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

####################################################################### 
# 
# 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_01
_database_code_depnum_ccdc_archive 'CCDC 1456031'
_audit_update_record             
;
2016-02-26 deposited with the CCDC.
2016-04-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C105 H143 K2 N12 O37 P'
_chemical_formula_weight         2274.48

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   'P-1   '

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   16.775(3)
_cell_length_b                   19.152(4)
_cell_length_c                   20.418(4)
_cell_angle_alpha                93.782(3)
_cell_angle_beta                 113.688(2)
_cell_angle_gamma                106.847(3)
_cell_volume                     5623.5(18)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            light-yellow
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.25
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.343
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2412
_exptl_absorpt_coefficient_mu    0.187
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.9462
_exptl_absorpt_correction_T_max  0.9549
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX II area detector'
_diffrn_measurement_method       'ω scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            36403
_diffrn_reflns_av_R_equivalents  0.1138
_diffrn_reflns_av_sigmaI/netI    0.2651
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.42
_diffrn_reflns_theta_max         25.00
_reflns_number_total             19321
_reflns_number_gt                6150
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART APEX II'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL

_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)+(0.0010P)²+37.5611P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         19321
_refine_ls_number_parameters     1417
_refine_ls_number_restraints     1464
_refine_ls_R_factor_all          0.3316
_refine_ls_R_factor_gt           0.1465
_refine_ls_wR_factor_ref         0.3455
_refine_ls_wR_factor_gt          0.2739
_refine_ls_goodness_of_fit_ref   1.186
_refine_ls_restrained_S_all      1.203
_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 0.4879(7) 0.4514(6) 1.0705(5) 0.033(2) Uani 1 1 d U . .
C2 C 0.4195(7) 0.5537(6) 1.0656(5) 0.039(2) Uani 1 1 d U . .
C3 C 0.4943(7) 0.6092(6) 1.1190(6) 0.041(2) Uani 1 1 d U . .
H3 H 0.5510 0.6023 1.1416 0.049 Uiso 1 1 calc R . .
C4 C 0.4850(8) 0.6765(7) 1.1393(6) 0.049(3) Uani 1 1 d U . .
H4 H 0.5353 0.7142 1.1761 0.059 Uiso 1 1 calc R . .
C5 C 0.4001(8) 0.6870(7) 1.1044(6) 0.050(3) Uani 1 1 d U . .
H5 H 0.3934 0.7315 1.1178 0.060 Uiso 1 1 calc R . .
C6 C 0.3263(8) 0.6308(7) 1.0499(6) 0.047(2) Uani 1 1 d U . .
H6 H 0.2699 0.6379 1.0258 0.057 Uiso 1 1 calc R . .
C7 C 0.3349(7) 0.5650(7) 1.0310(5) 0.040(2) Uani 1 1 d U . .
C8 C 0.1761(7) 0.4728(6) 0.9823(6) 0.040(2) Uani 1 1 d U . .
C9 C 0.0256(8) 0.3675(6) 0.9121(6) 0.045(2) Uani 1 1 d U . .
C10 C -0.0279(7) 0.3908(6) 0.9384(6) 0.041(2) Uani 1 1 d U . .
H10 H -0.0022 0.4366 0.9706 0.049 Uiso 1 1 calc R . .
C11 C -0.1190(8) 0.3480(6) 0.9182(6) 0.046(3) Uani 1 1 d U . .
H11 H -0.1540 0.3637 0.9376 0.055 Uiso 1 1 calc R . .
C12 C -0.1575(9) 0.2805(7) 0.8680(7) 0.057(3) Uani 1 1 d U . .
C13 C -0.1024(9) 0.2552(7) 0.8440(7) 0.066(3) Uani 1 1 d U . .
H13 H -0.1271 0.2087 0.8131 0.079 Uiso 1 1 calc R . .
C14 C -0.0098(9) 0.2992(7) 0.8663(7) 0.059(3) Uani 1 1 d U . .
H14 H 0.0273 0.2825 0.8501 0.071 Uiso 1 1 calc R . .
C15 C -0.2961(10) 0.1808(8) 0.7871(8) 0.088(4) Uani 1 1 d U . .
H15A H -0.2785 0.1385 0.8022 0.105 Uiso 1 1 calc R . .
H15B H -0.2785 0.1938 0.7485 0.105 Uiso 1 1 calc R . .
C16 C -0.3968(11) 0.1626(9) 0.7610(9) 0.106(4) Uani 1 1 d U . .
H16A H -0.4121 0.2075 0.7545 0.127 Uiso 1 1 calc R . .
H16B H -0.4297 0.1280 0.7140 0.127 Uiso 1 1 calc R . .
C17 C -0.5235(13) 0.1049(11) 0.7958(12) 0.148(5) Uani 1 1 d U . .
H17A H -0.5608 0.0788 0.7452 0.177 Uiso 1 1 calc R . .
H17B H -0.5412 0.1477 0.8029 0.177 Uiso 1 1 calc R . .
C18 C -0.5426(14) 0.0507(11) 0.8480(13) 0.163(5) Uani 1 1 d U . .
H18A H -0.4890 0.0596 0.8944 0.195 Uiso 1 1 calc R . .
H18B H -0.5967 0.0492 0.8552 0.195 Uiso 1 1 calc R . .
C19 C -0.5955(14) -0.0707(11) 0.8229(13) 0.169(5) Uani 1 1 d U . .
H19A H -0.6617 -0.0821 0.8051 0.203 Uiso 1 1 calc R . .
H19B H -0.5667 -0.0587 0.8759 0.203 Uiso 1 1 calc R . .
C20 C -0.5768(17) -0.1347(13) 0.7970(14) 0.173(5) Uani 1 1 d U . .
H20A H -0.5929 -0.1735 0.8224 0.207 Uiso 1 1 calc R . .
H20B H -0.6199 -0.1531 0.7456 0.207 Uiso 1 1 calc R . .
C21 C -0.4844(16) -0.1913(12) 0.7704(13) 0.167(5) Uani 1 1 d U . .
H21A H -0.5219 -0.2384 0.7747 0.200 Uiso 1 1 calc R . .
H21B H -0.5012 -0.1921 0.7189 0.200 Uiso 1 1 calc R . .
C22 C -0.4013(16) -0.1831(12) 0.8033(12) 0.161(5) Uani 1 1 d U . .
H22A H -0.3941 -0.2299 0.7906 0.193 Uiso 1 1 calc R . .
H22B H -0.3844 -0.1746 0.8553 0.193 Uiso 1 1 calc R . .
C23 C -0.2825(14) -0.0698(13) 0.8383(12) 0.167(5) Uani 1 1 d U . .
H23A H -0.2592 -0.0880 0.8830 0.200 Uiso 1 1 calc R . .
H23B H -0.3209 -0.0428 0.8440 0.200 Uiso 1 1 calc R . .
C24 C -0.2017(14) -0.0135(12) 0.8387(11) 0.153(5) Uani 1 1 d U . .
H24A H -0.2117 -0.0116 0.7887 0.184 Uiso 1 1 calc R . .
H24B H -0.1944 0.0351 0.8623 0.184 Uiso 1 1 calc R . .
C25 C -0.0440(12) 0.0215(10) 0.8760(9) 0.090(3) Uani 1 1 d U . .
C26 C -0.0368(10) 0.0770(9) 0.8394(8) 0.081(3) Uani 1 1 d U . .
H26 H -0.0903 0.0840 0.8071 0.097 Uiso 1 1 calc R . .
C27 C 0.0465(10) 0.1224(8) 0.8489(7) 0.069(3) Uani 1 1 d U . .
H27 H 0.0487 0.1614 0.8240 0.083 Uiso 1 1 calc R . .
C28 C 0.1292(10) 0.1141(7) 0.8937(7) 0.062(3) Uani 1 1 d U . .
C29 C 0.1253(10) 0.0591(7) 0.9333(8) 0.082(4) Uani 1 1 d U . .
H29 H 0.1796 0.0525 0.9646 0.098 Uiso 1 1 calc R . .
C30 C 0.0370(11) 0.0117(8) 0.9265(9) 0.091(4) Uani 1 1 d U . .
H30 H 0.0334 -0.0243 0.9546 0.109 Uiso 1 1 calc R . .
C31 C 0.2990(9) 0.1823(7) 0.9583(7) 0.056(3) Uani 1 1 d U . .
C32 C 0.4645(9) 0.2583(7) 1.0030(6) 0.052(2) Uani 1 1 d U . .
C33 C 0.5075(9) 0.2060(7) 1.0111(6) 0.062(3) Uani 1 1 d U . .
H33 H 0.4743 0.1574 0.9840 0.075 Uiso 1 1 calc R . .
C34 C 0.6002(9) 0.2259(7) 1.0596(6) 0.062(3) Uani 1 1 d U . .
H34 H 0.6306 0.1914 1.0651 0.074 Uiso 1 1 calc R . .
C35 C 0.6460(9) 0.2972(7) 1.0992(6) 0.054(3) Uani 1 1 d U . .
H35 H 0.7081 0.3108 1.1324 0.065 Uiso 1 1 calc R . .
C36 C 0.6037(8) 0.3498(7) 1.0920(6) 0.046(2) Uani 1 1 d U . .
H36 H 0.6374 0.3981 1.1197 0.055 Uiso 1 1 calc R . .
C37 C 0.5107(8) 0.3308(6) 1.0434(5) 0.041(2) Uani 1 1 d U . .
C38 C 0.0330(9) 0.1480(7) 0.6709(6) 0.052(2) Uani 1 1 d U . .
C39 C -0.0837(8) 0.2033(7) 0.6656(6) 0.049(2) Uani 1 1 d U . .
C40 C -0.1592(8) 0.1382(7) 0.6442(6) 0.059(3) Uani 1 1 d U . .
H40 H -0.1504 0.0931 0.6514 0.071 Uiso 1 1 calc R . .
C41 C -0.2489(9) 0.1410(8) 0.6117(7) 0.069(3) Uani 1 1 d U . .
H41 H -0.3004 0.0977 0.5963 0.083 Uiso 1 1 calc R . .
C42 C -0.2597(9) 0.2090(8) 0.6028(6) 0.064(3) Uani 1 1 d U . .
H42 H -0.3191 0.2113 0.5805 0.077 Uiso 1 1 calc R . .
C43 C -0.1839(8) 0.2734(7) 0.6264(6) 0.056(3) Uani 1 1 d U . .
H43 H -0.1928 0.3188 0.6210 0.068 Uiso 1 1 calc R . .
C44 C -0.0965(8) 0.2717(7) 0.6576(5) 0.047(2) Uani 1 1 d U . .
C45 C -0.0049(8) 0.3957(7) 0.6506(6) 0.043(2) Uani 1 1 d U . .
C46 C 0.1214(7) 0.5136(6) 0.6699(5) 0.039(2) Uani 1 1 d U . .
C47 C 0.0836(8) 0.5338(7) 0.6046(6) 0.059(3) Uani 1 1 d U . .
H47 H 0.0251 0.5031 0.5697 0.071 Uiso 1 1 calc R . .
C48 C 0.1297(8) 0.5997(6) 0.5875(6) 0.056(3) Uani 1 1 d U . .
H48 H 0.1046 0.6100 0.5411 0.067 Uiso 1 1 calc R . .
C49 C 0.2107(8) 0.6469(7) 0.6405(6) 0.054(3) Uani 1 1 d U . .
C50 C 0.2492(8) 0.6270(7) 0.7075(6) 0.054(3) Uani 1 1 d U . .
H50 H 0.3059 0.6592 0.7436 0.065 Uiso 1 1 calc R . .
C51 C 0.2075(7) 0.5635(6) 0.7215(6) 0.045(3) Uani 1 1 d U . .
H51 H 0.2362 0.5520 0.7668 0.054 Uiso 1 1 calc R . .
C52 C 0.2176(10) 0.7397(8) 0.5679(7) 0.082(4) Uani 1 1 d U . .
H52A H 0.1515 0.7268 0.5523 0.099 Uiso 1 1 calc R . .
H52B H 0.2261 0.7138 0.5301 0.099 Uiso 1 1 calc R . .
C53 C 0.2600(11) 0.8213(8) 0.5762(8) 0.085(3) Uani 1 1 d U . .
H53A H 0.2262 0.8366 0.5321 0.102 Uiso 1 1 calc R . .
H53B H 0.2561 0.8475 0.6166 0.102 Uiso 1 1 calc R . .
C54 C 0.3988(13) 0.9208(8) 0.6036(9) 0.109(4) Uani 1 1 d U . .
H54A H 0.4104 0.9438 0.6518 0.131 Uiso 1 1 calc R . .
H54B H 0.3603 0.9424 0.5677 0.131 Uiso 1 1 calc R . .
C55 C 0.5002(13) 0.9356(9) 0.5983(10) 0.115(4) Uani 1 1 d U . .
H55A H 0.5352 0.9887 0.6113 0.139 Uiso 1 1 calc R . .
H55B H 0.5370 0.9114 0.6322 0.139 Uiso 1 1 calc R . .
C56 C 0.5874(15) 0.9090(14) 0.5298(11) 0.177(6) Uani 1 1 d U . .
H56A H 0.6252 0.9576 0.5288 0.212 Uiso 1 1 calc R . .
H56B H 0.6232 0.8891 0.5694 0.212 Uiso 1 1 calc R . .
C57 C 0.5379(15) 0.8554(14) 0.4570(12) 0.157(5) Uani 1 1 d U . .
H57A H 0.4857 0.8684 0.4251 0.188 Uiso 1 1 calc R . .
H57B H 0.5799 0.8601 0.4346 0.188 Uiso 1 1 calc R . .
C58 C 0.4675(15) 0.7409(13) 0.4020(11) 0.140(5) Uani 1 1 d U . .
H58A H 0.5095 0.7412 0.3804 0.168 Uiso 1 1 calc R . .
H58B H 0.4138 0.7507 0.3681 0.168 Uiso 1 1 calc R . .
C59 C 0.4400(15) 0.6671(14) 0.4303(12) 0.154(5) Uani 1 1 d U . .
H59A H 0.4283 0.6258 0.3935 0.185 Uiso 1 1 calc R . .
H59B H 0.4939 0.6691 0.4739 0.185 Uiso 1 1 calc R . .
C60 C 0.3872(15) 0.6815(13) 0.5238(11) 0.153(4) Uani 1 1 d U . .
H60A H 0.3954 0.7341 0.5274 0.183 Uiso 1 1 calc R . .
H60B H 0.3329 0.6579 0.5313 0.183 Uiso 1 1 calc R . .
C61 C 0.4628(16) 0.6754(12) 0.5808(11) 0.145(5) Uani 1 1 d U . .
H61A H 0.4561 0.6833 0.6255 0.174 Uiso 1 1 calc R . .
H61B H 0.5181 0.7147 0.5864 0.174 Uiso 1 1 calc R . .
C62 C 0.4335(12) 0.5480(10) 0.5973(8) 0.091(3) Uani 1 1 d U . .
C63 C 0.3906(10) 0.5538(8) 0.6398(7) 0.078(3) Uani 1 1 d U . .
H63 H 0.3820 0.5979 0.6516 0.094 Uiso 1 1 calc R . .
C64 C 0.3593(9) 0.4895(7) 0.6653(7) 0.062(3) Uani 1 1 d U . .
H64 H 0.3322 0.4929 0.6966 0.075 Uiso 1 1 calc R . .
C65 C 0.3666(8) 0.4233(7) 0.6469(6) 0.051(2) Uani 1 1 d U . .
C66 C 0.4112(9) 0.4208(7) 0.6028(6) 0.061(3) Uani 1 1 d U . .
H66 H 0.4183 0.3766 0.5889 0.073 Uiso 1 1 calc R . .
C67 C 0.4454(10) 0.4849(8) 0.5792(7) 0.077(3) Uani 1 1 d U . .
H67 H 0.4767 0.4835 0.5507 0.092 Uiso 1 1 calc R . .
C68 C 0.3128(9) 0.2932(8) 0.6505(7) 0.060(2) Uani 1 1 d U . .
C69 C 0.2510(9) 0.1653(7) 0.6713(7) 0.065(3) Uani 1 1 d U . .
C70 C 0.2955(10) 0.1291(8) 0.6433(8) 0.085(3) Uani 1 1 d U . .
H70 H 0.3455 0.1571 0.6359 0.102 Uiso 1 1 calc R . .
C71 C 0.2666(11) 0.0540(9) 0.6269(9) 0.099(4) Uani 1 1 d U . .
H71 H 0.2958 0.0298 0.6078 0.119 Uiso 1 1 calc R . .
C72 C 0.1932(11) 0.0142(9) 0.6389(9) 0.095(4) Uani 1 1 d U . .
H72 H 0.1744 -0.0376 0.6287 0.114 Uiso 1 1 calc R . .
C73 C 0.1448(10) 0.0475(7) 0.6658(8) 0.077(3) Uani 1 1 d U . .
H73 H 0.0946 0.0185 0.6723 0.093 Uiso 1 1 calc R . .
C74 C 0.1740(9) 0.1249(7) 0.6823(7) 0.062(3) Uani 1 1 d U . .
C75 C 0.2871(10) 0.3143(8) 1.0924(7) 0.070(3) Uani 1 1 d U . .
H75A H 0.2759 0.3374 1.0503 0.084 Uiso 1 1 calc R . .
H75B H 0.3076 0.2733 1.0848 0.084 Uiso 1 1 calc R . .
C76 C 0.3589(9) 0.3696(7) 1.1594(7) 0.065(3) Uani 1 1 d U . .
H76A H 0.3667 0.3477 1.2021 0.078 Uiso 1 1 calc R . .
H76B H 0.4179 0.3856 1.1570 0.078 Uiso 1 1 calc R . .
C77 C 0.3982(9) 0.4913(8) 1.2251(7) 0.067(3) Uani 1 1 d U . .
H77A H 0.4064 0.4752 1.2708 0.081 Uiso 1 1 calc R . .
H77B H 0.4573 0.5049 1.2229 0.081 Uiso 1 1 calc R . .
C78 C 0.3692(9) 0.5550(7) 1.2232(6) 0.063(3) Uani 1 1 d U . .
H78A H 0.3534 0.5681 1.1756 0.076 Uiso 1 1 calc R . .
H78B H 0.4184 0.5976 1.2600 0.076 Uiso 1 1 calc R . .
C79 C 0.2488(10) 0.5908(8) 1.2288(7) 0.071(3) Uani 1 1 d U . .
H79A H 0.2311 0.5988 1.1792 0.085 Uiso 1 1 calc R . .
H79B H 0.2946 0.6369 1.2621 0.085 Uiso 1 1 calc R . .
C80 C 0.1654(10) 0.5701(8) 1.2436(7) 0.071(3) Uani 1 1 d U . .
H80A H 0.1828 0.5610 1.2928 0.085 Uiso 1 1 calc R . .
H80B H 0.1417 0.6109 1.2401 0.085 Uiso 1 1 calc R . .
C81 C 0.0092(9) 0.4818(8) 1.1991(7) 0.068(3) Uani 1 1 d U . .
H81A H 0.0203 0.4674 1.2458 0.081 Uiso 1 1 calc R . .
H81B H -0.0131 0.5233 1.1978 0.081 Uiso 1 1 calc R . .
C82 C -0.0602(10) 0.4196(9) 1.1404(8) 0.078(3) Uani 1 1 d U . .
H82A H -0.1169 0.4037 1.1463 0.094 Uiso 1 1 calc R . .
H82B H -0.0741 0.4346 1.0937 0.094 Uiso 1 1 calc R . .
C83 C -0.0929(10) 0.2913(9) 1.0925(8) 0.087(3) Uani 1 1 d U . .
H83A H -0.1180 0.3001 1.0432 0.104 Uiso 1 1 calc R . .
H83B H -0.1436 0.2740 1.1059 0.104 Uiso 1 1 calc R . .
C84 C -0.0493(10) 0.2344(8) 1.0952(9) 0.089(3) Uani 1 1 d U . .
H84A H -0.0218 0.2272 1.1449 0.106 Uiso 1 1 calc R . .
H84B H -0.0958 0.1872 1.0644 0.106 Uiso 1 1 calc R . .
C85 C 0.0545(11) 0.2005(8) 1.0574(8) 0.086(3) Uani 1 1 d U . .
H85A H 0.0051 0.1606 1.0176 0.103 Uiso 1 1 calc R . .
H85B H 0.0752 0.1798 1.1008 0.103 Uiso 1 1 calc R . .
C86 C 0.1307(10) 0.2299(8) 1.0392(8) 0.079(3) Uani 1 1 d U . .
H86A H 0.1109 0.2508 0.9959 0.095 Uiso 1 1 calc R . .
H86B H 0.1525 0.1905 1.0295 0.095 Uiso 1 1 calc R . .
C87 C 0.236(2) 0.1533(15) 0.3512(14) 0.213(5) Uani 1 1 d DU . .
C88 C 0.169(2) 0.1093(15) 0.3731(15) 0.202(5) Uani 1 1 d DU . .
C89 C 0.072(2) 0.1199(15) 0.4336(14) 0.185(4) Uani 1 1 d U . .
C90 C 0.072(2) 0.0964(15) 0.4803(13) 0.193(5) Uani 1 1 d U . .
C91 C -0.0090(18) 0.1558(18) 0.4812(13) 0.203(5) Uani 1 1 d U . .
C92 C 0.0396(16) 0.2585(18) 0.5302(12) 0.173(4) Uani 1 1 d U . .
C93 C 0.1096(17) 0.3716(17) 0.5398(13) 0.171(4) Uani 1 1 d U . .
C94 C 0.128(2) 0.4281(17) 0.4860(14) 0.183(5) Uani 1 1 d U . .
C95 C 0.191(2) 0.4570(16) 0.4125(14) 0.201(5) Uani 1 1 d U . .
C96 C 0.232(2) 0.4093(16) 0.3972(15) 0.196(4) Uani 1 1 d U . .
C97 C 0.215(2) 0.312(2) 0.2839(15) 0.223(6) Uani 1 1 d U . .
C98 C 0.295(2) 0.302(2) 0.3406(14) 0.212(5) Uani 1 1 d U . .
C104 C 0.934(2) 0.3015(16) 0.2885(16) 0.243(10) Uani 1 1 d U . .
H10B H 0.9867 0.3006 0.2817 0.365 Uiso 1 1 calc R . .
H10C H 0.9533 0.3238 0.3384 0.365 Uiso 1 1 calc R . .
H10D H 0.9035 0.3302 0.2568 0.365 Uiso 1 1 calc R . .
C107 C 0.866(3) 0.2221(18) 0.270(2) 0.254(9) Uani 1 1 d U . .
H10E H 0.8443 0.2103 0.3071 0.305 Uiso 1 1 calc R . .
H10F H 0.8149 0.2078 0.2218 0.305 Uiso 1 1 calc R . .
C110 C 0.738(2) 0.0927(19) -0.039(3) 0.309(11) Uani 1 1 d U . .
C111 C 0.872(3) 0.1224(18) 0.2329(19) 0.262(10) Uani 1 1 d U . .
H11B H 0.8333 0.1243 0.1834 0.314 Uiso 1 1 calc R . .
H11C H 0.8347 0.0993 0.2565 0.314 Uiso 1 1 calc R . .
C112 C 0.958(5) 0.079(3) 0.237(4) 0.68(7) Uani 1 1 d U . .
H11D H 0.9871 0.0698 0.2856 1.017 Uiso 1 1 calc R . .
H11E H 1.0044 0.1113 0.2263 1.017 Uiso 1 1 calc R . .
H11F H 0.9276 0.0322 0.2025 1.017 Uiso 1 1 calc R . .
C115 C 0.696(3) 0.062(2) 0.005(3) 0.304(11) Uani 1 1 d U . .
C116 C 0.622(2) 0.0062(18) 0.002(2) 0.299(12) Uani 1 1 d U . .
K1 K 0.14194(18) 0.40664(14) 1.12467(14) 0.0472(7) Uani 1 1 d U . .
K2 K 0.1916(4) 0.2691(3) 0.4448(2) 0.1234(15) Uani 1 1 d U . .
N1 N 0.4250(6) 0.4845(5) 1.0399(4) 0.0375(19) Uani 1 1 d U . .
H1 H 0.3807 0.4600 0.9980 0.045 Uiso 1 1 calc R . .
N2 N 0.4619(6) 0.3815(5) 1.0313(4) 0.0375(19) Uani 1 1 d U . .
H2 H 0.4084 0.3661 0.9940 0.045 Uiso 1 1 calc R . .
N3 N 0.3676(7) 0.2367(5) 0.9510(5) 0.056(2) Uani 1 1 d U . .
H3A H 0.3526 0.2585 0.9147 0.067 Uiso 1 1 calc R . .
N4 N 0.2139(7) 0.1654(5) 0.8996(5) 0.059(3) Uani 1 1 d U . .
H4A H 0.2114 0.1874 0.8638 0.071 Uiso 1 1 calc R . .
N5 N 0.1178(6) 0.4114(5) 0.9263(5) 0.045(2) Uani 1 1 d U . .
H5A H 0.1389 0.3984 0.8973 0.054 Uiso 1 1 calc R . .
N6 N 0.2558(6) 0.5058(5) 0.9745(4) 0.043(2) Uani 1 1 d U . .
H6A H 0.2586 0.4909 0.9350 0.052 Uiso 1 1 calc R . .
N7 N 0.1276(7) 0.1619(5) 0.7050(5) 0.051(2) Uani 1 1 d U . .
H7 H 0.1602 0.1968 0.7437 0.061 Uiso 1 1 calc R . .
N8 N 0.0063(6) 0.2004(5) 0.6954(5) 0.048(2) Uani 1 1 d U . .
H8 H 0.0481 0.2349 0.7324 0.058 Uiso 1 1 calc R . .
N9 N -0.0172(6) 0.3376(5) 0.6841(4) 0.044(2) Uani 1 1 d U . .
H9 H 0.0275 0.3409 0.7256 0.053 Uiso 1 1 calc R . .
N10 N 0.0838(6) 0.4470(5) 0.6880(4) 0.041(2) Uani 1 1 d U . .
H10A H 0.1201 0.4367 0.7268 0.049 Uiso 1 1 calc R . .
N11 N 0.3351(6) 0.3635(6) 0.6764(5) 0.053(2) Uani 1 1 d U . .
H11A H 0.3299 0.3744 0.7157 0.064 Uiso 1 1 calc R . .
N12 N 0.2832(6) 0.2451(5) 0.6894(5) 0.053(2) Uani 1 1 d U . .
H12 H 0.2841 0.2648 0.7289 0.064 Uiso 1 1 calc R . .
O1 O 0.5579(4) 0.4783(4) 1.1292(3) 0.0371(18) Uani 1 1 d U . .
O2 O 0.1594(5) 0.4970(4) 1.0297(4) 0.0394(16) Uani 1 1 d U . .
O3 O -0.2510(6) 0.2432(5) 0.8480(5) 0.067(2) Uani 1 1 d U . .
O4 O -0.4248(7) 0.1301(6) 0.8121(7) 0.109(3) Uani 1 1 d U . .
O5 O -0.5586(10) -0.0114(8) 0.7962(9) 0.178(5) Uani 1 1 d U . .
O6 O -0.5023(11) -0.1284(8) 0.8023(9) 0.167(4) Uani 1 1 d U . .
O7 O -0.3345(10) -0.1239(8) 0.7912(7) 0.144(4) Uani 1 1 d U . .
O8 O -0.1207(9) -0.0296(7) 0.8755(7) 0.131(4) Uani 1 1 d U . .
O9 O 0.3154(6) 0.1510(4) 1.0100(4) 0.060(2) Uani 1 1 d U . .
O10 O -0.0202(5) 0.0938(4) 0.6222(4) 0.062(2) Uani 1 1 d U . .
O11 O -0.0655(5) 0.4036(4) 0.5965(4) 0.051(2) Uani 1 1 d U . .
O12 O 0.2568(6) 0.7153(5) 0.6336(4) 0.071(2) Uani 1 1 d U . .
O13 O 0.3517(8) 0.8395(5) 0.5894(5) 0.085(3) Uani 1 1 d U . .
O14 O 0.4822(10) 0.9077(6) 0.5291(7) 0.140(4) Uani 1 1 d U . .
O15 O 0.5070(10) 0.7843(10) 0.4635(8) 0.157(4) Uani 1 1 d U . .
O16 O 0.3657(10) 0.6500(9) 0.4466(7) 0.155(4) Uani 1 1 d U . .
O17 O 0.4759(9) 0.6057(7) 0.5726(6) 0.119(3) Uani 1 1 d U . .
O18 O 0.3159(7) 0.2684(5) 0.5931(5) 0.080(2) Uani 1 1 d U . .
O19 O 0.2045(6) 0.2875(5) 1.1012(5) 0.0657(19) Uani 1 1 d U . .
O20 O 0.3299(5) 0.4308(5) 1.1644(4) 0.0571(18) Uani 1 1 d U . .
O21 O 0.2878(6) 0.5337(5) 1.2379(4) 0.0608(19) Uani 1 1 d U . .
O22 O 0.0952(6) 0.5046(5) 1.1921(4) 0.0613(19) Uani 1 1 d U . .
O23 O -0.0250(6) 0.3594(6) 1.1423(5) 0.074(2) Uani 1 1 d U . .
O24 O 0.0196(7) 0.2577(5) 1.0706(5) 0.079(2) Uani 1 1 d U . .
O25 O 0.1393(4) 0.3394(4) 0.8009(3) 0.0435(18) Uani 1 1 d U . .
O26 O 0.2636(4) 0.2829(4) 0.8162(3) 0.0408(17) Uani 1 1 d U . .
O27 O 0.2925(4) 0.3866(4) 0.9131(3) 0.0437(19) Uani 1 1 d U . .
O28 O 0.2800(4) 0.4109(4) 0.7904(3) 0.0395(18) Uani 1 1 d U . .
H28 H 0.3302 0.4418 0.8192 0.059 Uiso 1 1 calc R . .
O30 O 0.2156(16) 0.2107(13) 0.2985(9) 0.232(5) Uani 1 1 d DU . .
O31 O 0.1505(14) 0.0866(9) 0.4357(9) 0.198(4) Uani 1 1 d U . .
O32 O 0.0707(11) 0.1952(11) 0.5016(8) 0.179(4) Uani 1 1 d U . .
O33 O 0.0762(11) 0.3153(11) 0.4920(8) 0.171(3) Uani 1 1 d U . .
O34 O 0.1819(13) 0.4152(10) 0.4660(9) 0.180(4) Uani 1 1 d U . .
O35 O 0.2454(14) 0.3890(12) 0.3433(11) 0.217(5) Uani 1 1 d U . .
O36 O 0.942(2) 0.1955(13) 0.2760(13) 0.251(9) Uani 1 1 d U . .
O37 O 0.1128(10) 0.2442(8) 0.3767(7) 0.145(3) Uani 1 1 d U . .
O40 O 0.7417(15) 0.1109(13) 0.0708(18) 0.309(10) Uani 1 1 d U . .
P1 P 0.24231(19) 0.35294(17) 0.83269(14) 0.0359(7) Uani 1 1 d U . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 O1 1.232(11) . ?
C1 N1 1.346(13) . ?
C1 N2 1.366(13) . ?
C2 C3 1.366(14) . ?
C2 C7 1.397(14) . ?
C2 N1 1.435(13) . ?
C3 C4 1.398(15) . ?
C3 H3 0.9300 . ?
C4 C5 1.395(15) . ?
C4 H4 0.9300 . ?
C5 C6 1.375(15) . ?
C5 H5 0.9300 . ?
C6 C7 1.357(15) . ?
C6 H6 0.9300 . ?
C7 N6 1.450(13) . ?
C8 O2 1.210(12) . ?
C8 N5 1.380(13) . ?
C8 N6 1.382(12) . ?
C8 K1 3.433(11) . ?
C9 C14 1.371(15) . ?
C9 C10 1.372(14) . ?
C9 N5 1.427(13) . ?
C10 C11 1.377(14) . ?
C10 H10 0.9300 . ?
C11 C12 1.396(15) . ?
C11 H11 0.9300 . ?
C12 C13 1.385(16) . ?
C12 O3 1.391(13) . ?
C13 C14 1.398(15) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C15 O3 1.439(14) . ?
C15 C16 1.473(19) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 O4 1.416(18) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 O4 1.470(19) . ?
C17 C18 1.59(3) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 O5 1.42(2) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 O5 1.38(2) . ?
C19 C20 1.47(3) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 O6 1.18(2) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 C22 1.24(3) . ?
C21 O6 1.49(3) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 O7 1.46(2) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 O7 1.197(19) . ?
C23 C24 1.46(2) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 O8 1.40(2) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C25 C26 1.34(2) . ?
C25 O8 1.368(17) . ?
C25 C30 1.41(2) . ?
C26 C27 1.343(17) . ?
C26 H26 0.9300 . ?
C27 C28 1.384(18) . ?
C27 H27 0.9300 . ?
C28 C29 1.372(17) . ?
C28 N4 1.427(14) . ?
C29 C30 1.441(18) . ?
C29 H29 0.9300 . ?
C30 H30 0.9300 . ?
C31 O9 1.224(12) . ?
C31 N4 1.373(14) . ?
C31 N3 1.376(13) . ?
C32 C33 1.377(17) . ?
C32 C37 1.387(15) . ?
C32 N3 1.452(14) . ?
C33 C34 1.384(16) . ?
C33 H33 0.9300 . ?
C34 C35 1.363(15) . ?
C34 H34 0.9300 . ?
C35 C36 1.374(16) . ?
C35 H35 0.9300 . ?
C36 C37 1.390(14) . ?
C36 H36 0.9300 . ?
C37 N2 1.416(14) . ?
C38 O10 1.216(13) . ?
C38 N8 1.352(15) . ?
C38 N7 1.385(14) . ?
C39 C40 1.385(14) . ?
C39 C44 1.398(16) . ?
C39 N8 1.402(14) . ?
C40 C41 1.399(17) . ?
C40 H40 0.9300 . ?
C41 C42 1.379(18) . ?
C41 H41 0.9300 . ?
C42 C43 1.375(15) . ?
C42 H42 0.9300 . ?
C43 C44 1.355(15) . ?
C43 H43 0.9300 . ?
C44 N9 1.419(13) . ?
C45 O11 1.219(12) . ?
C45 N9 1.354(13) . ?
C45 N10 1.379(13) . ?
C46 C47 1.363(14) . ?
C46 N10 1.394(13) . ?
C46 C51 1.398(14) . ?
C47 C48 1.423(15) . ?
C47 H47 0.9300 . ?
C48 C49 1.345(15) . ?
C48 H48 0.9300 . ?
C49 O12 1.364(13) . ?
C49 C50 1.390(15) . ?
C50 C51 1.329(14) . ?
C50 H50 0.9300 . ?
C51 H51 0.9300 . ?
C52 O12 1.415(14) . ?
C52 C53 1.485(17) . ?
C52 H52A 0.9700 . ?
C52 H52B 0.9700 . ?
C53 O13 1.381(16) . ?
C53 H53A 0.9700 . ?
C53 H53B 0.9700 . ?
C54 O13 1.475(15) . ?
C54 C55 1.69(2) . ?
C54 H54A 0.9700 . ?
C54 H54B 0.9700 . ?
C55 O14 1.355(17) . ?
C55 H55A 0.9700 . ?
C55 H55B 0.9700 . ?
C56 C57 1.50(3) . ?
C56 O14 1.75(2) . ?
C56 H56A 0.9700 . ?
C56 H56B 0.9700 . ?
C57 O15 1.35(2) . ?
C57 H57A 0.9700 . ?
C57 H57B 0.9700 . ?
C58 O15 1.26(2) . ?
C58 C59 1.58(3) . ?
C58 H58A 0.9700 . ?
C58 H58B 0.9700 . ?
C59 O16 1.37(2) . ?
C59 H59A 0.9700 . ?
C59 H59B 0.9700 . ?
C60 C61 1.38(2) . ?
C60 O16 1.51(2) . ?
C60 H60A 0.9700 . ?
C60 H60B 0.9700 . ?
C61 O17 1.42(2) . ?
C61 H61A 0.9700 . ?
C61 H61B 0.9700 . ?
C62 C67 1.33(2) . ?
C62 C63 1.35(2) . ?
C62 O17 1.373(17) . ?
C63 C64 1.412(17) . ?
C63 H63 0.9300 . ?
C64 C65 1.352(16) . ?
C64 H64 0.9300 . ?
C65 C66 1.388(15) . ?
C65 N11 1.396(14) . ?
C66 C67 1.401(16) . ?
C66 H66 0.9300 . ?
C67 H67 0.9300 . ?
C68 O18 1.261(13) . ?
C68 N11 1.300(14) . ?
C68 N12 1.369(14) . ?
C69 C70 1.399(18) . ?
C69 C74 1.413(17) . ?
C69 N12 1.431(15) . ?
C70 C71 1.348(18) . ?
C70 H70 0.9300 . ?
C71 C72 1.37(2) . ?
C71 H71 0.9300 . ?
C72 C73 1.407(19) . ?
C72 H72 0.9300 . ?
C73 C74 1.390(16) . ?
C73 H73 0.9300 . ?
C74 N7 1.374(15) . ?
C75 O19 1.419(14) . ?
C75 C76 1.480(17) . ?
C75 H75A 0.9700 . ?
C75 H75B 0.9700 . ?
C76 O20 1.407(14) . ?
C76 H76A 0.9700 . ?
C76 H76B 0.9700 . ?
C77 C78 1.435(17) . ?
C77 O20 1.447(14) . ?
C77 H77A 0.9700 . ?
C77 H77B 0.9700 . ?
C78 O21 1.465(14) . ?
C78 H78A 0.9700 . ?
C78 H78B 0.9700 . ?
C79 O21 1.415(15) . ?
C79 C80 1.496(17) . ?
C79 K1 3.529(14) . ?
C79 H79A 0.9700 . ?
C79 H79B 0.9700 . ?
C80 O22 1.428(14) . ?
C80 H80A 0.9700 . ?
C80 H80B 0.9700 . ?
C81 C82 1.449(17) . ?
C81 O22 1.449(13) . ?
C81 H81A 0.9700 . ?
C81 H81B 0.9700 . ?
C82 O23 1.436(15) . ?
C82 H82A 0.9700 . ?
C82 H82B 0.9700 . ?
C83 O23 1.437(15) . ?
C83 C84 1.472(19) . ?
C83 H83A 0.9700 . ?
C83 H83B 0.9700 . ?
C84 O24 1.409(15) . ?
C84 H84A 0.9700 . ?
C84 H84B 0.9700 . ?
C85 O24 1.440(16) . ?
C85 C86 1.443(18) . ?
C85 H85A 0.9700 . ?
C85 H85B 0.9700 . ?
C86 O19 1.455(15) . ?
C86 H86A 0.9700 . ?
C86 H86B 0.9700 . ?
C87 C88 1.436(18) . ?
C87 O30 1.600(18) . ?
C87 K2 3.26(2) . ?
C88 O31 1.50(3) . ?
C88 K2 3.15(3) . ?
C89 C90 1.08(3) . ?
C89 O31 1.61(3) . ?
C89 K2 2.91(3) . ?
C90 O31 1.92(4) . ?
C90 O32 1.92(3) . ?
C90 C91 2.01(4) . ?
C91 O32 1.21(2) . ?
C91 C92 1.92(4) . ?
C92 O33 1.51(3) . ?
C93 O33 1.23(2) . ?
C93 C94 1.65(4) . ?
C94 O34 1.21(3) . ?
C95 C96 1.38(4) . ?
C95 O34 1.43(3) . ?
C96 O35 1.26(3) . ?
C96 K2 2.91(3) . ?
C97 C98 1.45(4) . ?
C97 O35 1.65(3) . ?
C98 O30 1.76(3) . ?
C98 K2 3.24(2) . ?
C104 C107 1.53(4) . ?
C104 H10B 0.9600 . ?
C104 H10C 0.9600 . ?
C104 H10D 0.9600 . ?
C107 O36 1.48(4) . ?
C107 H10E 0.9700 . ?
C107 H10F 0.9700 . ?
C110 C115 1.42(5) . ?
C111 O36 1.47(3) . ?
C111 C112 1.84(5) . ?
C111 H11B 0.9700 . ?
C111 H11C 0.9700 . ?
C112 H11D 0.9600 . ?
C112 H11E 0.9600 . ?
C112 H11F 0.9600 . ?
C115 C116 1.35(4) . ?
C115 O40 1.35(5) . ?
K1 O22 2.723(9) . ?
K1 O2 2.729(7) . ?
K1 O20 2.804(8) . ?
K1 O24 2.818(9) . ?
K1 O23 2.860(9) . ?
K1 O19 2.861(9) . ?
K1 O21 2.918(8) . ?
K2 O37 1.407(13) . ?
K2 O33 2.800(16) . ?
K2 O32 2.811(16) . ?
K2 O34 2.864(18) . ?
K2 O18 2.908(11) . ?
K2 O30 3.335(16) . ?
K2 O31 3.337(17) . ?
N1 H1 0.8600 . ?
N2 H2 0.8600 . ?
N3 H3A 0.8600 . ?
N4 H4A 0.8600 . ?
N5 H5A 0.8600 . ?
N6 H6A 0.8600 . ?
N7 H7 0.8600 . ?
N8 H8 0.8600 . ?
N9 H9 0.8600 . ?
N10 H10A 0.8600 . ?
N11 H11A 0.8600 . ?
N12 H12 0.8600 . ?
O25 P1 1.513(7) . ?
O26 P1 1.535(8) . ?
O27 P1 1.502(6) . ?
O28 P1 1.592(7) . ?
O28 H28 0.8200 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 C1 N1 124.8(10) . . ?
O1 C1 N2 123.1(10) . . ?
N1 C1 N2 112.0(9) . . ?
C3 C2 C7 119.8(11) . . ?
C3 C2 N1 122.6(10) . . ?
C7 C2 N1 117.5(10) . . ?
C2 C3 C4 119.6(11) . . ?
C2 C3 H3 120.2 . . ?
C4 C3 H3 120.2 . . ?
C5 C4 C3 119.9(11) . . ?
C5 C4 H4 120.0 . . ?
C3 C4 H4 120.0 . . ?
C6 C5 C4 119.4(12) . . ?
C6 C5 H5 120.3 . . ?
C4 C5 H5 120.3 . . ?
C7 C6 C5 120.7(12) . . ?
C7 C6 H6 119.7 . . ?
C5 C6 H6 119.7 . . ?
C6 C7 C2 120.5(11) . . ?
C6 C7 N6 119.9(10) . . ?
C2 C7 N6 119.5(11) . . ?
O2 C8 N5 126.0(10) . . ?
O2 C8 N6 124.1(10) . . ?
N5 C8 N6 109.8(10) . . ?
O2 C8 K1 45.7(5) . . ?
N5 C8 K1 100.0(6) . . ?
N6 C8 K1 131.9(7) . . ?
C14 C9 C10 120.4(11) . . ?
C14 C9 N5 115.2(10) . . ?
C10 C9 N5 124.4(11) . . ?
C9 C10 C11 121.6(11) . . ?
C9 C10 H10 119.2 . . ?
C11 C10 H10 119.2 . . ?
C10 C11 C12 118.5(11) . . ?
C10 C11 H11 120.8 . . ?
C12 C11 H11 120.8 . . ?
C13 C12 O3 125.8(11) . . ?
C13 C12 C11 120.0(12) . . ?
O3 C12 C11 114.3(11) . . ?
C12 C13 C14 120.2(12) . . ?
C12 C13 H13 119.9 . . ?
C14 C13 H13 119.9 . . ?
C9 C14 C13 119.2(12) . . ?
C9 C14 H14 120.4 . . ?
C13 C14 H14 120.4 . . ?
O3 C15 C16 107.0(13) . . ?
O3 C15 H15A 110.3 . . ?
C16 C15 H15A 110.3 . . ?
O3 C15 H15B 110.3 . . ?
C16 C15 H15B 110.3 . . ?
H15A C15 H15B 108.6 . . ?
O4 C16 C15 110.0(14) . . ?
O4 C16 H16A 109.7 . . ?
C15 C16 H16A 109.7 . . ?
O4 C16 H16B 109.7 . . ?
C15 C16 H16B 109.7 . . ?
H16A C16 H16B 108.2 . . ?
O4 C17 C18 110.3(18) . . ?
O4 C17 H17A 109.6 . . ?
C18 C17 H17A 109.6 . . ?
O4 C17 H17B 109.6 . . ?
C18 C17 H17B 109.6 . . ?
H17A C17 H17B 108.1 . . ?
O5 C18 C17 89.8(16) . . ?
O5 C18 H18A 113.7 . . ?
C17 C18 H18A 113.7 . . ?
O5 C18 H18B 113.7 . . ?
C17 C18 H18B 113.7 . . ?
H18A C18 H18B 110.9 . . ?
O5 C19 C20 107.2(18) . . ?
O5 C19 H19A 110.3 . . ?
C20 C19 H19A 110.3 . . ?
O5 C19 H19B 110.3 . . ?
C20 C19 H19B 110.3 . . ?
H19A C19 H19B 108.5 . . ?
O6 C20 C19 121(2) . . ?
O6 C20 H20A 107.1 . . ?
C19 C20 H20A 107.1 . . ?
O6 C20 H20B 107.1 . . ?
C19 C20 H20B 107.1 . . ?
H20A C20 H20B 106.8 . . ?
C22 C21 O6 109(2) . . ?
C22 C21 H21A 109.8 . . ?
O6 C21 H21A 109.8 . . ?
C22 C21 H21B 109.8 . . ?
O6 C21 H21B 109.8 . . ?
H21A C21 H21B 108.3 . . ?
C21 C22 O7 118(2) . . ?
C21 C22 H22A 107.7 . . ?
O7 C22 H22A 107.7 . . ?
C21 C22 H22B 107.7 . . ?
O7 C22 H22B 107.7 . . ?
H22A C22 H22B 107.1 . . ?
O7 C23 C24 126(2) . . ?
O7 C23 H23A 105.8 . . ?
C24 C23 H23A 105.8 . . ?
O7 C23 H23B 105.8 . . ?
C24 C23 H23B 105.8 . . ?
H23A C23 H23B 106.2 . . ?
O8 C24 C23 111(2) . . ?
O8 C24 H24A 109.4 . . ?
C23 C24 H24A 109.4 . . ?
O8 C24 H24B 109.4 . . ?
C23 C24 H24B 109.4 . . ?
H24A C24 H24B 108.0 . . ?
C26 C25 O8 130.3(19) . . ?
C26 C25 C30 119.8(16) . . ?
O8 C25 C30 109.9(17) . . ?
C27 C26 C25 120.9(17) . . ?
C27 C26 H26 119.5 . . ?
C25 C26 H26 119.5 . . ?
C26 C27 C28 123.3(15) . . ?
C26 C27 H27 118.4 . . ?
C28 C27 H27 118.4 . . ?
C29 C28 C27 117.7(13) . . ?
C29 C28 N4 123.5(13) . . ?
C27 C28 N4 118.7(12) . . ?
C28 C29 C30 119.9(15) . . ?
C28 C29 H29 120.0 . . ?
C30 C29 H29 120.0 . . ?
C25 C30 C29 118.2(15) . . ?
C25 C30 H30 120.9 . . ?
C29 C30 H30 120.9 . . ?
O9 C31 N4 125.4(11) . . ?
O9 C31 N3 122.3(11) . . ?
N4 C31 N3 112.2(10) . . ?
C33 C32 C37 122.0(12) . . ?
C33 C32 N3 119.1(11) . . ?
C37 C32 N3 118.9(12) . . ?
C32 C33 C34 119.8(12) . . ?
C32 C33 H33 120.1 . . ?
C34 C33 H33 120.1 . . ?
C35 C34 C33 118.3(13) . . ?
C35 C34 H34 120.8 . . ?
C33 C34 H34 120.8 . . ?
C34 C35 C36 122.5(12) . . ?
C34 C35 H35 118.8 . . ?
C36 C35 H35 118.8 . . ?
C35 C36 C37 120.0(11) . . ?
C35 C36 H36 120.0 . . ?
C37 C36 H36 120.0 . . ?
C32 C37 C36 117.4(12) . . ?
C32 C37 N2 118.6(10) . . ?
C36 C37 N2 124.0(10) . . ?
O10 C38 N8 123.8(12) . . ?
O10 C38 N7 121.9(13) . . ?
N8 C38 N7 114.3(11) . . ?
C40 C39 C44 120.5(12) . . ?
C40 C39 N8 119.7(12) . . ?
C44 C39 N8 119.8(10) . . ?
C39 C40 C41 119.4(14) . . ?
C39 C40 H40 120.3 . . ?
C41 C40 H40 120.3 . . ?
C42 C41 C40 118.9(13) . . ?
C42 C41 H41 120.5 . . ?
C40 C41 H41 120.5 . . ?
C43 C42 C41 121.0(13) . . ?
C43 C42 H42 119.5 . . ?
C41 C42 H42 119.5 . . ?
C44 C43 C42 121.0(14) . . ?
C44 C43 H43 119.5 . . ?
C42 C43 H43 119.5 . . ?
C43 C44 C39 119.2(12) . . ?
C43 C44 N9 122.1(12) . . ?
C39 C44 N9 118.7(11) . . ?
O11 C45 N9 124.5(11) . . ?
O11 C45 N10 124.3(11) . . ?
N9 C45 N10 111.1(9) . . ?
C47 C46 N10 126.0(10) . . ?
C47 C46 C51 116.1(10) . . ?
N10 C46 C51 117.9(10) . . ?
C46 C47 C48 123.0(11) . . ?
C46 C47 H47 118.5 . . ?
C48 C47 H47 118.5 . . ?
C49 C48 C47 118.0(11) . . ?
C49 C48 H48 121.0 . . ?
C47 C48 H48 121.0 . . ?
C48 C49 O12 123.7(11) . . ?
C48 C49 C50 119.2(12) . . ?
O12 C49 C50 117.0(10) . . ?
C51 C50 C49 122.1(11) . . ?
C51 C50 H50 119.0 . . ?
C49 C50 H50 119.0 . . ?
C50 C51 C46 121.5(11) . . ?
C50 C51 H51 119.2 . . ?
C46 C51 H51 119.2 . . ?
O12 C52 C53 112.3(11) . . ?
O12 C52 H52A 109.1 . . ?
C53 C52 H52A 109.1 . . ?
O12 C52 H52B 109.1 . . ?
C53 C52 H52B 109.1 . . ?
H52A C52 H52B 107.9 . . ?
O13 C53 C52 109.9(14) . . ?
O13 C53 H53A 109.7 . . ?
C52 C53 H53A 109.7 . . ?
O13 C53 H53B 109.7 . . ?
C52 C53 H53B 109.7 . . ?
H53A C53 H53B 108.2 . . ?
O13 C54 C55 107.9(13) . . ?
O13 C54 H54A 110.1 . . ?
C55 C54 H54A 110.1 . . ?
O13 C54 H54B 110.1 . . ?
C55 C54 H54B 110.1 . . ?
H54A C54 H54B 108.4 . . ?
O14 C55 C54 109.2(15) . . ?
O14 C55 H55A 109.8 . . ?
C54 C55 H55A 109.8 . . ?
O14 C55 H55B 109.8 . . ?
C54 C55 H55B 109.8 . . ?
H55A C55 H55B 108.3 . . ?
C57 C56 O14 91.8(15) . . ?
C57 C56 H56A 113.3 . . ?
O14 C56 H56A 113.3 . . ?
C57 C56 H56B 113.3 . . ?
O14 C56 H56B 113.3 . . ?
H56A C56 H56B 110.7 . . ?
O15 C57 C56 112(2) . . ?
O15 C57 H57A 109.2 . . ?
C56 C57 H57A 109.2 . . ?
O15 C57 H57B 109.2 . . ?
C56 C57 H57B 109.2 . . ?
H57A C57 H57B 107.9 . . ?
O15 C58 C59 96.1(18) . . ?
O15 C58 H58A 112.5 . . ?
C59 C58 H58A 112.5 . . ?
O15 C58 H58B 112.5 . . ?
C59 C58 H58B 112.5 . . ?
H58A C58 H58B 110.1 . . ?
O16 C59 C58 120(2) . . ?
O16 C59 H59A 107.4 . . ?
C58 C59 H59A 107.4 . . ?
O16 C59 H59B 107.4 . . ?
C58 C59 H59B 107.4 . . ?
H59A C59 H59B 106.9 . . ?
C61 C60 O16 119.0(19) . . ?
C61 C60 H60A 107.6 . . ?
O16 C60 H60A 107.6 . . ?
C61 C60 H60B 107.6 . . ?
O16 C60 H60B 107.6 . . ?
H60A C60 H60B 107.0 . . ?
C60 C61 O17 114.8(19) . . ?
C60 C61 H61A 108.6 . . ?
O17 C61 H61A 108.6 . . ?
C60 C61 H61B 108.6 . . ?
O17 C61 H61B 108.6 . . ?
H61A C61 H61B 107.5 . . ?
C67 C62 C63 122.3(16) . . ?
C67 C62 O17 112.1(17) . . ?
C63 C62 O17 125.4(17) . . ?
C62 C63 C64 116.7(15) . . ?
C62 C63 H63 121.7 . . ?
C64 C63 H63 121.7 . . ?
C65 C64 C63 123.7(14) . . ?
C65 C64 H64 118.1 . . ?
C63 C64 H64 118.1 . . ?
C64 C65 C66 116.9(12) . . ?
C64 C65 N11 119.1(12) . . ?
C66 C65 N11 123.9(12) . . ?
C65 C66 C67 119.9(14) . . ?
C65 C66 H66 120.0 . . ?
C67 C66 H66 120.0 . . ?
C62 C67 C66 120.4(15) . . ?
C62 C67 H67 119.8 . . ?
C66 C67 H67 119.8 . . ?
O18 C68 N11 124.2(12) . . ?
O18 C68 N12 120.3(13) . . ?
N11 C68 N12 115.5(11) . . ?
C70 C69 C74 121.5(13) . . ?
C70 C69 N12 120.1(12) . . ?
C74 C69 N12 118.4(12) . . ?
C71 C70 C69 120.7(15) . . ?
C71 C70 H70 119.7 . . ?
C69 C70 H70 119.7 . . ?
C70 C71 C72 118.4(17) . . ?
C70 C71 H71 120.8 . . ?
C72 C71 H71 120.8 . . ?
C71 C72 C73 123.5(15) . . ?
C71 C72 H72 118.2 . . ?
C73 C72 H72 118.2 . . ?
C74 C73 C72 118.2(14) . . ?
C74 C73 H73 120.9 . . ?
C72 C73 H73 120.9 . . ?
N7 C74 C73 122.0(13) . . ?
N7 C74 C69 120.2(12) . . ?
C73 C74 C69 117.7(14) . . ?
O19 C75 C76 108.2(11) . . ?
O19 C75 H75A 110.1 . . ?
C76 C75 H75A 110.1 . . ?
O19 C75 H75B 110.1 . . ?
C76 C75 H75B 110.1 . . ?
H75A C75 H75B 108.4 . . ?
O20 C76 C75 107.9(11) . . ?
O20 C76 H76A 110.1 . . ?
C75 C76 H76A 110.1 . . ?
O20 C76 H76B 110.1 . . ?
C75 C76 H76B 110.1 . . ?
H76A C76 H76B 108.4 . . ?
C78 C77 O20 110.6(11) . . ?
C78 C77 H77A 109.5 . . ?
O20 C77 H77A 109.5 . . ?
C78 C77 H77B 109.5 . . ?
O20 C77 H77B 109.5 . . ?
H77A C77 H77B 108.1 . . ?
C77 C78 O21 106.3(10) . . ?
C77 C78 H78A 110.5 . . ?
O21 C78 H78A 110.5 . . ?
C77 C78 H78B 110.5 . . ?
O21 C78 H78B 110.5 . . ?
H78A C78 H78B 108.7 . . ?
O21 C79 C80 110.5(11) . . ?
O21 C79 K1 53.5(6) . . ?
C80 C79 K1 82.8(8) . . ?
O21 C79 H79A 109.5 . . ?
C80 C79 H79A 109.5 . . ?
K1 C79 H79A 77.8 . . ?
O21 C79 H79B 109.5 . . ?
C80 C79 H79B 109.5 . . ?
K1 C79 H79B 162.6 . . ?
H79A C79 H79B 108.1 . . ?
O22 C80 C79 110.1(11) . . ?
O22 C80 H80A 109.6 . . ?
C79 C80 H80A 109.6 . . ?
O22 C80 H80B 109.6 . . ?
C79 C80 H80B 109.6 . . ?
H80A C80 H80B 108.2 . . ?
C82 C81 O22 110.4(11) . . ?
C82 C81 H81A 109.6 . . ?
O22 C81 H81A 109.6 . . ?
C82 C81 H81B 109.6 . . ?
O22 C81 H81B 109.6 . . ?
H81A C81 H81B 108.1 . . ?
O23 C82 C81 108.7(12) . . ?
O23 C82 H82A 109.9 . . ?
C81 C82 H82A 109.9 . . ?
O23 C82 H82B 109.9 . . ?
C81 C82 H82B 109.9 . . ?
H82A C82 H82B 108.3 . . ?
O23 C83 C84 109.5(13) . . ?
O23 C83 H83A 109.8 . . ?
C84 C83 H83A 109.8 . . ?
O23 C83 H83B 109.8 . . ?
C84 C83 H83B 109.8 . . ?
H83A C83 H83B 108.2 . . ?
O24 C84 C83 109.3(11) . . ?
O24 C84 H84A 109.8 . . ?
C83 C84 H84A 109.8 . . ?
O24 C84 H84B 109.8 . . ?
C83 C84 H84B 109.8 . . ?
H84A C84 H84B 108.3 . . ?
O24 C85 C86 111.2(11) . . ?
O24 C85 H85A 109.4 . . ?
C86 C85 H85A 109.4 . . ?
O24 C85 H85B 109.4 . . ?
C86 C85 H85B 109.4 . . ?
H85A C85 H85B 108.0 . . ?
C85 C86 O19 107.7(12) . . ?
C85 C86 H86A 110.2 . . ?
O19 C86 H86A 110.2 . . ?
C85 C86 H86B 110.2 . . ?
O19 C86 H86B 110.2 . . ?
H86A C86 H86B 108.5 . . ?
C88 C87 O30 124(3) . . ?
C88 C87 K2 72.8(15) . . ?
O30 C87 K2 78.5(11) . . ?
C87 C88 O31 146(3) . . ?
C87 C88 K2 81.4(16) . . ?
O31 C88 K2 83.7(12) . . ?
C90 C89 O31 89(3) . . ?
C90 C89 K2 124(2) . . ?
O31 C89 K2 90.4(13) . . ?
C89 C90 O31 57(2) . . ?
C89 C90 O32 75(3) . . ?
O31 C90 O32 116.0(15) . . ?
C89 C90 C91 84(3) . . ?
O31 C90 C91 140.1(17) . . ?
O32 C90 C91 35.6(10) . . ?
O32 C91 C92 56.7(17) . . ?
O32 C91 C90 68(2) . . ?
C92 C91 C90 123.2(17) . . ?
O33 C92 C91 116.5(18) . . ?
O33 C93 C94 94(2) . . ?
O34 C94 C93 109(3) . . ?
C96 C95 O34 86(2) . . ?
O35 C96 C95 135(3) . . ?
O35 C96 K2 100.1(19) . . ?
C95 C96 K2 115(2) . . ?
C98 C97 O35 84(2) . . ?
C97 C98 O30 76(2) . . ?
C97 C98 K2 91.6(18) . . ?
O30 C98 K2 77.6(10) . . ?
C107 C104 H10B 109.5 . . ?
C107 C104 H10C 109.5 . . ?
H10B C104 H10C 109.5 . . ?
C107 C104 H10D 109.5 . . ?
H10B C104 H10D 109.5 . . ?
H10C C104 H10D 109.5 . . ?
O36 C107 C104 88(3) . . ?
O36 C107 H10E 114.0 . . ?
C104 C107 H10E 114.0 . . ?
O36 C107 H10F 114.0 . . ?
C104 C107 H10F 114.0 . . ?
H10E C107 H10F 111.2 . . ?
O36 C111 C112 95(3) . . ?
O36 C111 H11B 112.8 . . ?
C112 C111 H11B 112.8 . . ?
O36 C111 H11C 112.8 . . ?
C112 C111 H11C 112.8 . . ?
H11B C111 H11C 110.3 . . ?
C111 C112 H11D 109.5 . . ?
C111 C112 H11E 109.5 . . ?
H11D C112 H11E 109.5 . . ?
C111 C112 H11F 109.5 . . ?
H11D C112 H11F 109.5 . . ?
H11E C112 H11F 109.5 . . ?
C116 C115 O40 112(5) . . ?
C116 C115 C110 141(5) . . ?
O40 C115 C110 106(3) . . ?
O22 K1 O2 90.8(2) . . ?
O22 K1 O20 119.2(3) . . ?
O2 K1 O20 83.5(2) . . ?
O22 K1 O24 118.1(3) . . ?
O2 K1 O24 119.9(3) . . ?
O20 K1 O24 116.7(3) . . ?
O22 K1 O23 59.0(3) . . ?
O2 K1 O23 120.7(2) . . ?
O20 K1 O23 154.9(2) . . ?
O24 K1 O23 59.1(3) . . ?
O22 K1 O19 160.0(2) . . ?
O2 K1 O19 108.0(2) . . ?
O20 K1 O19 58.3(3) . . ?
O24 K1 O19 58.5(3) . . ?
O23 K1 O19 113.7(3) . . ?
O22 K1 O21 60.4(3) . . ?
O2 K1 O21 85.0(2) . . ?
O20 K1 O21 58.8(3) . . ?
O24 K1 O21 154.8(3) . . ?
O23 K1 O21 113.1(3) . . ?
O19 K1 O21 113.2(3) . . ?
O22 K1 C8 109.3(3) . . ?
O2 K1 C8 18.5(2) . . ?
O20 K1 C8 76.1(2) . . ?
O24 K1 C8 107.8(3) . . ?
O23 K1 C8 129.0(3) . . ?
O19 K1 C8 89.8(3) . . ?
O21 K1 C8 95.4(3) . . ?
O22 K1 C79 42.7(3) . . ?
O2 K1 C79 73.9(3) . . ?
O20 K1 C79 78.3(3) . . ?
O24 K1 C79 159.3(3) . . ?
O23 K1 C79 101.1(3) . . ?
O19 K1 C79 135.4(3) . . ?
O21 K1 C79 22.9(3) . . ?
C8 K1 C79 89.2(3) . . ?
O37 K2 O33 84.0(7) . . ?
O37 K2 O32 85.6(7) . . ?
O33 K2 O32 48.4(6) . . ?
O37 K2 O34 93.7(7) . . ?
O33 K2 O34 51.3(6) . . ?
O32 K2 O34 99.3(6) . . ?
O37 K2 C96 84.7(8) . . ?
O33 K2 C96 87.8(9) . . ?
O32 K2 C96 135.9(9) . . ?
O34 K2 C96 38.9(8) . . ?
O37 K2 O18 158.7(7) . . ?
O33 K2 O18 92.1(4) . . ?
O32 K2 O18 76.4(4) . . ?
O34 K2 O18 100.2(4) . . ?
C96 K2 O18 116.1(6) . . ?
O37 K2 C89 69.3(8) . . ?
O33 K2 C89 84.0(8) . . ?
O32 K2 C89 39.7(7) . . ?
O34 K2 C89 134.2(8) . . ?
C96 K2 C89 153.4(8) . . ?
O18 K2 C89 89.5(6) . . ?
O37 K2 C88 70.9(8) . . ?
O33 K2 C88 130.4(7) . . ?
O32 K2 C88 86.6(7) . . ?
O34 K2 C88 163.1(7) . . ?
C96 K2 C88 129.5(9) . . ?
O18 K2 C88 96.5(6) . . ?
C89 K2 C88 47.5(9) . . ?
O37 K2 C98 81.4(8) . . ?
O33 K2 C98 142.6(8) . . ?
O32 K2 C98 160.9(8) . . ?
O34 K2 C98 95.5(8) . . ?
C96 K2 C98 56.7(9) . . ?
O18 K2 C98 112.9(6) . . ?
C89 K2 C98 121.7(9) . . ?
C88 K2 C98 76.0(8) . . ?
O37 K2 C87 75.8(8) . . ?
O33 K2 C87 153.7(7) . . ?
O32 K2 C87 112.4(7) . . ?
O34 K2 C87 145.4(7) . . ?
C96 K2 C87 106.6(9) . . ?
O18 K2 C87 100.6(5) . . ?
C89 K2 C87 73.3(8) . . ?
C88 K2 C87 25.8(4) . . ?
C98 K2 C87 50.8(8) . . ?
O37 K2 O30 61.7(7) . . ?
O33 K2 O30 144.6(5) . . ?
O32 K2 O30 129.8(6) . . ?
O34 K2 O30 118.4(6) . . ?
C96 K2 O30 80.9(8) . . ?
O18 K2 O30 123.0(5) . . ?
C89 K2 O30 91.2(7) . . ?
C88 K2 O30 48.7(6) . . ?
C98 K2 O30 31.0(6) . . ?
C87 K2 O30 28.0(3) . . ?
O37 K2 O31 82.8(7) . . ?
O33 K2 O31 111.1(6) . . ?
O32 K2 O31 63.3(6) . . ?
O34 K2 O31 162.4(6) . . ?
C96 K2 O31 156.0(8) . . ?
O18 K2 O31 79.1(4) . . ?
C89 K2 O31 28.9(7) . . ?
C88 K2 O31 26.5(5) . . ?
C98 K2 O31 101.0(8) . . ?
C87 K2 O31 50.3(6) . . ?
O30 K2 O31 75.1(5) . . ?
C1 N1 C2 130.9(9) . . ?
C1 N1 H1 114.6 . . ?
C2 N1 H1 114.6 . . ?
C1 N2 C37 129.0(9) . . ?
C1 N2 H2 115.5 . . ?
C37 N2 H2 115.5 . . ?
C31 N3 C32 121.8(10) . . ?
C31 N3 H3A 119.1 . . ?
C32 N3 H3A 119.1 . . ?
C31 N4 C28 124.7(10) . . ?
C31 N4 H4A 117.6 . . ?
C28 N4 H4A 117.6 . . ?
C8 N5 C9 126.0(10) . . ?
C8 N5 H5A 117.0 . . ?
C9 N5 H5A 117.0 . . ?
C8 N6 C7 121.7(9) . . ?
C8 N6 H6A 119.1 . . ?
C7 N6 H6A 119.1 . . ?
C74 N7 C38 125.7(11) . . ?
C74 N7 H7 117.2 . . ?
C38 N7 H7 117.2 . . ?
C38 N8 C39 125.6(10) . . ?
C38 N8 H8 117.2 . . ?
C39 N8 H8 117.2 . . ?
C45 N9 C44 126.4(9) . . ?
C45 N9 H9 116.8 . . ?
C44 N9 H9 116.8 . . ?
C45 N10 C46 127.3(9) . . ?
C45 N10 H10A 116.4 . . ?
C46 N10 H10A 116.4 . . ?
C68 N11 C65 126.6(11) . . ?
C68 N11 H11A 116.7 . . ?
C65 N11 H11A 116.7 . . ?
C68 N12 C69 126.7(11) . . ?
C68 N12 H12 116.6 . . ?
C69 N12 H12 116.6 . . ?
C8 O2 K1 115.8(7) . . ?
C12 O3 C15 115.1(10) . . ?
C16 O4 C17 119.3(15) . . ?
C19 O5 C18 101.8(17) . . ?
C20 O6 C21 121.2(19) . . ?
C23 O7 C22 120.7(18) . . ?
C25 O8 C24 112.8(17) . . ?
C49 O12 C52 119.0(10) . . ?
C53 O13 C54 112.0(13) . . ?
C55 O14 C56 107.6(15) . . ?
C58 O15 C57 111(2) . . ?
C59 O16 C60 115.6(18) . . ?
C62 O17 C61 119.7(17) . . ?
C68 O18 K2 125.7(9) . . ?
C75 O19 C86 112.3(10) . . ?
C75 O19 K1 111.1(7) . . ?
C86 O19 K1 109.8(8) . . ?
C76 O20 C77 113.0(10) . . ?
C76 O20 K1 119.7(7) . . ?
C77 O20 K1 117.9(7) . . ?
C79 O21 C78 109.7(10) . . ?
C79 O21 K1 103.6(7) . . ?
C78 O21 K1 109.1(7) . . ?
C80 O22 C81 114.7(10) . . ?
C80 O22 K1 120.1(7) . . ?
C81 O22 K1 121.4(8) . . ?
C82 O23 C83 113.4(11) . . ?
C82 O23 K1 109.8(7) . . ?
C83 O23 K1 113.5(8) . . ?
C84 O24 C85 114.1(11) . . ?
C84 O24 K1 117.5(9) . . ?
C85 O24 K1 118.9(8) . . ?
P1 O28 H28 109.5 . . ?
C87 O30 C98 111.8(19) . . ?
C87 O30 K2 73.5(11) . . ?
C98 O30 K2 71.3(9) . . ?
C88 O31 C89 104(2) . . ?
C88 O31 C90 138(2) . . ?
C89 O31 C90 34.3(11) . . ?
C88 O31 K2 69.9(12) . . ?
C89 O31 K2 60.7(11) . . ?
C90 O31 K2 82.4(11) . . ?
C91 O32 C90 76(2) . . ?
C91 O32 K2 140.2(16) . . ?
C90 O32 K2 98.2(11) . . ?
C93 O33 C92 100(2) . . ?
C93 O33 K2 119.5(17) . . ?
C92 O33 K2 109.2(14) . . ?
C94 O34 C95 111(3) . . ?
C94 O34 K2 123(2) . . ?
C95 O34 K2 115.2(16) . . ?
C96 O35 C97 139(2) . . ?
C96 O35 K2 58.3(15) . . ?
C97 O35 K2 83.7(11) . . ?
C111 O36 C107 89(3) . . ?
O27 P1 O25 113.0(4) . . ?
O27 P1 O26 110.7(4) . . ?
O25 P1 O26 112.8(4) . . ?
O27 P1 O28 108.7(4) . . ?
O25 P1 O28 104.8(4) . . ?
O26 P1 O28 106.3(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
C7 C2 C3 C4 1.0(15) . . . . ?
N1 C2 C3 C4 177.5(9) . . . . ?
C2 C3 C4 C5 -1.0(16) . . . . ?
C3 C4 C5 C6 -0.2(16) . . . . ?
C4 C5 C6 C7 1.3(16) . . . . ?
C5 C6 C7 C2 -1.2(16) . . . . ?
C5 C6 C7 N6 178.7(9) . . . . ?
C3 C2 C7 C6 0.0(15) . . . . ?
N1 C2 C7 C6 -176.6(9) . . . . ?
C3 C2 C7 N6 -179.9(9) . . . . ?
N1 C2 C7 N6 3.5(13) . . . . ?
C14 C9 C10 C11 -1.9(18) . . . . ?
N5 C9 C10 C11 175.0(10) . . . . ?
C9 C10 C11 C12 -2.0(17) . . . . ?
C10 C11 C12 C13 5.0(18) . . . . ?
C10 C11 C12 O3 -176.7(10) . . . . ?
O3 C12 C13 C14 177.7(11) . . . . ?
C11 C12 C13 C14 -4(2) . . . . ?
C10 C9 C14 C13 2.8(18) . . . . ?
N5 C9 C14 C13 -174.3(10) . . . . ?
C12 C13 C14 C9 0(2) . . . . ?
O3 C15 C16 O4 -71.2(16) . . . . ?
O4 C17 C18 O5 -89.0(18) . . . . ?
O5 C19 C20 O6 48(4) . . . . ?
O6 C21 C22 O7 -72(3) . . . . ?
O7 C23 C24 O8 -94(3) . . . . ?
O8 C25 C26 C27 178.8(14) . . . . ?
C30 C25 C26 C27 2(2) . . . . ?
C25 C26 C27 C28 2(2) . . . . ?
C26 C27 C28 C29 -4(2) . . . . ?
C26 C27 C28 N4 179.7(12) . . . . ?
C27 C28 C29 C30 1(2) . . . . ?
N4 C28 C29 C30 177.3(12) . . . . ?
C26 C25 C30 C29 -4(2) . . . . ?
O8 C25 C30 C29 178.1(12) . . . . ?
C28 C29 C30 C25 3(2) . . . . ?
C37 C32 C33 C34 -1.6(19) . . . . ?
N3 C32 C33 C34 179.1(11) . . . . ?
C32 C33 C34 C35 1.2(19) . . . . ?
C33 C34 C35 C36 -0.8(18) . . . . ?
C34 C35 C36 C37 0.7(17) . . . . ?
C33 C32 C37 C36 1.4(17) . . . . ?
N3 C32 C37 C36 -179.2(9) . . . . ?
C33 C32 C37 N2 179.3(10) . . . . ?
N3 C32 C37 N2 -1.4(15) . . . . ?
C35 C36 C37 C32 -1.0(16) . . . . ?
C35 C36 C37 N2 -178.7(10) . . . . ?
C44 C39 C40 C41 2.6(16) . . . . ?
N8 C39 C40 C41 -177.3(10) . . . . ?
C39 C40 C41 C42 -1.0(18) . . . . ?
C40 C41 C42 C43 -1.0(18) . . . . ?
C41 C42 C43 C44 1.5(18) . . . . ?
C42 C43 C44 C39 0.0(16) . . . . ?
C42 C43 C44 N9 -178.3(10) . . . . ?
C40 C39 C44 C43 -2.1(16) . . . . ?
N8 C39 C44 C43 177.8(10) . . . . ?
C40 C39 C44 N9 176.3(9) . . . . ?
N8 C39 C44 N9 -3.8(15) . . . . ?
N10 C46 C47 C48 -174.2(12) . . . . ?
C51 C46 C47 C48 2.9(18) . . . . ?
C46 C47 C48 C49 -5(2) . . . . ?
C47 C48 C49 O12 -173.0(12) . . . . ?
C47 C48 C49 C50 4.5(19) . . . . ?
C48 C49 C50 C51 -1(2) . . . . ?
O12 C49 C50 C51 176.2(12) . . . . ?
C49 C50 C51 C46 -1(2) . . . . ?
C47 C46 C51 C50 0.4(17) . . . . ?
N10 C46 C51 C50 177.8(11) . . . . ?
O12 C52 C53 O13 66.3(15) . . . . ?
O13 C54 C55 O14 64.1(17) . . . . ?
O14 C56 C57 O15 -80(2) . . . . ?
O15 C58 C59 O16 78(2) . . . . ?
O16 C60 C61 O17 -40(3) . . . . ?
C67 C62 C63 C64 1(2) . . . . ?
O17 C62 C63 C64 -173.9(14) . . . . ?
C62 C63 C64 C65 -3(2) . . . . ?
C63 C64 C65 C66 2.9(19) . . . . ?
C63 C64 C65 N11 178.7(11) . . . . ?
C64 C65 C66 C67 -0.5(19) . . . . ?
N11 C65 C66 C67 -176.1(12) . . . . ?
C63 C62 C67 C66 2(3) . . . . ?
O17 C62 C67 C66 176.8(12) . . . . ?
C65 C66 C67 C62 -2(2) . . . . ?
C74 C69 C70 C71 -1(2) . . . . ?
N12 C69 C70 C71 179.1(14) . . . . ?
C69 C70 C71 C72 -1(2) . . . . ?
C70 C71 C72 C73 2(3) . . . . ?
C71 C72 C73 C74 -1(2) . . . . ?
C72 C73 C74 N7 176.4(13) . . . . ?
C72 C73 C74 C69 0(2) . . . . ?
C70 C69 C74 N7 -175.4(13) . . . . ?
N12 C69 C74 N7 4.6(19) . . . . ?
C70 C69 C74 C73 1(2) . . . . ?
N12 C69 C74 C73 -178.7(12) . . . . ?
O19 C75 C76 O20 -65.0(12) . . . . ?
O20 C77 C78 O21 67.6(12) . . . . ?
O21 C79 C80 O22 -62.8(14) . . . . ?
K1 C79 C80 O22 -16.2(9) . . . . ?
O22 C81 C82 O23 58.0(14) . . . . ?
O23 C83 C84 O24 -63.7(15) . . . . ?
O24 C85 C86 O19 61.1(16) . . . . ?
O30 C87 C88 O31 -128(4) . . . . ?
K2 C87 C88 O31 -65(4) . . . . ?
O30 C87 C88 K2 -63(2) . . . . ?
K2 C89 C90 O31 -89(3) . . . . ?
O31 C89 C90 O32 135.7(15) . . . . ?
K2 C89 C90 O32 46(3) . . . . ?
O31 C89 C90 C91 170.8(15) . . . . ?
K2 C89 C90 C91 81(3) . . . . ?
C89 C90 C91 O32 -72(2) . . . . ?
O31 C90 C91 O32 -60(3) . . . . ?
C89 C90 C91 C92 -86(3) . . . . ?
O31 C90 C91 C92 -74(3) . . . . ?
O32 C90 C91 C92 -13.8(15) . . . . ?
O32 C91 C92 O33 62(2) . . . . ?
C90 C91 C92 O33 77(3) . . . . ?
O33 C93 C94 O34 -62(3) . . . . ?
O34 C95 C96 O35 158(4) . . . . ?
O34 C95 C96 K2 20(2) . . . . ?
O35 C97 C98 O30 146.4(15) . . . . ?
O35 C97 C98 K2 69.7(13) . . . . ?
O2 C8 K1 O22 4.4(8) . . . . ?
N5 C8 K1 O22 -127.1(7) . . . . ?
N6 C8 K1 O22 104.6(10) . . . . ?
N5 C8 K1 O2 -131.5(11) . . . . ?
N6 C8 K1 O2 100.2(13) . . . . ?
O2 C8 K1 O20 -112.1(8) . . . . ?
N5 C8 K1 O20 116.4(7) . . . . ?
N6 C8 K1 O20 -11.9(10) . . . . ?
O2 C8 K1 O24 133.9(7) . . . . ?
N5 C8 K1 O24 2.4(7) . . . . ?
N6 C8 K1 O24 -125.9(10) . . . . ?
O2 C8 K1 O23 69.6(8) . . . . ?
N5 C8 K1 O23 -61.9(8) . . . . ?
N6 C8 K1 O23 169.8(9) . . . . ?
O2 C8 K1 O19 -169.4(7) . . . . ?
N5 C8 K1 O19 59.1(7) . . . . ?
N6 C8 K1 O19 -69.3(10) . . . . ?
O2 C8 K1 O21 -56.1(7) . . . . ?
N5 C8 K1 O21 172.4(7) . . . . ?
N6 C8 K1 O21 44.1(11) . . . . ?
O2 C8 K1 C79 -34.0(7) . . . . ?
N5 C8 K1 C79 -165.5(7) . . . . ?
N6 C8 K1 C79 66.2(11) . . . . ?
O21 C79 K1 O22 133.9(9) . . . . ?
C80 C79 K1 O22 11.7(7) . . . . ?
O21 C79 K1 O2 -116.6(7) . . . . ?
C80 C79 K1 O2 121.2(8) . . . . ?
O21 C79 K1 O20 -30.0(7) . . . . ?
C80 C79 K1 O20 -152.2(8) . . . . ?
O21 C79 K1 O24 108.5(10) . . . . ?
C80 C79 K1 O24 -13.8(14) . . . . ?
O21 C79 K1 O23 124.4(7) . . . . ?
C80 C79 K1 O23 2.2(8) . . . . ?
O21 C79 K1 O19 -17.1(9) . . . . ?
C80 C79 K1 O19 -139.3(7) . . . . ?
C80 C79 K1 O21 -122.2(11) . . . . ?
O21 C79 K1 C8 -105.9(7) . . . . ?
C80 C79 K1 C8 131.8(8) . . . . ?
O35 C96 K2 O37 -65(2) . . . . ?
C95 C96 K2 O37 87(2) . . . . ?
O35 C96 K2 O33 -149(2) . . . . ?
C95 C96 K2 O33 3(2) . . . . ?
O35 C96 K2 O32 -142.5(18) . . . . ?
C95 C96 K2 O32 9(3) . . . . ?
O35 C96 K2 O34 -167(3) . . . . ?
C95 C96 K2 O34 -15.8(18) . . . . ?
O35 C96 K2 O18 120.0(18) . . . . ?
C95 C96 K2 O18 -89(2) . . . . ?
O35 C96 K2 C89 -77(3) . . . . ?
C95 C96 K2 C89 75(3) . . . . ?
O35 C96 K2 C88 -5(3) . . . . ?
C95 C96 K2 C88 147(2) . . . . ?
O35 C96 K2 C98 18.7(18) . . . . ?
C95 C96 K2 C98 170(3) . . . . ?
O35 C96 K2 C87 9(2) . . . . ?
C95 C96 K2 C87 160(2) . . . . ?
O35 C96 K2 O30 -2.4(19) . . . . ?
C95 C96 K2 O30 149(2) . . . . ?
O35 C96 K2 O31 -6(3) . . . . ?
C95 C96 K2 O31 145.7(19) . . . . ?
C90 C89 K2 O37 -157(4) . . . . ?
O31 C89 K2 O37 114.1(14) . . . . ?
C90 C89 K2 O33 -72(4) . . . . ?
O31 C89 K2 O33 -160.0(12) . . . . ?
C90 C89 K2 O32 -48(4) . . . . ?
O31 C89 K2 O32 -136.8(17) . . . . ?
C90 C89 K2 O34 -83(4) . . . . ?
O31 C89 K2 O34 -171.7(9) . . . . ?
C90 C89 K2 C96 -144(4) . . . . ?
O31 C89 K2 C96 127(2) . . . . ?
C90 C89 K2 O18 21(4) . . . . ?
O31 C89 K2 O18 -67.8(12) . . . . ?
C90 C89 K2 C88 120(4) . . . . ?
O31 C89 K2 C88 31.5(11) . . . . ?
C90 C89 K2 C98 138(4) . . . . ?
O31 C89 K2 C98 49.1(15) . . . . ?
C90 C89 K2 C87 122(4) . . . . ?
O31 C89 K2 C87 33.3(12) . . . . ?
C90 C89 K2 O30 144(4) . . . . ?
O31 C89 K2 O30 55.2(12) . . . . ?
C90 C89 K2 O31 88(4) . . . . ?
C87 C88 K2 O37 96.9(19) . . . . ?
O31 C88 K2 O37 -113.5(16) . . . . ?
C87 C88 K2 O33 160.8(15) . . . . ?
O31 C88 K2 O33 -49.5(18) . . . . ?
C87 C88 K2 O32 -176.7(18) . . . . ?
O31 C88 K2 O32 -27.0(14) . . . . ?
C87 C88 K2 O34 72(3) . . . . ?
O31 C88 K2 O34 -138(2) . . . . ?
C87 C88 K2 C96 31(2) . . . . ?
O31 C88 K2 C96 -179.2(14) . . . . ?
C87 C88 K2 O18 -100.8(18) . . . . ?
O31 C88 K2 O18 48.8(15) . . . . ?
C87 C88 K2 C89 176(2) . . . . ?
O31 C88 K2 C89 -34.5(13) . . . . ?
C87 C88 K2 C98 11.2(18) . . . . ?
O31 C88 K2 C98 160.8(16) . . . . ?
O31 C88 K2 C87 150(3) . . . . ?
C87 C88 K2 O30 28.2(16) . . . . ?
O31 C88 K2 O30 178(2) . . . . ?
C87 C88 K2 O31 -150(3) . . . . ?
C97 C98 K2 O37 28(2) . . . . ?
O30 C98 K2 O37 -47.1(14) . . . . ?
C97 C98 K2 O33 -41(3) . . . . ?
O30 C98 K2 O33 -115.4(15) . . . . ?
C97 C98 K2 O32 75(3) . . . . ?
O30 C98 K2 O32 0(3) . . . . ?
C97 C98 K2 O34 -65(2) . . . . ?
O30 C98 K2 O34 -140.0(13) . . . . ?
C97 C98 K2 C96 -62(2) . . . . ?
O30 C98 K2 C96 -136.4(17) . . . . ?
C97 C98 K2 O18 -169(2) . . . . ?
O30 C98 K2 O18 116.4(12) . . . . ?
C97 C98 K2 C89 87(2) . . . . ?
O30 C98 K2 C89 11.9(18) . . . . ?
C97 C98 K2 C88 100(2) . . . . ?
O30 C98 K2 C88 25.2(14) . . . . ?
C97 C98 K2 C87 106(2) . . . . ?
O30 C98 K2 C87 31.5(12) . . . . ?
C97 C98 K2 O30 75(2) . . . . ?
C97 C98 K2 O31 109(2) . . . . ?
O30 C98 K2 O31 33.8(14) . . . . ?
C88 C87 K2 O37 -75.4(19) . . . . ?
O30 C87 K2 O37 55.5(15) . . . . ?
C88 C87 K2 O33 -34(3) . . . . ?
O30 C87 K2 O33 96.6(19) . . . . ?
C88 C87 K2 O32 4(2) . . . . ?
O30 C87 K2 O32 134.5(14) . . . . ?
C88 C87 K2 O34 -150.9(16) . . . . ?
O30 C87 K2 O34 -20(2) . . . . ?
C88 C87 K2 C96 -155.4(18) . . . . ?
O30 C87 K2 C96 -24.4(17) . . . . ?
C88 C87 K2 O18 83.1(18) . . . . ?
O30 C87 K2 O18 -146.0(14) . . . . ?
C88 C87 K2 C89 -3.2(18) . . . . ?
O30 C87 K2 C89 127.7(16) . . . . ?
O30 C87 K2 C88 131(3) . . . . ?
C88 C87 K2 C98 -166(2) . . . . ?
O30 C87 K2 C98 -35.0(13) . . . . ?
C88 C87 K2 O30 -131(3) . . . . ?
C88 C87 K2 O31 17.0(16) . . . . ?
O30 C87 K2 O31 147.9(18) . . . . ?
O1 C1 N1 C2 -2.3(16) . . . . ?
N2 C1 N1 C2 173.4(9) . . . . ?
C3 C2 N1 C1 19.0(16) . . . . ?
C7 C2 N1 C1 -164.5(9) . . . . ?
O1 C1 N2 C37 -7.5(16) . . . . ?
N1 C1 N2 C37 176.8(9) . . . . ?
C32 C37 N2 C1 170.2(10) . . . . ?
C36 C37 N2 C1 -12.1(16) . . . . ?
O9 C31 N3 C32 2.5(19) . . . . ?
N4 C31 N3 C32 -173.9(11) . . . . ?
C33 C32 N3 C31 61.9(16) . . . . ?
C37 C32 N3 C31 -117.4(12) . . . . ?
O9 C31 N4 C28 7(2) . . . . ?
N3 C31 N4 C28 -176.5(11) . . . . ?
C29 C28 N4 C31 -21(2) . . . . ?
C27 C28 N4 C31 155.1(13) . . . . ?
O2 C8 N5 C9 3.2(19) . . . . ?
N6 C8 N5 C9 -173.7(9) . . . . ?
K1 C8 N5 C9 44.7(11) . . . . ?
C14 C9 N5 C8 -163.9(11) . . . . ?
C10 C9 N5 C8 19.1(18) . . . . ?
O2 C8 N6 C7 12.0(17) . . . . ?
N5 C8 N6 C7 -171.1(9) . . . . ?
K1 C8 N6 C7 -46.3(15) . . . . ?
C6 C7 N6 C8 -62.8(14) . . . . ?
C2 C7 N6 C8 117.1(11) . . . . ?
C73 C74 N7 C38 -49.8(19) . . . . ?
C69 C74 N7 C38 126.8(13) . . . . ?
O10 C38 N7 C74 10.1(18) . . . . ?
N8 C38 N7 C74 -168.3(11) . . . . ?
O10 C38 N8 C39 -4.8(18) . . . . ?
N7 C38 N8 C39 173.7(9) . . . . ?
C40 C39 N8 C38 41.6(16) . . . . ?
C44 C39 N8 C38 -138.3(12) . . . . ?
O11 C45 N9 C44 9.4(19) . . . . ?
N10 C45 N9 C44 -173.9(10) . . . . ?
C43 C44 N9 C45 -42.9(16) . . . . ?
C39 C44 N9 C45 138.8(12) . . . . ?
O11 C45 N10 C46 -3.1(18) . . . . ?
N9 C45 N10 C46 -179.9(10) . . . . ?
C47 C46 N10 C45 -13.6(18) . . . . ?
C51 C46 N10 C45 169.3(10) . . . . ?
O18 C68 N11 C65 -1(2) . . . . ?
N12 C68 N11 C65 -179.6(11) . . . . ?
C64 C65 N11 C68 159.4(13) . . . . ?
C66 C65 N11 C68 -25(2) . . . . ?
O18 C68 N12 C69 -2(2) . . . . ?
N11 C68 N12 C69 177.1(12) . . . . ?
C70 C69 N12 C68 40(2) . . . . ?
C74 C69 N12 C68 -139.6(13) . . . . ?
N5 C8 O2 K1 65.8(13) . . . . ?
N6 C8 O2 K1 -117.8(10) . . . . ?
O22 K1 O2 C8 -175.8(7) . . . . ?
O20 K1 O2 C8 64.8(7) . . . . ?
O24 K1 O2 C8 -52.3(8) . . . . ?
O23 K1 O2 C8 -122.1(7) . . . . ?
O19 K1 O2 C8 11.1(8) . . . . ?
O21 K1 O2 C8 124.0(7) . . . . ?
C79 K1 O2 C8 144.4(8) . . . . ?
C13 C12 O3 C15 -12.5(19) . . . . ?
C11 C12 O3 C15 169.3(11) . . . . ?
C16 C15 O3 C12 -164.2(12) . . . . ?
C15 C16 O4 C17 -177.8(14) . . . . ?
C18 C17 O4 C16 164.0(14) . . . . ?
C20 C19 O5 C18 -155(2) . . . . ?
C17 C18 O5 C19 -168.8(17) . . . . ?
C19 C20 O6 C21 -175(2) . . . . ?
C22 C21 O6 C20 -156(3) . . . . ?
C24 C23 O7 C22 168(2) . . . . ?
C21 C22 O7 C23 110(3) . . . . ?
C26 C25 O8 C24 -10(2) . . . . ?
C30 C25 O8 C24 167.3(15) . . . . ?
C23 C24 O8 C25 179.3(15) . . . . ?
C48 C49 O12 C52 1.1(19) . . . . ?
C50 C49 O12 C52 -176.4(12) . . . . ?
C53 C52 O12 C49 163.3(12) . . . . ?
C52 C53 O13 C54 -175.7(11) . . . . ?
C55 C54 O13 C53 -166.3(12) . . . . ?
C54 C55 O14 C56 -169.6(13) . . . . ?
C57 C56 O14 C55 163.4(16) . . . . ?
C59 C58 O15 C57 -178.6(18) . . . . ?
C56 C57 O15 C58 -178.9(19) . . . . ?
C58 C59 O16 C60 -88(2) . . . . ?
C61 C60 O16 C59 -46(3) . . . . ?
C67 C62 O17 C61 173.9(15) . . . . ?
C63 C62 O17 C61 -11(3) . . . . ?
C60 C61 O17 C62 -89(2) . . . . ?
N11 C68 O18 K2 -70.3(16) . . . . ?
N12 C68 O18 K2 108.5(12) . . . . ?
O37 K2 O18 C68 -88(2) . . . . ?
O33 K2 O18 C68 -8.6(11) . . . . ?
O32 K2 O18 C68 -54.8(11) . . . . ?
O34 K2 O18 C68 42.4(11) . . . . ?
C96 K2 O18 C68 80.0(13) . . . . ?
C89 K2 O18 C68 -92.6(12) . . . . ?
C88 K2 O18 C68 -139.6(11) . . . . ?
C98 K2 O18 C68 142.9(12) . . . . ?
C87 K2 O18 C68 -165.4(11) . . . . ?
O30 K2 O18 C68 176.3(10) . . . . ?
O31 K2 O18 C68 -119.7(11) . . . . ?
C76 C75 O19 C86 -177.2(10) . . . . ?
C76 C75 O19 K1 59.3(11) . . . . ?
C85 C86 O19 C75 173.2(11) . . . . ?
C85 C86 O19 K1 -62.6(12) . . . . ?
O22 K1 O19 C75 -116.4(10) . . . . ?
O2 K1 O19 C75 42.9(8) . . . . ?
O20 K1 O19 C75 -27.3(7) . . . . ?
O24 K1 O19 C75 157.5(9) . . . . ?
O23 K1 O19 C75 179.7(8) . . . . ?
O21 K1 O19 C75 -49.4(8) . . . . ?
C8 K1 O19 C75 46.4(8) . . . . ?
C79 K1 O19 C75 -42.2(9) . . . . ?
O22 K1 O19 C86 118.8(10) . . . . ?
O2 K1 O19 C86 -82.0(7) . . . . ?
O20 K1 O19 C86 -152.2(8) . . . . ?
O24 K1 O19 C86 32.6(7) . . . . ?
O23 K1 O19 C86 54.8(8) . . . . ?
O21 K1 O19 C86 -174.2(7) . . . . ?
C8 K1 O19 C86 -78.5(7) . . . . ?
C79 K1 O19 C86 -167.1(7) . . . . ?
C75 C76 O20 C77 -175.7(9) . . . . ?
C75 C76 O20 K1 38.7(11) . . . . ?
C78 C77 O20 C76 174.0(10) . . . . ?
C78 C77 O20 K1 -39.7(12) . . . . ?
O22 K1 O20 C76 149.9(7) . . . . ?
O2 K1 O20 C76 -122.8(8) . . . . ?
O24 K1 O20 C76 -2.5(8) . . . . ?
O23 K1 O20 C76 71.2(11) . . . . ?
O19 K1 O20 C76 -7.1(7) . . . . ?
O21 K1 O20 C76 149.1(8) . . . . ?
C8 K1 O20 C76 -105.6(8) . . . . ?
C79 K1 O20 C76 162.3(8) . . . . ?
O22 K1 O20 C77 5.9(8) . . . . ?
O2 K1 O20 C77 93.2(7) . . . . ?
O24 K1 O20 C77 -146.5(7) . . . . ?
O23 K1 O20 C77 -72.7(10) . . . . ?
O19 K1 O20 C77 -151.1(8) . . . . ?
O21 K1 O20 C77 5.1(7) . . . . ?
C8 K1 O20 C77 110.4(8) . . . . ?
C79 K1 O20 C77 18.3(7) . . . . ?
C80 C79 O21 C78 180.0(10) . . . . ?
K1 C79 O21 C78 116.4(8) . . . . ?
C80 C79 O21 K1 63.6(10) . . . . ?
C77 C78 O21 C79 -173.5(10) . . . . ?
C77 C78 O21 K1 -60.7(10) . . . . ?
O22 K1 O21 C79 -34.2(7) . . . . ?
O2 K1 O21 C79 59.6(7) . . . . ?
O20 K1 O21 C79 145.1(8) . . . . ?
O24 K1 O21 C79 -128.0(9) . . . . ?
O23 K1 O21 C79 -61.7(8) . . . . ?
O19 K1 O21 C79 167.0(7) . . . . ?
C8 K1 O21 C79 75.0(7) . . . . ?
O22 K1 O21 C78 -150.9(7) . . . . ?
O2 K1 O21 C78 -57.1(7) . . . . ?
O20 K1 O21 C78 28.3(7) . . . . ?
O24 K1 O21 C78 115.3(8) . . . . ?
O23 K1 O21 C78 -178.5(7) . . . . ?
O19 K1 O21 C78 50.3(7) . . . . ?
C8 K1 O21 C78 -41.8(7) . . . . ?
C79 K1 O21 C78 -116.7(10) . . . . ?
C79 C80 O22 C81 -177.0(10) . . . . ?
C79 C80 O22 K1 24.5(13) . . . . ?
C82 C81 O22 C80 174.5(11) . . . . ?
C82 C81 O22 K1 -27.3(14) . . . . ?
O2 K1 O22 C80 -79.1(8) . . . . ?
O20 K1 O22 C80 4.0(8) . . . . ?
O24 K1 O22 C80 156.0(7) . . . . ?
O23 K1 O22 C80 154.9(8) . . . . ?
O19 K1 O22 C80 81.2(11) . . . . ?
O21 K1 O22 C80 4.7(7) . . . . ?
C8 K1 O22 C80 -80.5(8) . . . . ?
C79 K1 O22 C80 -14.1(8) . . . . ?
O2 K1 O22 C81 123.9(8) . . . . ?
O20 K1 O22 C81 -153.0(7) . . . . ?
O24 K1 O22 C81 -1.0(9) . . . . ?
O23 K1 O22 C81 -2.1(7) . . . . ?
O19 K1 O22 C81 -75.8(12) . . . . ?
O21 K1 O22 C81 -152.3(8) . . . . ?
C8 K1 O22 C81 122.5(8) . . . . ?
C79 K1 O22 C81 -171.1(9) . . . . ?
C81 C82 O23 C83 172.2(10) . . . . ?
C81 C82 O23 K1 -59.7(11) . . . . ?
C84 C83 O23 C82 176.7(11) . . . . ?
C84 C83 O23 K1 50.6(12) . . . . ?
O22 K1 O23 C82 31.4(8) . . . . ?
O2 K1 O23 C82 -38.8(9) . . . . ?
O20 K1 O23 C82 124.9(9) . . . . ?
O24 K1 O23 C82 -147.5(9) . . . . ?
O19 K1 O23 C82 -169.6(8) . . . . ?
O21 K1 O23 C82 59.4(8) . . . . ?
C8 K1 O23 C82 -59.0(9) . . . . ?
C79 K1 O23 C82 39.0(8) . . . . ?
O22 K1 O23 C83 159.4(9) . . . . ?
O2 K1 O23 C83 89.2(9) . . . . ?
O20 K1 O23 C83 -107.1(10) . . . . ?
O24 K1 O23 C83 -19.5(8) . . . . ?
O19 K1 O23 C83 -41.5(9) . . . . ?
O21 K1 O23 C83 -172.6(8) . . . . ?
C8 K1 O23 C83 69.0(9) . . . . ?
C79 K1 O23 C83 167.0(8) . . . . ?
C83 C84 O24 C85 -168.7(12) . . . . ?
C83 C84 O24 K1 45.3(15) . . . . ?
C86 C85 O24 C84 -174.5(13) . . . . ?
C86 C85 O24 K1 -29.0(15) . . . . ?
O22 K1 O24 C84 -15.1(10) . . . . ?
O2 K1 O24 C84 -124.1(9) . . . . ?
O20 K1 O24 C84 137.6(9) . . . . ?
O23 K1 O24 C84 -14.1(9) . . . . ?
O19 K1 O24 C84 142.2(10) . . . . ?
O21 K1 O24 C84 64.6(13) . . . . ?
C8 K1 O24 C84 -139.4(9) . . . . ?
C79 K1 O24 C84 4.2(15) . . . . ?
O22 K1 O24 C85 -159.4(8) . . . . ?
O2 K1 O24 C85 91.5(9) . . . . ?
O20 K1 O24 C85 -6.7(10) . . . . ?
O23 K1 O24 C85 -158.4(10) . . . . ?
O19 K1 O24 C85 -2.2(8) . . . . ?
O21 K1 O24 C85 -79.7(11) . . . . ?
C8 K1 O24 C85 76.3(9) . . . . ?
C79 K1 O24 C85 -140.1(10) . . . . ?
C88 C87 O30 C98 122(3) . . . . ?
K2 C87 O30 C98 61.4(16) . . . . ?
C88 C87 O30 K2 60(2) . . . . ?
C97 C98 O30 C87 -158(2) . . . . ?
K2 C98 O30 C87 -62.7(17) . . . . ?
C97 C98 O30 K2 -94.9(17) . . . . ?
O37 K2 O30 C87 -114.8(17) . . . . ?
O33 K2 O30 C87 -130.6(16) . . . . ?
O32 K2 O30 C87 -59.2(17) . . . . ?
O34 K2 O30 C87 167.2(14) . . . . ?
C96 K2 O30 C87 156.3(17) . . . . ?
O18 K2 O30 C87 41.0(16) . . . . ?
C89 K2 O30 C87 -49.2(16) . . . . ?
C88 K2 O30 C87 -26.0(14) . . . . ?
C98 K2 O30 C87 121(2) . . . . ?
O31 K2 O30 C87 -25.0(15) . . . . ?
O37 K2 O30 C98 124.6(16) . . . . ?
O33 K2 O30 C98 108.8(16) . . . . ?
O32 K2 O30 C98 -179.8(13) . . . . ?
O34 K2 O30 C98 46.6(15) . . . . ?
C96 K2 O30 C98 35.7(15) . . . . ?
O18 K2 O30 C98 -79.6(14) . . . . ?
C89 K2 O30 C98 -169.9(15) . . . . ?
C88 K2 O30 C98 -146.6(18) . . . . ?
C87 K2 O30 C98 -121(2) . . . . ?
O31 K2 O30 C98 -145.6(15) . . . . ?
C87 C88 O31 C89 115(5) . . . . ?
K2 C88 O31 C89 51.0(14) . . . . ?
C87 C88 O31 C90 115(5) . . . . ?
K2 C88 O31 C90 51(2) . . . . ?
C87 C88 O31 K2 64(4) . . . . ?
C90 C89 O31 C88 180(2) . . . . ?
K2 C89 O31 C88 -56.8(15) . . . . ?
K2 C89 O31 C90 124(2) . . . . ?
C90 C89 O31 K2 -124(2) . . . . ?
C89 C90 O31 C88 -1(3) . . . . ?
O32 C90 O31 C88 -49(3) . . . . ?
C91 C90 O31 C88 -15(4) . . . . ?
O32 C90 O31 C89 -49(2) . . . . ?
C91 C90 O31 C89 -14(2) . . . . ?
C89 C90 O31 K2 47(2) . . . . ?
O32 C90 O31 K2 -1.5(14) . . . . ?
C91 C90 O31 K2 33(2) . . . . ?
O37 K2 O31 C88 60.9(16) . . . . ?
O33 K2 O31 C88 141.6(15) . . . . ?
O32 K2 O31 C88 149.5(16) . . . . ?
O34 K2 O31 C88 140.3(18) . . . . ?
C96 K2 O31 C88 2(3) . . . . ?
O18 K2 O31 C88 -130.4(15) . . . . ?
C89 K2 O31 C88 120(2) . . . . ?
C98 K2 O31 C88 -18.9(16) . . . . ?
C87 K2 O31 C88 -16.6(16) . . . . ?
O30 K2 O31 C88 -1.7(15) . . . . ?
O37 K2 O31 C89 -59.4(14) . . . . ?
O33 K2 O31 C89 21.4(13) . . . . ?
O32 K2 O31 C89 29.3(12) . . . . ?
O34 K2 O31 C89 20(2) . . . . ?
C96 K2 O31 C89 -119(2) . . . . ?
O18 K2 O31 C89 109.4(13) . . . . ?
C88 K2 O31 C89 -120(2) . . . . ?
C98 K2 O31 C89 -139.1(13) . . . . ?
C87 K2 O31 C89 -136.8(15) . . . . ?
O30 K2 O31 C89 -121.9(13) . . . . ?
O37 K2 O31 C90 -87.6(11) . . . . ?
O33 K2 O31 C90 -6.8(11) . . . . ?
O32 K2 O31 C90 1.1(10) . . . . ?
O34 K2 O31 C90 -8(2) . . . . ?
C96 K2 O31 C90 -146.8(18) . . . . ?
O18 K2 O31 C90 81.2(10) . . . . ?
C89 K2 O31 C90 -28.2(13) . . . . ?
C88 K2 O31 C90 -148(2) . . . . ?
C98 K2 O31 C90 -167.3(11) . . . . ?
C87 K2 O31 C90 -165.0(13) . . . . ?
O30 K2 O31 C90 -150.1(11) . . . . ?
C92 C91 O32 C90 166.2(15) . . . . ?
C92 C91 O32 K2 -107(3) . . . . ?
C90 C91 O32 K2 86(3) . . . . ?
C89 C90 O32 C91 101(3) . . . . ?
O31 C90 O32 C91 142(2) . . . . ?
C89 C90 O32 K2 -39(2) . . . . ?
O31 C90 O32 K2 1.8(17) . . . . ?
C91 C90 O32 K2 -139.8(16) . . . . ?
O37 K2 O32 C91 5(4) . . . . ?
O33 K2 O32 C91 91(4) . . . . ?
O34 K2 O32 C91 98(4) . . . . ?
C96 K2 O32 C91 82(4) . . . . ?
O18 K2 O32 C91 -164(4) . . . . ?
C89 K2 O32 C91 -58(4) . . . . ?
C88 K2 O32 C91 -66(4) . . . . ?
C98 K2 O32 C91 -42(5) . . . . ?
C87 K2 O32 C91 -68(4) . . . . ?
O30 K2 O32 C91 -42(4) . . . . ?
O31 K2 O32 C91 -79(4) . . . . ?
O37 K2 O32 C90 83.1(12) . . . . ?
O33 K2 O32 C90 169.1(12) . . . . ?
O34 K2 O32 C90 176.1(10) . . . . ?
C96 K2 O32 C90 160.8(12) . . . . ?
O18 K2 O32 C90 -85.5(10) . . . . ?
C89 K2 O32 C90 20.7(12) . . . . ?
C88 K2 O32 C90 12.0(11) . . . . ?
C98 K2 O32 C90 36(3) . . . . ?
C87 K2 O32 C90 10.5(12) . . . . ?
O30 K2 O32 C90 36.4(12) . . . . ?
O31 K2 O32 C90 -1.1(10) . . . . ?
C94 C93 O33 C92 -170.4(17) . . . . ?
C94 C93 O33 K2 71(2) . . . . ?
C91 C92 O33 C93 -173(2) . . . . ?
C91 C92 O33 K2 -47(2) . . . . ?
O37 K2 O33 C93 -147(2) . . . . ?
O32 K2 O33 C93 124(2) . . . . ?
O34 K2 O33 C93 -47(2) . . . . ?
C96 K2 O33 C93 -62(2) . . . . ?
O18 K2 O33 C93 54(2) . . . . ?
C89 K2 O33 C93 144(2) . . . . ?
C88 K2 O33 C93 155(2) . . . . ?
C98 K2 O33 C93 -79(2) . . . . ?
C87 K2 O33 C93 173(2) . . . . ?
O30 K2 O33 C93 -133(2) . . . . ?
O31 K2 O33 C93 133(2) . . . . ?
O37 K2 O33 C92 99.6(14) . . . . ?
O32 K2 O33 C92 10.3(12) . . . . ?
O34 K2 O33 C92 -160.8(15) . . . . ?
C96 K2 O33 C92 -175.4(14) . . . . ?
O18 K2 O33 C92 -59.4(13) . . . . ?
C89 K2 O33 C92 29.9(14) . . . . ?
C88 K2 O33 C92 41.0(16) . . . . ?
C98 K2 O33 C92 167.1(14) . . . . ?
C87 K2 O33 C92 59.9(19) . . . . ?
O30 K2 O33 C92 113.6(14) . . . . ?
O31 K2 O33 C92 19.7(14) . . . . ?
C93 C94 O34 C95 173.1(18) . . . . ?
C93 C94 O34 K2 32(3) . . . . ?
C96 C95 O34 C94 -165(2) . . . . ?
C96 C95 O34 K2 -20(2) . . . . ?
O37 K2 O34 C94 79(2) . . . . ?
O33 K2 O34 C94 -1(2) . . . . ?
O32 K2 O34 C94 -8(2) . . . . ?
C96 K2 O34 C94 155(3) . . . . ?
O18 K2 O34 C94 -85(2) . . . . ?
C89 K2 O34 C94 14(2) . . . . ?
C88 K2 O34 C94 102(3) . . . . ?
C98 K2 O34 C94 160(2) . . . . ?
C87 K2 O34 C94 149(2) . . . . ?
O30 K2 O34 C94 138(2) . . . . ?
O31 K2 O34 C94 1(3) . . . . ?
O37 K2 O34 C95 -61.6(18) . . . . ?
O33 K2 O34 C95 -140.9(18) . . . . ?
O32 K2 O34 C95 -147.7(17) . . . . ?
C96 K2 O34 C95 15.3(19) . . . . ?
O18 K2 O34 C95 134.6(16) . . . . ?
C89 K2 O34 C95 -126.0(18) . . . . ?
C88 K2 O34 C95 -38(3) . . . . ?
C98 K2 O34 C95 20.2(18) . . . . ?
C87 K2 O34 C95 9(2) . . . . ?
O30 K2 O34 C95 -2.0(19) . . . . ?
O31 K2 O34 C95 -139.3(19) . . . . ?
C95 C96 O35 C97 -117(5) . . . . ?
K2 C96 O35 C97 25(4) . . . . ?
C95 C96 O35 K2 -142(5) . . . . ?
C98 C97 O35 C96 -86(4) . . . . ?
C98 C97 O35 K2 -65.0(15) . . . . ?
O37 K2 O35 C96 112(2) . . . . ?
O33 K2 O35 C96 33(2) . . . . ?
O32 K2 O35 C96 60(2) . . . . ?
O34 K2 O35 C96 9(2) . . . . ?
O18 K2 O35 C96 -72(2) . . . . ?
C89 K2 O35 C96 134(2) . . . . ?
C88 K2 O35 C96 176(2) . . . . ?
C98 K2 O35 C96 -153(3) . . . . ?
C87 K2 O35 C96 -171(2) . . . . ?
O30 K2 O35 C96 177(2) . . . . ?
O31 K2 O35 C96 176.8(19) . . . . ?
O37 K2 O35 C97 -51.9(16) . . . . ?
O33 K2 O35 C97 -131.2(15) . . . . ?
O32 K2 O35 C97 -104.3(18) . . . . ?
O34 K2 O35 C97 -154.6(17) . . . . ?
C96 K2 O35 C97 -164(3) . . . . ?
O18 K2 O35 C97 124.2(14) . . . . ?
C89 K2 O35 C97 -30(2) . . . . ?
C88 K2 O35 C97 12.3(17) . . . . ?
C98 K2 O35 C97 42.7(15) . . . . ?
C87 K2 O35 C97 24.6(16) . . . . ?
O30 K2 O35 C97 13.3(15) . . . . ?
O31 K2 O35 C97 12.9(18) . . . . ?
C112 C111 O36 C107 -178(3) . . . . ?
C104 C107 O36 C111 -160(2) . . . . ?

_diffrn_measured_fraction_theta_max 0.976
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.976
_refine_diff_density_max         1.018
_refine_diff_density_min         -0.925
_refine_diff_density_rms         0.109
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
####################################################################### 
# 
# 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_02
_database_code_depnum_ccdc_archive 'CCDC 1456032'
_audit_update_record             
;
2016-02-26 deposited with the CCDC.
2016-04-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C98 H128 K N16 O28 P'
_chemical_formula_weight         2048.23

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   'P-1   '

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   14.990(4)
_cell_length_b                   16.270(4)
_cell_length_c                   25.088(6)
_cell_angle_alpha                99.668(4)
_cell_angle_beta                 100.824(4)
_cell_angle_gamma                105.587(4)
_cell_volume                     5632(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            light-yellow
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.25
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.208
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2172
_exptl_absorpt_coefficient_mu    0.138
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.9597
_exptl_absorpt_correction_T_max  0.9663
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;
# 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 -0.001 -0.001 0.500 812 276 ' '
_platon_squeeze_details          
;
;
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX II area detector'
_diffrn_measurement_method       'ω scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            40422
_diffrn_reflns_av_R_equivalents  0.0743
_diffrn_reflns_av_sigmaI/netI    0.2056
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         0.85
_diffrn_reflns_theta_max         25.00
_reflns_number_total             19655
_reflns_number_gt                5819
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART APEX II'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL

_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)+(0.0200P)²+16.3457P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         19655
_refine_ls_number_parameters     1282
_refine_ls_number_restraints     2162
_refine_ls_R_factor_all          0.2452
_refine_ls_R_factor_gt           0.1228
_refine_ls_wR_factor_ref         0.2780
_refine_ls_wR_factor_gt          0.2519
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_restrained_S_all      1.122
_refine_ls_shift/su_max          0.010
_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
C97 C 0.8715(7) 0.0728(7) 0.1001(5) 0.179(4) Uani 1 1 d GU . .
H97 H 0.8125 0.0616 0.0755 0.215 Uiso 1 1 calc R . .
N16 N 0.8957(9) 0.1101(7) 0.1583(6) 0.186(4) Uani 1 1 d GU . .
C94 C 0.9924(9) 0.1160(6) 0.1800(4) 0.178(4) Uani 1 1 d GU . .
H94 H 1.0264 0.1380 0.2171 0.214 Uiso 1 1 calc R . .
C93 C 1.0279(7) 0.0823(7) 0.1353(6) 0.176(4) Uani 1 1 d GU . .
H93 H 1.0892 0.0784 0.1379 0.211 Uiso 1 1 calc R . .
N15 N 0.9532(10) 0.0556(6) 0.0859(4) 0.186(4) Uani 1 1 d GU . .
C88 C 0.2690(7) 0.5449(6) 0.8838(5) 0.176(4) Uani 1 1 d GU . .
H88 H 0.2212 0.4947 0.8836 0.211 Uiso 1 1 calc R . .
N13 N 0.2581(7) 0.6089(8) 0.8531(4) 0.188(4) Uani 1 1 d GU . .
C89 C 0.3480(9) 0.6747(6) 0.8651(5) 0.198(4) Uani 1 1 d GU . .
H89 H 0.3611 0.7244 0.8506 0.238 Uiso 1 1 calc R . .
C87 C 0.4144(6) 0.6514(7) 0.9032(4) 0.179(4) Uani 1 1 d GU . .
H87 H 0.4786 0.6831 0.9180 0.215 Uiso 1 1 calc R . .
N14 N 0.3656(8) 0.5711(7) 0.9147(4) 0.143(3) Uani 1 1 d GU . .
C1 C 0.1834(7) 1.1303(7) 0.2889(4) 0.064(2) Uani 1 1 d U . .
C2 C 0.0497(7) 1.0161(7) 0.3008(4) 0.071(2) Uani 1 1 d U . .
C3 C 0.0271(8) 1.0537(8) 0.3458(5) 0.099(3) Uani 1 1 d U . .
H3 H 0.0752 1.0940 0.3747 0.119 Uiso 1 1 calc R . .
C4 C -0.0697(8) 1.0331(8) 0.3503(5) 0.104(3) Uani 1 1 d U . .
H4 H -0.0869 1.0616 0.3802 0.125 Uiso 1 1 calc R . .
C5 C -0.1324(8) 0.9718(8) 0.3100(5) 0.097(3) Uani 1 1 d U . .
H5 H -0.1948 0.9546 0.3138 0.117 Uiso 1 1 calc R . .
C6 C -0.1155(7) 0.9310(7) 0.2632(5) 0.085(2) Uani 1 1 d U . .
H6 H -0.1648 0.8899 0.2354 0.102 Uiso 1 1 calc R . .
C7 C -0.0180(7) 0.9538(6) 0.2581(4) 0.070(2) Uani 1 1 d U . .
C8 C -0.0417(8) 0.8843(6) 0.1556(4) 0.076(2) Uani 1 1 d U . .
C9 C -0.0114(7) 0.8295(6) 0.0657(5) 0.080(2) Uani 1 1 d U . .
C10 C -0.1057(8) 0.8121(7) 0.0313(5) 0.101(3) Uani 1 1 d U . .
H10 H -0.1549 0.8238 0.0457 0.121 Uiso 1 1 calc R . .
C11 C -0.1188(8) 0.7760(7) -0.0262(5) 0.105(3) Uani 1 1 d U . .
H11 H -0.1777 0.7688 -0.0497 0.126 Uiso 1 1 calc R . .
C12 C -0.0541(9) 0.7512(8) -0.0499(5) 0.100(3) Uani 1 1 d U . .
C13 C 0.0389(7) 0.7702(7) -0.0143(4) 0.090(2) Uani 1 1 d U . .
H13 H 0.0880 0.7574 -0.0284 0.107 Uiso 1 1 calc R . .
C14 C 0.0537(7) 0.8077(6) 0.0406(4) 0.083(2) Uani 1 1 d U . .
H14 H 0.1147 0.8193 0.0630 0.100 Uiso 1 1 calc R . .
C15 C -0.1435(9) 0.6939(8) -0.1407(5) 0.123(3) Uani 1 1 d U . .
H15A H -0.1535 0.7492 -0.1448 0.147 Uiso 1 1 calc R . .
H15B H -0.1946 0.6609 -0.1268 0.147 Uiso 1 1 calc R . .
C16 C -0.1391(10) 0.6418(8) -0.1960(5) 0.126(3) Uani 1 1 d U . .
H16A H -0.1311 0.5867 -0.1898 0.151 Uiso 1 1 calc R . .
H16B H -0.2011 0.6278 -0.2217 0.151 Uiso 1 1 calc R . .
C17 C -0.0975(11) 0.6278(10) -0.2802(6) 0.155(4) Uani 1 1 d U . .
H17A H -0.1619 0.6255 -0.2976 0.186 Uiso 1 1 calc R . .
H17B H -0.0974 0.5680 -0.2810 0.186 Uiso 1 1 calc R . .
C18 C -0.0328(12) 0.6653(11) -0.3141(6) 0.172(4) Uani 1 1 d U . .
H18A H -0.0134 0.7289 -0.3052 0.206 Uiso 1 1 calc R . .
H18B H -0.0613 0.6430 -0.3537 0.206 Uiso 1 1 calc R . .
C19 C 0.1842(12) 0.6088(11) -0.3228(7) 0.182(4) Uani 1 1 d U . .
H19A H 0.2030 0.5909 -0.3567 0.218 Uiso 1 1 calc R . .
H19B H 0.1689 0.5578 -0.3069 0.218 Uiso 1 1 calc R . .
C20 C 0.0996(13) 0.6306(12) -0.3379(7) 0.199(4) Uani 1 1 d U . .
H20A H 0.0577 0.5888 -0.3713 0.239 Uiso 1 1 calc R . .
H20B H 0.1146 0.6885 -0.3457 0.239 Uiso 1 1 calc R . .
C21 C 0.3379(12) 0.7280(10) -0.2972(6) 0.154(4) Uani 1 1 d U . .
H21A H 0.3126 0.7675 -0.3158 0.185 Uiso 1 1 calc R . .
H21B H 0.3601 0.6931 -0.3240 0.185 Uiso 1 1 calc R . .
C22 C 0.4188(9) 0.7797(8) -0.2519(5) 0.119(3) Uani 1 1 d U . .
H22A H 0.4638 0.8189 -0.2667 0.142 Uiso 1 1 calc R . .
H22B H 0.4504 0.7406 -0.2372 0.142 Uiso 1 1 calc R . .
C23 C 0.4738(8) 0.8837(7) -0.1655(4) 0.088(3) Uani 1 1 d U . .
H23A H 0.5193 0.9186 -0.1821 0.106 Uiso 1 1 calc R . .
H23B H 0.5043 0.8474 -0.1467 0.106 Uiso 1 1 calc R . .
C24 C 0.4449(7) 0.9425(6) -0.1245(4) 0.080(2) Uani 1 1 d U . .
H24A H 0.5010 0.9882 -0.1008 0.095 Uiso 1 1 calc R . .
H24B H 0.4032 0.9701 -0.1440 0.095 Uiso 1 1 calc R . .
C25 C 0.3714(7) 0.9385(6) -0.0485(4) 0.072(2) Uani 1 1 d U . .
C26 C 0.3799(7) 1.0252(6) -0.0383(4) 0.074(2) Uani 1 1 d U . .
H26 H 0.4061 1.0589 -0.0613 0.089 Uiso 1 1 calc R . .
C27 C 0.3510(6) 1.0645(6) 0.0050(4) 0.073(2) Uani 1 1 d U . .
H27 H 0.3548 1.1233 0.0094 0.088 Uiso 1 1 calc R . .
C28 C 0.3161(7) 1.0189(6) 0.0426(4) 0.071(2) Uani 1 1 d U . .
C29 C 0.3055(6) 0.9320(6) 0.0331(4) 0.073(2) Uani 1 1 d U . .
H29 H 0.2809 0.9002 0.0574 0.088 Uiso 1 1 calc R . .
C30 C 0.3312(6) 0.8872(6) -0.0134(4) 0.070(2) Uani 1 1 d U . .
H30 H 0.3219 0.8271 -0.0201 0.085 Uiso 1 1 calc R . .
C31 C 0.3129(7) 1.1375(7) 0.1158(4) 0.078(2) Uani 1 1 d U . .
C32 C 0.3294(7) 1.2307(7) 0.2084(4) 0.073(2) Uani 1 1 d U . .
C33 C 0.3780(7) 1.3134(7) 0.2018(5) 0.090(3) Uani 1 1 d U . .
H33 H 0.3893 1.3190 0.1672 0.108 Uiso 1 1 calc R . .
C34 C 0.4089(8) 1.3851(8) 0.2445(5) 0.101(3) Uani 1 1 d U . .
H34 H 0.4442 1.4381 0.2389 0.121 Uiso 1 1 calc R . .
C35 C 0.3907(8) 1.3826(7) 0.2937(5) 0.094(3) Uani 1 1 d U . .
H35 H 0.4125 1.4328 0.3224 0.113 Uiso 1 1 calc R . .
C36 C 0.3382(7) 1.3030(7) 0.3014(5) 0.089(3) Uani 1 1 d U . .
H36 H 0.3198 1.3004 0.3346 0.106 Uiso 1 1 calc R . .
C37 C 0.3130(6) 1.2267(6) 0.2593(4) 0.069(2) Uani 1 1 d U . .
C38 C 0.3514(5) 0.9041(5) 0.3733(3) 0.0421(17) Uani 1 1 d U . .
C39 C 0.5025(5) 1.0130(5) 0.3741(3) 0.0467(17) Uani 1 1 d U . .
C40 C 0.5378(6) 1.0433(5) 0.4315(3) 0.055(2) Uani 1 1 d U . .
H40 H 0.4979 1.0324 0.4555 0.067 Uiso 1 1 calc R . .
C41 C 0.6351(6) 1.0908(6) 0.4524(4) 0.068(2) Uani 1 1 d U . .
H41 H 0.6593 1.1128 0.4907 0.082 Uiso 1 1 calc R . .
C42 C 0.6957(7) 1.1057(6) 0.4173(4) 0.071(2) Uani 1 1 d U . .
H42 H 0.7604 1.1360 0.4317 0.085 Uiso 1 1 calc R . .
C43 C 0.6575(6) 1.0738(5) 0.3594(4) 0.062(2) Uani 1 1 d U . .
H43 H 0.6974 1.0836 0.3353 0.074 Uiso 1 1 calc R . .
C44 C 0.5609(5) 1.0280(5) 0.3378(3) 0.0470(17) Uani 1 1 d U . .
C45 C 0.5628(6) 0.9477(5) 0.2468(3) 0.0496(19) Uani 1 1 d U . .
C46 C 0.5250(6) 0.8481(5) 0.1541(3) 0.0490(18) Uani 1 1 d U . .
C47 C 0.6177(6) 0.8466(6) 0.1527(4) 0.064(2) Uani 1 1 d U . .
H47 H 0.6688 0.8818 0.1819 0.077 Uiso 1 1 calc R . .
C48 C 0.6352(7) 0.7933(6) 0.1083(4) 0.066(2) Uani 1 1 d U . .
H48 H 0.6969 0.7916 0.1090 0.079 Uiso 1 1 calc R . .
C49 C 0.5620(8) 0.7441(7) 0.0642(4) 0.077(2) Uani 1 1 d U . .
C50 C 0.4678(7) 0.7477(6) 0.0633(4) 0.083(2) Uani 1 1 d U . .
H50 H 0.4171 0.7164 0.0328 0.100 Uiso 1 1 calc R . .
C51 C 0.4536(6) 0.7989(6) 0.1090(4) 0.067(2) Uani 1 1 d U . .
H51 H 0.3917 0.7996 0.1089 0.081 Uiso 1 1 calc R . .
C52 C 0.6606(9) 0.6770(9) 0.0225(5) 0.128(3) Uani 1 1 d U . .
H52A H 0.6695 0.6435 0.0505 0.153 Uiso 1 1 calc R . .
H52B H 0.7111 0.7327 0.0343 0.153 Uiso 1 1 calc R . .
C53 C 0.6654(11) 0.6255(10) -0.0350(6) 0.157(4) Uani 1 1 d U . .
H53A H 0.6610 0.6625 -0.0613 0.189 Uiso 1 1 calc R . .
H53B H 0.7281 0.6176 -0.0304 0.189 Uiso 1 1 calc R . .
C54 C 0.6328(10) 0.5050(9) -0.1024(6) 0.147(4) Uani 1 1 d U . .
H54A H 0.6613 0.5460 -0.1230 0.176 Uiso 1 1 calc R . .
H54B H 0.6814 0.4807 -0.0866 0.176 Uiso 1 1 calc R . .
C55 C 0.5631(10) 0.4413(9) -0.1373(6) 0.129(3) Uani 1 1 d U . .
H55A H 0.5388 0.3984 -0.1168 0.155 Uiso 1 1 calc R . .
H55B H 0.5901 0.4131 -0.1646 0.155 Uiso 1 1 calc R . .
C56 C 0.3494(10) 0.4180(10) -0.2334(6) 0.147(3) Uani 1 1 d U . .
H56A H 0.3270 0.3909 -0.2730 0.176 Uiso 1 1 calc R . .
H56B H 0.3738 0.4810 -0.2289 0.176 Uiso 1 1 calc R . .
C57 C 0.4207(10) 0.3870(10) -0.2091(6) 0.150(4) Uani 1 1 d U . .
H57A H 0.4528 0.3672 -0.2365 0.180 Uiso 1 1 calc R . .
H57B H 0.3941 0.3384 -0.1931 0.180 Uiso 1 1 calc R . .
C58 C 0.2095(8) 0.3153(7) -0.2103(5) 0.099(3) Uani 1 1 d U . .
H58A H 0.2378 0.2865 -0.1840 0.119 Uiso 1 1 calc R . .
H58B H 0.1954 0.2788 -0.2475 0.119 Uiso 1 1 calc R . .
C59 C 0.1210(7) 0.3264(6) -0.1978(4) 0.073(2) Uani 1 1 d U . .
H59A H 0.0992 0.3648 -0.2192 0.088 Uiso 1 1 calc R . .
H59B H 0.0714 0.2701 -0.2079 0.088 Uiso 1 1 calc R . .
C60 C 0.0530(6) 0.3681(6) -0.1236(3) 0.062(2) Uani 1 1 d U . .
H60A H 0.0056 0.3105 -0.1354 0.075 Uiso 1 1 calc R . .
H60B H 0.0277 0.4080 -0.1418 0.075 Uiso 1 1 calc R . .
C61 C 0.0760(6) 0.4001(5) -0.0609(3) 0.059(2) Uani 1 1 d U . .
H61A H 0.0173 0.3911 -0.0486 0.070 Uiso 1 1 calc R . .
H61B H 0.1128 0.3669 -0.0432 0.070 Uiso 1 1 calc R . .
C62 C 0.1435(5) 0.5316(6) 0.0098(4) 0.0536(18) Uani 1 1 d U . .
C63 C 0.1881(5) 0.6214(6) 0.0234(4) 0.063(2) Uani 1 1 d U . .
H63 H 0.2071 0.6503 -0.0035 0.075 Uiso 1 1 calc R . .
C64 C 0.2039(5) 0.6682(6) 0.0787(3) 0.062(2) Uani 1 1 d U . .
H64 H 0.2334 0.7286 0.0877 0.075 Uiso 1 1 calc R . .
C65 C 0.1772(5) 0.6279(6) 0.1202(3) 0.0515(18) Uani 1 1 d U . .
C66 C 0.1339(6) 0.5386(5) 0.1050(3) 0.057(2) Uani 1 1 d U . .
H66 H 0.1159 0.5088 0.1318 0.068 Uiso 1 1 calc R . .
C67 C 0.1166(6) 0.4918(6) 0.0503(3) 0.058(2) Uani 1 1 d U . .
H67 H 0.0858 0.4317 0.0413 0.069 Uiso 1 1 calc R . .
C68 C 0.1567(6) 0.6554(6) 0.2160(3) 0.0522(19) Uani 1 1 d U . .
C69 C 0.1468(6) 0.7237(5) 0.3104(3) 0.0526(18) Uani 1 1 d U . .
C70 C 0.0845(6) 0.6482(6) 0.3195(4) 0.067(2) Uani 1 1 d U . .
H70 H 0.0511 0.6002 0.2901 0.080 Uiso 1 1 calc R . .
C71 C 0.0739(7) 0.6469(7) 0.3739(4) 0.078(2) Uani 1 1 d U . .
H71 H 0.0359 0.5966 0.3811 0.094 Uiso 1 1 calc R . .
C72 C 0.1192(7) 0.7190(7) 0.4157(4) 0.078(2) Uani 1 1 d U . .
H72 H 0.1097 0.7182 0.4512 0.094 Uiso 1 1 calc R . .
C73 C 0.1787(6) 0.7930(6) 0.4073(3) 0.067(2) Uani 1 1 d U . .
H73 H 0.2085 0.8420 0.4367 0.081 Uiso 1 1 calc R . .
C74 C 0.1946(6) 0.7946(6) 0.3537(3) 0.0501(18) Uani 1 1 d U . .
C75 C 0.3913(10) 0.6784(9) 0.5471(5) 0.129(3) Uani 1 1 d U . .
H75A H 0.3614 0.6325 0.5642 0.155 Uiso 1 1 calc R . .
H75B H 0.3575 0.7214 0.5487 0.155 Uiso 1 1 calc R . .
C76 C 0.4900(10) 0.7192(9) 0.5767(5) 0.130(3) Uani 1 1 d U . .
H76A H 0.4920 0.7435 0.6152 0.156 Uiso 1 1 calc R . .
H76B H 0.5209 0.6739 0.5769 0.156 Uiso 1 1 calc R . .
C77 C 0.6325(9) 0.8257(9) 0.5866(5) 0.125(3) Uani 1 1 d U . .
H77A H 0.6653 0.7823 0.5905 0.150 Uiso 1 1 calc R . .
H77B H 0.6307 0.8535 0.6236 0.150 Uiso 1 1 calc R . .
C78 C 0.6872(9) 0.8936(8) 0.5609(5) 0.120(3) Uani 1 1 d U . .
H78A H 0.6566 0.9389 0.5589 0.144 Uiso 1 1 calc R . .
H78B H 0.7516 0.9208 0.5841 0.144 Uiso 1 1 calc R . .
C79 C 0.7331(10) 0.9151(9) 0.4860(6) 0.129(3) Uani 1 1 d U . .
H79A H 0.7989 0.9421 0.5072 0.155 Uiso 1 1 calc R . .
H79B H 0.7021 0.9603 0.4861 0.155 Uiso 1 1 calc R . .
C80 C 0.7304(10) 0.8742(9) 0.4265(6) 0.132(3) Uani 1 1 d U . .
H80A H 0.7692 0.9170 0.4107 0.158 Uiso 1 1 calc R . .
H80B H 0.7556 0.8251 0.4258 0.158 Uiso 1 1 calc R . .
C81 C 0.6319(8) 0.8085(8) 0.3413(5) 0.108(3) Uani 1 1 d U . .
H81A H 0.6550 0.7580 0.3389 0.130 Uiso 1 1 calc R . .
H81B H 0.6689 0.8501 0.3240 0.130 Uiso 1 1 calc R . .
C82 C 0.5282(8) 0.7807(8) 0.3121(5) 0.106(3) Uani 1 1 d U . .
H82A H 0.5034 0.8291 0.3216 0.127 Uiso 1 1 calc R . .
H82B H 0.5221 0.7686 0.2722 0.127 Uiso 1 1 calc R . .
C83 C 0.3735(8) 0.6798(8) 0.2995(4) 0.096(3) Uani 1 1 d U . .
C84 C 0.3316(9) 0.6078(8) 0.3233(5) 0.107(3) Uani 1 1 d U . .
H84A H 0.2655 0.5799 0.3028 0.128 Uiso 1 1 calc R . .
H84B H 0.3650 0.5646 0.3186 0.128 Uiso 1 1 calc R . .
C85 C 0.2894(9) 0.5613(8) 0.4020(5) 0.120(3) Uani 1 1 d U . .
H85A H 0.2230 0.5336 0.3821 0.145 Uiso 1 1 calc R . .
H85B H 0.3221 0.5173 0.4006 0.145 Uiso 1 1 calc R . .
C86 C 0.2971(9) 0.6028(8) 0.4594(5) 0.122(3) Uani 1 1 d U . .
H86A H 0.2632 0.6458 0.4588 0.146 Uiso 1 1 calc R . .
H86B H 0.2641 0.5584 0.4764 0.146 Uiso 1 1 calc R . .
C90 C 0.1624(14) 0.5894(13) 0.8105(8) 0.221(5) Uani 1 1 d U . .
H90A H 0.1392 0.5291 0.7892 0.266 Uiso 1 1 calc R . .
H90B H 0.1666 0.6287 0.7853 0.266 Uiso 1 1 calc R . .
C91 C 0.0943(14) 0.6091(13) 0.8547(8) 0.240(7) Uani 1 1 d U . .
H91A H 0.0919 0.5691 0.8789 0.360 Uiso 1 1 calc R . .
H91B H 0.0309 0.6011 0.8337 0.360 Uiso 1 1 calc R . .
H91C H 0.1216 0.6682 0.8766 0.360 Uiso 1 1 calc R . .
C113 C 0.4002(13) 0.5195(12) 0.9482(7) 0.215(6) Uani 1 1 d U . .
H92A H 0.4515 0.5568 0.9789 0.322 Uiso 1 1 calc R . .
H92B H 0.4230 0.4792 0.9263 0.322 Uiso 1 1 calc R . .
H92C H 0.3496 0.4874 0.9622 0.322 Uiso 1 1 calc R . .
C95 C 0.8424(14) 0.1280(14) 0.1843(8) 0.219(5) Uani 1 1 d U . .
H95A H 0.7806 0.0884 0.1626 0.262 Uiso 1 1 calc R . .
H95B H 0.8423 0.1854 0.1784 0.262 Uiso 1 1 calc R . .
C96 C 0.8342(13) 0.1335(12) 0.2403(8) 0.211(6) Uani 1 1 d U . .
H96A H 0.7854 0.0825 0.2420 0.317 Uiso 1 1 calc R . .
H96B H 0.8176 0.1851 0.2530 0.317 Uiso 1 1 calc R . .
H96C H 0.8940 0.1364 0.2637 0.317 Uiso 1 1 calc R . .
C98 C 0.9570(15) 0.0085(13) 0.0289(8) 0.224(6) Uani 1 1 d U . .
K1 K 0.48458(15) 0.77279(14) 0.44270(8) 0.0693(6) Uani 1 1 d U . .
N1 N 0.0150(6) 0.8681(5) 0.1225(3) 0.077(2) Uani 1 1 d U . .
H1 H 0.0750 0.8834 0.1382 0.093 Uiso 1 1 calc R . .
N2 N 0.0087(5) 0.9147(4) 0.2126(3) 0.0700(18) Uani 1 1 d U . .
H2 H 0.0644 0.9080 0.2201 0.084 Uiso 1 1 calc R . .
N3 N 0.1462(5) 1.0470(5) 0.2947(3) 0.0625(18) Uani 1 1 d U . .
H3A H 0.1807 1.0124 0.2947 0.075 Uiso 1 1 calc R . .
N4 N 0.2645(5) 1.1452(4) 0.2709(3) 0.0590(17) Uani 1 1 d U . .
H4A H 0.2888 1.1030 0.2662 0.071 Uiso 1 1 calc R . .
N5 N 0.2987(5) 1.1535(5) 0.1677(3) 0.0752(19) Uani 1 1 d U . .
H5A H 0.2654 1.1086 0.1769 0.090 Uiso 1 1 calc R . .
N6 N 0.2881(5) 1.0534(5) 0.0883(3) 0.0754(19) Uani 1 1 d U . .
H6A H 0.2498 1.0162 0.1009 0.090 Uiso 1 1 calc R . .
N7 N 0.2582(4) 0.8689(4) 0.3448(2) 0.0454(15) Uani 1 1 d U . .
H7 H 0.2368 0.8937 0.3198 0.054 Uiso 1 1 calc R . .
N8 N 0.4016(4) 0.9672(4) 0.3529(2) 0.0431(15) Uani 1 1 d U . .
H8 H 0.3715 0.9815 0.3250 0.052 Uiso 1 1 calc R . .
N9 N 0.5220(4) 0.9919(4) 0.2799(2) 0.0466(15) Uani 1 1 d U . .
H9 H 0.4688 0.9986 0.2650 0.056 Uiso 1 1 calc R . .
N10 N 0.5020(4) 0.8985(4) 0.1967(2) 0.0474(15) Uani 1 1 d U . .
H10I H 0.4438 0.8990 0.1912 0.057 Uiso 1 1 calc R . .
N11 N 0.1931(4) 0.6822(4) 0.1724(3) 0.0498(16) Uani 1 1 d U . .
H11A H 0.2278 0.7359 0.1782 0.060 Uiso 1 1 calc R . .
N12 N 0.1614(4) 0.7244(4) 0.2560(3) 0.0534(16) Uani 1 1 d U . .
H12 H 0.1748 0.7747 0.2477 0.064 Uiso 1 1 calc R . .
O1 O -0.1279(4) 0.8737(4) 0.1416(3) 0.087(2) Uani 1 1 d U . .
O2 O 0.1449(4) 1.1864(4) 0.2982(3) 0.085(2) Uani 1 1 d U . .
O3 O 0.3482(5) 1.2001(4) 0.0941(3) 0.0855(19) Uani 1 1 d U . .
O4 O 0.3966(4) 0.8920(4) -0.0916(3) 0.0771(17) Uani 1 1 d U . .
O5 O 0.3964(6) 0.8322(5) -0.2058(3) 0.098(2) Uani 1 1 d U . .
O6 O 0.2692(8) 0.6760(7) -0.2830(4) 0.154(3) Uani 1 1 d U . .
O7 O 0.0534(8) 0.6293(7) -0.2935(4) 0.175(3) Uani 1 1 d U . .
O8 O -0.0732(7) 0.6758(6) -0.2221(4) 0.145(3) Uani 1 1 d U . .
O9 O -0.0572(5) 0.7074(5) -0.1062(3) 0.114(2) Uani 1 1 d U . .
O10 O 0.3863(3) 0.8791(3) 0.41410(19) 0.0521(13) Uani 1 1 d U . .
O11 O 0.6473(4) 0.9501(4) 0.2593(2) 0.0654(16) Uani 1 1 d U . .
O12 O 0.5714(5) 0.6913(5) 0.0174(3) 0.102(2) Uani 1 1 d U . .
O13 O 0.6060(7) 0.5540(6) -0.0560(4) 0.130(3) Uani 1 1 d U . .
O14 O 0.4871(6) 0.4602(5) -0.1658(3) 0.114(2) Uani 1 1 d U . .
O15 O 0.2734(6) 0.3969(6) -0.2068(3) 0.128(2) Uani 1 1 d U . .
O16 O 0.1394(4) 0.3643(4) -0.1381(2) 0.0663(15) Uani 1 1 d U . .
O17 O 0.1291(4) 0.4905(4) -0.0454(2) 0.0560(14) Uani 1 1 d U . .
O18 O 0.1269(4) 0.5796(4) 0.2190(2) 0.0601(16) Uani 1 1 d U . .
O19 O 0.3870(6) 0.6436(6) 0.4931(4) 0.123(2) Uani 1 1 d U . .
O20 O 0.5443(7) 0.7863(6) 0.5561(3) 0.125(2) Uani 1 1 d U . .
O21 O 0.6904(6) 0.8565(6) 0.5089(4) 0.119(2) Uani 1 1 d U . .
O22 O 0.6412(6) 0.8473(5) 0.3973(4) 0.114(2) Uani 1 1 d U . .
O23 O 0.4750(6) 0.7100(5) 0.3248(3) 0.1052(19) Uani 1 1 d U . .
O24 O 0.3348(6) 0.6324(5) 0.3776(4) 0.121(2) Uani 1 1 d U . .
O25 O 0.1902(3) 0.8937(3) 0.23983(19) 0.0466(13) Uani 1 1 d U . .
O26 O 0.3424(3) 1.0090(3) 0.2475(2) 0.0504(14) Uani 1 1 d U . .
O27 O 0.3047(4) 0.8573(3) 0.1841(2) 0.0578(14) Uani 1 1 d U . .
O28 O 0.2110(3) 0.9624(4) 0.1596(2) 0.0658(17) Uani 1 1 d U . .
P1 P 0.26247(15) 0.92919(16) 0.20659(9) 0.0527(6) Uani 1 1 d U . .


_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
C97 N16 1.4200 . ?
C97 N15 1.4200 . ?
C97 H97 0.9300 . ?
N16 C95 1.187(19) . ?
N16 C94 1.4200 . ?
C94 C93 1.4200 . ?
C94 H94 0.9300 . ?
C93 N15 1.4200 . ?
C93 H93 0.9300 . ?
N15 C98 1.523(18) . ?
C88 N13 1.4200 . ?
C88 N14 1.4200 . ?
C88 H88 0.9300 . ?
N13 C89 1.4200 . ?
N13 C90 1.539(18) . ?
C89 C87 1.4200 . ?
C89 H89 0.9300 . ?
C87 N14 1.4200 . ?
C87 H87 0.9300 . ?
N14 C113 1.410(16) . ?
C1 O2 1.218(10) . ?
C1 N4 1.350(10) . ?
C1 N3 1.364(10) . ?
C2 C3 1.337(12) . ?
C2 C7 1.371(12) . ?
C2 N3 1.445(10) . ?
C3 C4 1.429(13) . ?
C3 H3 0.9300 . ?
C4 C5 1.304(13) . ?
C4 H4 0.9300 . ?
C5 C6 1.350(13) . ?
C5 H5 0.9300 . ?
C6 C7 1.444(12) . ?
C6 H6 0.9300 . ?
C7 N2 1.392(11) . ?
C8 O1 1.231(10) . ?
C8 N1 1.339(11) . ?
C8 N2 1.420(11) . ?
C9 C14 1.349(13) . ?
C9 N1 1.389(11) . ?
C9 C10 1.439(13) . ?
C10 C11 1.418(14) . ?
C10 H10 0.9300 . ?
C11 C12 1.343(14) . ?
C11 H11 0.9300 . ?
C12 C13 1.430(13) . ?
C12 O9 1.456(13) . ?
C13 C14 1.360(12) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C15 O9 1.354(12) . ?
C15 C16 1.521(14) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 O8 1.335(13) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 O8 1.461(13) . ?
C17 C18 1.482(17) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 O7 1.593(16) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 C20 1.409(19) . ?
C19 O6 1.491(16) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 O7 1.418(17) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 O6 1.295(14) . ?
C21 C22 1.443(15) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 O5 1.465(12) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 O5 1.349(11) . ?
C23 C24 1.490(12) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 O4 1.421(9) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C25 C26 1.357(12) . ?
C25 O4 1.383(11) . ?
C25 C30 1.419(11) . ?
C26 C27 1.366(12) . ?
C26 H26 0.9300 . ?
C27 C28 1.387(11) . ?
C27 H27 0.9300 . ?
C28 C29 1.354(12) . ?
C28 N6 1.379(11) . ?
C29 C30 1.441(12) . ?
C29 H29 0.9300 . ?
C30 H30 0.9300 . ?
C31 O3 1.272(10) . ?
C31 N6 1.341(11) . ?
C31 N5 1.354(11) . ?
C32 C37 1.353(12) . ?
C32 N5 1.384(11) . ?
C32 C33 1.400(12) . ?
C33 C34 1.352(13) . ?
C33 H33 0.9300 . ?
C34 C35 1.317(13) . ?
C34 H34 0.9300 . ?
C35 C36 1.390(13) . ?
C35 H35 0.9300 . ?
C36 C37 1.399(12) . ?
C36 H36 0.9300 . ?
C37 N4 1.436(10) . ?
C38 O10 1.241(8) . ?
C38 N8 1.337(8) . ?
C38 N7 1.360(9) . ?
C39 C44 1.383(10) . ?
C39 C40 1.392(10) . ?
C39 N8 1.444(9) . ?
C40 C41 1.403(11) . ?
C40 H40 0.9300 . ?
C41 C42 1.384(11) . ?
C41 H41 0.9300 . ?
C42 C43 1.408(11) . ?
C42 H42 0.9300 . ?
C43 C44 1.392(10) . ?
C43 H43 0.9300 . ?
C44 N9 1.415(9) . ?
C45 O11 1.235(8) . ?
C45 N9 1.344(9) . ?
C45 N10 1.375(9) . ?
C46 C51 1.360(10) . ?
C46 N10 1.388(9) . ?
C46 C47 1.403(10) . ?
C47 C48 1.404(11) . ?
C47 H47 0.9300 . ?
C48 C49 1.356(12) . ?
C48 H48 0.9300 . ?
C49 O12 1.389(11) . ?
C49 C50 1.424(12) . ?
C50 C51 1.387(11) . ?
C50 H50 0.9300 . ?
C51 H51 0.9300 . ?
C52 O12 1.403(12) . ?
C52 C53 1.566(15) . ?
C52 H52A 0.9700 . ?
C52 H52B 0.9700 . ?
C53 O13 1.219(14) . ?
C53 H53A 0.9700 . ?
C53 H53B 0.9700 . ?
C54 C55 1.305(15) . ?
C54 O13 1.479(14) . ?
C54 H54A 0.9700 . ?
C54 H54B 0.9700 . ?
C55 O14 1.364(13) . ?
C55 H55A 0.9700 . ?
C55 H55B 0.9700 . ?
C56 C57 1.386(16) . ?
C56 O15 1.420(13) . ?
C56 H56A 0.9700 . ?
C56 H56B 0.9700 . ?
C57 O14 1.452(14) . ?
C57 H57A 0.9700 . ?
C57 H57B 0.9700 . ?
C58 O15 1.390(12) . ?
C58 C59 1.470(12) . ?
C58 H58A 0.9700 . ?
C58 H58B 0.9700 . ?
C59 O16 1.462(9) . ?
C59 H59A 0.9700 . ?
C59 H59B 0.9700 . ?
C60 O16 1.423(9) . ?
C60 C61 1.514(10) . ?
C60 H60A 0.9700 . ?
C60 H60B 0.9700 . ?
C61 O17 1.418(9) . ?
C61 H61A 0.9700 . ?
C61 H61B 0.9700 . ?
C62 C67 1.359(10) . ?
C62 O17 1.383(9) . ?
C62 C63 1.386(11) . ?
C63 C64 1.408(10) . ?
C63 H63 0.9300 . ?
C64 C65 1.386(10) . ?
C64 H64 0.9300 . ?
C65 C66 1.376(10) . ?
C65 N11 1.391(9) . ?
C66 C67 1.392(10) . ?
C66 H66 0.9300 . ?
C67 H67 0.9300 . ?
C68 O18 1.215(9) . ?
C68 N12 1.352(10) . ?
C68 N11 1.392(9) . ?
C69 C74 1.366(10) . ?
C69 C70 1.410(10) . ?
C69 N12 1.423(9) . ?
C70 C71 1.405(11) . ?
C70 H70 0.9300 . ?
C71 C72 1.352(12) . ?
C71 H71 0.9300 . ?
C72 C73 1.367(11) . ?
C72 H72 0.9300 . ?
C73 C74 1.412(10) . ?
C73 H73 0.9300 . ?
C74 N7 1.404(9) . ?
C75 O19 1.360(12) . ?
C75 C76 1.440(15) . ?
C75 H75A 0.9700 . ?
C75 H75B 0.9700 . ?
C76 O20 1.413(13) . ?
C76 H76A 0.9700 . ?
C76 H76B 0.9700 . ?
C77 O20 1.321(12) . ?
C77 C78 1.503(15) . ?
C77 H77A 0.9700 . ?
C77 H77B 0.9700 . ?
C78 O21 1.359(12) . ?
C78 H78A 0.9700 . ?
C78 H78B 0.9700 . ?
C79 O21 1.280(13) . ?
C79 C80 1.518(15) . ?
C79 H79A 0.9700 . ?
C79 H79B 0.9700 . ?
C80 O22 1.312(13) . ?
C80 H80A 0.9700 . ?
C80 H80B 0.9700 . ?
C81 O22 1.406(12) . ?
C81 C82 1.496(14) . ?
C81 H81A 0.9700 . ?
C81 H81B 0.9700 . ?
C82 O23 1.338(11) . ?
C82 K1 3.476(12) . ?
C82 H82A 0.9700 . ?
C82 H82B 0.9700 . ?
C83 O23 1.446(12) . ?
C83 C84 1.450(14) . ?
C84 O24 1.342(11) . ?
C84 H84A 0.9700 . ?
C84 H84B 0.9700 . ?
C85 C86 1.454(14) . ?
C85 O24 1.465(12) . ?
C85 H85A 0.9700 . ?
C85 H85B 0.9700 . ?
C86 O19 1.369(12) . ?
C86 K1 3.518(13) . ?
C86 H86A 0.9700 . ?
C86 H86B 0.9700 . ?
C90 C91 1.69(2) . ?
C90 H90A 0.9700 . ?
C90 H90B 0.9700 . ?
C91 H91A 0.9600 . ?
C91 H91B 0.9600 . ?
C91 H91C 0.9600 . ?
C113 H92A 0.9600 . ?
C113 H92B 0.9600 . ?
C113 H92C 0.9600 . ?
C95 C96 1.42(2) . ?
C95 H95A 0.9700 . ?
C95 H95B 0.9700 . ?
C96 H96A 0.9600 . ?
C96 H96B 0.9600 . ?
C96 H96C 0.9600 . ?
K1 O10 2.658(6) . ?
K1 O24 2.746(9) . ?
K1 O20 2.769(8) . ?
K1 O19 2.844(8) . ?
K1 O22 2.867(8) . ?
K1 O23 2.925(7) . ?
K1 O21 3.032(9) . ?
N1 H1 0.8600 . ?
N2 H2 0.8600 . ?
N3 H3A 0.8600 . ?
N4 H4A 0.8600 . ?
N5 H5A 0.8600 . ?
N6 H6A 0.8600 . ?
N7 H7 0.8600 . ?
N8 H8 0.8600 . ?
N9 H9 0.8600 . ?
N10 H10I 0.8600 . ?
N11 H11A 0.8600 . ?
N12 H12 0.8600 . ?
O25 P1 1.538(5) . ?
O26 P1 1.559(5) . ?
O27 P1 1.548(6) . ?
O28 P1 1.540(5) . ?

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
N16 C97 N15 108.0 . . ?
N16 C97 H97 126.0 . . ?
N15 C97 H97 126.0 . . ?
C95 N16 C97 125.5(17) . . ?
C95 N16 C94 126.4(17) . . ?
C97 N16 C94 108.0 . . ?
C93 C94 N16 108.0 . . ?
C93 C94 H94 126.0 . . ?
N16 C94 H94 126.0 . . ?
C94 C93 N15 108.0 . . ?
C94 C93 H93 126.0 . . ?
N15 C93 H93 126.0 . . ?
C97 N15 C93 108.0 . . ?
C97 N15 C98 125.9(14) . . ?
C93 N15 C98 125.8(14) . . ?
N13 C88 N14 108.0 . . ?
N13 C88 H88 126.0 . . ?
N14 C88 H88 126.0 . . ?
C88 N13 C89 108.0 . . ?
C88 N13 C90 117.8(12) . . ?
C89 N13 C90 133.7(12) . . ?
C87 C89 N13 108.0 . . ?
C87 C89 H89 126.0 . . ?
N13 C89 H89 126.0 . . ?
C89 C87 N14 108.0 . . ?
C89 C87 H87 126.0 . . ?
N14 C87 H87 126.0 . . ?
C113 N14 C87 130.1(12) . . ?
C113 N14 C88 121.9(12) . . ?
C87 N14 C88 108.0 . . ?
O2 C1 N4 122.8(9) . . ?
O2 C1 N3 122.1(9) . . ?
N4 C1 N3 115.1(9) . . ?
C3 C2 C7 121.6(10) . . ?
C3 C2 N3 119.3(10) . . ?
C7 C2 N3 118.9(9) . . ?
C2 C3 C4 121.2(11) . . ?
C2 C3 H3 119.4 . . ?
C4 C3 H3 119.4 . . ?
C5 C4 C3 116.0(12) . . ?
C5 C4 H4 122.0 . . ?
C3 C4 H4 122.0 . . ?
C4 C5 C6 126.3(12) . . ?
C4 C5 H5 116.9 . . ?
C6 C5 H5 116.9 . . ?
C5 C6 C7 117.4(11) . . ?
C5 C6 H6 121.3 . . ?
C7 C6 H6 121.3 . . ?
C2 C7 N2 119.9(9) . . ?
C2 C7 C6 117.3(10) . . ?
N2 C7 C6 122.8(10) . . ?
O1 C8 N1 127.3(10) . . ?
O1 C8 N2 120.6(11) . . ?
N1 C8 N2 112.0(9) . . ?
C14 C9 N1 119.5(9) . . ?
C14 C9 C10 117.1(11) . . ?
N1 C9 C10 123.3(11) . . ?
C11 C10 C9 115.7(11) . . ?
C11 C10 H10 122.1 . . ?
C9 C10 H10 122.1 . . ?
C12 C11 C10 126.0(11) . . ?
C12 C11 H11 117.0 . . ?
C10 C11 H11 117.0 . . ?
C11 C12 C13 116.4(12) . . ?
C11 C12 O9 133.5(11) . . ?
C13 C12 O9 110.1(11) . . ?
C14 C13 C12 118.2(12) . . ?
C14 C13 H13 120.9 . . ?
C12 C13 H13 120.9 . . ?
C9 C14 C13 126.3(11) . . ?
C9 C14 H14 116.8 . . ?
C13 C14 H14 116.8 . . ?
O9 C15 C16 104.5(11) . . ?
O9 C15 H15A 110.9 . . ?
C16 C15 H15A 110.9 . . ?
O9 C15 H15B 110.9 . . ?
C16 C15 H15B 110.9 . . ?
H15A C15 H15B 108.9 . . ?
O8 C16 C15 120.1(12) . . ?
O8 C16 H16A 107.3 . . ?
C15 C16 H16A 107.3 . . ?
O8 C16 H16B 107.3 . . ?
C15 C16 H16B 107.3 . . ?
H16A C16 H16B 106.9 . . ?
O8 C17 C18 115.1(13) . . ?
O8 C17 H17A 108.5 . . ?
C18 C17 H17A 108.5 . . ?
O8 C17 H17B 108.5 . . ?
C18 C17 H17B 108.5 . . ?
H17A C17 H17B 107.5 . . ?
C17 C18 O7 99.1(13) . . ?
C17 C18 H18A 111.9 . . ?
O7 C18 H18A 111.9 . . ?
C17 C18 H18B 111.9 . . ?
O7 C18 H18B 111.9 . . ?
H18A C18 H18B 109.6 . . ?
C20 C19 O6 118.9(15) . . ?
C20 C19 H19A 107.6 . . ?
O6 C19 H19A 107.6 . . ?
C20 C19 H19B 107.6 . . ?
O6 C19 H19B 107.6 . . ?
H19A C19 H19B 107.0 . . ?
C19 C20 O7 109.1(17) . . ?
C19 C20 H20A 109.9 . . ?
O7 C20 H20A 109.9 . . ?
C19 C20 H20B 109.9 . . ?
O7 C20 H20B 109.9 . . ?
H20A C20 H20B 108.3 . . ?
O6 C21 C22 115.3(13) . . ?
O6 C21 H21A 108.5 . . ?
C22 C21 H21A 108.5 . . ?
O6 C21 H21B 108.5 . . ?
C22 C21 H21B 108.5 . . ?
H21A C21 H21B 107.5 . . ?
C21 C22 O5 115.3(11) . . ?
C21 C22 H22A 108.4 . . ?
O5 C22 H22A 108.4 . . ?
C21 C22 H22B 108.4 . . ?
O5 C22 H22B 108.4 . . ?
H22A C22 H22B 107.5 . . ?
O5 C23 C24 110.1(9) . . ?
O5 C23 H23A 109.6 . . ?
C24 C23 H23A 109.6 . . ?
O5 C23 H23B 109.6 . . ?
C24 C23 H23B 109.6 . . ?
H23A C23 H23B 108.2 . . ?
O4 C24 C23 108.9(8) . . ?
O4 C24 H24A 109.9 . . ?
C23 C24 H24A 109.9 . . ?
O4 C24 H24B 109.9 . . ?
C23 C24 H24B 109.9 . . ?
H24A C24 H24B 108.3 . . ?
C26 C25 O4 126.6(8) . . ?
C26 C25 C30 119.1(10) . . ?
O4 C25 C30 114.3(9) . . ?
C25 C26 C27 121.8(9) . . ?
C25 C26 H26 119.1 . . ?
C27 C26 H26 119.1 . . ?
C26 C27 C28 121.8(9) . . ?
C26 C27 H27 119.1 . . ?
C28 C27 H27 119.1 . . ?
C29 C28 N6 116.2(8) . . ?
C29 C28 C27 117.8(10) . . ?
N6 C28 C27 126.0(9) . . ?
C28 C29 C30 122.2(9) . . ?
C28 C29 H29 118.9 . . ?
C30 C29 H29 118.9 . . ?
C25 C30 C29 117.2(9) . . ?
C25 C30 H30 121.4 . . ?
C29 C30 H30 121.4 . . ?
O3 C31 N6 121.7(9) . . ?
O3 C31 N5 120.9(10) . . ?
N6 C31 N5 117.3(9) . . ?
C37 C32 N5 117.9(9) . . ?
C37 C32 C33 116.7(10) . . ?
N5 C32 C33 125.4(9) . . ?
C34 C33 C32 121.6(11) . . ?
C34 C33 H33 119.2 . . ?
C32 C33 H33 119.2 . . ?
C35 C34 C33 122.3(11) . . ?
C35 C34 H34 118.9 . . ?
C33 C34 H34 118.9 . . ?
C34 C35 C36 118.2(12) . . ?
C34 C35 H35 120.9 . . ?
C36 C35 H35 120.9 . . ?
C35 C36 C37 120.1(10) . . ?
C35 C36 H36 120.0 . . ?
C37 C36 H36 120.0 . . ?
C32 C37 C36 120.7(9) . . ?
C32 C37 N4 121.4(9) . . ?
C36 C37 N4 117.8(9) . . ?
O10 C38 N8 123.5(7) . . ?
O10 C38 N7 122.8(7) . . ?
N8 C38 N7 113.7(7) . . ?
C44 C39 C40 121.7(7) . . ?
C44 C39 N8 120.4(7) . . ?
C40 C39 N8 117.9(7) . . ?
C39 C40 C41 118.3(8) . . ?
C39 C40 H40 120.8 . . ?
C41 C40 H40 120.8 . . ?
C42 C41 C40 121.4(8) . . ?
C42 C41 H41 119.3 . . ?
C40 C41 H41 119.3 . . ?
C41 C42 C43 118.6(8) . . ?
C41 C42 H42 120.7 . . ?
C43 C42 H42 120.7 . . ?
C44 C43 C42 120.8(8) . . ?
C44 C43 H43 119.6 . . ?
C42 C43 H43 119.6 . . ?
C39 C44 C43 119.1(8) . . ?
C39 C44 N9 119.1(7) . . ?
C43 C44 N9 121.7(7) . . ?
O11 C45 N9 124.0(8) . . ?
O11 C45 N10 121.8(8) . . ?
N9 C45 N10 114.2(7) . . ?
C51 C46 N10 118.2(8) . . ?
C51 C46 C47 116.7(8) . . ?
N10 C46 C47 125.0(8) . . ?
C46 C47 C48 121.7(9) . . ?
C46 C47 H47 119.1 . . ?
C48 C47 H47 119.1 . . ?
C49 C48 C47 120.0(9) . . ?
C49 C48 H48 120.0 . . ?
C47 C48 H48 120.0 . . ?
C48 C49 O12 124.9(10) . . ?
C48 C49 C50 119.5(10) . . ?
O12 C49 C50 115.5(9) . . ?
C51 C50 C49 118.3(9) . . ?
C51 C50 H50 120.8 . . ?
C49 C50 H50 120.8 . . ?
C46 C51 C50 123.7(9) . . ?
C46 C51 H51 118.2 . . ?
C50 C51 H51 118.2 . . ?
O12 C52 C53 109.5(10) . . ?
O12 C52 H52A 109.8 . . ?
C53 C52 H52A 109.8 . . ?
O12 C52 H52B 109.8 . . ?
C53 C52 H52B 109.8 . . ?
H52A C52 H52B 108.2 . . ?
O13 C53 C52 118.2(15) . . ?
O13 C53 H53A 107.8 . . ?
C52 C53 H53A 107.8 . . ?
O13 C53 H53B 107.8 . . ?
C52 C53 H53B 107.8 . . ?
H53A C53 H53B 107.1 . . ?
C55 C54 O13 115.6(13) . . ?
C55 C54 H54A 108.4 . . ?
O13 C54 H54A 108.4 . . ?
C55 C54 H54B 108.4 . . ?
O13 C54 H54B 108.4 . . ?
H54A C54 H54B 107.5 . . ?
C54 C55 O14 118.9(13) . . ?
C54 C55 H55A 107.6 . . ?
O14 C55 H55A 107.6 . . ?
C54 C55 H55B 107.6 . . ?
O14 C55 H55B 107.6 . . ?
H55A C55 H55B 107.0 . . ?
C57 C56 O15 107.9(13) . . ?
C57 C56 H56A 110.1 . . ?
O15 C56 H56A 110.1 . . ?
C57 C56 H56B 110.1 . . ?
O15 C56 H56B 110.1 . . ?
H56A C56 H56B 108.4 . . ?
C56 C57 O14 106.1(12) . . ?
C56 C57 H57A 110.5 . . ?
O14 C57 H57A 110.5 . . ?
C56 C57 H57B 110.5 . . ?
O14 C57 H57B 110.5 . . ?
H57A C57 H57B 108.7 . . ?
O15 C58 C59 109.5(9) . . ?
O15 C58 H58A 109.8 . . ?
C59 C58 H58A 109.8 . . ?
O15 C58 H58B 109.8 . . ?
C59 C58 H58B 109.8 . . ?
H58A C58 H58B 108.2 . . ?
O16 C59 C58 109.0(8) . . ?
O16 C59 H59A 109.9 . . ?
C58 C59 H59A 109.9 . . ?
O16 C59 H59B 109.9 . . ?
C58 C59 H59B 109.9 . . ?
H59A C59 H59B 108.3 . . ?
O16 C60 C61 107.4(7) . . ?
O16 C60 H60A 110.2 . . ?
C61 C60 H60A 110.2 . . ?
O16 C60 H60B 110.2 . . ?
C61 C60 H60B 110.2 . . ?
H60A C60 H60B 108.5 . . ?
O17 C61 C60 109.7(7) . . ?
O17 C61 H61A 109.7 . . ?
C60 C61 H61A 109.7 . . ?
O17 C61 H61B 109.7 . . ?
C60 C61 H61B 109.7 . . ?
H61A C61 H61B 108.2 . . ?
C67 C62 O17 125.7(8) . . ?
C67 C62 C63 118.8(8) . . ?
O17 C62 C63 115.4(8) . . ?
C62 C63 C64 118.8(8) . . ?
C62 C63 H63 120.6 . . ?
C64 C63 H63 120.6 . . ?
C65 C64 C63 122.6(8) . . ?
C65 C64 H64 118.7 . . ?
C63 C64 H64 118.7 . . ?
C66 C65 C64 116.6(8) . . ?
C66 C65 N11 126.5(8) . . ?
C64 C65 N11 116.8(8) . . ?
C65 C66 C67 121.3(8) . . ?
C65 C66 H66 119.4 . . ?
C67 C66 H66 119.4 . . ?
C62 C67 C66 121.8(8) . . ?
C62 C67 H67 119.1 . . ?
C66 C67 H67 119.1 . . ?
O18 C68 N12 123.4(8) . . ?
O18 C68 N11 124.8(8) . . ?
N12 C68 N11 111.8(7) . . ?
C74 C69 C70 120.3(8) . . ?
C74 C69 N12 120.3(7) . . ?
C70 C69 N12 119.4(8) . . ?
C71 C70 C69 118.9(9) . . ?
C71 C70 H70 120.6 . . ?
C69 C70 H70 120.6 . . ?
C72 C71 C70 119.7(9) . . ?
C72 C71 H71 120.1 . . ?
C70 C71 H71 120.1 . . ?
C71 C72 C73 121.9(9) . . ?
C71 C72 H72 119.0 . . ?
C73 C72 H72 119.0 . . ?
C72 C73 C74 119.5(9) . . ?
C72 C73 H73 120.3 . . ?
C74 C73 H73 120.3 . . ?
C69 C74 N7 120.2(7) . . ?
C69 C74 C73 119.5(8) . . ?
N7 C74 C73 120.2(8) . . ?
O19 C75 C76 109.0(12) . . ?
O19 C75 H75A 109.9 . . ?
C76 C75 H75A 109.9 . . ?
O19 C75 H75B 109.9 . . ?
C76 C75 H75B 109.9 . . ?
H75A C75 H75B 108.3 . . ?
O20 C76 C75 116.8(11) . . ?
O20 C76 H76A 108.1 . . ?
C75 C76 H76A 108.1 . . ?
O20 C76 H76B 108.1 . . ?
C75 C76 H76B 108.1 . . ?
H76A C76 H76B 107.3 . . ?
O20 C77 C78 111.7(11) . . ?
O20 C77 H77A 109.3 . . ?
C78 C77 H77A 109.3 . . ?
O20 C77 H77B 109.3 . . ?
C78 C77 H77B 109.3 . . ?
H77A C77 H77B 107.9 . . ?
O21 C78 C77 110.5(11) . . ?
O21 C78 H78A 109.5 . . ?
C77 C78 H78A 109.5 . . ?
O21 C78 H78B 109.5 . . ?
C77 C78 H78B 109.5 . . ?
H78A C78 H78B 108.1 . . ?
O21 C79 C80 110.2(12) . . ?
O21 C79 H79A 109.6 . . ?
C80 C79 H79A 109.6 . . ?
O21 C79 H79B 109.6 . . ?
C80 C79 H79B 109.6 . . ?
H79A C79 H79B 108.1 . . ?
O22 C80 C79 108.2(12) . . ?
O22 C80 H80A 110.1 . . ?
C79 C80 H80A 110.1 . . ?
O22 C80 H80B 110.1 . . ?
C79 C80 H80B 110.1 . . ?
H80A C80 H80B 108.4 . . ?
O22 C81 C82 107.6(10) . . ?
O22 C81 H81A 110.2 . . ?
C82 C81 H81A 110.2 . . ?
O22 C81 H81B 110.2 . . ?
C82 C81 H81B 110.2 . . ?
H81A C81 H81B 108.5 . . ?
O23 C82 C81 114.0(10) . . ?
O23 C82 K1 55.1(5) . . ?
C81 C82 K1 86.1(7) . . ?
O23 C82 H82A 108.7 . . ?
C81 C82 H82A 108.7 . . ?
K1 C82 H82A 74.9 . . ?
O23 C82 H82B 108.7 . . ?
C81 C82 H82B 108.8 . . ?
K1 C82 H82B 162.4 . . ?
H82A C82 H82B 107.6 . . ?
O23 C83 C84 106.9(9) . . ?
O24 C84 C83 113.6(10) . . ?
O24 C84 H84A 108.8 . . ?
C83 C84 H84A 108.8 . . ?
O24 C84 H84B 108.8 . . ?
C83 C84 H84B 108.8 . . ?
H84A C84 H84B 107.7 . . ?
C86 C85 O24 105.3(10) . . ?
C86 C85 H85A 110.7 . . ?
O24 C85 H85A 110.7 . . ?
C86 C85 H85B 110.7 . . ?
O24 C85 H85B 110.7 . . ?
H85A C85 H85B 108.8 . . ?
O19 C86 C85 117.4(12) . . ?
O19 C86 K1 50.2(6) . . ?
C85 C86 K1 85.7(7) . . ?
O19 C86 H86A 107.9 . . ?
C85 C86 H86A 107.9 . . ?
K1 C86 H86A 83.5 . . ?
O19 C86 H86B 107.9 . . ?
C85 C86 H86B 107.9 . . ?
K1 C86 H86B 158.2 . . ?
H86A C86 H86B 107.2 . . ?
N13 C90 C91 99.4(13) . . ?
N13 C90 H90A 111.9 . . ?
C91 C90 H90A 111.9 . . ?
N13 C90 H90B 111.9 . . ?
C91 C90 H90B 111.9 . . ?
H90A C90 H90B 109.6 . . ?
C90 C91 H91A 109.5 . . ?
C90 C91 H91B 109.5 . . ?
H91A C91 H91B 109.5 . . ?
C90 C91 H91C 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
N14 C113 H92A 109.5 . . ?
N14 C113 H92B 109.5 . . ?
H92A C113 H92B 109.5 . . ?
N14 C113 H92C 109.5 . . ?
H92A C113 H92C 109.5 . . ?
H92B C113 H92C 109.5 . . ?
N16 C95 C96 136(2) . . ?
N16 C95 H95A 103.1 . . ?
C96 C95 H95A 103.1 . . ?
N16 C95 H95B 103.1 . . ?
C96 C95 H95B 103.1 . . ?
H95A C95 H95B 105.1 . . ?
C95 C96 H96A 109.5 . . ?
C95 C96 H96B 109.5 . . ?
H96A C96 H96B 109.5 . . ?
C95 C96 H96C 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?
O10 K1 O24 89.1(2) . . ?
O10 K1 O20 115.8(2) . . ?
O24 K1 O20 120.4(3) . . ?
O10 K1 O19 113.5(2) . . ?
O24 K1 O19 60.5(3) . . ?
O20 K1 O19 60.0(3) . . ?
O10 K1 O22 95.11(19) . . ?
O24 K1 O22 119.5(3) . . ?
O20 K1 O22 111.4(3) . . ?
O19 K1 O22 151.2(2) . . ?
O10 K1 O23 89.07(18) . . ?
O24 K1 O23 59.5(2) . . ?
O20 K1 O23 155.0(2) . . ?
O19 K1 O23 114.6(3) . . ?
O22 K1 O23 60.2(2) . . ?
O10 K1 O21 117.5(2) . . ?
O24 K1 O21 152.4(2) . . ?
O20 K1 O21 56.5(3) . . ?
O19 K1 O21 110.2(3) . . ?
O22 K1 O21 54.9(3) . . ?
O23 K1 O21 110.6(2) . . ?
O10 K1 C82 80.6(2) . . ?
O24 K1 C82 80.0(3) . . ?
O20 K1 C82 152.2(3) . . ?
O19 K1 C82 136.7(3) . . ?
O22 K1 C82 42.0(3) . . ?
O23 K1 C82 22.0(2) . . ?
O21 K1 C82 96.4(3) . . ?
O10 K1 C86 98.9(2) . . ?
O24 K1 C86 41.2(3) . . ?
O20 K1 C86 80.3(3) . . ?
O19 K1 C86 21.7(2) . . ?
O22 K1 C86 155.4(3) . . ?
O23 K1 C86 99.7(3) . . ?
O21 K1 C86 131.8(3) . . ?
C82 K1 C86 121.0(3) . . ?
C8 N1 C9 127.8(9) . . ?
C8 N1 H1 116.1 . . ?
C9 N1 H1 116.1 . . ?
C7 N2 C8 129.9(8) . . ?
C7 N2 H2 115.0 . . ?
C8 N2 H2 115.0 . . ?
C1 N3 C2 120.9(8) . . ?
C1 N3 H3A 119.6 . . ?
C2 N3 H3A 119.6 . . ?
C1 N4 C37 124.4(8) . . ?
C1 N4 H4A 117.8 . . ?
C37 N4 H4A 117.8 . . ?
C31 N5 C32 130.2(8) . . ?
C31 N5 H5A 114.9 . . ?
C32 N5 H5A 114.9 . . ?
C31 N6 C28 128.3(8) . . ?
C31 N6 H6A 115.8 . . ?
C28 N6 H6A 115.8 . . ?
C38 N7 C74 124.2(6) . . ?
C38 N7 H7 117.9 . . ?
C74 N7 H7 117.9 . . ?
C38 N8 C39 125.0(6) . . ?
C38 N8 H8 117.5 . . ?
C39 N8 H8 117.5 . . ?
C45 N9 C44 124.4(7) . . ?
C45 N9 H9 117.8 . . ?
C44 N9 H9 117.8 . . ?
C45 N10 C46 126.7(7) . . ?
C45 N10 H10I 116.7 . . ?
C46 N10 H10I 116.7 . . ?
C65 N11 C68 124.3(7) . . ?
C65 N11 H11A 117.8 . . ?
C68 N11 H11A 117.8 . . ?
C68 N12 C69 127.7(7) . . ?
C68 N12 H12 116.2 . . ?
C69 N12 H12 116.2 . . ?
C25 O4 C24 115.9(7) . . ?
C23 O5 C22 114.1(9) . . ?
C21 O6 C19 124.9(13) . . ?
C20 O7 C18 102.9(13) . . ?
C16 O8 C17 111.0(11) . . ?
C15 O9 C12 110.3(10) . . ?
C38 O10 K1 142.2(5) . . ?
C49 O12 C52 114.8(8) . . ?
C53 O13 C54 111.7(13) . . ?
C55 O14 C57 114.1(10) . . ?
C58 O15 C56 128.9(10) . . ?
C60 O16 C59 110.4(6) . . ?
C62 O17 C61 116.0(6) . . ?
C75 O19 C86 115.7(11) . . ?
C75 O19 K1 111.3(8) . . ?
C86 O19 K1 108.0(7) . . ?
C77 O20 C76 114.6(10) . . ?
C77 O20 K1 125.1(8) . . ?
C76 O20 K1 115.2(7) . . ?
C79 O21 C78 110.4(11) . . ?
C79 O21 K1 109.5(8) . . ?
C78 O21 K1 106.2(7) . . ?
C80 O22 C81 112.2(10) . . ?
C80 O22 K1 122.5(8) . . ?
C81 O22 K1 115.1(7) . . ?
C82 O23 C83 117.7(9) . . ?
C82 O23 K1 102.8(7) . . ?
C83 O23 K1 103.0(6) . . ?
C84 O24 C85 114.6(10) . . ?
C84 O24 K1 118.4(7) . . ?
C85 O24 K1 120.2(7) . . ?
O25 P1 O28 108.0(3) . . ?
O25 P1 O27 110.4(3) . . ?
O28 P1 O27 112.4(3) . . ?
O25 P1 O26 106.7(3) . . ?
O28 P1 O26 108.4(3) . . ?
O27 P1 O26 110.7(3) . . ?

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
N15 C97 N16 C95 -175.8(19) . . . . ?
N15 C97 N16 C94 0.0 . . . . ?
C95 N16 C94 C93 175.8(19) . . . . ?
C97 N16 C94 C93 0.0 . . . . ?
N16 C94 C93 N15 0.0 . . . . ?
N16 C97 N15 C93 0.0 . . . . ?
N16 C97 N15 C98 174.4(14) . . . . ?
C94 C93 N15 C97 0.0 . . . . ?
C94 C93 N15 C98 -174.4(14) . . . . ?
N14 C88 N13 C89 0.0 . . . . ?
N14 C88 N13 C90 172.6(13) . . . . ?
C88 N13 C89 C87 0.0 . . . . ?
C90 N13 C89 C87 -170.9(16) . . . . ?
N13 C89 C87 N14 0.0 . . . . ?
C89 C87 N14 C113 177.6(14) . . . . ?
C89 C87 N14 C88 0.0 . . . . ?
N13 C88 N14 C113 -177.8(12) . . . . ?
N13 C88 N14 C87 0.0 . . . . ?
C7 C2 C3 C4 -2.7(16) . . . . ?
N3 C2 C3 C4 172.0(9) . . . . ?
C2 C3 C4 C5 4.4(16) . . . . ?
C3 C4 C5 C6 -4.8(18) . . . . ?
C4 C5 C6 C7 3.3(17) . . . . ?
C3 C2 C7 N2 -178.5(9) . . . . ?
N3 C2 C7 N2 6.8(12) . . . . ?
C3 C2 C7 C6 0.9(14) . . . . ?
N3 C2 C7 C6 -173.8(7) . . . . ?
C5 C6 C7 C2 -1.0(13) . . . . ?
C5 C6 C7 N2 178.4(9) . . . . ?
C14 C9 C10 C11 -1.9(14) . . . . ?
N1 C9 C10 C11 177.3(9) . . . . ?
C9 C10 C11 C12 5.2(17) . . . . ?
C10 C11 C12 C13 -5.8(18) . . . . ?
C10 C11 C12 O9 174.3(10) . . . . ?
C11 C12 C13 C14 3.1(15) . . . . ?
O9 C12 C13 C14 -177.0(9) . . . . ?
N1 C9 C14 C13 -179.6(9) . . . . ?
C10 C9 C14 C13 -0.3(16) . . . . ?
C12 C13 C14 C9 -0.2(16) . . . . ?
O9 C15 C16 O8 -60.4(15) . . . . ?
O8 C17 C18 O7 79.0(15) . . . . ?
O6 C19 C20 O7 -76(2) . . . . ?
O6 C21 C22 O5 -54.4(18) . . . . ?
O5 C23 C24 O4 72.7(10) . . . . ?
O4 C25 C26 C27 178.7(9) . . . . ?
C30 C25 C26 C27 0.1(14) . . . . ?
C25 C26 C27 C28 3.5(15) . . . . ?
C26 C27 C28 C29 -4.1(14) . . . . ?
C26 C27 C28 N6 177.9(9) . . . . ?
N6 C28 C29 C30 179.6(8) . . . . ?
C27 C28 C29 C30 1.4(14) . . . . ?
C26 C25 C30 C29 -2.7(13) . . . . ?
O4 C25 C30 C29 178.5(7) . . . . ?
C28 C29 C30 C25 2.0(14) . . . . ?
C37 C32 C33 C34 1.5(16) . . . . ?
N5 C32 C33 C34 -177.3(10) . . . . ?
C32 C33 C34 C35 -3.8(18) . . . . ?
C33 C34 C35 C36 0.2(18) . . . . ?
C34 C35 C36 C37 5.4(16) . . . . ?
N5 C32 C37 C36 -177.0(8) . . . . ?
C33 C32 C37 C36 4.1(14) . . . . ?
N5 C32 C37 N4 -0.5(14) . . . . ?
C33 C32 C37 N4 -179.4(8) . . . . ?
C35 C36 C37 C32 -7.7(15) . . . . ?
C35 C36 C37 N4 175.7(9) . . . . ?
C44 C39 C40 C41 0.6(12) . . . . ?
N8 C39 C40 C41 -177.7(7) . . . . ?
C39 C40 C41 C42 -1.7(13) . . . . ?
C40 C41 C42 C43 1.6(13) . . . . ?
C41 C42 C43 C44 -0.4(13) . . . . ?
C40 C39 C44 C43 0.6(12) . . . . ?
N8 C39 C44 C43 178.8(7) . . . . ?
C40 C39 C44 N9 176.9(7) . . . . ?
N8 C39 C44 N9 -4.9(11) . . . . ?
C42 C43 C44 C39 -0.7(12) . . . . ?
C42 C43 C44 N9 -176.9(7) . . . . ?
C51 C46 C47 C48 -3.3(12) . . . . ?
N10 C46 C47 C48 179.5(7) . . . . ?
C46 C47 C48 C49 2.6(13) . . . . ?
C47 C48 C49 O12 177.8(8) . . . . ?
C47 C48 C49 C50 0.5(14) . . . . ?
C48 C49 C50 C51 -2.8(14) . . . . ?
O12 C49 C50 C51 179.7(8) . . . . ?
N10 C46 C51 C50 178.3(8) . . . . ?
C47 C46 C51 C50 0.9(13) . . . . ?
C49 C50 C51 C46 2.1(14) . . . . ?
O12 C52 C53 O13 -58.8(18) . . . . ?
O13 C54 C55 O14 59.7(19) . . . . ?
O15 C56 C57 O14 -94.5(13) . . . . ?
O15 C58 C59 O16 -71.9(11) . . . . ?
O16 C60 C61 O17 72.1(8) . . . . ?
C67 C62 C63 C64 0.1(12) . . . . ?
O17 C62 C63 C64 179.0(7) . . . . ?
C62 C63 C64 C65 0.4(13) . . . . ?
C63 C64 C65 C66 0.1(12) . . . . ?
C63 C64 C65 N11 -177.2(7) . . . . ?
C64 C65 C66 C67 -1.1(12) . . . . ?
N11 C65 C66 C67 176.0(7) . . . . ?
O17 C62 C67 C66 -179.8(7) . . . . ?
C63 C62 C67 C66 -1.0(12) . . . . ?
C65 C66 C67 C62 1.6(13) . . . . ?
C74 C69 C70 C71 -0.9(13) . . . . ?
N12 C69 C70 C71 177.2(8) . . . . ?
C69 C70 C71 C72 3.4(14) . . . . ?
C70 C71 C72 C73 -2.6(16) . . . . ?
C71 C72 C73 C74 -0.7(15) . . . . ?
C70 C69 C74 N7 178.5(7) . . . . ?
N12 C69 C74 N7 0.4(12) . . . . ?
C70 C69 C74 C73 -2.3(12) . . . . ?
N12 C69 C74 C73 179.5(7) . . . . ?
C72 C73 C74 C69 3.2(13) . . . . ?
C72 C73 C74 N7 -177.7(8) . . . . ?
O19 C75 C76 O20 58.2(16) . . . . ?
O20 C77 C78 O21 -58.6(15) . . . . ?
O21 C79 C80 O22 66.5(15) . . . . ?
O22 C81 C82 O23 -73.7(12) . . . . ?
O22 C81 C82 K1 -24.8(8) . . . . ?
O23 C83 C84 O24 67.8(12) . . . . ?
O24 C85 C86 O19 -61.4(14) . . . . ?
O24 C85 C86 K1 -21.0(8) . . . . ?
C88 N13 C90 C91 76.1(14) . . . . ?
C89 N13 C90 C91 -113.7(14) . . . . ?
C97 N16 C95 C96 151(2) . . . . ?
C94 N16 C95 C96 -24(4) . . . . ?
O23 C82 K1 O10 -111.4(7) . . . . ?
C81 C82 K1 O10 125.6(7) . . . . ?
O23 C82 K1 O24 -20.6(7) . . . . ?
C81 C82 K1 O24 -143.6(7) . . . . ?
O23 C82 K1 O20 119.5(7) . . . . ?
C81 C82 K1 O20 -3.5(10) . . . . ?
O23 C82 K1 O19 3.0(9) . . . . ?
C81 C82 K1 O19 -120.0(7) . . . . ?
O23 C82 K1 O22 140.0(8) . . . . ?
C81 C82 K1 O22 17.0(6) . . . . ?
C81 C82 K1 O23 -123.0(11) . . . . ?
O23 C82 K1 O21 131.8(7) . . . . ?
C81 C82 K1 O21 8.7(7) . . . . ?
O23 C82 K1 C86 -16.5(8) . . . . ?
C81 C82 K1 C86 -139.6(6) . . . . ?
O19 C86 K1 O10 -134.0(7) . . . . ?
C85 C86 K1 O10 94.5(8) . . . . ?
O19 C86 K1 O24 147.7(10) . . . . ?
C85 C86 K1 O24 16.2(7) . . . . ?
O19 C86 K1 O20 -19.2(7) . . . . ?
C85 C86 K1 O20 -150.7(8) . . . . ?
C85 C86 K1 O19 -131.5(13) . . . . ?
O19 C86 K1 O22 102.0(9) . . . . ?
C85 C86 K1 O22 -29.5(12) . . . . ?
O19 C86 K1 O23 135.4(7) . . . . ?
C85 C86 K1 O23 3.9(8) . . . . ?
O19 C86 K1 O21 6.2(9) . . . . ?
C85 C86 K1 O21 -125.4(7) . . . . ?
O19 C86 K1 C82 141.7(7) . . . . ?
C85 C86 K1 C82 10.1(9) . . . . ?
O1 C8 N1 C9 -5.5(16) . . . . ?
N2 C8 N1 C9 172.9(8) . . . . ?
C14 C9 N1 C8 -171.1(9) . . . . ?
C10 C9 N1 C8 9.7(15) . . . . ?
C2 C7 N2 C8 -146.6(9) . . . . ?
C6 C7 N2 C8 34.0(13) . . . . ?
O1 C8 N2 C7 -15.0(14) . . . . ?
N1 C8 N2 C7 166.5(8) . . . . ?
O2 C1 N3 C2 13.2(13) . . . . ?
N4 C1 N3 C2 -165.5(7) . . . . ?
C3 C2 N3 C1 -64.2(12) . . . . ?
C7 C2 N3 C1 110.7(10) . . . . ?
O2 C1 N4 C37 -2.0(14) . . . . ?
N3 C1 N4 C37 176.7(7) . . . . ?
C32 C37 N4 C1 -122.0(10) . . . . ?
C36 C37 N4 C1 54.5(12) . . . . ?
O3 C31 N5 C32 -10.7(16) . . . . ?
N6 C31 N5 C32 169.4(9) . . . . ?
C37 C32 N5 C31 -173.5(9) . . . . ?
C33 C32 N5 C31 5.3(17) . . . . ?
O3 C31 N6 C28 18.0(16) . . . . ?
N5 C31 N6 C28 -162.1(9) . . . . ?
C29 C28 N6 C31 160.5(9) . . . . ?
C27 C28 N6 C31 -21.5(16) . . . . ?
O10 C38 N7 C74 -7.9(12) . . . . ?
N8 C38 N7 C74 171.4(7) . . . . ?
C69 C74 N7 C38 -124.2(8) . . . . ?
C73 C74 N7 C38 56.7(11) . . . . ?
O10 C38 N8 C39 1.6(12) . . . . ?
N7 C38 N8 C39 -177.7(6) . . . . ?
C44 C39 N8 C38 135.9(8) . . . . ?
C40 C39 N8 C38 -45.8(10) . . . . ?
O11 C45 N9 C44 -17.1(12) . . . . ?
N10 C45 N9 C44 163.0(6) . . . . ?
C39 C44 N9 C45 -132.2(8) . . . . ?
C43 C44 N9 C45 44.1(11) . . . . ?
O11 C45 N10 C46 -1.4(12) . . . . ?
N9 C45 N10 C46 178.5(7) . . . . ?
C51 C46 N10 C45 175.4(7) . . . . ?
C47 C46 N10 C45 -7.4(12) . . . . ?
C66 C65 N11 C68 -8.3(12) . . . . ?
C64 C65 N11 C68 168.7(7) . . . . ?
O18 C68 N11 C65 18.4(12) . . . . ?
N12 C68 N11 C65 -163.8(7) . . . . ?
O18 C68 N12 C69 9.6(13) . . . . ?
N11 C68 N12 C69 -168.2(7) . . . . ?
C74 C69 N12 C68 148.9(8) . . . . ?
C70 C69 N12 C68 -29.3(12) . . . . ?
C26 C25 O4 C24 6.8(13) . . . . ?
C30 C25 O4 C24 -174.5(7) . . . . ?
C23 C24 O4 C25 175.3(8) . . . . ?
C24 C23 O5 C22 172.7(8) . . . . ?
C21 C22 O5 C23 -176.4(10) . . . . ?
C22 C21 O6 C19 -172.2(13) . . . . ?
C20 C19 O6 C21 -95(2) . . . . ?
C19 C20 O7 C18 173.9(14) . . . . ?
C17 C18 O7 C20 157.3(13) . . . . ?
C15 C16 O8 C17 -163.9(12) . . . . ?
C18 C17 O8 C16 175.0(13) . . . . ?
C16 C15 O9 C12 -175.6(9) . . . . ?
C11 C12 O9 C15 3.5(18) . . . . ?
C13 C12 O9 C15 -176.4(9) . . . . ?
N8 C38 O10 K1 -82.9(11) . . . . ?
N7 C38 O10 K1 96.4(9) . . . . ?
O24 K1 O10 C38 -63.6(8) . . . . ?
O20 K1 O10 C38 172.7(8) . . . . ?
O19 K1 O10 C38 -120.7(8) . . . . ?
O22 K1 O10 C38 55.9(8) . . . . ?
O23 K1 O10 C38 -4.1(8) . . . . ?
O21 K1 O10 C38 108.8(8) . . . . ?
C82 K1 O10 C38 16.4(8) . . . . ?
C86 K1 O10 C38 -103.8(8) . . . . ?
C48 C49 O12 C52 12.6(14) . . . . ?
C50 C49 O12 C52 -170.1(10) . . . . ?
C53 C52 O12 C49 -173.8(10) . . . . ?
C52 C53 O13 C54 -166.4(11) . . . . ?
C55 C54 O13 C53 -160.5(15) . . . . ?
C54 C55 O14 C57 171.7(14) . . . . ?
C56 C57 O14 C55 -179.6(12) . . . . ?
C59 C58 O15 C56 -155.0(11) . . . . ?
C57 C56 O15 C58 -70.7(17) . . . . ?
C61 C60 O16 C59 175.0(7) . . . . ?
C58 C59 O16 C60 -174.4(8) . . . . ?
C67 C62 O17 C61 4.4(11) . . . . ?
C63 C62 O17 C61 -174.5(7) . . . . ?
C60 C61 O17 C62 171.1(6) . . . . ?
C76 C75 O19 C86 -179.5(10) . . . . ?
C76 C75 O19 K1 -55.8(12) . . . . ?
C85 C86 O19 C75 -177.3(11) . . . . ?
K1 C86 O19 C75 125.4(11) . . . . ?
C85 C86 O19 K1 57.3(12) . . . . ?
O10 K1 O19 C75 -77.2(8) . . . . ?
O24 K1 O19 C75 -151.9(9) . . . . ?
O20 K1 O19 C75 30.0(8) . . . . ?
O22 K1 O19 C75 109.9(9) . . . . ?
O23 K1 O19 C75 -177.5(8) . . . . ?
O21 K1 O19 C75 56.9(9) . . . . ?
C82 K1 O19 C75 -178.8(8) . . . . ?
C86 K1 O19 C75 -128.0(12) . . . . ?
O10 K1 O19 C86 50.8(8) . . . . ?
O24 K1 O19 C86 -23.9(7) . . . . ?
O20 K1 O19 C86 158.0(8) . . . . ?
O22 K1 O19 C86 -122.1(8) . . . . ?
O23 K1 O19 C86 -49.5(8) . . . . ?
O21 K1 O19 C86 -175.1(7) . . . . ?
C82 K1 O19 C86 -50.8(9) . . . . ?
C78 C77 O20 C76 177.6(10) . . . . ?
C78 C77 O20 K1 24.2(15) . . . . ?
C75 C76 O20 C77 175.9(12) . . . . ?
C75 C76 O20 K1 -28.0(15) . . . . ?
O10 K1 O20 C77 -104.0(9) . . . . ?
O24 K1 O20 C77 150.6(9) . . . . ?
O19 K1 O20 C77 152.6(10) . . . . ?
O22 K1 O20 C77 3.1(10) . . . . ?
O23 K1 O20 C77 68.3(12) . . . . ?
O21 K1 O20 C77 3.1(9) . . . . ?
C82 K1 O20 C77 17.8(13) . . . . ?
C86 K1 O20 C77 160.6(10) . . . . ?
O10 K1 O20 C76 102.7(8) . . . . ?
O24 K1 O20 C76 -2.7(9) . . . . ?
O19 K1 O20 C76 -0.7(8) . . . . ?
O22 K1 O20 C76 -150.2(8) . . . . ?
O23 K1 O20 C76 -85.0(11) . . . . ?
O21 K1 O20 C76 -150.2(9) . . . . ?
C82 K1 O20 C76 -135.6(9) . . . . ?
C86 K1 O20 C76 7.3(8) . . . . ?
C80 C79 O21 C78 -176.0(10) . . . . ?
C80 C79 O21 K1 -59.5(12) . . . . ?
C77 C78 O21 C79 177.0(11) . . . . ?
C77 C78 O21 K1 58.4(11) . . . . ?
O10 K1 O21 C79 -47.3(9) . . . . ?
O24 K1 O21 C79 116.1(9) . . . . ?
O20 K1 O21 C79 -151.4(9) . . . . ?
O19 K1 O21 C79 -179.3(8) . . . . ?
O22 K1 O21 C79 28.7(8) . . . . ?
O23 K1 O21 C79 52.9(9) . . . . ?
C82 K1 O21 C79 35.4(9) . . . . ?
C86 K1 O21 C79 178.2(8) . . . . ?
O10 K1 O21 C78 71.9(8) . . . . ?
O24 K1 O21 C78 -124.7(8) . . . . ?
O20 K1 O21 C78 -32.1(7) . . . . ?
O19 K1 O21 C78 -60.1(8) . . . . ?
O22 K1 O21 C78 147.9(8) . . . . ?
O23 K1 O21 C78 172.1(7) . . . . ?
C82 K1 O21 C78 154.7(7) . . . . ?
C86 K1 O21 C78 -62.5(8) . . . . ?
C79 C80 O22 C81 179.9(10) . . . . ?
C79 C80 O22 K1 -36.9(14) . . . . ?
C82 C81 O22 C80 -179.8(10) . . . . ?
C82 C81 O22 K1 34.0(11) . . . . ?
O10 K1 O22 C80 127.7(9) . . . . ?
O24 K1 O22 C80 -140.4(9) . . . . ?
O20 K1 O22 C80 7.5(10) . . . . ?
O19 K1 O22 C80 -58.8(12) . . . . ?
O23 K1 O22 C80 -146.3(10) . . . . ?
O21 K1 O22 C80 7.5(9) . . . . ?
C82 K1 O22 C80 -162.4(11) . . . . ?
C86 K1 O22 C80 -107.6(11) . . . . ?
O10 K1 O22 C81 -90.0(7) . . . . ?
O24 K1 O22 C81 1.9(8) . . . . ?
O20 K1 O22 C81 149.8(7) . . . . ?
O19 K1 O22 C81 83.5(9) . . . . ?
O23 K1 O22 C81 -4.0(7) . . . . ?
O21 K1 O22 C81 149.8(8) . . . . ?
C82 K1 O22 C81 -20.1(7) . . . . ?
C86 K1 O22 C81 34.7(11) . . . . ?
C81 C82 O23 C83 178.6(9) . . . . ?
K1 C82 O23 C83 112.3(9) . . . . ?
C81 C82 O23 K1 66.3(10) . . . . ?
C84 C83 O23 C82 -175.4(9) . . . . ?
C84 C83 O23 K1 -63.2(9) . . . . ?
O10 K1 O23 C82 66.8(7) . . . . ?
O24 K1 O23 C82 156.3(7) . . . . ?
O20 K1 O23 C82 -106.4(8) . . . . ?
O19 K1 O23 C82 -177.7(7) . . . . ?
O22 K1 O23 C82 -29.7(7) . . . . ?
O21 K1 O23 C82 -52.4(7) . . . . ?
C86 K1 O23 C82 165.7(7) . . . . ?
O10 K1 O23 C83 -56.1(6) . . . . ?
O24 K1 O23 C83 33.5(6) . . . . ?
O20 K1 O23 C83 130.8(7) . . . . ?
O19 K1 O23 C83 59.4(6) . . . . ?
O22 K1 O23 C83 -152.5(6) . . . . ?
O21 K1 O23 C83 -175.2(6) . . . . ?
C82 K1 O23 C83 -122.8(10) . . . . ?
C86 K1 O23 C83 42.8(6) . . . . ?
C83 C84 O24 C85 177.7(10) . . . . ?
C83 C84 O24 K1 -31.1(13) . . . . ?
C86 C85 O24 C84 -177.4(10) . . . . ?
C86 C85 O24 K1 31.9(12) . . . . ?
O10 K1 O24 C84 87.1(8) . . . . ?
O20 K1 O24 C84 -153.2(7) . . . . ?
O19 K1 O24 C84 -155.1(9) . . . . ?
O22 K1 O24 C84 -8.3(9) . . . . ?
O23 K1 O24 C84 -2.3(7) . . . . ?
O21 K1 O24 C84 -78.2(10) . . . . ?
C82 K1 O24 C84 6.5(8) . . . . ?
C86 K1 O24 C84 -168.3(10) . . . . ?
O10 K1 O24 C85 -123.3(8) . . . . ?
O20 K1 O24 C85 -3.6(9) . . . . ?
O19 K1 O24 C85 -5.5(8) . . . . ?
O22 K1 O24 C85 141.3(8) . . . . ?
O23 K1 O24 C85 147.3(9) . . . . ?
O21 K1 O24 C85 71.4(10) . . . . ?
C82 K1 O24 C85 156.1(8) . . . . ?
C86 K1 O24 C85 -18.6(8) . . . . ?

_diffrn_measured_fraction_theta_max 0.990
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.990
_refine_diff_density_max         1.004
_refine_diff_density_min         -0.699
_refine_diff_density_rms         0.092
####################################################################### 
# 
# 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_03
_database_code_depnum_ccdc_archive 'CCDC 1456033'
_audit_update_record             
;
2016-02-26 deposited with the CCDC.
2016-04-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C116 H174 N17 O27 P'
_chemical_formula_weight         2269.69

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   'P-1   '

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   14.782(2)
_cell_length_b                   19.415(3)
_cell_length_c                   21.552(3)
_cell_angle_alpha                85.538(2)
_cell_angle_beta                 85.989(2)
_cell_angle_gamma                89.867(2)
_cell_volume                     6151.5(17)
_cell_formula_units_Z            2
_cell_measurement_temperature    188(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            light-yellow
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.225
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2440
_exptl_absorpt_coefficient_mu    0.100
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.9755
_exptl_absorpt_correction_T_max  0.9804
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      188(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX II area detector'
_diffrn_measurement_method       'ω scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            44300
_diffrn_reflns_av_R_equivalents  0.0689
_diffrn_reflns_av_sigmaI/netI    0.1528
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.62
_diffrn_reflns_theta_max         26.37
_reflns_number_total             24370
_reflns_number_gt                10776
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART APEX II'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL

_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)+(0.0010P)²+36.0349P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    CONSTR
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         24370
_refine_ls_number_parameters     1429
_refine_ls_number_restraints     1200
_refine_ls_R_factor_all          0.2401
_refine_ls_R_factor_gt           0.1300
_refine_ls_wR_factor_ref         0.3015
_refine_ls_wR_factor_gt          0.2572
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_restrained_S_all      1.141
_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 0.8228(4) 0.1024(3) 0.2638(3) 0.0306(15) Uani 1 1 d U . .
C2 C 0.8512(4) 0.0884(3) 0.1547(3) 0.0312(15) Uani 1 1 d U . .
C3 C 0.8368(5) 0.0240(4) 0.1357(4) 0.0431(18) Uani 1 1 d U . .
H3 H 0.8526 -0.0157 0.1613 0.052 Uiso 1 1 calc R . .
C4 C 0.7998(5) 0.0160(4) 0.0797(4) 0.051(2) Uani 1 1 d U . .
H4 H 0.7903 -0.0290 0.0668 0.061 Uiso 1 1 calc R . .
C5 C 0.7768(6) 0.0725(5) 0.0427(4) 0.057(2) Uani 1 1 d U . .
H5 H 0.7513 0.0667 0.0042 0.068 Uiso 1 1 calc R . .
C6 C 0.7904(5) 0.1384(4) 0.0608(3) 0.0453(19) Uani 1 1 d U . .
H6 H 0.7743 0.1777 0.0350 0.054 Uiso 1 1 calc R . .
C7 C 0.8282(4) 0.1462(4) 0.1177(3) 0.0357(17) Uani 1 1 d U . .
C8 C 0.7968(4) 0.2695(4) 0.1289(3) 0.0352(17) Uani 1 1 d U . .
C9 C 0.7965(4) 0.3915(4) 0.1573(3) 0.0389(18) Uani 1 1 d U . .
C10 C 0.7321(5) 0.4191(4) 0.1182(4) 0.047(2) Uani 1 1 d U . .
H10 H 0.7025 0.3902 0.0923 0.056 Uiso 1 1 calc R . .
C11 C 0.7115(5) 0.4890(4) 0.1175(4) 0.054(2) Uani 1 1 d U . .
H11 H 0.6686 0.5080 0.0901 0.065 Uiso 1 1 calc R . .
C12 C 0.7524(5) 0.5311(4) 0.1560(4) 0.057(2) Uani 1 1 d U . .
C13 C 0.8128(5) 0.5035(4) 0.1983(4) 0.050(2) Uani 1 1 d U . .
H13 H 0.8387 0.5318 0.2264 0.060 Uiso 1 1 calc R . .
C14 C 0.8341(5) 0.4340(4) 0.1985(4) 0.046(2) Uani 1 1 d U . .
H14 H 0.8751 0.4147 0.2271 0.055 Uiso 1 1 calc R . .
C15 C 0.7889(10) 0.6430(6) 0.1241(7) 0.123(5) Uani 1 1 d U . .
H15A H 0.7989 0.6296 0.0808 0.148 Uiso 1 1 calc R . .
H15B H 0.8476 0.6392 0.1436 0.148 Uiso 1 1 calc R . .
C16 C 0.7575(8) 0.7165(5) 0.1229(6) 0.093(4) Uani 1 1 d U . .
H16A H 0.7572 0.7358 0.0790 0.111 Uiso 1 1 calc R . .
H16B H 0.6945 0.7178 0.1418 0.111 Uiso 1 1 calc R . .
C17 C 0.7839(11) 0.8264(7) 0.1520(7) 0.126(5) Uani 1 1 d U . .
H17A H 0.7465 0.8397 0.1167 0.152 Uiso 1 1 calc R . .
H17B H 0.8408 0.8536 0.1456 0.152 Uiso 1 1 calc R . .
C18 C 0.7336(10) 0.8451(7) 0.2117(7) 0.118(5) Uani 1 1 d U . .
H18A H 0.7262 0.8958 0.2113 0.142 Uiso 1 1 calc R . .
H18B H 0.6726 0.8235 0.2160 0.142 Uiso 1 1 calc R . .
C19 C 0.728(2) 0.8368(16) 0.3145(14) 0.272(14) Uani 1 1 d U . .
H19A H 0.6676 0.8502 0.3011 0.327 Uiso 1 1 calc R . .
H19B H 0.7204 0.7930 0.3412 0.327 Uiso 1 1 calc R . .
C20 C 0.7517(12) 0.8801(9) 0.3474(8) 0.141(6) Uani 1 1 d U . .
H20A H 0.7265 0.8622 0.3892 0.169 Uiso 1 1 calc R . .
H20B H 0.7126 0.9198 0.3355 0.169 Uiso 1 1 calc R . .
C21 C 0.8876(8) 0.9358(6) 0.3160(5) 0.086(3) Uani 1 1 d U . .
H21A H 0.8562 0.9712 0.2898 0.103 Uiso 1 1 calc R . .
H21B H 0.9039 0.8977 0.2894 0.103 Uiso 1 1 calc R . .
C22 C 0.9703(8) 0.9660(5) 0.3317(5) 0.087(3) Uani 1 1 d U . .
H22A H 0.9561 1.0038 0.3590 0.104 Uiso 1 1 calc R . .
H22B H 1.0037 0.9861 0.2931 0.104 Uiso 1 1 calc R . .
C23 C 1.0899(8) 0.8859(5) 0.3227(5) 0.085(3) Uani 1 1 d U . .
H23A H 1.1321 0.9217 0.3023 0.102 Uiso 1 1 calc R . .
H23B H 1.0584 0.8648 0.2897 0.102 Uiso 1 1 calc R . .
C24 C 1.1446(8) 0.8291(5) 0.3599(5) 0.086(3) Uani 1 1 d U . .
H24A H 1.2017 0.8182 0.3358 0.103 Uiso 1 1 calc R . .
H24B H 1.1596 0.8449 0.4005 0.103 Uiso 1 1 calc R . .
C25 C 1.1195(7) 0.7217(4) 0.4159(4) 0.070(3) Uani 1 1 d U . .
H25A H 1.1163 0.7425 0.4565 0.084 Uiso 1 1 calc R . .
H25B H 1.1836 0.7103 0.4046 0.084 Uiso 1 1 calc R . .
C26 C 1.0629(7) 0.6579(4) 0.4207(4) 0.061(2) Uani 1 1 d U . .
H26A H 1.0724 0.6303 0.4602 0.073 Uiso 1 1 calc R . .
H26B H 0.9979 0.6704 0.4205 0.073 Uiso 1 1 calc R . .
C27 C 1.0452(6) 0.5560(4) 0.3671(4) 0.052(2) Uani 1 1 d U . .
C28 C 0.9772(7) 0.5304(4) 0.4095(4) 0.061(2) Uani 1 1 d U . .
H28 H 0.9568 0.5570 0.4429 0.074 Uiso 1 1 calc R . .
C29 C 0.9380(6) 0.4665(4) 0.4047(4) 0.058(2) Uani 1 1 d U . .
H29 H 0.8910 0.4501 0.4345 0.070 Uiso 1 1 calc R . .
C30 C 0.9667(5) 0.4260(4) 0.3564(3) 0.0420(18) Uani 1 1 d U . .
C31 C 1.0357(6) 0.4528(4) 0.3139(3) 0.0444(19) Uani 1 1 d U . .
H31 H 1.0567 0.4263 0.2806 0.053 Uiso 1 1 calc R . .
C32 C 1.0743(6) 0.5163(4) 0.3187(4) 0.056(2) Uani 1 1 d U . .
H32 H 1.1209 0.5331 0.2889 0.067 Uiso 1 1 calc R . .
C33 C 0.8794(5) 0.3195(4) 0.3901(3) 0.0393(18) Uani 1 1 d U . .
C34 C 0.8023(4) 0.2054(4) 0.3958(3) 0.0342(16) Uani 1 1 d U . .
C35 C 0.7479(6) 0.2137(4) 0.4506(4) 0.053(2) Uani 1 1 d U . .
H35 H 0.7493 0.2561 0.4699 0.063 Uiso 1 1 calc R . .
C36 C 0.6915(6) 0.1598(5) 0.4772(4) 0.056(2) Uani 1 1 d U . .
H36 H 0.6547 0.1657 0.5143 0.067 Uiso 1 1 calc R . .
C37 C 0.6894(5) 0.0976(4) 0.4495(4) 0.050(2) Uani 1 1 d U . .
H37 H 0.6512 0.0610 0.4674 0.060 Uiso 1 1 calc R . .
C38 C 0.7434(5) 0.0897(4) 0.3956(3) 0.0386(17) Uani 1 1 d U . .
H38 H 0.7418 0.0474 0.3764 0.046 Uiso 1 1 calc R . .
C39 C 0.7997(4) 0.1425(4) 0.3690(3) 0.0333(16) Uani 1 1 d U . .
C40 C 0.2204(4) 0.0944(3) 0.2329(3) 0.0311(16) Uani 1 1 d U . .
C41 C 0.2054(5) 0.0983(3) 0.3450(3) 0.0370(17) Uani 1 1 d U . .
C42 C 0.1995(6) 0.0399(4) 0.3846(4) 0.059(2) Uani 1 1 d U . .
H42 H 0.1697 0.0003 0.3724 0.070 Uiso 1 1 calc R . .
C43 C 0.2358(7) 0.0372(5) 0.4420(5) 0.073(3) Uani 1 1 d U . .
H43 H 0.2319 -0.0041 0.4688 0.087 Uiso 1 1 calc R . .
C44 C 0.2779(6) 0.0950(5) 0.4601(4) 0.058(2) Uani 1 1 d U . .
H44 H 0.3023 0.0939 0.4998 0.070 Uiso 1 1 calc R . .
C45 C 0.2844(5) 0.1540(4) 0.4210(3) 0.0434(19) Uani 1 1 d U . .
H45 H 0.3144 0.1934 0.4334 0.052 Uiso 1 1 calc R . .
C46 C 0.2475(5) 0.1570(4) 0.3634(3) 0.0356(17) Uani 1 1 d U . .
C47 C 0.3021(5) 0.2751(3) 0.3223(3) 0.0333(16) Uani 1 1 d U . .
C48 C 0.3130(5) 0.3922(3) 0.2659(3) 0.0365(17) Uani 1 1 d U . .
C49 C 0.3958(5) 0.4139(4) 0.2833(4) 0.060(2) Uani 1 1 d U . .
H49 H 0.4288 0.3850 0.3112 0.071 Uiso 1 1 calc R . .
C50 C 0.4306(6) 0.4773(4) 0.2606(5) 0.069(3) Uani 1 1 d U . .
H50 H 0.4870 0.4923 0.2734 0.083 Uiso 1 1 calc R . .
C51 C 0.3830(6) 0.5197(4) 0.2187(5) 0.059(2) Uani 1 1 d U . .
C52 C 0.3001(5) 0.4996(4) 0.2032(4) 0.051(2) Uani 1 1 d U . .
H52 H 0.2666 0.5287 0.1757 0.061 Uiso 1 1 calc R . .
C53 C 0.2647(5) 0.4370(4) 0.2274(4) 0.0432(19) Uani 1 1 d U . .
H53 H 0.2057 0.4241 0.2176 0.052 Uiso 1 1 calc R . .
C54 C 0.4980(11) 0.5900(8) 0.1700(8) 0.147(3) Uani 1 1 d U . .
H54A H 0.5157 0.5461 0.1521 0.177 Uiso 1 1 calc R . .
H54B H 0.5372 0.5958 0.2047 0.177 Uiso 1 1 calc R . .
C55 C 0.5202(11) 0.6489(8) 0.1196(8) 0.147(3) Uani 1 1 d U . .
H55A H 0.5863 0.6582 0.1154 0.177 Uiso 1 1 calc R . .
H55B H 0.5009 0.6365 0.0788 0.177 Uiso 1 1 calc R . .
C56 C 0.4826(11) 0.7615(8) 0.0819(9) 0.160(3) Uani 1 1 d U . .
H56A H 0.4332 0.7592 0.0534 0.192 Uiso 1 1 calc R . .
H56B H 0.5425 0.7617 0.0582 0.192 Uiso 1 1 calc R . .
C57 C 0.4695(11) 0.8290(9) 0.1311(9) 0.169(3) Uani 1 1 d U . .
H57A H 0.4929 0.8171 0.1726 0.203 Uiso 1 1 calc R . .
H57B H 0.4971 0.8727 0.1122 0.203 Uiso 1 1 calc R . .
C58 C 0.3449(9) 0.8895(8) 0.1693(7) 0.119(3) Uani 1 1 d U . .
H58A H 0.3625 0.9328 0.1441 0.143 Uiso 1 1 calc R . .
H58B H 0.3788 0.8860 0.2074 0.143 Uiso 1 1 calc R . .
C59 C 0.2457(9) 0.8871(7) 0.1853(7) 0.119(3) Uani 1 1 d U . .
H59A H 0.2295 0.8417 0.2074 0.143 Uiso 1 1 calc R . .
H59B H 0.2293 0.9232 0.2140 0.143 Uiso 1 1 calc R . .
C60 C 0.1038(6) 0.9204(4) 0.1477(4) 0.055(2) Uani 1 1 d U . .
H60A H 0.0717 0.8844 0.1759 0.066 Uiso 1 1 calc R . .
H60B H 0.1071 0.9626 0.1704 0.066 Uiso 1 1 calc R . .
C61 C 0.0535(6) 0.9350(5) 0.0941(5) 0.066(3) Uani 1 1 d U . .
H61A H 0.0024 0.9662 0.1042 0.079 Uiso 1 1 calc R . .
H61B H 0.0930 0.9582 0.0598 0.079 Uiso 1 1 calc R . .
C62 C -0.0113(6) 0.8791(4) 0.0140(4) 0.056(2) Uani 1 1 d U . .
H62A H 0.0394 0.8947 -0.0163 0.068 Uiso 1 1 calc R . .
H62B H -0.0595 0.9145 0.0122 0.068 Uiso 1 1 calc R . .
C63 C -0.0467(6) 0.8134(4) -0.0030(4) 0.053(2) Uani 1 1 d U . .
H63A H -0.1027 0.8014 0.0235 0.064 Uiso 1 1 calc R . .
H63B H -0.0628 0.8186 -0.0470 0.064 Uiso 1 1 calc R . .
C64 C -0.0130(5) 0.7005(4) -0.0252(4) 0.046(2) Uani 1 1 d U . .
H64A H -0.0168 0.7126 -0.0704 0.056 Uiso 1 1 calc R . .
H64B H -0.0741 0.6861 -0.0072 0.056 Uiso 1 1 calc R . .
C65 C 0.0521(6) 0.6424(4) -0.0155(3) 0.049(2) Uani 1 1 d U . .
H65A H 0.0424 0.6066 -0.0446 0.059 Uiso 1 1 calc R . .
H65B H 0.1154 0.6594 -0.0229 0.059 Uiso 1 1 calc R . .
C66 C 0.0727(6) 0.5506(4) 0.0612(4) 0.047(2) Uani 1 1 d U . .
C67 C 0.1380(6) 0.5203(4) 0.0242(4) 0.060(2) Uani 1 1 d U . .
H67 H 0.1600 0.5444 -0.0139 0.072 Uiso 1 1 calc R . .
C68 C 0.1733(6) 0.4554(4) 0.0405(4) 0.059(2) Uani 1 1 d U . .
H68 H 0.2202 0.4364 0.0147 0.071 Uiso 1 1 calc R . .
C69 C 0.1386(5) 0.4184(4) 0.0956(3) 0.0407(18) Uani 1 1 d U . .
C70 C 0.0714(5) 0.4490(3) 0.1329(3) 0.0345(16) Uani 1 1 d U . .
H70 H 0.0472 0.4245 0.1702 0.041 Uiso 1 1 calc R . .
C71 C 0.0395(5) 0.5143(4) 0.1166(3) 0.0390(17) Uani 1 1 d U . .
H71 H -0.0053 0.5346 0.1431 0.047 Uiso 1 1 calc R . .
C72 C 0.2173(5) 0.3070(4) 0.0808(3) 0.0372(17) Uani 1 1 d U . .
C73 C 0.2577(4) 0.1834(3) 0.0882(3) 0.0329(16) Uani 1 1 d U . .
C74 C 0.3112(5) 0.1833(4) 0.0318(3) 0.0398(17) Uani 1 1 d U . .
H74 H 0.3256 0.2258 0.0083 0.048 Uiso 1 1 calc R . .
C75 C 0.3429(5) 0.1222(4) 0.0100(4) 0.0458(19) Uani 1 1 d U . .
H75 H 0.3801 0.1233 -0.0278 0.055 Uiso 1 1 calc R . .
C76 C 0.3215(5) 0.0602(4) 0.0418(4) 0.0421(18) Uani 1 1 d U . .
H76 H 0.3426 0.0183 0.0259 0.051 Uiso 1 1 calc R . .
C77 C 0.2696(5) 0.0592(4) 0.0968(4) 0.0400(18) Uani 1 1 d U . .
H77 H 0.2550 0.0161 0.1192 0.048 Uiso 1 1 calc R . .
C78 C 0.2375(4) 0.1197(3) 0.1207(3) 0.0324(16) Uani 1 1 d U . .
C79 C 0.4792(5) 0.1470(4) 0.2752(4) 0.0410(18) Uani 1 1 d U . .
H79A H 0.4208 0.1319 0.2607 0.049 Uiso 1 1 calc R . .
H79B H 0.4650 0.1785 0.3086 0.049 Uiso 1 1 calc R . .
C80 C 0.5272(5) 0.0838(4) 0.3033(4) 0.0461(19) Uani 1 1 d U . .
H80A H 0.5892 0.0965 0.3129 0.055 Uiso 1 1 calc R . .
H80B H 0.5322 0.0480 0.2729 0.055 Uiso 1 1 calc R . .
C81 C 0.4736(6) 0.0551(4) 0.3630(4) 0.063(2) Uani 1 1 d U . .
H81A H 0.4088 0.0512 0.3548 0.075 Uiso 1 1 calc R . .
H81B H 0.4782 0.0878 0.3957 0.075 Uiso 1 1 calc R . .
C82 C 0.5086(7) -0.0164(5) 0.3870(5) 0.083(3) Uani 1 1 d U . .
H82A H 0.5040 -0.0490 0.3548 0.124 Uiso 1 1 calc R . .
H82B H 0.4720 -0.0333 0.4247 0.124 Uiso 1 1 calc R . .
H82C H 0.5721 -0.0124 0.3966 0.124 Uiso 1 1 calc R . .
C83 C 0.4660(5) 0.2388(4) 0.1937(4) 0.0421(18) Uani 1 1 d U . .
H83A H 0.4398 0.2661 0.2275 0.051 Uiso 1 1 calc R . .
H83B H 0.4156 0.2129 0.1783 0.051 Uiso 1 1 calc R . .
C84 C 0.5047(6) 0.2887(6) 0.1407(5) 0.078(3) Uani 1 1 d U . .
H84A H 0.5560 0.3140 0.1555 0.094 Uiso 1 1 calc R . .
H84B H 0.5290 0.2617 0.1062 0.094 Uiso 1 1 calc R . .
C85 C 0.4403(6) 0.3383(5) 0.1167(4) 0.061(2) Uani 1 1 d U . .
H85A H 0.4163 0.3646 0.1518 0.074 Uiso 1 1 calc R . .
H85B H 0.3888 0.3122 0.1030 0.074 Uiso 1 1 calc R . .
C86 C 0.4710(7) 0.3887(6) 0.0649(5) 0.092(4) Uani 1 1 d U . .
H86A H 0.4970 0.4291 0.0816 0.139 Uiso 1 1 calc R . .
H86B H 0.4193 0.4029 0.0408 0.139 Uiso 1 1 calc R . .
H86C H 0.5171 0.3674 0.0377 0.139 Uiso 1 1 calc R . .
C87 C 0.6131(4) 0.2239(4) 0.2439(3) 0.0382(17) Uani 1 1 d U . .
H87A H 0.6556 0.1882 0.2596 0.046 Uiso 1 1 calc R . .
H87B H 0.6446 0.2501 0.2075 0.046 Uiso 1 1 calc R . .
C88 C 0.5934(6) 0.2723(5) 0.2936(5) 0.069(3) Uani 1 1 d U . .
H88A H 0.5357 0.2965 0.2861 0.083 Uiso 1 1 calc R . .
H88B H 0.5854 0.2452 0.3345 0.083 Uiso 1 1 calc R . .
C89 C 0.6656(5) 0.3241(4) 0.2963(4) 0.054(2) Uani 1 1 d U . .
H89A H 0.6717 0.3511 0.2553 0.064 Uiso 1 1 calc R . .
H89B H 0.7232 0.2989 0.3013 0.064 Uiso 1 1 calc R . .
C90 C 0.6562(7) 0.3738(5) 0.3451(5) 0.084(3) Uani 1 1 d U . .
H90A H 0.5984 0.3983 0.3424 0.126 Uiso 1 1 calc R . .
H90B H 0.7063 0.4071 0.3390 0.126 Uiso 1 1 calc R . .
H90C H 0.6578 0.3488 0.3863 0.126 Uiso 1 1 calc R . .
C91 C 0.5693(5) 0.1404(4) 0.1729(4) 0.047(2) Uani 1 1 d U . .
H91A H 0.6121 0.1077 0.1927 0.057 Uiso 1 1 calc R . .
H91B H 0.6044 0.1690 0.1396 0.057 Uiso 1 1 calc R . .
C92 C 0.4986(5) 0.0990(5) 0.1428(4) 0.057(2) Uani 1 1 d U . .
H92A H 0.4555 0.0771 0.1757 0.069 Uiso 1 1 calc R . .
H92B H 0.4639 0.1305 0.1150 0.069 Uiso 1 1 calc R . .
C93 C 0.5437(7) 0.0438(6) 0.1056(6) 0.092(3) Uani 1 1 d U . .
H93A H 0.5955 0.0641 0.0787 0.111 Uiso 1 1 calc R . .
H93B H 0.4998 0.0253 0.0784 0.111 Uiso 1 1 calc R . .
C94 C 0.0916(7) 0.7236(5) 0.1450(6) 0.075(3) Uani 1 1 d U . .
H94 H 0.0502 0.7392 0.1153 0.090 Uiso 1 1 calc R . .
C95 C 0.2150(7) 0.6903(6) 0.1890(5) 0.084(3) Uani 1 1 d U . .
H95 H 0.2764 0.6781 0.1943 0.101 Uiso 1 1 calc R . .
C96 C 0.1487(5) 0.6917(4) 0.2335(4) 0.048(2) Uani 1 1 d U . .
H96 H 0.1529 0.6807 0.2769 0.058 Uiso 1 1 calc R . .
C97 C 0.9156(6) 0.8136(5) 0.4728(4) 0.066(3) Uani 1 1 d U . .
H97 H 0.9209 0.8431 0.4355 0.079 Uiso 1 1 calc R . .
C98 C 0.8711(6) 0.7523(5) 0.4821(4) 0.061(2) Uani 1 1 d U . .
H98 H 0.8384 0.7307 0.4525 0.073 Uiso 1 1 calc R . .
C99 C 0.9308(5) 0.7727(4) 0.5697(3) 0.0436(19) Uani 1 1 d U . .
H99 H 0.9475 0.7685 0.6116 0.052 Uiso 1 1 calc R . .
C100 C 0.9999(8) 0.8852(6) 0.5432(6) 0.097(4) Uani 1 1 d U . .
H10A H 0.9530 0.9196 0.5538 0.116 Uiso 1 1 calc R . .
H10B H 1.0299 0.8722 0.5820 0.116 Uiso 1 1 calc R . .
C101 C 0.8441(7) 0.6587(5) 0.5712(5) 0.081(3) Uani 1 1 d U . .
H10C H 0.8602 0.6512 0.6146 0.121 Uiso 1 1 calc R . .
H10D H 0.8693 0.6214 0.5472 0.121 Uiso 1 1 calc R . .
H10E H 0.7779 0.6591 0.5701 0.121 Uiso 1 1 calc R . .
C102 C 0.5787(9) -0.0174(7) 0.1523(6) 0.112(4) Uani 1 1 d U . .
H10F H 0.6212 0.0013 0.1797 0.168 Uiso 1 1 calc R . .
H10G H 0.6094 -0.0524 0.1282 0.168 Uiso 1 1 calc R . .
H10H H 0.5269 -0.0385 0.1777 0.168 Uiso 1 1 calc R . .
C103 C -0.0262(9) 0.7110(8) 0.2402(7) 0.136(5) Uani 1 1 d U . .
H10I H -0.0631 0.7484 0.2220 0.204 Uiso 1 1 calc R . .
H10J H -0.0201 0.7174 0.2843 0.204 Uiso 1 1 calc R . .
H10K H -0.0555 0.6665 0.2363 0.204 Uiso 1 1 calc R . .
C104 C 0.2233(12) 0.7394(9) 0.0743(7) 0.152(6) Uani 1 1 d U . .
H10L H 0.1808 0.7566 0.0432 0.182 Uiso 1 1 calc R . .
H10M H 0.2678 0.7757 0.0807 0.182 Uiso 1 1 calc R . .
C105 C 0.2642(10) 0.6770(6) 0.0600(6) 0.111(4) Uani 1 1 d U . .
H10N H 0.3096 0.6646 0.0900 0.167 Uiso 1 1 calc R . .
H10O H 0.2937 0.6822 0.0178 0.167 Uiso 1 1 calc R . .
H10P H 0.2180 0.6406 0.0624 0.167 Uiso 1 1 calc R . .
C106 C 1.0520(16) 0.9133(12) 0.5105(11) 0.232(11) Uani 1 1 d U . .
H10Q H 1.0974 0.8804 0.4956 0.348 Uiso 1 1 calc R . .
H10R H 1.0817 0.9484 0.5325 0.348 Uiso 1 1 calc R . .
H10S H 1.0226 0.9357 0.4749 0.348 Uiso 1 1 calc R . .
C107 C 0.4302(13) 0.3150(10) 0.5096(10) 0.210(6) Uani 1 1 d DU . .
C109 C 0.715(2) 0.6207(14) 0.3634(14) 0.364(8) Uani 1 1 d DU . .
C110 C 0.6632(19) 0.6504(15) 0.3075(15) 0.364(8) Uani 1 1 d DU . .
H11A H 0.6002 0.6341 0.3125 0.547 Uiso 1 1 calc R . .
H11B H 0.6924 0.6348 0.2688 0.547 Uiso 1 1 calc R . .
H11C H 0.6644 0.7009 0.3057 0.547 Uiso 1 1 calc R . .
C111 C 0.8053(18) 0.6508(17) 0.3673(15) 0.360(10) Uani 1 1 d DU . .
H11D H 0.7993 0.6945 0.3872 0.540 Uiso 1 1 calc R . .
H11E H 0.8346 0.6594 0.3252 0.540 Uiso 1 1 calc R . .
H11F H 0.8421 0.6187 0.3921 0.540 Uiso 1 1 calc R . .
C112 C 0.6969(17) 0.4292(13) 0.5283(12) 0.264(8) Uani 1 1 d DU . .
H11G H 0.7329 0.4718 0.5218 0.395 Uiso 1 1 calc R . .
H11H H 0.6412 0.4351 0.5063 0.395 Uiso 1 1 calc R . .
H11I H 0.7322 0.3910 0.5119 0.395 Uiso 1 1 calc R . .
C113 C 0.673(2) 0.4132(14) 0.5978(12) 0.287(7) Uani 1 1 d DU . .
H11J H 0.6224 0.4429 0.6124 0.344 Uiso 1 1 calc R . .
H11K H 0.7256 0.4205 0.6222 0.344 Uiso 1 1 calc R . .
C114 C 0.614(2) 0.2962(15) 0.6680(13) 0.295(7) Uani 1 1 d DU . .
H11L H 0.6694 0.2891 0.6908 0.354 Uiso 1 1 calc R . .
H11M H 0.5749 0.3280 0.6917 0.354 Uiso 1 1 calc R . .
C115 C 0.4290(13) 0.3792(9) 0.4731(9) 0.206(6) Uani 1 1 d DU . .
H11N H 0.3770 0.4065 0.4877 0.309 Uiso 1 1 calc R . .
H11O H 0.4240 0.3708 0.4293 0.309 Uiso 1 1 calc R . .
H11P H 0.4852 0.4046 0.4773 0.309 Uiso 1 1 calc R . .
C116 C 0.4739(13) 0.2495(9) 0.4973(9) 0.200(6) Uani 1 1 d DU . .
H11Q H 0.4401 0.2116 0.5210 0.300 Uiso 1 1 calc R . .
H11R H 0.5362 0.2500 0.5099 0.300 Uiso 1 1 calc R . .
H11S H 0.4745 0.2430 0.4526 0.300 Uiso 1 1 calc R . .
C117 C 0.5657(19) 0.2286(14) 0.6735(13) 0.301(9) Uani 1 1 d DU . .
H11T H 0.6096 0.1912 0.6797 0.451 Uiso 1 1 calc R . .
H11U H 0.5352 0.2231 0.6352 0.451 Uiso 1 1 calc R . .
H11V H 0.5207 0.2270 0.7092 0.451 Uiso 1 1 calc R . .
N1 N 0.8543(3) 0.1334(3) 0.3132(2) 0.0278(12) Uani 1 1 d U . .
H1 H 0.9107 0.1484 0.3103 0.033 Uiso 1 1 calc R . .
N2 N 0.8860(3) 0.0969(3) 0.2138(2) 0.0278(12) Uani 1 1 d U . .
H2 H 0.9447 0.0986 0.2182 0.033 Uiso 1 1 calc R . .
N3 N 0.8473(4) 0.2120(3) 0.1377(2) 0.0341(14) Uani 1 1 d U . .
H3A H 0.8967 0.2158 0.1578 0.041 Uiso 1 1 calc R . .
N4 N 0.8281(4) 0.3232(3) 0.1587(3) 0.0337(13) Uani 1 1 d U . .
H4A H 0.8740 0.3138 0.1818 0.040 Uiso 1 1 calc R . .
N5 N 0.9312(4) 0.3611(3) 0.3483(3) 0.0400(15) Uani 1 1 d U . .
H5A H 0.9439 0.3451 0.3116 0.048 Uiso 1 1 calc R . .
N6 N 0.8579(4) 0.2586(3) 0.3667(3) 0.0377(14) Uani 1 1 d U . .
H6A H 0.8817 0.2520 0.3290 0.045 Uiso 1 1 calc R . .
N7 N 0.1840(4) 0.1181(3) 0.1792(3) 0.0320(13) Uani 1 1 d U . .
H7 H 0.1275 0.1325 0.1802 0.038 Uiso 1 1 calc R . .
N8 N 0.1652(4) 0.1009(3) 0.2863(3) 0.0312(13) Uani 1 1 d U . .
H8 H 0.1064 0.1066 0.2844 0.037 Uiso 1 1 calc R . .
N9 N 0.2477(4) 0.2179(3) 0.3228(3) 0.0334(13) Uani 1 1 d U . .
H9 H 0.2078 0.2193 0.2942 0.040 Uiso 1 1 calc R . .
N10 N 0.2724(4) 0.3279(3) 0.2842(3) 0.0363(14) Uani 1 1 d U . .
H10T H 0.2200 0.3209 0.2687 0.044 Uiso 1 1 calc R . .
N11 N 0.1694(4) 0.3522(3) 0.1159(3) 0.0372(14) Uani 1 1 d U . .
H11W H 0.1565 0.3386 0.1555 0.045 Uiso 1 1 calc R . .
N12 N 0.2247(4) 0.2432(3) 0.1129(3) 0.0323(13) Uani 1 1 d U . .
H12 H 0.2069 0.2401 0.1529 0.039 Uiso 1 1 calc R . .
N13 N 0.5313(4) 0.1873(3) 0.2215(3) 0.0410(15) Uani 1 1 d U . .
N14 N 0.1770(7) 0.7104(6) 0.1326(4) 0.099(3) Uani 1 1 d U . .
N15 N 0.0724(5) 0.7123(4) 0.2039(4) 0.063(2) Uani 1 1 d U . .
N16 N 0.9518(5) 0.8243(4) 0.5287(3) 0.0547(18) Uani 1 1 d U . .
N17 N 0.8824(5) 0.7272(3) 0.5432(3) 0.0498(17) Uani 1 1 d U . .
O1 O 0.7320(4) 0.6009(3) 0.1544(4) 0.089(2) Uani 1 1 d U . .
O2 O 0.8061(9) 0.7524(4) 0.1512(5) 0.149(4) Uani 1 1 d U . .
O3 O 0.7824(7) 0.8217(6) 0.2601(5) 0.141(4) Uani 1 1 d U . .
O4 O 0.8289(6) 0.9114(4) 0.3602(4) 0.089(2) Uani 1 1 d U . .
O5 O 1.0268(5) 0.9161(3) 0.3630(3) 0.080(2) Uani 1 1 d U . .
O6 O 1.0862(5) 0.7693(3) 0.3690(3) 0.0730(19) Uani 1 1 d U . .
O7 O 1.0882(4) 0.6185(3) 0.3688(2) 0.0597(16) Uani 1 1 d U . .
O8 O 0.8575(4) 0.3339(3) 0.4437(2) 0.0617(16) Uani 1 1 d U . .
O9 O 0.7450(3) 0.0810(2) 0.2633(2) 0.0366(11) Uani 1 1 d U . .
O10 O 0.7296(3) 0.2735(3) 0.0971(2) 0.0451(13) Uani 1 1 d U . .
O11 O 0.2959(3) 0.0687(2) 0.2345(2) 0.0414(12) Uani 1 1 d U . .
O12 O 0.3682(3) 0.2786(2) 0.3539(2) 0.0428(13) Uani 1 1 d U . .
O13 O 0.4146(4) 0.5834(3) 0.1937(4) 0.085(2) Uani 1 1 d U . .
O14 O 0.4743(7) 0.7053(6) 0.1381(6) 0.160(3) Uani 1 1 d U . .
O15 O 0.3615(8) 0.8303(6) 0.1337(6) 0.169(3) Uani 1 1 d U . .
O16 O 0.1942(4) 0.8972(3) 0.1315(3) 0.0735(19) Uani 1 1 d U . .
O17 O 0.0200(4) 0.8718(3) 0.0753(3) 0.0611(16) Uani 1 1 d U . .
O18 O 0.0162(3) 0.7598(2) 0.0041(2) 0.0395(12) Uani 1 1 d U . .
O19 O 0.0354(4) 0.6144(3) 0.0481(2) 0.0524(14) Uani 1 1 d U . .
O20 O 0.2493(3) 0.3215(3) 0.0272(2) 0.0444(13) Uani 1 1 d U . .
O21 O 0.0218(3) 0.1968(2) 0.18495(19) 0.0255(10) Uani 1 1 d U . .
O22 O 0.0264(3) 0.1976(2) 0.3008(2) 0.0297(10) Uani 1 1 d U . .
O23 O -0.0401(3) 0.2979(2) 0.2403(2) 0.0332(11) Uani 1 1 d U . .
O24 O 0.1290(3) 0.2762(2) 0.2297(2) 0.0322(11) Uani 1 1 d U . .
O26 O 0.7097(18) 0.5525(13) 0.3694(12) 0.375(10) Uiso 1 1 d DU . .
O30 O 0.6436(14) 0.3364(12) 0.6045(10) 0.294(6) Uani 1 1 d DU . .
O31 O 0.3447(11) 0.2907(8) 0.5317(7) 0.225(5) Uani 1 1 d DU . .
P1 P 0.03372(11) 0.24277(8) 0.23890(8) 0.0247(4) Uani 1 1 d U . .


_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 O9 1.224(7) . ?
C1 N1 1.373(8) . ?
C1 N2 1.387(8) . ?
C2 C3 1.368(10) . ?
C2 C7 1.380(9) . ?
C2 N2 1.428(8) . ?
C3 C4 1.380(10) . ?
C3 H3 0.9500 . ?
C4 C5 1.362(11) . ?
C4 H4 0.9500 . ?
C5 C6 1.385(11) . ?
C5 H5 0.9500 . ?
C6 C7 1.401(9) . ?
C6 H6 0.9500 . ?
C7 N3 1.415(9) . ?
C8 O10 1.246(8) . ?
C8 N3 1.349(8) . ?
C8 N4 1.363(9) . ?
C9 C10 1.394(9) . ?
C9 C14 1.400(11) . ?
C9 N4 1.404(9) . ?
C10 C11 1.390(11) . ?
C10 H10 0.9500 . ?
C11 C12 1.380(12) . ?
C11 H11 0.9500 . ?
C12 O1 1.386(9) . ?
C12 C13 1.396(11) . ?
C13 C14 1.384(10) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C15 O1 1.281(12) . ?
C15 C16 1.499(15) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 O2 1.228(12) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 O2 1.474(14) . ?
C17 C18 1.509(18) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 O3 1.358(15) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.21(3) . ?
C19 O3 1.42(3) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 O4 1.350(16) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 O4 1.305(12) . ?
C21 C22 1.429(13) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 O5 1.437(11) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 O5 1.390(12) . ?
C23 C24 1.570(14) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 O6 1.440(11) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 O6 1.427(10) . ?
C25 C26 1.488(12) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 O7 1.431(9) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 O7 1.375(9) . ?
C27 C28 1.379(12) . ?
C27 C32 1.387(11) . ?
C28 C29 1.385(11) . ?
C28 H28 0.9500 . ?
C29 C30 1.394(10) . ?
C29 H29 0.9500 . ?
C30 N5 1.396(9) . ?
C30 C31 1.396(10) . ?
C31 C32 1.375(10) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
C33 O8 1.232(8) . ?
C33 N5 1.358(9) . ?
C33 N6 1.368(9) . ?
C34 C39 1.394(10) . ?
C34 C35 1.401(10) . ?
C34 N6 1.402(8) . ?
C35 C36 1.401(11) . ?
C35 H35 0.9500 . ?
C36 C37 1.389(12) . ?
C36 H36 0.9500 . ?
C37 C38 1.381(10) . ?
C37 H37 0.9500 . ?
C38 C39 1.384(9) . ?
C38 H38 0.9500 . ?
C39 N1 1.422(8) . ?
C40 O11 1.223(8) . ?
C40 N7 1.357(8) . ?
C40 N8 1.376(9) . ?
C41 C42 1.364(9) . ?
C41 C46 1.397(10) . ?
C41 N8 1.433(9) . ?
C42 C43 1.380(12) . ?
C42 H42 0.9500 . ?
C43 C44 1.381(13) . ?
C43 H43 0.9500 . ?
C44 C45 1.367(10) . ?
C44 H44 0.9500 . ?
C45 C46 1.388(9) . ?
C45 H45 0.9500 . ?
C46 N9 1.415(8) . ?
C47 O12 1.233(7) . ?
C47 N10 1.355(8) . ?
C47 N9 1.372(8) . ?
C48 C49 1.381(10) . ?
C48 C53 1.386(9) . ?
C48 N10 1.403(8) . ?
C49 C50 1.375(11) . ?
C49 H49 0.9500 . ?
C50 C51 1.399(11) . ?
C50 H50 0.9500 . ?
C51 C52 1.359(10) . ?
C51 O13 1.379(9) . ?
C52 C53 1.375(10) . ?
C52 H52 0.9500 . ?
C53 H53 0.9500 . ?
C54 O13 1.305(14) . ?
C54 C55 1.533(18) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C55 O14 1.359(17) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C56 O14 1.564(17) . ?
C56 C57 1.75(2) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C57 O15 1.593(18) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C58 O15 1.442(17) . ?
C58 C59 1.482(16) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C59 O16 1.431(14) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C60 C61 1.427(11) . ?
C60 O16 1.436(10) . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C61 O17 1.423(10) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C62 O17 1.428(10) . ?
C62 C63 1.461(11) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C63 O18 1.401(8) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C64 O18 1.437(9) . ?
C64 C65 1.494(11) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C65 O19 1.440(8) . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C66 C67 1.370(11) . ?
C66 O19 1.372(8) . ?
C66 C71 1.397(9) . ?
C67 C68 1.390(11) . ?
C67 H67 0.9500 . ?
C68 C69 1.407(10) . ?
C68 H68 0.9500 . ?
C69 C70 1.394(10) . ?
C69 N11 1.409(8) . ?
C70 C71 1.379(9) . ?
C70 H70 0.9500 . ?
C71 H71 0.9500 . ?
C72 O20 1.229(8) . ?
C72 N11 1.369(9) . ?
C72 N12 1.379(8) . ?
C73 N12 1.389(8) . ?
C73 C78 1.395(9) . ?
C73 C74 1.403(10) . ?
C74 C75 1.377(10) . ?
C74 H74 0.9500 . ?
C75 C76 1.366(10) . ?
C75 H75 0.9500 . ?
C76 C77 1.365(10) . ?
C76 H76 0.9500 . ?
C77 C78 1.389(9) . ?
C77 H77 0.9500 . ?
C78 N7 1.439(9) . ?
C79 N13 1.512(9) . ?
C79 C80 1.522(10) . ?
C79 H79A 0.9900 . ?
C79 H79B 0.9900 . ?
C80 C81 1.530(11) . ?
C80 H80A 0.9900 . ?
C80 H80B 0.9900 . ?
C81 C82 1.546(11) . ?
C81 H81A 0.9900 . ?
C81 H81B 0.9900 . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C83 N13 1.507(9) . ?
C83 C84 1.520(11) . ?
C83 H83A 0.9900 . ?
C83 H83B 0.9900 . ?
C84 C85 1.446(11) . ?
C84 H84A 0.9900 . ?
C84 H84B 0.9900 . ?
C85 C86 1.473(12) . ?
C85 H85A 0.9900 . ?
C85 H85B 0.9900 . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9800 . ?
C87 C88 1.493(11) . ?
C87 N13 1.529(8) . ?
C87 H87A 0.9900 . ?
C87 H87B 0.9900 . ?
C88 C89 1.475(11) . ?
C88 H88A 0.9900 . ?
C88 H88B 0.9900 . ?
C89 C90 1.481(12) . ?
C89 H89A 0.9900 . ?
C89 H89B 0.9900 . ?
C90 H90A 0.9800 . ?
C90 H90B 0.9800 . ?
C90 H90C 0.9800 . ?
C91 N13 1.518(9) . ?
C91 C92 1.530(10) . ?
C91 H91A 0.9900 . ?
C91 H91B 0.9900 . ?
C92 C93 1.513(13) . ?
C92 H92A 0.9900 . ?
C92 H92B 0.9900 . ?
C93 C102 1.607(15) . ?
C93 H93A 0.9900 . ?
C93 H93B 0.9900 . ?
C94 N15 1.283(12) . ?
C94 N14 1.301(13) . ?
C94 H94 0.9500 . ?
C95 C96 1.324(13) . ?
C95 N14 1.403(11) . ?
C95 H95 0.9500 . ?
C96 N15 1.378(10) . ?
C96 H96 0.9500 . ?
C97 C98 1.355(12) . ?
C97 N16 1.381(10) . ?
C97 H97 0.9500 . ?
C98 N17 1.388(9) . ?
C98 H98 0.9500 . ?
C99 N16 1.306(9) . ?
C99 N17 1.326(10) . ?
C99 H99 0.9500 . ?
C100 C106 1.12(2) . ?
C100 N16 1.447(12) . ?
C100 H10A 0.9900 . ?
C100 H10B 0.9900 . ?
C101 N17 1.511(11) . ?
C101 H10C 0.9800 . ?
C101 H10D 0.9800 . ?
C101 H10E 0.9800 . ?
C102 H10F 0.9800 . ?
C102 H10G 0.9800 . ?
C102 H10H 0.9800 . ?
C103 N15 1.603(15) . ?
C103 H10I 0.9800 . ?
C103 H10J 0.9800 . ?
C103 H10K 0.9800 . ?
C104 C105 1.397(18) . ?
C104 N14 1.462(16) . ?
C104 H10L 0.9900 . ?
C104 H10M 0.9900 . ?
C105 H10N 0.9800 . ?
C105 H10O 0.9800 . ?
C105 H10P 0.9800 . ?
C106 H10Q 0.9800 . ?
C106 H10R 0.9800 . ?
C106 H10S 0.9800 . ?
C107 O31 1.389(13) . ?
C107 C115 1.421(12) . ?
C107 C116 1.460(13) . ?
C109 O26 1.323(14) . ?
C109 C111 1.472(19) . ?
C109 C110 1.543(19) . ?
C110 H11A 0.9800 . ?
C110 H11B 0.9800 . ?
C110 H11C 0.9800 . ?
C111 H11D 0.9800 . ?
C111 H11E 0.9800 . ?
C111 H11F 0.9800 . ?
C112 C113 1.524(17) . ?
C112 H11G 0.9800 . ?
C112 H11H 0.9800 . ?
C112 H11I 0.9800 . ?
C113 O30 1.545(17) . ?
C113 H11J 0.9900 . ?
C113 H11K 0.9900 . ?
C114 C117 1.487(18) . ?
C114 O30 1.558(17) . ?
C114 H11L 0.9900 . ?
C114 H11M 0.9900 . ?
C115 H11N 0.9800 . ?
C115 H11O 0.9800 . ?
C115 H11P 0.9800 . ?
C116 H11Q 0.9800 . ?
C116 H11R 0.9800 . ?
C116 H11S 0.9800 . ?
C117 H11T 0.9800 . ?
C117 H11U 0.9800 . ?
C117 H11V 0.9800 . ?
N1 H1 0.8800 . ?
N2 H2 0.8800 . ?
N3 H3A 0.8800 . ?
N4 H4A 0.8800 . ?
N5 H5A 0.8800 . ?
N6 H6A 0.8800 . ?
N7 H7 0.8800 . ?
N8 H8 0.8800 . ?
N9 H9 0.8800 . ?
N10 H10T 0.8800 . ?
N11 H11W 0.8800 . ?
N12 H12 0.8800 . ?
O21 P1 1.539(4) . ?
O22 P1 1.535(4) . ?
O23 P1 1.528(4) . ?
O24 P1 1.545(4) . ?

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
O9 C1 N1 123.2(6) . . ?
O9 C1 N2 121.9(6) . . ?
N1 C1 N2 114.9(6) . . ?
C3 C2 C7 119.9(6) . . ?
C3 C2 N2 120.8(6) . . ?
C7 C2 N2 119.2(6) . . ?
C2 C3 C4 120.6(7) . . ?
C2 C3 H3 119.7 . . ?
C4 C3 H3 119.7 . . ?
C5 C4 C3 120.1(8) . . ?
C5 C4 H4 120.0 . . ?
C3 C4 H4 120.0 . . ?
C4 C5 C6 120.5(7) . . ?
C4 C5 H5 119.7 . . ?
C6 C5 H5 119.7 . . ?
C5 C6 C7 119.2(7) . . ?
C5 C6 H6 120.4 . . ?
C7 C6 H6 120.4 . . ?
C2 C7 C6 119.7(7) . . ?
C2 C7 N3 118.3(6) . . ?
C6 C7 N3 121.9(6) . . ?
O10 C8 N3 124.1(7) . . ?
O10 C8 N4 123.5(6) . . ?
N3 C8 N4 112.3(6) . . ?
C10 C9 C14 119.0(7) . . ?
C10 C9 N4 124.8(7) . . ?
C14 C9 N4 116.2(6) . . ?
C11 C10 C9 119.6(8) . . ?
C11 C10 H10 120.2 . . ?
C9 C10 H10 120.2 . . ?
C12 C11 C10 120.8(7) . . ?
C12 C11 H11 119.6 . . ?
C10 C11 H11 119.6 . . ?
C11 C12 O1 120.2(8) . . ?
C11 C12 C13 120.3(7) . . ?
O1 C12 C13 119.4(9) . . ?
C14 C13 C12 118.8(8) . . ?
C14 C13 H13 120.6 . . ?
C12 C13 H13 120.6 . . ?
C13 C14 C9 121.3(7) . . ?
C13 C14 H14 119.3 . . ?
C9 C14 H14 119.3 . . ?
O1 C15 C16 112.7(11) . . ?
O1 C15 H15A 109.1 . . ?
C16 C15 H15A 109.1 . . ?
O1 C15 H15B 109.1 . . ?
C16 C15 H15B 109.1 . . ?
H15A C15 H15B 107.8 . . ?
O2 C16 C15 112.1(11) . . ?
O2 C16 H16A 109.2 . . ?
C15 C16 H16A 109.2 . . ?
O2 C16 H16B 109.2 . . ?
C15 C16 H16B 109.2 . . ?
H16A C16 H16B 107.9 . . ?
O2 C17 C18 113.8(12) . . ?
O2 C17 H17A 108.8 . . ?
C18 C17 H17A 108.8 . . ?
O2 C17 H17B 108.8 . . ?
C18 C17 H17B 108.8 . . ?
H17A C17 H17B 107.7 . . ?
O3 C18 C17 108.1(12) . . ?
O3 C18 H18A 110.1 . . ?
C17 C18 H18A 110.1 . . ?
O3 C18 H18B 110.1 . . ?
C17 C18 H18B 110.1 . . ?
H18A C18 H18B 108.4 . . ?
C20 C19 O3 121(3) . . ?
C20 C19 H19A 107.1 . . ?
O3 C19 H19A 107.1 . . ?
C20 C19 H19B 107.1 . . ?
O3 C19 H19B 107.1 . . ?
H19A C19 H19B 106.8 . . ?
C19 C20 O4 138(2) . . ?
C19 C20 H20A 102.5 . . ?
O4 C20 H20A 102.5 . . ?
C19 C20 H20B 102.5 . . ?
O4 C20 H20B 102.5 . . ?
H20A C20 H20B 104.9 . . ?
O4 C21 C22 119.8(11) . . ?
O4 C21 H21A 107.4 . . ?
C22 C21 H21A 107.4 . . ?
O4 C21 H21B 107.4 . . ?
C22 C21 H21B 107.4 . . ?
H21A C21 H21B 106.9 . . ?
C21 C22 O5 111.8(8) . . ?
C21 C22 H22A 109.2 . . ?
O5 C22 H22A 109.2 . . ?
C21 C22 H22B 109.2 . . ?
O5 C22 H22B 109.2 . . ?
H22A C22 H22B 107.9 . . ?
O5 C23 C24 109.9(9) . . ?
O5 C23 H23A 109.7 . . ?
C24 C23 H23A 109.7 . . ?
O5 C23 H23B 109.7 . . ?
C24 C23 H23B 109.7 . . ?
H23A C23 H23B 108.2 . . ?
O6 C24 C23 105.8(9) . . ?
O6 C24 H24A 110.6 . . ?
C23 C24 H24A 110.6 . . ?
O6 C24 H24B 110.6 . . ?
C23 C24 H24B 110.6 . . ?
H24A C24 H24B 108.7 . . ?
O6 C25 C26 108.6(8) . . ?
O6 C25 H25A 110.0 . . ?
C26 C25 H25A 110.0 . . ?
O6 C25 H25B 110.0 . . ?
C26 C25 H25B 110.0 . . ?
H25A C25 H25B 108.4 . . ?
O7 C26 C25 108.9(7) . . ?
O7 C26 H26A 109.9 . . ?
C25 C26 H26A 109.9 . . ?
O7 C26 H26B 109.9 . . ?
C25 C26 H26B 109.9 . . ?
H26A C26 H26B 108.3 . . ?
O7 C27 C28 125.1(8) . . ?
O7 C27 C32 116.3(8) . . ?
C28 C27 C32 118.6(8) . . ?
C27 C28 C29 121.4(8) . . ?
C27 C28 H28 119.3 . . ?
C29 C28 H28 119.3 . . ?
C28 C29 C30 120.6(8) . . ?
C28 C29 H29 119.7 . . ?
C30 C29 H29 119.7 . . ?
C29 C30 N5 124.3(7) . . ?
C29 C30 C31 117.2(7) . . ?
N5 C30 C31 118.5(7) . . ?
C32 C31 C30 122.1(8) . . ?
C32 C31 H31 119.0 . . ?
C30 C31 H31 119.0 . . ?
C31 C32 C27 120.2(8) . . ?
C31 C32 H32 119.9 . . ?
C27 C32 H32 119.9 . . ?
O8 C33 N5 123.7(7) . . ?
O8 C33 N6 124.0(7) . . ?
N5 C33 N6 112.2(6) . . ?
C39 C34 C35 118.7(7) . . ?
C39 C34 N6 119.0(6) . . ?
C35 C34 N6 122.2(7) . . ?
C36 C35 C34 120.2(8) . . ?
C36 C35 H35 119.9 . . ?
C34 C35 H35 119.9 . . ?
C37 C36 C35 120.2(8) . . ?
C37 C36 H36 119.9 . . ?
C35 C36 H36 119.9 . . ?
C38 C37 C36 119.2(7) . . ?
C38 C37 H37 120.4 . . ?
C36 C37 H37 120.4 . . ?
C37 C38 C39 121.2(8) . . ?
C37 C38 H38 119.4 . . ?
C39 C38 H38 119.4 . . ?
C38 C39 C34 120.4(6) . . ?
C38 C39 N1 120.3(6) . . ?
C34 C39 N1 119.3(6) . . ?
O11 C40 N7 123.4(7) . . ?
O11 C40 N8 121.9(6) . . ?
N7 C40 N8 114.8(6) . . ?
C42 C41 C46 119.5(7) . . ?
C42 C41 N8 120.6(7) . . ?
C46 C41 N8 119.8(6) . . ?
C41 C42 C43 121.3(8) . . ?
C41 C42 H42 119.3 . . ?
C43 C42 H42 119.3 . . ?
C42 C43 C44 119.3(8) . . ?
C42 C43 H43 120.4 . . ?
C44 C43 H43 120.4 . . ?
C45 C44 C43 120.1(8) . . ?
C45 C44 H44 119.9 . . ?
C43 C44 H44 119.9 . . ?
C44 C45 C46 120.7(8) . . ?
C44 C45 H45 119.6 . . ?
C46 C45 H45 119.6 . . ?
C45 C46 C41 119.1(6) . . ?
C45 C46 N9 122.9(7) . . ?
C41 C46 N9 118.0(6) . . ?
O12 C47 N10 124.4(6) . . ?
O12 C47 N9 124.2(6) . . ?
N10 C47 N9 111.3(5) . . ?
C49 C48 C53 118.3(6) . . ?
C49 C48 N10 125.4(6) . . ?
C53 C48 N10 116.2(6) . . ?
C50 C49 C48 120.3(7) . . ?
C50 C49 H49 119.8 . . ?
C48 C49 H49 119.8 . . ?
C49 C50 C51 120.1(8) . . ?
C49 C50 H50 119.9 . . ?
C51 C50 H50 119.9 . . ?
C52 C51 O13 117.2(7) . . ?
C52 C51 C50 119.7(7) . . ?
O13 C51 C50 123.0(8) . . ?
C51 C52 C53 119.8(7) . . ?
C51 C52 H52 120.1 . . ?
C53 C52 H52 120.1 . . ?
C52 C53 C48 121.6(7) . . ?
C52 C53 H53 119.2 . . ?
C48 C53 H53 119.2 . . ?
O13 C54 C55 118.3(13) . . ?
O13 C54 H54A 107.7 . . ?
C55 C54 H54A 107.7 . . ?
O13 C54 H54B 107.7 . . ?
C55 C54 H54B 107.7 . . ?
H54A C54 H54B 107.1 . . ?
O14 C55 C54 106.7(13) . . ?
O14 C55 H55A 110.4 . . ?
C54 C55 H55A 110.4 . . ?
O14 C55 H55B 110.4 . . ?
C54 C55 H55B 110.4 . . ?
H55A C55 H55B 108.6 . . ?
O14 C56 C57 92.4(12) . . ?
O14 C56 H56A 113.2 . . ?
C57 C56 H56A 113.2 . . ?
O14 C56 H56B 113.2 . . ?
C57 C56 H56B 113.2 . . ?
H56A C56 H56B 110.6 . . ?
O15 C57 C56 95.9(12) . . ?
O15 C57 H57A 112.6 . . ?
C56 C57 H57A 112.6 . . ?
O15 C57 H57B 112.6 . . ?
C56 C57 H57B 112.6 . . ?
H57A C57 H57B 110.1 . . ?
O15 C58 C59 103.8(12) . . ?
O15 C58 H58A 111.0 . . ?
C59 C58 H58A 111.0 . . ?
O15 C58 H58B 111.0 . . ?
C59 C58 H58B 111.0 . . ?
H58A C58 H58B 109.0 . . ?
O16 C59 C58 112.7(11) . . ?
O16 C59 H59A 109.1 . . ?
C58 C59 H59A 109.1 . . ?
O16 C59 H59B 109.1 . . ?
C58 C59 H59B 109.1 . . ?
H59A C59 H59B 107.8 . . ?
C61 C60 O16 112.2(8) . . ?
C61 C60 H60A 109.2 . . ?
O16 C60 H60A 109.2 . . ?
C61 C60 H60B 109.2 . . ?
O16 C60 H60B 109.2 . . ?
H60A C60 H60B 107.9 . . ?
O17 C61 C60 108.8(7) . . ?
O17 C61 H61A 109.9 . . ?
C60 C61 H61A 109.9 . . ?
O17 C61 H61B 109.9 . . ?
C60 C61 H61B 109.9 . . ?
H61A C61 H61B 108.3 . . ?
O17 C62 C63 110.6(7) . . ?
O17 C62 H62A 109.5 . . ?
C63 C62 H62A 109.5 . . ?
O17 C62 H62B 109.5 . . ?
C63 C62 H62B 109.5 . . ?
H62A C62 H62B 108.1 . . ?
O18 C63 C62 112.0(7) . . ?
O18 C63 H63A 109.2 . . ?
C62 C63 H63A 109.2 . . ?
O18 C63 H63B 109.2 . . ?
C62 C63 H63B 109.2 . . ?
H63A C63 H63B 107.9 . . ?
O18 C64 C65 110.1(6) . . ?
O18 C64 H64A 109.6 . . ?
C65 C64 H64A 109.6 . . ?
O18 C64 H64B 109.6 . . ?
C65 C64 H64B 109.6 . . ?
H64A C64 H64B 108.2 . . ?
O19 C65 C64 106.7(6) . . ?
O19 C65 H65A 110.4 . . ?
C64 C65 H65A 110.4 . . ?
O19 C65 H65B 110.4 . . ?
C64 C65 H65B 110.4 . . ?
H65A C65 H65B 108.6 . . ?
C67 C66 O19 125.3(6) . . ?
C67 C66 C71 118.5(7) . . ?
O19 C66 C71 116.2(7) . . ?
C66 C67 C68 122.4(7) . . ?
C66 C67 H67 118.8 . . ?
C68 C67 H67 118.8 . . ?
C67 C68 C69 119.0(8) . . ?
C67 C68 H68 120.5 . . ?
C69 C68 H68 120.5 . . ?
C70 C69 C68 118.5(7) . . ?
C70 C69 N11 118.1(6) . . ?
C68 C69 N11 123.4(7) . . ?
C71 C70 C69 121.3(6) . . ?
C71 C70 H70 119.4 . . ?
C69 C70 H70 119.4 . . ?
C70 C71 C66 120.3(7) . . ?
C70 C71 H71 119.9 . . ?
C66 C71 H71 119.9 . . ?
O20 C72 N11 124.0(6) . . ?
O20 C72 N12 124.5(7) . . ?
N11 C72 N12 111.5(6) . . ?
N12 C73 C78 119.0(6) . . ?
N12 C73 C74 123.4(6) . . ?
C78 C73 C74 117.6(6) . . ?
C75 C74 C73 120.7(7) . . ?
C75 C74 H74 119.6 . . ?
C73 C74 H74 119.6 . . ?
C76 C75 C74 121.1(7) . . ?
C76 C75 H75 119.5 . . ?
C74 C75 H75 119.5 . . ?
C77 C76 C75 119.0(7) . . ?
C77 C76 H76 120.5 . . ?
C75 C76 H76 120.5 . . ?
C76 C77 C78 121.5(7) . . ?
C76 C77 H77 119.2 . . ?
C78 C77 H77 119.2 . . ?
C77 C78 C73 120.0(7) . . ?
C77 C78 N7 121.0(6) . . ?
C73 C78 N7 119.0(6) . . ?
N13 C79 C80 115.6(6) . . ?
N13 C79 H79A 108.4 . . ?
C80 C79 H79A 108.4 . . ?
N13 C79 H79B 108.4 . . ?
C80 C79 H79B 108.4 . . ?
H79A C79 H79B 107.5 . . ?
C79 C80 C81 109.6(6) . . ?
C79 C80 H80A 109.8 . . ?
C81 C80 H80A 109.8 . . ?
C79 C80 H80B 109.8 . . ?
C81 C80 H80B 109.8 . . ?
H80A C80 H80B 108.2 . . ?
C80 C81 C82 112.0(7) . . ?
C80 C81 H81A 109.2 . . ?
C82 C81 H81A 109.2 . . ?
C80 C81 H81B 109.2 . . ?
C82 C81 H81B 109.2 . . ?
H81A C81 H81B 107.9 . . ?
C81 C82 H82A 109.5 . . ?
C81 C82 H82B 109.5 . . ?
H82A C82 H82B 109.5 . . ?
C81 C82 H82C 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
N13 C83 C84 116.3(6) . . ?
N13 C83 H83A 108.2 . . ?
C84 C83 H83A 108.2 . . ?
N13 C83 H83B 108.2 . . ?
C84 C83 H83B 108.2 . . ?
H83A C83 H83B 107.4 . . ?
C85 C84 C83 114.4(7) . . ?
C85 C84 H84A 108.7 . . ?
C83 C84 H84A 108.7 . . ?
C85 C84 H84B 108.7 . . ?
C83 C84 H84B 108.7 . . ?
H84A C84 H84B 107.6 . . ?
C84 C85 C86 118.6(8) . . ?
C84 C85 H85A 107.7 . . ?
C86 C85 H85A 107.7 . . ?
C84 C85 H85B 107.7 . . ?
C86 C85 H85B 107.7 . . ?
H85A C85 H85B 107.1 . . ?
C85 C86 H86A 109.5 . . ?
C85 C86 H86B 109.5 . . ?
H86A C86 H86B 109.5 . . ?
C85 C86 H86C 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
C88 C87 N13 116.3(6) . . ?
C88 C87 H87A 108.2 . . ?
N13 C87 H87A 108.2 . . ?
C88 C87 H87B 108.2 . . ?
N13 C87 H87B 108.2 . . ?
H87A C87 H87B 107.4 . . ?
C89 C88 C87 113.2(7) . . ?
C89 C88 H88A 108.9 . . ?
C87 C88 H88A 108.9 . . ?
C89 C88 H88B 108.9 . . ?
C87 C88 H88B 108.9 . . ?
H88A C88 H88B 107.8 . . ?
C88 C89 C90 118.7(8) . . ?
C88 C89 H89A 107.6 . . ?
C90 C89 H89A 107.6 . . ?
C88 C89 H89B 107.6 . . ?
C90 C89 H89B 107.6 . . ?
H89A C89 H89B 107.1 . . ?
C89 C90 H90A 109.5 . . ?
C89 C90 H90B 109.5 . . ?
H90A C90 H90B 109.5 . . ?
C89 C90 H90C 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
N13 C91 C92 115.1(6) . . ?
N13 C91 H91A 108.5 . . ?
C92 C91 H91A 108.5 . . ?
N13 C91 H91B 108.5 . . ?
C92 C91 H91B 108.5 . . ?
H91A C91 H91B 107.5 . . ?
C93 C92 C91 110.7(7) . . ?
C93 C92 H92A 109.5 . . ?
C91 C92 H92A 109.5 . . ?
C93 C92 H92B 109.5 . . ?
C91 C92 H92B 109.5 . . ?
H92A C92 H92B 108.1 . . ?
C92 C93 C102 109.6(9) . . ?
C92 C93 H93A 109.8 . . ?
C102 C93 H93A 109.8 . . ?
C92 C93 H93B 109.8 . . ?
C102 C93 H93B 109.8 . . ?
H93A C93 H93B 108.2 . . ?
N15 C94 N14 109.1(9) . . ?
N15 C94 H94 125.4 . . ?
N14 C94 H94 125.4 . . ?
C96 C95 N14 106.7(9) . . ?
C96 C95 H95 126.6 . . ?
N14 C95 H95 126.6 . . ?
C95 C96 N15 105.9(8) . . ?
C95 C96 H96 127.0 . . ?
N15 C96 H96 127.0 . . ?
C98 C97 N16 106.0(7) . . ?
C98 C97 H97 127.0 . . ?
N16 C97 H97 127.0 . . ?
C97 C98 N17 106.9(8) . . ?
C97 C98 H98 126.5 . . ?
N17 C98 H98 126.5 . . ?
N16 C99 N17 108.7(7) . . ?
N16 C99 H99 125.6 . . ?
N17 C99 H99 125.6 . . ?
C106 C100 N16 124.1(19) . . ?
C106 C100 H10A 106.3 . . ?
N16 C100 H10A 106.3 . . ?
C106 C100 H10B 106.3 . . ?
N16 C100 H10B 106.3 . . ?
H10A C100 H10B 106.4 . . ?
N17 C101 H10C 109.5 . . ?
N17 C101 H10D 109.5 . . ?
H10C C101 H10D 109.5 . . ?
N17 C101 H10E 109.5 . . ?
H10C C101 H10E 109.5 . . ?
H10D C101 H10E 109.5 . . ?
C93 C102 H10F 109.5 . . ?
C93 C102 H10G 109.5 . . ?
H10F C102 H10G 109.5 . . ?
C93 C102 H10H 109.5 . . ?
H10F C102 H10H 109.5 . . ?
H10G C102 H10H 109.5 . . ?
N15 C103 H10I 109.5 . . ?
N15 C103 H10J 109.5 . . ?
H10I C103 H10J 109.5 . . ?
N15 C103 H10K 109.5 . . ?
H10I C103 H10K 109.5 . . ?
H10J C103 H10K 109.5 . . ?
C105 C104 N14 94.3(13) . . ?
C105 C104 H10L 112.9 . . ?
N14 C104 H10L 112.9 . . ?
C105 C104 H10M 112.9 . . ?
N14 C104 H10M 112.9 . . ?
H10L C104 H10M 110.3 . . ?
C104 C105 H10N 109.5 . . ?
C104 C105 H10O 109.5 . . ?
H10N C105 H10O 109.5 . . ?
C104 C105 H10P 109.5 . . ?
H10N C105 H10P 109.5 . . ?
H10O C105 H10P 109.5 . . ?
C100 C106 H10Q 109.5 . . ?
C100 C106 H10R 109.5 . . ?
H10Q C106 H10R 109.5 . . ?
C100 C106 H10S 109.5 . . ?
H10Q C106 H10S 109.5 . . ?
H10R C106 H10S 109.5 . . ?
O31 C107 C115 114.0(15) . . ?
O31 C107 C116 99.4(16) . . ?
C115 C107 C116 131.3(17) . . ?
O26 C109 C111 116(3) . . ?
O26 C109 C110 110.9(19) . . ?
C111 C109 C110 114.7(19) . . ?
C109 C110 H11A 109.5 . . ?
C109 C110 H11B 109.5 . . ?
H11A C110 H11B 109.5 . . ?
C109 C110 H11C 109.5 . . ?
H11A C110 H11C 109.5 . . ?
H11B C110 H11C 109.5 . . ?
C109 C111 H11D 109.5 . . ?
C109 C111 H11E 109.5 . . ?
H11D C111 H11E 109.5 . . ?
C109 C111 H11F 109.5 . . ?
H11D C111 H11F 109.5 . . ?
H11E C111 H11F 109.5 . . ?
C113 C112 H11G 109.5 . . ?
C113 C112 H11H 109.5 . . ?
H11G C112 H11H 109.5 . . ?
C113 C112 H11I 109.5 . . ?
H11G C112 H11I 109.5 . . ?
H11H C112 H11I 109.5 . . ?
C112 C113 O30 105(2) . . ?
C112 C113 H11J 110.7 . . ?
O30 C113 H11J 110.7 . . ?
C112 C113 H11K 110.7 . . ?
O30 C113 H11K 110.7 . . ?
H11J C113 H11K 108.8 . . ?
C117 C114 O30 124(3) . . ?
C117 C114 H11L 106.4 . . ?
O30 C114 H11L 106.4 . . ?
C117 C114 H11M 106.4 . . ?
O30 C114 H11M 106.4 . . ?
H11L C114 H11M 106.5 . . ?
C107 C115 H11N 109.5 . . ?
C107 C115 H11O 109.5 . . ?
H11N C115 H11O 109.5 . . ?
C107 C115 H11P 109.5 . . ?
H11N C115 H11P 109.5 . . ?
H11O C115 H11P 109.5 . . ?
C107 C116 H11Q 109.5 . . ?
C107 C116 H11R 109.5 . . ?
H11Q C116 H11R 109.5 . . ?
C107 C116 H11S 109.5 . . ?
H11Q C116 H11S 109.5 . . ?
H11R C116 H11S 109.5 . . ?
C114 C117 H11T 109.5 . . ?
C114 C117 H11U 109.5 . . ?
H11T C117 H11U 109.5 . . ?
C114 C117 H11V 109.5 . . ?
H11T C117 H11V 109.5 . . ?
H11U C117 H11V 109.5 . . ?
C1 N1 C39 122.8(6) . . ?
C1 N1 H1 118.6 . . ?
C39 N1 H1 118.6 . . ?
C1 N2 C2 116.7(5) . . ?
C1 N2 H2 121.6 . . ?
C2 N2 H2 121.6 . . ?
C8 N3 C7 126.1(6) . . ?
C8 N3 H3A 116.9 . . ?
C7 N3 H3A 116.9 . . ?
C8 N4 C9 128.5(6) . . ?
C8 N4 H4A 115.8 . . ?
C9 N4 H4A 115.8 . . ?
C33 N5 C30 127.9(6) . . ?
C33 N5 H5A 116.1 . . ?
C30 N5 H5A 116.1 . . ?
C33 N6 C34 127.4(6) . . ?
C33 N6 H6A 116.3 . . ?
C34 N6 H6A 116.3 . . ?
C40 N7 C78 120.3(6) . . ?
C40 N7 H7 119.9 . . ?
C78 N7 H7 119.9 . . ?
C40 N8 C41 118.8(6) . . ?
C40 N8 H8 120.6 . . ?
C41 N8 H8 120.6 . . ?
C47 N9 C46 128.2(5) . . ?
C47 N9 H9 115.9 . . ?
C46 N9 H9 115.9 . . ?
C47 N10 C48 129.3(6) . . ?
C47 N10 H10T 115.3 . . ?
C48 N10 H10T 115.3 . . ?
C72 N11 C69 126.9(6) . . ?
C72 N11 H11W 116.5 . . ?
C69 N11 H11W 116.5 . . ?
C72 N12 C73 126.1(6) . . ?
C72 N12 H12 116.9 . . ?
C73 N12 H12 116.9 . . ?
C83 N13 C79 106.6(5) . . ?
C83 N13 C91 110.9(6) . . ?
C79 N13 C91 111.7(6) . . ?
C83 N13 C87 111.0(6) . . ?
C79 N13 C87 110.9(5) . . ?
C91 N13 C87 105.9(5) . . ?
C94 N14 C95 107.9(9) . . ?
C94 N14 C104 119.9(11) . . ?
C95 N14 C104 128.0(11) . . ?
C94 N15 C96 110.3(8) . . ?
C94 N15 C103 127.5(9) . . ?
C96 N15 C103 121.7(8) . . ?
C99 N16 C97 110.0(7) . . ?
C99 N16 C100 123.3(8) . . ?
C97 N16 C100 126.6(8) . . ?
C99 N17 C98 108.4(7) . . ?
C99 N17 C101 128.5(7) . . ?
C98 N17 C101 123.1(8) . . ?
C15 O1 C12 117.5(8) . . ?
C16 O2 C17 117.4(11) . . ?
C18 O3 C19 104.9(17) . . ?
C21 O4 C20 121.6(10) . . ?
C23 O5 C22 113.2(8) . . ?
C25 O6 C24 109.5(7) . . ?
C27 O7 C26 116.9(6) . . ?
C54 O13 C51 119.9(9) . . ?
C55 O14 C56 107.0(12) . . ?
C58 O15 C57 99.5(12) . . ?
C59 O16 C60 111.5(8) . . ?
C61 O17 C62 112.4(6) . . ?
C63 O18 C64 110.0(6) . . ?
C66 O19 C65 114.8(6) . . ?
C113 O30 C114 124(2) . . ?
O23 P1 O22 109.2(3) . . ?
O23 P1 O21 110.1(2) . . ?
O22 P1 O21 109.0(2) . . ?
O23 P1 O24 110.9(3) . . ?
O22 P1 O24 109.1(2) . . ?
O21 P1 O24 108.5(2) . . ?

_diffrn_measured_fraction_theta_max 0.968
_diffrn_reflns_theta_full        26.37
_diffrn_measured_fraction_theta_full 0.968
_refine_diff_density_max         1.599
_refine_diff_density_min         -0.777
_refine_diff_density_rms         0.102
####################################################################### 
# 
# 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_04
_database_code_depnum_ccdc_archive 'CCDC 1456034'
_audit_update_record             
;
2016-02-26 deposited with the CCDC.
2016-04-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C360 H490 K8 N48 O133 S4'
_chemical_formula_weight         8059.04

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'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P21/c

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

_cell_length_a                   16.6867(18)
_cell_length_b                   19.400(2)
_cell_length_c                   32.767(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 112.755(4)
_cell_angle_gamma                90.00
_cell_volume                     9781.8(17)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.368
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4266
_exptl_absorpt_coefficient_mu    0.207
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.9405
_exptl_absorpt_correction_T_max  0.9696
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX II area detector'
_diffrn_measurement_method       'ω scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            65538
_diffrn_reflns_av_R_equivalents  0.0357
_diffrn_reflns_av_sigmaI/netI    0.0370
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_theta_min         1.25
_diffrn_reflns_theta_max         25.37
_reflns_number_total             17924
_reflns_number_gt                13330
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART APEX II'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL

_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)+(0.0669P)²+11.8752P] 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         17924
_refine_ls_number_parameters     1269
_refine_ls_number_restraints     15
_refine_ls_R_factor_all          0.0744
_refine_ls_R_factor_gt           0.0523
_refine_ls_wR_factor_ref         0.1489
_refine_ls_wR_factor_gt          0.1332
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_restrained_S_all      1.043
_refine_ls_shift/su_max          0.005
_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
K1 K 0.29470(4) 0.74811(3) 0.55068(2) 0.02765(15) Uani 1 1 d . . .
K2 K 1.10767(4) 0.74932(3) 0.82801(2) 0.02756(15) Uani 1 1 d . . .
S1 S 0.67000(4) 0.75083(3) 0.836733(19) 0.01403(14) Uani 1 1 d . . .
O1 O 0.58964(11) 0.75115(9) 0.84587(6) 0.0196(4) Uani 1 1 d . . .
O2 O 0.66995(11) 0.68937(9) 0.80992(6) 0.0196(4) Uani 1 1 d . . .
O3 O 0.74708(12) 0.74974(9) 0.87842(6) 0.0220(4) Uani 1 1 d . . .
O4 O 0.67062(11) 0.81341(9) 0.81087(6) 0.0189(4) Uani 1 1 d . . .
O5 O 0.46587(14) 0.53938(11) 0.86570(7) 0.0327(5) Uani 1 1 d . . .
O6 O 0.35776(12) 0.74386(10) 0.71785(6) 0.0248(4) Uani 1 1 d . . .
O7 O 0.47022(13) 0.96626(10) 0.86089(6) 0.0269(4) Uani 1 1 d . . .
O8 O 0.67324(12) 0.88703(11) 1.07276(6) 0.0264(4) Uani 1 1 d . . .
O9 O 0.62783(12) 0.83265(11) 1.14420(6) 0.0280(5) Uani 1 1 d . . .
O10 O 0.65311(13) 0.69092(11) 1.15166(6) 0.0283(5) Uani 1 1 d . . .
O11 O 0.56166(12) 0.64792(10) 1.06593(6) 0.0268(4) Uani 1 1 d . . .
O12 O 0.92316(11) 0.96118(9) 0.90589(6) 0.0200(4) Uani 1 1 d . . .
O13 O 0.93647(12) 0.75575(10) 0.77674(6) 0.0239(4) Uani 1 1 d . A .
O14 O 0.91322(11) 0.53499(9) 0.90441(6) 0.0207(4) Uani 1 1 d . . .
O15 O 0.86040(12) 0.58203(10) 1.09100(6) 0.0235(4) Uani 1 1 d . . .
O16 O 0.94302(12) 0.68580(10) 1.17110(6) 0.0258(4) Uani 1 1 d . . .
O17 O 0.87616(14) 0.82518(11) 1.15310(6) 0.0311(5) Uani 1 1 d . . .
O18 O 0.99016(12) 0.82405(10) 1.09899(6) 0.0235(4) Uani 1 1 d . . .
O19 O 0.27045(12) 0.88500(10) 0.51189(6) 0.0269(4) Uani 1 1 d . . .
O20 O 0.21415(13) 0.85476(10) 0.57986(6) 0.0282(5) Uani 1 1 d . . .
O21 O 0.18083(13) 0.71658(11) 0.59278(7) 0.0348(5) Uani 1 1 d . . .
O22 O 0.26506(14) 0.60971(12) 0.56802(9) 0.0497(7) Uani 1 1 d . . .
O23 O 0.30523(14) 0.64277(12) 0.49462(9) 0.0475(6) Uani 1 1 d . . .
O24 O 0.34792(13) 0.78087(12) 0.48214(7) 0.0330(5) Uani 1 1 d . . .
O25 O 1.15103(14) 0.62141(11) 0.87741(7) 0.0340(5) Uani 1 1 d . A .
O26 O 1.02068(14) 0.70433(12) 0.88722(7) 0.0381(5) Uani 1 1 d . A .
O27 O 1.07467(16) 0.84391(13) 0.88830(8) 0.0483(6) Uani 1 1 d . A .
O28 O 1.21640(16) 0.87748(13) 0.86563(8) 0.0470(6) Uani 1 1 d . A .
O29 O 1.27151(14) 0.77358(13) 0.82333(8) 0.0424(6) Uani 1 1 d . A .
O30 O 1.20115(14) 0.64098(13) 0.80577(7) 0.0416(6) Uani 1 1 d . A .
O31 O 0.46996(14) 0.73466(14) 0.58601(8) 0.0434(6) Uani 1 1 d D . .
O32 O 1.09135(18) 0.80551(16) 0.75106(9) 0.0526(7) Uani 0.90 1 d PU A 1
O32A O 1.0535(15) 0.7176(13) 0.7336(8) 0.045(6) Uani 0.10 1 d PU A 2
O33 O 0.22651(14) 0.83915(12) 0.71947(7) 0.0413(6) Uani 1 1 d . . .
H33C H 0.1776 0.8538 0.7252 0.050 Uiso 1 1 calc R . .
H33D H 0.2833 0.8532 0.7384 0.050 Uiso 1 1 calc R . .
O34 O 0.4370(12) 0.5970(11) 0.6067(6) 0.137(7) Uani 0.25 1 d P . .
N1 N 0.54445(14) 0.63788(12) 0.89249(7) 0.0229(5) Uani 1 1 d . . .
H1 H 0.5731 0.6710 0.8856 0.027 Uiso 1 1 calc R . .
N2 N 0.49560(14) 0.61433(12) 0.81877(7) 0.0223(5) Uani 1 1 d . . .
H2 H 0.5224 0.6535 0.8189 0.027 Uiso 1 1 calc R . .
N3 N 0.48812(14) 0.68759(11) 0.74465(7) 0.0203(5) Uani 1 1 d . . .
H3 H 0.5450 0.6918 0.7548 0.024 Uiso 1 1 calc R . .
N4 N 0.48370(13) 0.80634(11) 0.74303(7) 0.0170(5) Uani 1 1 d . . .
H4 H 0.5408 0.8049 0.7534 0.020 Uiso 1 1 calc R . .
N5 N 0.49604(13) 0.88683(11) 0.81474(7) 0.0183(5) Uani 1 1 d . . .
H5 H 0.5229 0.8475 0.8156 0.022 Uiso 1 1 calc R . .
N6 N 0.56555(14) 0.87666(12) 0.88913(7) 0.0212(5) Uani 1 1 d . . .
H6 H 0.5905 0.8421 0.8812 0.025 Uiso 1 1 calc R . .
N7 N 0.83778(13) 0.87656(11) 0.91733(7) 0.0182(5) Uani 1 1 d . . .
H7 H 0.7907 0.8518 0.9039 0.022 Uiso 1 1 calc R . .
N8 N 0.81125(13) 0.91320(11) 0.84721(7) 0.0176(5) Uani 1 1 d . . .
H8 H 0.7586 0.8961 0.8396 0.021 Uiso 1 1 calc R . .
N9 N 0.82884(14) 0.81344(11) 0.79024(7) 0.0206(5) Uani 1 1 d . A .
H9 H 0.7834 0.8074 0.7972 0.025 Uiso 1 1 calc R . .
N10 N 0.82768(14) 0.69656(11) 0.78773(7) 0.0178(5) Uani 1 1 d . A .
H10 H 0.7799 0.7015 0.7928 0.021 Uiso 1 1 calc R . .
N11 N 0.81857(13) 0.59808(11) 0.84652(7) 0.0170(5) Uani 1 1 d . . .
H11 H 0.7713 0.6235 0.8386 0.020 Uiso 1 1 calc R . .
N12 N 0.82854(14) 0.61991(11) 0.91629(7) 0.0183(5) Uani 1 1 d . . .
H12 H 0.7972 0.6562 0.9036 0.022 Uiso 1 1 calc R . .
C1 C 0.56191(16) 0.64123(15) 1.02398(9) 0.0218(6) Uani 1 1 d . . .
C2 C 0.56066(17) 0.57855(15) 1.00361(9) 0.0232(6) Uani 1 1 d . . .
H2A H 0.5640 0.5369 1.0195 0.028 Uiso 1 1 calc R . .
C3 C 0.55459(17) 0.57597(14) 0.96016(9) 0.0225(6) Uani 1 1 d . . .
H3A H 0.5543 0.5327 0.9466 0.027 Uiso 1 1 calc R . .
C4 C 0.54895(16) 0.63655(14) 0.93642(9) 0.0211(6) Uani 1 1 d . . .
C5 C 0.55126(17) 0.69895(15) 0.95737(9) 0.0241(6) Uani 1 1 d . . .
H5A H 0.5477 0.7407 0.9416 0.029 Uiso 1 1 calc R . .
C6 C 0.55863(17) 0.70170(15) 1.00086(9) 0.0247(6) Uani 1 1 d . . .
H6A H 0.5614 0.7450 1.0149 0.030 Uiso 1 1 calc R . .
C7 C 0.49916(17) 0.59197(14) 0.85920(9) 0.0230(6) Uani 1 1 d . . .
C8 C 0.45485(16) 0.58295(14) 0.77727(9) 0.0208(6) Uani 1 1 d . . .
C9 C 0.41888(17) 0.51671(15) 0.77152(10) 0.0271(6) Uani 1 1 d . . .
H9A H 0.4219 0.4903 0.7965 0.033 Uiso 1 1 calc R . .
C10 C 0.37877(18) 0.48967(15) 0.72915(10) 0.0306(7) Uani 1 1 d . . .
H10A H 0.3533 0.4451 0.7254 0.037 Uiso 1 1 calc R . .
C11 C 0.37519(18) 0.52613(16) 0.69245(10) 0.0328(7) Uani 1 1 d . . .
H11A H 0.3478 0.5068 0.6637 0.039 Uiso 1 1 calc R . .
C12 C 0.41191(18) 0.59134(15) 0.69779(10) 0.0274(6) Uani 1 1 d . . .
H12A H 0.4104 0.6164 0.6726 0.033 Uiso 1 1 calc R . .
C13 C 0.45085(16) 0.62027(14) 0.73970(9) 0.0216(6) Uani 1 1 d . . .
C14 C 0.43780(16) 0.74567(14) 0.73406(8) 0.0178(5) Uani 1 1 d . . .
C15 C 0.44103(15) 0.87170(14) 0.73586(8) 0.0173(5) Uani 1 1 d . . .
C16 C 0.39422(17) 0.89461(15) 0.69291(9) 0.0233(6) Uani 1 1 d . . .
H16 H 0.3902 0.8665 0.6685 0.028 Uiso 1 1 calc R . .
C17 C 0.35345(18) 0.95838(15) 0.68572(9) 0.0264(6) Uani 1 1 d . . .
H17 H 0.3209 0.9738 0.6564 0.032 Uiso 1 1 calc R . .
C18 C 0.36045(17) 0.99928(15) 0.72147(9) 0.0241(6) Uani 1 1 d . . .
H18 H 0.3333 1.0433 0.7165 0.029 Uiso 1 1 calc R . .
C19 C 0.40666(16) 0.97699(14) 0.76458(9) 0.0214(6) Uani 1 1 d . . .
H19 H 0.4106 1.0056 0.7888 0.026 Uiso 1 1 calc R . .
C20 C 0.44724(15) 0.91279(14) 0.77230(8) 0.0171(5) Uani 1 1 d . . .
C21 C 0.50736(17) 0.91488(14) 0.85525(8) 0.0194(6) Uani 1 1 d . . .
C22 C 0.59024(16) 0.88601(13) 0.93517(8) 0.0178(5) Uani 1 1 d . . .
C23 C 0.54119(17) 0.92152(14) 0.95434(9) 0.0217(6) Uani 1 1 d . . .
H23 H 0.4894 0.9444 0.9361 0.026 Uiso 1 1 calc R . .
C24 C 0.56804(17) 0.92353(14) 1.00027(9) 0.0211(6) Uani 1 1 d . . .
H24 H 0.5344 0.9481 1.0131 0.025 Uiso 1 1 calc R . .
C25 C 0.64331(17) 0.89014(14) 1.02744(8) 0.0195(6) Uani 1 1 d . . .
C26 C 0.69318(17) 0.85569(14) 1.00816(9) 0.0220(6) Uani 1 1 d . . .
H26 H 0.7455 0.8334 1.0264 0.026 Uiso 1 1 calc R . .
C27 C 0.66679(16) 0.85396(14) 0.96288(8) 0.0201(6) Uani 1 1 d . . .
H27 H 0.7015 0.8304 0.9502 0.024 Uiso 1 1 calc R . .
C28 C 0.62528(19) 0.92220(16) 1.09461(9) 0.0267(6) Uani 1 1 d . . .
H28A H 0.5628 0.9106 1.0803 0.032 Uiso 1 1 calc R . .
H28B H 0.6317 0.9727 1.0927 0.032 Uiso 1 1 calc R . .
C29 C 0.66072(19) 0.89965(15) 1.14209(9) 0.0256(6) Uani 1 1 d . . .
H29A H 0.7250 0.8986 1.1539 0.031 Uiso 1 1 calc R . .
H29B H 0.6426 0.9323 1.1601 0.031 Uiso 1 1 calc R . .
C30 C 0.67142(19) 0.80028(16) 1.18601(9) 0.0284(7) Uani 1 1 d . . .
H30A H 0.6624 0.8273 1.2095 0.034 Uiso 1 1 calc R . .
H30B H 0.7346 0.7982 1.1929 0.034 Uiso 1 1 calc R . .
C31 C 0.6360(2) 0.72862(17) 1.18444(9) 0.0298(7) Uani 1 1 d . . .
H31A H 0.6642 0.7060 1.2136 0.036 Uiso 1 1 calc R . .
H31B H 0.5727 0.7305 1.1771 0.036 Uiso 1 1 calc R . .
C32 C 0.6126(2) 0.62500(16) 1.14278(10) 0.0333(7) Uani 1 1 d . . .
H32A H 0.5522 0.6285 1.1411 0.040 Uiso 1 1 calc R . .
H32B H 0.6449 0.5924 1.1668 0.040 Uiso 1 1 calc R . .
C33 C 0.6126(2) 0.59973(16) 1.09936(9) 0.0297(7) Uani 1 1 d . . .
H33A H 0.6727 0.5976 1.1005 0.036 Uiso 1 1 calc R . .
H33B H 0.5868 0.5531 1.0927 0.036 Uiso 1 1 calc R . .
C34 C 0.95371(16) 0.84217(14) 1.05467(8) 0.0193(6) Uani 1 1 d . . .
C35 C 0.95445(17) 0.90845(14) 1.03868(8) 0.0206(6) Uani 1 1 d . . .
H35 H 0.9798 0.9452 1.0587 0.025 Uiso 1 1 calc R . .
C36 C 0.91795(16) 0.92097(14) 0.99328(8) 0.0194(6) Uani 1 1 d . . .
H36 H 0.9185 0.9663 0.9825 0.023 Uiso 1 1 calc R . .
C37 C 0.88074(16) 0.86754(14) 0.96366(8) 0.0167(5) Uani 1 1 d . . .
C38 C 0.88164(16) 0.80125(14) 0.98019(8) 0.0179(5) Uani 1 1 d . . .
H38 H 0.8572 0.7642 0.9603 0.021 Uiso 1 1 calc R . .
C39 C 0.91763(16) 0.78870(14) 1.02520(8) 0.0195(6) Uani 1 1 d . . .
H39 H 0.9177 0.7432 1.0360 0.023 Uiso 1 1 calc R . .
C40 C 0.86278(16) 0.92045(13) 0.89134(8) 0.0156(5) Uani 1 1 d . . .
C41 C 0.84083(16) 0.93256(14) 0.81343(8) 0.0182(5) Uani 1 1 d . . .
C42 C 0.85744(18) 1.00105(14) 0.80755(9) 0.0235(6) Uani 1 1 d . . .
H42 H 0.8466 1.0357 0.8253 0.028 Uiso 1 1 calc R . .
C43 C 0.88991(19) 1.01945(15) 0.77583(9) 0.0284(7) Uani 1 1 d . . .
H43 H 0.9016 1.0664 0.7719 0.034 Uiso 1 1 calc R . .
C44 C 0.90503(19) 0.96883(16) 0.75009(9) 0.0276(7) Uani 1 1 d . . .
H44 H 0.9287 0.9811 0.7290 0.033 Uiso 1 1 calc R . .
C45 C 0.88623(18) 0.90057(15) 0.75448(9) 0.0245(6) Uani 1 1 d . . .
H45 H 0.8957 0.8664 0.7361 0.029 Uiso 1 1 calc R . .
C46 C 0.85316(16) 0.88199(14) 0.78614(8) 0.0192(6) Uani 1 1 d . . .
C47 C 0.87025(17) 0.75534(14) 0.78425(8) 0.0187(6) Uani 1 1 d . . .
C48 C 0.85467(16) 0.62858(14) 0.78383(8) 0.0169(5) Uani 1 1 d . . .
C49 C 0.88402(18) 0.61039(15) 0.75091(9) 0.0241(6) Uani 1 1 d . A .
H49 H 0.8893 0.6444 0.7313 0.029 Uiso 1 1 calc R . .
C50 C 0.90547(18) 0.54231(15) 0.74691(9) 0.0266(6) Uani 1 1 d . . .
H50 H 0.9262 0.5301 0.7247 0.032 Uiso 1 1 calc R A .
C51 C 0.89703(17) 0.49225(15) 0.77487(9) 0.0240(6) Uani 1 1 d . A .
H51 H 0.9110 0.4457 0.7715 0.029 Uiso 1 1 calc R . .
C52 C 0.86806(16) 0.51002(14) 0.80791(8) 0.0204(6) Uani 1 1 d . . .
H52 H 0.8617 0.4755 0.8270 0.024 Uiso 1 1 calc R A .
C53 C 0.84834(15) 0.57815(13) 0.81308(8) 0.0160(5) Uani 1 1 d . A .
C54 C 0.85828(16) 0.58055(13) 0.89021(8) 0.0159(5) Uani 1 1 d . . .
C55 C 0.84232(16) 0.60888(13) 0.96110(8) 0.0158(5) Uani 1 1 d . . .
C56 C 0.91425(17) 0.57420(13) 0.99135(8) 0.0186(5) Uani 1 1 d . . .
H56 H 0.9577 0.5566 0.9822 0.022 Uiso 1 1 calc R . .
C57 C 0.92224(17) 0.56533(14) 1.03494(8) 0.0205(6) Uani 1 1 d . . .
H57 H 0.9708 0.5411 1.0553 0.025 Uiso 1 1 calc R . .
C58 C 0.85964(17) 0.59170(13) 1.04885(8) 0.0181(5) Uani 1 1 d . . .
C59 C 0.78900(16) 0.62754(14) 1.01919(8) 0.0186(5) Uani 1 1 d . . .
H59 H 0.7467 0.6465 1.0287 0.022 Uiso 1 1 calc R . .
C60 C 0.78034(16) 0.63558(13) 0.97573(8) 0.0178(5) Uani 1 1 d . . .
H60 H 0.7315 0.6596 0.9555 0.021 Uiso 1 1 calc R . .
C61 C 0.94412(18) 0.58329(15) 1.12740(8) 0.0236(6) Uani 1 1 d . . .
H61A H 0.9868 0.5585 1.1186 0.028 Uiso 1 1 calc R . .
H61B H 0.9398 0.5586 1.1529 0.028 Uiso 1 1 calc R . .
C62 C 0.97676(17) 0.65521(14) 1.14153(8) 0.0220(6) Uani 1 1 d . . .
H62A H 1.0410 0.6540 1.1560 0.026 Uiso 1 1 calc R . .
H62B H 0.9611 0.6846 1.1149 0.026 Uiso 1 1 calc R . .
C63 C 0.85296(18) 0.70471(15) 1.15254(9) 0.0251(6) Uani 1 1 d . . .
H63A H 0.8327 0.7118 1.1769 0.030 Uiso 1 1 calc R . .
H63B H 0.8191 0.6661 1.1341 0.030 Uiso 1 1 calc R . .
C64 C 0.83495(19) 0.76865(15) 1.12486(9) 0.0262(6) Uani 1 1 d . . .
H64A H 0.8581 0.7637 1.1014 0.031 Uiso 1 1 calc R . .
H64B H 0.7715 0.7767 1.1106 0.031 Uiso 1 1 calc R . .
C65 C 0.8996(2) 0.88137(15) 1.13245(9) 0.0305(7) Uani 1 1 d . . .
H65A H 0.8983 0.9242 1.1486 0.037 Uiso 1 1 calc R . .
H65B H 0.8557 0.8861 1.1019 0.037 Uiso 1 1 calc R . .
C66 C 0.9877(2) 0.87435(16) 1.13071(9) 0.0295(7) Uani 1 1 d . . .
H66A H 1.0057 0.9196 1.1231 0.035 Uiso 1 1 calc R . .
H66B H 1.0301 0.8611 1.1604 0.035 Uiso 1 1 calc R . .
C67 C 0.2637(2) 0.93653(15) 0.54124(11) 0.0336(7) Uani 1 1 d . . .
H67A H 0.2518 0.9819 0.5263 0.040 Uiso 1 1 calc R . .
H67B H 0.3188 0.9397 0.5676 0.040 Uiso 1 1 calc R . .
C68 C 0.1907(2) 0.91671(16) 0.55478(11) 0.0338(7) Uani 1 1 d . . .
H68A H 0.1802 0.9539 0.5728 0.041 Uiso 1 1 calc R . .
H68B H 0.1368 0.9096 0.5282 0.041 Uiso 1 1 calc R . .
C69 C 0.1490(2) 0.83502(17) 0.59557(11) 0.0340(7) Uani 1 1 d . . .
H69A H 0.0932 0.8273 0.5703 0.041 Uiso 1 1 calc R . .
H69B H 0.1406 0.8720 0.6143 0.041 Uiso 1 1 calc R . .
C70 C 0.1774(2) 0.77038(19) 0.62181(11) 0.0387(8) Uani 1 1 d . . .
H70A H 0.2355 0.7770 0.6457 0.046 Uiso 1 1 calc R . .
H70B H 0.1359 0.7581 0.6355 0.046 Uiso 1 1 calc R . .
C71 C 0.2001(2) 0.65222(19) 0.61562(13) 0.0485(10) Uani 1 1 d . . .
H71A H 0.1569 0.6423 0.6287 0.058 Uiso 1 1 calc R . .
H71B H 0.2585 0.6540 0.6398 0.058 Uiso 1 1 calc R . .
C72 C 0.1977(2) 0.59791(19) 0.58385(15) 0.0545(11) Uani 1 1 d . . .
H72A H 0.2058 0.5523 0.5984 0.065 Uiso 1 1 calc R . .
H72B H 0.1405 0.5982 0.5587 0.065 Uiso 1 1 calc R . .
C73 C 0.2649(3) 0.5601(2) 0.53637(17) 0.0673(13) Uani 1 1 d . . .
H73A H 0.2067 0.5580 0.5121 0.081 Uiso 1 1 calc R . .
H73B H 0.2784 0.5140 0.5504 0.081 Uiso 1 1 calc R . .
C74 C 0.3309(3) 0.5791(2) 0.51833(17) 0.0684(13) Uani 1 1 d . . .
H74A H 0.3885 0.5844 0.5428 0.082 Uiso 1 1 calc R . .
H74B H 0.3351 0.5424 0.4982 0.082 Uiso 1 1 calc R . .
C75 C 0.3618(2) 0.6608(2) 0.47298(14) 0.0561(11) Uani 1 1 d . . .
H75A H 0.3597 0.6246 0.4513 0.067 Uiso 1 1 calc R . .
H75B H 0.4223 0.6640 0.4950 0.067 Uiso 1 1 calc R . .
C76 C 0.3350(2) 0.7280(2) 0.44993(12) 0.0491(10) Uani 1 1 d . . .
H76A H 0.3699 0.7379 0.4321 0.059 Uiso 1 1 calc R . .
H76B H 0.2730 0.7262 0.4297 0.059 Uiso 1 1 calc R . .
C77 C 0.33530(19) 0.84770(19) 0.46325(10) 0.0370(8) Uani 1 1 d . . .
H77A H 0.2781 0.8502 0.4383 0.044 Uiso 1 1 calc R . .
H77B H 0.3809 0.8577 0.4518 0.044 Uiso 1 1 calc R . .
C78 C 0.33937(19) 0.89946(17) 0.49772(10) 0.0323(7) Uani 1 1 d . . .
H78A H 0.3960 0.8964 0.5231 0.039 Uiso 1 1 calc R . .
H78B H 0.3330 0.9466 0.4853 0.039 Uiso 1 1 calc R . .
C79 C 1.0957(2) 0.59891(17) 0.89828(11) 0.0351(7) Uani 1 1 d . . .
H79A H 1.1254 0.5633 0.9206 0.042 Uiso 1 1 calc R A .
H79B H 1.0423 0.5784 0.8761 0.042 Uiso 1 1 calc R . .
C80 C 1.0723(2) 0.65967(17) 0.92028(10) 0.0354(7) Uani 1 1 d . A .
H80A H 1.0401 0.6438 0.9384 0.042 Uiso 1 1 calc R . .
H80B H 1.1257 0.6836 0.9399 0.042 Uiso 1 1 calc R . .
C81 C 0.9873(2) 0.76026(18) 0.90409(11) 0.0383(8) Uani 1 1 d . . .
H81A H 0.9694 0.7429 0.9277 0.046 Uiso 1 1 calc R A .
H81B H 0.9349 0.7788 0.8801 0.046 Uiso 1 1 calc R . .
C82 C 1.0528(2) 0.8182(2) 0.92262(11) 0.0433(9) Uani 1 1 d . A .
H82A H 1.0274 0.8553 0.9346 0.052 Uiso 1 1 calc R . .
H82B H 1.1054 0.8006 0.9469 0.052 Uiso 1 1 calc R . .
C83 C 1.1176(3) 0.90773(18) 0.89888(13) 0.0479(9) Uani 1 1 d . . .
H83A H 1.1660 0.9050 0.9282 0.058 Uiso 1 1 calc R A .
H83B H 1.0767 0.9438 0.9002 0.058 Uiso 1 1 calc R . .
C84 C 1.1526(3) 0.9261(2) 0.86382(15) 0.0583(11) Uani 1 1 d . A .
H84A H 1.1049 0.9255 0.8341 0.070 Uiso 1 1 calc R . .
H84B H 1.1782 0.9729 0.8693 0.070 Uiso 1 1 calc R . .
C85 C 1.2535(2) 0.89351(19) 0.83392(12) 0.0430(8) Uani 1 1 d . . .
H85A H 1.2833 0.9387 0.8409 0.052 Uiso 1 1 calc R A .
H85B H 1.2074 0.8958 0.8038 0.052 Uiso 1 1 calc R . .
C86 C 1.3181(2) 0.83679(19) 0.83619(12) 0.0422(8) Uani 1 1 d . A .
H86A H 1.3480 0.8476 0.8161 0.051 Uiso 1 1 calc R . .
H86B H 1.3625 0.8329 0.8667 0.051 Uiso 1 1 calc R . .
C87 C 1.3213(2) 0.7198(2) 0.81562(12) 0.0435(9) Uani 1 1 d . . .
H87A H 1.3590 0.6984 0.8440 0.052 Uiso 1 1 calc R A .
H87B H 1.3587 0.7382 0.8009 0.052 Uiso 1 1 calc R . .
C88 C 1.2591(2) 0.6673(2) 0.78641(12) 0.0447(9) Uani 1 1 d . A .
H88A H 1.2246 0.6886 0.7575 0.054 Uiso 1 1 calc R . .
H88B H 1.2925 0.6286 0.7811 0.054 Uiso 1 1 calc R . .
C89 C 1.2392(2) 0.59029(19) 0.83764(12) 0.0433(8) Uani 1 1 d . . .
H89A H 1.2907 0.6092 0.8620 0.052 Uiso 1 1 calc R A .
H89B H 1.2582 0.5509 0.8243 0.052 Uiso 1 1 calc R . .
C90 C 1.1724(2) 0.56685(17) 0.85512(12) 0.0411(8) Uani 1 1 d . A .
H90A H 1.1196 0.5510 0.8303 0.049 Uiso 1 1 calc R . .
H90B H 1.1958 0.5277 0.8757 0.049 Uiso 1 1 calc R . .
H31C H 0.494(3) 0.764(2) 0.5736(15) 0.102(19) Uiso 1 1 d D . .
H31D H 0.511(2) 0.7088(19) 0.6026(12) 0.077(15) Uiso 1 1 d 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
K1 O31 2.710(2) . ?
K1 O24 2.789(2) . ?
K1 O23 2.798(2) . ?
K1 O21 2.813(2) . ?
K1 O22 2.827(2) . ?
K1 O20 2.828(2) . ?
K1 O19 2.904(2) . ?
K2 O32 2.662(3) . ?
K2 O13 2.699(2) . ?
K2 O29 2.836(2) . ?
K2 O30 2.874(2) . ?
K2 O25 2.898(2) . ?
K2 O27 2.901(3) . ?
K2 O32A 2.93(2) . ?
K2 O26 2.969(2) . ?
K2 O28 3.044(3) . ?
S1 O3 1.4702(18) . ?
S1 O2 1.4808(18) . ?
S1 O4 1.4830(18) . ?
S1 O1 1.4828(18) . ?
O5 C7 1.219(3) . ?
O6 C14 1.232(3) . ?
O7 C21 1.225(3) . ?
O8 C25 1.373(3) . ?
O8 C28 1.436(3) . ?
O9 C29 1.423(4) . ?
O9 C30 1.425(3) . ?
O10 C31 1.417(3) . ?
O10 C32 1.423(4) . ?
O11 C1 1.382(3) . ?
O11 C33 1.441(3) . ?
O12 C40 1.223(3) . ?
O13 C47 1.221(3) . ?
O14 C54 1.228(3) . ?
O15 C58 1.389(3) . ?
O15 C61 1.444(3) . ?
O16 C62 1.425(3) . ?
O16 C63 1.434(3) . ?
O17 C65 1.416(4) . ?
O17 C64 1.428(4) . ?
O18 C34 1.385(3) . ?
O18 C66 1.437(3) . ?
O19 C67 1.421(4) . ?
O19 C78 1.425(3) . ?
O20 C68 1.423(4) . ?
O20 C69 1.423(3) . ?
O21 C71 1.427(4) . ?
O21 C70 1.428(4) . ?
O22 C73 1.415(5) . ?
O22 C72 1.427(4) . ?
O23 C75 1.427(4) . ?
O23 C74 1.434(5) . ?
O24 C77 1.417(4) . ?
O24 C76 1.427(4) . ?
O25 C90 1.408(4) . ?
O25 C79 1.414(4) . ?
O26 C80 1.394(4) . ?
O26 C81 1.425(4) . ?
O27 C82 1.401(4) . ?
O27 C83 1.405(4) . ?
O28 C84 1.406(4) . ?
O28 C85 1.434(4) . ?
O29 C87 1.416(4) . ?
O29 C86 1.426(4) . ?
O30 C89 1.396(4) . ?
O30 C88 1.440(4) . ?
O31 H31C 0.876(19) . ?
O31 H31D 0.854(19) . ?
O33 H33C 0.9500 . ?
O33 H33D 0.9500 . ?
N1 C7 1.384(4) . ?
N1 C4 1.412(3) . ?
N1 H1 0.8800 . ?
N2 C7 1.373(3) . ?
N2 C8 1.402(3) . ?
N2 H2 0.8800 . ?
N3 C14 1.367(3) . ?
N3 C13 1.429(3) . ?
N3 H3 0.8800 . ?
N4 C14 1.373(3) . ?
N4 C15 1.428(3) . ?
N4 H4 0.8800 . ?
N5 C21 1.378(3) . ?
N5 C20 1.405(3) . ?
N5 H5 0.8800 . ?
N6 C21 1.375(3) . ?
N6 C22 1.414(3) . ?
N6 H6 0.8800 . ?
N7 C40 1.378(3) . ?
N7 C37 1.417(3) . ?
N7 H7 0.8800 . ?
N8 C40 1.374(3) . ?
N8 C41 1.426(3) . ?
N8 H8 0.8800 . ?
N9 C47 1.375(3) . ?
N9 C46 1.412(3) . ?
N9 H9 0.8800 . ?
N10 C47 1.372(3) . ?
N10 C48 1.415(3) . ?
N10 H10 0.8800 . ?
N11 C54 1.367(3) . ?
N11 C53 1.421(3) . ?
N11 H11 0.8800 . ?
N12 C54 1.374(3) . ?
N12 C55 1.412(3) . ?
N12 H12 0.8800 . ?
C1 C2 1.383(4) . ?
C1 C6 1.386(4) . ?
C2 C3 1.389(4) . ?
C2 H2A 0.9500 . ?
C3 C4 1.392(4) . ?
C3 H3A 0.9500 . ?
C4 C5 1.385(4) . ?
C5 C6 1.383(4) . ?
C5 H5A 0.9500 . ?
C6 H6A 0.9500 . ?
C8 C9 1.400(4) . ?
C8 C13 1.407(4) . ?
C9 C10 1.390(4) . ?
C9 H9A 0.9500 . ?
C10 C11 1.376(4) . ?
C10 H10A 0.9500 . ?
C11 C12 1.387(4) . ?
C11 H11A 0.9500 . ?
C12 C13 1.390(4) . ?
C12 H12A 0.9500 . ?
C15 C16 1.392(4) . ?
C15 C20 1.406(4) . ?
C16 C17 1.388(4) . ?
C16 H16 0.9500 . ?
C17 C18 1.382(4) . ?
C17 H17 0.9500 . ?
C18 C19 1.391(4) . ?
C18 H18 0.9500 . ?
C19 C20 1.393(4) . ?
C19 H19 0.9500 . ?
C22 C23 1.392(4) . ?
C22 C27 1.395(4) . ?
C23 C24 1.395(4) . ?
C23 H23 0.9500 . ?
C24 C25 1.387(4) . ?
C24 H24 0.9500 . ?
C25 C26 1.395(4) . ?
C26 C27 1.375(4) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C28 C29 1.500(4) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 C31 1.503(4) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C33 1.505(4) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C39 1.386(4) . ?
C34 C35 1.390(4) . ?
C35 C36 1.394(4) . ?
C35 H35 0.9500 . ?
C36 C37 1.391(4) . ?
C36 H36 0.9500 . ?
C37 C38 1.393(4) . ?
C38 C39 1.382(4) . ?
C38 H38 0.9500 . ?
C39 H39 0.9500 . ?
C41 C42 1.386(4) . ?
C41 C46 1.395(4) . ?
C42 C43 1.392(4) . ?
C42 H42 0.9500 . ?
C43 C44 1.380(4) . ?
C43 H43 0.9500 . ?
C44 C45 1.381(4) . ?
C44 H44 0.9500 . ?
C45 C46 1.397(4) . ?
C45 H45 0.9500 . ?
C48 C49 1.392(4) . ?
C48 C53 1.402(4) . ?
C49 C50 1.388(4) . ?
C49 H49 0.9500 . ?
C50 C51 1.379(4) . ?
C50 H50 0.9500 . ?
C51 C52 1.389(4) . ?
C51 H51 0.9500 . ?
C52 C53 1.388(4) . ?
C52 H52 0.9500 . ?
C55 C60 1.397(3) . ?
C55 C56 1.398(4) . ?
C56 C57 1.393(4) . ?
C56 H56 0.9500 . ?
C57 C58 1.389(4) . ?
C57 H57 0.9500 . ?
C58 C59 1.390(4) . ?
C59 C60 1.383(4) . ?
C59 H59 0.9500 . ?
C60 H60 0.9500 . ?
C61 C62 1.504(4) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C63 C64 1.497(4) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C65 C66 1.500(4) . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C67 C68 1.499(4) . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C68 H68A 0.9900 . ?
C68 H68B 0.9900 . ?
C69 C70 1.490(5) . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
C71 C72 1.471(6) . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C73 C74 1.483(6) . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C74 H74A 0.9900 . ?
C74 H74B 0.9900 . ?
C75 C76 1.486(6) . ?
C75 H75A 0.9900 . ?
C75 H75B 0.9900 . ?
C76 H76A 0.9900 . ?
C76 H76B 0.9900 . ?
C77 C78 1.493(5) . ?
C77 H77A 0.9900 . ?
C77 H77B 0.9900 . ?
C78 H78A 0.9900 . ?
C78 H78B 0.9900 . ?
C79 C80 1.510(5) . ?
C79 H79A 0.9900 . ?
C79 H79B 0.9900 . ?
C80 H80A 0.9900 . ?
C80 H80B 0.9900 . ?
C81 C82 1.521(5) . ?
C81 H81A 0.9900 . ?
C81 H81B 0.9900 . ?
C82 H82A 0.9900 . ?
C82 H82B 0.9900 . ?
C83 C84 1.519(5) . ?
C83 H83A 0.9900 . ?
C83 H83B 0.9900 . ?
C84 H84A 0.9900 . ?
C84 H84B 0.9900 . ?
C85 C86 1.523(5) . ?
C85 H85A 0.9900 . ?
C85 H85B 0.9900 . ?
C86 H86A 0.9900 . ?
C86 H86B 0.9900 . ?
C87 C88 1.504(5) . ?
C87 H87A 0.9900 . ?
C87 H87B 0.9900 . ?
C88 H88A 0.9900 . ?
C88 H88B 0.9900 . ?
C89 C90 1.507(5) . ?
C89 H89A 0.9900 . ?
C89 H89B 0.9900 . ?
C90 H90A 0.9900 . ?
C90 H90B 0.9900 . ?

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
O31 K1 O24 74.85(7) . . ?
O31 K1 O23 83.03(8) . . ?
O24 K1 O23 61.15(7) . . ?
O31 K1 O21 126.27(7) . . ?
O24 K1 O21 158.46(7) . . ?
O23 K1 O21 112.88(7) . . ?
O31 K1 O22 93.81(7) . . ?
O24 K1 O22 120.87(8) . . ?
O23 K1 O22 59.91(8) . . ?
O21 K1 O22 59.41(7) . . ?
O31 K1 O20 120.11(8) . . ?
O24 K1 O20 116.52(6) . . ?
O23 K1 O20 156.21(7) . . ?
O21 K1 O20 59.59(6) . . ?
O22 K1 O20 118.94(7) . . ?
O31 K1 O19 102.69(7) . . ?
O24 K1 O19 58.20(6) . . ?
O23 K1 O19 114.46(7) . . ?
O21 K1 O19 114.03(6) . . ?
O22 K1 O19 161.94(7) . . ?
O20 K1 O19 58.32(5) . . ?
O32 K2 O13 72.29(7) . . ?
O32 K2 O29 68.19(8) . . ?
O13 K2 O29 140.26(7) . . ?
O32 K2 O30 85.76(8) . . ?
O13 K2 O30 115.06(7) . . ?
O29 K2 O30 58.57(7) . . ?
O32 K2 O25 142.35(8) . . ?
O13 K2 O25 111.27(6) . . ?
O29 K2 O25 97.74(7) . . ?
O30 K2 O25 58.18(6) . . ?
O32 K2 O27 114.15(9) . . ?
O13 K2 O27 87.74(7) . . ?
O29 K2 O27 111.88(8) . . ?
O30 K2 O27 154.13(7) . . ?
O25 K2 O27 103.50(7) . . ?
O32 K2 O32A 37.8(5) . . ?
O13 K2 O32A 62.2(5) . . ?
O29 K2 O32A 83.6(5) . . ?
O30 K2 O32A 63.6(5) . . ?
O25 K2 O32A 108.5(5) . . ?
O27 K2 O32A 142.1(5) . . ?
O32 K2 O26 147.42(8) . . ?
O13 K2 O26 75.70(6) . . ?
O29 K2 O26 144.04(7) . . ?
O30 K2 O26 113.66(7) . . ?
O25 K2 O26 57.49(6) . . ?
O27 K2 O26 58.08(7) . . ?
O32A K2 O26 126.8(5) . . ?
O32 K2 O28 82.86(8) . . ?
O13 K2 O28 122.41(6) . . ?
O29 K2 O28 56.65(7) . . ?
O30 K2 O28 113.77(7) . . ?
O25 K2 O28 119.50(6) . . ?
O27 K2 O28 56.48(7) . . ?
O32A K2 O28 119.4(5) . . ?
O26 K2 O28 109.94(7) . . ?
O3 S1 O2 109.83(10) . . ?
O3 S1 O4 110.23(10) . . ?
O2 S1 O4 108.59(11) . . ?
O3 S1 O1 110.29(11) . . ?
O2 S1 O1 109.27(10) . . ?
O4 S1 O1 108.58(10) . . ?
C25 O8 C28 118.6(2) . . ?
C29 O9 C30 112.7(2) . . ?
C31 O10 C32 113.6(2) . . ?
C1 O11 C33 117.9(2) . . ?
C47 O13 K2 134.15(17) . . ?
C58 O15 C61 116.9(2) . . ?
C62 O16 C63 116.3(2) . . ?
C65 O17 C64 115.7(2) . . ?
C34 O18 C66 117.5(2) . . ?
C67 O19 C78 111.5(2) . . ?
C67 O19 K1 112.40(16) . . ?
C78 O19 K1 109.23(16) . . ?
C68 O20 C69 111.0(2) . . ?
C68 O20 K1 118.91(16) . . ?
C69 O20 K1 117.05(17) . . ?
C71 O21 C70 110.4(3) . . ?
C71 O21 K1 112.90(18) . . ?
C70 O21 K1 112.09(17) . . ?
C73 O22 C72 112.3(3) . . ?
C73 O22 K1 116.7(2) . . ?
C72 O22 K1 116.67(19) . . ?
C75 O23 C74 111.4(3) . . ?
C75 O23 K1 111.68(18) . . ?
C74 O23 K1 110.8(2) . . ?
C77 O24 C76 112.4(3) . . ?
C77 O24 K1 121.37(16) . . ?
C76 O24 K1 115.3(2) . . ?
C90 O25 C79 111.3(2) . . ?
C90 O25 K2 114.36(18) . . ?
C79 O25 K2 117.76(18) . . ?
C80 O26 C81 112.9(2) . . ?
C80 O26 K2 112.29(17) . . ?
C81 O26 K2 113.13(19) . . ?
C82 O27 C83 112.5(3) . . ?
C82 O27 K2 119.9(2) . . ?
C83 O27 K2 120.8(2) . . ?
C84 O28 C85 110.8(3) . . ?
C84 O28 K2 102.0(2) . . ?
C85 O28 K2 103.9(2) . . ?
C87 O29 C86 113.3(3) . . ?
C87 O29 K2 122.2(2) . . ?
C86 O29 K2 123.64(19) . . ?
C89 O30 C88 113.0(3) . . ?
C89 O30 K2 117.39(18) . . ?
C88 O30 K2 112.1(2) . . ?
K1 O31 H31C 111(3) . . ?
K1 O31 H31D 143(3) . . ?
H31C O31 H31D 106(3) . . ?
H33C O33 H33D 120.0 . . ?
C7 N1 C4 126.1(2) . . ?
C7 N1 H1 117.0 . . ?
C4 N1 H1 117.0 . . ?
C7 N2 C8 128.5(2) . . ?
C7 N2 H2 115.8 . . ?
C8 N2 H2 115.8 . . ?
C14 N3 C13 121.8(2) . . ?
C14 N3 H3 119.1 . . ?
C13 N3 H3 119.1 . . ?
C14 N4 C15 121.6(2) . . ?
C14 N4 H4 119.2 . . ?
C15 N4 H4 119.2 . . ?
C21 N5 C20 128.5(2) . . ?
C21 N5 H5 115.7 . . ?
C20 N5 H5 115.7 . . ?
C21 N6 C22 128.0(2) . . ?
C21 N6 H6 116.0 . . ?
C22 N6 H6 116.0 . . ?
C40 N7 C37 126.2(2) . . ?
C40 N7 H7 116.9 . . ?
C37 N7 H7 116.9 . . ?
C40 N8 C41 121.8(2) . . ?
C40 N8 H8 119.1 . . ?
C41 N8 H8 119.1 . . ?
C47 N9 C46 125.4(2) . . ?
C47 N9 H9 117.3 . . ?
C46 N9 H9 117.3 . . ?
C47 N10 C48 125.0(2) . . ?
C47 N10 H10 117.5 . . ?
C48 N10 H10 117.5 . . ?
C54 N11 C53 124.6(2) . . ?
C54 N11 H11 117.7 . . ?
C53 N11 H11 117.7 . . ?
C54 N12 C55 127.6(2) . . ?
C54 N12 H12 116.2 . . ?
C55 N12 H12 116.2 . . ?
O11 C1 C2 123.8(2) . . ?
O11 C1 C6 116.7(2) . . ?
C2 C1 C6 119.4(2) . . ?
C1 C2 C3 120.5(3) . . ?
C1 C2 H2A 119.7 . . ?
C3 C2 H2A 119.7 . . ?
C2 C3 C4 120.3(3) . . ?
C2 C3 H3A 119.8 . . ?
C4 C3 H3A 119.8 . . ?
C5 C4 C3 118.6(2) . . ?
C5 C4 N1 118.0(2) . . ?
C3 C4 N1 123.4(2) . . ?
C6 C5 C4 121.2(3) . . ?
C6 C5 H5A 119.4 . . ?
C4 C5 H5A 119.4 . . ?
C5 C6 C1 120.0(3) . . ?
C5 C6 H6A 120.0 . . ?
C1 C6 H6A 120.0 . . ?
O5 C7 N2 125.5(3) . . ?
O5 C7 N1 123.2(3) . . ?
N2 C7 N1 111.3(2) . . ?
C9 C8 N2 123.4(3) . . ?
C9 C8 C13 118.8(3) . . ?
N2 C8 C13 117.8(2) . . ?
C10 C9 C8 119.8(3) . . ?
C10 C9 H9A 120.1 . . ?
C8 C9 H9A 120.1 . . ?
C11 C10 C9 121.3(3) . . ?
C11 C10 H10A 119.3 . . ?
C9 C10 H10A 119.3 . . ?
C10 C11 C12 119.4(3) . . ?
C10 C11 H11A 120.3 . . ?
C12 C11 H11A 120.3 . . ?
C11 C12 C13 120.5(3) . . ?
C11 C12 H12A 119.8 . . ?
C13 C12 H12A 119.8 . . ?
C12 C13 C8 120.2(3) . . ?
C12 C13 N3 119.8(3) . . ?
C8 C13 N3 120.0(2) . . ?
O6 C14 N3 122.9(2) . . ?
O6 C14 N4 122.6(2) . . ?
N3 C14 N4 114.5(2) . . ?
C16 C15 C20 120.4(2) . . ?
C16 C15 N4 119.9(2) . . ?
C20 C15 N4 119.7(2) . . ?
C17 C16 C15 120.2(3) . . ?
C17 C16 H16 119.9 . . ?
C15 C16 H16 119.9 . . ?
C18 C17 C16 119.5(3) . . ?
C18 C17 H17 120.2 . . ?
C16 C17 H17 120.2 . . ?
C17 C18 C19 121.0(3) . . ?
C17 C18 H18 119.5 . . ?
C19 C18 H18 119.5 . . ?
C18 C19 C20 120.1(3) . . ?
C18 C19 H19 119.9 . . ?
C20 C19 H19 119.9 . . ?
C19 C20 N5 123.7(2) . . ?
C19 C20 C15 118.8(2) . . ?
N5 C20 C15 117.5(2) . . ?
O7 C21 N6 123.9(2) . . ?
O7 C21 N5 125.3(2) . . ?
N6 C21 N5 110.8(2) . . ?
C23 C22 C27 118.5(2) . . ?
C23 C22 N6 124.4(2) . . ?
C27 C22 N6 116.9(2) . . ?
C22 C23 C24 120.1(2) . . ?
C22 C23 H23 120.0 . . ?
C24 C23 H23 120.0 . . ?
C25 C24 C23 120.8(2) . . ?
C25 C24 H24 119.6 . . ?
C23 C24 H24 119.6 . . ?
O8 C25 C24 125.1(2) . . ?
O8 C25 C26 116.0(2) . . ?
C24 C25 C26 118.9(2) . . ?
C27 C26 C25 120.1(2) . . ?
C27 C26 H26 119.9 . . ?
C25 C26 H26 119.9 . . ?
C26 C27 C22 121.5(2) . . ?
C26 C27 H27 119.3 . . ?
C22 C27 H27 119.3 . . ?
O8 C28 C29 107.8(2) . . ?
O8 C28 H28A 110.1 . . ?
C29 C28 H28A 110.1 . . ?
O8 C28 H28B 110.1 . . ?
C29 C28 H28B 110.1 . . ?
H28A C28 H28B 108.5 . . ?
O9 C29 C28 108.2(2) . . ?
O9 C29 H29A 110.1 . . ?
C28 C29 H29A 110.1 . . ?
O9 C29 H29B 110.1 . . ?
C28 C29 H29B 110.1 . . ?
H29A C29 H29B 108.4 . . ?
O9 C30 C31 109.1(2) . . ?
O9 C30 H30A 109.9 . . ?
C31 C30 H30A 109.9 . . ?
O9 C30 H30B 109.9 . . ?
C31 C30 H30B 109.9 . . ?
H30A C30 H30B 108.3 . . ?
O10 C31 C30 108.2(2) . . ?
O10 C31 H31A 110.1 . . ?
C30 C31 H31A 110.1 . . ?
O10 C31 H31B 110.1 . . ?
C30 C31 H31B 110.1 . . ?
H31A C31 H31B 108.4 . . ?
O10 C32 C33 108.2(2) . . ?
O10 C32 H32A 110.1 . . ?
C33 C32 H32A 110.1 . . ?
O10 C32 H32B 110.1 . . ?
C33 C32 H32B 110.1 . . ?
H32A C32 H32B 108.4 . . ?
O11 C33 C32 107.0(2) . . ?
O11 C33 H33A 110.3 . . ?
C32 C33 H33A 110.3 . . ?
O11 C33 H33B 110.3 . . ?
C32 C33 H33B 110.3 . . ?
H33A C33 H33B 108.6 . . ?
O18 C34 C39 115.9(2) . . ?
O18 C34 C35 124.4(2) . . ?
C39 C34 C35 119.6(2) . . ?
C34 C35 C36 120.0(2) . . ?
C34 C35 H35 120.0 . . ?
C36 C35 H35 120.0 . . ?
C37 C36 C35 120.5(2) . . ?
C37 C36 H36 119.7 . . ?
C35 C36 H36 119.7 . . ?
C36 C37 C38 118.8(2) . . ?
C36 C37 N7 124.0(2) . . ?
C38 C37 N7 117.1(2) . . ?
C39 C38 C37 120.8(2) . . ?
C39 C38 H38 119.6 . . ?
C37 C38 H38 119.6 . . ?
C38 C39 C34 120.3(3) . . ?
C38 C39 H39 119.9 . . ?
C34 C39 H39 119.9 . . ?
O12 C40 N8 124.2(2) . . ?
O12 C40 N7 124.0(2) . . ?
N8 C40 N7 111.8(2) . . ?
C42 C41 C46 119.9(2) . . ?
C42 C41 N8 120.6(2) . . ?
C46 C41 N8 119.6(2) . . ?
C41 C42 C43 120.4(3) . . ?
C41 C42 H42 119.8 . . ?
C43 C42 H42 119.8 . . ?
C44 C43 C42 119.3(3) . . ?
C44 C43 H43 120.3 . . ?
C42 C43 H43 120.3 . . ?
C43 C44 C45 121.1(3) . . ?
C43 C44 H44 119.5 . . ?
C45 C44 H44 119.5 . . ?
C44 C45 C46 119.7(3) . . ?
C44 C45 H45 120.1 . . ?
C46 C45 H45 120.1 . . ?
C41 C46 C45 119.5(2) . . ?
C41 C46 N9 118.8(2) . . ?
C45 C46 N9 121.6(2) . . ?
O13 C47 N10 124.1(2) . . ?
O13 C47 N9 124.6(2) . . ?
N10 C47 N9 111.4(2) . . ?
C49 C48 C53 119.7(2) . . ?
C49 C48 N10 121.7(2) . . ?
C53 C48 N10 118.5(2) . . ?
C50 C49 C48 119.7(3) . . ?
C50 C49 H49 120.1 . . ?
C48 C49 H49 120.1 . . ?
C51 C50 C49 120.7(2) . . ?
C51 C50 H50 119.6 . . ?
C49 C50 H50 119.6 . . ?
C50 C51 C52 119.9(3) . . ?
C50 C51 H51 120.0 . . ?
C52 C51 H51 120.0 . . ?
C53 C52 C51 120.1(3) . . ?
C53 C52 H52 119.9 . . ?
C51 C52 H52 119.9 . . ?
C52 C53 C48 119.8(2) . . ?
C52 C53 N11 121.6(2) . . ?
C48 C53 N11 118.6(2) . . ?
O14 C54 N11 124.3(2) . . ?
O14 C54 N12 124.1(2) . . ?
N11 C54 N12 111.6(2) . . ?
C60 C55 C56 118.8(2) . . ?
C60 C55 N12 117.1(2) . . ?
C56 C55 N12 124.1(2) . . ?
C57 C56 C55 120.1(2) . . ?
C57 C56 H56 119.9 . . ?
C55 C56 H56 119.9 . . ?
C58 C57 C56 120.3(2) . . ?
C58 C57 H57 119.8 . . ?
C56 C57 H57 119.8 . . ?
O15 C58 C57 123.9(2) . . ?
O15 C58 C59 116.2(2) . . ?
C57 C58 C59 119.8(2) . . ?
C60 C59 C58 119.9(2) . . ?
C60 C59 H59 120.0 . . ?
C58 C59 H59 120.0 . . ?
C59 C60 C55 121.0(2) . . ?
C59 C60 H60 119.5 . . ?
C55 C60 H60 119.5 . . ?
O15 C61 C62 112.9(2) . . ?
O15 C61 H61A 109.0 . . ?
C62 C61 H61A 109.0 . . ?
O15 C61 H61B 109.0 . . ?
C62 C61 H61B 109.0 . . ?
H61A C61 H61B 107.8 . . ?
O16 C62 C61 113.9(2) . . ?
O16 C62 H62A 108.8 . . ?
C61 C62 H62A 108.8 . . ?
O16 C62 H62B 108.8 . . ?
C61 C62 H62B 108.8 . . ?
H62A C62 H62B 107.7 . . ?
O16 C63 C64 113.6(2) . . ?
O16 C63 H63A 108.8 . . ?
C64 C63 H63A 108.8 . . ?
O16 C63 H63B 108.8 . . ?
C64 C63 H63B 108.8 . . ?
H63A C63 H63B 107.7 . . ?
O17 C64 C63 108.1(2) . . ?
O17 C64 H64A 110.1 . . ?
C63 C64 H64A 110.1 . . ?
O17 C64 H64B 110.1 . . ?
C63 C64 H64B 110.1 . . ?
H64A C64 H64B 108.4 . . ?
O17 C65 C66 113.9(2) . . ?
O17 C65 H65A 108.8 . . ?
C66 C65 H65A 108.8 . . ?
O17 C65 H65B 108.8 . . ?
C66 C65 H65B 108.8 . . ?
H65A C65 H65B 107.7 . . ?
O18 C66 C65 113.0(2) . . ?
O18 C66 H66A 109.0 . . ?
C65 C66 H66A 109.0 . . ?
O18 C66 H66B 109.0 . . ?
C65 C66 H66B 109.0 . . ?
H66A C66 H66B 107.8 . . ?
O19 C67 C68 107.8(2) . . ?
O19 C67 H67A 110.1 . . ?
C68 C67 H67A 110.1 . . ?
O19 C67 H67B 110.1 . . ?
C68 C67 H67B 110.1 . . ?
H67A C67 H67B 108.5 . . ?
O20 C68 C67 108.3(2) . . ?
O20 C68 H68A 110.0 . . ?
C67 C68 H68A 110.0 . . ?
O20 C68 H68B 110.0 . . ?
C67 C68 H68B 110.0 . . ?
H68A C68 H68B 108.4 . . ?
O20 C69 C70 108.6(2) . . ?
O20 C69 H69A 110.0 . . ?
C70 C69 H69A 110.0 . . ?
O20 C69 H69B 110.0 . . ?
C70 C69 H69B 110.0 . . ?
H69A C69 H69B 108.4 . . ?
O21 C70 C69 108.5(3) . . ?
O21 C70 H70A 110.0 . . ?
C69 C70 H70A 110.0 . . ?
O21 C70 H70B 110.0 . . ?
C69 C70 H70B 110.0 . . ?
H70A C70 H70B 108.4 . . ?
O21 C71 C72 108.5(3) . . ?
O21 C71 H71A 110.0 . . ?
C72 C71 H71A 110.0 . . ?
O21 C71 H71B 110.0 . . ?
C72 C71 H71B 110.0 . . ?
H71A C71 H71B 108.4 . . ?
O22 C72 C71 109.4(3) . . ?
O22 C72 H72A 109.8 . . ?
C71 C72 H72A 109.8 . . ?
O22 C72 H72B 109.8 . . ?
C71 C72 H72B 109.8 . . ?
H72A C72 H72B 108.2 . . ?
O22 C73 C74 109.4(3) . . ?
O22 C73 H73A 109.8 . . ?
C74 C73 H73A 109.8 . . ?
O22 C73 H73B 109.8 . . ?
C74 C73 H73B 109.8 . . ?
H73A C73 H73B 108.2 . . ?
O23 C74 C73 108.6(3) . . ?
O23 C74 H74A 110.0 . . ?
C73 C74 H74A 110.0 . . ?
O23 C74 H74B 110.0 . . ?
C73 C74 H74B 110.0 . . ?
H74A C74 H74B 108.4 . . ?
O23 C75 C76 109.9(3) . . ?
O23 C75 H75A 109.7 . . ?
C76 C75 H75A 109.7 . . ?
O23 C75 H75B 109.7 . . ?
C76 C75 H75B 109.7 . . ?
H75A C75 H75B 108.2 . . ?
O24 C76 C75 109.0(3) . . ?
O24 C76 H76A 109.9 . . ?
C75 C76 H76A 109.9 . . ?
O24 C76 H76B 109.9 . . ?
C75 C76 H76B 109.9 . . ?
H76A C76 H76B 108.3 . . ?
O24 C77 C78 109.2(2) . . ?
O24 C77 H77A 109.8 . . ?
C78 C77 H77A 109.8 . . ?
O24 C77 H77B 109.8 . . ?
C78 C77 H77B 109.8 . . ?
H77A C77 H77B 108.3 . . ?
O19 C78 C77 107.9(2) . . ?
O19 C78 H78A 110.1 . . ?
C77 C78 H78A 110.1 . . ?
O19 C78 H78B 110.1 . . ?
C77 C78 H78B 110.1 . . ?
H78A C78 H78B 108.4 . . ?
O25 C79 C80 109.1(3) . . ?
O25 C79 H79A 109.9 . . ?
C80 C79 H79A 109.9 . . ?
O25 C79 H79B 109.9 . . ?
C80 C79 H79B 109.9 . . ?
H79A C79 H79B 108.3 . . ?
O26 C80 C79 108.1(3) . . ?
O26 C80 H80A 110.1 . . ?
C79 C80 H80A 110.1 . . ?
O26 C80 H80B 110.1 . . ?
C79 C80 H80B 110.1 . . ?
H80A C80 H80B 108.4 . . ?
O26 C81 C82 112.9(3) . . ?
O26 C81 H81A 109.0 . . ?
C82 C81 H81A 109.0 . . ?
O26 C81 H81B 109.0 . . ?
C82 C81 H81B 109.0 . . ?
H81A C81 H81B 107.8 . . ?
O27 C82 C81 108.2(3) . . ?
O27 C82 H82A 110.1 . . ?
C81 C82 H82A 110.1 . . ?
O27 C82 H82B 110.1 . . ?
C81 C82 H82B 110.1 . . ?
H82A C82 H82B 108.4 . . ?
O27 C83 C84 109.2(3) . . ?
O27 C83 H83A 109.8 . . ?
C84 C83 H83A 109.8 . . ?
O27 C83 H83B 109.8 . . ?
C84 C83 H83B 109.8 . . ?
H83A C83 H83B 108.3 . . ?
O28 C84 C83 108.5(3) . . ?
O28 C84 H84A 110.0 . . ?
C83 C84 H84A 110.0 . . ?
O28 C84 H84B 110.0 . . ?
C83 C84 H84B 110.0 . . ?
H84A C84 H84B 108.4 . . ?
O28 C85 C86 107.7(3) . . ?
O28 C85 H85A 110.2 . . ?
C86 C85 H85A 110.2 . . ?
O28 C85 H85B 110.2 . . ?
C86 C85 H85B 110.2 . . ?
H85A C85 H85B 108.5 . . ?
O29 C86 C85 108.2(3) . . ?
O29 C86 H86A 110.1 . . ?
C85 C86 H86A 110.1 . . ?
O29 C86 H86B 110.1 . . ?
C85 C86 H86B 110.1 . . ?
H86A C86 H86B 108.4 . . ?
O29 C87 C88 107.7(3) . . ?
O29 C87 H87A 110.2 . . ?
C88 C87 H87A 110.2 . . ?
O29 C87 H87B 110.2 . . ?
C88 C87 H87B 110.2 . . ?
H87A C87 H87B 108.5 . . ?
O30 C88 C87 112.1(3) . . ?
O30 C88 H88A 109.2 . . ?
C87 C88 H88A 109.2 . . ?
O30 C88 H88B 109.2 . . ?
C87 C88 H88B 109.2 . . ?
H88A C88 H88B 107.9 . . ?
O30 C89 C90 107.9(3) . . ?
O30 C89 H89A 110.1 . . ?
C90 C89 H89A 110.1 . . ?
O30 C89 H89B 110.1 . . ?
C90 C89 H89B 110.1 . . ?
H89A C89 H89B 108.4 . . ?
O25 C90 C89 110.1(3) . . ?
O25 C90 H90A 109.6 . . ?
C89 C90 H90A 109.6 . . ?
O25 C90 H90B 109.6 . . ?
C89 C90 H90B 109.6 . . ?
H90A C90 H90B 108.2 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O32 K2 O13 C47 -158.5(3) . . . . ?
O29 K2 O13 C47 -164.7(2) . . . . ?
O30 K2 O13 C47 125.1(2) . . . . ?
O25 K2 O13 C47 61.3(2) . . . . ?
O27 K2 O13 C47 -42.3(2) . . . . ?
O32A K2 O13 C47 161.7(6) . . . . ?
O26 K2 O13 C47 15.3(2) . . . . ?
O28 K2 O13 C47 -89.5(2) . . . . ?
O31 K1 O19 C67 -93.17(18) . . . . ?
O24 K1 O19 C67 -156.12(19) . . . . ?
O23 K1 O19 C67 178.79(17) . . . . ?
O21 K1 O19 C67 46.69(19) . . . . ?
O22 K1 O19 C67 111.2(3) . . . . ?
O20 K1 O19 C67 24.56(17) . . . . ?
O31 K1 O19 C78 31.19(19) . . . . ?
O24 K1 O19 C78 -31.76(17) . . . . ?
O23 K1 O19 C78 -56.85(19) . . . . ?
O21 K1 O19 C78 171.04(17) . . . . ?
O22 K1 O19 C78 -124.4(3) . . . . ?
O20 K1 O19 C78 148.92(19) . . . . ?
O31 K1 O20 C68 97.3(2) . . . . ?
O24 K1 O20 C68 10.0(2) . . . . ?
O23 K1 O20 C68 -68.1(3) . . . . ?
O21 K1 O20 C68 -145.8(2) . . . . ?
O22 K1 O20 C68 -148.6(2) . . . . ?
O19 K1 O20 C68 10.69(19) . . . . ?
O31 K1 O20 C69 -124.85(19) . . . . ?
O24 K1 O20 C69 147.90(18) . . . . ?
O23 K1 O20 C69 69.7(3) . . . . ?
O21 K1 O20 C69 -7.94(18) . . . . ?
O22 K1 O20 C69 -10.7(2) . . . . ?
O19 K1 O20 C69 148.6(2) . . . . ?
O31 K1 O21 C71 -44.9(3) . . . . ?
O24 K1 O21 C71 122.6(3) . . . . ?
O23 K1 O21 C71 53.5(2) . . . . ?
O22 K1 O21 C71 25.3(2) . . . . ?
O20 K1 O21 C71 -151.8(2) . . . . ?
O19 K1 O21 C71 -173.6(2) . . . . ?
O31 K1 O21 C70 80.6(2) . . . . ?
O24 K1 O21 C70 -111.9(2) . . . . ?
O23 K1 O21 C70 179.00(18) . . . . ?
O22 K1 O21 C70 150.8(2) . . . . ?
O20 K1 O21 C70 -26.32(17) . . . . ?
O19 K1 O21 C70 -48.14(19) . . . . ?
O31 K1 O22 C73 -84.4(2) . . . . ?
O24 K1 O22 C73 -9.8(3) . . . . ?
O23 K1 O22 C73 -4.7(2) . . . . ?
O21 K1 O22 C73 145.1(3) . . . . ?
O20 K1 O22 C73 147.9(2) . . . . ?
O19 K1 O22 C73 71.8(3) . . . . ?
O31 K1 O22 C72 138.8(3) . . . . ?
O24 K1 O22 C72 -146.5(2) . . . . ?
O23 K1 O22 C72 -141.5(3) . . . . ?
O21 K1 O22 C72 8.4(2) . . . . ?
O20 K1 O22 C72 11.2(3) . . . . ?
O19 K1 O22 C72 -65.0(4) . . . . ?
O31 K1 O23 C75 -54.8(2) . . . . ?
O24 K1 O23 C75 21.7(2) . . . . ?
O21 K1 O23 C75 178.7(2) . . . . ?
O22 K1 O23 C75 -153.3(3) . . . . ?
O20 K1 O23 C75 112.6(3) . . . . ?
O19 K1 O23 C75 46.0(2) . . . . ?
O31 K1 O23 C74 70.0(2) . . . . ?
O24 K1 O23 C74 146.5(2) . . . . ?
O21 K1 O23 C74 -56.6(2) . . . . ?
O22 K1 O23 C74 -28.6(2) . . . . ?
O20 K1 O23 C74 -122.7(2) . . . . ?
O19 K1 O23 C74 170.8(2) . . . . ?
O31 K1 O24 C77 -116.2(2) . . . . ?
O23 K1 O24 C77 153.4(2) . . . . ?
O21 K1 O24 C77 74.2(3) . . . . ?
O22 K1 O24 C77 158.45(19) . . . . ?
O20 K1 O24 C77 0.2(2) . . . . ?
O19 K1 O24 C77 -0.41(19) . . . . ?
O31 K1 O24 C76 102.4(2) . . . . ?
O23 K1 O24 C76 12.1(2) . . . . ?
O21 K1 O24 C76 -67.1(3) . . . . ?
O22 K1 O24 C76 17.1(2) . . . . ?
O20 K1 O24 C76 -141.1(2) . . . . ?
O19 K1 O24 C76 -141.7(2) . . . . ?
O32 K2 O25 C90 0.5(3) . . . . ?
O13 K2 O25 C90 88.8(2) . . . . ?
O29 K2 O25 C90 -63.6(2) . . . . ?
O30 K2 O25 C90 -18.3(2) . . . . ?
O27 K2 O25 C90 -178.3(2) . . . . ?
O32A K2 O25 C90 22.2(5) . . . . ?
O26 K2 O25 C90 144.6(2) . . . . ?
O28 K2 O25 C90 -119.5(2) . . . . ?
O32 K2 O25 C79 -133.0(2) . . . . ?
O13 K2 O25 C79 -44.7(2) . . . . ?
O29 K2 O25 C79 162.94(19) . . . . ?
O30 K2 O25 C79 -151.8(2) . . . . ?
O27 K2 O25 C79 48.1(2) . . . . ?
O32A K2 O25 C79 -111.3(5) . . . . ?
O26 K2 O25 C79 11.06(18) . . . . ?
O28 K2 O25 C79 107.0(2) . . . . ?
O32 K2 O26 C80 163.1(2) . . . . ?
O13 K2 O26 C80 152.2(2) . . . . ?
O29 K2 O26 C80 -27.8(3) . . . . ?
O30 K2 O26 C80 40.7(2) . . . . ?
O25 K2 O26 C80 24.84(19) . . . . ?
O27 K2 O26 C80 -111.5(2) . . . . ?
O32A K2 O26 C80 114.5(6) . . . . ?
O28 K2 O26 C80 -88.1(2) . . . . ?
O32 K2 O26 C81 -67.7(3) . . . . ?
O13 K2 O26 C81 -78.66(19) . . . . ?
O29 K2 O26 C81 101.3(2) . . . . ?
O30 K2 O26 C81 169.90(19) . . . . ?
O25 K2 O26 C81 154.0(2) . . . . ?
O27 K2 O26 C81 17.71(19) . . . . ?
O32A K2 O26 C81 -116.3(6) . . . . ?
O28 K2 O26 C81 41.1(2) . . . . ?
O32 K2 O27 C82 159.0(2) . . . . ?
O13 K2 O27 C82 89.6(2) . . . . ?
O29 K2 O27 C82 -126.0(2) . . . . ?
O30 K2 O27 C82 -63.3(3) . . . . ?
O25 K2 O27 C82 -21.7(2) . . . . ?
O32A K2 O27 C82 125.4(8) . . . . ?
O26 K2 O27 C82 15.1(2) . . . . ?
O28 K2 O27 C82 -138.4(2) . . . . ?
O32 K2 O27 C83 -52.1(3) . . . . ?
O13 K2 O27 C83 -121.5(2) . . . . ?
O29 K2 O27 C83 22.9(3) . . . . ?
O30 K2 O27 C83 85.5(3) . . . . ?
O25 K2 O27 C83 127.1(2) . . . . ?
O32A K2 O27 C83 -85.7(8) . . . . ?
O26 K2 O27 C83 163.9(3) . . . . ?
O28 K2 O27 C83 10.5(2) . . . . ?
O32 K2 O28 C84 84.8(2) . . . . ?
O13 K2 O28 C84 21.1(2) . . . . ?
O29 K2 O28 C84 153.4(2) . . . . ?
O30 K2 O28 C84 167.0(2) . . . . ?
O25 K2 O28 C84 -127.4(2) . . . . ?
O27 K2 O28 C84 -40.4(2) . . . . ?
O32A K2 O28 C84 95.0(6) . . . . ?
O26 K2 O28 C84 -64.2(2) . . . . ?
O32 K2 O28 C85 -30.45(19) . . . . ?
O13 K2 O28 C85 -94.18(19) . . . . ?
O29 K2 O28 C85 38.10(18) . . . . ?
O30 K2 O28 C85 51.7(2) . . . . ?
O25 K2 O28 C85 117.31(19) . . . . ?
O27 K2 O28 C85 -155.7(2) . . . . ?
O32A K2 O28 C85 -20.3(6) . . . . ?
O26 K2 O28 C85 -179.53(18) . . . . ?
O32 K2 O29 C87 -103.4(2) . . . . ?
O13 K2 O29 C87 -97.1(2) . . . . ?
O30 K2 O29 C87 -4.7(2) . . . . ?
O25 K2 O29 C87 40.3(2) . . . . ?
O27 K2 O29 C87 148.3(2) . . . . ?
O32A K2 O29 C87 -67.6(5) . . . . ?
O26 K2 O29 C87 82.9(3) . . . . ?
O28 K2 O29 C87 160.7(2) . . . . ?
O32 K2 O29 C86 88.4(2) . . . . ?
O13 K2 O29 C86 94.7(2) . . . . ?
O30 K2 O29 C86 -172.9(3) . . . . ?
O25 K2 O29 C86 -127.9(2) . . . . ?
O27 K2 O29 C86 -20.0(2) . . . . ?
O32A K2 O29 C86 124.2(5) . . . . ?
O26 K2 O29 C86 -85.3(3) . . . . ?
O28 K2 O29 C86 -7.6(2) . . . . ?
O32 K2 O30 C89 174.5(2) . . . . ?
O13 K2 O30 C89 -117.3(2) . . . . ?
O29 K2 O30 C89 107.5(2) . . . . ?
O25 K2 O30 C89 -16.9(2) . . . . ?
O27 K2 O30 C89 32.5(3) . . . . ?
O32A K2 O30 C89 -153.4(6) . . . . ?
O26 K2 O30 C89 -32.6(2) . . . . ?
O28 K2 O30 C89 94.2(2) . . . . ?
O32 K2 O30 C88 41.3(2) . . . . ?
O13 K2 O30 C88 109.5(2) . . . . ?
O29 K2 O30 C88 -25.67(19) . . . . ?
O25 K2 O30 C88 -150.1(2) . . . . ?
O27 K2 O30 C88 -100.7(2) . . . . ?
O32A K2 O30 C88 73.4(6) . . . . ?
O26 K2 O30 C88 -165.84(19) . . . . ?
O28 K2 O30 C88 -39.0(2) . . . . ?
C33 O11 C1 C2 39.2(4) . . . . ?
C33 O11 C1 C6 -144.3(2) . . . . ?
O11 C1 C2 C3 175.3(2) . . . . ?
C6 C1 C2 C3 -1.2(4) . . . . ?
C1 C2 C3 C4 -0.5(4) . . . . ?
C2 C3 C4 C5 1.2(4) . . . . ?
C2 C3 C4 N1 178.6(2) . . . . ?
C7 N1 C4 C5 -144.2(3) . . . . ?
C7 N1 C4 C3 38.4(4) . . . . ?
C3 C4 C5 C6 -0.3(4) . . . . ?
N1 C4 C5 C6 -177.8(2) . . . . ?
C4 C5 C6 C1 -1.4(4) . . . . ?
O11 C1 C6 C5 -174.5(2) . . . . ?
C2 C1 C6 C5 2.1(4) . . . . ?
C8 N2 C7 O5 -0.3(5) . . . . ?
C8 N2 C7 N1 -179.0(2) . . . . ?
C4 N1 C7 O5 -9.2(4) . . . . ?
C4 N1 C7 N2 169.5(2) . . . . ?
C7 N2 C8 C9 -8.3(4) . . . . ?
C7 N2 C8 C13 172.1(3) . . . . ?
N2 C8 C9 C10 179.3(2) . . . . ?
C13 C8 C9 C10 -1.2(4) . . . . ?
C8 C9 C10 C11 1.4(4) . . . . ?
C9 C10 C11 C12 -0.4(4) . . . . ?
C10 C11 C12 C13 -1.0(4) . . . . ?
C11 C12 C13 C8 1.3(4) . . . . ?
C11 C12 C13 N3 -179.8(2) . . . . ?
C9 C8 C13 C12 -0.2(4) . . . . ?
N2 C8 C13 C12 179.4(2) . . . . ?
C9 C8 C13 N3 -179.1(2) . . . . ?
N2 C8 C13 N3 0.4(4) . . . . ?
C14 N3 C13 C12 75.3(3) . . . . ?
C14 N3 C13 C8 -105.7(3) . . . . ?
C13 N3 C14 O6 -3.3(4) . . . . ?
C13 N3 C14 N4 176.6(2) . . . . ?
C15 N4 C14 O6 2.9(4) . . . . ?
C15 N4 C14 N3 -177.1(2) . . . . ?
C14 N4 C15 C16 -70.0(3) . . . . ?
C14 N4 C15 C20 110.6(3) . . . . ?
C20 C15 C16 C17 0.2(4) . . . . ?
N4 C15 C16 C17 -179.3(2) . . . . ?
C15 C16 C17 C18 0.7(4) . . . . ?
C16 C17 C18 C19 -1.0(4) . . . . ?
C17 C18 C19 C20 0.4(4) . . . . ?
C18 C19 C20 N5 179.1(2) . . . . ?
C18 C19 C20 C15 0.5(4) . . . . ?
C21 N5 C20 C19 5.7(4) . . . . ?
C21 N5 C20 C15 -175.6(2) . . . . ?
C16 C15 C20 C19 -0.8(4) . . . . ?
N4 C15 C20 C19 178.7(2) . . . . ?
C16 C15 C20 N5 -179.5(2) . . . . ?
N4 C15 C20 N5 -0.1(3) . . . . ?
C22 N6 C21 O7 3.3(4) . . . . ?
C22 N6 C21 N5 -175.8(2) . . . . ?
C20 N5 C21 O7 5.8(4) . . . . ?
C20 N5 C21 N6 -175.1(2) . . . . ?
C21 N6 C22 C23 21.2(4) . . . . ?
C21 N6 C22 C27 -162.5(3) . . . . ?
C27 C22 C23 C24 -1.1(4) . . . . ?
N6 C22 C23 C24 175.2(3) . . . . ?
C22 C23 C24 C25 -0.3(4) . . . . ?
C28 O8 C25 C24 -1.7(4) . . . . ?
C28 O8 C25 C26 179.3(2) . . . . ?
C23 C24 C25 O8 -177.5(3) . . . . ?
C23 C24 C25 C26 1.5(4) . . . . ?
O8 C25 C26 C27 177.8(2) . . . . ?
C24 C25 C26 C27 -1.3(4) . . . . ?
C25 C26 C27 C22 -0.2(4) . . . . ?
C23 C22 C27 C26 1.4(4) . . . . ?
N6 C22 C27 C26 -175.2(2) . . . . ?
C25 O8 C28 C29 169.1(2) . . . . ?
C30 O9 C29 C28 167.4(2) . . . . ?
O8 C28 C29 O9 -76.9(3) . . . . ?
C29 O9 C30 C31 -176.9(2) . . . . ?
C32 O10 C31 C30 -172.1(2) . . . . ?
O9 C30 C31 O10 61.7(3) . . . . ?
C31 O10 C32 C33 163.2(2) . . . . ?
C1 O11 C33 C32 171.1(2) . . . . ?
O10 C32 C33 O11 -62.1(3) . . . . ?
C66 O18 C34 C39 -149.0(2) . . . . ?
C66 O18 C34 C35 33.6(4) . . . . ?
O18 C34 C35 C36 178.3(2) . . . . ?
C39 C34 C35 C36 0.9(4) . . . . ?
C34 C35 C36 C37 -0.1(4) . . . . ?
C35 C36 C37 C38 -0.8(4) . . . . ?
C35 C36 C37 N7 176.1(2) . . . . ?
C40 N7 C37 C36 39.1(4) . . . . ?
C40 N7 C37 C38 -144.0(2) . . . . ?
C36 C37 C38 C39 0.9(4) . . . . ?
N7 C37 C38 C39 -176.2(2) . . . . ?
C37 C38 C39 C34 -0.1(4) . . . . ?
O18 C34 C39 C38 -178.4(2) . . . . ?
C35 C34 C39 C38 -0.8(4) . . . . ?
C41 N8 C40 O12 23.7(4) . . . . ?
C41 N8 C40 N7 -156.8(2) . . . . ?
C37 N7 C40 O12 -5.2(4) . . . . ?
C37 N7 C40 N8 175.3(2) . . . . ?
C40 N8 C41 C42 -66.1(3) . . . . ?
C40 N8 C41 C46 113.9(3) . . . . ?
C46 C41 C42 C43 -2.8(4) . . . . ?
N8 C41 C42 C43 177.2(2) . . . . ?
C41 C42 C43 C44 0.3(4) . . . . ?
C42 C43 C44 C45 1.8(4) . . . . ?
C43 C44 C45 C46 -1.4(4) . . . . ?
C42 C41 C46 C45 3.1(4) . . . . ?
N8 C41 C46 C45 -176.9(2) . . . . ?
C42 C41 C46 N9 -174.7(2) . . . . ?
N8 C41 C46 N9 5.4(4) . . . . ?
C44 C45 C46 C41 -1.0(4) . . . . ?
C44 C45 C46 N9 176.7(2) . . . . ?
C47 N9 C46 C41 -146.5(3) . . . . ?
C47 N9 C46 C45 35.8(4) . . . . ?
K2 O13 C47 N10 -87.8(3) . . . . ?
K2 O13 C47 N9 92.3(3) . . . . ?
C48 N10 C47 O13 1.0(4) . . . . ?
C48 N10 C47 N9 -179.1(2) . . . . ?
C46 N9 C47 O13 3.9(4) . . . . ?
C46 N9 C47 N10 -176.0(2) . . . . ?
C47 N10 C48 C49 -43.6(4) . . . . ?
C47 N10 C48 C53 138.8(2) . . . . ?
C53 C48 C49 C50 1.0(4) . . . . ?
N10 C48 C49 C50 -176.6(2) . . . . ?
C48 C49 C50 C51 0.8(4) . . . . ?
C49 C50 C51 C52 -1.0(4) . . . . ?
C50 C51 C52 C53 -0.6(4) . . . . ?
C51 C52 C53 C48 2.3(4) . . . . ?
C51 C52 C53 N11 -180.0(2) . . . . ?
C49 C48 C53 C52 -2.5(4) . . . . ?
N10 C48 C53 C52 175.1(2) . . . . ?
C49 C48 C53 N11 179.7(2) . . . . ?
N10 C48 C53 N11 -2.6(3) . . . . ?
C54 N11 C53 C52 50.4(4) . . . . ?
C54 N11 C53 C48 -132.0(3) . . . . ?
C53 N11 C54 O14 -15.2(4) . . . . ?
C53 N11 C54 N12 165.3(2) . . . . ?
C55 N12 C54 O14 -11.8(4) . . . . ?
C55 N12 C54 N11 167.7(2) . . . . ?
C54 N12 C55 C60 -154.2(3) . . . . ?
C54 N12 C55 C56 26.9(4) . . . . ?
C60 C55 C56 C57 1.5(4) . . . . ?
N12 C55 C56 C57 -179.6(2) . . . . ?
C55 C56 C57 C58 -1.0(4) . . . . ?
C61 O15 C58 C57 37.7(4) . . . . ?
C61 O15 C58 C59 -145.2(2) . . . . ?
C56 C57 C58 O15 176.5(2) . . . . ?
C56 C57 C58 C59 -0.5(4) . . . . ?
O15 C58 C59 C60 -175.9(2) . . . . ?
C57 C58 C59 C60 1.3(4) . . . . ?
C58 C59 C60 C55 -0.8(4) . . . . ?
C56 C55 C60 C59 -0.6(4) . . . . ?
N12 C55 C60 C59 -179.6(2) . . . . ?
C58 O15 C61 C62 80.7(3) . . . . ?
C63 O16 C62 C61 -70.9(3) . . . . ?
O15 C61 C62 O16 83.2(3) . . . . ?
C62 O16 C63 C64 -75.6(3) . . . . ?
C65 O17 C64 C63 153.3(2) . . . . ?
O16 C63 C64 O17 -65.2(3) . . . . ?
C64 O17 C65 C66 -87.5(3) . . . . ?
C34 O18 C66 C65 75.6(3) . . . . ?
O17 C65 C66 O18 73.1(3) . . . . ?
C78 O19 C67 C68 -179.3(2) . . . . ?
K1 O19 C67 C68 -56.2(3) . . . . ?
C69 O20 C68 C67 177.1(3) . . . . ?
K1 O20 C68 C67 -42.6(3) . . . . ?
O19 C67 C68 O20 65.4(3) . . . . ?
C68 O20 C69 C70 -179.5(3) . . . . ?
K1 O20 C69 C70 39.4(3) . . . . ?
C71 O21 C70 C69 -174.8(2) . . . . ?
K1 O21 C70 C69 58.4(3) . . . . ?
O20 C69 C70 O21 -65.2(3) . . . . ?
C70 O21 C71 C72 176.6(3) . . . . ?
K1 O21 C71 C72 -57.0(3) . . . . ?
C73 O22 C72 C71 -178.5(3) . . . . ?
K1 O22 C72 C71 -39.9(3) . . . . ?
O21 C71 C72 O22 64.4(3) . . . . ?
C72 O22 C73 C74 174.7(3) . . . . ?
K1 O22 C73 C74 36.2(4) . . . . ?
C75 O23 C74 C73 -174.7(3) . . . . ?
K1 O23 C74 C73 60.4(4) . . . . ?
O22 C73 C74 O23 -64.9(5) . . . . ?
C74 O23 C75 C76 -178.3(3) . . . . ?
K1 O23 C75 C76 -53.8(3) . . . . ?
C77 O24 C76 C75 171.8(3) . . . . ?
K1 O24 C76 C75 -43.4(3) . . . . ?
O23 C75 C76 O24 66.0(4) . . . . ?
C76 O24 C77 C78 173.3(2) . . . . ?
K1 O24 C77 C78 30.9(3) . . . . ?
C67 O19 C78 C77 -173.6(2) . . . . ?
K1 O19 C78 C77 61.6(2) . . . . ?
O24 C77 C78 O19 -62.0(3) . . . . ?
C90 O25 C79 C80 -178.1(3) . . . . ?
K2 O25 C79 C80 -43.2(3) . . . . ?
C81 O26 C80 C79 173.9(3) . . . . ?
K2 O26 C80 C79 -56.8(3) . . . . ?
O25 C79 C80 O26 67.3(3) . . . . ?
C80 O26 C81 C82 80.9(3) . . . . ?
K2 O26 C81 C82 -48.0(3) . . . . ?
C83 O27 C82 C81 165.3(3) . . . . ?
K2 O27 C82 C81 -43.4(3) . . . . ?
O26 C81 C82 O27 61.0(4) . . . . ?
C82 O27 C83 C84 170.4(3) . . . . ?
K2 O27 C83 C84 19.4(4) . . . . ?
C85 O28 C84 C83 -178.4(3) . . . . ?
K2 O28 C84 C83 71.5(3) . . . . ?
O27 C83 C84 O28 -65.0(4) . . . . ?
C84 O28 C85 C86 -177.1(3) . . . . ?
K2 O28 C85 C86 -68.2(3) . . . . ?
C87 O29 C86 C85 168.1(3) . . . . ?
K2 O29 C86 C85 -22.7(3) . . . . ?
O28 C85 C86 O29 63.3(3) . . . . ?
C86 O29 C87 C88 -158.4(3) . . . . ?
K2 O29 C87 C88 32.2(3) . . . . ?
C89 O30 C88 C87 -80.0(4) . . . . ?
K2 O30 C88 C87 55.3(3) . . . . ?
O29 C87 C88 O30 -57.6(4) . . . . ?
C88 O30 C89 C90 -179.7(3) . . . . ?
K2 O30 C89 C90 47.5(3) . . . . ?
C79 O25 C90 C89 -173.6(3) . . . . ?
K2 O25 C90 C89 49.9(3) . . . . ?
O30 C89 C90 O25 -64.8(4) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C64 H64A O18 0.99 2.52 3.206(3) 125.9 .
C63 H63B O15 0.99 2.43 3.153(3) 129.8 .
N12 H12 O3 0.88 2.03 2.903(3) 169.1 .
N11 H11 O2 0.88 2.04 2.903(3) 167.9 .
N10 H10 O2 0.88 2.13 2.993(3) 166.8 .
N9 H9 O4 0.88 2.10 2.968(3) 168.8 .
N8 H8 O4 0.88 2.13 2.917(3) 148.2 .
N7 H7 O3 0.88 2.16 2.911(3) 142.7 .
N6 H6 O1 0.88 2.11 2.922(3) 153.8 .
N5 H5 O1 0.88 2.21 3.029(3) 155.6 .
N4 H4 O4 0.88 2.26 3.054(3) 150.1 .
N3 H3 O2 0.88 2.17 2.960(3) 149.5 .
N2 H2 O1 0.88 2.21 3.036(3) 157.3 .
N1 H1 O1 0.88 2.11 2.936(3) 155.1 .

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.37
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         1.321
_refine_diff_density_min         -0.674
_refine_diff_density_rms         0.065
####################################################################### 
# 
# 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_05
_database_code_depnum_ccdc_archive 'CCDC 1456035'
_audit_update_record             
;
2016-02-26 deposited with the CCDC.
2016-04-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C97 H132 K2 N13 O35 S'
_chemical_formula_weight         2150.42

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'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P21/c

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

_cell_length_a                   18.0761(18)
_cell_length_b                   21.110(2)
_cell_length_c                   32.803(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 122.130(4)
_cell_angle_gamma                90.00
_cell_volume                     10600.1(18)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.347
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4556
_exptl_absorpt_coefficient_mu    0.197
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.9524
_exptl_absorpt_correction_T_max  0.9617
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX II area detector'
_diffrn_measurement_method       'ω scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            68853
_diffrn_reflns_av_R_equivalents  0.1498
_diffrn_reflns_av_sigmaI/netI    0.1819
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_theta_min         1.48
_diffrn_reflns_theta_max         25.15
_reflns_number_total             18839
_reflns_number_gt                5514
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART APEX II'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL

_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)+(0.0200P)²+70.0200P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    CONSTR
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         18839
_refine_ls_number_parameters     1333
_refine_ls_number_restraints     1408
_refine_ls_R_factor_all          0.3711
_refine_ls_R_factor_gt           0.1846
_refine_ls_wR_factor_ref         0.3769
_refine_ls_wR_factor_gt          0.3121
_refine_ls_goodness_of_fit_ref   1.157
_refine_ls_restrained_S_all      1.211
_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 0.0929(9) 0.3707(8) 0.4953(6) 0.098(3) Uani 1 1 d U . .
C2 C 0.1128(9) 0.4606(7) 0.4536(5) 0.088(3) Uani 1 1 d U . .
C3 C 0.0631(9) 0.5075(7) 0.4554(6) 0.110(4) Uani 1 1 d U . .
H3 H 0.0203 0.4985 0.4630 0.132 Uiso 1 1 calc R . .
C4 C 0.0771(11) 0.5700(8) 0.4455(6) 0.126(4) Uani 1 1 d U . .
H4 H 0.0373 0.6022 0.4418 0.151 Uiso 1 1 calc R . .
C5 C 0.1435(10) 0.5852(8) 0.4413(6) 0.114(4) Uani 1 1 d U . .
H5 H 0.1550 0.6282 0.4381 0.136 Uiso 1 1 calc R . .
C6 C 0.1955(10) 0.5382(7) 0.4417(5) 0.095(3) Uani 1 1 d U . .
H6 H 0.2410 0.5484 0.4365 0.114 Uiso 1 1 calc R . .
C7 C 0.1830(9) 0.4764(6) 0.4495(5) 0.079(3) Uani 1 1 d U . .
C8 C 0.3219(9) 0.4303(6) 0.4618(4) 0.067(3) Uani 1 1 d U . .
C9 C 0.4281(9) 0.3560(6) 0.4608(4) 0.069(2) Uani 1 1 d U . .
C10 C 0.4919(8) 0.3991(6) 0.4695(4) 0.073(3) Uani 1 1 d U . .
H10 H 0.4869 0.4424 0.4755 0.088 Uiso 1 1 calc R . .
C11 C 0.5620(9) 0.3778(6) 0.4692(4) 0.080(3) Uani 1 1 d U . .
H11 H 0.6052 0.4078 0.4742 0.096 Uiso 1 1 calc R . .
C12 C 0.5751(10) 0.3166(7) 0.4622(5) 0.087(3) Uani 1 1 d U . .
C13 C 0.5136(9) 0.2727(6) 0.4543(4) 0.079(3) Uani 1 1 d U . .
H13 H 0.5207 0.2294 0.4493 0.095 Uiso 1 1 calc R . .
C14 C 0.4395(8) 0.2936(6) 0.4538(4) 0.072(3) Uani 1 1 d U . .
H14 H 0.3959 0.2637 0.4485 0.087 Uiso 1 1 calc R . .
C15 C 0.6654(12) 0.2358(8) 0.4553(7) 0.141(4) Uani 1 1 d U . .
H15A H 0.6221 0.2247 0.4213 0.169 Uiso 1 1 calc R . .
H15B H 0.6567 0.2070 0.4762 0.169 Uiso 1 1 calc R . .
C16 C 0.7545(14) 0.2279(9) 0.4650(9) 0.167(4) Uani 1 1 d U . .
H16B H 0.7978 0.2463 0.4968 0.200 Uiso 1 1 calc R . .
H16A H 0.7679 0.1824 0.4653 0.200 Uiso 1 1 calc R . .
C17 C 0.7480(16) 0.2303(11) 0.3778(10) 0.206(5) Uani 1 1 d U . .
H17B H 0.7070 0.1941 0.3644 0.247 Uiso 1 1 calc R . .
H17A H 0.7346 0.2621 0.3526 0.247 Uiso 1 1 calc R . .
C18 C 0.8502(16) 0.2095(11) 0.4091(10) 0.192(5) Uani 1 1 d U . .
H18A H 0.8796 0.2148 0.3910 0.230 Uiso 1 1 calc R . .
H18B H 0.8834 0.2320 0.4403 0.230 Uiso 1 1 calc R . .
C19 C 0.9254(15) 0.1123(11) 0.4525(9) 0.191(5) Uani 1 1 d U . .
H19A H 0.9711 0.1178 0.4448 0.230 Uiso 1 1 calc R . .
H19B H 0.9481 0.1265 0.4859 0.230 Uiso 1 1 calc R . .
C20 C 0.8928(14) 0.0478(10) 0.4444(9) 0.176(4) Uani 1 1 d U . .
H20A H 0.9381 0.0164 0.4502 0.211 Uiso 1 1 calc R . .
H20B H 0.8404 0.0419 0.4118 0.211 Uiso 1 1 calc R . .
C21 C 0.8461(13) -0.0150(9) 0.4924(8) 0.157(4) Uani 1 1 d DU . .
H21B H 0.7982 -0.0320 0.4613 0.188 Uiso 1 1 calc R . .
H21A H 0.8964 -0.0441 0.5040 0.188 Uiso 1 1 calc R . .
C22 C 0.8191(12) -0.0180(9) 0.5249(7) 0.143(4) Uani 1 1 d U . .
H22A H 0.8619 0.0038 0.5552 0.172 Uiso 1 1 calc R . .
H22B H 0.8147 -0.0627 0.5324 0.172 Uiso 1 1 calc R . .
C23 C 0.7158(10) 0.0273(8) 0.5389(6) 0.112(4) Uani 1 1 d U . .
H23B H 0.7609 0.0567 0.5626 0.134 Uiso 1 1 calc R . .
H23A H 0.7174 -0.0121 0.5557 0.134 Uiso 1 1 calc R . .
C24 C 0.6272(9) 0.0572(7) 0.5149(5) 0.096(3) Uani 1 1 d U . .
H24B H 0.6239 0.0945 0.4957 0.115 Uiso 1 1 calc R . .
H24A H 0.5814 0.0265 0.4934 0.115 Uiso 1 1 calc R . .
C25 C 0.5373(9) 0.0993(6) 0.5433(5) 0.087(3) Uani 1 1 d U . .
C26 C 0.4688(8) 0.1092(5) 0.4983(4) 0.068(3) Uani 1 1 d U . .
H26 H 0.4732 0.0997 0.4713 0.082 Uiso 1 1 calc R . .
C27 C 0.3949(9) 0.1322(6) 0.4918(5) 0.078(3) Uani 1 1 d U . .
H27 H 0.3470 0.1391 0.4599 0.093 Uiso 1 1 calc R . .
C28 C 0.3850(9) 0.1466(7) 0.5300(5) 0.087(3) Uani 1 1 d U . .
C29 C 0.4562(9) 0.1365(6) 0.5768(5) 0.097(3) Uani 1 1 d U . .
H29 H 0.4518 0.1469 0.6036 0.117 Uiso 1 1 calc R . .
C30 C 0.5314(10) 0.1119(7) 0.5838(5) 0.102(3) Uani 1 1 d U . .
H30 H 0.5794 0.1034 0.6154 0.122 Uiso 1 1 calc R . .
C31 C 0.2695(11) 0.1717(8) 0.5478(6) 0.101(3) Uani 1 1 d U . .
C32 C 0.1367(12) 0.2115(9) 0.5437(6) 0.126(3) Uani 1 1 d U . .
C33 C 0.1376(12) 0.1691(10) 0.5789(7) 0.146(4) Uani 1 1 d U . .
H33 H 0.1713 0.1313 0.5884 0.175 Uiso 1 1 calc R . .
C34 C 0.0878(14) 0.1853(11) 0.5984(8) 0.158(4) Uani 1 1 d U . .
H34 H 0.0868 0.1603 0.6222 0.190 Uiso 1 1 calc R . .
C35 C 0.0414(14) 0.2386(11) 0.5812(8) 0.168(4) Uani 1 1 d U . .
H35 H 0.0147 0.2525 0.5979 0.201 Uiso 1 1 calc R . .
C36 C 0.0236(13) 0.2818(9) 0.5387(7) 0.150(4) Uani 1 1 d U . .
H36 H -0.0205 0.3134 0.5242 0.180 Uiso 1 1 calc R . .
C37 C 0.0827(12) 0.2667(9) 0.5255(7) 0.128(3) Uani 1 1 d U . .
C38 C -0.1010(11) 0.3060(7) 0.8044(6) 0.093(3) Uani 1 1 d U . .
C39 C -0.1290(11) 0.1979(7) 0.7742(5) 0.094(3) Uani 1 1 d U . .
C40 C -0.2178(11) 0.1884(7) 0.7536(5) 0.112(4) Uani 1 1 d U . .
H40 H -0.2484 0.2123 0.7646 0.134 Uiso 1 1 calc R . .
C41 C -0.2627(11) 0.1441(8) 0.7168(5) 0.123(4) Uani 1 1 d U . .
H41 H -0.3236 0.1374 0.7026 0.148 Uiso 1 1 calc R . .
C42 C -0.2135(11) 0.1080(7) 0.7007(5) 0.111(4) Uani 1 1 d U . .
H42 H -0.2424 0.0787 0.6749 0.134 Uiso 1 1 calc R . .
C43 C -0.1278(10) 0.1171(6) 0.7228(5) 0.100(4) Uani 1 1 d U . .
H43 H -0.0952 0.0922 0.7136 0.120 Uiso 1 1 calc R . .
C44 C -0.0845(11) 0.1622(7) 0.7591(5) 0.093(3) Uani 1 1 d U . .
C45 C 0.0575(11) 0.1632(7) 0.7624(6) 0.105(3) Uani 1 1 d U . .
C46 C 0.2132(12) 0.1733(7) 0.7885(6) 0.113(3) Uani 1 1 d U . .
C47 C 0.2940(12) 0.1750(7) 0.8296(6) 0.123(4) Uani 1 1 d U . .
H47 H 0.2987 0.1835 0.8593 0.148 Uiso 1 1 calc R . .
C48 C 0.3701(12) 0.1645(8) 0.8292(7) 0.128(4) Uani 1 1 d U . .
H48 H 0.4261 0.1638 0.8581 0.153 Uiso 1 1 calc R . .
C49 C 0.3605(14) 0.1552(9) 0.7858(8) 0.134(4) Uani 1 1 d U . .
C50 C 0.2821(12) 0.1516(8) 0.7437(6) 0.125(4) Uani 1 1 d U . .
H50 H 0.2782 0.1410 0.7145 0.150 Uiso 1 1 calc R . .
C51 C 0.2076(12) 0.1640(7) 0.7449(6) 0.116(4) Uani 1 1 d U . .
H51 H 0.1523 0.1662 0.7157 0.139 Uiso 1 1 calc R . .
C52 C 0.5127(13) 0.1483(11) 0.8207(8) 0.185(5) Uani 1 1 d U . .
H52B H 0.5215 0.1221 0.8479 0.222 Uiso 1 1 calc R . .
H52A H 0.5319 0.1924 0.8315 0.222 Uiso 1 1 calc R . .
C53 C 0.565(2) 0.1131(15) 0.7894(13) 0.301(8) Uani 1 1 d DU . .
H53B H 0.6174 0.0874 0.8104 0.361 Uiso 1 1 calc R . .
H53A H 0.5235 0.0906 0.7591 0.361 Uiso 1 1 calc R . .
C54 C 0.548(2) 0.178(2) 0.7288(12) 0.330(8) Uani 1 1 d DU . .
H54B H 0.5792 0.1440 0.7232 0.395 Uiso 1 1 calc R . .
H54A H 0.4854 0.1678 0.7114 0.395 Uiso 1 1 calc R . .
C55 C 0.561(2) 0.239(2) 0.7111(14) 0.313(8) Uani 1 1 d U . .
H55B H 0.5087 0.2453 0.6786 0.376 Uiso 1 1 calc R . .
H55A H 0.6104 0.2322 0.7064 0.376 Uiso 1 1 calc R . .
C56 C 0.628(2) 0.3438(16) 0.7212(13) 0.306(8) Uani 1 1 d DU . .
H56A H 0.6143 0.3350 0.6883 0.367 Uiso 1 1 calc R . .
H56B H 0.6917 0.3435 0.7446 0.367 Uiso 1 1 calc RD . .
C57 C 0.581(2) 0.4053(16) 0.7246(13) 0.315(7) Uani 1 1 d DU . .
H57A H 0.5668 0.4381 0.7000 0.378 Uiso 1 1 calc R . .
H57B H 0.5314 0.3973 0.7290 0.378 Uiso 1 1 calc R . .
O15 O 0.6497(16) 0.4105(13) 0.7605(10) 0.337(7) Uani 1 1 d DU . .
C59 C 0.661(2) 0.4793(16) 0.7828(12) 0.315(7) Uani 1 1 d DU . .
H59B H 0.6809 0.5223 0.7810 0.379 Uiso 1 1 calc R . .
H59A H 0.7046 0.4461 0.7893 0.379 Uiso 1 1 calc R . .
C60 C 0.6181(19) 0.4825(15) 0.8535(10) 0.258(6) Uani 1 1 d DU . .
H60B H 0.6009 0.5277 0.8498 0.309 Uiso 1 1 calc R . .
H60A H 0.6824 0.4832 0.8758 0.309 Uiso 1 1 calc R . .
C61 C 0.5904(17) 0.4610(11) 0.8882(9) 0.241(6) Uani 1 1 d DU . .
H61A H 0.6426 0.4569 0.9212 0.289 Uiso 1 1 calc R . .
H61B H 0.5510 0.4929 0.8889 0.289 Uiso 1 1 calc R . .
C62 C 0.4626(16) 0.3999(13) 0.8699(7) 0.158(4) Uani 1 1 d U . .
C63 C 0.4201(13) 0.3442(10) 0.8591(5) 0.138(4) Uani 1 1 d U . .
H63 H 0.4444 0.3075 0.8540 0.165 Uiso 1 1 calc R . .
C64 C 0.3421(12) 0.3411(9) 0.8556(5) 0.124(4) Uani 1 1 d U . .
H64 H 0.3118 0.3018 0.8471 0.149 Uiso 1 1 calc R . .
C65 C 0.3046(12) 0.3926(9) 0.8638(5) 0.115(3) Uani 1 1 d U . .
C66 C 0.3492(12) 0.4496(8) 0.8751(5) 0.129(4) Uani 1 1 d U . .
H66 H 0.3265 0.4868 0.8810 0.155 Uiso 1 1 calc R . .
C67 C 0.4295(14) 0.4506(10) 0.8777(6) 0.142(4) Uani 1 1 d U . .
H67 H 0.4610 0.4893 0.8853 0.170 Uiso 1 1 calc R . .
C68 C 0.1654(12) 0.4302(8) 0.8504(5) 0.108(3) Uani 1 1 d U . .
C69 C 0.0219(12) 0.4441(7) 0.8464(5) 0.105(3) Uani 1 1 d U . .
C70 C 0.0196(13) 0.5113(7) 0.8458(5) 0.124(4) Uani 1 1 d U . .
H70 H 0.0675 0.5354 0.8499 0.149 Uiso 1 1 calc R . .
C71 C -0.0524(13) 0.5400(8) 0.8393(6) 0.130(5) Uani 1 1 d U . .
H71 H -0.0527 0.5849 0.8408 0.156 Uiso 1 1 calc R . .
C72 C -0.1253(13) 0.5080(7) 0.8306(6) 0.133(4) Uani 1 1 d U . .
H72 H -0.1766 0.5296 0.8240 0.160 Uiso 1 1 calc R . .
C73 C -0.1206(12) 0.4424(7) 0.8318(5) 0.118(4) Uani 1 1 d U . .
H73 H -0.1693 0.4186 0.8271 0.141 Uiso 1 1 calc R . .
C74 C -0.0486(12) 0.4109(7) 0.8396(5) 0.102(3) Uani 1 1 d U . .
C75 C 0.1642(14) 0.5915(9) 0.6268(7) 0.154(4) Uani 1 1 d U . .
H75B H 0.2186 0.5986 0.6585 0.185 Uiso 1 1 calc R . .
H75A H 0.1225 0.6253 0.6223 0.185 Uiso 1 1 calc R . .
C76 C 0.1845(14) 0.5981(9) 0.5887(7) 0.150(4) Uani 1 1 d U . .
H76A H 0.1333 0.5867 0.5568 0.180 Uiso 1 1 calc R . .
H76B H 0.2023 0.6420 0.5874 0.180 Uiso 1 1 calc R . .
C77 C 0.2909(14) 0.5536(8) 0.5752(7) 0.146(4) Uani 1 1 d U . .
H77B H 0.3176 0.5956 0.5778 0.175 Uiso 1 1 calc R . .
H77A H 0.2427 0.5479 0.5413 0.175 Uiso 1 1 calc R . .
N13 N 0.3574(11) 0.5041(7) 0.5875(6) 0.154(4) Uani 1 1 d U . .
H13A H 0.3794 0.5078 0.5679 0.185 Uiso 1 1 calc R . .
H13B H 0.4028 0.5086 0.6189 0.185 Uiso 1 1 calc R . .
C79 C 0.3662(12) 0.3968(9) 0.5854(7) 0.143(4) Uani 1 1 d U . .
H79B H 0.4168 0.3960 0.6190 0.171 Uiso 1 1 calc R . .
H79A H 0.3890 0.4042 0.5642 0.171 Uiso 1 1 calc R . .
C80 C 0.3248(12) 0.3352(8) 0.5741(7) 0.138(4) Uani 1 1 d U . .
H80B H 0.2766 0.3339 0.5399 0.165 Uiso 1 1 calc R . .
H80A H 0.3678 0.3021 0.5793 0.165 Uiso 1 1 calc R . .
C81 C 0.3465(13) 0.2945(9) 0.6465(7) 0.149(4) Uani 1 1 d U . .
H81B H 0.3977 0.3223 0.6661 0.179 Uiso 1 1 calc R . .
H81A H 0.3678 0.2548 0.6402 0.179 Uiso 1 1 calc R . .
C82 C 0.3068(14) 0.2795(9) 0.6745(7) 0.153(4) Uani 1 1 d U . .
H82B H 0.2507 0.2569 0.6541 0.184 Uiso 1 1 calc R . .
H82A H 0.3463 0.2522 0.7023 0.184 Uiso 1 1 calc R . .
C83 C 0.2649(15) 0.3332(10) 0.7209(7) 0.163(4) Uani 1 1 d U . .
H83B H 0.3073 0.3080 0.7494 0.196 Uiso 1 1 calc R . .
H83A H 0.2080 0.3109 0.7049 0.196 Uiso 1 1 calc R . .
C84 C 0.2550(15) 0.3974(9) 0.7368(6) 0.166(4) Uani 1 1 d U . .
H84B H 0.3110 0.4206 0.7512 0.199 Uiso 1 1 calc R . .
H84A H 0.2401 0.3929 0.7616 0.199 Uiso 1 1 calc R . .
C85 C 0.1853(15) 0.4966(9) 0.7098(7) 0.162(4) Uani 1 1 d U . .
H85A H 0.2418 0.5175 0.7205 0.194 Uiso 1 1 calc R . .
H85B H 0.1751 0.4974 0.7366 0.194 Uiso 1 1 calc R . .
C86 C 0.1126(15) 0.5286(9) 0.6664(7) 0.156(4) Uani 1 1 d U . .
H86B H 0.0586 0.5034 0.6539 0.187 Uiso 1 1 calc R . .
H86A H 0.1024 0.5708 0.6757 0.187 Uiso 1 1 calc R . .
C87 C -0.4206(16) 0.3438(14) 0.5920(9) 0.215(5) Uani 1 1 d U . .
H87B H -0.4799 0.3475 0.5865 0.258 Uiso 1 1 calc R . .
H87A H -0.4246 0.3614 0.5629 0.258 Uiso 1 1 calc R . .
C88 C -0.4060(17) 0.2814(13) 0.5917(10) 0.218(6) Uani 1 1 d U . .
H88B H -0.4298 0.2597 0.6091 0.261 Uiso 1 1 calc R . .
H88A H -0.4405 0.2668 0.5579 0.261 Uiso 1 1 calc R . .
C89 C -0.3784(14) 0.4509(12) 0.6197(8) 0.178(5) Uani 1 1 d U . .
H89B H -0.4318 0.4654 0.6182 0.214 Uiso 1 1 calc R . .
H89A H -0.3870 0.4578 0.5876 0.214 Uiso 1 1 calc R . .
C90 C -0.3030(16) 0.4889(11) 0.6558(8) 0.174(5) Uani 1 1 d U . .
H90A H -0.3127 0.5333 0.6444 0.209 Uiso 1 1 calc R . .
H90B H -0.3028 0.4884 0.6861 0.209 Uiso 1 1 calc R . .
C91 C -0.1378(16) 0.4973(10) 0.6927(8) 0.174(5) Uani 1 1 d U . .
H91A H -0.1453 0.5363 0.6741 0.209 Uiso 1 1 calc R . .
H91B H -0.1348 0.5124 0.7221 0.209 Uiso 1 1 calc R . .
C92 C -0.0537(15) 0.4830(10) 0.7099(8) 0.174(5) Uani 1 1 d U . .
H92A H -0.0142 0.5083 0.7390 0.208 Uiso 1 1 calc R . .
H92B H -0.0388 0.4906 0.6853 0.208 Uiso 1 1 calc R . .
C93 C 0.0204(14) 0.3979(10) 0.7264(8) 0.159(4) Uani 1 1 d U . .
H93B H 0.0687 0.4239 0.7517 0.191 Uiso 1 1 calc R . .
H93A H 0.0176 0.4048 0.6958 0.191 Uiso 1 1 calc R . .
C94 C 0.0354(14) 0.3331(10) 0.7393(8) 0.155(4) Uani 1 1 d U . .
H94B H 0.0052 0.3203 0.7558 0.186 Uiso 1 1 calc R . .
H94A H 0.0987 0.3247 0.7609 0.186 Uiso 1 1 calc R . .
C95 C -0.0145(15) 0.2853(11) 0.6752(8) 0.170(4) Uani 1 1 d U . .
H95A H 0.0479 0.2731 0.6942 0.204 Uiso 1 1 calc R . .
H95B H -0.0227 0.3236 0.6558 0.204 Uiso 1 1 calc R . .
C96 C -0.0756(16) 0.2296(12) 0.6446(8) 0.176(5) Uani 1 1 d U . .
H96A H -0.0640 0.2167 0.6195 0.212 Uiso 1 1 calc R . .
H96B H -0.0664 0.1926 0.6653 0.212 Uiso 1 1 calc R . .
C97 C -0.2280(19) 0.2325(12) 0.6060(9) 0.192(5) Uani 1 1 d U . .
H97B H -0.2267 0.2202 0.6355 0.231 Uiso 1 1 calc R . .
H97A H -0.2217 0.1917 0.5933 0.231 Uiso 1 1 calc R . .
C98 C -0.3207(18) 0.2376(13) 0.5751(9) 0.212(6) Uani 1 1 d U . .
H98A H -0.3389 0.2664 0.5475 0.255 Uiso 1 1 calc R . .
H98B H -0.3498 0.1960 0.5637 0.255 Uiso 1 1 calc R . .
K1 K 0.2115(3) 0.43029(17) 0.61772(13) 0.1159(12) Uani 1 1 d U . .
K2 K -0.1968(3) 0.3442(2) 0.68034(12) 0.1255(13) Uani 1 1 d U . .
N8 N -0.0872(7) 0.2427(5) 0.8118(4) 0.089(3) Uani 1 1 d U . .
H8 H -0.0506 0.2290 0.8412 0.107 Uiso 1 1 calc R . .
N4 N 0.3504(6) 0.3704(4) 0.4586(3) 0.071(2) Uani 1 1 d U . .
H4A H 0.3162 0.3383 0.4549 0.085 Uiso 1 1 calc R . .
N11 N 0.2256(9) 0.3846(6) 0.8624(4) 0.103(3) Uani 1 1 d U . .
H11A H 0.2151 0.3471 0.8698 0.123 Uiso 1 1 calc R . .
N5 N 0.3038(7) 0.1709(6) 0.5195(4) 0.097(3) Uani 1 1 d U . .
H5A H 0.2708 0.1879 0.4908 0.116 Uiso 1 1 calc R . .
N12 N 0.0959(9) 0.4094(5) 0.8540(4) 0.098(3) Uani 1 1 d U . .
H12 H 0.0979 0.3693 0.8620 0.118 Uiso 1 1 calc R . .
N2 N 0.0949(6) 0.3950(5) 0.4575(4) 0.083(2) Uani 1 1 d U . .
H2 H 0.0848 0.3691 0.4340 0.100 Uiso 1 1 calc R . .
N3 N 0.2358(7) 0.4269(5) 0.4490(3) 0.075(2) Uani 1 1 d U . .
H3A H 0.2106 0.3896 0.4393 0.089 Uiso 1 1 calc R . .
N9 N 0.0034(9) 0.1732(5) 0.7805(4) 0.099(3) Uani 1 1 d U . .
H9 H 0.0297 0.1888 0.8099 0.119 Uiso 1 1 calc R . .
N1 N 0.0839(7) 0.3055(6) 0.4915(5) 0.106(3) Uani 1 1 d U . .
H1 H 0.0787 0.2873 0.4660 0.127 Uiso 1 1 calc R . .
N6 N 0.1868(8) 0.1978(6) 0.5242(4) 0.114(3) Uani 1 1 d U . .
H6A H 0.1633 0.2068 0.4935 0.136 Uiso 1 1 calc R . .
N10 N 0.1407(9) 0.1840(5) 0.7924(4) 0.112(3) Uani 1 1 d U . .
H10A H 0.1501 0.2068 0.8172 0.135 Uiso 1 1 calc R . .
N7 N -0.0459(8) 0.3428(4) 0.8419(4) 0.093(3) Uani 1 1 d U . .
H7 H -0.0066 0.3245 0.8691 0.111 Uiso 1 1 calc R . .
O1 O 0.0918(6) 0.3994(5) 0.5264(4) 0.103(2) Uani 1 1 d U . .
O2 O 0.3622(6) 0.4763(4) 0.4719(3) 0.087(3) Uani 1 1 d U . .
O3 O 0.6521(7) 0.3008(5) 0.4643(4) 0.111(3) Uani 1 1 d U . .
O4 O 0.7583(10) 0.2606(7) 0.4270(6) 0.183(4) Uani 1 1 d U . .
O5 O 0.8362(11) 0.1477(8) 0.4144(7) 0.196(4) Uani 1 1 d U . .
O6 O 0.8715(8) 0.0462(7) 0.4829(5) 0.157(4) Uani 1 1 d DU . .
O7 O 0.7297(7) 0.0144(5) 0.5019(4) 0.123(3) Uani 1 1 d U . .
O8 O 0.6171(6) 0.0760(4) 0.5550(3) 0.107(3) Uani 1 1 d U . .
O9 O 0.3070(7) 0.1529(4) 0.5887(3) 0.097(3) Uani 1 1 d U . .
O10 O -0.1627(6) 0.3272(4) 0.7656(4) 0.105(2) Uani 1 1 d U . .
O11 O 0.0307(6) 0.1397(4) 0.7229(4) 0.112(3) Uani 1 1 d U . .
O12 O 0.4276(9) 0.1448(6) 0.7806(5) 0.156(4) Uani 1 1 d U . .
O13 O 0.5844(16) 0.1845(13) 0.7823(10) 0.323(7) Uani 1 1 d DU . .
O14 O 0.5785(16) 0.3024(15) 0.7359(9) 0.319(7) Uani 1 1 d DU . .
C58 C 0.589(2) 0.4671(16) 0.7536(11) 0.326(7) Uani 1 1 d DU . .
O16 O 0.6136(16) 0.4735(12) 0.8129(9) 0.298(6) Uani 1 1 d DU . .
O17 O 0.5444(10) 0.3984(8) 0.8719(5) 0.188(4) Uani 1 1 d DU . .
O18 O 0.1701(7) 0.4831(5) 0.8385(4) 0.135(4) Uani 1 1 d U . .
O19 O 0.0925(6) 0.3129(5) 0.3869(3) 0.109(3) Uani 1 1 d U . .
O20 O 0.1130(7) 0.2114(5) 0.4202(3) 0.128(4) Uani 1 1 d U . .
O21 O 0.1607(9) 0.2364(5) 0.3698(4) 0.155(4) Uani 1 1 d U . .
O22 O 0.2280(6) 0.2761(5) 0.4496(4) 0.127(4) Uani 1 1 d U . .
O23 O 0.2576(9) 0.5532(5) 0.6033(5) 0.147(3) Uani 1 1 d U . .
O24 O 0.3174(8) 0.4438(6) 0.5808(5) 0.135(3) Uani 1 1 d U . .
O25 O 0.2917(8) 0.3234(6) 0.6042(5) 0.138(3) Uani 1 1 d U . .
O26 O 0.2929(9) 0.3377(7) 0.6903(4) 0.162(3) Uani 1 1 d U . .
O27 O 0.1844(10) 0.4343(6) 0.6948(4) 0.160(3) Uani 1 1 d U . .
O28 O 0.1310(9) 0.5364(6) 0.6280(4) 0.150(3) Uani 1 1 d U . .
O29 O -0.3666(9) 0.3870(8) 0.6303(5) 0.175(4) Uani 1 1 d U . .
O30 O -0.2225(11) 0.4711(7) 0.6664(5) 0.175(4) Uani 1 1 d U . .
O31 O -0.0474(9) 0.4133(7) 0.7220(5) 0.154(3) Uani 1 1 d U . .
O32 O -0.0464(9) 0.2904(7) 0.6996(5) 0.164(3) Uani 1 1 d U . .
O33 O -0.1498(14) 0.2495(8) 0.6264(6) 0.186(4) Uani 1 1 d U . .
O34 O -0.3316(11) 0.2631(8) 0.6088(6) 0.203(4) Uani 1 1 d U . .
O35 O 0.3305(11) 0.4724(7) 0.6772(5) 0.202(4) Uani 1 1 d U . .
S S 0.1497(3) 0.25922(18) 0.40653(14) 0.0859(11) Uani 1 1 d U . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 O1 1.195(15) . ?
C1 N2 1.361(18) . ?
C1 N1 1.385(17) . ?
C2 C3 1.359(16) . ?
C2 C7 1.385(17) . ?
C2 N2 1.443(16) . ?
C3 C4 1.41(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.32(2) . ?
C4 H4 0.9500 . ?
C5 C6 1.361(17) . ?
C5 H5 0.9500 . ?
C6 C7 1.372(17) . ?
C6 H6 0.9500 . ?
C7 N3 1.421(14) . ?
C8 O2 1.154(14) . ?
C8 N3 1.381(15) . ?
C8 N4 1.389(14) . ?
C9 C14 1.372(15) . ?
C9 C10 1.374(16) . ?
C9 N4 1.402(14) . ?
C10 C11 1.350(15) . ?
C10 H10 0.9500 . ?
C11 C12 1.353(16) . ?
C11 H11 0.9500 . ?
C12 C13 1.362(17) . ?
C12 O3 1.398(15) . ?
C13 C14 1.402(15) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C15 O3 1.449(16) . ?
C15 C16 1.48(2) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 O4 1.46(2) . ?
C16 H16B 0.9900 . ?
C16 H16A 0.9900 . ?
C17 C18 1.63(3) . ?
C17 O4 1.65(2) . ?
C17 H17B 0.9900 . ?
C17 H17A 0.9900 . ?
C18 O5 1.36(2) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.45(2) . ?
C19 O5 1.60(2) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 O6 1.51(2) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.39(2) . ?
C21 O6 1.458(15) . ?
C21 H21B 0.9900 . ?
C21 H21A 0.9900 . ?
C22 O7 1.533(17) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 O7 1.392(16) . ?
C23 C24 1.496(17) . ?
C23 H23B 0.9900 . ?
C23 H23A 0.9900 . ?
C24 O8 1.479(15) . ?
C24 H24B 0.9900 . ?
C24 H24A 0.9900 . ?
C25 C26 1.346(16) . ?
C25 O8 1.371(14) . ?
C25 C30 1.414(17) . ?
C26 C27 1.328(15) . ?
C26 H26 0.9500 . ?
C27 C28 1.389(16) . ?
C27 H27 0.9500 . ?
C28 C29 1.399(17) . ?
C28 N5 1.415(15) . ?
C29 C30 1.356(17) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 O9 1.204(15) . ?
C31 N5 1.362(15) . ?
C31 N6 1.381(17) . ?
C32 N6 1.389(17) . ?
C32 C37 1.43(2) . ?
C32 C33 1.46(2) . ?
C33 C34 1.40(2) . ?
C33 H33 0.9500 . ?
C34 C35 1.34(3) . ?
C34 H34 0.9500 . ?
C35 C36 1.55(3) . ?
C35 H35 0.9500 . ?
C36 C37 1.39(2) . ?
C36 H36 0.9500 . ?
C37 N1 1.39(2) . ?
C38 O10 1.247(15) . ?
C38 N7 1.345(16) . ?
C38 N8 1.357(15) . ?
C39 C44 1.374(19) . ?
C39 C40 1.386(19) . ?
C39 N8 1.411(15) . ?
C40 C41 1.394(18) . ?
C40 H40 0.9500 . ?
C41 C42 1.47(2) . ?
C41 H41 0.9500 . ?
C42 C43 1.330(19) . ?
C42 H42 0.9500 . ?
C43 C44 1.395(17) . ?
C43 H43 0.9500 . ?
C44 N9 1.373(17) . ?
C45 O11 1.220(16) . ?
C45 N10 1.359(18) . ?
C45 N9 1.404(18) . ?
C46 C47 1.36(2) . ?
C46 C51 1.39(2) . ?
C46 N10 1.403(19) . ?
C47 C48 1.40(2) . ?
C47 H47 0.9500 . ?
C48 C49 1.35(2) . ?
C48 H48 0.9500 . ?
C49 O12 1.33(2) . ?
C49 C50 1.36(2) . ?
C50 C51 1.39(2) . ?
C50 H50 0.9500 . ?
C51 H51 0.9500 . ?
C52 O12 1.397(19) . ?
C52 C53 1.87(3) . ?
C52 H52B 0.9900 . ?
C52 H52A 0.9900 . ?
C53 O13 1.594(19) . ?
C53 H53B 0.9900 . ?
C53 H53A 0.9900 . ?
C54 C55 1.48(4) . ?
C54 O13 1.517(19) . ?
C54 H54B 0.9900 . ?
C54 H54A 0.9900 . ?
C55 O14 1.50(4) . ?
C55 H55B 0.9900 . ?
C55 H55A 0.9900 . ?
C56 O14 1.497(18) . ?
C56 C57 1.589(14) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C57 O15 1.18(4) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
O15 C58 1.555(15) . ?
C59 C58 1.16(5) . ?
C59 O16 1.618(19) . ?
C59 H59B 0.9900 . ?
C59 H59A 0.9900 . ?
C60 O16 1.30(3) . ?
C60 C61 1.537(14) . ?
C60 H60B 0.9900 . ?
C60 H60A 0.9900 . ?
C61 O17 1.501(16) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C62 C67 1.32(3) . ?
C62 C63 1.34(2) . ?
C62 O17 1.44(3) . ?
C63 C64 1.35(2) . ?
C63 H63 0.9500 . ?
C64 C65 1.38(2) . ?
C64 H64 0.9500 . ?
C65 C66 1.386(19) . ?
C65 N11 1.411(19) . ?
C66 C67 1.41(2) . ?
C66 H66 0.9500 . ?
C67 H67 0.9500 . ?
C68 O18 1.200(15) . ?
C68 N11 1.346(19) . ?
C68 N12 1.394(19) . ?
C69 C74 1.36(2) . ?
C69 C70 1.419(19) . ?
C69 N12 1.426(19) . ?
C70 C71 1.35(2) . ?
C70 H70 0.9500 . ?
C71 C72 1.37(2) . ?
C71 H71 0.9500 . ?
C72 C73 1.387(18) . ?
C72 H72 0.9500 . ?
C73 C74 1.36(2) . ?
C73 H73 0.9500 . ?
C74 N7 1.439(15) . ?
C75 O28 1.318(18) . ?
C75 C76 1.48(2) . ?
C75 H75B 0.9900 . ?
C75 H75A 0.9900 . ?
C76 O23 1.48(2) . ?
C76 H76A 0.9900 . ?
C76 H76B 0.9900 . ?
C77 O23 1.340(17) . ?
C77 N13 1.48(2) . ?
C77 H77B 0.9900 . ?
C77 H77A 0.9900 . ?
N13 O24 1.423(15) . ?
N13 H13A 0.9200 . ?
N13 H13B 0.9200 . ?
C79 O24 1.282(17) . ?
C79 C80 1.45(2) . ?
C79 H79B 0.9900 . ?
C79 H79A 0.9900 . ?
C80 O25 1.423(18) . ?
C80 H80B 0.9900 . ?
C80 H80A 0.9900 . ?
C81 O25 1.349(19) . ?
C81 C82 1.47(2) . ?
C81 H81B 0.9900 . ?
C81 H81A 0.9900 . ?
C82 O26 1.407(19) . ?
C82 H82B 0.9900 . ?
C82 H82A 0.9900 . ?
C83 O26 1.346(19) . ?
C83 C84 1.50(2) . ?
C83 H83B 0.9900 . ?
C83 H83A 0.9900 . ?
C84 O27 1.51(2) . ?
C84 H84B 0.9900 . ?
C84 H84A 0.9900 . ?
C85 O27 1.403(19) . ?
C85 C86 1.49(2) . ?
C85 H85A 0.9900 . ?
C85 H85B 0.9900 . ?
C86 O28 1.474(17) . ?
C86 H86B 0.9900 . ?
C86 H86A 0.9900 . ?
C87 C88 1.34(3) . ?
C87 O29 1.44(3) . ?
C87 K2 3.51(2) . ?
C87 H87B 0.9900 . ?
C87 H87A 0.9900 . ?
C88 O34 1.21(3) . ?
C88 H88B 0.9900 . ?
C88 H88A 0.9900 . ?
C89 O29 1.38(2) . ?
C89 C90 1.48(3) . ?
C89 H89B 0.9900 . ?
C89 H89A 0.9900 . ?
C90 O30 1.36(2) . ?
C90 K2 3.47(2) . ?
C90 H90A 0.9900 . ?
C90 H90B 0.9900 . ?
C91 C92 1.34(2) . ?
C91 O30 1.41(2) . ?
C91 K2 3.36(2) . ?
C91 H91A 0.9900 . ?
C91 H91B 0.9900 . ?
C92 O31 1.51(2) . ?
C92 H92A 0.9900 . ?
C92 H92B 0.9900 . ?
C93 O31 1.198(19) . ?
C93 C94 1.41(2) . ?
C93 H93B 0.9900 . ?
C93 H93A 0.9900 . ?
C94 C95 2.06(3) . ?
C94 H94B 0.9900 . ?
C94 H94A 0.9900 . ?
C95 O32 1.213(18) . ?
C95 C96 1.56(3) . ?
C95 H95A 0.9900 . ?
C95 H95B 0.9900 . ?
C96 O33 1.22(2) . ?
C96 H96A 0.9900 . ?
C96 H96B 0.9900 . ?
C97 O33 1.25(2) . ?
C97 C98 1.43(3) . ?
C97 K2 3.22(2) . ?
C97 H97B 0.9900 . ?
C97 H97A 0.9900 . ?
C98 O34 1.33(3) . ?
C98 H98A 0.9900 . ?
C98 H98B 0.9900 . ?
K1 O35 2.182(15) . ?
K1 O1 2.679(11) . ?
K1 O24 2.770(11) . ?
K1 O28 2.788(12) . ?
K1 O26 2.817(14) . ?
K1 O27 2.819(11) . ?
K1 O25 2.841(12) . ?
K1 O23 2.842(12) . ?
K2 O10 2.548(11) . ?
K2 O32 2.694(14) . ?
K2 O31 2.714(14) . ?
K2 O30 2.715(15) . ?
K2 O29 2.751(14) . ?
K2 O34 2.880(16) . ?
K2 O33 3.076(16) . ?
N8 H8 0.8800 . ?
N4 H4A 0.8800 . ?
N11 H11A 0.8800 . ?
N5 H5A 0.8800 . ?
N12 H12 0.8800 . ?
N2 H2 0.8800 . ?
N3 H3A 0.8800 . ?
N9 H9 0.8800 . ?
N1 H1 0.8800 . ?
N6 H6A 0.8800 . ?
N10 H10A 0.8800 . ?
N7 H7 0.8800 . ?
O19 S 1.435(9) . ?
O20 S 1.406(10) . ?
O21 S 1.408(9) . ?
O22 S 1.414(10) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 C1 N2 127.5(16) . . ?
O1 C1 N1 121.7(17) . . ?
N2 C1 N1 110.5(14) . . ?
C3 C2 C7 119.3(15) . . ?
C3 C2 N2 120.7(14) . . ?
C7 C2 N2 120.0(11) . . ?
C2 C3 C4 117.8(16) . . ?
C2 C3 H3 121.1 . . ?
C4 C3 H3 121.1 . . ?
C5 C4 C3 122.3(16) . . ?
C5 C4 H4 118.8 . . ?
C3 C4 H4 118.8 . . ?
C4 C5 C6 119.0(17) . . ?
C4 C5 H5 120.5 . . ?
C6 C5 H5 120.5 . . ?
C5 C6 C7 120.9(16) . . ?
C5 C6 H6 119.6 . . ?
C7 C6 H6 119.6 . . ?
C6 C7 C2 119.8(13) . . ?
C6 C7 N3 121.2(13) . . ?
C2 C7 N3 118.7(13) . . ?
O2 C8 N3 124.6(12) . . ?
O2 C8 N4 125.9(13) . . ?
N3 C8 N4 109.5(12) . . ?
C14 C9 C10 119.1(12) . . ?
C14 C9 N4 115.8(12) . . ?
C10 C9 N4 125.1(12) . . ?
C11 C10 C9 117.7(13) . . ?
C11 C10 H10 121.1 . . ?
C9 C10 H10 121.1 . . ?
C10 C11 C12 124.7(14) . . ?
C10 C11 H11 117.7 . . ?
C12 C11 H11 117.7 . . ?
C11 C12 C13 118.8(13) . . ?
C11 C12 O3 118.7(14) . . ?
C13 C12 O3 122.5(13) . . ?
C12 C13 C14 117.8(13) . . ?
C12 C13 H13 121.1 . . ?
C14 C13 H13 121.1 . . ?
C9 C14 C13 121.8(13) . . ?
C9 C14 H14 119.1 . . ?
C13 C14 H14 119.1 . . ?
O3 C15 C16 110.0(15) . . ?
O3 C15 H15A 109.7 . . ?
C16 C15 H15A 109.7 . . ?
O3 C15 H15B 109.7 . . ?
C16 C15 H15B 109.7 . . ?
H15A C15 H15B 108.2 . . ?
O4 C16 C15 107.6(17) . . ?
O4 C16 H16B 110.2 . . ?
C15 C16 H16B 110.2 . . ?
O4 C16 H16A 110.2 . . ?
C15 C16 H16A 110.2 . . ?
H16B C16 H16A 108.5 . . ?
C18 C17 O4 89.4(17) . . ?
C18 C17 H17B 113.7 . . ?
O4 C17 H17B 113.7 . . ?
C18 C17 H17A 113.7 . . ?
O4 C17 H17A 113.7 . . ?
H17B C17 H17A 111.0 . . ?
O5 C18 C17 96.5(19) . . ?
O5 C18 H18A 112.4 . . ?
C17 C18 H18A 112.4 . . ?
O5 C18 H18B 112.4 . . ?
C17 C18 H18B 112.4 . . ?
H18A C18 H18B 110.0 . . ?
C20 C19 O5 98.7(19) . . ?
C20 C19 H19A 112.0 . . ?
O5 C19 H19A 112.0 . . ?
C20 C19 H19B 112.0 . . ?
O5 C19 H19B 112.0 . . ?
H19A C19 H19B 109.7 . . ?
C19 C20 O6 97.4(18) . . ?
C19 C20 H20A 112.3 . . ?
O6 C20 H20A 112.3 . . ?
C19 C20 H20B 112.3 . . ?
O6 C20 H20B 112.3 . . ?
H20A C20 H20B 109.9 . . ?
C22 C21 O6 118.8(18) . . ?
C22 C21 H21B 107.6 . . ?
O6 C21 H21B 107.6 . . ?
C22 C21 H21A 107.6 . . ?
O6 C21 H21A 107.6 . . ?
H21B C21 H21A 107.1 . . ?
C21 C22 O7 108.2(15) . . ?
C21 C22 H22A 110.1 . . ?
O7 C22 H22A 110.1 . . ?
C21 C22 H22B 110.1 . . ?
O7 C22 H22B 110.1 . . ?
H22A C22 H22B 108.4 . . ?
O7 C23 C24 105.2(12) . . ?
O7 C23 H23B 110.7 . . ?
C24 C23 H23B 110.7 . . ?
O7 C23 H23A 110.7 . . ?
C24 C23 H23A 110.7 . . ?
H23B C23 H23A 108.8 . . ?
O8 C24 C23 104.3(11) . . ?
O8 C24 H24B 110.9 . . ?
C23 C24 H24B 110.9 . . ?
O8 C24 H24A 110.9 . . ?
C23 C24 H24A 110.9 . . ?
H24B C24 H24A 108.9 . . ?
C26 C25 O8 125.5(13) . . ?
C26 C25 C30 121.1(13) . . ?
O8 C25 C30 113.3(13) . . ?
C27 C26 C25 119.5(13) . . ?
C27 C26 H26 120.3 . . ?
C25 C26 H26 120.3 . . ?
C26 C27 C28 122.5(13) . . ?
C26 C27 H27 118.8 . . ?
C28 C27 H27 118.8 . . ?
C27 C28 C29 118.1(13) . . ?
C27 C28 N5 118.4(13) . . ?
C29 C28 N5 123.5(13) . . ?
C30 C29 C28 120.0(14) . . ?
C30 C29 H29 120.0 . . ?
C28 C29 H29 120.0 . . ?
C29 C30 C25 118.8(14) . . ?
C29 C30 H30 120.6 . . ?
C25 C30 H30 120.6 . . ?
O9 C31 N5 124.3(15) . . ?
O9 C31 N6 123.9(14) . . ?
N5 C31 N6 111.8(13) . . ?
N6 C32 C37 116.4(16) . . ?
N6 C32 C33 120.2(17) . . ?
C37 C32 C33 123.3(16) . . ?
C34 C33 C32 118.3(19) . . ?
C34 C33 H33 120.8 . . ?
C32 C33 H33 120.8 . . ?
C35 C34 C33 115(2) . . ?
C35 C34 H34 122.4 . . ?
C33 C34 H34 122.4 . . ?
C34 C35 C36 131(2) . . ?
C34 C35 H35 114.3 . . ?
C36 C35 H35 114.3 . . ?
C37 C36 C35 108.6(19) . . ?
C37 C36 H36 125.7 . . ?
C35 C36 H36 125.7 . . ?
C36 C37 N1 117.3(18) . . ?
C36 C37 C32 121.7(19) . . ?
N1 C37 C32 120.9(15) . . ?
O10 C38 N7 123.5(13) . . ?
O10 C38 N8 121.1(14) . . ?
N7 C38 N8 115.4(13) . . ?
C44 C39 C40 119.5(15) . . ?
C44 C39 N8 122.6(15) . . ?
C40 C39 N8 117.9(16) . . ?
C39 C40 C41 120.7(17) . . ?
C39 C40 H40 119.6 . . ?
C41 C40 H40 119.6 . . ?
C40 C41 C42 118.2(16) . . ?
C40 C41 H41 120.9 . . ?
C42 C41 H41 120.9 . . ?
C43 C42 C41 118.9(15) . . ?
C43 C42 H42 120.5 . . ?
C41 C42 H42 120.5 . . ?
C42 C43 C44 121.7(17) . . ?
C42 C43 H43 119.2 . . ?
C44 C43 H43 119.2 . . ?
N9 C44 C39 117.6(14) . . ?
N9 C44 C43 121.6(16) . . ?
C39 C44 C43 120.8(16) . . ?
O11 C45 N10 124.2(18) . . ?
O11 C45 N9 122.5(16) . . ?
N10 C45 N9 113.3(15) . . ?
C47 C46 C51 118(2) . . ?
C47 C46 N10 117.8(18) . . ?
C51 C46 N10 123.8(18) . . ?
C46 C47 C48 122(2) . . ?
C46 C47 H47 119.1 . . ?
C48 C47 H47 119.1 . . ?
C49 C48 C47 117(2) . . ?
C49 C48 H48 121.5 . . ?
C47 C48 H48 121.5 . . ?
O12 C49 C48 123(2) . . ?
O12 C49 C50 113(2) . . ?
C48 C49 C50 124(2) . . ?
C49 C50 C51 117(2) . . ?
C49 C50 H50 121.3 . . ?
C51 C50 H50 121.3 . . ?
C46 C51 C50 120.9(19) . . ?
C46 C51 H51 119.6 . . ?
C50 C51 H51 119.6 . . ?
O12 C52 C53 94.9(18) . . ?
O12 C52 H52B 112.8 . . ?
C53 C52 H52B 112.8 . . ?
O12 C52 H52A 112.8 . . ?
C53 C52 H52A 112.8 . . ?
H52B C52 H52A 110.2 . . ?
O13 C53 C52 85(2) . . ?
O13 C53 H53B 114.4 . . ?
C52 C53 H53B 114.4 . . ?
O13 C53 H53A 114.4 . . ?
C52 C53 H53A 114.4 . . ?
H53B C53 H53A 111.5 . . ?
C55 C54 O13 109(3) . . ?
C55 C54 H54B 110.0 . . ?
O13 C54 H54B 110.0 . . ?
C55 C54 H54A 110.0 . . ?
O13 C54 H54A 110.0 . . ?
H54B C54 H54A 108.3 . . ?
C54 C55 O14 126(3) . . ?
C54 C55 H55B 105.8 . . ?
O14 C55 H55B 105.8 . . ?
C54 C55 H55A 105.8 . . ?
O14 C55 H55A 105.8 . . ?
H55B C55 H55A 106.2 . . ?
O14 C56 C57 91(2) . . ?
O14 C56 H56A 113.4 . . ?
C57 C56 H56A 113.4 . . ?
O14 C56 H56B 113.4 . . ?
C57 C56 H56B 113.4 . . ?
H56A C56 H56B 110.7 . . ?
O15 C57 C56 80(3) . . ?
O15 C57 H57A 115.3 . . ?
C56 C57 H57A 115.3 . . ?
O15 C57 H57B 115.3 . . ?
C56 C57 H57B 115.3 . . ?
H57A C57 H57B 112.3 . . ?
C57 O15 C58 68.7(12) . . ?
C58 C59 O16 76.3(17) . . ?
C58 C59 H59B 115.8 . . ?
O16 C59 H59B 115.8 . . ?
C58 C59 H59A 115.8 . . ?
O16 C59 H59A 115.8 . . ?
H59B C59 H59A 112.8 . . ?
O16 C60 C61 148(3) . . ?
O16 C60 H60B 99.8 . . ?
C61 C60 H60B 99.8 . . ?
O16 C60 H60A 99.8 . . ?
C61 C60 H60A 99.8 . . ?
H60B C60 H60A 104.1 . . ?
O17 C61 C60 109.5(19) . . ?
O17 C61 H61A 109.8 . . ?
C60 C61 H61A 109.8 . . ?
O17 C61 H61B 109.8 . . ?
C60 C61 H61B 109.8 . . ?
H61A C61 H61B 108.2 . . ?
C67 C62 C63 120(3) . . ?
C67 C62 O17 125(2) . . ?
C63 C62 O17 115(3) . . ?
C62 C63 C64 119(2) . . ?
C62 C63 H63 120.4 . . ?
C64 C63 H63 120.4 . . ?
C63 C64 C65 122.9(19) . . ?
C63 C64 H64 118.6 . . ?
C65 C64 H64 118.6 . . ?
C64 C65 C66 117(2) . . ?
C64 C65 N11 119.5(16) . . ?
C66 C65 N11 123.2(19) . . ?
C65 C66 C67 118(2) . . ?
C65 C66 H66 121.2 . . ?
C67 C66 H66 121.2 . . ?
C62 C67 C66 123(2) . . ?
C62 C67 H67 118.7 . . ?
C66 C67 H67 118.7 . . ?
O18 C68 N11 125.0(19) . . ?
O18 C68 N12 122.9(19) . . ?
N11 C68 N12 112.0(14) . . ?
C74 C69 C70 119.5(18) . . ?
C74 C69 N12 118.2(14) . . ?
C70 C69 N12 122.3(17) . . ?
C71 C70 C69 118.1(19) . . ?
C71 C70 H70 121.0 . . ?
C69 C70 H70 121.0 . . ?
C70 C71 C72 123.7(18) . . ?
C70 C71 H71 118.2 . . ?
C72 C71 H71 118.2 . . ?
C71 C72 C73 116.7(19) . . ?
C71 C72 H72 121.6 . . ?
C73 C72 H72 121.6 . . ?
C74 C73 C72 122.0(18) . . ?
C74 C73 H73 119.0 . . ?
C72 C73 H73 119.0 . . ?
C73 C74 C69 119.9(15) . . ?
C73 C74 N7 120.0(16) . . ?
C69 C74 N7 120.1(16) . . ?
O28 C75 C76 115.3(16) . . ?
O28 C75 H75B 108.5 . . ?
C76 C75 H75B 108.5 . . ?
O28 C75 H75A 108.5 . . ?
C76 C75 H75A 108.5 . . ?
H75B C75 H75A 107.5 . . ?
O23 C76 C75 104.3(16) . . ?
O23 C76 H76A 110.9 . . ?
C75 C76 H76A 110.9 . . ?
O23 C76 H76B 110.9 . . ?
C75 C76 H76B 110.9 . . ?
H76A C76 H76B 108.9 . . ?
O23 C77 N13 114.0(17) . . ?
O23 C77 H77B 108.8 . . ?
N13 C77 H77B 108.8 . . ?
O23 C77 H77A 108.8 . . ?
N13 C77 H77A 108.8 . . ?
H77B C77 H77A 107.6 . . ?
O24 N13 C77 108.5(14) . . ?
O24 N13 H13A 110.0 . . ?
C77 N13 H13A 110.0 . . ?
O24 N13 H13B 110.0 . . ?
C77 N13 H13B 110.0 . . ?
H13A N13 H13B 108.4 . . ?
O24 C79 C80 115.8(17) . . ?
O24 C79 H79B 108.3 . . ?
C80 C79 H79B 108.3 . . ?
O24 C79 H79A 108.3 . . ?
C80 C79 H79A 108.3 . . ?
H79B C79 H79A 107.4 . . ?
O25 C80 C79 109.4(16) . . ?
O25 C80 H80B 109.8 . . ?
C79 C80 H80B 109.8 . . ?
O25 C80 H80A 109.8 . . ?
C79 C80 H80A 109.8 . . ?
H80B C80 H80A 108.2 . . ?
O25 C81 C82 113.9(18) . . ?
O25 C81 H81B 108.8 . . ?
C82 C81 H81B 108.8 . . ?
O25 C81 H81A 108.8 . . ?
C82 C81 H81A 108.8 . . ?
H81B C81 H81A 107.7 . . ?
O26 C82 C81 106.5(17) . . ?
O26 C82 H82B 110.4 . . ?
C81 C82 H82B 110.4 . . ?
O26 C82 H82A 110.4 . . ?
C81 C82 H82A 110.4 . . ?
H82B C82 H82A 108.6 . . ?
O26 C83 C84 110.9(18) . . ?
O26 C83 H83B 109.5 . . ?
C84 C83 H83B 109.5 . . ?
O26 C83 H83A 109.5 . . ?
C84 C83 H83A 109.5 . . ?
H83B C83 H83A 108.0 . . ?
C83 C84 O27 110.5(15) . . ?
C83 C84 H84B 109.5 . . ?
O27 C84 H84B 109.5 . . ?
C83 C84 H84A 109.5 . . ?
O27 C84 H84A 109.5 . . ?
H84B C84 H84A 108.1 . . ?
O27 C85 C86 104.4(16) . . ?
O27 C85 H85A 110.9 . . ?
C86 C85 H85A 110.9 . . ?
O27 C85 H85B 110.9 . . ?
C86 C85 H85B 110.9 . . ?
H85A C85 H85B 108.9 . . ?
O28 C86 C85 112.5(16) . . ?
O28 C86 H86B 109.1 . . ?
C85 C86 H86B 109.1 . . ?
O28 C86 H86A 109.1 . . ?
C85 C86 H86A 109.1 . . ?
H86B C86 H86A 107.8 . . ?
C88 C87 O29 126(2) . . ?
C88 C87 K2 82.1(16) . . ?
O29 C87 K2 47.6(10) . . ?
C88 C87 H87B 105.9 . . ?
O29 C87 H87B 105.9 . . ?
K2 C87 H87B 144.1 . . ?
C88 C87 H87A 105.9 . . ?
O29 C87 H87A 105.9 . . ?
K2 C87 H87A 104.8 . . ?
H87B C87 H87A 106.2 . . ?
O34 C88 C87 119(3) . . ?
O34 C88 H88B 107.6 . . ?
C87 C88 H88B 107.6 . . ?
O34 C88 H88A 107.6 . . ?
C87 C88 H88A 107.6 . . ?
H88B C88 H88A 107.0 . . ?
O29 C89 C90 112.0(19) . . ?
O29 C89 H89B 109.2 . . ?
C90 C89 H89B 109.2 . . ?
O29 C89 H89A 109.2 . . ?
C90 C89 H89A 109.2 . . ?
H89B C89 H89A 107.9 . . ?
O30 C90 C89 117(2) . . ?
O30 C90 K2 46.4(11) . . ?
C89 C90 K2 82.4(14) . . ?
O30 C90 H90A 108.0 . . ?
C89 C90 H90A 108.0 . . ?
K2 C90 H90A 152.4 . . ?
O30 C90 H90B 108.0 . . ?
C89 C90 H90B 108.0 . . ?
K2 C90 H90B 92.9 . . ?
H90A C90 H90B 107.2 . . ?
C92 C91 O30 142(2) . . ?
C92 C91 K2 92.8(15) . . ?
O30 C91 K2 51.5(10) . . ?
C92 C91 H91A 101.6 . . ?
O30 C91 H91A 101.6 . . ?
K2 C91 H91A 142.6 . . ?
C92 C91 H91B 101.6 . . ?
O30 C91 H91B 101.6 . . ?
K2 C91 H91B 106.0 . . ?
H91A C91 H91B 104.6 . . ?
C91 C92 O31 103.9(19) . . ?
C91 C92 H92A 111.0 . . ?
O31 C92 H92A 111.0 . . ?
C91 C92 H92B 111.0 . . ?
O31 C92 H92B 111.0 . . ?
H92A C92 H92B 109.0 . . ?
O31 C93 C94 109(2) . . ?
O31 C93 H93B 110.0 . . ?
C94 C93 H93B 110.0 . . ?
O31 C93 H93A 110.0 . . ?
C94 C93 H93A 110.0 . . ?
H93B C93 H93A 108.3 . . ?
C93 C94 C95 105.1(17) . . ?
C93 C94 H94B 110.7 . . ?
C95 C94 H94B 110.7 . . ?
C93 C94 H94A 110.7 . . ?
C95 C94 H94A 110.7 . . ?
H94B C94 H94A 108.8 . . ?
O32 C95 C96 93.9(18) . . ?
O32 C95 C94 52.2(12) . . ?
C96 C95 C94 143.4(17) . . ?
O32 C95 H95A 112.9 . . ?
C96 C95 H95A 112.9 . . ?
C94 C95 H95A 75.5 . . ?
O32 C95 H95B 112.9 . . ?
C96 C95 H95B 112.9 . . ?
C94 C95 H95B 95.2 . . ?
H95A C95 H95B 110.4 . . ?
O33 C96 C95 106(2) . . ?
O33 C96 H96A 110.5 . . ?
C95 C96 H96A 110.5 . . ?
O33 C96 H96B 110.5 . . ?
C95 C96 H96B 110.5 . . ?
H96A C96 H96B 108.7 . . ?
O33 C97 C98 157(3) . . ?
O33 C97 K2 72.2(14) . . ?
C98 C97 K2 98.6(16) . . ?
O33 C97 H97B 97.0 . . ?
C98 C97 H97B 97.0 . . ?
K2 C97 H97B 63.2 . . ?
O33 C97 H97A 97.0 . . ?
C98 C97 H97A 97.0 . . ?
K2 C97 H97A 160.7 . . ?
H97B C97 H97A 103.5 . . ?
O34 C98 C97 94.4(19) . . ?
O34 C98 H98A 112.9 . . ?
C97 C98 H98A 112.9 . . ?
O34 C98 H98B 112.9 . . ?
C97 C98 H98B 112.9 . . ?
H98A C98 H98B 110.3 . . ?
O35 K1 O1 157.6(5) . . ?
O35 K1 O24 76.5(5) . . ?
O1 K1 O24 82.6(3) . . ?
O35 K1 O28 83.9(5) . . ?
O1 K1 O28 99.7(4) . . ?
O24 K1 O28 119.8(4) . . ?
O35 K1 O26 72.7(5) . . ?
O1 K1 O26 121.6(4) . . ?
O24 K1 O26 105.6(4) . . ?
O28 K1 O26 121.8(4) . . ?
O35 K1 O27 75.2(5) . . ?
O1 K1 O27 125.9(4) . . ?
O24 K1 O27 151.4(4) . . ?
O28 K1 O27 61.1(4) . . ?
O26 K1 O27 61.6(4) . . ?
O35 K1 O25 96.9(5) . . ?
O1 K1 O25 78.9(3) . . ?
O24 K1 O25 59.0(4) . . ?
O28 K1 O25 178.2(4) . . ?
O26 K1 O25 60.0(4) . . ?
O27 K1 O25 120.7(4) . . ?
O35 K1 O23 62.6(5) . . ?
O1 K1 O23 99.8(4) . . ?
O24 K1 O23 60.1(4) . . ?
O28 K1 O23 60.3(4) . . ?
O26 K1 O23 135.0(4) . . ?
O27 K1 O23 109.2(4) . . ?
O25 K1 O23 118.7(4) . . ?
O10 K2 O32 93.4(4) . . ?
O10 K2 O31 85.8(4) . . ?
O32 K2 O31 59.9(4) . . ?
O10 K2 O30 104.1(4) . . ?
O32 K2 O30 121.1(5) . . ?
O31 K2 O30 65.8(5) . . ?
O10 K2 O29 104.0(4) . . ?
O32 K2 O29 160.9(5) . . ?
O31 K2 O29 128.3(5) . . ?
O30 K2 O29 62.6(5) . . ?
O10 K2 O34 114.6(5) . . ?
O32 K2 O34 104.5(5) . . ?
O31 K2 O34 156.1(5) . . ?
O30 K2 O34 117.1(5) . . ?
O29 K2 O34 61.2(5) . . ?
O10 K2 O33 124.1(4) . . ?
O32 K2 O33 46.1(5) . . ?
O31 K2 O33 97.6(5) . . ?
O30 K2 O33 128.3(5) . . ?
O29 K2 O33 115.6(5) . . ?
O34 K2 O33 61.1(6) . . ?
O10 K2 C97 124.8(5) . . ?
O32 K2 C97 67.5(6) . . ?
O31 K2 C97 120.1(6) . . ?
O30 K2 C97 130.5(6) . . ?
O29 K2 C97 95.6(6) . . ?
O34 K2 C97 38.3(6) . . ?
O33 K2 C97 22.8(5) . . ?
O10 K2 C91 97.3(5) . . ?
O32 K2 C91 99.3(5) . . ?
O31 K2 C91 41.9(5) . . ?
O30 K2 C91 24.0(4) . . ?
O29 K2 C91 86.5(6) . . ?
O34 K2 C91 138.4(5) . . ?
O33 K2 C91 121.8(6) . . ?
C97 K2 C91 135.5(6) . . ?
O10 K2 C90 99.2(4) . . ?
O32 K2 C90 142.3(5) . . ?
O31 K2 C90 85.6(5) . . ?
O30 K2 C90 21.2(5) . . ?
O29 K2 C90 43.0(5) . . ?
O34 K2 C90 102.2(6) . . ?
O33 K2 C90 136.7(5) . . ?
C97 K2 C90 128.1(6) . . ?
C91 K2 C90 44.1(6) . . ?
O10 K2 C87 114.0(5) . . ?
O32 K2 C87 140.3(6) . . ?
O31 K2 C87 145.1(6) . . ?
O30 K2 C87 81.1(6) . . ?
O29 K2 C87 22.7(5) . . ?
O34 K2 C87 38.8(6) . . ?
O33 K2 C87 94.2(6) . . ?
C97 K2 C87 73.2(7) . . ?
C91 K2 C87 104.8(6) . . ?
C90 K2 C87 63.7(6) . . ?
C38 N8 C39 122.8(12) . . ?
C38 N8 H8 118.6 . . ?
C39 N8 H8 118.6 . . ?
C8 N4 C9 126.5(11) . . ?
C8 N4 H4A 116.8 . . ?
C9 N4 H4A 116.8 . . ?
C68 N11 C65 124.8(14) . . ?
C68 N11 H11A 117.6 . . ?
C65 N11 H11A 117.6 . . ?
C31 N5 C28 129.0(12) . . ?
C31 N5 H5A 115.5 . . ?
C28 N5 H5A 115.5 . . ?
C68 N12 C69 128.8(13) . . ?
C68 N12 H12 115.6 . . ?
C69 N12 H12 115.6 . . ?
C1 N2 C2 124.0(12) . . ?
C1 N2 H2 118.0 . . ?
C2 N2 H2 118.0 . . ?
C8 N3 C7 127.9(11) . . ?
C8 N3 H3A 116.0 . . ?
C7 N3 H3A 116.0 . . ?
C44 N9 C45 129.4(13) . . ?
C44 N9 H9 115.3 . . ?
C45 N9 H9 115.3 . . ?
C1 N1 C37 124.2(14) . . ?
C1 N1 H1 117.9 . . ?
C37 N1 H1 117.9 . . ?
C31 N6 C32 126.9(14) . . ?
C31 N6 H6A 116.6 . . ?
C32 N6 H6A 116.6 . . ?
C45 N10 C46 127.5(15) . . ?
C45 N10 H10A 116.2 . . ?
C46 N10 H10A 116.2 . . ?
C38 N7 C74 122.8(12) . . ?
C38 N7 H7 118.6 . . ?
C74 N7 H7 118.6 . . ?
C1 O1 K1 135.0(10) . . ?
C12 O3 C15 119.0(12) . . ?
C16 O4 C17 128.3(16) . . ?
C18 O5 C19 111.6(19) . . ?
C21 O6 C20 116.7(16) . . ?
C23 O7 C22 107.0(12) . . ?
C25 O8 C24 117.1(10) . . ?
C38 O10 K2 137.1(10) . . ?
C49 O12 C52 119.6(19) . . ?
C54 O13 C53 96(3) . . ?
C56 O14 C55 109(3) . . ?
C59 C58 O15 69.9(14) . . ?
C60 O16 C59 148(3) . . ?
C62 O17 C61 111(2) . . ?
C77 O23 C76 115.1(16) . . ?
C77 O23 K1 113.5(10) . . ?
C76 O23 K1 110.2(10) . . ?
C79 O24 N13 114.3(14) . . ?
C79 O24 K1 117.6(12) . . ?
N13 O24 K1 116.0(9) . . ?
C81 O25 C80 116.3(15) . . ?
C81 O25 K1 110.8(11) . . ?
C80 O25 K1 114.0(10) . . ?
C83 O26 C82 115.2(17) . . ?
C83 O26 K1 116.4(12) . . ?
C82 O26 K1 114.2(11) . . ?
C85 O27 C84 108.5(15) . . ?
C85 O27 K1 111.7(10) . . ?
C84 O27 K1 109.8(10) . . ?
C75 O28 C86 115.9(14) . . ?
C75 O28 K1 115.5(11) . . ?
C86 O28 K1 112.5(10) . . ?
C89 O29 C87 117.1(19) . . ?
C89 O29 K2 116.4(13) . . ?
C87 O29 K2 109.7(14) . . ?
C90 O30 C91 136(2) . . ?
C90 O30 K2 112.3(14) . . ?
C91 O30 K2 104.6(12) . . ?
C93 O31 C92 102.9(18) . . ?
C93 O31 K2 126.5(15) . . ?
C92 O31 K2 118.3(12) . . ?
C95 O32 K2 131.1(16) . . ?
C96 O33 C97 143(3) . . ?
C96 O33 K2 120.7(16) . . ?
C97 O33 K2 85.0(16) . . ?
C88 O34 C98 111(2) . . ?
C88 O34 K2 115.9(18) . . ?
C98 O34 K2 118.8(17) . . ?
O20 S O21 109.5(7) . . ?
O20 S O22 104.7(6) . . ?
O21 S O22 114.7(8) . . ?
O20 S O19 111.1(8) . . ?
O21 S O19 106.5(6) . . ?
O22 S O19 110.4(6) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C7 C2 C3 C4 10(2) . . . . ?
N2 C2 C3 C4 -172.5(14) . . . . ?
C2 C3 C4 C5 -9(3) . . . . ?
C3 C4 C5 C6 7(3) . . . . ?
C4 C5 C6 C7 -4(2) . . . . ?
C5 C6 C7 C2 5(2) . . . . ?
C5 C6 C7 N3 178.8(13) . . . . ?
C3 C2 C7 C6 -8(2) . . . . ?
N2 C2 C7 C6 174.5(12) . . . . ?
C3 C2 C7 N3 178.3(12) . . . . ?
N2 C2 C7 N3 0.4(19) . . . . ?
C14 C9 C10 C11 2.0(18) . . . . ?
N4 C9 C10 C11 -178.2(11) . . . . ?
C9 C10 C11 C12 -2(2) . . . . ?
C10 C11 C12 C13 1(2) . . . . ?
C10 C11 C12 O3 -178.0(12) . . . . ?
C11 C12 C13 C14 0(2) . . . . ?
O3 C12 C13 C14 178.8(11) . . . . ?
C10 C9 C14 C13 -1.2(19) . . . . ?
N4 C9 C14 C13 179.0(11) . . . . ?
C12 C13 C14 C9 0.2(19) . . . . ?
O3 C15 C16 O4 -71(2) . . . . ?
O4 C17 C18 O5 100.5(18) . . . . ?
O5 C19 C20 O6 -92.7(17) . . . . ?
O6 C21 C22 O7 70(2) . . . . ?
O7 C23 C24 O8 -174.9(12) . . . . ?
O8 C25 C26 C27 -179.9(13) . . . . ?
C30 C25 C26 C27 1(2) . . . . ?
C25 C26 C27 C28 0(2) . . . . ?
C26 C27 C28 C29 0(2) . . . . ?
C26 C27 C28 N5 -179.9(12) . . . . ?
C27 C28 C29 C30 -1(2) . . . . ?
N5 C28 C29 C30 178.8(14) . . . . ?
C28 C29 C30 C25 2(2) . . . . ?
C26 C25 C30 C29 -2(2) . . . . ?
O8 C25 C30 C29 178.6(13) . . . . ?
N6 C32 C33 C34 178.7(17) . . . . ?
C37 C32 C33 C34 -4(3) . . . . ?
C32 C33 C34 C35 2(3) . . . . ?
C33 C34 C35 C36 9(4) . . . . ?
C34 C35 C36 C37 -15(3) . . . . ?
C35 C36 C37 N1 -172.7(16) . . . . ?
C35 C36 C37 C32 11(3) . . . . ?
N6 C32 C37 C36 173.6(17) . . . . ?
C33 C32 C37 C36 -3(3) . . . . ?
N6 C32 C37 N1 -3(3) . . . . ?
C33 C32 C37 N1 -179.5(16) . . . . ?
C44 C39 C40 C41 -2(2) . . . . ?
N8 C39 C40 C41 -179.0(13) . . . . ?
C39 C40 C41 C42 0(2) . . . . ?
C40 C41 C42 C43 3(2) . . . . ?
C41 C42 C43 C44 -3(2) . . . . ?
C40 C39 C44 N9 -180.0(13) . . . . ?
N8 C39 C44 N9 -3(2) . . . . ?
C40 C39 C44 C43 1(2) . . . . ?
N8 C39 C44 C43 178.1(12) . . . . ?
C42 C43 C44 N9 -177.4(14) . . . . ?
C42 C43 C44 C39 2(2) . . . . ?
C51 C46 C47 C48 -3(2) . . . . ?
N10 C46 C47 C48 179.6(14) . . . . ?
C46 C47 C48 C49 3(3) . . . . ?
C47 C48 C49 O12 179.9(16) . . . . ?
C47 C48 C49 C50 -4(3) . . . . ?
O12 C49 C50 C51 -177.7(15) . . . . ?
C48 C49 C50 C51 6(3) . . . . ?
C47 C46 C51 C50 5(2) . . . . ?
N10 C46 C51 C50 -177.9(15) . . . . ?
C49 C50 C51 C46 -6(3) . . . . ?
O12 C52 C53 O13 98(2) . . . . ?
O13 C54 C55 O14 -19(6) . . . . ?
O14 C56 C57 O15 104(3) . . . . ?
C56 C57 O15 C58 178(3) . . . . ?
O16 C60 C61 O17 9(7) . . . . ?
C67 C62 C63 C64 1(3) . . . . ?
O17 C62 C63 C64 -178.9(14) . . . . ?
C62 C63 C64 C65 -2(3) . . . . ?
C63 C64 C65 C66 1(2) . . . . ?
C63 C64 C65 N11 -176.1(13) . . . . ?
C64 C65 C66 C67 0(2) . . . . ?
N11 C65 C66 C67 177.0(13) . . . . ?
C63 C62 C67 C66 0(3) . . . . ?
O17 C62 C67 C66 179.9(14) . . . . ?
C65 C66 C67 C62 0(3) . . . . ?
C74 C69 C70 C71 1(2) . . . . ?
N12 C69 C70 C71 -178.8(14) . . . . ?
C69 C70 C71 C72 -4(3) . . . . ?
C70 C71 C72 C73 4(3) . . . . ?
C71 C72 C73 C74 -2(3) . . . . ?
C72 C73 C74 C69 0(3) . . . . ?
C72 C73 C74 N7 178.2(13) . . . . ?
C70 C69 C74 C73 1(2) . . . . ?
N12 C69 C74 C73 -179.4(13) . . . . ?
C70 C69 C74 N7 -177.6(13) . . . . ?
N12 C69 C74 N7 2(2) . . . . ?
O28 C75 C76 O23 -67(2) . . . . ?
O23 C77 N13 O24 62(2) . . . . ?
O24 C79 C80 O25 -58(2) . . . . ?
O25 C81 C82 O26 -70(2) . . . . ?
O26 C83 C84 O27 65(2) . . . . ?
O27 C85 C86 O28 -69(2) . . . . ?
O29 C87 C88 O34 -39(5) . . . . ?
K2 C87 C88 O34 -18(3) . . . . ?
O29 C89 C90 O30 52(3) . . . . ?
O29 C89 C90 K2 20.4(18) . . . . ?
O30 C91 C92 O31 -33(4) . . . . ?
K2 C91 C92 O31 -13.9(16) . . . . ?
O31 C93 C94 C95 94(2) . . . . ?
C93 C94 C95 O32 -104(2) . . . . ?
C93 C94 C95 C96 -130(3) . . . . ?
O32 C95 C96 O33 58(2) . . . . ?
C94 C95 C96 O33 78(4) . . . . ?
O33 C97 C98 O34 -89(7) . . . . ?
K2 C97 C98 O34 -25(2) . . . . ?
O33 C97 K2 O10 -96.2(15) . . . . ?
C98 C97 K2 O10 105.1(17) . . . . ?
O33 C97 K2 O32 -18.4(14) . . . . ?
C98 C97 K2 O32 -177.1(19) . . . . ?
O33 C97 K2 O31 11.3(17) . . . . ?
C98 C97 K2 O31 -147.4(16) . . . . ?
O33 C97 K2 O30 93.9(16) . . . . ?
C98 C97 K2 O30 -65(2) . . . . ?
O33 C97 K2 O29 152.3(15) . . . . ?
C98 C97 K2 O29 -6.3(17) . . . . ?
O33 C97 K2 O34 177(2) . . . . ?
C98 C97 K2 O34 18.6(15) . . . . ?
C98 C97 K2 O33 -159(3) . . . . ?
O33 C97 K2 C91 61.6(18) . . . . ?
C98 C97 K2 C91 -97.0(19) . . . . ?
O33 C97 K2 C90 121.3(15) . . . . ?
C98 C97 K2 C90 -37(2) . . . . ?
O33 C97 K2 C87 155.9(16) . . . . ?
C98 C97 K2 C87 -2.8(17) . . . . ?
C92 C91 K2 O10 86.6(16) . . . . ?
O30 C91 K2 O10 -108.5(13) . . . . ?
C92 C91 K2 O32 -8.0(16) . . . . ?
O30 C91 K2 O32 156.9(13) . . . . ?
C92 C91 K2 O31 11.2(13) . . . . ?
O30 C91 K2 O31 176.1(17) . . . . ?
C92 C91 K2 O30 -165(3) . . . . ?
C92 C91 K2 O29 -169.6(16) . . . . ?
O30 C91 K2 O29 -4.7(13) . . . . ?
C92 C91 K2 O34 -132.5(15) . . . . ?
O30 C91 K2 O34 32.4(17) . . . . ?
C92 C91 K2 O33 -51.5(17) . . . . ?
O30 C91 K2 O33 113.4(13) . . . . ?
C92 C91 K2 C97 -75.2(18) . . . . ?
O30 C91 K2 C97 89.7(16) . . . . ?
C92 C91 K2 C90 -177.7(19) . . . . ?
O30 C91 K2 C90 -12.8(12) . . . . ?
C92 C91 K2 C87 -156.1(15) . . . . ?
O30 C91 K2 C87 8.7(14) . . . . ?
O30 C90 K2 O10 105.4(14) . . . . ?
C89 C90 K2 O10 -114.6(13) . . . . ?
O30 C90 K2 O32 -2.5(19) . . . . ?
C89 C90 K2 O32 137.6(13) . . . . ?
O30 C90 K2 O31 20.3(14) . . . . ?
C89 C90 K2 O31 160.4(14) . . . . ?
C89 C90 K2 O30 140(2) . . . . ?
O30 C90 K2 O29 -153.8(18) . . . . ?
C89 C90 K2 O29 -13.8(12) . . . . ?
O30 C90 K2 O34 -136.8(15) . . . . ?
C89 C90 K2 O34 3.3(14) . . . . ?
O30 C90 K2 O33 -76.2(17) . . . . ?
C89 C90 K2 O33 63.8(16) . . . . ?
O30 C90 K2 C97 -105.1(16) . . . . ?
C89 C90 K2 C97 35.0(17) . . . . ?
O30 C90 K2 C91 14.4(13) . . . . ?
C89 C90 K2 C91 154.4(17) . . . . ?
O30 C90 K2 C87 -142.3(16) . . . . ?
C89 C90 K2 C87 -2.3(13) . . . . ?
C88 C87 K2 O10 -89(2) . . . . ?
O29 C87 K2 O10 67.9(15) . . . . ?
C88 C87 K2 O32 40(2) . . . . ?
O29 C87 K2 O32 -162.6(12) . . . . ?
C88 C87 K2 O31 150.7(17) . . . . ?
O29 C87 K2 O31 -51.9(19) . . . . ?
C88 C87 K2 O30 169(2) . . . . ?
O29 C87 K2 O30 -33.6(14) . . . . ?
C88 C87 K2 O29 -157(3) . . . . ?
C88 C87 K2 O34 10.6(18) . . . . ?
O29 C87 K2 O34 168(2) . . . . ?
C88 C87 K2 O33 41(2) . . . . ?
O29 C87 K2 O33 -161.7(14) . . . . ?
C88 C87 K2 C97 32(2) . . . . ?
O29 C87 K2 C97 -170.8(16) . . . . ?
C88 C87 K2 C91 165.5(19) . . . . ?
O29 C87 K2 C91 -37.2(15) . . . . ?
C88 C87 K2 C90 -178(2) . . . . ?
O29 C87 K2 C90 -20.6(13) . . . . ?
O10 C38 N8 C39 13(2) . . . . ?
N7 C38 N8 C39 -169.4(14) . . . . ?
C44 C39 N8 C38 112.5(17) . . . . ?
C40 C39 N8 C38 -70.1(19) . . . . ?
O2 C8 N4 C9 -9(2) . . . . ?
N3 C8 N4 C9 168.6(10) . . . . ?
C14 C9 N4 C8 -176.0(11) . . . . ?
C10 C9 N4 C8 4.2(19) . . . . ?
O18 C68 N11 C65 2(3) . . . . ?
N12 C68 N11 C65 -177.6(12) . . . . ?
C64 C65 N11 C68 -151.7(15) . . . . ?
C66 C65 N11 C68 31(2) . . . . ?
O9 C31 N5 C28 3(3) . . . . ?
N6 C31 N5 C28 -178.0(14) . . . . ?
C27 C28 N5 C31 159.4(15) . . . . ?
C29 C28 N5 C31 -21(2) . . . . ?
O18 C68 N12 C69 -2(2) . . . . ?
N11 C68 N12 C69 177.1(13) . . . . ?
C74 C69 N12 C68 163.2(14) . . . . ?
C70 C69 N12 C68 -17(2) . . . . ?
O1 C1 N2 C2 12(2) . . . . ?
N1 C1 N2 C2 -173.3(11) . . . . ?
C3 C2 N2 C1 -56.9(19) . . . . ?
C7 C2 N2 C1 121.0(14) . . . . ?
O2 C8 N3 C7 -6(2) . . . . ?
N4 C8 N3 C7 176.7(11) . . . . ?
C6 C7 N3 C8 30.5(19) . . . . ?
C2 C7 N3 C8 -155.4(13) . . . . ?
C39 C44 N9 C45 -153.9(14) . . . . ?
C43 C44 N9 C45 25(2) . . . . ?
O11 C45 N9 C44 -3(3) . . . . ?
N10 C45 N9 C44 175.3(13) . . . . ?
O1 C1 N1 C37 -7(2) . . . . ?
N2 C1 N1 C37 177.8(14) . . . . ?
C36 C37 N1 C1 53(2) . . . . ?
C32 C37 N1 C1 -130.7(17) . . . . ?
O9 C31 N6 C32 6(3) . . . . ?
N5 C31 N6 C32 -173.3(15) . . . . ?
C37 C32 N6 C31 145.1(17) . . . . ?
C33 C32 N6 C31 -38(3) . . . . ?
O11 C45 N10 C46 -12(3) . . . . ?
N9 C45 N10 C46 170.2(14) . . . . ?
C47 C46 N10 C45 -154.1(15) . . . . ?
C51 C46 N10 C45 29(3) . . . . ?
O10 C38 N7 C74 -5(2) . . . . ?
N8 C38 N7 C74 177.0(14) . . . . ?
C73 C74 N7 C38 63(2) . . . . ?
C69 C74 N7 C38 -118.5(17) . . . . ?
N2 C1 O1 K1 -100.2(19) . . . . ?
N1 C1 O1 K1 85.9(18) . . . . ?
O35 K1 O1 C1 59(2) . . . . ?
O24 K1 O1 C1 37.1(16) . . . . ?
O28 K1 O1 C1 156.2(16) . . . . ?
O26 K1 O1 C1 -66.7(17) . . . . ?
O27 K1 O1 C1 -142.6(15) . . . . ?
O25 K1 O1 C1 -22.6(16) . . . . ?
O23 K1 O1 C1 94.9(16) . . . . ?
C11 C12 O3 C15 -178.0(14) . . . . ?
C13 C12 O3 C15 3(2) . . . . ?
C16 C15 O3 C12 -173.1(15) . . . . ?
C15 C16 O4 C17 -98(2) . . . . ?
C18 C17 O4 C16 -82(2) . . . . ?
C17 C18 O5 C19 -169.7(16) . . . . ?
C20 C19 O5 C18 -171.1(19) . . . . ?
C22 C21 O6 C20 -174.9(17) . . . . ?
C19 C20 O6 C21 -172.1(17) . . . . ?
C24 C23 O7 C22 -178.5(13) . . . . ?
C21 C22 O7 C23 -163.0(16) . . . . ?
C26 C25 O8 C24 -3(2) . . . . ?
C30 C25 O8 C24 175.8(12) . . . . ?
C23 C24 O8 C25 -173.7(12) . . . . ?
N7 C38 O10 K2 105.2(17) . . . . ?
N8 C38 O10 K2 -77.2(19) . . . . ?
O32 K2 O10 C38 3.4(14) . . . . ?
O31 K2 O10 C38 -56.0(14) . . . . ?
O30 K2 O10 C38 -119.8(14) . . . . ?
O29 K2 O10 C38 175.4(14) . . . . ?
O34 K2 O10 C38 111.1(14) . . . . ?
O33 K2 O10 C38 40.4(16) . . . . ?
C97 K2 O10 C38 68.2(16) . . . . ?
C91 K2 O10 C38 -96.4(15) . . . . ?
C90 K2 O10 C38 -140.9(14) . . . . ?
C87 K2 O10 C38 153.8(14) . . . . ?
C48 C49 O12 C52 -5(3) . . . . ?
C50 C49 O12 C52 178.6(17) . . . . ?
C53 C52 O12 C49 168.9(17) . . . . ?
C55 C54 O13 C53 -178(3) . . . . ?
C52 C53 O13 C54 -130(2) . . . . ?
C57 C56 O14 C55 147(3) . . . . ?
C54 C55 O14 C56 154(4) . . . . ?
O16 C59 C58 O15 -111(2) . . . . ?
C57 O15 C58 C59 -165(4) . . . . ?
C61 C60 O16 C59 -150(5) . . . . ?
C58 C59 O16 C60 -169(6) . . . . ?
C67 C62 O17 C61 5(3) . . . . ?
C63 C62 O17 C61 -175.2(17) . . . . ?
C60 C61 O17 C62 -130(2) . . . . ?
N13 C77 O23 C76 -174.1(15) . . . . ?
N13 C77 O23 K1 -46(2) . . . . ?
C75 C76 O23 C77 -176.2(16) . . . . ?
C75 C76 O23 K1 53.8(16) . . . . ?
O35 K1 O23 C77 104.6(15) . . . . ?
O1 K1 O23 C77 -60.7(14) . . . . ?
O24 K1 O23 C77 14.9(13) . . . . ?
O28 K1 O23 C77 -156.3(15) . . . . ?
O26 K1 O23 C77 97.0(14) . . . . ?
O27 K1 O23 C77 165.6(13) . . . . ?
O25 K1 O23 C77 22.0(15) . . . . ?
O35 K1 O23 C76 -124.6(12) . . . . ?
O1 K1 O23 C76 70.1(11) . . . . ?
O24 K1 O23 C76 145.7(12) . . . . ?
O28 K1 O23 C76 -25.5(10) . . . . ?
O26 K1 O23 C76 -132.2(11) . . . . ?
O27 K1 O23 C76 -63.5(11) . . . . ?
O25 K1 O23 C76 152.8(10) . . . . ?
C80 C79 O24 N13 -174.0(16) . . . . ?
C80 C79 O24 K1 45(2) . . . . ?
C77 N13 O24 C79 172.9(17) . . . . ?
C77 N13 O24 K1 -45.3(17) . . . . ?
O35 K1 O24 C79 91.9(15) . . . . ?
O1 K1 O24 C79 -96.4(14) . . . . ?
O28 K1 O24 C79 166.7(13) . . . . ?
O26 K1 O24 C79 24.5(15) . . . . ?
O27 K1 O24 C79 83.2(16) . . . . ?
O25 K1 O24 C79 -14.9(13) . . . . ?
O23 K1 O24 C79 157.9(15) . . . . ?
O35 K1 O24 N13 -48.6(12) . . . . ?
O1 K1 O24 N13 123.2(11) . . . . ?
O28 K1 O24 N13 26.2(13) . . . . ?
O26 K1 O24 N13 -116.0(11) . . . . ?
O27 K1 O24 N13 -57.2(15) . . . . ?
O25 K1 O24 N13 -155.4(12) . . . . ?
O23 K1 O24 N13 17.4(11) . . . . ?
C82 C81 O25 C80 -175.9(16) . . . . ?
C82 C81 O25 K1 52(2) . . . . ?
C79 C80 O25 C81 -90(2) . . . . ?
C79 C80 O25 K1 40.9(18) . . . . ?
O35 K1 O25 C81 48.5(13) . . . . ?
O1 K1 O25 C81 -153.8(13) . . . . ?
O24 K1 O25 C81 118.2(13) . . . . ?
O28 K1 O25 C81 166(13) . . . . ?
O26 K1 O25 C81 -17.0(12) . . . . ?
O27 K1 O25 C81 -28.4(14) . . . . ?
O23 K1 O25 C81 111.0(13) . . . . ?
O35 K1 O25 C80 -85.0(12) . . . . ?
O1 K1 O25 C80 72.7(12) . . . . ?
O24 K1 O25 C80 -15.3(11) . . . . ?
O28 K1 O25 C80 33(14) . . . . ?
O26 K1 O25 C80 -150.4(13) . . . . ?
O27 K1 O25 C80 -161.9(11) . . . . ?
O23 K1 O25 C80 -22.5(13) . . . . ?
C84 C83 O26 C82 178.2(17) . . . . ?
C84 C83 O26 K1 -44(2) . . . . ?
C81 C82 O26 C83 -173.4(17) . . . . ?
C81 C82 O26 K1 48.0(19) . . . . ?
O35 K1 O26 C83 95.1(14) . . . . ?
O1 K1 O26 C83 -103.8(14) . . . . ?
O24 K1 O26 C83 165.3(13) . . . . ?
O28 K1 O26 C83 24.0(15) . . . . ?
O27 K1 O26 C83 13.0(13) . . . . ?
O25 K1 O26 C83 -155.9(15) . . . . ?
O23 K1 O26 C83 102.2(14) . . . . ?
O35 K1 O26 C82 -126.9(14) . . . . ?
O1 K1 O26 C82 34.1(15) . . . . ?
O24 K1 O26 C82 -56.7(14) . . . . ?
O28 K1 O26 C82 162.0(13) . . . . ?
O27 K1 O26 C82 151.0(15) . . . . ?
O25 K1 O26 C82 -17.9(13) . . . . ?
O23 K1 O26 C82 -119.8(13) . . . . ?
C86 C85 O27 C84 -178.9(15) . . . . ?
C86 C85 O27 K1 60.0(18) . . . . ?
C83 C84 O27 C85 -172.3(17) . . . . ?
C83 C84 O27 K1 -49.9(19) . . . . ?
O35 K1 O27 C85 61.9(14) . . . . ?
O1 K1 O27 C85 -109.9(13) . . . . ?
O24 K1 O27 C85 70.6(17) . . . . ?
O28 K1 O27 C85 -29.3(13) . . . . ?
O26 K1 O27 C85 140.0(15) . . . . ?
O25 K1 O27 C85 151.2(13) . . . . ?
O23 K1 O27 C85 8.4(15) . . . . ?
O35 K1 O27 C84 -58.6(12) . . . . ?
O1 K1 O27 C84 129.6(11) . . . . ?
O24 K1 O27 C84 -49.9(15) . . . . ?
O28 K1 O27 C84 -149.8(13) . . . . ?
O26 K1 O27 C84 19.5(11) . . . . ?
O25 K1 O27 C84 30.8(13) . . . . ?
O23 K1 O27 C84 -112.0(12) . . . . ?
C76 C75 O28 C86 178.5(18) . . . . ?
C76 C75 O28 K1 44(2) . . . . ?
C85 C86 O28 C75 -95(2) . . . . ?
C85 C86 O28 K1 40.7(19) . . . . ?
O35 K1 O28 C75 53.4(14) . . . . ?
O1 K1 O28 C75 -104.3(14) . . . . ?
O24 K1 O28 C75 -17.3(15) . . . . ?
O26 K1 O28 C75 118.7(13) . . . . ?
O27 K1 O28 C75 129.8(15) . . . . ?
O25 K1 O28 C75 -65(14) . . . . ?
O23 K1 O28 C75 -8.4(13) . . . . ?
O35 K1 O28 C86 -82.8(13) . . . . ?
O1 K1 O28 C86 119.5(12) . . . . ?
O24 K1 O28 C86 -153.5(12) . . . . ?
O26 K1 O28 C86 -17.5(14) . . . . ?
O27 K1 O28 C86 -6.4(12) . . . . ?
O25 K1 O28 C86 159(13) . . . . ?
O23 K1 O28 C86 -144.7(13) . . . . ?
C90 C89 O29 C87 -162(2) . . . . ?
C90 C89 O29 K2 -29(3) . . . . ?
C88 C87 O29 C89 164(3) . . . . ?
K2 C87 O29 C89 136(2) . . . . ?
C88 C87 O29 K2 28(4) . . . . ?
O10 K2 O29 C89 104.8(15) . . . . ?
O32 K2 O29 C89 -100(2) . . . . ?
O31 K2 O29 C89 8.9(18) . . . . ?
O30 K2 O29 C89 6.0(15) . . . . ?
O34 K2 O29 C89 -144.5(17) . . . . ?
O33 K2 O29 C89 -115.6(16) . . . . ?
C97 K2 O29 C89 -127.2(16) . . . . ?
C91 K2 O29 C89 8.2(16) . . . . ?
C90 K2 O29 C89 16.4(15) . . . . ?
C87 K2 O29 C89 -136(2) . . . . ?
O10 K2 O29 C87 -119.2(14) . . . . ?
O32 K2 O29 C87 36(2) . . . . ?
O31 K2 O29 C87 144.9(14) . . . . ?
O30 K2 O29 C87 142.0(16) . . . . ?
O34 K2 O29 C87 -8.6(14) . . . . ?
O33 K2 O29 C87 20.3(16) . . . . ?
C97 K2 O29 C87 8.8(15) . . . . ?
C91 K2 O29 C87 144.2(15) . . . . ?
C90 K2 O29 C87 152.4(17) . . . . ?
C89 C90 O30 C91 170(2) . . . . ?
K2 C90 O30 C91 -144(3) . . . . ?
C89 C90 O30 K2 -46(2) . . . . ?
C92 C91 O30 C90 171(3) . . . . ?
K2 C91 O30 C90 146(3) . . . . ?
C92 C91 O30 K2 25(4) . . . . ?
O10 K2 O30 C90 -78.9(15) . . . . ?
O32 K2 O30 C90 178.2(14) . . . . ?
O31 K2 O30 C90 -157.7(16) . . . . ?
O29 K2 O30 C90 19.8(14) . . . . ?
O34 K2 O30 C90 48.7(16) . . . . ?
O33 K2 O30 C90 122.0(15) . . . . ?
C97 K2 O30 C90 92.5(16) . . . . ?
C91 K2 O30 C90 -155(2) . . . . ?
C87 K2 O30 C90 33.7(15) . . . . ?
O10 K2 O30 C91 75.9(13) . . . . ?
O32 K2 O30 C91 -26.9(15) . . . . ?
O31 K2 O30 C91 -2.8(12) . . . . ?
O29 K2 O30 C91 174.7(15) . . . . ?
O34 K2 O30 C91 -156.4(13) . . . . ?
O33 K2 O30 C91 -83.1(14) . . . . ?
C97 K2 O30 C91 -112.7(15) . . . . ?
C90 K2 O30 C91 155(2) . . . . ?
C87 K2 O30 C91 -171.4(14) . . . . ?
C94 C93 O31 C92 178.4(17) . . . . ?
C94 C93 O31 K2 -41(3) . . . . ?
C91 C92 O31 C93 165(2) . . . . ?
C91 C92 O31 K2 20(2) . . . . ?
O10 K2 O31 C93 107.2(19) . . . . ?
O32 K2 O31 C93 10.9(18) . . . . ?
O30 K2 O31 C93 -145(2) . . . . ?
O29 K2 O31 C93 -148.1(18) . . . . ?
O34 K2 O31 C93 -43(3) . . . . ?
O33 K2 O31 C93 -17(2) . . . . ?
C97 K2 O31 C93 -21(2) . . . . ?
C91 K2 O31 C93 -147(2) . . . . ?
C90 K2 O31 C93 -153.2(19) . . . . ?
C87 K2 O31 C93 -125(2) . . . . ?
O10 K2 O31 C92 -117.1(13) . . . . ?
O32 K2 O31 C92 146.6(14) . . . . ?
O30 K2 O31 C92 -9.6(13) . . . . ?
O29 K2 O31 C92 -12.4(15) . . . . ?
O34 K2 O31 C92 93.0(17) . . . . ?
O33 K2 O31 C92 119.0(13) . . . . ?
C97 K2 O31 C92 114.7(14) . . . . ?
C91 K2 O31 C92 -11.3(13) . . . . ?
C90 K2 O31 C92 -17.5(13) . . . . ?
C87 K2 O31 C92 10.3(18) . . . . ?
C96 C95 O32 K2 -78(2) . . . . ?
C94 C95 O32 K2 117.4(19) . . . . ?
O10 K2 O32 C95 -175(2) . . . . ?
O31 K2 O32 C95 -91(2) . . . . ?
O30 K2 O32 C95 -66(2) . . . . ?
O29 K2 O32 C95 30(3) . . . . ?
O34 K2 O32 C95 69(2) . . . . ?
O33 K2 O32 C95 49(2) . . . . ?
C97 K2 O32 C95 59(2) . . . . ?
C91 K2 O32 C95 -77(2) . . . . ?
C90 K2 O32 C95 -65(2) . . . . ?
C87 K2 O32 C95 50(2) . . . . ?
C95 C96 O33 C97 -163(3) . . . . ?
C95 C96 O33 K2 -34(3) . . . . ?
C98 C97 O33 C96 -154(5) . . . . ?
K2 C97 O33 C96 138(4) . . . . ?
C98 C97 O33 K2 69(7) . . . . ?
O10 K2 O33 C96 -52(2) . . . . ?
O32 K2 O33 C96 4.2(19) . . . . ?
O31 K2 O33 C96 38(2) . . . . ?
O30 K2 O33 C96 103(2) . . . . ?
O29 K2 O33 C96 177(2) . . . . ?
O34 K2 O33 C96 -154(2) . . . . ?
C97 K2 O33 C96 -152(3) . . . . ?
C91 K2 O33 C96 75(2) . . . . ?
C90 K2 O33 C96 130(2) . . . . ?
C87 K2 O33 C96 -175(2) . . . . ?
O10 K2 O33 C97 99.7(15) . . . . ?
O32 K2 O33 C97 156.1(18) . . . . ?
O31 K2 O33 C97 -170.2(15) . . . . ?
O30 K2 O33 C97 -105.1(16) . . . . ?
O29 K2 O33 C97 -30.8(16) . . . . ?
O34 K2 O33 C97 -1.9(14) . . . . ?
C91 K2 O33 C97 -133.4(15) . . . . ?
C90 K2 O33 C97 -78.4(17) . . . . ?
C87 K2 O33 C97 -23.1(16) . . . . ?
C87 C88 O34 C98 -115(3) . . . . ?
C87 C88 O34 K2 25(4) . . . . ?
C97 C98 O34 C88 171(2) . . . . ?
C97 C98 O34 K2 33(2) . . . . ?
O10 K2 O34 C88 85(2) . . . . ?
O32 K2 O34 C88 -174(2) . . . . ?
O31 K2 O34 C88 -128(2) . . . . ?
O30 K2 O34 C88 -37(2) . . . . ?
O29 K2 O34 C88 -8(2) . . . . ?
O33 K2 O34 C88 -158(2) . . . . ?
C97 K2 O34 C88 -159(3) . . . . ?
C91 K2 O34 C88 -51(3) . . . . ?
C90 K2 O34 C88 -21(2) . . . . ?
C87 K2 O34 C88 -13(2) . . . . ?
O10 K2 O34 C98 -138.4(18) . . . . ?
O32 K2 O34 C98 -37.7(19) . . . . ?
O31 K2 O34 C98 8(3) . . . . ?
O30 K2 O34 C98 99.3(19) . . . . ?
O29 K2 O34 C98 128.6(19) . . . . ?
O33 K2 O34 C98 -21.5(17) . . . . ?
C97 K2 O34 C98 -22.7(17) . . . . ?
C91 K2 O34 C98 85(2) . . . . ?
C90 K2 O34 C98 115.5(18) . . . . ?
C87 K2 O34 C98 123(2) . . . . ?

_diffrn_measured_fraction_theta_max 0.992
_diffrn_reflns_theta_full        25.15
_diffrn_measured_fraction_theta_full 0.992
_refine_diff_density_max         0.880
_refine_diff_density_min         -0.829
_refine_diff_density_rms         0.095
####################################################################### 
# 
# 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_06
_database_code_depnum_ccdc_archive 'CCDC 1456036'
_audit_update_record             
;
2016-02-26 deposited with the CCDC.
2016-04-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C50 H75 Cl N10 O14'
_chemical_formula_weight         1075.65

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   Cc

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

_cell_length_a                   20.611(5)
_cell_length_b                   31.842(8)
_cell_length_c                   8.872(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 104.307(5)
_cell_angle_gamma                90.00
_cell_volume                     5642(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    3719
_cell_measurement_theta_min      2.17
_cell_measurement_theta_max      22.69

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.21
_exptl_crystal_density_meas      none
_exptl_crystal_density_diffrn    1.266
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2296
_exptl_absorpt_coefficient_mu    0.138
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9623
_exptl_absorpt_correction_T_max  0.9715
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean none
_diffrn_standards_number         none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_decay_%        none
_diffrn_reflns_number            14335
_diffrn_reflns_av_R_equivalents  0.0408
_diffrn_reflns_av_sigmaI/netI    0.0597
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         2.04
_diffrn_reflns_theta_max         25.50
_reflns_number_total             7028
_reflns_number_gt                5904
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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)+(0.0968P)²+0.0000P] 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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.74(8)
_refine_ls_number_reflns         7028
_refine_ls_number_parameters     683
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0613
_refine_ls_R_factor_gt           0.0474
_refine_ls_wR_factor_ref         0.1475
_refine_ls_wR_factor_gt          0.1296
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_restrained_S_all      1.028
_refine_ls_shift/su_max          0.019
_refine_ls_shift/su_mean         0.004

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
Cl1 Cl 0.41860(5) 0.10281(3) 0.01075(11) 0.0315(2) Uani 1 1 d . . .
N1 N 0.36999(16) 0.01022(10) 0.7548(4) 0.0234(7) Uani 1 1 d . . .
H1 H 0.3729 0.0097 0.8531 0.028 Uiso 1 1 calc R . .
N2 N 0.48578(17) 0.01255(9) 0.8163(4) 0.0237(7) Uani 1 1 d . . .
H2 H 0.4853 0.0107 0.9127 0.028 Uiso 1 1 calc R . .
N3 N 0.55380(16) 0.08766(10) 0.8534(4) 0.0239(7) Uani 1 1 d . . .
H3A H 0.5187 0.0820 0.8855 0.029 Uiso 1 1 calc R . .
N4 N 0.53063(17) 0.15414(9) 0.9178(4) 0.0262(7) Uani 1 1 d . . .
H4A H 0.4956 0.1423 0.9345 0.031 Uiso 1 1 calc R . .
N5 N 0.28976(18) 0.08173(10) 0.7047(4) 0.0291(8) Uani 1 1 d . . .
H5A H 0.3196 0.0787 0.7908 0.035 Uiso 1 1 calc R . .
N6 N 0.3016(2) 0.15193(10) 0.7640(4) 0.0341(8) Uani 1 1 d . . .
H6A H 0.3266 0.1436 0.8515 0.041 Uiso 1 1 calc R . .
N7 N 0.0323(2) 0.30729(11) 0.9350(4) 0.0340(8) Uani 1 1 d . . .
N8 N 0.3157(2) 0.38381(14) 0.1139(5) 0.0471(10) Uani 1 1 d . . .
N9 N 0.4720(3) 0.38683(16) 0.5468(6) 0.0572(13) Uani 1 1 d . . .
N10 N 0.1540(3) 0.14026(18) 0.0672(6) 0.0687(14) Uani 1 1 d . . .
O1 O 0.42656(13) 0.01637(9) 0.5649(3) 0.0271(6) Uani 1 1 d . . .
O2 O 0.62823(14) 0.14122(8) 0.8461(3) 0.0277(6) Uani 1 1 d . . .
O3 O 0.22987(16) 0.13094(9) 0.5380(4) 0.0408(8) Uani 1 1 d . . .
O4 O 0.53035(14) 0.32601(8) 1.0419(4) 0.0321(7) Uani 1 1 d . . .
O5 O 0.54297(16) 0.41417(8) 1.0267(4) 0.0347(7) Uani 1 1 d . . .
O6 O 0.42477(16) 0.45955(9) 0.8603(4) 0.0373(7) Uani 1 1 d . . .
O7 O 0.33372(15) 0.41121(9) 0.6382(4) 0.0372(7) Uani 1 1 d . . .
O8 O 0.28879(16) 0.32637(9) 0.6878(4) 0.0357(7) Uani 1 1 d . . .
O10 O 0.3028(3) 0.41837(15) 0.1561(7) 0.0970(18) Uani 1 1 d . . .
O11 O 0.4402(3) 0.3704(2) 0.4288(5) 0.0989(18) Uani 1 1 d . . .
O13 O 0.1971(3) 0.14681(19) -0.0041(8) 0.1049(19) Uani 1 1 d . . .
O14 O 0.0990(3) 0.15719(15) 0.0310(6) 0.0821(13) Uani 1 1 d . . .
O15 O 0.2866(2) 0.35166(14) 0.1339(5) 0.0637(11) Uani 1 1 d . . .
O16 O 0.5041(3) 0.41970(14) 0.5501(7) 0.0891(16) Uani 1 1 d . . .
C1 C 0.42644(19) 0.01271(11) 0.7034(4) 0.0207(8) Uani 1 1 d . . .
C2 C 0.54839(19) 0.01546(11) 0.7743(4) 0.0204(8) Uani 1 1 d . . .
C3 C 0.5736(2) -0.01907(12) 0.7102(5) 0.0260(9) Uani 1 1 d . . .
H3 H 0.5510 -0.0446 0.7014 0.031 Uiso 1 1 calc R . .
C4 C 0.6317(2) -0.01567(13) 0.6597(5) 0.0276(9) Uani 1 1 d . . .
H4 H 0.6477 -0.0386 0.6147 0.033 Uiso 1 1 calc R . .
C5 C 0.6659(2) 0.02211(12) 0.6768(5) 0.0296(9) Uani 1 1 d . . .
H5 H 0.7053 0.0243 0.6442 0.035 Uiso 1 1 calc R . .
C6 C 0.6422(2) 0.05686(13) 0.7419(5) 0.0270(9) Uani 1 1 d . . .
H6 H 0.6661 0.0819 0.7545 0.032 Uiso 1 1 calc R . .
C7 C 0.5820(2) 0.05392(12) 0.7886(4) 0.0235(8) Uani 1 1 d . . .
C8 C 0.30561(19) 0.00844(12) 0.6481(5) 0.0242(8) Uani 1 1 d . . .
C9 C 0.2846(2) -0.02811(14) 0.5695(5) 0.0327(10) Uani 1 1 d . . .
H9 H 0.3120 -0.0517 0.5863 0.039 Uiso 1 1 calc R . .
C10 C 0.2216(2) -0.02978(15) 0.4636(5) 0.0378(11) Uani 1 1 d . . .
H10 H 0.2072 -0.0544 0.4089 0.045 Uiso 1 1 calc R . .
C11 C 0.1818(2) 0.00456(15) 0.4418(6) 0.0393(11) Uani 1 1 d . . .
H11 H 0.1399 0.0030 0.3723 0.047 Uiso 1 1 calc R . .
C12 C 0.2015(2) 0.04220(14) 0.5200(5) 0.0334(10) Uani 1 1 d . . .
H12 H 0.1729 0.0652 0.5045 0.040 Uiso 1 1 calc R . .
C13 C 0.2652(2) 0.04471(13) 0.6224(5) 0.0268(9) Uani 1 1 d . . .
C14 C 0.5759(2) 0.12871(12) 0.8715(4) 0.0239(9) Uani 1 1 d . . .
C15 C 0.2704(2) 0.12201(14) 0.6601(5) 0.0301(9) Uani 1 1 d . . .
C16 C 0.5365(2) 0.19859(11) 0.9410(4) 0.0232(8) Uani 1 1 d . . .
C17 C 0.5959(2) 0.21930(11) 1.0013(4) 0.0235(8) Uani 1 1 d . . .
H17 H 0.6360 0.2045 1.0219 0.028 Uiso 1 1 calc R . .
C18 C 0.5966(2) 0.26237(12) 1.0320(5) 0.0251(8) Uani 1 1 d . . .
H18 H 0.6371 0.2762 1.0702 0.030 Uiso 1 1 calc R . .
C19 C 0.5374(2) 0.28440(12) 1.0056(5) 0.0266(9) Uani 1 1 d . . .
C20 C 0.4773(2) 0.26418(13) 0.9384(5) 0.0265(9) Uani 1 1 d . . .
H20 H 0.4373 0.2791 0.9150 0.032 Uiso 1 1 calc R . .
C21 C 0.4776(2) 0.22155(12) 0.9067(4) 0.0250(8) Uani 1 1 d . . .
H21 H 0.4374 0.2081 0.8615 0.030 Uiso 1 1 calc R . .
C22 C 0.2932(2) 0.22267(13) 0.8592(5) 0.0310(9) Uani 1 1 d . . .
H22 H 0.2932 0.2114 0.9559 0.037 Uiso 1 1 calc R . .
C23 C 0.2955(2) 0.19557(13) 0.7367(5) 0.0296(9) Uani 1 1 d . . .
C24 C 0.2943(2) 0.21356(14) 0.5934(5) 0.0335(10) Uani 1 1 d . . .
H24 H 0.2946 0.1962 0.5091 0.040 Uiso 1 1 calc R . .
C25 C 0.2926(2) 0.25686(13) 0.5730(5) 0.0310(9) Uani 1 1 d . . .
H25 H 0.2928 0.2682 0.4766 0.037 Uiso 1 1 calc R . .
C26 C 0.2908(2) 0.28321(13) 0.6975(5) 0.0298(9) Uani 1 1 d . . .
C27 C 0.5903(2) 0.34787(13) 1.1181(6) 0.0361(10) Uani 1 1 d . . .
H27A H 0.6196 0.3507 1.0483 0.043 Uiso 1 1 calc R . .
H27B H 0.6139 0.3324 1.2093 0.043 Uiso 1 1 calc R . .
C28 C 0.5709(3) 0.39060(13) 1.1648(6) 0.0387(11) Uani 1 1 d . . .
H28A H 0.5383 0.3879 1.2265 0.046 Uiso 1 1 calc R . .
H28B H 0.6100 0.4049 1.2270 0.046 Uiso 1 1 calc R . .
C29 C 0.5263(3) 0.45606(13) 1.0608(6) 0.0382(11) Uani 1 1 d . . .
H29A H 0.5666 0.4715 1.1094 0.046 Uiso 1 1 calc R . .
H29B H 0.4974 0.4556 1.1321 0.046 Uiso 1 1 calc R . .
C30 C 0.4910(2) 0.47713(13) 0.9115(6) 0.0388(11) Uani 1 1 d . . .
H30A H 0.4882 0.5071 0.9279 0.047 Uiso 1 1 calc R . .
H30B H 0.5158 0.4726 0.8330 0.047 Uiso 1 1 calc R . .
C31 C 0.3887(3) 0.47657(14) 0.7143(6) 0.0426(12) Uani 1 1 d . . .
H31A H 0.4143 0.4727 0.6372 0.051 Uiso 1 1 calc R . .
H31B H 0.3817 0.5064 0.7251 0.051 Uiso 1 1 calc R . .
C32 C 0.3234(2) 0.45493(13) 0.6633(7) 0.0438(12) Uani 1 1 d . . .
H32A H 0.2984 0.4580 0.7421 0.053 Uiso 1 1 calc R . .
H32B H 0.2975 0.4675 0.5678 0.053 Uiso 1 1 calc R . .
C33 C 0.2747(2) 0.39188(14) 0.5505(6) 0.0370(10) Uani 1 1 d . . .
H33A H 0.2625 0.4040 0.4470 0.044 Uiso 1 1 calc R . .
H33B H 0.2383 0.3970 0.5998 0.044 Uiso 1 1 calc R . .
C34 C 0.2850(2) 0.34523(14) 0.5388(5) 0.0361(10) Uani 1 1 d . . .
H34A H 0.2480 0.3332 0.4614 0.043 Uiso 1 1 calc R . .
H34B H 0.3260 0.3399 0.5071 0.043 Uiso 1 1 calc R . .
C35 C 0.0671(2) 0.33393(14) 0.8358(5) 0.0347(10) Uani 1 1 d . . .
H35A H 0.0330 0.3467 0.7531 0.042 Uiso 1 1 calc R . .
H35B H 0.0935 0.3155 0.7875 0.042 Uiso 1 1 calc R . .
C36 C 0.1131(2) 0.36901(15) 0.9216(5) 0.0376(10) Uani 1 1 d . . .
H36A H 0.0865 0.3926 0.9407 0.045 Uiso 1 1 calc R . .
H36B H 0.1394 0.3588 1.0209 0.045 Uiso 1 1 calc R . .
C37 C 0.1591(3) 0.38270(16) 0.8206(6) 0.0416(11) Uani 1 1 d . . .
H37A H 0.1896 0.3604 0.8147 0.062 Uiso 1 1 calc R . .
H37B H 0.1838 0.4071 0.8653 0.062 Uiso 1 1 calc R . .
H37C H 0.1328 0.3892 0.7180 0.062 Uiso 1 1 calc R . .
C38 C -0.0125(2) 0.33476(15) 1.0069(5) 0.0387(11) Uani 1 1 d . . .
H38A H -0.0264 0.3185 1.0859 0.046 Uiso 1 1 calc R . .
H38B H 0.0139 0.3582 1.0587 0.046 Uiso 1 1 calc R . .
C39 C -0.0747(3) 0.35202(18) 0.8945(6) 0.0527(14) Uani 1 1 d . . .
H39A H -0.0629 0.3637 0.8039 0.063 Uiso 1 1 calc R . .
H39B H -0.1068 0.3296 0.8600 0.063 Uiso 1 1 calc R . .
C40 C -0.1051(3) 0.38548(19) 0.9747(9) 0.0686(18) Uani 1 1 d . . .
H40A H -0.1171 0.3736 1.0636 0.103 Uiso 1 1 calc R . .
H40B H -0.1444 0.3965 0.9040 0.103 Uiso 1 1 calc R . .
H40C H -0.0733 0.4077 1.0079 0.103 Uiso 1 1 calc R . .
C41 C -0.0080(3) 0.27478(16) 0.8291(6) 0.0430(12) Uani 1 1 d . . .
H41A H 0.0223 0.2588 0.7830 0.052 Uiso 1 1 calc R . .
H41B H -0.0392 0.2892 0.7453 0.052 Uiso 1 1 calc R . .
C42 C -0.0475(3) 0.24396(17) 0.9030(7) 0.0545(14) Uani 1 1 d . . .
H42A H -0.0709 0.2589 0.9690 0.065 Uiso 1 1 calc R . .
H42B H -0.0174 0.2238 0.9665 0.065 Uiso 1 1 calc R . .
C43 C -0.0981(4) 0.2211(2) 0.7719(7) 0.075(2) Uani 1 1 d . . .
H43A H -0.1282 0.2412 0.7108 0.112 Uiso 1 1 calc R . .
H43B H -0.1231 0.2012 0.8164 0.112 Uiso 1 1 calc R . .
H43C H -0.0746 0.2066 0.7067 0.112 Uiso 1 1 calc R . .
C44 C 0.0823(3) 0.28637(14) 1.0685(5) 0.0379(11) Uani 1 1 d . . .
H44A H 0.0578 0.2676 1.1207 0.045 Uiso 1 1 calc R . .
H44B H 0.1023 0.3080 1.1425 0.045 Uiso 1 1 calc R . .
C47 C 0.2911(2) 0.26551(12) 0.8404(5) 0.0302(9) Uani 1 1 d . . .
H47 H 0.2898 0.2828 0.9242 0.036 Uiso 1 1 calc R . .
C48 C 0.1391(3) 0.26118(17) 1.0273(6) 0.0531(14) Uani 1 1 d . . .
H48A H 0.1206 0.2373 0.9628 0.064 Uiso 1 1 calc R . .
H48B H 0.1625 0.2788 0.9686 0.064 Uiso 1 1 calc R . .
C49 C 0.1875(4) 0.2460(2) 1.1730(8) 0.0684(17) Uani 1 1 d . . .
H49A H 0.2082 0.2696 1.2329 0.103 Uiso 1 1 calc R . .
H49B H 0.2212 0.2289 1.1457 0.103 Uiso 1 1 calc R . .
H49C H 0.1638 0.2297 1.2333 0.103 Uiso 1 1 calc R . .
C50 C 0.1689(5) 0.1083(3) 0.1947(8) 0.099(3) Uani 1 1 d . . .
H50A H 0.1586 0.1198 0.2862 0.148 Uiso 1 1 calc R . .
H50B H 0.2154 0.1009 0.2175 0.148 Uiso 1 1 calc R . .
H50C H 0.1421 0.0837 0.1623 0.148 Uiso 1 1 calc R . .
C51 C 0.4767(3) 0.36594(16) 0.6954(6) 0.0456(12) Uani 1 1 d . . .
H51A H 0.4325 0.3613 0.7093 0.068 Uiso 1 1 calc R . .
H51B H 0.5016 0.3833 0.7783 0.068 Uiso 1 1 calc R . .
H51C H 0.4991 0.3395 0.6965 0.068 Uiso 1 1 calc R . .
C55 C 0.3684(3) 0.38045(16) 0.0288(6) 0.0485(13) Uani 1 1 d . . .
H55A H 0.3806 0.4080 0.0020 0.073 Uiso 1 1 calc R . .
H55B H 0.3520 0.3643 -0.0642 0.073 Uiso 1 1 calc R . .
H55C H 0.4069 0.3668 0.0933 0.073 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 C1 1.353(5) . ?
N1 C8 1.428(5) . ?
N1 H1 0.8600 . ?
N2 C1 1.376(5) . ?
N2 C2 1.432(5) . ?
N2 H2 0.8600 . ?
N3 C14 1.380(5) . ?
N3 C7 1.410(5) . ?
N3 H3A 0.8600 . ?
N4 C14 1.372(5) . ?
N4 C16 1.431(5) . ?
N4 H4A 0.8600 . ?
N5 C15 1.372(6) . ?
N5 C13 1.413(5) . ?
N5 H5A 0.8600 . ?
N6 C15 1.371(6) . ?
N6 C23 1.411(5) . ?
N6 H6A 0.8600 . ?
N7 C41 1.503(6) . ?
N7 C35 1.523(5) . ?
N7 C44 1.518(6) . ?
N7 C38 1.521(6) . ?
N8 O10 1.213(6) . ?
N8 O15 1.222(6) . ?
N8 C55 1.471(7) . ?
N9 O11 1.208(7) . ?
N9 O16 1.234(7) . ?
N9 C51 1.459(7) . ?
N10 O13 1.229(8) . ?
N10 O14 1.225(7) . ?
N10 C50 1.496(9) . ?
O1 C1 1.235(5) . ?
O2 C14 1.222(5) . ?
O3 C15 1.227(5) . ?
O4 C19 1.380(5) . ?
O4 C27 1.434(5) . ?
O5 C29 1.429(5) . ?
O5 C28 1.431(6) . ?
O6 C31 1.431(6) . ?
O6 C30 1.442(6) . ?
O7 C33 1.413(6) . ?
O7 C32 1.434(5) . ?
O8 C26 1.377(5) . ?
O8 C34 1.436(5) . ?
C2 C3 1.395(5) . ?
C2 C7 1.398(5) . ?
C3 C4 1.383(6) . ?
C3 H3 0.9300 . ?
C4 C5 1.383(6) . ?
C4 H4 0.9300 . ?
C5 C6 1.392(6) . ?
C5 H5 0.9300 . ?
C6 C7 1.403(6) . ?
C6 H6 0.9300 . ?
C8 C9 1.371(6) . ?
C8 C13 1.409(6) . ?
C9 C10 1.404(6) . ?
C9 H9 0.9300 . ?
C10 C11 1.351(7) . ?
C10 H10 0.9300 . ?
C11 C12 1.394(6) . ?
C11 H11 0.9300 . ?
C12 C13 1.403(6) . ?
C12 H12 0.9300 . ?
C16 C17 1.377(6) . ?
C16 C21 1.385(6) . ?
C17 C18 1.398(5) . ?
C17 H17 0.9300 . ?
C18 C19 1.376(6) . ?
C18 H18 0.9300 . ?
C19 C20 1.392(6) . ?
C20 C21 1.387(6) . ?
C20 H20 0.9300 . ?
C21 H21 0.9300 . ?
C22 C47 1.374(6) . ?
C22 C23 1.398(6) . ?
C22 H22 0.9300 . ?
C23 C24 1.390(6) . ?
C24 C25 1.390(6) . ?
C24 H24 0.9300 . ?
C25 C26 1.395(6) . ?
C25 H25 0.9300 . ?
C26 C47 1.387(6) . ?
C27 C28 1.505(6) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C29 C30 1.502(7) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C31 C32 1.481(7) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C33 C34 1.508(6) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C35 C36 1.540(6) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C36 C37 1.519(7) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C38 C39 1.519(7) . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C39 C40 1.502(8) . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C41 C42 1.523(7) . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C42 C43 1.541(8) . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C44 C48 1.537(7) . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C47 H47 0.9300 . ?
C48 C49 1.503(8) . ?
C48 H48A 0.9700 . ?
C48 H48B 0.9700 . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 0.9600 . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
C55 H55A 0.9600 . ?
C55 H55B 0.9600 . ?
C55 H55C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 N1 C8 121.0(3) . . ?
C1 N1 H1 119.5 . . ?
C8 N1 H1 119.5 . . ?
C1 N2 C2 120.4(3) . . ?
C1 N2 H2 119.8 . . ?
C2 N2 H2 119.8 . . ?
C14 N3 C7 127.7(3) . . ?
C14 N3 H3A 116.2 . . ?
C7 N3 H3A 116.2 . . ?
C14 N4 C16 126.0(3) . . ?
C14 N4 H4A 117.0 . . ?
C16 N4 H4A 117.0 . . ?
C15 N5 C13 126.1(4) . . ?
C15 N5 H5A 116.9 . . ?
C13 N5 H5A 116.9 . . ?
C15 N6 C23 124.2(4) . . ?
C15 N6 H6A 117.9 . . ?
C23 N6 H6A 117.9 . . ?
C41 N7 C35 106.8(3) . . ?
C41 N7 C44 110.4(4) . . ?
C35 N7 C44 111.7(4) . . ?
C41 N7 C38 111.1(4) . . ?
C35 N7 C38 110.1(3) . . ?
C44 N7 C38 106.9(3) . . ?
O10 N8 O15 124.2(5) . . ?
O10 N8 C55 118.1(5) . . ?
O15 N8 C55 117.7(4) . . ?
O11 N9 O16 124.1(5) . . ?
O11 N9 C51 119.1(6) . . ?
O16 N9 C51 116.7(5) . . ?
O13 N10 O14 122.1(6) . . ?
O13 N10 C50 117.7(7) . . ?
O14 N10 C50 120.1(6) . . ?
C19 O4 C27 116.7(3) . . ?
C29 O5 C28 112.1(3) . . ?
C31 O6 C30 112.2(3) . . ?
C33 O7 C32 111.5(3) . . ?
C26 O8 C34 118.0(3) . . ?
O1 C1 N1 123.6(3) . . ?
O1 C1 N2 120.3(3) . . ?
N1 C1 N2 116.0(3) . . ?
C3 C2 C7 120.1(4) . . ?
C3 C2 N2 120.3(3) . . ?
C7 C2 N2 119.5(3) . . ?
C4 C3 C2 120.6(4) . . ?
C4 C3 H3 119.7 . . ?
C2 C3 H3 119.7 . . ?
C5 C4 C3 119.4(4) . . ?
C5 C4 H4 120.3 . . ?
C3 C4 H4 120.3 . . ?
C4 C5 C6 121.0(4) . . ?
C4 C5 H5 119.5 . . ?
C6 C5 H5 119.5 . . ?
C5 C6 C7 119.7(4) . . ?
C5 C6 H6 120.1 . . ?
C7 C6 H6 120.1 . . ?
C2 C7 C6 119.1(3) . . ?
C2 C7 N3 117.3(3) . . ?
C6 C7 N3 123.6(3) . . ?
C9 C8 C13 120.9(4) . . ?
C9 C8 N1 119.7(4) . . ?
C13 C8 N1 119.3(3) . . ?
C8 C9 C10 119.8(4) . . ?
C8 C9 H9 120.1 . . ?
C10 C9 H9 120.1 . . ?
C11 C10 C9 119.6(4) . . ?
C11 C10 H10 120.2 . . ?
C9 C10 H10 120.2 . . ?
C10 C11 C12 122.2(4) . . ?
C10 C11 H11 118.9 . . ?
C12 C11 H11 118.9 . . ?
C11 C12 C13 118.8(4) . . ?
C11 C12 H12 120.6 . . ?
C13 C12 H12 120.6 . . ?
C12 C13 C8 118.6(4) . . ?
C12 C13 N5 122.7(4) . . ?
C8 C13 N5 118.6(4) . . ?
O2 C14 N4 124.0(3) . . ?
O2 C14 N3 124.6(3) . . ?
N4 C14 N3 111.4(3) . . ?
O3 C15 N5 123.9(4) . . ?
O3 C15 N6 122.5(4) . . ?
N5 C15 N6 113.6(4) . . ?
C17 C16 C21 118.7(3) . . ?
C17 C16 N4 124.4(4) . . ?
C21 C16 N4 116.9(4) . . ?
C16 C17 C18 120.7(4) . . ?
C16 C17 H17 119.6 . . ?
C18 C17 H17 119.6 . . ?
C19 C18 C17 120.1(4) . . ?
C19 C18 H18 120.0 . . ?
C17 C18 H18 120.0 . . ?
C18 C19 O4 126.1(4) . . ?
C18 C19 C20 119.6(4) . . ?
O4 C19 C20 114.2(4) . . ?
C21 C20 C19 119.5(4) . . ?
C21 C20 H20 120.3 . . ?
C19 C20 H20 120.3 . . ?
C16 C21 C20 121.3(4) . . ?
C16 C21 H21 119.4 . . ?
C20 C21 H21 119.4 . . ?
C47 C22 C23 121.7(4) . . ?
C47 C22 H22 119.2 . . ?
C23 C22 H22 119.2 . . ?
C24 C23 C22 117.4(4) . . ?
C24 C23 N6 122.9(4) . . ?
C22 C23 N6 119.6(4) . . ?
C23 C24 C25 121.5(4) . . ?
C23 C24 H24 119.3 . . ?
C25 C24 H24 119.3 . . ?
C26 C25 C24 119.9(4) . . ?
C26 C25 H25 120.0 . . ?
C24 C25 H25 120.0 . . ?
O8 C26 C25 123.9(4) . . ?
O8 C26 C47 117.1(4) . . ?
C25 C26 C47 119.0(4) . . ?
O4 C27 C28 108.2(4) . . ?
O4 C27 H27A 110.1 . . ?
C28 C27 H27A 110.1 . . ?
O4 C27 H27B 110.1 . . ?
C28 C27 H27B 110.1 . . ?
H27A C27 H27B 108.4 . . ?
O5 C28 C27 108.4(4) . . ?
O5 C28 H28A 110.0 . . ?
C27 C28 H28A 110.0 . . ?
O5 C28 H28B 110.0 . . ?
C27 C28 H28B 110.0 . . ?
H28A C28 H28B 108.4 . . ?
O5 C29 C30 108.7(4) . . ?
O5 C29 H29A 110.0 . . ?
C30 C29 H29A 110.0 . . ?
O5 C29 H29B 110.0 . . ?
C30 C29 H29B 110.0 . . ?
H29A C29 H29B 108.3 . . ?
O6 C30 C29 108.6(4) . . ?
O6 C30 H30A 110.0 . . ?
C29 C30 H30A 110.0 . . ?
O6 C30 H30B 110.0 . . ?
C29 C30 H30B 110.0 . . ?
H30A C30 H30B 108.4 . . ?
O6 C31 C32 109.3(4) . . ?
O6 C31 H31A 109.8 . . ?
C32 C31 H31A 109.8 . . ?
O6 C31 H31B 109.8 . . ?
C32 C31 H31B 109.8 . . ?
H31A C31 H31B 108.3 . . ?
O7 C32 C31 109.9(4) . . ?
O7 C32 H32A 109.7 . . ?
C31 C32 H32A 109.7 . . ?
O7 C32 H32B 109.7 . . ?
C31 C32 H32B 109.7 . . ?
H32A C32 H32B 108.2 . . ?
O7 C33 C34 110.5(4) . . ?
O7 C33 H33A 109.5 . . ?
C34 C33 H33A 109.5 . . ?
O7 C33 H33B 109.5 . . ?
C34 C33 H33B 109.5 . . ?
H33A C33 H33B 108.1 . . ?
O8 C34 C33 109.0(4) . . ?
O8 C34 H34A 109.9 . . ?
C33 C34 H34A 109.9 . . ?
O8 C34 H34B 109.9 . . ?
C33 C34 H34B 109.9 . . ?
H34A C34 H34B 108.3 . . ?
N7 C35 C36 116.0(3) . . ?
N7 C35 H35A 108.3 . . ?
C36 C35 H35A 108.3 . . ?
N7 C35 H35B 108.3 . . ?
C36 C35 H35B 108.3 . . ?
H35A C35 H35B 107.4 . . ?
C37 C36 C35 108.3(4) . . ?
C37 C36 H36A 110.0 . . ?
C35 C36 H36A 110.0 . . ?
C37 C36 H36B 110.0 . . ?
C35 C36 H36B 110.0 . . ?
H36A C36 H36B 108.4 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C39 C38 N7 115.7(4) . . ?
C39 C38 H38A 108.4 . . ?
N7 C38 H38A 108.4 . . ?
C39 C38 H38B 108.4 . . ?
N7 C38 H38B 108.4 . . ?
H38A C38 H38B 107.4 . . ?
C40 C39 C38 109.2(5) . . ?
C40 C39 H39A 109.8 . . ?
C38 C39 H39A 109.8 . . ?
C40 C39 H39B 109.8 . . ?
C38 C39 H39B 109.8 . . ?
H39A C39 H39B 108.3 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
N7 C41 C42 116.5(4) . . ?
N7 C41 H41A 108.2 . . ?
C42 C41 H41A 108.2 . . ?
N7 C41 H41B 108.2 . . ?
C42 C41 H41B 108.2 . . ?
H41A C41 H41B 107.3 . . ?
C41 C42 C43 108.3(4) . . ?
C41 C42 H42A 110.0 . . ?
C43 C42 H42A 110.0 . . ?
C41 C42 H42B 110.0 . . ?
C43 C42 H42B 110.0 . . ?
H42A C42 H42B 108.4 . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
N7 C44 C48 117.0(4) . . ?
N7 C44 H44A 108.0 . . ?
C48 C44 H44A 108.0 . . ?
N7 C44 H44B 108.0 . . ?
C48 C44 H44B 108.0 . . ?
H44A C44 H44B 107.3 . . ?
C22 C47 C26 120.5(4) . . ?
C22 C47 H47 119.8 . . ?
C26 C47 H47 119.8 . . ?
C49 C48 C44 110.2(4) . . ?
C49 C48 H48A 109.6 . . ?
C44 C48 H48A 109.6 . . ?
C49 C48 H48B 109.6 . . ?
C44 C48 H48B 109.6 . . ?
H48A C48 H48B 108.1 . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
N10 C50 H50A 109.5 . . ?
N10 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
N10 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
N9 C51 H51A 109.5 . . ?
N9 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
N9 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
N8 C55 H55A 109.5 . . ?
N8 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
N8 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C8 N1 C1 O1 4.9(6) . . . . ?
C8 N1 C1 N2 -177.5(3) . . . . ?
C2 N2 C1 O1 -1.7(5) . . . . ?
C2 N2 C1 N1 -179.4(3) . . . . ?
C1 N2 C2 C3 -74.8(5) . . . . ?
C1 N2 C2 C7 101.2(4) . . . . ?
C7 C2 C3 C4 -0.3(6) . . . . ?
N2 C2 C3 C4 175.6(3) . . . . ?
C2 C3 C4 C5 1.6(6) . . . . ?
C3 C4 C5 C6 -0.9(6) . . . . ?
C4 C5 C6 C7 -1.2(6) . . . . ?
C3 C2 C7 C6 -1.8(5) . . . . ?
N2 C2 C7 C6 -177.8(3) . . . . ?
C3 C2 C7 N3 179.6(3) . . . . ?
N2 C2 C7 N3 3.7(5) . . . . ?
C5 C6 C7 C2 2.5(6) . . . . ?
C5 C6 C7 N3 -179.0(4) . . . . ?
C14 N3 C7 C2 -176.4(4) . . . . ?
C14 N3 C7 C6 5.2(6) . . . . ?
C1 N1 C8 C9 75.5(5) . . . . ?
C1 N1 C8 C13 -103.0(4) . . . . ?
C13 C8 C9 C10 -1.0(6) . . . . ?
N1 C8 C9 C10 -179.5(4) . . . . ?
C8 C9 C10 C11 -0.9(7) . . . . ?
C9 C10 C11 C12 0.7(7) . . . . ?
C10 C11 C12 C13 1.3(7) . . . . ?
C11 C12 C13 C8 -3.0(6) . . . . ?
C11 C12 C13 N5 179.0(4) . . . . ?
C9 C8 C13 C12 3.0(6) . . . . ?
N1 C8 C13 C12 -178.6(4) . . . . ?
C9 C8 C13 N5 -179.0(4) . . . . ?
N1 C8 C13 N5 -0.5(5) . . . . ?
C15 N5 C13 C12 -25.9(6) . . . . ?
C15 N5 C13 C8 156.2(4) . . . . ?
C16 N4 C14 O2 1.1(6) . . . . ?
C16 N4 C14 N3 -177.2(3) . . . . ?
C7 N3 C14 O2 -7.3(6) . . . . ?
C7 N3 C14 N4 171.1(3) . . . . ?
C13 N5 C15 O3 -2.3(7) . . . . ?
C13 N5 C15 N6 178.8(4) . . . . ?
C23 N6 C15 O3 -5.9(7) . . . . ?
C23 N6 C15 N5 173.0(4) . . . . ?
C14 N4 C16 C17 -36.5(6) . . . . ?
C14 N4 C16 C21 146.8(4) . . . . ?
C21 C16 C17 C18 2.0(6) . . . . ?
N4 C16 C17 C18 -174.8(4) . . . . ?
C16 C17 C18 C19 1.6(6) . . . . ?
C17 C18 C19 O4 174.6(4) . . . . ?
C17 C18 C19 C20 -4.4(6) . . . . ?
C27 O4 C19 C18 -1.8(6) . . . . ?
C27 O4 C19 C20 177.1(4) . . . . ?
C18 C19 C20 C21 3.4(6) . . . . ?
O4 C19 C20 C21 -175.6(3) . . . . ?
C17 C16 C21 C20 -2.9(6) . . . . ?
N4 C16 C21 C20 174.1(3) . . . . ?
C19 C20 C21 C16 0.2(6) . . . . ?
C47 C22 C23 C24 -1.1(6) . . . . ?
C47 C22 C23 N6 176.2(4) . . . . ?
C15 N6 C23 C24 -39.8(6) . . . . ?
C15 N6 C23 C22 143.0(4) . . . . ?
C22 C23 C24 C25 1.6(7) . . . . ?
N6 C23 C24 C25 -175.7(4) . . . . ?
C23 C24 C25 C26 -1.2(7) . . . . ?
C34 O8 C26 C25 3.2(6) . . . . ?
C34 O8 C26 C47 -176.8(4) . . . . ?
C24 C25 C26 O8 -179.7(4) . . . . ?
C24 C25 C26 C47 0.4(6) . . . . ?
C19 O4 C27 C28 -173.1(3) . . . . ?
C29 O5 C28 C27 -177.0(4) . . . . ?
O4 C27 C28 O5 -66.1(5) . . . . ?
C28 O5 C29 C30 -174.3(4) . . . . ?
C31 O6 C30 C29 -177.3(4) . . . . ?
O5 C29 C30 O6 72.3(5) . . . . ?
C30 O6 C31 C32 175.8(4) . . . . ?
C33 O7 C32 C31 -163.9(4) . . . . ?
O6 C31 C32 O7 -63.0(5) . . . . ?
C32 O7 C33 C34 -174.6(4) . . . . ?
C26 O8 C34 C33 173.0(4) . . . . ?
O7 C33 C34 O8 71.4(5) . . . . ?
C41 N7 C35 C36 -178.5(4) . . . . ?
C44 N7 C35 C36 -57.7(5) . . . . ?
C38 N7 C35 C36 60.8(5) . . . . ?
N7 C35 C36 C37 162.5(4) . . . . ?
C41 N7 C38 C39 -47.9(5) . . . . ?
C35 N7 C38 C39 70.1(5) . . . . ?
C44 N7 C38 C39 -168.5(4) . . . . ?
N7 C38 C39 C40 -167.7(4) . . . . ?
C35 N7 C41 C42 179.8(5) . . . . ?
C44 N7 C41 C42 58.2(6) . . . . ?
C38 N7 C41 C42 -60.2(6) . . . . ?
N7 C41 C42 C43 166.0(5) . . . . ?
C41 N7 C44 C48 66.6(5) . . . . ?
C35 N7 C44 C48 -52.0(5) . . . . ?
C38 N7 C44 C48 -172.4(4) . . . . ?
C23 C22 C47 C26 0.3(7) . . . . ?
O8 C26 C47 C22 -179.8(4) . . . . ?
C25 C26 C47 C22 0.1(6) . . . . ?
N7 C44 C48 C49 174.8(5) . . . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        25.50
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         0.282
_refine_diff_density_min         -0.318
_refine_diff_density_rms         0.067
####################################################################### 
# 
# 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_07
_database_code_depnum_ccdc_archive 'CCDC 1456037'
_audit_update_record             
;
2016-02-26 deposited with the CCDC.
2016-04-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C51 H78 Cl N9 O14'
_chemical_formula_weight         1076.67

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P2(1)/c  '

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

_cell_length_a                   18.572(5)
_cell_length_b                   34.162(8)
_cell_length_c                   8.774(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 94.732(4)
_cell_angle_gamma                90.00
_cell_volume                     5548(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            light-yellow
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.26
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.289
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2304
_exptl_absorpt_coefficient_mu    0.140
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.9552
_exptl_absorpt_correction_T_max  0.9645
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX II area detector'
_diffrn_measurement_method       'ω scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            27129
_diffrn_reflns_av_R_equivalents  0.0783
_diffrn_reflns_av_sigmaI/netI    0.1053
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -41
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         1.62
_diffrn_reflns_theta_max         25.34
_reflns_number_total             9855
_reflns_number_gt                5637
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART APEX II'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL

_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)+(0.0000P)²+93.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         9855
_refine_ls_number_parameters     657
_refine_ls_number_restraints     1032
_refine_ls_R_factor_all          0.2653
_refine_ls_R_factor_gt           0.1890
_refine_ls_wR_factor_ref         0.4077
_refine_ls_wR_factor_gt          0.3684
_refine_ls_goodness_of_fit_ref   1.179
_refine_ls_restrained_S_all      1.205
_refine_ls_shift/su_max          0.006
_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
Cl1 Cl 0.25840(12) 0.34317(6) 0.3343(3) 0.0285(5) Uani 1 1 d U . .
O1 O 0.0152(8) 0.3646(5) 0.5358(19) 0.137(3) Uani 1 1 d U . .
O2 O 0.0165(7) 0.5250(4) 0.1774(16) 0.107(3) Uani 1 1 d U . .
O3 O 0.0917(5) 0.6190(2) 0.0928(11) 0.063(2) Uani 1 1 d U . .
O4 O 0.1788(5) 0.6791(2) -0.0418(11) 0.063(2) Uani 1 1 d U . .
O5 O 0.3319(5) 0.6751(2) -0.0884(10) 0.0523(19) Uani 1 1 d U . .
O6 O 0.4133(4) 0.60474(18) -0.0493(8) 0.0372(16) Uani 1 1 d U . .
O7 O 0.4843(4) 0.52538(19) 0.1803(8) 0.0373(16) Uani 1 1 d U . .
O8 O 0.5031(4) 0.3687(2) 0.6030(9) 0.0407(18) Uani 1 1 d U . .
O9 O 0.2571(3) 0.27137(17) 0.7776(6) 0.0177(12) Uani 1 1 d U . .
O10 O 0.2227(10) 0.5312(5) 0.839(2) 0.151(5) Uani 1 1 d U . .
O11 O 0.2511(8) 0.5378(4) 1.049(2) 0.129(4) Uani 1 1 d U . .
O12 O 0.3484(11) 0.6974(6) 0.449(2) 0.163(6) Uani 1 1 d U . .
O13 O 0.2524(13) 0.6988(7) 0.339(3) 0.192(6) Uani 1 1 d U . .
O14 O 0.2201(10) 0.6070(5) 0.524(2) 0.152(4) Uani 1 1 d U . .
N1 N 0.1088(6) 0.3224(4) 0.5179(14) 0.068(2) Uani 1 1 d U . .
H1 H 0.1543 0.3217 0.4968 0.082 Uiso 1 1 calc R . .
N2 N 0.1074(9) 0.3794(4) 0.3937(19) 0.105(3) Uani 1 1 d U . .
H8' H 0.1512 0.3726 0.3722 0.126 Uiso 1 1 calc R . .
N3 N 0.4073(4) 0.3840(2) 0.4396(9) 0.0275(16) Uani 1 1 d U . .
H6' H 0.3647 0.3752 0.4037 0.033 Uiso 1 1 calc R . .
N4 N 0.4063(4) 0.3278(2) 0.5783(8) 0.0204(14) Uani 1 1 d U . .
H4' H 0.3606 0.3269 0.5428 0.024 Uiso 1 1 calc R . .
N5 N 0.1984(4) 0.2587(2) 0.5464(8) 0.0218(14) Uani 1 1 d U . .
H2' H 0.2021 0.2562 0.4476 0.026 Uiso 1 1 calc R . .
N6 N 0.3212(4) 0.26080(19) 0.5712(8) 0.0175(13) Uani 1 1 d U . .
H6 H 0.3199 0.2585 0.4712 0.021 Uiso 1 1 calc R . .
N7 N 0.2530(6) 0.4004(3) 0.8460(12) 0.0509(19) Uani 1 1 d U . .
N8 N 0.2411(8) 0.5516(4) 0.9359(19) 0.083(3) Uani 1 1 d U . .
N9 N 0.3136(13) 0.6809(7) 0.363(3) 0.140(5) Uani 1 1 d U . .
C1 C 0.1281(5) 0.2576(3) 0.6043(11) 0.0327(18) Uani 1 1 d U . .
C2 C 0.1046(6) 0.2231(4) 0.6719(12) 0.042(2) Uani 1 1 d U . .
H7' H 0.1357 0.2011 0.6834 0.050 Uiso 1 1 calc R . .
C3 C 0.0349(6) 0.2215(4) 0.7223(14) 0.053(2) Uani 1 1 d U . .
H5' H 0.0186 0.1987 0.7707 0.064 Uiso 1 1 calc R . .
C4 C -0.0086(8) 0.2533(4) 0.7005(17) 0.064(3) Uiso 1 1 d U . .
H3' H -0.0564 0.2517 0.7315 0.077 Uiso 1 1 calc R . .
C5 C 0.0119(7) 0.2862(5) 0.6385(16) 0.067(3) Uani 1 1 d U . .
H1' H -0.0204 0.3078 0.6276 0.080 Uiso 1 1 calc R . .
C6 C 0.0821(6) 0.2893(4) 0.5883(15) 0.054(2) Uani 1 1 d U . .
C7 C 0.0715(10) 0.3552(5) 0.479(2) 0.094(3) Uani 1 1 d U . .
C8 C 0.0801(7) 0.4143(4) 0.3370(17) 0.109(3) Uani 1 1 d GU . .
C9 C 0.0072(7) 0.4264(4) 0.3238(17) 0.116(4) Uani 1 1 d GU . .
H9 H -0.0293 0.4091 0.3532 0.140 Uiso 1 1 calc R . .
C10 C -0.0114(7) 0.4639(4) 0.2670(17) 0.116(4) Uani 1 1 d GU . .
H10 H -0.0605 0.4720 0.2581 0.139 Uiso 1 1 calc R . .
C11 C 0.0429(7) 0.4895(4) 0.2234(17) 0.108(3) Uani 1 1 d GU . .
C12 C 0.1158(7) 0.4775(4) 0.2367(16) 0.104(4) Uani 1 1 d GU . .
H12 H 0.1523 0.4947 0.2073 0.125 Uiso 1 1 calc R . .
C13 C 0.1344(7) 0.4399(4) 0.2935(17) 0.105(4) Uani 1 1 d GU . .
H13 H 0.1835 0.4318 0.3024 0.126 Uiso 1 1 calc R . .
C14 C 0.0726(11) 0.5518(6) 0.142(2) 0.102(4) Uiso 1 1 d U . .
H14A H 0.0983 0.5422 0.0547 0.123 Uiso 1 1 calc R . .
H14B H 0.1079 0.5558 0.2311 0.123 Uiso 1 1 calc R . .
C15 C 0.0321(9) 0.5897(5) 0.100(2) 0.088(3) Uani 1 1 d U . .
H15A H 0.0036 0.5873 -0.0002 0.106 Uiso 1 1 calc R . .
H15B H -0.0007 0.5969 0.1788 0.106 Uiso 1 1 calc R . .
C16 C 0.0664(7) 0.6559(4) 0.0382(17) 0.062(3) Uani 1 1 d U . .
H16A H 0.0247 0.6639 0.0942 0.075 Uiso 1 1 calc R . .
H16B H 0.0496 0.6536 -0.0715 0.075 Uiso 1 1 calc R . .
C17 C 0.1234(7) 0.6865(4) 0.0574(16) 0.060(3) Uani 1 1 d U . .
H17A H 0.1018 0.7125 0.0340 0.072 Uiso 1 1 calc R . .
H17B H 0.1444 0.6867 0.1648 0.072 Uiso 1 1 calc R . .
C18 C 0.2251(8) 0.7111(4) -0.0511(18) 0.066(3) Uani 1 1 d U . .
H18A H 0.2474 0.7176 0.0522 0.079 Uiso 1 1 calc R . .
H18B H 0.1970 0.7342 -0.0904 0.079 Uiso 1 1 calc R . .
C19 C 0.2833(8) 0.7022(4) -0.1554(17) 0.063(3) Uani 1 1 d U . .
H19A H 0.2611 0.6916 -0.2534 0.075 Uiso 1 1 calc R . .
H19B H 0.3093 0.7266 -0.1775 0.075 Uiso 1 1 calc R . .
C20 C 0.3805(6) 0.6605(3) -0.1954(13) 0.045(2) Uani 1 1 d U . .
H20A H 0.3991 0.6826 -0.2535 0.054 Uiso 1 1 calc R . .
H20B H 0.3542 0.6426 -0.2690 0.054 Uiso 1 1 calc R . .
C21 C 0.4407(6) 0.6398(3) -0.1130(13) 0.040(2) Uani 1 1 d U . .
H21A H 0.4778 0.6332 -0.1838 0.048 Uiso 1 1 calc R . .
H21B H 0.4634 0.6566 -0.0305 0.048 Uiso 1 1 calc R . .
C22 C 0.4681(6) 0.5832(3) 0.0356(13) 0.036(2) Uani 1 1 d U . .
H22A H 0.4897 0.5990 0.1223 0.043 Uiso 1 1 calc R . .
H22B H 0.5068 0.5760 -0.0303 0.043 Uiso 1 1 calc R . .
C23 C 0.4330(6) 0.5469(3) 0.0938(13) 0.037(2) Uani 1 1 d U . .
H23A H 0.3934 0.5543 0.1569 0.045 Uiso 1 1 calc R . .
H23B H 0.4123 0.5310 0.0065 0.045 Uiso 1 1 calc R . .
C24 C 0.4622(5) 0.4912(3) 0.2465(11) 0.0302(18) Uani 1 1 d U . .
C25 C 0.5144(6) 0.4698(3) 0.3287(13) 0.038(2) Uani 1 1 d U . .
H25 H 0.5624 0.4796 0.3406 0.046 Uiso 1 1 calc R . .
C26 C 0.4991(6) 0.4339(3) 0.3955(13) 0.037(2) Uani 1 1 d U . .
H26 H 0.5363 0.4192 0.4499 0.044 Uiso 1 1 calc R . .
C27 C 0.4287(5) 0.4204(3) 0.3807(11) 0.0276(17) Uani 1 1 d U . .
C28 C 0.3761(5) 0.4424(3) 0.3010(11) 0.0297(19) Uani 1 1 d U . .
H28 H 0.3277 0.4330 0.2913 0.036 Uiso 1 1 calc R . .
C29 C 0.3922(5) 0.4778(3) 0.2345(11) 0.0311(19) Uani 1 1 d U . .
H29 H 0.3551 0.4928 0.1811 0.037 Uiso 1 1 calc R . .
C30 C 0.4441(5) 0.3611(2) 0.5435(10) 0.0209(16) Uani 1 1 d U . .
C31 C 0.4327(5) 0.2953(2) 0.6642(10) 0.0202(15) Uani 1 1 d U . .
C32 C 0.4976(5) 0.2955(3) 0.7503(10) 0.0248(17) Uani 1 1 d U . .
H32 H 0.5267 0.3184 0.7552 0.030 Uiso 1 1 calc R . .
C33 C 0.5213(5) 0.2617(3) 0.8319(10) 0.0273(18) Uani 1 1 d U . .
H33 H 0.5665 0.2619 0.8913 0.033 Uiso 1 1 calc R . .
C34 C 0.4799(5) 0.2285(3) 0.8262(10) 0.0236(17) Uani 1 1 d U . .
H9' H 0.4963 0.2057 0.8805 0.028 Uiso 1 1 calc R . .
C35 C 0.4138(5) 0.2284(3) 0.7405(9) 0.0213(16) Uani 1 1 d U . .
H35 H 0.3846 0.2055 0.7371 0.026 Uiso 1 1 calc R . .
C36 C 0.3898(4) 0.2617(2) 0.6593(9) 0.0179(15) Uani 1 1 d U . .
C37 C 0.2575(4) 0.2634(2) 0.6397(10) 0.0173(15) Uani 1 1 d U . .
C38 C 0.2102(8) 0.3656(4) 0.8032(17) 0.062(3) Uani 1 1 d U . .
H38A H 0.2437 0.3448 0.7747 0.075 Uiso 1 1 calc R . .
H38B H 0.1783 0.3719 0.7106 0.075 Uiso 1 1 calc R . .
C39 C 0.1638(8) 0.3489(4) 0.9214(19) 0.073(4) Uani 1 1 d U . .
H39A H 0.1922 0.3474 1.0205 0.110 Uiso 1 1 calc R . .
H39B H 0.1473 0.3227 0.8899 0.110 Uiso 1 1 calc R . .
H39C H 0.1219 0.3659 0.9304 0.110 Uiso 1 1 calc R . .
C40 C 0.2107(9) 0.4336(4) 0.9052(19) 0.079(3) Uani 1 1 d U . .
H40A H 0.2429 0.4559 0.9352 0.095 Uiso 1 1 calc R . .
H40B H 0.1856 0.4253 0.9951 0.095 Uiso 1 1 calc R . .
C41 C 0.1480(11) 0.4467(6) 0.752(3) 0.114(6) Uani 1 1 d U . .
H41A H 0.1738 0.4567 0.6674 0.171 Uiso 1 1 calc R . .
H41B H 0.1157 0.4671 0.7861 0.171 Uiso 1 1 calc R . .
H41C H 0.1196 0.4237 0.7185 0.171 Uiso 1 1 calc R . .
C42 C 0.2934(7) 0.4126(4) 0.7124(15) 0.056(3) Uani 1 1 d U . .
H42A H 0.2581 0.4184 0.6246 0.067 Uiso 1 1 calc R . .
H42B H 0.3236 0.3904 0.6829 0.067 Uiso 1 1 calc R . .
C43 C 0.3417(7) 0.4482(4) 0.7424(16) 0.057(3) Uani 1 1 d U . .
H43A H 0.3118 0.4711 0.7602 0.085 Uiso 1 1 calc R . .
H43B H 0.3692 0.4530 0.6536 0.085 Uiso 1 1 calc R . .
H43C H 0.3751 0.4435 0.8328 0.085 Uiso 1 1 calc R . .
C44 C 0.3111(8) 0.3893(4) 0.9850(16) 0.062(3) Uani 1 1 d U . .
H44A H 0.3436 0.4119 1.0072 0.075 Uiso 1 1 calc R . .
H44B H 0.2854 0.3841 1.0774 0.075 Uiso 1 1 calc R . .
C45 C 0.3543(8) 0.3551(4) 0.9522(16) 0.063(3) Uani 1 1 d U . .
H45A H 0.3229 0.3321 0.9381 0.095 Uiso 1 1 calc R . .
H45B H 0.3907 0.3505 1.0378 0.095 Uiso 1 1 calc R . .
H45C H 0.3785 0.3597 0.8587 0.095 Uiso 1 1 calc R . .
C46 C 0.2366(8) 0.5934(4) 0.9153(17) 0.065(3) Uani 1 1 d U . .
H46A H 0.2053 0.6046 0.9888 0.097 Uiso 1 1 calc R . .
H46B H 0.2165 0.5993 0.8111 0.097 Uiso 1 1 calc R . .
H46C H 0.2850 0.6048 0.9321 0.097 Uiso 1 1 calc R . .
C47 C 0.3227(11) 0.6442(6) 0.287(2) 0.113(5) Uani 1 1 d U . .
H47A H 0.3726 0.6419 0.2591 0.169 Uiso 1 1 calc R . .
H47B H 0.2896 0.6431 0.1938 0.169 Uiso 1 1 calc R . .
H47C H 0.3121 0.6226 0.3548 0.169 Uiso 1 1 calc R . .
C48 C 0.2997(12) 0.5535(7) 0.501(3) 0.129(6) Uani 1 1 d U . .
H48A H 0.3292 0.5718 0.4471 0.194 Uiso 1 1 calc R . .
H48B H 0.3091 0.5267 0.4687 0.194 Uiso 1 1 calc R . .
H48C H 0.3122 0.5558 0.6118 0.194 Uiso 1 1 calc R . .
C49 C 0.2211(13) 0.5630(7) 0.466(3) 0.137(3) Uani 1 1 d U . .
H49A H 0.1897 0.5460 0.5232 0.164 Uiso 1 1 calc R . .
H49B H 0.2066 0.5611 0.3551 0.164 Uiso 1 1 calc R . .
C50 C 0.1449(15) 0.6208(8) 0.499(3) 0.155(5) Uani 1 1 d U . .
H50A H 0.1117 0.6041 0.5533 0.186 Uiso 1 1 calc R . .
H50B H 0.1285 0.6216 0.3889 0.186 Uiso 1 1 calc R . .
C51 C 0.1510(15) 0.6628(8) 0.569(3) 0.161(7) Uani 1 1 d U . .
H51A H 0.1595 0.6609 0.6809 0.242 Uiso 1 1 calc R . .
H51B H 0.1060 0.6771 0.5430 0.242 Uiso 1 1 calc R . .
H51C H 0.1913 0.6767 0.5285 0.242 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C7 1.237(19) . ?
O2 C11 1.355(16) . ?
O2 C14 1.44(2) . ?
O3 C16 1.414(14) . ?
O3 C15 1.499(19) . ?
O4 C18 1.400(16) . ?
O4 C17 1.424(14) . ?
O5 C19 1.390(14) . ?
O5 C20 1.442(13) . ?
O6 C22 1.417(12) . ?
O6 C21 1.433(11) . ?
O7 C23 1.380(12) . ?
O7 C24 1.382(11) . ?
O8 C30 1.203(11) . ?
O9 C37 1.241(10) . ?
O10 N8 1.131(19) . ?
O11 N8 1.099(18) . ?
O12 N9 1.10(2) . ?
O13 N9 1.29(3) . ?
O14 C50 1.47(3) . ?
O14 C49 1.59(3) . ?
N1 C7 1.344(19) . ?
N1 C6 1.398(17) . ?
N1 H1 0.8800 . ?
N2 C7 1.33(2) . ?
N2 C8 1.373(17) . ?
N2 H8' 0.8800 . ?
N3 C30 1.343(11) . ?
N3 C27 1.417(11) . ?
N3 H6' 0.8800 . ?
N4 C30 1.382(11) . ?
N4 C31 1.408(11) . ?
N4 H4' 0.8800 . ?
N5 C37 1.324(11) . ?
N5 C1 1.440(11) . ?
N5 H2' 0.8800 . ?
N6 C37 1.373(10) . ?
N6 C36 1.434(11) . ?
N6 H6 0.8800 . ?
N7 C38 1.462(16) . ?
N7 C40 1.498(16) . ?
N7 C42 1.503(15) . ?
N7 C44 1.605(18) . ?
N8 C46 1.442(19) . ?
N9 C47 1.44(3) . ?
C1 C6 1.381(16) . ?
C1 C2 1.403(15) . ?
C2 C3 1.403(15) . ?
C2 H7' 0.9500 . ?
C3 C4 1.357(19) . ?
C3 H5' 0.9500 . ?
C4 C5 1.320(19) . ?
C4 H3' 0.9500 . ?
C5 C6 1.414(17) . ?
C5 H1' 0.9500 . ?
C8 C9 1.410(8) . ?
C8 C13 1.410(8) . ?
C9 C10 1.410(8) . ?
C9 H9 0.9500 . ?
C10 C11 1.410(8) . ?
C10 H10 0.9500 . ?
C11 C12 1.410(8) . ?
C12 C13 1.410(8) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 C15 1.53(2) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.487(19) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.505(18) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C21 1.464(15) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.510(13) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C25 1.371(14) . ?
C24 C29 1.373(14) . ?
C25 C26 1.397(14) . ?
C25 H25 0.9500 . ?
C26 C27 1.383(14) . ?
C26 H26 0.9500 . ?
C27 C28 1.376(13) . ?
C28 C29 1.389(13) . ?
C28 H28 0.9500 . ?
C29 H29 0.9500 . ?
C31 C32 1.369(12) . ?
C31 C36 1.398(12) . ?
C32 C33 1.410(13) . ?
C32 H32 0.9500 . ?
C33 C34 1.368(13) . ?
C33 H33 0.9500 . ?
C34 C35 1.385(13) . ?
C34 H9' 0.9500 . ?
C35 C36 1.396(12) . ?
C35 H35 0.9500 . ?
C38 C39 1.513(18) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 C41 1.76(3) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 C43 1.519(16) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 C45 1.460(18) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 C49 1.50(3) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C50 C51 1.56(3) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 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
C11 O2 C14 112.6(13) . . ?
C16 O3 C15 112.5(10) . . ?
C18 O4 C17 112.0(10) . . ?
C19 O5 C20 111.9(9) . . ?
C22 O6 C21 112.1(8) . . ?
C23 O7 C24 117.7(8) . . ?
C50 O14 C49 106.8(19) . . ?
C7 N1 C6 126.2(13) . . ?
C7 N1 H1 116.9 . . ?
C6 N1 H1 116.9 . . ?
C7 N2 C8 123.8(15) . . ?
C7 N2 H8' 118.1 . . ?
C8 N2 H8' 118.1 . . ?
C30 N3 C27 128.1(8) . . ?
C30 N3 H6' 116.0 . . ?
C27 N3 H6' 116.0 . . ?
C30 N4 C31 127.3(7) . . ?
C30 N4 H4' 116.4 . . ?
C31 N4 H4' 116.4 . . ?
C37 N5 C1 121.0(7) . . ?
C37 N5 H2' 119.5 . . ?
C1 N5 H2' 119.5 . . ?
C37 N6 C36 121.5(7) . . ?
C37 N6 H6 119.3 . . ?
C36 N6 H6 119.3 . . ?
C38 N7 C40 114.6(11) . . ?
C38 N7 C42 108.8(10) . . ?
C40 N7 C42 111.7(10) . . ?
C38 N7 C44 108.7(10) . . ?
C40 N7 C44 104.7(10) . . ?
C42 N7 C44 108.1(10) . . ?
O11 N8 O10 115.6(19) . . ?
O11 N8 C46 122.7(18) . . ?
O10 N8 C46 120.4(18) . . ?
O12 N9 O13 109(3) . . ?
O12 N9 C47 133(3) . . ?
O13 N9 C47 118(2) . . ?
C6 C1 C2 119.4(10) . . ?
C6 C1 N5 121.0(10) . . ?
C2 C1 N5 119.5(9) . . ?
C3 C2 C1 119.5(12) . . ?
C3 C2 H7' 120.3 . . ?
C1 C2 H7' 120.3 . . ?
C4 C3 C2 118.7(13) . . ?
C4 C3 H5' 120.7 . . ?
C2 C3 H5' 120.7 . . ?
C5 C4 C3 123.3(14) . . ?
C5 C4 H3' 118.3 . . ?
C3 C4 H3' 118.3 . . ?
C4 C5 C6 119.9(13) . . ?
C4 C5 H1' 120.0 . . ?
C6 C5 H1' 120.0 . . ?
C1 C6 N1 116.2(10) . . ?
C1 C6 C5 119.1(12) . . ?
N1 C6 C5 124.7(12) . . ?
O1 C7 N2 123.0(17) . . ?
O1 C7 N1 123.4(18) . . ?
N2 C7 N1 112.8(15) . . ?
N2 C8 C9 127.3(11) . . ?
N2 C8 C13 112.7(11) . . ?
C9 C8 C13 120.0 . . ?
C8 C9 C10 120.0 . . ?
C8 C9 H9 120.0 . . ?
C10 C9 H9 120.0 . . ?
C11 C10 C9 120.0 . . ?
C11 C10 H10 120.0 . . ?
C9 C10 H10 120.0 . . ?
O2 C11 C12 127.3(10) . . ?
O2 C11 C10 112.6(10) . . ?
C12 C11 C10 120.0 . . ?
C11 C12 C13 120.0 . . ?
C11 C12 H12 120.0 . . ?
C13 C12 H12 120.0 . . ?
C12 C13 C8 120.0 . . ?
C12 C13 H13 120.0 . . ?
C8 C13 H13 120.0 . . ?
O2 C14 C15 104.0(15) . . ?
O2 C14 H14A 111.0 . . ?
C15 C14 H14A 111.0 . . ?
O2 C14 H14B 111.0 . . ?
C15 C14 H14B 111.0 . . ?
H14A C14 H14B 109.0 . . ?
O3 C15 C14 103.0(13) . . ?
O3 C15 H15A 111.2 . . ?
C14 C15 H15A 111.2 . . ?
O3 C15 H15B 111.2 . . ?
C14 C15 H15B 111.2 . . ?
H15A C15 H15B 109.1 . . ?
O3 C16 C17 112.0(11) . . ?
O3 C16 H16A 109.2 . . ?
C17 C16 H16A 109.2 . . ?
O3 C16 H16B 109.2 . . ?
C17 C16 H16B 109.2 . . ?
H16A C16 H16B 107.9 . . ?
O4 C17 C16 110.4(11) . . ?
O4 C17 H17A 109.6 . . ?
C16 C17 H17A 109.6 . . ?
O4 C17 H17B 109.6 . . ?
C16 C17 H17B 109.6 . . ?
H17A C17 H17B 108.1 . . ?
O4 C18 C19 110.6(11) . . ?
O4 C18 H18A 109.5 . . ?
C19 C18 H18A 109.5 . . ?
O4 C18 H18B 109.5 . . ?
C19 C18 H18B 109.5 . . ?
H18A C18 H18B 108.1 . . ?
O5 C19 C18 110.7(11) . . ?
O5 C19 H19A 109.5 . . ?
C18 C19 H19A 109.5 . . ?
O5 C19 H19B 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 108.1 . . ?
O5 C20 C21 109.8(9) . . ?
O5 C20 H20A 109.7 . . ?
C21 C20 H20A 109.7 . . ?
O5 C20 H20B 109.7 . . ?
C21 C20 H20B 109.7 . . ?
H20A C20 H20B 108.2 . . ?
O6 C21 C20 108.4(9) . . ?
O6 C21 H21A 110.0 . . ?
C20 C21 H21A 110.0 . . ?
O6 C21 H21B 110.0 . . ?
C20 C21 H21B 110.0 . . ?
H21A C21 H21B 108.4 . . ?
O6 C22 C23 107.0(8) . . ?
O6 C22 H22A 110.3 . . ?
C23 C22 H22A 110.3 . . ?
O6 C22 H22B 110.3 . . ?
C23 C22 H22B 110.3 . . ?
H22A C22 H22B 108.6 . . ?
O7 C23 C22 109.0(8) . . ?
O7 C23 H23A 109.9 . . ?
C22 C23 H23A 109.9 . . ?
O7 C23 H23B 109.9 . . ?
C22 C23 H23B 109.9 . . ?
H23A C23 H23B 108.3 . . ?
C25 C24 C29 119.1(9) . . ?
C25 C24 O7 116.7(9) . . ?
C29 C24 O7 124.2(9) . . ?
C24 C25 C26 121.9(10) . . ?
C24 C25 H25 119.1 . . ?
C26 C25 H25 119.1 . . ?
C27 C26 C25 118.5(9) . . ?
C27 C26 H26 120.7 . . ?
C25 C26 H26 120.7 . . ?
C28 C27 C26 119.4(9) . . ?
C28 C27 N3 117.1(8) . . ?
C26 C27 N3 123.4(9) . . ?
C27 C28 C29 121.4(9) . . ?
C27 C28 H28 119.3 . . ?
C29 C28 H28 119.3 . . ?
C24 C29 C28 119.6(9) . . ?
C24 C29 H29 120.2 . . ?
C28 C29 H29 120.2 . . ?
O8 C30 N3 124.1(8) . . ?
O8 C30 N4 122.9(8) . . ?
N3 C30 N4 112.9(8) . . ?
C32 C31 C36 119.7(8) . . ?
C32 C31 N4 123.0(8) . . ?
C36 C31 N4 117.3(8) . . ?
C31 C32 C33 120.0(8) . . ?
C31 C32 H32 120.0 . . ?
C33 C32 H32 120.0 . . ?
C34 C33 C32 120.5(9) . . ?
C34 C33 H33 119.7 . . ?
C32 C33 H33 119.7 . . ?
C33 C34 C35 119.6(8) . . ?
C33 C34 H9' 120.2 . . ?
C35 C34 H9' 120.2 . . ?
C34 C35 C36 120.4(8) . . ?
C34 C35 H35 119.8 . . ?
C36 C35 H35 119.8 . . ?
C35 C36 C31 119.7(8) . . ?
C35 C36 N6 119.4(7) . . ?
C31 C36 N6 120.9(7) . . ?
O9 C37 N5 124.0(7) . . ?
O9 C37 N6 121.0(7) . . ?
N5 C37 N6 114.9(7) . . ?
N7 C38 C39 117.3(12) . . ?
N7 C38 H38A 108.0 . . ?
C39 C38 H38A 108.0 . . ?
N7 C38 H38B 108.0 . . ?
C39 C38 H38B 108.0 . . ?
H38A C38 H38B 107.2 . . ?
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 . . ?
N7 C40 C41 105.1(12) . . ?
N7 C40 H40A 110.7 . . ?
C41 C40 H40A 110.7 . . ?
N7 C40 H40B 110.7 . . ?
C41 C40 H40B 110.7 . . ?
H40A C40 H40B 108.8 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
N7 C42 C43 114.4(11) . . ?
N7 C42 H42A 108.7 . . ?
C43 C42 H42A 108.7 . . ?
N7 C42 H42B 108.7 . . ?
C43 C42 H42B 108.7 . . ?
H42A C42 H42B 107.6 . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C45 C44 N7 112.7(11) . . ?
C45 C44 H44A 109.1 . . ?
N7 C44 H44A 109.1 . . ?
C45 C44 H44B 109.1 . . ?
N7 C44 H44B 109.1 . . ?
H44A C44 H44B 107.8 . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
N8 C46 H46A 109.5 . . ?
N8 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
N8 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
N9 C47 H47A 109.5 . . ?
N9 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
N9 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C49 C48 H48A 109.5 . . ?
C49 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C49 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C48 C49 O14 100(2) . . ?
C48 C49 H49A 111.8 . . ?
O14 C49 H49A 111.8 . . ?
C48 C49 H49B 111.8 . . ?
O14 C49 H49B 111.8 . . ?
H49A C49 H49B 109.5 . . ?
O14 C50 C51 101(2) . . ?
O14 C50 H50A 111.5 . . ?
C51 C50 H50A 111.5 . . ?
O14 C50 H50B 111.5 . . ?
C51 C50 H50B 111.5 . . ?
H50A C50 H50B 109.3 . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C37 N5 C1 C6 103.9(12) . . . . ?
C37 N5 C1 C2 -79.0(11) . . . . ?
C6 C1 C2 C3 -0.1(16) . . . . ?
N5 C1 C2 C3 -177.3(9) . . . . ?
C1 C2 C3 C4 1.6(17) . . . . ?
C2 C3 C4 C5 -2(2) . . . . ?
C3 C4 C5 C6 1(2) . . . . ?
C2 C1 C6 N1 -179.1(10) . . . . ?
N5 C1 C6 N1 -1.9(17) . . . . ?
C2 C1 C6 C5 -0.9(18) . . . . ?
N5 C1 C6 C5 176.2(11) . . . . ?
C7 N1 C6 C1 174.1(15) . . . . ?
C7 N1 C6 C5 -4(2) . . . . ?
C4 C5 C6 C1 0(2) . . . . ?
C4 C5 C6 N1 178.4(14) . . . . ?
C8 N2 C7 O1 -12(3) . . . . ?
C8 N2 C7 N1 178.4(16) . . . . ?
C6 N1 C7 O1 20(3) . . . . ?
C6 N1 C7 N2 -170.6(15) . . . . ?
C7 N2 C8 C9 -17(3) . . . . ?
C7 N2 C8 C13 161.0(17) . . . . ?
N2 C8 C9 C10 178.0(17) . . . . ?
C13 C8 C9 C10 0.0 . . . . ?
C8 C9 C10 C11 0.0 . . . . ?
C14 O2 C11 C12 -1(2) . . . . ?
C14 O2 C11 C10 176.5(12) . . . . ?
C9 C10 C11 O2 -177.4(14) . . . . ?
C9 C10 C11 C12 0.0 . . . . ?
O2 C11 C12 C13 177.0(16) . . . . ?
C10 C11 C12 C13 0.0 . . . . ?
C11 C12 C13 C8 0.0 . . . . ?
N2 C8 C13 C12 -178.3(15) . . . . ?
C9 C8 C13 C12 0.0 . . . . ?
C11 O2 C14 C15 -177.7(15) . . . . ?
C16 O3 C15 C14 173.3(13) . . . . ?
O2 C14 C15 O3 169.5(13) . . . . ?
C15 O3 C16 C17 169.9(12) . . . . ?
C18 O4 C17 C16 167.4(11) . . . . ?
O3 C16 C17 O4 68.5(15) . . . . ?
C17 O4 C18 C19 179.4(11) . . . . ?
C20 O5 C19 C18 169.5(11) . . . . ?
O4 C18 C19 O5 -70.7(16) . . . . ?
C19 O5 C20 C21 166.4(10) . . . . ?
C22 O6 C21 C20 -178.7(9) . . . . ?
O5 C20 C21 O6 68.0(11) . . . . ?
C21 O6 C22 C23 -179.0(9) . . . . ?
C24 O7 C23 C22 178.8(9) . . . . ?
O6 C22 C23 O7 -178.7(8) . . . . ?
C23 O7 C24 C25 178.4(10) . . . . ?
C23 O7 C24 C29 -1.6(14) . . . . ?
C29 C24 C25 C26 2.7(17) . . . . ?
O7 C24 C25 C26 -177.3(10) . . . . ?
C24 C25 C26 C27 -1.6(17) . . . . ?
C25 C26 C27 C28 0.2(15) . . . . ?
C25 C26 C27 N3 178.0(9) . . . . ?
C30 N3 C27 C28 -166.2(9) . . . . ?
C30 N3 C27 C26 15.9(15) . . . . ?
C26 C27 C28 C29 0.2(15) . . . . ?
N3 C27 C28 C29 -177.8(9) . . . . ?
C25 C24 C29 C28 -2.3(15) . . . . ?
O7 C24 C29 C28 177.7(9) . . . . ?
C27 C28 C29 C24 0.9(15) . . . . ?
C27 N3 C30 O8 -0.3(15) . . . . ?
C27 N3 C30 N4 178.3(8) . . . . ?
C31 N4 C30 O8 -11.4(14) . . . . ?
C31 N4 C30 N3 170.0(8) . . . . ?
C30 N4 C31 C32 12.7(13) . . . . ?
C30 N4 C31 C36 -167.2(8) . . . . ?
C36 C31 C32 C33 0.9(13) . . . . ?
N4 C31 C32 C33 -179.0(8) . . . . ?
C31 C32 C33 C34 -0.2(14) . . . . ?
C32 C33 C34 C35 -0.6(13) . . . . ?
C33 C34 C35 C36 0.6(13) . . . . ?
C34 C35 C36 C31 0.1(12) . . . . ?
C34 C35 C36 N6 179.9(7) . . . . ?
C32 C31 C36 C35 -0.8(12) . . . . ?
N4 C31 C36 C35 179.1(7) . . . . ?
C32 C31 C36 N6 179.4(8) . . . . ?
N4 C31 C36 N6 -0.7(12) . . . . ?
C37 N6 C36 C35 76.3(10) . . . . ?
C37 N6 C36 C31 -103.9(9) . . . . ?
C1 N5 C37 O9 -8.1(13) . . . . ?
C1 N5 C37 N6 175.1(8) . . . . ?
C36 N6 C37 O9 8.9(12) . . . . ?
C36 N6 C37 N5 -174.2(7) . . . . ?
C40 N7 C38 C39 -52.9(17) . . . . ?
C42 N7 C38 C39 -178.7(12) . . . . ?
C44 N7 C38 C39 63.8(15) . . . . ?
C38 N7 C40 C41 -62.2(15) . . . . ?
C42 N7 C40 C41 62.1(15) . . . . ?
C44 N7 C40 C41 178.9(11) . . . . ?
C38 N7 C42 C43 -178.8(11) . . . . ?
C40 N7 C42 C43 53.7(16) . . . . ?
C44 N7 C42 C43 -60.9(13) . . . . ?
C38 N7 C44 C45 52.8(14) . . . . ?
C40 N7 C44 C45 175.7(11) . . . . ?
C42 N7 C44 C45 -65.1(13) . . . . ?
C50 O14 C49 C48 -179(2) . . . . ?
C49 O14 C50 C51 176.7(19) . . . . ?

_diffrn_measured_fraction_theta_max 0.969
_diffrn_reflns_theta_full        25.34
_diffrn_measured_fraction_theta_full 0.969
_refine_diff_density_max         1.772
_refine_diff_density_min         -0.956
_refine_diff_density_rms         0.159
####################################################################### 
# 
# 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_08
_database_code_depnum_ccdc_archive 'CCDC 1456038'
_audit_update_record             
;
2016-02-26 deposited with the CCDC.
2016-04-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C51 H68 I2 N10 O10'
_chemical_formula_weight         1234.95

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   'P-1   '

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.2750(16)
_cell_length_b                   13.0629(17)
_cell_length_c                   19.863(3)
_cell_angle_alpha                71.072(2)
_cell_angle_beta                 78.8600(10)
_cell_angle_gamma                70.582(2)
_cell_volume                     2828.3(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            light-yellow
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.450
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1260
_exptl_absorpt_coefficient_mu    1.175
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.7578
_exptl_absorpt_correction_T_max  0.7990
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX II area detector'
_diffrn_measurement_method       'ω scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            17824
_diffrn_reflns_av_R_equivalents  0.0236
_diffrn_reflns_av_sigmaI/netI    0.0382
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.09
_diffrn_reflns_theta_max         25.00
_reflns_number_total             9664
_reflns_number_gt                8358
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART APEX II'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL

_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)+(0.0200P)²+30.5449P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    CONSTR
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         9664
_refine_ls_number_parameters     650
_refine_ls_number_restraints     24
_refine_ls_R_factor_all          0.0772
_refine_ls_R_factor_gt           0.0685
_refine_ls_wR_factor_ref         0.1585
_refine_ls_wR_factor_gt          0.1542
_refine_ls_goodness_of_fit_ref   1.156
_refine_ls_restrained_S_all      1.155
_refine_ls_shift/su_max          0.002
_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
I1 I 0.54341(4) 0.52434(4) 0.35604(2) 0.02440(13) Uani 1 1 d . . .
I2 I 0.05230(5) 0.51295(6) 0.69725(3) 0.0529(2) Uani 1 1 d . . .
C1 C 0.2781(5) 0.4605(5) 0.8477(3) 0.0200(13) Uani 1 1 d . . .
C12 C 0.4126(5) 0.1543(6) 0.4419(4) 0.0240(14) Uani 1 1 d . . .
C14 C 0.4417(5) 0.2619(5) 0.5111(4) 0.0235(14) Uani 1 1 d . . .
H14 H 0.4683 0.3210 0.5136 0.028 Uiso 1 1 calc R . .
C9 C 0.3910(5) 0.2003(5) 0.5722(3) 0.0229(13) Uani 1 1 d . . .
C8 C 0.3495(6) 0.1774(5) 0.7037(4) 0.0246(14) Uani 1 1 d . . .
C11 C 0.3617(6) 0.0929(6) 0.5023(4) 0.0280(15) Uani 1 1 d . . .
H11 H 0.3333 0.0352 0.4995 0.034 Uiso 1 1 calc R . .
C13 C 0.4539(5) 0.2386(6) 0.4471(4) 0.0241(14) Uani 1 1 d . . .
H13 H 0.4908 0.2802 0.4059 0.029 Uiso 1 1 calc R . .
C10 C 0.3516(6) 0.1157(6) 0.5680(4) 0.0275(15) Uani 1 1 d . . .
H10 H 0.3175 0.0724 0.6098 0.033 Uiso 1 1 calc R . .
C2 C 0.2946(6) 0.2604(6) 0.8697(4) 0.0257(14) Uani 1 1 d . . .
C7 C 0.3419(6) 0.1839(6) 0.8281(4) 0.0299(15) Uani 1 1 d . . .
C6 C 0.3799(8) 0.0692(6) 0.8626(4) 0.0396(19) Uani 1 1 d . . .
H6 H 0.4114 0.0166 0.8352 0.048 Uiso 1 1 calc R . .
C4 C 0.3296(7) 0.1054(7) 0.9772(4) 0.0400(19) Uani 1 1 d . . .
H4 H 0.3274 0.0785 1.0278 0.048 Uiso 1 1 calc R . .
C5 C 0.3724(8) 0.0305(7) 0.9365(4) 0.046(2) Uani 1 1 d . . .
H5 H 0.3971 -0.0484 0.9594 0.055 Uiso 1 1 calc R . .
C3 C 0.2896(6) 0.2208(6) 0.9437(4) 0.0321(16) Uani 1 1 d . . .
H3 H 0.2586 0.2726 0.9716 0.038 Uiso 1 1 calc R . .
C16 C 0.3785(6) 0.0599(7) 0.3660(5) 0.0376(18) Uani 1 1 d . . .
H16A H 0.2944 0.0797 0.3816 0.045 Uiso 1 1 calc R . .
H16B H 0.4159 -0.0173 0.3952 0.045 Uiso 1 1 calc R . .
C17 C 0.3978(6) 0.0642(6) 0.2890(5) 0.0378(19) Uani 1 1 d . . .
H17A H 0.4794 0.0615 0.2708 0.045 Uiso 1 1 calc R . .
H17B H 0.3826 -0.0020 0.2828 0.045 Uiso 1 1 calc R . .
C18 C 0.2310(6) 0.6678(5) 0.8151(3) 0.0231(13) Uani 1 1 d . . .
C23 C 0.2412(6) 0.7545(6) 0.7526(3) 0.0242(14) Uani 1 1 d . . .
C21 C 0.2561(8) 0.8674(6) 0.8236(4) 0.042(2) Uani 1 1 d . . .
H21 H 0.2658 0.9349 0.8267 0.050 Uiso 1 1 calc R . .
C19 C 0.2320(6) 0.6822(6) 0.8822(3) 0.0285(15) Uani 1 1 d . . .
H19 H 0.2240 0.6240 0.9247 0.034 Uiso 1 1 calc R . .
C22 C 0.2535(7) 0.8546(6) 0.7570(4) 0.0354(18) Uani 1 1 d . . .
H22 H 0.2599 0.9138 0.7148 0.042 Uiso 1 1 calc R . .
C20 C 0.2447(8) 0.7810(6) 0.8858(4) 0.0364(18) Uani 1 1 d . . .
H20 H 0.2456 0.7906 0.9311 0.044 Uiso 1 1 calc R . .
C24 C 0.2174(5) 0.8125(5) 0.6227(3) 0.0205(13) Uani 1 1 d . . .
C30 C 0.2856(5) 0.7570(5) 0.4456(3) 0.0205(13) Uani 1 1 d . . .
H30 H 0.3392 0.6845 0.4616 0.025 Uiso 1 1 calc R . .
C26 C 0.1512(5) 0.9257(5) 0.4704(3) 0.0205(13) Uani 1 1 d . . .
H26 H 0.1124 0.9689 0.5030 0.025 Uiso 1 1 calc R . .
C25 C 0.2277(5) 0.8184(5) 0.4945(3) 0.0177(12) Uani 1 1 d . . .
C27 C 0.1313(6) 0.9700(6) 0.3982(3) 0.0242(14) Uani 1 1 d . . .
H27 H 0.0797 1.0436 0.3819 0.029 Uiso 1 1 calc R . .
C29 C 0.2658(5) 0.8005(6) 0.3740(3) 0.0227(13) Uani 1 1 d . . .
H29 H 0.3058 0.7582 0.3411 0.027 Uiso 1 1 calc R . .
C28 C 0.1864(6) 0.9074(6) 0.3505(3) 0.0240(14) Uani 1 1 d . . .
C31 C 0.0771(8) 1.0413(6) 0.2546(4) 0.044(2) Uani 1 1 d . . .
H31A H 0.0923 1.1088 0.2587 0.053 Uiso 1 1 calc R . .
H31B H 0.0042 1.0331 0.2843 0.053 Uiso 1 1 calc R . .
C32 C 0.0667(9) 1.0543(7) 0.1781(4) 0.049(2) Uani 1 1 d . . .
H32A H 0.0075 1.1263 0.1585 0.058 Uiso 1 1 calc R . .
H32B H 0.1418 1.0565 0.1494 0.058 Uiso 1 1 calc R . .
C34 C -0.0287(8) 0.8845(7) 0.0989(4) 0.0408(19) Uani 1 1 d . . .
H34A H -0.0835 0.8662 0.1415 0.049 Uiso 1 1 calc R . .
H34B H -0.0704 0.9093 0.0558 0.049 Uiso 1 1 calc R . .
C33 C 0.0132(9) 0.9776(7) 0.1019(4) 0.045(2) Uani 1 1 d . . .
H33A H 0.0857 0.9786 0.0699 0.054 Uiso 1 1 calc R . .
H33B H -0.0456 1.0512 0.0851 0.054 Uiso 1 1 calc R . .
C36 C 0.1397(7) 0.6045(7) 0.0798(4) 0.0368(17) Uani 1 1 d . . .
H36A H 0.2076 0.6299 0.0535 0.044 Uiso 1 1 calc R . .
H36B H 0.1562 0.5666 0.1302 0.044 Uiso 1 1 calc R . .
C35 C 0.0345(7) 0.7061(6) 0.0766(4) 0.0351(17) Uani 1 1 d . . .
H35A H 0.0099 0.7384 0.0276 0.042 Uiso 1 1 calc R . .
H35B H -0.0306 0.6841 0.1097 0.042 Uiso 1 1 calc R . .
O3 O 0.3209(4) 0.0899(4) 0.7211(3) 0.0317(11) Uani 1 1 d . . .
O2 O 0.1672(4) 0.9114(4) 0.6173(2) 0.0292(11) Uani 1 1 d . . .
O1 O 0.3495(4) 0.4427(4) 0.8890(2) 0.0239(10) Uani 1 1 d . . .
O5 O 0.0341(5) 0.9617(4) 0.1735(2) 0.0410(14) Uani 1 1 d . . .
O4 O 0.1715(5) 0.9424(4) 0.2784(2) 0.0334(12) Uani 1 1 d . . .
O6 O 0.0658(5) 0.7872(4) 0.0970(3) 0.0407(13) Uani 1 1 d . . .
O7 O 0.4279(4) 0.1391(4) 0.3750(3) 0.0317(11) Uani 1 1 d . . .
O8 O 0.3220(6) 0.1657(5) 0.2497(4) 0.068(2) Uani 1 1 d . . .
N1 N 0.2185(5) 0.5673(4) 0.8103(3) 0.0204(11) Uani 1 1 d . . .
H1 H 0.1693 0.5731 0.7814 0.025 Uiso 1 1 calc R . .
N2 N 0.2508(5) 0.3773(4) 0.8342(3) 0.0223(11) Uani 1 1 d . . .
H2 H 0.2029 0.3967 0.8014 0.027 Uiso 1 1 calc R . .
N5 N 0.2484(5) 0.7328(5) 0.6867(3) 0.0232(12) Uani 1 1 d . . .
H5A H 0.2752 0.6617 0.6861 0.028 Uiso 1 1 calc R . .
N4 N 0.3807(5) 0.2316(5) 0.6361(3) 0.0272(12) Uani 1 1 d . . .
H4A H 0.3969 0.2947 0.6307 0.033 Uiso 1 1 calc R . .
N6 N 0.2504(4) 0.7653(4) 0.5666(3) 0.0201(11) Uani 1 1 d . . .
H6A H 0.2905 0.6934 0.5769 0.024 Uiso 1 1 calc R . .
N3 N 0.3548(6) 0.2289(5) 0.7530(3) 0.0315(14) Uani 1 1 d . . .
H3A H 0.3674 0.2956 0.7363 0.038 Uiso 1 1 calc R . .
N8 N 0.8763(5) 0.6513(5) 0.5012(3) 0.0282(13) Uani 1 1 d . . .
N7 N 0.9294(5) 0.7552(5) 0.3987(3) 0.0341(14) Uani 1 1 d . . .
C39 C 0.9148(6) 0.7300(7) 0.5144(4) 0.0341(16) Uani 1 1 d . . .
H39 H 0.9175 0.7374 0.5600 0.041 Uiso 1 1 calc R . .
C40 C 0.8847(6) 0.6676(6) 0.4313(4) 0.0306(15) Uani 1 1 d . . .
H40 H 0.8632 0.6252 0.4080 0.037 Uiso 1 1 calc R . .
C38 C 0.9479(7) 0.7945(7) 0.4508(4) 0.0388(18) Uani 1 1 d . . .
H38 H 0.9784 0.8558 0.4432 0.047 Uiso 1 1 calc R . .
C37 C 0.9506(7) 0.8011(8) 0.3216(4) 0.046(2) Uani 1 1 d . . .
H37A H 0.9463 0.7481 0.2975 0.069 Uiso 1 1 calc R . .
H37B H 1.0279 0.8123 0.3101 0.069 Uiso 1 1 calc R . .
H37C H 0.8919 0.8737 0.3054 0.069 Uiso 1 1 calc R . .
C41 C 0.8294(6) 0.5673(6) 0.5572(4) 0.0321(16) Uani 1 1 d . . .
H41A H 0.7572 0.6071 0.5816 0.039 Uiso 1 1 calc R . .
H41B H 0.8860 0.5246 0.5931 0.039 Uiso 1 1 calc R . .
O9 O 0.1237(4) 0.5257(4) 0.0496(3) 0.0315(11) Uani 1 1 d . . .
C42 C 0.8031(7) 0.4848(6) 0.5282(4) 0.0385(18) Uani 1 1 d . . .
H42A H 0.7466 0.5266 0.4928 0.058 Uiso 1 1 calc R . .
H42B H 0.7709 0.4316 0.5675 0.058 Uiso 1 1 calc R . .
H42C H 0.8747 0.4431 0.5055 0.058 Uiso 1 1 calc R . .
C43 C 0.0431(6) 0.4675(6) 0.0922(4) 0.0336(16) Uani 1 1 d . . .
H43A H -0.0357 0.5100 0.0772 0.040 Uiso 1 1 calc R . .
H43B H 0.0421 0.4633 0.1430 0.040 Uiso 1 1 calc R . .
C44 C 0.0748(7) 0.3529(7) 0.0847(5) 0.048(2) Uani 1 1 d . . .
H44A H 0.0087 0.3216 0.1058 0.057 Uiso 1 1 calc R . .
H44B H 0.0862 0.3583 0.0330 0.057 Uiso 1 1 calc R . .
O10 O 0.1771(5) 0.2744(5) 0.1169(5) 0.077(3) Uani 1 1 d . . .
C46 C 0.3560(13) 0.1791(13) 0.1680(7) 0.093(3) Uani 1 1 d U . .
H46A H 0.4381 0.1791 0.1561 0.112 Uiso 1 1 calc R . .
H46B H 0.3482 0.1139 0.1562 0.112 Uiso 1 1 calc R . .
C45 C 0.2783(12) 0.2897(12) 0.1228(8) 0.093(3) Uani 1 1 d U . .
H45A H 0.2624 0.3507 0.1458 0.112 Uiso 1 1 calc R . .
H45B H 0.3187 0.3126 0.0747 0.112 Uiso 1 1 calc R . .
N9 N 0.3832(8) 0.4652(11) 0.2276(4) 0.081(4) Uani 1 1 d . . .
C50 C 0.4072(8) 0.5650(12) 0.1923(4) 0.063(3) Uani 1 1 d . . .
H50 H 0.4787 0.5744 0.1667 0.076 Uiso 1 1 calc R . .
N10 N 0.3149(10) 0.6431(11) 0.2007(5) 0.085(3) Uani 1 1 d . . .
C48 C 0.2303(9) 0.5967(13) 0.2426(5) 0.066(3) Uani 1 1 d . . .
H48 H 0.1542 0.6354 0.2584 0.079 Uiso 1 1 calc R . .
C51 C 0.4724(10) 0.3535(11) 0.2333(5) 0.073(3) Uani 1 1 d . . .
H51A H 0.5240 0.3396 0.2693 0.110 Uiso 1 1 calc R . .
H51B H 0.5179 0.3537 0.1869 0.110 Uiso 1 1 calc R . .
H51C H 0.4341 0.2938 0.2474 0.110 Uiso 1 1 calc R . .
C52 C 0.2811(15) 0.480(2) 0.2565(6) 0.118(7) Uani 1 1 d . . .
H52 H 0.2451 0.4228 0.2828 0.142 Uiso 1 1 calc R . .
C54 C 0.3092(15) 0.7496(16) 0.1759(10) 0.115(4) Uani 1 1 d U . .
H54A H 0.2563 0.7816 0.2133 0.138 Uiso 1 1 calc R . .
H54B H 0.2621 0.7748 0.1351 0.138 Uiso 1 1 calc R . .
C55 C 0.3819(15) 0.8175(15) 0.1524(9) 0.115(4) Uani 1 1 d U . .
H55A H 0.4422 0.7910 0.1851 0.173 Uiso 1 1 calc R . .
H55B H 0.3370 0.8957 0.1509 0.173 Uiso 1 1 calc R . .
H55C H 0.4181 0.8141 0.1043 0.173 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
C1 O1 1.230(7) . ?
C1 N2 1.355(8) . ?
C1 N1 1.376(8) . ?
C12 C11 1.375(10) . ?
C12 O7 1.375(8) . ?
C12 C13 1.394(9) . ?
C14 C13 1.372(9) . ?
C14 C9 1.384(9) . ?
C14 H14 0.9500 . ?
C9 C10 1.375(9) . ?
C9 N4 1.426(8) . ?
C8 O3 1.230(8) . ?
C8 N4 1.347(9) . ?
C8 N3 1.378(9) . ?
C11 C10 1.405(10) . ?
C11 H11 0.9500 . ?
C13 H13 0.9500 . ?
C10 H10 0.9500 . ?
C2 C3 1.387(10) . ?
C2 C7 1.407(10) . ?
C2 N2 1.421(8) . ?
C7 C6 1.387(10) . ?
C7 N3 1.413(9) . ?
C6 C5 1.385(11) . ?
C6 H6 0.9500 . ?
C4 C5 1.375(12) . ?
C4 C3 1.393(10) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C3 H3 0.9500 . ?
C16 O7 1.431(8) . ?
C16 C17 1.487(11) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 O8 1.422(9) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C23 1.400(9) . ?
C18 N1 1.406(8) . ?
C18 C19 1.408(9) . ?
C23 C22 1.396(9) . ?
C23 N5 1.409(8) . ?
C21 C22 1.394(10) . ?
C21 C20 1.399(10) . ?
C21 H21 0.9500 . ?
C19 C20 1.377(10) . ?
C19 H19 0.9500 . ?
C22 H22 0.9500 . ?
C20 H20 0.9500 . ?
C24 O2 1.211(8) . ?
C24 N6 1.376(8) . ?
C24 N5 1.381(8) . ?
C30 C29 1.385(9) . ?
C30 C25 1.398(9) . ?
C30 H30 0.9500 . ?
C26 C25 1.393(9) . ?
C26 C27 1.396(9) . ?
C26 H26 0.9500 . ?
C25 N6 1.410(7) . ?
C27 C28 1.384(9) . ?
C27 H27 0.9500 . ?
C29 C28 1.402(9) . ?
C29 H29 0.9500 . ?
C28 O4 1.382(7) . ?
C31 O4 1.434(9) . ?
C31 C32 1.499(10) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 O5 1.427(9) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C34 O6 1.413(10) . ?
C34 C33 1.490(11) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C33 O5 1.431(8) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C36 O9 1.428(9) . ?
C36 C35 1.506(11) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C35 O6 1.429(9) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
O8 C46 1.564(15) . ?
N1 H1 0.8800 . ?
N2 H2 0.8800 . ?
N5 H5A 0.8800 . ?
N4 H4A 0.8800 . ?
N6 H6A 0.8800 . ?
N3 H3A 0.8800 . ?
N8 C40 1.323(9) . ?
N8 C39 1.376(9) . ?
N8 C41 1.468(9) . ?
N7 C40 1.352(10) . ?
N7 C38 1.378(10) . ?
N7 C37 1.458(10) . ?
C39 C38 1.344(11) . ?
C39 H39 0.9500 . ?
C40 H40 0.9500 . ?
C38 H38 0.9500 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C41 C42 1.518(11) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
O9 C43 1.425(8) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 C44 1.466(11) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 O10 1.438(10) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
O10 C45 1.353(15) . ?
C46 C45 1.541(19) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
N9 C52 1.254(17) . ?
N9 C50 1.365(15) . ?
N9 C51 1.489(17) . ?
C50 N10 1.274(15) . ?
C50 H50 0.9500 . ?
N10 C54 1.298(19) . ?
N10 C48 1.377(14) . ?
C48 C52 1.40(2) . ?
C48 H48 0.9500 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52 0.9500 . ?
C54 C55 1.38(2) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 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
O1 C1 N2 123.5(6) . . ?
O1 C1 N1 123.2(6) . . ?
N2 C1 N1 113.3(5) . . ?
C11 C12 O7 125.1(6) . . ?
C11 C12 C13 119.2(6) . . ?
O7 C12 C13 115.7(6) . . ?
C13 C14 C9 120.7(6) . . ?
C13 C14 H14 119.7 . . ?
C9 C14 H14 119.7 . . ?
C10 C9 C14 119.3(6) . . ?
C10 C9 N4 124.1(6) . . ?
C14 C9 N4 116.7(6) . . ?
O3 C8 N4 124.6(6) . . ?
O3 C8 N3 122.4(6) . . ?
N4 C8 N3 113.0(6) . . ?
C12 C11 C10 119.9(6) . . ?
C12 C11 H11 120.0 . . ?
C10 C11 H11 120.0 . . ?
C14 C13 C12 120.6(6) . . ?
C14 C13 H13 119.7 . . ?
C12 C13 H13 119.7 . . ?
C9 C10 C11 120.4(6) . . ?
C9 C10 H10 119.8 . . ?
C11 C10 H10 119.8 . . ?
C3 C2 C7 119.9(6) . . ?
C3 C2 N2 121.5(6) . . ?
C7 C2 N2 118.5(6) . . ?
C6 C7 C2 118.8(6) . . ?
C6 C7 N3 123.2(6) . . ?
C2 C7 N3 117.9(6) . . ?
C5 C6 C7 120.7(7) . . ?
C5 C6 H6 119.6 . . ?
C7 C6 H6 119.6 . . ?
C5 C4 C3 119.6(7) . . ?
C5 C4 H4 120.2 . . ?
C3 C4 H4 120.2 . . ?
C4 C5 C6 120.6(7) . . ?
C4 C5 H5 119.7 . . ?
C6 C5 H5 119.7 . . ?
C2 C3 C4 120.4(7) . . ?
C2 C3 H3 119.8 . . ?
C4 C3 H3 119.8 . . ?
O7 C16 C17 108.2(6) . . ?
O7 C16 H16A 110.1 . . ?
C17 C16 H16A 110.1 . . ?
O7 C16 H16B 110.1 . . ?
C17 C16 H16B 110.1 . . ?
H16A C16 H16B 108.4 . . ?
O8 C17 C16 109.3(6) . . ?
O8 C17 H17A 109.8 . . ?
C16 C17 H17A 109.8 . . ?
O8 C17 H17B 109.8 . . ?
C16 C17 H17B 109.8 . . ?
H17A C17 H17B 108.3 . . ?
C23 C18 N1 119.6(6) . . ?
C23 C18 C19 119.9(6) . . ?
N1 C18 C19 120.5(6) . . ?
C22 C23 C18 119.9(6) . . ?
C22 C23 N5 122.1(6) . . ?
C18 C23 N5 117.7(6) . . ?
C22 C21 C20 120.0(7) . . ?
C22 C21 H21 120.0 . . ?
C20 C21 H21 120.0 . . ?
C20 C19 C18 119.7(6) . . ?
C20 C19 H19 120.2 . . ?
C18 C19 H19 120.2 . . ?
C21 C22 C23 119.8(6) . . ?
C21 C22 H22 120.1 . . ?
C23 C22 H22 120.1 . . ?
C19 C20 C21 120.7(6) . . ?
C19 C20 H20 119.6 . . ?
C21 C20 H20 119.6 . . ?
O2 C24 N6 124.6(6) . . ?
O2 C24 N5 123.8(6) . . ?
N6 C24 N5 111.6(5) . . ?
C29 C30 C25 120.9(6) . . ?
C29 C30 H30 119.6 . . ?
C25 C30 H30 119.6 . . ?
C25 C26 C27 120.1(6) . . ?
C25 C26 H26 120.0 . . ?
C27 C26 H26 120.0 . . ?
C26 C25 C30 119.2(5) . . ?
C26 C25 N6 124.1(5) . . ?
C30 C25 N6 116.7(5) . . ?
C28 C27 C26 120.4(6) . . ?
C28 C27 H27 119.8 . . ?
C26 C27 H27 119.8 . . ?
C30 C29 C28 119.5(6) . . ?
C30 C29 H29 120.2 . . ?
C28 C29 H29 120.2 . . ?
O4 C28 C27 125.0(6) . . ?
O4 C28 C29 115.1(6) . . ?
C27 C28 C29 119.9(6) . . ?
O4 C31 C32 107.8(7) . . ?
O4 C31 H31A 110.2 . . ?
C32 C31 H31A 110.2 . . ?
O4 C31 H31B 110.2 . . ?
C32 C31 H31B 110.2 . . ?
H31A C31 H31B 108.5 . . ?
O5 C32 C31 109.8(6) . . ?
O5 C32 H32A 109.7 . . ?
C31 C32 H32A 109.7 . . ?
O5 C32 H32B 109.7 . . ?
C31 C32 H32B 109.7 . . ?
H32A C32 H32B 108.2 . . ?
O6 C34 C33 110.3(7) . . ?
O6 C34 H34A 109.6 . . ?
C33 C34 H34A 109.6 . . ?
O6 C34 H34B 109.6 . . ?
C33 C34 H34B 109.6 . . ?
H34A C34 H34B 108.1 . . ?
O5 C33 C34 110.1(6) . . ?
O5 C33 H33A 109.6 . . ?
C34 C33 H33A 109.6 . . ?
O5 C33 H33B 109.6 . . ?
C34 C33 H33B 109.6 . . ?
H33A C33 H33B 108.2 . . ?
O9 C36 C35 112.0(6) . . ?
O9 C36 H36A 109.2 . . ?
C35 C36 H36A 109.2 . . ?
O9 C36 H36B 109.2 . . ?
C35 C36 H36B 109.2 . . ?
H36A C36 H36B 107.9 . . ?
O6 C35 C36 107.4(6) . . ?
O6 C35 H35A 110.2 . . ?
C36 C35 H35A 110.2 . . ?
O6 C35 H35B 110.2 . . ?
C36 C35 H35B 110.2 . . ?
H35A C35 H35B 108.5 . . ?
C32 O5 C33 110.7(5) . . ?
C28 O4 C31 116.8(5) . . ?
C34 O6 C35 112.2(6) . . ?
C12 O7 C16 117.7(6) . . ?
C17 O8 C46 109.0(8) . . ?
C1 N1 C18 124.3(5) . . ?
C1 N1 H1 117.8 . . ?
C18 N1 H1 117.8 . . ?
C1 N2 C2 124.0(5) . . ?
C1 N2 H2 118.0 . . ?
C2 N2 H2 118.0 . . ?
C24 N5 C23 126.3(6) . . ?
C24 N5 H5A 116.9 . . ?
C23 N5 H5A 116.9 . . ?
C8 N4 C9 128.6(6) . . ?
C8 N4 H4A 115.7 . . ?
C9 N4 H4A 115.7 . . ?
C24 N6 C25 127.8(5) . . ?
C24 N6 H6A 116.1 . . ?
C25 N6 H6A 116.1 . . ?
C8 N3 C7 125.7(6) . . ?
C8 N3 H3A 117.2 . . ?
C7 N3 H3A 117.2 . . ?
C40 N8 C39 109.0(6) . . ?
C40 N8 C41 127.0(6) . . ?
C39 N8 C41 123.9(6) . . ?
C40 N7 C38 108.1(6) . . ?
C40 N7 C37 125.3(7) . . ?
C38 N7 C37 126.6(7) . . ?
C38 C39 N8 107.4(7) . . ?
C38 C39 H39 126.3 . . ?
N8 C39 H39 126.3 . . ?
N8 C40 N7 108.1(6) . . ?
N8 C40 H40 125.9 . . ?
N7 C40 H40 125.9 . . ?
C39 C38 N7 107.3(7) . . ?
C39 C38 H38 126.4 . . ?
N7 C38 H38 126.4 . . ?
N7 C37 H37A 109.5 . . ?
N7 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
N7 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
N8 C41 C42 112.8(6) . . ?
N8 C41 H41A 109.0 . . ?
C42 C41 H41A 109.0 . . ?
N8 C41 H41B 109.0 . . ?
C42 C41 H41B 109.0 . . ?
H41A C41 H41B 107.8 . . ?
C43 O9 C36 113.3(6) . . ?
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 . . ?
O9 C43 C44 110.7(6) . . ?
O9 C43 H43A 109.5 . . ?
C44 C43 H43A 109.5 . . ?
O9 C43 H43B 109.5 . . ?
C44 C43 H43B 109.5 . . ?
H43A C43 H43B 108.1 . . ?
O10 C44 C43 115.9(7) . . ?
O10 C44 H44A 108.3 . . ?
C43 C44 H44A 108.3 . . ?
O10 C44 H44B 108.3 . . ?
C43 C44 H44B 108.3 . . ?
H44A C44 H44B 107.4 . . ?
C45 O10 C44 130.9(9) . . ?
C45 C46 O8 111.1(11) . . ?
C45 C46 H46A 109.4 . . ?
O8 C46 H46A 109.4 . . ?
C45 C46 H46B 109.4 . . ?
O8 C46 H46B 109.4 . . ?
H46A C46 H46B 108.0 . . ?
O10 C45 C46 109.9(12) . . ?
O10 C45 H45A 109.7 . . ?
C46 C45 H45A 109.7 . . ?
O10 C45 H45B 109.7 . . ?
C46 C45 H45B 109.7 . . ?
H45A C45 H45B 108.2 . . ?
C52 N9 C50 112.0(15) . . ?
C52 N9 C51 125.4(14) . . ?
C50 N9 C51 122.4(9) . . ?
N10 C50 N9 106.4(9) . . ?
N10 C50 H50 126.8 . . ?
N9 C50 H50 126.8 . . ?
C50 N10 C54 122.4(14) . . ?
C50 N10 C48 110.0(13) . . ?
C54 N10 C48 127.5(15) . . ?
N10 C48 C52 104.7(11) . . ?
N10 C48 H48 127.7 . . ?
C52 C48 H48 127.7 . . ?
N9 C51 H51A 109.5 . . ?
N9 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
N9 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
N9 C52 C48 106.9(13) . . ?
N9 C52 H52 126.6 . . ?
C48 C52 H52 126.6 . . ?
N10 C54 C55 139.6(18) . . ?
N10 C54 H54A 102.2 . . ?
C55 C54 H54A 102.2 . . ?
N10 C54 H54B 102.2 . . ?
C55 C54 H54B 102.2 . . ?
H54A C54 H54B 104.8 . . ?
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 . . ?

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
C13 C14 C9 C10 -0.6(10) . . . . ?
C13 C14 C9 N4 -179.2(6) . . . . ?
O7 C12 C11 C10 179.5(6) . . . . ?
C13 C12 C11 C10 0.1(10) . . . . ?
C9 C14 C13 C12 1.7(10) . . . . ?
C11 C12 C13 C14 -1.5(10) . . . . ?
O7 C12 C13 C14 179.1(6) . . . . ?
C14 C9 C10 C11 -0.7(10) . . . . ?
N4 C9 C10 C11 177.8(6) . . . . ?
C12 C11 C10 C9 1.0(10) . . . . ?
C3 C2 C7 C6 1.7(11) . . . . ?
N2 C2 C7 C6 -177.0(7) . . . . ?
C3 C2 C7 N3 -174.5(7) . . . . ?
N2 C2 C7 N3 6.8(10) . . . . ?
C2 C7 C6 C5 -0.5(12) . . . . ?
N3 C7 C6 C5 175.4(8) . . . . ?
C3 C4 C5 C6 2.4(14) . . . . ?
C7 C6 C5 C4 -1.5(14) . . . . ?
C7 C2 C3 C4 -0.9(11) . . . . ?
N2 C2 C3 C4 177.8(7) . . . . ?
C5 C4 C3 C2 -1.2(12) . . . . ?
O7 C16 C17 O8 -73.5(8) . . . . ?
N1 C18 C23 C22 179.9(6) . . . . ?
C19 C18 C23 C22 0.6(11) . . . . ?
N1 C18 C23 N5 -5.3(9) . . . . ?
C19 C18 C23 N5 175.4(6) . . . . ?
C23 C18 C19 C20 -0.9(11) . . . . ?
N1 C18 C19 C20 179.8(7) . . . . ?
C20 C21 C22 C23 -1.1(13) . . . . ?
C18 C23 C22 C21 0.4(12) . . . . ?
N5 C23 C22 C21 -174.2(7) . . . . ?
C18 C19 C20 C21 0.2(12) . . . . ?
C22 C21 C20 C19 0.8(14) . . . . ?
C27 C26 C25 C30 1.2(9) . . . . ?
C27 C26 C25 N6 -177.9(6) . . . . ?
C29 C30 C25 C26 -1.4(9) . . . . ?
C29 C30 C25 N6 177.8(6) . . . . ?
C25 C26 C27 C28 0.7(10) . . . . ?
C25 C30 C29 C28 -0.2(9) . . . . ?
C26 C27 C28 O4 178.9(6) . . . . ?
C26 C27 C28 C29 -2.4(10) . . . . ?
C30 C29 C28 O4 -179.0(6) . . . . ?
C30 C29 C28 C27 2.1(10) . . . . ?
O4 C31 C32 O5 65.2(10) . . . . ?
O6 C34 C33 O5 -80.6(9) . . . . ?
O9 C36 C35 O6 -170.7(6) . . . . ?
C31 C32 O5 C33 174.7(8) . . . . ?
C34 C33 O5 C32 -176.1(8) . . . . ?
C27 C28 O4 C31 -11.8(10) . . . . ?
C29 C28 O4 C31 169.4(6) . . . . ?
C32 C31 O4 C28 -172.1(6) . . . . ?
C33 C34 O6 C35 -165.6(6) . . . . ?
C36 C35 O6 C34 -177.3(6) . . . . ?
C11 C12 O7 C16 5.5(10) . . . . ?
C13 C12 O7 C16 -175.1(6) . . . . ?
C17 C16 O7 C12 175.6(6) . . . . ?
C16 C17 O8 C46 171.0(8) . . . . ?
O1 C1 N1 C18 -0.6(9) . . . . ?
N2 C1 N1 C18 179.8(5) . . . . ?
C23 C18 N1 C1 135.1(7) . . . . ?
C19 C18 N1 C1 -45.6(9) . . . . ?
O1 C1 N2 C2 4.8(10) . . . . ?
N1 C1 N2 C2 -175.7(5) . . . . ?
C3 C2 N2 C1 50.5(9) . . . . ?
C7 C2 N2 C1 -130.8(7) . . . . ?
O2 C24 N5 C23 -8.8(10) . . . . ?
N6 C24 N5 C23 171.4(6) . . . . ?
C22 C23 N5 C24 -30.4(10) . . . . ?
C18 C23 N5 C24 154.9(6) . . . . ?
O3 C8 N4 C9 -2.0(11) . . . . ?
N3 C8 N4 C9 176.7(6) . . . . ?
C10 C9 N4 C8 11.0(11) . . . . ?
C14 C9 N4 C8 -170.4(6) . . . . ?
O2 C24 N6 C25 -3.9(10) . . . . ?
N5 C24 N6 C25 175.9(5) . . . . ?
C26 C25 N6 C24 -10.4(10) . . . . ?
C30 C25 N6 C24 170.5(6) . . . . ?
O3 C8 N3 C7 7.4(11) . . . . ?
N4 C8 N3 C7 -171.3(7) . . . . ?
C6 C7 N3 C8 34.2(12) . . . . ?
C2 C7 N3 C8 -149.8(7) . . . . ?
C40 N8 C39 C38 -0.4(8) . . . . ?
C41 N8 C39 C38 -178.1(6) . . . . ?
C39 N8 C40 N7 0.6(8) . . . . ?
C41 N8 C40 N7 178.2(6) . . . . ?
C38 N7 C40 N8 -0.6(8) . . . . ?
C37 N7 C40 N8 -178.9(7) . . . . ?
N8 C39 C38 N7 0.1(8) . . . . ?
C40 N7 C38 C39 0.3(8) . . . . ?
C37 N7 C38 C39 178.6(7) . . . . ?
C40 N8 C41 C42 7.7(10) . . . . ?
C39 N8 C41 C42 -175.1(6) . . . . ?
C35 C36 O9 C43 -70.6(8) . . . . ?
C36 O9 C43 C44 -148.2(7) . . . . ?
O9 C43 C44 O10 70.6(10) . . . . ?
C43 C44 O10 C45 -36.3(17) . . . . ?
C17 O8 C46 C45 -178.6(10) . . . . ?
C44 O10 C45 C46 175.4(11) . . . . ?
O8 C46 C45 O10 -82.5(14) . . . . ?
C52 N9 C50 N10 0.0(11) . . . . ?
C51 N9 C50 N10 -176.7(8) . . . . ?
N9 C50 N10 C54 177.4(12) . . . . ?
N9 C50 N10 C48 1.4(10) . . . . ?
C50 N10 C48 C52 -2.2(11) . . . . ?
C54 N10 C48 C52 -178.0(14) . . . . ?
C50 N9 C52 C48 -1.4(12) . . . . ?
C51 N9 C52 C48 175.1(9) . . . . ?
N10 C48 C52 N9 2.2(12) . . . . ?
C50 N10 C54 C55 -19(3) . . . . ?
C48 N10 C54 C55 156(2) . . . . ?

_diffrn_measured_fraction_theta_max 0.968
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.968
_refine_diff_density_max         3.243
_refine_diff_density_min         -4.472
_refine_diff_density_rms         0.161

######END
