118.2(6) . . ?
C34 C33 C32 121.2(6) . . ?
C35 C34 C33 117.8(7) . . ?
C35 C34 H34 121.1 . . ?
C33 C34 H34 121.1 . . ?
C34 C35 C36 122.4(6) . . ?
C34 C35 H35 118.8 . . ?
C36 C35 H35 118.8 . . ?
C35 C36 C37 119.1(6) . . ?
C35 C36 H36 120.5 . . ?
C37 C36 H36 120.5 . . ?
C38 C37 C36 119.1(6) . . ?
C38 C37 H37 120.5 . . ?
C36 C37 H37 120.5 . . ?
C37 C38 C33 121.2(6) . . ?
C37 C38 H38 119.4 . . ?
C33 C38 H38 119.4 . . ?
N3 C39 C40 122.3(7) . . ?
N3 C39 H39 118.8 . . ?
C40 C39 H39 118.8 . . ?
C45 C40 C41 119.6(6) . . ?
C45 C40 C39 120.3(7) . . ?
C41 C40 C39 119.9(7) . . ?
C42 C41 C40 120.5(7) . . ?
C42 C41 H41 119.8 . . ?
C40 C41 H41 119.8 . . ?
C41 C42 C43 119.5(8) . . ?
C41 C42 H42 120.2 . . ?
C43 C42 H42 120.2 . . ?
C44 C43 C42 120.6(7) . . ?
C44 C43 H43 119.7 . . ?
C42 C43 H43 119.7 . . ?
C43 C44 C45 120.5(8) . . ?
C43 C44 H44 119.7 . . ?
C45 C44 H44 119.7 . . ?
C40 C45 C44 119.1(8) . . ?
C40 C45 H45 120.4 . . ?
C44 C45 H45 120.4 . . ?
C51 C46 C47 118.4(5) . . ?
C51 C46 C52 120.4(5) . . ?
C47 C46 C52 121.3(5) . . ?
C48 C47 C46 121.9(5) . . ?
C48 C47 H47 119.0 . . ?
C46 C47 H47 119.0 . . ?
C47 C48 C49 118.1(5) . . ?
C47 C48 C58 121.5(5) . . ?
C49 C48 C58 120.4(5) . . ?
C50 C49 C48 121.1(5) . . ?
C50 C49 H49 119.4 . . ?
C48 C49 H49 119.4 . . ?
C51 C50 C49 117.7(5) . . ?
C51 C50 C64 121.5(5) . . ?
C49 C50 C64 120.8(5) . . ?
C50 C51 C46 122.8(5) . . ?
C50 C51 H51 118.6 . . ?
C46 C51 H51 118.6 . . ?
C53 C52 C57 118.7(5) . . ?
C53 C52 C46 120.5(5) . . ?
C57 C52 C46 120.8(5) . . ?
C52 C53 C54 120.8(5) . . ?
C52 C53 H53 119.6 . . ?
C54 C53 H53 119.6 . . ?
C55 C54 C53 120.9(5) . . ?
C55 C54 H54 119.5 . . ?
C53 C54 H54 119.5 . . ?
C54 C55 C56 118.4(5) . . ?
C54 C55 N4 123.4(5) . . ?
C56 C55 N4 118.2(5) . . ?
C55 C56 C57 121.2(5) . . ?
C55 C56 H56 119.4 . . ?
C57 C56 H56 119.4 . . ?
C52 C57 C56 120.0(5) . . ?
C52 C57 H57 120.0 . . ?
C56 C57 H57 120.0 . . ?
C59 C58 C63 117.5(5) . . ?
C59 C58 C48 120.5(5) . . ?
C63 C58 C48 122.0(5) . . ?
C60 C59 C58 121.4(5) . . ?
C60 C59 H59 119.3 . . ?
C58 C59 H59 119.3 . . ?
C61 C60 C59 119.9(5) . . ?
C61 C60 H60 120.1 . . ?
C59 C60 H60 120.1 . . ?
C60 C61 C62 120.2(5) . . ?
C60 C61 N5 116.3(5) . . ?
C62 C61 N5 123.2(5) . . ?
C63 C62 C61 119.3(5) . . ?
C63 C62 H62 120.4 . . ?
C61 C62 H62 120.4 . . ?
C62 C63 C58 121.4(5) . . ?
C62 C63 H63 119.3 . . ?
C58 C63 H63 119.3 . . ?
C65 C64 C69 116.8(5) . . ?
C65 C64 C50 124.0(5) . . ?
C69 C64 C50 119.2(5) . . ?
C66 C65 C64 122.6(5) . . ?
C66 C65 H65 118.7 . . ?
C64 C65 H65 118.7 . . ?
C65 C66 C67 119.1(5) . . ?
C65 C66 H66 120.4 . . ?
C67 C66 H66 120.4 . . ?
C68 C67 C66 119.3(5) . . ?
C68 C67 N6 118.1(5) . . ?
C66 C67 N6 122.1(5) . . ?
C67 C68 C69 121.2(5) . . ?
C67 C68 H68 119.4 . . ?
C69 C68 H68 119.4 . . ?
C68 C69 C64 120.9(5) . . ?
C68 C69 H69 119.5 . . ?
C64 C69 H69 119.5 . . ?
N4 C70 C71 122.0(5) . . ?
N4 C70 H70 119.0 . . ?
C71 C70 H70 119.0 . . ?
C76 C71 C72 119.4(5) . . ?
C76 C71 C70 121.7(6) . . ?
C72 C71 C70 118.8(5) . . ?
C73 C72 C71 120.5(6) . . ?
C73 C72 H72 119.7 . . ?
C71 C72 H72 119.7 . . ?
C72 C73 C74 119.8(6) . . ?
C72 C73 H73 120.1 . . ?
C74 C73 H73 120.1 . . ?
C75 C74 C73 118.9(6) . . ?
C75 C74 H74 120.5 . . ?
C73 C74 H74 120.5 . . ?
C74 C75 C76 121.4(6) . . ?
C74 C75 H75 119.3 . . ?
C76 C75 H75 119.3 . . ?
C71 C76 C75 119.9(6) . . ?
C71 C76 H76 120.1 . . ?
C75 C76 H76 120.1 . . ?
N5 C77 C78 123.7(6) . . ?
N5 C77 H77 118.2 . . ?
C78 C77 H77 118.2 . . ?
C79 C78 C83 119.0(5) . . ?
C79 C78 C77 121.8(6) . . ?
C83 C78 C77 119.1(6) . . ?
C78 C79 C80 120.6(6) . . ?
C78 C79 H79 119.7 . . ?
C80 C79 H79 119.7 . . ?
C81 C80 C79 119.6(6) . . ?
C81 C80 H80 120.2 . . ?
C79 C80 H80 120.2 . . ?
C82 C81 C80 121.2(6) . . ?
C82 C81 H81 119.4 . . ?
C80 C81 H81 119.4 . . ?
C81 C82 C83 118.9(7) . . ?
C81 C82 H82 120.5 . . ?
C83 C82 H82 120.5 . . ?
C82 C83 C78 120.8(6) . . ?
C82 C83 H83 119.6 . . ?
C78 C83 H83 119.6 . . ?
N6 C84 C85 120.3(5) . . ?
N6 C84 H84 119.8 . . ?
C85 C84 H84 119.8 . . ?
C86 C85 C90 119.0(6) . . ?
C86 C85 C84 119.4(6) . . ?
C90 C85 C84 121.5(6) . . ?
C87 C86 C85 120.7(6) . . ?
C87 C86 H86 119.7 . . ?
C85 C86 H86 119.7 . . ?
C88 C87 C86 120.5(7) . . ?
C88 C87 H87 119.7 . . ?
C86 C87 H87 119.7 . . ?
C87 C88 C89 119.8(6) . . ?
C87 C88 H88 120.1 . . ?
C89 C88 H88 120.1 . . ?
C90 C89 C88 121.6(7) . . ?
C90 C89 H89 119.2 . . ?
C88 C89 H89 119.2 . . ?
C89 C90 C85 118.3(7) . . ?
C89 C90 H90 120.8 . . ?
C85 C90 H90 120.8 . . ?
C92 C91 H91A 109.5 . . ?
C92 C91 H91B 109.5 . . ?
H91A C91 H91B 109.5 . . ?
C92 C91 H91C 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
C91 C92 O1 125.9(13) . . ?
C91 C92 H92A 105.8 . . ?
O1 C92 H92A 105.8 . . ?
C91 C92 H92B 105.8 . . ?
O1 C92 H92B 105.8 . . ?
H92A C92 H92B 106.2 . . ?
O1 C93 C94 125.7(12) . . ?
O1 C93 H93A 105.9 . . ?
C94 C93 H93A 105.9 . . ?
O1 C93 H93B 105.9 . . ?
C94 C93 H93B 105.9 . . ?
H93A C93 H93B 106.2 . . ?
C93 C94 H94A 109.5 . . ?
C93 C94 H94B 109.5 . . ?
H94A C94 H94B 109.5 . . ?
C93 C94 H94C 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?
C25 N1 C10 120.7(5) . . ?
C32 N2 C16 116.4(5) . . ?
C39 N3 C22 121.3(6) . . ?
C70 N4 C55 118.9(5) . . ?
C77 N5 C61 118.8(5) . . ?
C84 N6 C67 121.1(5) . . ?
C93 O1 C92 129.4(10) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C1 C2 C3 -1.1(8) . . . . ?
C7 C1 C2 C3 175.6(5) . . . . ?
C1 C2 C3 C4 -2.9(8) . . . . ?
C1 C2 C3 C13 -178.2(5) . . . . ?
C2 C3 C4 C5 3.9(8) . . . . ?
C13 C3 C4 C5 179.4(5) . . . . ?
C3 C4 C5 C6 -1.0(8) . . . . ?
C3 C4 C5 C19 -179.2(5) . . . . ?
C2 C1 C6 C5 4.1(8) . . . . ?
C7 C1 C6 C5 -172.7(5) . . . . ?
C4 C5 C6 C1 -3.1(8) . . . . ?
C19 C5 C6 C1 175.2(5) . . . . ?
C2 C1 C7 C8 -146.3(5) . . . . ?
C6 C1 C7 C8 30.3(8) . . . . ?
C2 C1 C7 C12 32.3(8) . . . . ?
C6 C1 C7 C12 -151.1(5) . . . . ?
C12 C7 C8 C9 0.1(8) . . . . ?
C1 C7 C8 C9 178.7(5) . . . . ?
C7 C8 C9 C10 1.4(9) . . . . ?
C8 C9 C10 C11 -2.6(8) . . . . ?
C8 C9 C10 N1 -176.5(5) . . . . ?
C9 C10 C11 C12 2.3(8) . . . . ?
N1 C10 C11 C12 175.6(5) . . . . ?
C10 C11 C12 C7 -0.7(8) . . . . ?
C8 C7 C12 C11 -0.5(8) . . . . ?
C1 C7 C12 C11 -179.0(5) . . . . ?
C2 C3 C13 C14 29.8(8) . . . . ?
C4 C3 C13 C14 -145.5(6) . . . . ?
C2 C3 C13 C18 -151.3(5) . . . . ?
C4 C3 C13 C18 33.4(8) . . . . ?
C18 C13 C14 C15 -3.1(8) . . . . ?
C3 C13 C14 C15 175.8(5) . . . . ?
C13 C14 C15 C16 -2.4(9) . . . . ?
C14 C15 C16 C17 7.5(9) . . . . ?
C14 C15 C16 N2 -173.0(5) . . . . ?
C15 C16 C17 C18 -7.2(9) . . . . ?
N2 C16 C17 C18 173.3(5) . . . . ?
C16 C17 C18 C13 1.6(8) . . . . ?
C14 C13 C18 C17 3.5(8) . . . . ?
C3 C13 C18 C17 -175.5(5) . . . . ?
C4 C5 C19 C20 -34.3(8) . . . . ?
C6 C5 C19 C20 147.5(6) . . . . ?
C4 C5 C19 C24 143.5(6) . . . . ?
C6 C5 C19 C24 -34.7(8) . . . . ?
C24 C19 C20 C21 1.9(8) . . . . ?
C5 C19 C20 C21 179.8(5) . . . . ?
C19 C20 C21 C22 -0.5(9) . . . . ?
C20 C21 C22 C23 0.6(8) . . . . ?
C20 C21 C22 N3 179.9(5) . . . . ?
C21 C22 C23 C24 -2.2(9) . . . . ?
N3 C22 C23 C24 178.5(6) . . . . ?
C22 C23 C24 C19 3.8(9) . . . . ?
C20 C19 C24 C23 -3.5(9) . . . . ?
C5 C19 C24 C23 178.5(6) . . . . ?
N1 C25 C26 C31 170.0(5) . . . . ?
N1 C25 C26 C27 -7.6(9) . . . . ?
C31 C26 C27 C28 2.6(10) . . . . ?
C25 C26 C27 C28 -179.7(6) . . . . ?
C26 C27 C28 C29 -1.7(11) . . . . ?
C27 C28 C29 C30 0.9(11) . . . . ?
C28 C29 C30 C31 -1.0(10) . . . . ?
C27 C26 C31 C30 -2.8(9) . . . . ?
C25 C26 C31 C30 179.5(5) . . . . ?
C29 C30 C31 C26 2.0(9) . . . . ?
N2 C32 C33 C38 -177.4(6) . . . . ?
N2 C32 C33 C34 -1.6(9) . . . . ?
C38 C33 C34 C35 -0.9(9) . . . . ?
C32 C33 C34 C35 -176.7(6) . . . . ?
C33 C34 C35 C36 0.0(11) . . . . ?
C34 C35 C36 C37 0.2(11) . . . . ?
C35 C36 C37 C38 0.6(11) . . . . ?
C36 C37 C38 C33 -1.6(11) . . . . ?
C34 C33 C38 C37 1.8(10) . . . . ?
C32 C33 C38 C37 177.6(6) . . . . ?
N3 C39 C40 C45 -176.0(7) . . . . ?
N3 C39 C40 C41 -0.2(11) . . . . ?
C45 C40 C41 C42 -0.5(11) . . . . ?
C39 C40 C41 C42 -176.3(6) . . . . ?
C40 C41 C42 C43 0.5(10) . . . . ?
C41 C42 C43 C44 -2.0(11) . . . . ?
C42 C43 C44 C45 3.4(12) . . . . ?
C41 C40 C45 C44 1.8(12) . . . . ?
C39 C40 C45 C44 177.6(7) . . . . ?
C43 C44 C45 C40 -3.3(13) . . . . ?
C51 C46 C47 C48 -0.3(8) . . . . ?
C52 C46 C47 C48 179.5(5) . . . . ?
C46 C47 C48 C49 -1.0(8) . . . . ?
C46 C47 C48 C58 -179.4(5) . . . . ?
C47 C48 C49 C50 -0.3(8) . . . . ?
C58 C48 C49 C50 178.0(5) . . . . ?
C48 C49 C50 C51 3.0(8) . . . . ?
C48 C49 C50 C64 -175.0(5) . . . . ?
C49 C50 C51 C46 -4.5(8) . . . . ?
C64 C50 C51 C46 173.5(5) . . . . ?
C47 C46 C51 C50 3.2(8) . . . . ?
C52 C46 C51 C50 -176.7(5) . . . . ?
C51 C46 C52 C53 -28.5(8) . . . . ?
C47 C46 C52 C53 151.7(5) . . . . ?
C51 C46 C52 C57 150.8(5) . . . . ?
C47 C46 C52 C57 -29.0(8) . . . . ?
C57 C52 C53 C54 0.6(8) . . . . ?
C46 C52 C53 C54 179.9(5) . . . . ?
C52 C53 C54 C55 0.4(8) . . . . ?
C53 C54 C55 C56 -0.7(8) . . . . ?
C53 C54 C55 N4 177.4(5) . . . . ?
C54 C55 C56 C57 -0.1(8) . . . . ?
N4 C55 C56 C57 -178.3(5) . . . . ?
C53 C52 C57 C56 -1.4(8) . . . . ?
C46 C52 C57 C56 179.3(5) . . . . ?
C55 C56 C57 C52 1.2(8) . . . . ?
C47 C48 C58 C59 -32.9(8) . . . . ?
C49 C48 C58 C59 148.8(5) . . . . ?
C47 C48 C58 C63 145.6(6) . . . . ?
C49 C48 C58 C63 -32.8(8) . . . . ?
C63 C58 C59 C60 -3.6(8) . . . . ?
C48 C58 C59 C60 174.9(5) . . . . ?
C58 C59 C60 C61 -1.8(9) . . . . ?
C59 C60 C61 C62 4.8(9) . . . . ?
C59 C60 C61 N5 -169.7(5) . . . . ?
C60 C61 C62 C63 -2.3(8) . . . . ?
N5 C61 C62 C63 171.8(5) . . . . ?
C61 C62 C63 C58 -3.3(8) . . . . ?
C59 C58 C63 C62 6.2(8) . . . . ?
C48 C58 C63 C62 -172.3(5) . . . . ?
C51 C50 C64 C65 149.2(6) . . . . ?
C49 C50 C64 C65 -32.9(8) . . . . ?
C51 C50 C64 C69 -30.1(8) . . . . ?
C49 C50 C64 C69 147.8(5) . . . . ?
C69 C64 C65 C66 -0.5(8) . . . . ?
C50 C64 C65 C66 -179.8(5) . . . . ?
C64 C65 C66 C67 0.2(9) . . . . ?
C65 C66 C67 C68 2.0(8) . . . . ?
C65 C66 C67 N6 173.7(5) . . . . ?
C66 C67 C68 C69 -4.0(9) . . . . ?
N6 C67 C68 C69 -176.0(6) . . . . ?
C67 C68 C69 C64 3.8(9) . . . . ?
C65 C64 C69 C68 -1.5(8) . . . . ?
C50 C64 C69 C68 177.9(5) . . . . ?
N4 C70 C71 C76 8.6(9) . . . . ?
N4 C70 C71 C72 -173.3(6) . . . . ?
C76 C71 C72 C73 2.4(10) . . . . ?
C70 C71 C72 C73 -175.8(6) . . . . ?
C71 C72 C73 C74 -1.4(10) . . . . ?
C72 C73 C74 C75 0.8(9) . . . . ?
C73 C74 C75 C76 -1.1(9) . . . . ?
C72 C71 C76 C75 -2.6(9) . . . . ?
C70 C71 C76 C75 175.5(6) . . . . ?
C74 C75 C76 C71 2.0(9) . . . . ?
N5 C77 C78 C79 3.4(9) . . . . ?
N5 C77 C78 C83 179.8(6) . . . . ?
C83 C78 C79 C80 -0.5(9) . . . . ?
C77 C78 C79 C80 175.9(6) . . . . ?
C78 C79 C80 C81 2.1(9) . . . . ?
C79 C80 C81 C82 -2.7(10) . . . . ?
C80 C81 C82 C83 1.6(11) . . . . ?
C81 C82 C83 C78 0.1(12) . . . . ?
C79 C78 C83 C82 -0.6(10) . . . . ?
C77 C78 C83 C82 -177.1(7) . . . . ?
N6 C84 C85 C86 178.5(6) . . . . ?
N6 C84 C85 C90 1.1(10) . . . . ?
C90 C85 C86 C87 -0.4(10) . . . . ?
C84 C85 C86 C87 -177.9(6) . . . . ?
C85 C86 C87 C88 -0.6(10) . . . . ?
C86 C87 C88 C89 1.7(13) . . . . ?
C87 C88 C89 C90 -1.8(16) . . . . ?
C88 C89 C90 C85 0.9(16) . . . . ?
C86 C85 C90 C89 0.2(13) . . . . ?
C84 C85 C90 C89 177.7(8) . . . . ?
C26 C25 N1 C10 -177.6(5) . . . . ?
C9 C10 N1 C25 -155.7(5) . . . . ?
C11 C10 N1 C25 30.7(8) . . . . ?
C33 C32 N2 C16 174.1(5) . . . . ?
C15 C16 N2 C32 40.6(8) . . . . ?
C17 C16 N2 C32 -139.9(6) . . . . ?
C40 C39 N3 C22 175.8(6) . . . . ?
C23 C22 N3 C39 7.1(10) . . . . ?
C21 C22 N3 C39 -172.1(6) . . . . ?
C71 C70 N4 C55 -176.0(5) . . . . ?
C54 C55 N4 C70 39.5(8) . . . . ?
C56 C55 N4 C70 -142.4(6) . . . . ?
C78 C77 N5 C61 -174.2(5) . . . . ?
C60 C61 N5 C77 140.2(6) . . . . ?
C62 C61 N5 C77 -34.2(8) . . . . ?
C85 C84 N6 C67 -174.1(5) . . . . ?
C68 C67 N6 C84 -152.4(6) . . . . ?
C66 C67 N6 C84 35.8(9) . . . . ?
C94 C93 O1 C92 -173.8(16) . . . . ?
C91 C92 O1 C93 -174.0(18) . . . . ?

_diffrn_measured_fraction_theta_max 0.967
_diffrn_reflns_theta_full        59.99
_diffrn_measured_fraction_theta_full 0.967
_refine_diff_density_max         0.304
_refine_diff_density_min         -0.280
_refine_diff_density_rms         0.052
####################################################################### 
# 
# 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_iPrTAPB-NPh2
_database_code_depnum_ccdc_archive 'CCDC 1052834'
_audit_update_record             
;
2015-03-09 deposited with the CCDC.
2015-06-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C81 H81 N3'
_chemical_formula_sum            'C81 H81 N3'
_chemical_formula_weight         1096.49

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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_space_group_name_Hall  '-P 2yn'

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

_cell_length_a                   9.392(4)
_cell_length_b                   25.613(13)
_cell_length_c                   32.908(16)
_cell_angle_alpha                90.00
_cell_angle_beta                 97.3580(10)
_cell_angle_gamma                90.00
_cell_volume                     7851(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    8653
_cell_measurement_theta_min      2.3
_cell_measurement_theta_max      25.3

_exptl_crystal_description       block
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    0.928
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2352
_exptl_absorpt_coefficient_mu    0.053
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.9895
_exptl_absorpt_correction_T_max  0.9895
_exptl_absorpt_process_details   'NUMABS (Rigaku, 1999)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Rigaku Saturn724+'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            58370
_diffrn_reflns_av_R_equivalents  0.0694
_diffrn_reflns_av_sigmaI/netI    0.0639
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_theta_min         2.50
_diffrn_reflns_theta_max         25.00
_reflns_number_total             13785
_reflns_number_gt                9850
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear-SM Expert 2.0 r4 (Rigaku, 2009)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 r4'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 r4'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_molecular_graphics    'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_publication_material  'CrystalStructure 4.0'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1083P)²+2.7280P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         13785
_refine_ls_number_parameters     767
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1200
_refine_ls_R_factor_gt           0.0890
_refine_ls_wR_factor_ref         0.2476
_refine_ls_wR_factor_gt          0.2247
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_restrained_S_all      1.080
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 1.3506(3) -0.13200(9) 0.80340(8) 0.0464(6) Uani 1 1 d . . .
N2 N 1.1624(3) 0.32162(9) 0.92858(7) 0.0457(6) Uani 1 1 d . . .
N3 N 0.3169(3) 0.11888(10) 0.65847(7) 0.0474(6) Uani 1 1 d . . .
C1 C 1.0100(3) 0.05124(11) 0.81443(8) 0.0397(7) Uani 1 1 d . . .
C2 C 1.0470(3) 0.09417(11) 0.83993(9) 0.0422(7) Uani 1 1 d . . .
H2 H 1.1299 0.0922 0.8597 0.051 Uiso 1 1 calc R . .
C3 C 0.9655(3) 0.13966(11) 0.83698(9) 0.0409(7) Uani 1 1 d . . .
C4 C 0.8426(3) 0.14177(11) 0.80842(9) 0.0408(7) Uani 1 1 d . . .
H4 H 0.7855 0.1725 0.8066 0.049 Uiso 1 1 calc R . .
C5 C 0.8006(3) 0.09940(11) 0.78215(8) 0.0381(6) Uani 1 1 d . . .
C6 C 0.8867(3) 0.05531(11) 0.78601(9) 0.0405(7) Uani 1 1 d . . .
H6 H 0.8606 0.0265 0.7685 0.049 Uiso 1 1 calc R . .
C7 C 1.1003(3) 0.00317(11) 0.81486(9) 0.0416(7) Uani 1 1 d . . .
C8 C 1.0369(3) -0.04475(12) 0.80422(9) 0.0458(7) Uani 1 1 d . . .
H8 H 0.9352 -0.0465 0.7989 0.055 Uiso 1 1 calc R . .
C9 C 1.1163(3) -0.09071(11) 0.80096(9) 0.0446(7) Uani 1 1 d . . .
C10 C 1.2656(3) -0.08732(11) 0.81003(9) 0.0433(7) Uani 1 1 d . . .
C11 C 1.3345(3) -0.03920(11) 0.82062(9) 0.0456(7) Uani 1 1 d . . .
C12 C 1.2491(3) 0.00502(12) 0.82292(9) 0.0475(8) Uani 1 1 d . . .
H12 H 1.2942 0.0375 0.8302 0.057 Uiso 1 1 calc R . .
C13 C 1.0434(3) -0.13968(12) 0.78366(11) 0.0523(8) Uani 1 1 d . . .
H13 H 1.1061 -0.1698 0.7935 0.063 Uiso 1 1 calc R . .
C14 C 0.8966(4) -0.14928(16) 0.79703(16) 0.0843(13) Uani 1 1 d . . .
H14A H 0.8565 -0.1818 0.7848 0.126 Uiso 1 1 calc R . .
H14B H 0.8325 -0.1202 0.7880 0.126 Uiso 1 1 calc R . .
H14C H 0.9061 -0.1520 0.8270 0.126 Uiso 1 1 calc R . .
C15 C 1.0313(5) -0.13910(15) 0.73652(12) 0.0769(12) Uani 1 1 d . . .
H15A H 0.9841 -0.1712 0.7256 0.115 Uiso 1 1 calc R . .
H15B H 1.1275 -0.1369 0.7281 0.115 Uiso 1 1 calc R . .
H15C H 0.9745 -0.1088 0.7259 0.115 Uiso 1 1 calc R . .
C16 C 1.4986(3) -0.03569(13) 0.82507(12) 0.0575(9) Uani 1 1 d . . .
H16 H 1.5383 -0.0680 0.8394 0.069 Uiso 1 1 calc R . .
C17 C 1.5501(4) -0.03423(16) 0.78249(13) 0.0735(11) Uani 1 1 d . . .
H17A H 1.5105 -0.0642 0.7663 0.110 Uiso 1 1 calc R . .
H17B H 1.6552 -0.0357 0.7856 0.110 Uiso 1 1 calc R . .
H17C H 1.5173 -0.0018 0.7684 0.110 Uiso 1 1 calc R . .
C18 C 1.5601(4) 0.01147(16) 0.85019(14) 0.0772(12) Uani 1 1 d . . .
H18A H 1.6650 0.0114 0.8518 0.116 Uiso 1 1 calc R . .
H18B H 1.5325 0.0094 0.8779 0.116 Uiso 1 1 calc R . .
H18C H 1.5220 0.0437 0.8370 0.116 Uiso 1 1 calc R . .
C19 C 1.3858(3) -0.16533(11) 0.83182(9) 0.0436(7) Uani 1 1 d . . .
C20 C 1.4700(3) -0.21263(11) 0.82214(9) 0.0441(7) Uani 1 1 d . . .
C21 C 1.4703(4) -0.25779(13) 0.84562(11) 0.0545(8) Uani 1 1 d . . .
H21 H 1.4226 -0.2579 0.8694 0.065 Uiso 1 1 calc R . .
C22 C 1.5392(4) -0.30261(13) 0.83487(11) 0.0595(9) Uani 1 1 d . . .
H22 H 1.5365 -0.3334 0.8509 0.071 Uiso 1 1 calc R . .
C23 C 1.6113(4) -0.30260(13) 0.80110(11) 0.0572(9) Uani 1 1 d . . .
H23 H 1.6587 -0.3332 0.7936 0.069 Uiso 1 1 calc R . .
C24 C 1.6141(4) -0.25741(13) 0.77803(10) 0.0533(8) Uani 1 1 d . . .
H24 H 1.6658 -0.2572 0.7550 0.064 Uiso 1 1 calc R . .
C25 C 1.5439(3) -0.21297(13) 0.78774(9) 0.0507(8) Uani 1 1 d . . .
H25 H 1.5454 -0.1826 0.7712 0.061 Uiso 1 1 calc R . .
C26 C 1.3485(4) -0.16019(12) 0.87493(9) 0.0477(8) Uani 1 1 d . . .
C27 C 1.4491(5) -0.14153(16) 0.90535(12) 0.0766(12) Uani 1 1 d . . .
H27 H 1.5417 -0.1314 0.8996 0.092 Uiso 1 1 calc R . .
C28 C 1.4117(7) -0.13762(19) 0.94572(13) 0.0984(16) Uani 1 1 d . . .
H28 H 1.4789 -0.1235 0.9669 0.118 Uiso 1 1 calc R . .
C29 C 1.2801(6) -0.15401(19) 0.95458(14) 0.0885(14) Uani 1 1 d . . .
H29 H 1.2566 -0.1513 0.9817 0.106 Uiso 1 1 calc R . .
C30 C 1.1830(5) -0.17423(18) 0.92414(12) 0.0802(12) Uani 1 1 d . . .
H30 H 1.0931 -0.1868 0.9303 0.096 Uiso 1 1 calc R . .
C31 C 1.2159(4) -0.17631(16) 0.88432(12) 0.0674(10) Uani 1 1 d . . .
H31 H 1.1463 -0.1890 0.8631 0.081 Uiso 1 1 calc R . .
C32 C 1.0135(3) 0.18688(11) 0.86176(9) 0.0426(7) Uani 1 1 d . . .
C33 C 1.0866(3) 0.18362(11) 0.90141(9) 0.0453(7) Uani 1 1 d . . .
H33 H 1.1052 0.1501 0.9132 0.054 Uiso 1 1 calc R . .
C34 C 1.1330(3) 0.22708(12) 0.92415(9) 0.0465(7) Uani 1 1 d . . .
C35 C 1.1036(3) 0.27654(11) 0.90713(9) 0.0437(7) Uani 1 1 d . . .
C36 C 1.0307(3) 0.28257(11) 0.86763(9) 0.0444(7) Uani 1 1 d . . .
C37 C 0.9879(3) 0.23697(11) 0.84582(9) 0.0454(7) Uani 1 1 d . . .
H37 H 0.9389 0.2404 0.8188 0.054 Uiso 1 1 calc R . .
C38 C 1.2229(4) 0.22088(13) 0.96597(10) 0.0585(9) Uani 1 1 d . . .
H38 H 1.2240 0.2554 0.9803 0.070 Uiso 1 1 calc R . .
C39 C 1.1605(5) 0.18054(16) 0.99304(11) 0.0805(12) Uani 1 1 d . . .
H39A H 1.2219 0.1781 1.0194 0.121 Uiso 1 1 calc R . .
H39B H 1.1559 0.1464 0.9794 0.121 Uiso 1 1 calc R . .
H39C H 1.0637 0.1913 0.9977 0.121 Uiso 1 1 calc R . .
C40 C 1.3783(4) 0.20721(17) 0.96050(14) 0.0847(13) Uani 1 1 d . . .
H40A H 1.4351 0.2033 0.9874 0.127 Uiso 1 1 calc R . .
H40B H 1.4191 0.2352 0.9453 0.127 Uiso 1 1 calc R . .
H40C H 1.3799 0.1744 0.9453 0.127 Uiso 1 1 calc R . .
C41 C 1.0056(4) 0.33561(12) 0.84675(10) 0.0561(9) Uani 1 1 d . . .
H41 H 1.0151 0.3627 0.8688 0.067 Uiso 1 1 calc R . .
C42 C 1.1250(5) 0.34601(16) 0.81967(12) 0.0795(12) Uani 1 1 d . . .
H42A H 1.1094 0.3802 0.8064 0.119 Uiso 1 1 calc R . .
H42B H 1.1229 0.3188 0.7987 0.119 Uiso 1 1 calc R . .
H42C H 1.2186 0.3457 0.8367 0.119 Uiso 1 1 calc R . .
C43 C 0.8564(4) 0.34128(14) 0.82310(12) 0.0727(11) Uani 1 1 d . . .
H43A H 0.8467 0.3759 0.8104 0.109 Uiso 1 1 calc R . .
H43B H 0.7842 0.3371 0.8419 0.109 Uiso 1 1 calc R . .
H43C H 0.8420 0.3145 0.8017 0.109 Uiso 1 1 calc R . .
C44 C 1.0830(3) 0.35622(11) 0.94301(8) 0.0438(7) Uani 1 1 d . . .
C45 C 1.1547(3) 0.40621(11) 0.95767(9) 0.0441(7) Uani 1 1 d . . .
C46 C 1.2706(3) 0.42500(12) 0.93881(10) 0.0499(8) Uani 1 1 d . . .
H46 H 1.3028 0.4058 0.9171 0.060 Uiso 1 1 calc R . .
C47 C 1.3384(4) 0.47125(12) 0.95160(10) 0.0559(8) Uani 1 1 d . . .
H47 H 1.4158 0.4837 0.9383 0.067 Uiso 1 1 calc R . .
C48 C 1.2941(4) 0.49944(13) 0.98373(11) 0.0583(9) Uani 1 1 d . . .
H48 H 1.3406 0.5312 0.9925 0.070 Uiso 1 1 calc R . .
C49 C 1.1820(4) 0.48102(12) 1.00277(10) 0.0525(8) Uani 1 1 d . . .
H49 H 1.1526 0.5001 1.0250 0.063 Uiso 1 1 calc R . .
C50 C 1.1107(3) 0.43498(12) 0.99012(9) 0.0464(7) Uani 1 1 d . . .
H50 H 1.0327 0.4231 1.0034 0.056 Uiso 1 1 calc R . .
C51 C 0.9253(3) 0.35063(12) 0.94490(9) 0.0464(7) Uani 1 1 d . . .
C52 C 0.8315(4) 0.39124(13) 0.93021(10) 0.0528(8) Uani 1 1 d . . .
H52 H 0.8693 0.4227 0.9207 0.063 Uiso 1 1 calc R . .
C53 C 0.6853(4) 0.38563(15) 0.92946(12) 0.0639(10) Uani 1 1 d . . .
H53 H 0.6223 0.4128 0.9188 0.077 Uiso 1 1 calc R . .
C54 C 0.6304(4) 0.34003(16) 0.94440(12) 0.0659(10) Uani 1 1 d . . .
H54 H 0.5297 0.3363 0.9442 0.079 Uiso 1 1 calc R . .
C55 C 0.7208(4) 0.30043(15) 0.95939(12) 0.0644(9) Uani 1 1 d . . .
H55 H 0.6825 0.2696 0.9699 0.077 Uiso 1 1 calc R . .
C56 C 0.8675(4) 0.30524(12) 0.95932(10) 0.0502(8) Uani 1 1 d . . .
H56 H 0.9292 0.2774 0.9692 0.060 Uiso 1 1 calc R . .
C57 C 0.6734(3) 0.10361(11) 0.75040(9) 0.0391(6) Uani 1 1 d . . .
C58 C 0.5541(3) 0.13353(11) 0.75616(9) 0.0427(7) Uani 1 1 d . . .
H58 H 0.5533 0.1507 0.7817 0.051 Uiso 1 1 calc R . .
C59 C 0.4370(3) 0.13962(11) 0.72674(9) 0.0418(7) Uani 1 1 d . . .
C60 C 0.4409(3) 0.11510(11) 0.68849(9) 0.0431(7) Uani 1 1 d . A .
C61 C 0.5563(3) 0.08186(11) 0.68153(9) 0.0437(7) Uani 1 1 d . . .
C62 C 0.6702(3) 0.07712(11) 0.71285(8) 0.0413(7) Uani 1 1 d . A .
H62 H 0.7487 0.0552 0.7087 0.050 Uiso 1 1 calc R . .
C63 C 0.3093(3) 0.17208(13) 0.73500(10) 0.0515(8) Uani 1 1 d . . .
H63 H 0.2440 0.1754 0.7086 0.062 Uiso 1 1 calc R . .
C64 C 0.2259(5) 0.14633(18) 0.76550(17) 0.0983(16) Uani 1 1 d . . .
H64A H 0.1445 0.1685 0.7701 0.147 Uiso 1 1 calc R . .
H64B H 0.2884 0.1413 0.7914 0.147 Uiso 1 1 calc R . .
H64C H 0.1905 0.1124 0.7549 0.147 Uiso 1 1 calc R . .
C65 C 0.3532(5) 0.22695(15) 0.74941(17) 0.0903(14) Uani 1 1 d . . .
H65A H 0.2678 0.2467 0.7544 0.135 Uiso 1 1 calc R . .
H65B H 0.4001 0.2446 0.7283 0.135 Uiso 1 1 calc R . .
H65C H 0.4200 0.2249 0.7748 0.135 Uiso 1 1 calc R . .
C66A C 0.568(6) 0.055(2) 0.6382(14) 0.046(3) Uani 0.358(13) 1 d P A 1
H66A H 0.5072 0.0779 0.6187 0.056 Uiso 0.358(13) 1 calc PR A 1
C67A C 0.709(3) 0.0639(12) 0.6275(9) 0.104(3) Uani 0.358(13) 1 d P A 1
H67A H 0.7396 0.0994 0.6355 0.156 Uiso 0.358(13) 1 calc PR A 1
H67B H 0.7079 0.0598 0.5978 0.156 Uiso 0.358(13) 1 calc PR A 1
H67C H 0.7765 0.0387 0.6418 0.156 Uiso 0.358(13) 1 calc PR A 1
C68A C 0.469(2) 0.0035(7) 0.6391(5) 0.070(2) Uani 0.358(13) 1 d P A 1
H68A H 0.3984 0.0090 0.6582 0.105 Uiso 0.358(13) 1 calc PR A 1
H68B H 0.5291 -0.0267 0.6480 0.105 Uiso 0.358(13) 1 calc PR A 1
H68C H 0.4186 -0.0030 0.6116 0.105 Uiso 0.358(13) 1 calc PR A 1
C66B C 0.550(3) 0.0487(10) 0.6445(7) 0.046(3) Uani 0.642(13) 1 d P A 2
H66B H 0.4703 0.0617 0.6239 0.056 Uiso 0.642(13) 1 calc PR A 2
C67B C 0.6855(14) 0.0459(6) 0.6247(4) 0.104(3) Uani 0.642(13) 1 d P A 2
H67D H 0.6666 0.0269 0.5987 0.156 Uiso 0.642(13) 1 calc PR A 2
H67E H 0.7600 0.0277 0.6429 0.156 Uiso 0.642(13) 1 calc PR A 2
H67F H 0.7182 0.0814 0.6194 0.156 Uiso 0.642(13) 1 calc PR A 2
C68B C 0.5229(12) -0.0086(3) 0.6531(3) 0.070(2) Uani 0.642(13) 1 d P A 2
H68D H 0.5168 -0.0284 0.6274 0.105 Uiso 0.642(13) 1 calc PR A 2
H68E H 0.4326 -0.0122 0.6648 0.105 Uiso 0.642(13) 1 calc PR A 2
H68F H 0.6020 -0.0222 0.6725 0.105 Uiso 0.642(13) 1 calc PR A 2
C69 C 0.3177(3) 0.14365(12) 0.62459(9) 0.0455(7) Uani 1 1 d . . .
C70 C 0.4394(3) 0.17419(13) 0.61180(9) 0.0493(8) Uani 1 1 d . . .
C71 C 0.5177(4) 0.21012(13) 0.63772(10) 0.0532(8) Uani 1 1 d . . .
H71 H 0.4933 0.2157 0.6645 0.064 Uiso 1 1 calc R . .
C72 C 0.6311(4) 0.23785(14) 0.62469(11) 0.0619(9) Uani 1 1 d . . .
H72 H 0.6829 0.2623 0.6426 0.074 Uiso 1 1 calc R . .
C73 C 0.6686(4) 0.22996(16) 0.58597(12) 0.0682(10) Uani 1 1 d . . .
H73 H 0.7461 0.2487 0.5770 0.082 Uiso 1 1 calc R . .
C74 C 0.5905(4) 0.19405(15) 0.56029(11) 0.0628(9) Uani 1 1 d . . .
H74 H 0.6171 0.1877 0.5338 0.075 Uiso 1 1 calc R . .
C75 C 0.4764(3) 0.16774(14) 0.57238(10) 0.0548(8) Uani 1 1 d . . .
H75 H 0.4218 0.1448 0.5538 0.066 Uiso 1 1 calc R . .
C76 C 0.1819(3) 0.14094(13) 0.59493(9) 0.0484(8) Uani 1 1 d . . .
C77 C 0.1429(4) 0.18168(14) 0.56796(10) 0.0538(8) Uani 1 1 d . . .
H77 H 0.2035 0.2113 0.5674 0.065 Uiso 1 1 calc R . .
C78 C 0.0146(4) 0.17890(17) 0.54169(11) 0.0668(10) Uani 1 1 d . . .
H78 H -0.0152 0.2074 0.5241 0.080 Uiso 1 1 calc R . .
C79 C -0.0699(4) 0.13417(17) 0.54126(11) 0.0672(10) Uani 1 1 d . . .
H79 H -0.1566 0.1319 0.5230 0.081 Uiso 1 1 calc R . .
C80 C -0.0286(4) 0.09349(15) 0.56699(11) 0.0617(9) Uani 1 1 d . . .
H80 H -0.0856 0.0628 0.5662 0.074 Uiso 1 1 calc R . .
C81 C 0.0950(3) 0.09710(14) 0.59394(10) 0.0548(8) Uani 1 1 d . . .
H81 H 0.1215 0.0691 0.6123 0.066 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
N1 C19 1.278(4) . ?
N1 C10 1.428(4) . ?
N2 C44 1.288(4) . ?
N2 C35 1.427(4) . ?
N3 C69 1.284(4) . ?
N3 C60 1.431(4) . ?
C1 C6 1.397(4) . ?
C1 C2 1.400(4) . ?
C1 C7 1.494(4) . ?
C2 C3 1.391(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.393(4) . ?
C3 C32 1.496(4) . ?
C4 C5 1.412(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.385(4) . ?
C5 C57 1.487(4) . ?
C6 H6 0.9500 . ?
C7 C8 1.389(4) . ?
C7 C12 1.390(4) . ?
C8 C9 1.405(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.398(4) . ?
C9 C13 1.505(4) . ?
C10 C11 1.415(4) . ?
C11 C12 1.396(4) . ?
C11 C16 1.532(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.520(5) . ?
C13 C15 1.541(5) . ?
C13 H13 1.0000 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C18 1.534(5) . ?
C16 C17 1.540(5) . ?
C16 H16 1.0000 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C20 1.503(4) . ?
C19 C26 1.510(4) . ?
C20 C21 1.391(4) . ?
C20 C25 1.401(4) . ?
C21 C22 1.386(5) . ?
C21 H21 0.9500 . ?
C22 C23 1.373(5) . ?
C22 H22 0.9500 . ?
C23 C24 1.386(5) . ?
C23 H23 0.9500 . ?
C24 C25 1.374(4) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C26 C27 1.371(5) . ?
C26 C31 1.384(5) . ?
C27 C28 1.420(6) . ?
C27 H27 0.9500 . ?
C28 C29 1.371(7) . ?
C28 H28 0.9500 . ?
C29 C30 1.367(6) . ?
C29 H29 0.9500 . ?
C30 C31 1.385(5) . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
C32 C37 1.395(4) . ?
C32 C33 1.397(4) . ?
C33 C34 1.380(4) . ?
C33 H33 0.9500 . ?
C34 C35 1.399(4) . ?
C34 C38 1.528(4) . ?
C35 C36 1.398(4) . ?
C36 C37 1.403(4) . ?
C36 C41 1.527(4) . ?
C37 H37 0.9500 . ?
C38 C39 1.529(5) . ?
C38 C40 1.533(6) . ?
C38 H38 1.0000 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 C43 1.521(5) . ?
C41 C42 1.542(5) . ?
C41 H41 1.0000 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 C51 1.497(4) . ?
C44 C45 1.498(4) . ?
C45 C50 1.402(4) . ?
C45 C46 1.405(4) . ?
C46 C47 1.385(4) . ?
C46 H46 0.9500 . ?
C47 C48 1.388(5) . ?
C47 H47 0.9500 . ?
C48 C49 1.376(5) . ?
C48 H48 0.9500 . ?
C49 C50 1.393(4) . ?
C49 H49 0.9500 . ?
C50 H50 0.9500 . ?
C51 C56 1.392(4) . ?
C51 C52 1.408(4) . ?
C52 C53 1.377(5) . ?
C52 H52 0.9500 . ?
C53 C54 1.392(5) . ?
C53 H53 0.9500 . ?
C54 C55 1.373(5) . ?
C54 H54 0.9500 . ?
C55 C56 1.383(5) . ?
C55 H55 0.9500 . ?
C56 H56 0.9500 . ?
C57 C58 1.391(4) . ?
C57 C62 1.407(4) . ?
C58 C59 1.378(4) . ?
C58 H58 0.9500 . ?
C59 C60 1.411(4) . ?
C59 C63 1.512(4) . ?
C60 C61 1.419(4) . ?
C61 C62 1.393(4) . ?
C61 C66B 1.48(3) . ?
C61 C66A 1.60(5) . ?
C62 H62 0.9500 . ?
C63 C64 1.502(5) . ?
C63 C65 1.523(5) . ?
C63 H63 1.0000 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66A C67A 1.43(5) . ?
C66A C68A 1.61(5) . ?
C66A H66A 1.0000 . ?
C67A H67A 0.9800 . ?
C67A H67B 0.9800 . ?
C67A H67C 0.9800 . ?
C68A H68A 0.9800 . ?
C68A H68B 0.9800 . ?
C68A H68C 0.9800 . ?
C66B C67B 1.51(2) . ?
C66B C68B 1.52(2) . ?
C66B H66B 1.0000 . ?
C67B H67D 0.9800 . ?
C67B H67E 0.9800 . ?
C67B H67F 0.9800 . ?
C68B H68D 0.9800 . ?
C68B H68E 0.9800 . ?
C68B H68F 0.9800 . ?
C69 C70 1.490(4) . ?
C69 C76 1.505(4) . ?
C70 C75 1.395(4) . ?
C70 C71 1.398(4) . ?
C71 C72 1.393(5) . ?
C71 H71 0.9500 . ?
C72 C73 1.379(5) . ?
C72 H72 0.9500 . ?
C73 C74 1.392(5) . ?
C73 H73 0.9500 . ?
C74 C75 1.368(5) . ?
C74 H74 0.9500 . ?
C75 H75 0.9500 . ?
C76 C81 1.386(4) . ?
C76 C77 1.388(5) . ?
C77 C78 1.392(5) . ?
C77 H77 0.9500 . ?
C78 C79 1.393(5) . ?
C78 H78 0.9500 . ?
C79 C80 1.367(5) . ?
C79 H79 0.9500 . ?
C80 C81 1.371(5) . ?
C80 H80 0.9500 . ?
C81 H81 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
C19 N1 C10 121.4(3) . . ?
C44 N2 C35 122.2(3) . . ?
C69 N3 C60 122.6(3) . . ?
C6 C1 C2 117.6(3) . . ?
C6 C1 C7 119.3(3) . . ?
C2 C1 C7 123.0(3) . . ?
C3 C2 C1 121.6(3) . . ?
C3 C2 H2 119.2 . . ?
C1 C2 H2 119.2 . . ?
C2 C3 C4 118.7(3) . . ?
C2 C3 C32 121.0(3) . . ?
C4 C3 C32 120.2(3) . . ?
C3 C4 C5 121.7(3) . . ?
C3 C4 H4 119.1 . . ?
C5 C4 H4 119.1 . . ?
C6 C5 C4 117.2(3) . . ?
C6 C5 C57 122.0(2) . . ?
C4 C5 C57 120.7(2) . . ?
C5 C6 C1 123.1(3) . . ?
C5 C6 H6 118.4 . . ?
C1 C6 H6 118.4 . . ?
C8 C7 C12 117.8(3) . . ?
C8 C7 C1 120.1(3) . . ?
C12 C7 C1 122.0(3) . . ?
C7 C8 C9 123.0(3) . . ?
C7 C8 H8 118.5 . . ?
C9 C8 H8 118.5 . . ?
C10 C9 C8 117.3(3) . . ?
C10 C9 C13 121.8(3) . . ?
C8 C9 C13 120.4(3) . . ?
C9 C10 C11 121.4(3) . . ?
C9 C10 N1 118.9(3) . . ?
C11 C10 N1 119.2(3) . . ?
C12 C11 C10 118.2(3) . . ?
C12 C11 C16 121.7(3) . . ?
C10 C11 C16 119.8(3) . . ?
C7 C12 C11 122.2(3) . . ?
C7 C12 H12 118.9 . . ?
C11 C12 H12 118.9 . . ?
C9 C13 C14 114.3(3) . . ?
C9 C13 C15 110.1(3) . . ?
C14 C13 C15 109.9(3) . . ?
C9 C13 H13 107.4 . . ?
C14 C13 H13 107.4 . . ?
C15 C13 H13 107.4 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C11 C16 C18 113.7(3) . . ?
C11 C16 C17 110.1(3) . . ?
C18 C16 C17 109.3(3) . . ?
C11 C16 H16 107.8 . . ?
C18 C16 H16 107.8 . . ?
C17 C16 H16 107.8 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N1 C19 C20 118.5(3) . . ?
N1 C19 C26 124.0(3) . . ?
C20 C19 C26 117.5(2) . . ?
C21 C20 C25 118.5(3) . . ?
C21 C20 C19 121.1(3) . . ?
C25 C20 C19 120.3(3) . . ?
C22 C21 C20 121.0(3) . . ?
C22 C21 H21 119.5 . . ?
C20 C21 H21 119.5 . . ?
C23 C22 C21 120.1(3) . . ?
C23 C22 H22 120.0 . . ?
C21 C22 H22 120.0 . . ?
C22 C23 C24 119.3(3) . . ?
C22 C23 H23 120.3 . . ?
C24 C23 H23 120.3 . . ?
C25 C24 C23 121.4(3) . . ?
C25 C24 H24 119.3 . . ?
C23 C24 H24 119.3 . . ?
C24 C25 C20 119.7(3) . . ?
C24 C25 H25 120.2 . . ?
C20 C25 H25 120.2 . . ?
C27 C26 C31 119.8(3) . . ?
C27 C26 C19 119.7(3) . . ?
C31 C26 C19 120.5(3) . . ?
C26 C27 C28 118.5(4) . . ?
C26 C27 H27 120.7 . . ?
C28 C27 H27 120.7 . . ?
C29 C28 C27 121.0(4) . . ?
C29 C28 H28 119.5 . . ?
C27 C28 H28 119.5 . . ?
C30 C29 C28 119.7(4) . . ?
C30 C29 H29 120.2 . . ?
C28 C29 H29 120.2 . . ?
C29 C30 C31 119.9(4) . . ?
C29 C30 H30 120.0 . . ?
C31 C30 H30 120.0 . . ?
C30 C31 C26 121.0(4) . . ?
C30 C31 H31 119.5 . . ?
C26 C31 H31 119.5 . . ?
C37 C32 C33 116.5(3) . . ?
C37 C32 C3 120.9(3) . . ?
C33 C32 C3 122.6(3) . . ?
C34 C33 C32 122.8(3) . . ?
C34 C33 H33 118.6 . . ?
C32 C33 H33 118.6 . . ?
C33 C34 C35 118.7(3) . . ?
C33 C34 C38 120.3(3) . . ?
C35 C34 C38 120.9(3) . . ?
C36 C35 C34 121.4(3) . . ?
C36 C35 N2 118.9(3) . . ?
C34 C35 N2 119.4(3) . . ?
C35 C36 C37 117.3(3) . . ?
C35 C36 C41 123.1(3) . . ?
C37 C36 C41 119.5(3) . . ?
C32 C37 C36 123.3(3) . . ?
C32 C37 H37 118.4 . . ?
C36 C37 H37 118.4 . . ?
C34 C38 C39 112.7(3) . . ?
C34 C38 C40 110.0(3) . . ?
C39 C38 C40 110.8(3) . . ?
C34 C38 H38 107.7 . . ?
C39 C38 H38 107.7 . . ?
C40 C38 H38 107.7 . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C38 C40 H40A 109.5 . . ?
C38 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C38 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C43 C41 C36 113.2(3) . . ?
C43 C41 C42 112.2(3) . . ?
C36 C41 C42 109.4(3) . . ?
C43 C41 H41 107.2 . . ?
C36 C41 H41 107.2 . . ?
C42 C41 H41 107.2 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
N2 C44 C51 124.9(3) . . ?
N2 C44 C45 116.7(3) . . ?
C51 C44 C45 118.4(3) . . ?
C50 C45 C46 118.5(3) . . ?
C50 C45 C44 122.0(3) . . ?
C46 C45 C44 119.5(3) . . ?
C47 C46 C45 120.7(3) . . ?
C47 C46 H46 119.6 . . ?
C45 C46 H46 119.6 . . ?
C46 C47 C48 120.3(4) . . ?
C46 C47 H47 119.8 . . ?
C48 C47 H47 119.8 . . ?
C49 C48 C47 119.4(3) . . ?
C49 C48 H48 120.3 . . ?
C47 C48 H48 120.3 . . ?
C48 C49 C50 121.4(3) . . ?
C48 C49 H49 119.3 . . ?
C50 C49 H49 119.3 . . ?
C49 C50 C45 119.7(3) . . ?
C49 C50 H50 120.2 . . ?
C45 C50 H50 120.2 . . ?
C56 C51 C52 118.6(3) . . ?
C56 C51 C44 121.7(3) . . ?
C52 C51 C44 119.6(3) . . ?
C53 C52 C51 120.5(3) . . ?
C53 C52 H52 119.7 . . ?
C51 C52 H52 119.7 . . ?
C52 C53 C54 119.6(3) . . ?
C52 C53 H53 120.2 . . ?
C54 C53 H53 120.2 . . ?
C55 C54 C53 120.4(3) . . ?
C55 C54 H54 119.8 . . ?
C53 C54 H54 119.8 . . ?
C54 C55 C56 120.2(3) . . ?
C54 C55 H55 119.9 . . ?
C56 C55 H55 119.9 . . ?
C55 C56 C51 120.5(3) . . ?
C55 C56 H56 119.8 . . ?
C51 C56 H56 119.8 . . ?
C58 C57 C62 117.3(3) . . ?
C58 C57 C5 122.2(3) . . ?
C62 C57 C5 120.5(3) . . ?
C59 C58 C57 123.5(3) . . ?
C59 C58 H58 118.3 . . ?
C57 C58 H58 118.3 . . ?
C58 C59 C60 117.8(3) . . ?
C58 C59 C63 121.1(3) . . ?
C60 C59 C63 121.1(3) . . ?
C59 C60 C61 121.2(3) . . ?
C59 C60 N3 118.3(3) . . ?
C61 C60 N3 120.0(3) . . ?
C62 C61 C60 117.6(3) . . ?
C62 C61 C66B 120.4(12) . . ?
C60 C61 C66B 121.7(12) . . ?
C62 C61 C66A 119(2) . . ?
C60 C61 C66A 123(2) . . ?
C66B C61 C66A 11(2) . . ?
C61 C62 C57 122.4(3) . . ?
C61 C62 H62 118.8 . . ?
C57 C62 H62 118.8 . . ?
C64 C63 C59 111.8(3) . . ?
C64 C63 C65 109.9(4) . . ?
C59 C63 C65 112.0(3) . . ?
C64 C63 H63 107.6 . . ?
C59 C63 H63 107.6 . . ?
C65 C63 H63 107.6 . . ?
C63 C64 H64A 109.5 . . ?
C63 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C63 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C63 C65 H65A 109.5 . . ?
C63 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
C63 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C67A C66A C61 108(3) . . ?
C67A C66A C68A 134(4) . . ?
C61 C66A C68A 103(2) . . ?
C67A C66A H66A 102.3 . . ?
C61 C66A H66A 102.3 . . ?
C68A C66A H66A 102.3 . . ?
C66A C67A H67A 109.5 . . ?
C66A C67A H67B 109.5 . . ?
H67A C67A H67B 109.5 . . ?
C66A C67A H67C 109.5 . . ?
H67A C67A H67C 109.5 . . ?
H67B C67A H67C 109.5 . . ?
C66A C68A H68A 109.5 . . ?
C66A C68A H68B 109.5 . . ?
H68A C68A H68B 109.5 . . ?
C66A C68A H68C 109.5 . . ?
H68A C68A H68C 109.5 . . ?
H68B C68A H68C 109.5 . . ?
C61 C66B C67B 115.9(17) . . ?
C61 C66B C68B 113.1(12) . . ?
C67B C66B C68B 101.7(19) . . ?
C61 C66B H66B 108.6 . . ?
C67B C66B H66B 108.6 . . ?
C68B C66B H66B 108.6 . . ?
C66B C67B H67D 109.5 . . ?
C66B C67B H67E 109.5 . . ?
H67D C67B H67E 109.5 . . ?
C66B C67B H67F 109.5 . . ?
H67D C67B H67F 109.5 . . ?
H67E C67B H67F 109.5 . . ?
C66B C68B H68D 109.5 . . ?
C66B C68B H68E 109.5 . . ?
H68D C68B H68E 109.5 . . ?
C66B C68B H68F 109.5 . . ?
H68D C68B H68F 109.5 . . ?
H68E C68B H68F 109.5 . . ?
N3 C69 C70 126.5(3) . . ?
N3 C69 C76 116.2(3) . . ?
C70 C69 C76 117.3(3) . . ?
C75 C70 C71 118.1(3) . . ?
C75 C70 C69 119.5(3) . . ?
C71 C70 C69 122.4(3) . . ?
C72 C71 C70 120.7(3) . . ?
C72 C71 H71 119.6 . . ?
C70 C71 H71 119.6 . . ?
C73 C72 C71 120.4(4) . . ?
C73 C72 H72 119.8 . . ?
C71 C72 H72 119.8 . . ?
C72 C73 C74 118.7(3) . . ?
C72 C73 H73 120.6 . . ?
C74 C73 H73 120.6 . . ?
C75 C74 C73 121.3(4) . . ?
C75 C74 H74 119.3 . . ?
C73 C74 H74 119.3 . . ?
C74 C75 C70 120.7(3) . . ?
C74 C75 H75 119.7 . . ?
C70 C75 H75 119.7 . . ?
C81 C76 C77 119.2(3) . . ?
C81 C76 C69 120.0(3) . . ?
C77 C76 C69 120.8(3) . . ?
C76 C77 C78 119.7(3) . . ?
C76 C77 H77 120.2 . . ?
C78 C77 H77 120.2 . . ?
C77 C78 C79 119.7(4) . . ?
C77 C78 H78 120.2 . . ?
C79 C78 H78 120.2 . . ?
C80 C79 C78 120.3(3) . . ?
C80 C79 H79 119.8 . . ?
C78 C79 H79 119.8 . . ?
C79 C80 C81 119.9(4) . . ?
C79 C80 H80 120.0 . . ?
C81 C80 H80 120.0 . . ?
C80 C81 C76 121.1(3) . . ?
C80 C81 H81 119.4 . . ?
C76 C81 H81 119.4 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C1 C2 C3 -0.7(4) . . . . ?
C7 C1 C2 C3 175.8(3) . . . . ?
C1 C2 C3 C4 1.3(4) . . . . ?
C1 C2 C3 C32 -174.4(3) . . . . ?
C2 C3 C4 C5 -1.1(4) . . . . ?
C32 C3 C4 C5 174.7(3) . . . . ?
C3 C4 C5 C6 0.2(4) . . . . ?
C3 C4 C5 C57 -176.7(3) . . . . ?
C4 C5 C6 C1 0.4(4) . . . . ?
C57 C5 C6 C1 177.3(3) . . . . ?
C2 C1 C6 C5 -0.2(4) . . . . ?
C7 C1 C6 C5 -176.8(3) . . . . ?
C6 C1 C7 C8 -32.0(4) . . . . ?
C2 C1 C7 C8 151.5(3) . . . . ?
C6 C1 C7 C12 143.4(3) . . . . ?
C2 C1 C7 C12 -33.1(4) . . . . ?
C12 C7 C8 C9 -0.6(4) . . . . ?
C1 C7 C8 C9 175.0(3) . . . . ?
C7 C8 C9 C10 1.7(4) . . . . ?
C7 C8 C9 C13 -171.4(3) . . . . ?
C8 C9 C10 C11 -2.3(4) . . . . ?
C13 C9 C10 C11 170.7(3) . . . . ?
C8 C9 C10 N1 -174.2(3) . . . . ?
C13 C9 C10 N1 -1.2(4) . . . . ?
C19 N1 C10 C9 -91.7(4) . . . . ?
C19 N1 C10 C11 96.2(4) . . . . ?
C9 C10 C11 C12 1.7(5) . . . . ?
N1 C10 C11 C12 173.7(3) . . . . ?
C9 C10 C11 C16 -172.3(3) . . . . ?
N1 C10 C11 C16 -0.4(4) . . . . ?
C8 C7 C12 C11 0.0(5) . . . . ?
C1 C7 C12 C11 -175.5(3) . . . . ?
C10 C11 C12 C7 -0.6(5) . . . . ?
C16 C11 C12 C7 173.4(3) . . . . ?
C10 C9 C13 C14 147.5(3) . . . . ?
C8 C9 C13 C14 -39.7(4) . . . . ?
C10 C9 C13 C15 -88.2(4) . . . . ?
C8 C9 C13 C15 84.5(4) . . . . ?
C12 C11 C16 C18 26.0(5) . . . . ?
C10 C11 C16 C18 -160.2(3) . . . . ?
C12 C11 C16 C17 -97.1(4) . . . . ?
C10 C11 C16 C17 76.7(4) . . . . ?
C10 N1 C19 C20 177.4(3) . . . . ?
C10 N1 C19 C26 -2.9(5) . . . . ?
N1 C19 C20 C21 -157.9(3) . . . . ?
C26 C19 C20 C21 22.3(4) . . . . ?
N1 C19 C20 C25 18.6(4) . . . . ?
C26 C19 C20 C25 -161.2(3) . . . . ?
C25 C20 C21 C22 -1.4(5) . . . . ?
C19 C20 C21 C22 175.1(3) . . . . ?
C20 C21 C22 C23 1.4(5) . . . . ?
C21 C22 C23 C24 -0.1(5) . . . . ?
C22 C23 C24 C25 -1.4(5) . . . . ?
C23 C24 C25 C20 1.4(5) . . . . ?
C21 C20 C25 C24 0.0(5) . . . . ?
C19 C20 C25 C24 -176.6(3) . . . . ?
N1 C19 C26 C27 -99.1(4) . . . . ?
C20 C19 C26 C27 80.7(4) . . . . ?
N1 C19 C26 C31 83.8(4) . . . . ?
C20 C19 C26 C31 -96.4(4) . . . . ?
C31 C26 C27 C28 -2.2(6) . . . . ?
C19 C26 C27 C28 -179.3(4) . . . . ?
C26 C27 C28 C29 2.5(7) . . . . ?
C27 C28 C29 C30 -0.3(7) . . . . ?
C28 C29 C30 C31 -2.3(7) . . . . ?
C29 C30 C31 C26 2.7(6) . . . . ?
C27 C26 C31 C30 -0.4(6) . . . . ?
C19 C26 C31 C30 176.7(3) . . . . ?
C2 C3 C32 C37 144.5(3) . . . . ?
C4 C3 C32 C37 -31.1(4) . . . . ?
C2 C3 C32 C33 -34.8(4) . . . . ?
C4 C3 C32 C33 149.5(3) . . . . ?
C37 C32 C33 C34 -0.4(5) . . . . ?
C3 C32 C33 C34 179.0(3) . . . . ?
C32 C33 C34 C35 1.2(5) . . . . ?
C32 C33 C34 C38 -175.1(3) . . . . ?
C33 C34 C35 C36 -1.1(5) . . . . ?
C38 C34 C35 C36 175.1(3) . . . . ?
C33 C34 C35 N2 -174.1(3) . . . . ?
C38 C34 C35 N2 2.1(5) . . . . ?
C44 N2 C35 C36 72.1(4) . . . . ?
C44 N2 C35 C34 -114.8(3) . . . . ?
C34 C35 C36 C37 0.3(5) . . . . ?
N2 C35 C36 C37 173.3(3) . . . . ?
C34 C35 C36 C41 -175.6(3) . . . . ?
N2 C35 C36 C41 -2.5(5) . . . . ?
C33 C32 C37 C36 -0.4(5) . . . . ?
C3 C32 C37 C36 -179.8(3) . . . . ?
C35 C36 C37 C32 0.5(5) . . . . ?
C41 C36 C37 C32 176.5(3) . . . . ?
C33 C34 C38 C39 -47.1(5) . . . . ?
C35 C34 C38 C39 136.7(3) . . . . ?
C33 C34 C38 C40 77.1(4) . . . . ?
C35 C34 C38 C40 -99.1(4) . . . . ?
C35 C36 C41 C43 -138.9(3) . . . . ?
C37 C36 C41 C43 45.3(4) . . . . ?
C35 C36 C41 C42 95.1(4) . . . . ?
C37 C36 C41 C42 -80.7(4) . . . . ?
C35 N2 C44 C51 9.3(4) . . . . ?
C35 N2 C44 C45 -168.7(3) . . . . ?
N2 C44 C45 C50 -148.4(3) . . . . ?
C51 C44 C45 C50 33.4(4) . . . . ?
N2 C44 C45 C46 31.0(4) . . . . ?
C51 C44 C45 C46 -147.2(3) . . . . ?
C50 C45 C46 C47 -0.9(4) . . . . ?
C44 C45 C46 C47 179.6(3) . . . . ?
C45 C46 C47 C48 0.9(5) . . . . ?
C46 C47 C48 C49 0.0(5) . . . . ?
C47 C48 C49 C50 -0.9(5) . . . . ?
C48 C49 C50 C45 0.9(5) . . . . ?
C46 C45 C50 C49 0.0(4) . . . . ?
C44 C45 C50 C49 179.5(3) . . . . ?
N2 C44 C51 C56 46.5(4) . . . . ?
C45 C44 C51 C56 -135.5(3) . . . . ?
N2 C44 C51 C52 -130.8(3) . . . . ?
C45 C44 C51 C52 47.2(4) . . . . ?
C56 C51 C52 C53 -1.2(5) . . . . ?
C44 C51 C52 C53 176.2(3) . . . . ?
C51 C52 C53 C54 1.8(5) . . . . ?
C52 C53 C54 C55 -0.8(6) . . . . ?
C53 C54 C55 C56 -0.8(6) . . . . ?
C54 C55 C56 C51 1.4(5) . . . . ?
C52 C51 C56 C55 -0.4(5) . . . . ?
C44 C51 C56 C55 -177.7(3) . . . . ?
C6 C5 C57 C58 150.6(3) . . . . ?
C4 C5 C57 C58 -32.6(4) . . . . ?
C6 C5 C57 C62 -29.6(4) . . . . ?
C4 C5 C57 C62 147.2(3) . . . . ?
C62 C57 C58 C59 -2.1(4) . . . . ?
C5 C57 C58 C59 177.6(3) . . . . ?
C57 C58 C59 C60 -1.6(4) . . . . ?
C57 C58 C59 C63 179.1(3) . . . . ?
C58 C59 C60 C61 4.9(4) . . . . ?
C63 C59 C60 C61 -175.8(3) . . . . ?
C58 C59 C60 N3 176.8(3) . . . . ?
C63 C59 C60 N3 -4.0(4) . . . . ?
C69 N3 C60 C59 114.1(3) . . . . ?
C69 N3 C60 C61 -73.9(4) . . . . ?
C59 C60 C61 C62 -4.3(4) . . . . ?
N3 C60 C61 C62 -176.0(3) . . . . ?
C59 C60 C61 C66B 169.0(8) . . . . ?
N3 C60 C61 C66B -2.8(9) . . . . ?
C59 C60 C61 C66A -177.9(17) . . . . ?
N3 C60 C61 C66A 10.3(17) . . . . ?
C60 C61 C62 C57 0.4(4) . . . . ?
C66B C61 C62 C57 -173.0(8) . . . . ?
C66A C61 C62 C57 174.3(16) . . . . ?
C58 C57 C62 C61 2.8(4) . . . . ?
C5 C57 C62 C61 -177.0(3) . . . . ?
C58 C59 C63 C64 -69.9(4) . . . . ?
C60 C59 C63 C64 110.9(4) . . . . ?
C58 C59 C63 C65 54.0(4) . . . . ?
C60 C59 C63 C65 -125.2(3) . . . . ?
C62 C61 C66A C67A -43(4) . . . . ?
C60 C61 C66A C67A 130(3) . . . . ?
C66B C61 C66A C67A -143(20) . . . . ?
C62 C61 C66A C68A 103(3) . . . . ?
C60 C61 C66A C68A -83(3) . . . . ?
C66B C61 C66A C68A 3(14) . . . . ?
C62 C61 C66B C67B -48(2) . . . . ?
C60 C61 C66B C67B 138.7(16) . . . . ?
C66A C61 C66B C67B 38(16) . . . . ?
C62 C61 C66B C68B 68.6(19) . . . . ?
C60 C61 C66B C68B -104.4(18) . . . . ?
C66A C61 C66B C68B 155(19) . . . . ?
C60 N3 C69 C70 -3.6(5) . . . . ?
C60 N3 C69 C76 175.9(3) . . . . ?
N3 C69 C70 C75 134.0(3) . . . . ?
C76 C69 C70 C75 -45.5(4) . . . . ?
N3 C69 C70 C71 -47.0(5) . . . . ?
C76 C69 C70 C71 133.5(3) . . . . ?
C75 C70 C71 C72 -1.2(5) . . . . ?
C69 C70 C71 C72 179.8(3) . . . . ?
C70 C71 C72 C73 -0.4(5) . . . . ?
C71 C72 C73 C74 0.3(5) . . . . ?
C72 C73 C74 C75 1.6(6) . . . . ?
C73 C74 C75 C70 -3.3(5) . . . . ?
C71 C70 C75 C74 3.1(5) . . . . ?
C69 C70 C75 C74 -177.9(3) . . . . ?
N3 C69 C76 C81 -30.4(4) . . . . ?
C70 C69 C76 C81 149.1(3) . . . . ?
N3 C69 C76 C77 150.4(3) . . . . ?
C70 C69 C76 C77 -30.0(4) . . . . ?
C81 C76 C77 C78 2.8(5) . . . . ?
C69 C76 C77 C78 -178.1(3) . . . . ?
C76 C77 C78 C79 -3.2(5) . . . . ?
C77 C78 C79 C80 1.2(5) . . . . ?
C78 C79 C80 C81 1.3(5) . . . . ?
C79 C80 C81 C76 -1.8(5) . . . . ?
C77 C76 C81 C80 -0.3(5) . . . . ?
C69 C76 C81 C80 -179.4(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.197
_refine_diff_density_min         -0.242
_refine_diff_density_rms         0.044

# SQUEEZE RESULTS (APPEND TO CIF)
# 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 -0.026 0.000 0.000 979 187 ' '
2 0.120 0.500 0.500 979 187 ' '
_platon_squeeze_details          
;
;
