# Electronic Supplementary Material (ESI) for Chemical Communications
# This journal is © The Royal Society of Chemistry 2013


#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication 
#  deposited with the CCDC, and may include chemical, crystal,   
#  experimental, refinement, atomic coordinates, 
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted. 
# 
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material 
#  of the CCDC or of third parties, and may not be copied or further 
#  disseminated in any form, whether machine-readable or not,  
#  except for the purpose of generating routine backup copies 
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and 
#  data retrieval see:
#                         www.ccdc.cam.ac.uk 
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively. 
#
####################################################################### 

data_tetr
_database_code_depnum_ccdc_archive 'CCDC 909668'
#TrackingRef 'TETR.CIF'
_audit_update_record             
;
2012-11-07 # Formatted by publCIF
;
_audit_creation_method           SHELXL-97
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C192 H240 N24 O12, 12(O)'
_chemical_formula_sum            'C192 H240 N24 O24'
_chemical_formula_weight         3268.08
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           tetragonal
_symmetry_space_group_name_H-M   P-42(1)c
_symmetry_space_group_name_Hall  ?
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'y, -x, -z'
'-y, x, -z'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-y+1/2, -x+1/2, z+1/2'
'y+1/2, x+1/2, z+1/2'
_cell_length_a                   25.7826(5)
_cell_length_b                   25.7826(5)
_cell_length_c                   25.6888(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     17076.4(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    13703
_cell_measurement_theta_min      2.4207
_cell_measurement_theta_max      51.7299
_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    0.636
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3504
_exptl_absorpt_coefficient_mu    0.338
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.68967
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro (Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm, Agilent Technologies 2011)
;
_exptl_special_details           ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'SuperNova, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         2
_diffrn_standards_interval_count 50
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        0
_diffrn_reflns_number            61966
_diffrn_reflns_av_R_equivalents  0.0739
_diffrn_reflns_av_sigmaI/netI    0.0340
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         4.85
_diffrn_reflns_theta_max         44.49
_reflns_number_total             6726
_reflns_number_gt                4536
_reflns_threshold_expression     >2sigma(I)
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies (2011)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies (2011)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies (2011)
;
_computing_structure_solution    'SHELXS-86 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    
;
Mercury (Bruno, et al. 2002)
;
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'
_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ 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/[\s^2^(Fo^2^)+(0.1572P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.7(5)
_refine_ls_number_reflns         6726
_refine_ls_number_parameters     505
_refine_ls_number_restraints     151
_refine_ls_R_factor_all          0.0926
_refine_ls_R_factor_gt           0.0760
_refine_ls_wR_factor_ref         0.2396
_refine_ls_wR_factor_gt          0.2269
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_restrained_S_all      1.082
_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 0.2124(3) 0.6044(3) 0.7474(3) 0.142(2) Uani 1 1 d U . .
H1 H 0.1840 0.6121 0.7220 0.171 Uiso 1 1 calc R . .
C2 C 0.2311(3) 0.5509(2) 0.7372(3) 0.141(2) Uani 1 1 d U . .
H2A H 0.2413 0.5485 0.7001 0.169 Uiso 1 1 calc R . .
H2B H 0.2627 0.5450 0.7583 0.169 Uiso 1 1 calc R . .
C3 C 0.1947(3) 0.5099(3) 0.7482(3) 0.154(2) Uani 1 1 d U . .
H3 H 0.1648 0.5128 0.7236 0.185 Uiso 1 1 calc R . .
C4 C 0.1748(3) 0.5121(3) 0.8025(4) 0.175(3) Uani 1 1 d U . .
H4A H 0.2035 0.5039 0.8268 0.211 Uiso 1 1 calc R . .
H4B H 0.1477 0.4853 0.8069 0.211 Uiso 1 1 calc R . .
C5 C 0.1504(3) 0.5692(3) 0.8177(4) 0.154(2) Uani 1 1 d U . .
H5 H 0.1178 0.5746 0.7973 0.185 Uiso 1 1 calc R . .
C6 C 0.1907(3) 0.6118(3) 0.8018(3) 0.156(2) Uani 1 1 d U . .
H6A H 0.1738 0.6463 0.8039 0.188 Uiso 1 1 calc R . .
H6B H 0.2197 0.6115 0.8271 0.188 Uiso 1 1 calc R . .
C7 C 0.2466(3) 0.6776(3) 0.7092(3) 0.137(2) Uani 1 1 d U . .
H7 H 0.2143 0.6807 0.6916 0.165 Uiso 1 1 calc R . .
C8 C 0.28771(16) 0.71734(19) 0.6991(2) 0.148(2) Uani 1 1 d GU . .
C9 C 0.33461(18) 0.7158(2) 0.72578(18) 0.153(2) Uani 1 1 d GU . .
C10 C 0.37218(15) 0.7533(2) 0.71623(19) 0.148(2) Uani 1 1 d GU . .
C11 C 0.36287(19) 0.79228(19) 0.6800(2) 0.174(3) Uani 1 1 d GU . .
H11 H 0.3886 0.8179 0.6735 0.209 Uiso 1 1 calc R . .
C12 C 0.3160(2) 0.79378(18) 0.65337(18) 0.153(2) Uani 1 1 d GU . .
C13 C 0.27840(16) 0.7563(2) 0.66293(19) 0.144(2) Uani 1 1 d GU . .
H13 H 0.2463 0.7573 0.6447 0.173 Uiso 1 1 calc R . .
C14 C 0.3056(3) 0.8398(3) 0.6112(3) 0.152(2) Uani 1 1 d U . .
C15 C 0.3255(3) 0.8873(3) 0.6346(4) 0.187(3) Uani 1 1 d U . .
H15A H 0.3621 0.8826 0.6437 0.225 Uiso 1 1 calc R . .
H15B H 0.3056 0.8953 0.6661 0.225 Uiso 1 1 calc R . .
H15C H 0.3222 0.9159 0.6098 0.225 Uiso 1 1 calc R . .
C16 C 0.3401(3) 0.8173(3) 0.5620(3) 0.191(3) Uani 1 1 d U . .
H16A H 0.3250 0.7846 0.5499 0.229 Uiso 1 1 calc R . .
H16B H 0.3758 0.8114 0.5734 0.229 Uiso 1 1 calc R . .
H16C H 0.3398 0.8426 0.5335 0.229 Uiso 1 1 calc R . .
C17 C 0.2494(3) 0.8382(4) 0.5966(4) 0.218(4) Uani 1 1 d U . .
H17A H 0.2408 0.8037 0.5831 0.262 Uiso 1 1 calc R . .
H17B H 0.2425 0.8643 0.5697 0.262 Uiso 1 1 calc R . .
H17C H 0.2281 0.8455 0.6273 0.262 Uiso 1 1 calc R . .
C18 C 0.4203(3) 0.7534(3) 0.7456(3) 0.144(2) Uani 1 1 d U . .
H18 H 0.4242 0.7253 0.7692 0.173 Uiso 1 1 calc R . .
C21 C 0.4996(3) 0.7725(4) 0.7756(3) 0.185(3) Uani 1 1 d U . .
H21 H 0.4939 0.7428 0.7999 0.222 Uiso 1 1 calc R . .
C22 C 0.5491(3) 0.7638(3) 0.7441(3) 0.173(3) Uani 1 1 d U . .
H22A H 0.5440 0.7343 0.7200 0.208 Uiso 1 1 calc R . .
H22B H 0.5567 0.7951 0.7230 0.208 Uiso 1 1 calc R . .
C23 C 0.5944(2) 0.7526(3) 0.7801(3) 0.166(3) Uani 1 1 d U . .
H23 H 0.5871 0.7212 0.8018 0.199 Uiso 1 1 calc R . .
C24 C 0.6032(3) 0.8001(3) 0.8150(3) 0.158(2) Uani 1 1 d U . .
H24A H 0.6336 0.7942 0.8378 0.190 Uiso 1 1 calc R . .
H24B H 0.6103 0.8309 0.7932 0.190 Uiso 1 1 calc R . .
C25 C 0.5578(3) 0.8091(3) 0.8463(3) 0.161(2) Uani 1 1 d U . .
H25 H 0.5488 0.7772 0.8665 0.193 Uiso 1 1 calc R . .
C26 C 0.5094(3) 0.8261(4) 0.8092(3) 0.175(3) Uani 1 1 d U . .
H26A H 0.5189 0.8554 0.7862 0.210 Uiso 1 1 calc R . .
H26B H 0.4785 0.8356 0.8300 0.210 Uiso 1 1 calc R . .
C27 C 0.5642(3) 0.8470(4) 0.9329(4) 0.173(3) Uani 1 1 d U . .
H27 H 0.5608 0.8129 0.9465 0.207 Uiso 1 1 calc R . .
C28 C 0.5697(2) 0.8909(2) 0.9679(3) 0.197(4) Uani 1 1 d GU . .
C29 C 0.5716(2) 0.87893(19) 1.0206(3) 0.177(3) Uani 1 1 d GU . .
C30 C 0.5805(2) 0.9179(3) 1.0569(2) 0.180(3) Uani 1 1 d GU . .
C31 C 0.5873(3) 0.9688(2) 1.0405(3) 0.226(4) Uani 1 1 d GU . .
H31 H 0.5934 0.9954 1.0654 0.271 Uiso 1 1 calc R . .
C32 C 0.5854(2) 0.98076(18) 0.9878(3) 0.204(4) Uani 1 1 d GU . .
C33 C 0.5766(2) 0.9418(3) 0.9515(2) 0.182(3) Uani 1 1 d GU . .
H33 H 0.5752 0.9500 0.9155 0.218 Uiso 1 1 calc R . .
C34 C 0.5919(5) 1.0362(4) 0.9667(5) 0.223(4) Uani 1 1 d U . .
C35 C 0.5809(8) 1.0547(5) 0.9146(6) 0.358(9) Uani 1 1 d U . .
H35A H 0.5883 1.0919 0.9126 0.429 Uiso 1 1 calc R . .
H35B H 0.5443 1.0486 0.9065 0.429 Uiso 1 1 calc R . .
H35C H 0.6027 1.0361 0.8896 0.429 Uiso 1 1 calc R . .
C36 C 0.6547(4) 1.0490(4) 0.9815(5) 0.270(5) Uani 1 1 d U . .
H36A H 0.6635 1.0841 0.9700 0.324 Uiso 1 1 calc R . .
H36B H 0.6772 1.0239 0.9638 0.324 Uiso 1 1 calc R . .
H36C H 0.6597 1.0463 1.0192 0.324 Uiso 1 1 calc R . .
C37 C 0.5657(4) 1.0767(3) 1.0097(5) 0.243(4) Uani 1 1 d U . .
H37A H 0.5688 1.1124 0.9969 0.292 Uiso 1 1 calc R . .
H37B H 0.5838 1.0735 1.0430 0.292 Uiso 1 1 calc R . .
H37C H 0.5289 1.0681 1.0145 0.292 Uiso 1 1 calc R . .
C47 C 0.6676(3) 0.7027(3) 0.7544(3) 0.159(2) Uani 1 1 d U . .
H47 H 0.6561 0.6797 0.7809 0.191 Uiso 1 1 calc R . .
C48 C 0.71222(17) 0.6876(2) 0.7231(2) 0.155(2) Uani 1 1 d GU . .
C49 C 0.7347(2) 0.63921(19) 0.7310(2) 0.152(2) Uani 1 1 d GU . .
C50 C 0.7778(2) 0.62449(16) 0.7020(2) 0.152(2) Uani 1 1 d GU . .
C51 C 0.79832(19) 0.6581(2) 0.6651(2) 0.185(3) Uani 1 1 d GU . .
H51 H 0.8277 0.6481 0.6452 0.222 Uiso 1 1 calc R . .
C52 C 0.7758(2) 0.70648(19) 0.65718(18) 0.152(2) Uani 1 1 d GU . .
C53 C 0.7328(2) 0.72121(16) 0.6862(2) 0.141(2) Uani 1 1 d GU . .
H53 H 0.7174 0.7543 0.6808 0.169 Uiso 1 1 calc R . .
C54 C 0.7990(4) 0.7429(3) 0.6129(4) 0.180(3) Uani 1 1 d U . .
C55 C 0.7618(5) 0.7928(3) 0.6122(3) 0.252(4) Uani 1 1 d U . .
H55A H 0.7261 0.7819 0.6052 0.302 Uiso 1 1 calc R . .
H55B H 0.7733 0.8168 0.5849 0.302 Uiso 1 1 calc R . .
H55C H 0.7634 0.8103 0.6461 0.302 Uiso 1 1 calc R . .
C56 C 0.8559(4) 0.7519(4) 0.6209(4) 0.219(4) Uani 1 1 d U . .
H56A H 0.8740 0.7184 0.6218 0.263 Uiso 1 1 calc R . .
H56B H 0.8614 0.7701 0.6539 0.263 Uiso 1 1 calc R . .
H56C H 0.8695 0.7729 0.5922 0.263 Uiso 1 1 calc R . .
C57 C 0.7935(5) 0.7177(3) 0.5632(3) 0.245(4) Uani 1 1 d U . .
H57A H 0.7568 0.7105 0.5566 0.294 Uiso 1 1 calc R . .
H57B H 0.8130 0.6851 0.5634 0.294 Uiso 1 1 calc R . .
H57C H 0.8071 0.7404 0.5358 0.294 Uiso 1 1 calc R . .
C67 C 0.0916(4) 0.5786(3) 0.8853(4) 0.184(3) Uani 1 1 d U . .
H67 H 0.0648 0.5843 0.8606 0.221 Uiso 1 1 calc R . .
C77 C 0.1950(3) 0.4221(3) 0.7080(3) 0.171(3) Uani 1 1 d U . .
H77 H 0.1643 0.4295 0.6890 0.206 Uiso 1 1 calc R . .
N1 N 0.25317(19) 0.6415(2) 0.7391(3) 0.1501(19) Uani 1 1 d U . .
N2 N 0.1377(3) 0.5689(2) 0.8722(3) 0.1603(19) Uani 1 1 d U . .
N3 N 0.2164(2) 0.4574(2) 0.7444(3) 0.1579(19) Uani 1 1 d U . .
N21 N 0.4533(3) 0.7813(3) 0.7448(3) 0.187(3) Uani 1 1 d U . .
N23 N 0.6434(2) 0.7447(3) 0.7482(2) 0.1585(19) Uani 1 1 d U . .
N25 N 0.5639(3) 0.8546(3) 0.8825(4) 0.190(3) Uani 1 1 d U . .
O9 O 0.34615(16) 0.67687(19) 0.7593(2) 0.1698(18) Uani 1 1 d U . .
H9 H 0.3210 0.6561 0.7595 0.204 Uiso 1 1 d R . .
O29 O 0.56376(19) 0.82674(19) 1.0338(2) 0.1808(19) Uani 1 1 d U . .
H29 H 0.5472 0.8247 1.0618 0.217 Uiso 1 1 d R . .
O49 O 0.71379(17) 0.60955(18) 0.76917(19) 0.1637(16) Uani 1 1 d U . .
H49 H 0.7321 0.5827 0.7712 0.196 Uiso 1 1 d R . .
O1W O 0.3542(3) 0.5827(2) 0.8423(3) 0.242(3) Uani 1 1 d . . .
O3W O 0.6740(3) 0.52644(19) 0.8566(4) 0.303(5) Uani 1 1 d . . .
O2W O 0.5433(5) 0.7107(3) 1.0857(4) 0.369(7) Uani 1 1 d . . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
C1 0.126(5) 0.156(5) 0.145(5) 0.028(5) -0.045(4) -0.006(4)
C2 0.160(5) 0.126(4) 0.136(5) 0.029(4) -0.020(4) 0.002(4)
C3 0.122(5) 0.133(4) 0.206(7) 0.008(5) -0.010(5) 0.037(4)
C4 0.154(6) 0.146(5) 0.227(8) 0.004(5) 0.022(6) -0.001(4)
C5 0.142(5) 0.135(5) 0.185(6) -0.015(5) -0.030(5) -0.003(4)
C6 0.123(5) 0.176(5) 0.170(6) 0.004(5) -0.036(4) -0.008(4)
C7 0.150(5) 0.135(5) 0.128(5) -0.004(4) -0.026(4) 0.017(4)
C8 0.088(4) 0.169(5) 0.186(7) 0.003(4) 0.002(4) 0.026(4)
C9 0.096(4) 0.204(7) 0.158(6) -0.025(5) -0.027(4) 0.019(4)
C10 0.107(4) 0.224(7) 0.113(5) -0.017(4) 0.001(4) -0.021(4)
C11 0.157(5) 0.220(7) 0.146(7) -0.033(5) -0.024(5) 0.057(5)
C12 0.170(5) 0.160(5) 0.129(5) -0.024(4) 0.051(4) 0.053(4)
C13 0.119(4) 0.145(5) 0.169(6) 0.016(4) 0.000(4) 0.028(4)
C14 0.146(5) 0.185(6) 0.124(5) 0.012(4) 0.012(4) 0.001(5)
C15 0.157(6) 0.165(5) 0.241(9) -0.001(5) 0.027(6) 0.018(5)
C16 0.203(7) 0.169(6) 0.201(7) -0.001(5) 0.050(6) 0.000(5)
C17 0.164(6) 0.215(8) 0.275(11) 0.076(7) -0.012(6) 0.019(6)
C18 0.090(4) 0.182(6) 0.160(5) -0.006(5) 0.002(4) -0.033(4)
C21 0.107(4) 0.234(8) 0.214(8) -0.031(6) -0.032(4) 0.018(5)
C22 0.131(4) 0.192(7) 0.195(7) -0.005(5) -0.007(4) 0.027(5)
C23 0.104(4) 0.163(5) 0.229(8) -0.027(5) -0.005(4) 0.023(4)
C24 0.144(5) 0.168(6) 0.163(6) -0.021(4) 0.007(4) 0.043(5)
C25 0.122(5) 0.177(6) 0.183(6) -0.005(5) -0.011(4) -0.022(4)
C26 0.123(4) 0.257(8) 0.145(6) 0.003(5) -0.008(4) -0.010(5)
C27 0.127(5) 0.180(6) 0.212(7) -0.031(7) -0.020(7) -0.015(5)
C28 0.238(9) 0.148(5) 0.205(7) -0.022(5) -0.036(8) -0.059(6)
C29 0.143(5) 0.150(5) 0.239(7) -0.019(5) 0.013(6) 0.031(5)
C30 0.134(5) 0.144(5) 0.261(9) -0.053(6) -0.009(6) 0.008(5)
C31 0.289(11) 0.162(6) 0.227(8) -0.072(6) -0.099(9) 0.030(7)
C32 0.253(9) 0.122(5) 0.238(9) -0.030(5) -0.023(9) 0.021(5)
C33 0.160(6) 0.164(5) 0.220(7) -0.018(5) -0.019(6) -0.004(5)
C34 0.241(8) 0.155(6) 0.274(10) -0.005(6) 0.052(8) -0.012(7)
C35 0.53(2) 0.259(13) 0.283(11) 0.014(9) -0.064(14) 0.160(14)
C36 0.222(7) 0.212(8) 0.376(15) 0.040(9) 0.089(8) -0.021(7)
C37 0.219(7) 0.132(5) 0.379(12) -0.075(8) -0.036(9) 0.025(5)
C47 0.157(5) 0.131(5) 0.190(7) -0.049(5) 0.032(5) 0.018(4)
C48 0.149(5) 0.173(6) 0.144(6) -0.013(4) 0.010(4) 0.056(5)
C49 0.164(6) 0.115(4) 0.176(7) -0.010(4) 0.034(5) -0.003(4)
C50 0.156(5) 0.139(5) 0.160(7) 0.019(4) 0.040(4) 0.055(5)
C51 0.227(8) 0.128(5) 0.199(8) 0.016(5) 0.089(6) 0.063(5)
C52 0.190(6) 0.181(6) 0.086(4) 0.011(4) 0.007(4) 0.035(5)
C53 0.174(6) 0.118(4) 0.131(6) -0.014(4) 0.014(4) 0.026(4)
C54 0.228(7) 0.163(6) 0.150(6) 0.003(5) 0.023(6) -0.043(5)
C55 0.444(13) 0.166(6) 0.146(7) 0.006(5) 0.059(9) 0.026(8)
C56 0.255(7) 0.200(7) 0.201(8) 0.009(6) 0.107(6) -0.055(7)
C57 0.438(14) 0.195(7) 0.100(5) -0.016(5) 0.078(6) 0.051(8)
C67 0.159(6) 0.160(6) 0.233(9) -0.032(6) -0.052(6) 0.076(6)
C77 0.167(6) 0.154(6) 0.194(8) 0.016(5) -0.025(5) -0.004(5)
N1 0.100(3) 0.153(4) 0.198(6) 0.016(4) -0.024(4) -0.003(3)
N2 0.173(5) 0.132(4) 0.175(5) 0.002(4) -0.034(5) 0.010(4)
N3 0.146(4) 0.148(4) 0.180(5) 0.013(4) -0.009(4) 0.023(3)
N21 0.101(4) 0.227(7) 0.233(7) -0.021(5) -0.010(4) -0.023(4)
N23 0.132(4) 0.155(4) 0.189(5) -0.023(4) -0.026(4) 0.032(3)
N25 0.147(5) 0.192(6) 0.231(7) -0.097(6) 0.003(6) 0.001(4)
O9 0.110(3) 0.179(4) 0.220(5) 0.001(3) -0.044(3) 0.006(3)
O29 0.174(4) 0.148(3) 0.221(5) -0.032(3) 0.027(3) -0.010(3)
O49 0.147(3) 0.166(4) 0.177(4) 0.013(3) 0.047(3) 0.012(3)
O1W 0.252(6) 0.172(4) 0.303(7) 0.067(5) -0.078(6) -0.010(4)
O3W 0.317(8) 0.128(3) 0.465(12) 0.010(5) 0.232(9) 0.015(4)
O2W 0.542(18) 0.236(7) 0.329(10) -0.141(8) -0.114(11) 0.119(9)
_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 N1 1.437(8) . ?
C1 C2 1.485(8) . ?
C1 C6 1.517(9) . ?
C1 H1 1.0000 . ?
C2 C3 1.442(9) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 N3 1.467(8) . ?
C3 C4 1.486(10) . ?
C3 H3 1.0000 . ?
C4 C5 1.649(10) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 N2 1.438(9) . ?
C5 C6 1.568(10) . ?
C5 H5 1.0000 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 N1 1.220(7) . ?
C7 C8 1.495(8) . ?
C7 H7 0.9500 . ?
C8 C9 1.3900 . ?
C8 C13 1.3900 . ?
C9 O9 1.356(6) . ?
C9 C10 1.3900 . ?
C10 C11 1.3900 . ?
C10 C18 1.452(8) . ?
C11 C12 1.3900 . ?
C11 H11 0.9500 . ?
C12 C13 1.3900 . ?
C12 C14 1.630(8) . ?
C13 H13 0.9500 . ?
C14 C15 1.457(10) . ?
C14 C17 1.498(10) . ?
C14 C16 1.649(9) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 N21 1.114(7) . ?
C18 H18 0.9500 . ?
C21 N21 1.450(9) . ?
C21 C22 1.528(10) . ?
C21 C26 1.647(11) . ?
C21 H21 1.0000 . ?
C22 C23 1.519(10) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 N23 1.522(9) . ?
C23 C24 1.536(9) . ?
C23 H23 1.0000 . ?
C24 C25 1.439(9) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 N25 1.504(10) . ?
C25 C26 1.630(10) . ?
C25 H25 1.0000 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 N25 1.308(10) . ?
C27 C28 1.452(10) . ?
C27 H27 0.9500 . ?
C28 C29 1.3900 . ?
C28 C33 1.3900 . ?
C29 C30 1.3900 . ?
C29 O29 1.402(6) . ?
C30 C31 1.3900 . ?
C30 C67 1.503(11) 3_567 ?
C31 C32 1.3900 . ?
C31 H31 0.9500 . ?
C32 C33 1.3900 . ?
C32 C34 1.538(11) . ?
C33 H33 0.9500 . ?
C34 C35 1.447(15) . ?
C34 C37 1.665(14) . ?
C34 C36 1.696(15) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C47 N23 1.260(8) . ?
C47 C48 1.457(8) . ?
C47 H47 0.9500 . ?
C48 C49 1.3900 . ?
C48 C53 1.3900 . ?
C49 O49 1.355(5) . ?
C49 C50 1.3900 . ?
C50 C51 1.3900 . ?
C50 C77 1.400(9) 2_665 ?
C51 C52 1.3900 . ?
C51 H51 0.9500 . ?
C52 C53 1.3900 . ?
C52 C54 1.591(9) . ?
C53 H53 0.9500 . ?
C54 C57 1.439(11) . ?
C54 C56 1.500(12) . ?
C54 C55 1.605(13) . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C67 N2 1.261(9) . ?
C67 C30 1.50(6) 4_657 ?
C67 H67 0.9500 . ?
C77 C50 1.40(5) 2_665 ?
C77 N3 1.417(9) . ?
C77 H77 0.9500 . ?
O9 H9 0.8397 . ?
O29 H29 0.8400 . ?
O49 H49 0.8403 . ?
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 C2 110.7(6) . . ?
N1 C1 C6 108.8(6) . . ?
C2 C1 C6 113.6(6) . . ?
N1 C1 H1 107.8 . . ?
C2 C1 H1 107.8 . . ?
C6 C1 H1 107.8 . . ?
C3 C2 C1 115.8(6) . . ?
C3 C2 H2A 108.3 . . ?
C1 C2 H2A 108.3 . . ?
C3 C2 H2B 108.3 . . ?
C1 C2 H2B 108.3 . . ?
H2A C2 H2B 107.4 . . ?
C2 C3 N3 114.5(6) . . ?
C2 C3 C4 112.4(7) . . ?
N3 C3 C4 103.3(6) . . ?
C2 C3 H3 108.8 . . ?
N3 C3 H3 108.8 . . ?
C4 C3 H3 108.8 . . ?
C3 C4 C5 112.9(7) . . ?
C3 C4 H4A 109.0 . . ?
C5 C4 H4A 109.0 . . ?
C3 C4 H4B 109.0 . . ?
C5 C4 H4B 109.0 . . ?
H4A C4 H4B 107.8 . . ?
N2 C5 C6 114.1(7) . . ?
N2 C5 C4 108.3(7) . . ?
C6 C5 C4 108.1(6) . . ?
N2 C5 H5 108.8 . . ?
C6 C5 H5 108.8 . . ?
C4 C5 H5 108.8 . . ?
C1 C6 C5 113.3(7) . . ?
C1 C6 H6A 108.9 . . ?
C5 C6 H6A 108.9 . . ?
C1 C6 H6B 108.9 . . ?
C5 C6 H6B 108.9 . . ?
H6A C6 H6B 107.7 . . ?
N1 C7 C8 122.3(6) . . ?
N1 C7 H7 118.9 . . ?
C8 C7 H7 118.9 . . ?
C9 C8 C13 120.0 . . ?
C9 C8 C7 120.8(4) . . ?
C13 C8 C7 119.2(4) . . ?
O9 C9 C8 121.6(4) . . ?
O9 C9 C10 118.3(4) . . ?
C8 C9 C10 120.0 . . ?
C11 C10 C9 120.0 . . ?
C11 C10 C18 119.7(5) . . ?
C9 C10 C18 120.3(5) . . ?
C10 C11 C12 120.0 . . ?
C10 C11 H11 120.0 . . ?
C12 C11 H11 120.0 . . ?
C11 C12 C13 120.0 . . ?
C11 C12 C14 119.4(5) . . ?
C13 C12 C14 120.6(4) . . ?
C12 C13 C8 120.0 . . ?
C12 C13 H13 120.0 . . ?
C8 C13 H13 120.0 . . ?
C15 C14 C17 117.9(7) . . ?
C15 C14 C12 106.2(6) . . ?
C17 C14 C12 107.8(6) . . ?
C15 C14 C16 115.0(6) . . ?
C17 C14 C16 108.6(7) . . ?
C12 C14 C16 99.5(5) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N21 C18 C10 130.0(8) . . ?
N21 C18 H18 115.0 . . ?
C10 C18 H18 115.0 . . ?
N21 C21 C22 114.9(7) . . ?
N21 C21 C26 106.4(6) . . ?
C22 C21 C26 105.8(6) . . ?
N21 C21 H21 109.8 . . ?
C22 C21 H21 109.8 . . ?
C26 C21 H21 109.8 . . ?
C23 C22 C21 110.3(6) . . ?
C23 C22 H22A 109.6 . . ?
C21 C22 H22A 109.6 . . ?
C23 C22 H22B 109.6 . . ?
C21 C22 H22B 109.6 . . ?
H22A C22 H22B 108.1 . . ?
C22 C23 N23 109.6(6) . . ?
C22 C23 C24 108.5(6) . . ?
N23 C23 C24 107.3(6) . . ?
C22 C23 H23 110.4 . . ?
N23 C23 H23 110.4 . . ?
C24 C23 H23 110.4 . . ?
C25 C24 C23 109.6(7) . . ?
C25 C24 H24A 109.8 . . ?
C23 C24 H24A 109.8 . . ?
C25 C24 H24B 109.8 . . ?
C23 C24 H24B 109.8 . . ?
H24A C24 H24B 108.2 . . ?
C24 C25 N25 112.7(6) . . ?
C24 C25 C26 109.8(6) . . ?
N25 C25 C26 103.5(7) . . ?
C24 C25 H25 110.2 . . ?
N25 C25 H25 110.2 . . ?
C26 C25 H25 110.2 . . ?
C25 C26 C21 101.5(6) . . ?
C25 C26 H26A 111.5 . . ?
C21 C26 H26A 111.5 . . ?
C25 C26 H26B 111.5 . . ?
C21 C26 H26B 111.5 . . ?
H26A C26 H26B 109.3 . . ?
N25 C27 C28 119.8(9) . . ?
N25 C27 H27 120.1 . . ?
C28 C27 H27 120.1 . . ?
C29 C28 C33 120.0 . . ?
C29 C28 C27 115.7(6) . . ?
C33 C28 C27 124.1(6) . . ?
C30 C29 C28 120.0 . . ?
C30 C29 O29 123.8(6) . . ?
C28 C29 O29 116.2(6) . . ?
C31 C30 C29 120.0 . . ?
C31 C30 C67 117.2(6) . 3_567 ?
C29 C30 C67 122.6(6) . 3_567 ?
C30 C31 C32 120.0 . . ?
C30 C31 H31 120.0 . . ?
C32 C31 H31 120.0 . . ?
C31 C32 C33 120.0 . . ?
C31 C32 C34 123.1(7) . . ?
C33 C32 C34 116.9(7) . . ?
C32 C33 C28 120.0 . . ?
C32 C33 H33 120.0 . . ?
C28 C33 H33 120.0 . . ?
C35 C34 C32 127.7(11) . . ?
C35 C34 C37 109.0(10) . . ?
C32 C34 C37 107.7(8) . . ?
C35 C34 C36 109.3(12) . . ?
C32 C34 C36 101.9(9) . . ?
C37 C34 C36 96.7(8) . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C34 C37 H37A 109.5 . . ?
C34 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C34 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
N23 C47 C48 123.4(8) . . ?
N23 C47 H47 118.3 . . ?
C48 C47 H47 118.3 . . ?
C49 C48 C53 120.0 . . ?
C49 C48 C47 119.3(5) . . ?
C53 C48 C47 120.7(5) . . ?
O49 C49 C48 116.5(4) . . ?
O49 C49 C50 123.5(4) . . ?
C48 C49 C50 120.0 . . ?
C51 C50 C49 120.0 . . ?
C51 C50 C77 114.8(5) . 2_665 ?
C49 C50 C77 125.1(5) . 2_665 ?
C50 C51 C52 120.0 . . ?
C50 C51 H51 120.0 . . ?
C52 C51 H51 120.0 . . ?
C53 C52 C51 120.0 . . ?
C53 C52 C54 121.5(5) . . ?
C51 C52 C54 118.5(5) . . ?
C52 C53 C48 120.0 . . ?
C52 C53 H53 120.0 . . ?
C48 C53 H53 120.0 . . ?
C57 C54 C56 106.6(9) . . ?
C57 C54 C52 109.3(7) . . ?
C56 C54 C52 111.2(7) . . ?
C57 C54 C55 107.1(8) . . ?
C56 C54 C55 117.5(8) . . ?
C52 C54 C55 104.9(7) . . ?
C54 C55 H55A 109.5 . . ?
C54 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C54 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C54 C56 H56A 109.5 . . ?
C54 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C54 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C54 C57 H57A 109.5 . . ?
C54 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C54 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
N2 C67 C30 115.0(17) . 4_657 ?
N2 C67 H67 122.5 . . ?
C30 C67 H67 122.5 4_657 . ?
C50 C77 N3 115.4(15) 2_665 . ?
C50 C77 H77 122.3 2_665 . ?
N3 C77 H77 122.3 . . ?
C7 N1 C1 120.0(6) . . ?
C67 N2 C5 118.2(8) . . ?
C77 N3 C3 119.2(6) . . ?
C18 N21 C21 121.3(8) . . ?
C47 N23 C23 117.1(7) . . ?
C27 N25 C25 119.7(9) . . ?
C9 O9 H9 107.9 . . ?
C29 O29 H29 109.9 . . ?
C49 O49 H49 106.7 . . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C1 C2 C3 175.3(6) . . . . ?
C6 C1 C2 C3 52.5(8) . . . . ?
C1 C2 C3 N3 -172.3(6) . . . . ?
C1 C2 C3 C4 -54.8(8) . . . . ?
C2 C3 C4 C5 53.4(8) . . . . ?
N3 C3 C4 C5 177.4(5) . . . . ?
C3 C4 C5 N2 -173.6(7) . . . . ?
C3 C4 C5 C6 -49.6(9) . . . . ?
N1 C1 C6 C5 -173.2(5) . . . . ?
C2 C1 C6 C5 -49.3(8) . . . . ?
N2 C5 C6 C1 167.5(6) . . . . ?
C4 C5 C6 C1 47.0(8) . . . . ?
N1 C7 C8 C9 -3.1(8) . . . . ?
N1 C7 C8 C13 177.4(6) . . . . ?
C13 C8 C9 O9 -176.4(5) . . . . ?
C7 C8 C9 O9 4.1(5) . . . . ?
C13 C8 C9 C10 0.0 . . . . ?
C7 C8 C9 C10 -179.5(5) . . . . ?
O9 C9 C10 C11 176.5(5) . . . . ?
C8 C9 C10 C11 0.0 . . . . ?
O9 C9 C10 C18 -6.3(5) . . . . ?
C8 C9 C10 C18 177.2(5) . . . . ?
C9 C10 C11 C12 0.0 . . . . ?
C18 C10 C11 C12 -177.2(5) . . . . ?
C10 C11 C12 C13 0.0 . . . . ?
C10 C11 C12 C14 179.8(4) . . . . ?
C11 C12 C13 C8 0.0 . . . . ?
C14 C12 C13 C8 -179.8(4) . . . . ?
C9 C8 C13 C12 0.0 . . . . ?
C7 C8 C13 C12 179.5(5) . . . . ?
C11 C12 C14 C15 -41.8(6) . . . . ?
C13 C12 C14 C15 138.0(5) . . . . ?
C11 C12 C14 C17 -169.0(6) . . . . ?
C13 C12 C14 C17 10.8(8) . . . . ?
C11 C12 C14 C16 77.8(5) . . . . ?
C13 C12 C14 C16 -102.4(5) . . . . ?
C11 C10 C18 N21 1.0(10) . . . . ?
C9 C10 C18 N21 -176.2(7) . . . . ?
N21 C21 C22 C23 -177.3(7) . . . . ?
C26 C21 C22 C23 65.6(8) . . . . ?
C21 C22 C23 N23 -179.2(6) . . . . ?
C21 C22 C23 C24 -62.3(9) . . . . ?
C22 C23 C24 C25 61.9(8) . . . . ?
N23 C23 C24 C25 -179.8(6) . . . . ?
C23 C24 C25 N25 178.7(7) . . . . ?
C23 C24 C25 C26 -66.4(8) . . . . ?
C24 C25 C26 C21 66.3(7) . . . . ?
N25 C25 C26 C21 -173.1(6) . . . . ?
N21 C21 C26 C25 173.9(6) . . . . ?
C22 C21 C26 C25 -63.4(7) . . . . ?
N25 C27 C28 C29 -177.5(6) . . . . ?
N25 C27 C28 C33 -2.2(10) . . . . ?
C33 C28 C29 C30 0.0 . . . . ?
C27 C28 C29 C30 175.5(6) . . . . ?
C33 C28 C29 O29 179.4(5) . . . . ?
C27 C28 C29 O29 -5.1(6) . . . . ?
C28 C29 C30 C31 0.0 . . . . ?
O29 C29 C30 C31 -179.3(5) . . . . ?
C28 C29 C30 C67 174.7(7) . . . 3_567 ?
O29 C29 C30 C67 -4.6(7) . . . 3_567 ?
C29 C30 C31 C32 0.0 . . . . ?
C67 C30 C31 C32 -175.0(6) 3_567 . . . ?
C30 C31 C32 C33 0.0 . . . . ?
C30 C31 C32 C34 179.2(7) . . . . ?
C31 C32 C33 C28 0.0 . . . . ?
C34 C32 C33 C28 -179.2(6) . . . . ?
C29 C28 C33 C32 0.0 . . . . ?
C27 C28 C33 C32 -175.1(6) . . . . ?
C31 C32 C34 C35 -167.1(12) . . . . ?
C33 C32 C34 C35 12.1(16) . . . . ?
C31 C32 C34 C37 -34.3(10) . . . . ?
C33 C32 C34 C37 144.9(7) . . . . ?
C31 C32 C34 C36 66.8(8) . . . . ?
C33 C32 C34 C36 -114.0(7) . . . . ?
N23 C47 C48 C49 -176.6(6) . . . . ?
N23 C47 C48 C53 4.3(9) . . . . ?
C53 C48 C49 O49 177.3(5) . . . . ?
C47 C48 C49 O49 -1.8(5) . . . . ?
C53 C48 C49 C50 0.0 . . . . ?
C47 C48 C49 C50 -179.1(5) . . . . ?
O49 C49 C50 C51 -177.1(5) . . . . ?
C48 C49 C50 C51 0.0 . . . . ?
O49 C49 C50 C77 -0.1(7) . . . 2_665 ?
C48 C49 C50 C77 177.1(6) . . . 2_665 ?
C49 C50 C51 C52 0.0 . . . . ?
C77 C50 C51 C52 -177.4(6) 2_665 . . . ?
C50 C51 C52 C53 0.0 . . . . ?
C50 C51 C52 C54 -177.5(5) . . . . ?
C51 C52 C53 C48 0.0 . . . . ?
C54 C52 C53 C48 177.4(5) . . . . ?
C49 C48 C53 C52 0.0 . . . . ?
C47 C48 C53 C52 179.1(5) . . . . ?
C53 C52 C54 C57 -115.6(8) . . . . ?
C51 C52 C54 C57 61.8(9) . . . . ?
C53 C52 C54 C56 126.9(7) . . . . ?
C51 C52 C54 C56 -55.7(8) . . . . ?
C53 C52 C54 C55 -1.1(8) . . . . ?
C51 C52 C54 C55 176.3(5) . . . . ?
C8 C7 N1 C1 179.9(6) . . . . ?
C2 C1 N1 C7 125.1(7) . . . . ?
C6 C1 N1 C7 -109.4(7) . . . . ?
C30 C67 N2 C5 -176.8(18) 4_657 . . . ?
C6 C5 N2 C67 116.9(8) . . . . ?
C4 C5 N2 C67 -122.7(7) . . . . ?
C50 C77 N3 C3 171.8(18) 2_665 . . . ?
C2 C3 N3 C77 -119.7(7) . . . . ?
C4 C3 N3 C77 117.8(7) . . . . ?
C10 C18 N21 C21 -176.4(6) . . . . ?
C22 C21 N21 C18 115.5(9) . . . . ?
C26 C21 N21 C18 -127.8(8) . . . . ?
C48 C47 N23 C23 174.0(6) . . . . ?
C22 C23 N23 C47 -124.0(7) . . . . ?
C24 C23 N23 C47 118.3(7) . . . . ?
C28 C27 N25 C25 -179.5(6) . . . . ?
C24 C25 N25 C27 -114.5(9) . . . . ?
C26 C25 N25 C27 126.9(8) . . . . ?
_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        44.49
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.243
_refine_diff_density_min         -0.114
_refine_diff_density_rms         0.029
# 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 -0.009 0.004 -0.012 9064 2927 ' '
_platon_squeeze_details          
;
;