# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2014

####################################################################### 
# 
# 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/. 
# 
# 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_mm168
_database_code_depnum_ccdc_archive 'CCDC 1033683'
_audit_update_record             
;
2014-11-11 deposited with the CCDC.
2014-12-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2012
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C57 H63 N3 O6'
_chemical_formula_weight         886.10

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

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.3178(10)
_cell_length_b                   21.3745(18)
_cell_length_c                   21.9731(18)
_cell_angle_alpha                70.045(4)
_cell_angle_beta                 76.206(5)
_cell_angle_gamma                88.942(5)
_cell_volume                     4840.8(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    100.0(2)
_cell_measurement_reflns_used    9895
_cell_measurement_theta_min      2.18
_cell_measurement_theta_max      25.41

_exptl_crystal_description       tablet
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.216
_exptl_crystal_F_000             1896
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.430
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.110
_exptl_absorpt_coefficient_mu    0.078
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.914
_exptl_absorpt_correction_T_max  0.991
_exptl_absorpt_process_details   'SADABS (Bruker, 2012)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100.0(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            73701
_diffrn_reflns_av_unetI/netI     0.0497
_diffrn_reflns_av_R_equivalents  0.0499
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.884
_diffrn_reflns_theta_max         25.464
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             17878
_reflns_number_gt                12415
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2012 (Sheldrick, 2012)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 ? 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
; 
 w=1/[σ²(Fo²)+(0.0658P)²+2.1772P] 
 where P=(Fo²+2Fc²)/3 
;
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         17878
_refine_ls_number_parameters     1270
_refine_ls_number_restraints     2246
_refine_ls_R_factor_all          0.0855
_refine_ls_R_factor_gt           0.0520
_refine_ls_wR_factor_ref         0.1429
_refine_ls_wR_factor_gt          0.1239
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_restrained_S_all      0.957
_refine_ls_shift/su_max          0.003
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.98934(14) 0.41843(8) 0.59627(8) 0.0290(4) Uani 1 1 d . U . . .
O2 O 0.74401(14) 0.34426(8) 0.81501(7) 0.0245(4) Uani 1 1 d . U . . .
O3 O 0.69834(15) 0.23513(8) 0.66255(8) 0.0274(4) Uani 1 1 d . U . . .
O4 O 1.36007(13) 0.54301(7) -0.05791(7) 0.0278(4) Uani 1 1 d . U . . .
O5 O 0.13947(13) -0.12084(7) 1.39330(7) 0.0247(3) Uani 1 1 d . U . . .
O6 O -0.0595(9) -0.1785(5) 1.2180(8) 0.022(2) Uani 0.570(3) 1 d D U P A 1
O7 O 0.96329(14) 0.41266(8) 1.07671(8) 0.0307(4) Uani 1 1 d . U . . .
O8 O 0.79162(14) 0.32814(8) 1.30816(7) 0.0250(4) Uani 1 1 d . U . . .
O9 O 0.66901(15) 0.22814(8) 1.16529(8) 0.0269(4) Uani 1 1 d . U . . .
O10 O 1.47184(14) 0.60655(7) 0.43109(7) 0.0280(4) Uani 1 1 d . U . . .
O11 O 0.09535(14) -0.11402(8) 1.87785(7) 0.0316(4) Uani 1 1 d . U . . .
O12 O -0.08640(14) -0.17188(8) 1.73629(8) 0.0342(4) Uani 1 1 d . U . . .
N1 N 1.03736(19) 0.40789(9) 0.47330(9) 0.0331(5) Uani 1 1 d . U . . .
N2 N 0.58511(16) 0.25326(9) 0.92335(9) 0.0240(4) Uani 1 1 d . U . . .
N3 N 0.521(2) 0.161(2) 0.7655(15) 0.022(2) Uani 0.570(3) 1 d D U P A 1
N4 N 1.00753(18) 0.40463(9) 0.95218(9) 0.0299(5) Uani 1 1 d . U . . .
N5 N 0.63137(16) 0.24066(9) 1.41981(9) 0.0242(4) Uani 1 1 d . U . . .
N6 N 0.51626(16) 0.14939(9) 1.28103(9) 0.0239(4) Uani 1 1 d . U . . .
C1 C 0.89847(19) 0.37499(10) 0.64223(10) 0.0205(5) Uani 1 1 d . U . . .
C2 C 0.86327(18) 0.38133(10) 0.70478(10) 0.0191(4) Uani 1 1 d . U . . .
H2A H 0.9002 0.4158 0.7136 0.023 Uiso 1 1 calc R U . . .
C3 C 0.77351(18) 0.33673(10) 0.75419(10) 0.0172(4) Uani 1 1 d . U . . .
C4 C 0.71683(18) 0.28682(10) 0.74184(10) 0.0174(4) Uani 1 1 d . U . . .
H4 H 0.6558 0.2563 0.7761 0.021 Uiso 1 1 calc R U . . .
C5 C 0.75119(18) 0.28234(10) 0.67837(10) 0.0188(4) Uani 1 1 d . U . . .
C6 C 0.84222(19) 0.32581(10) 0.62875(10) 0.0209(5) Uani 1 1 d . U . . .
H6 H 0.8659 0.3220 0.5858 0.025 Uiso 1 1 calc R U . . .
C7 C 1.1506(2) 0.43216(12) 0.43779(11) 0.0367(6) Uani 1 1 d . U . . .
H7 H 1.2068 0.4394 0.4611 0.044 Uiso 1 1 calc R U . . .
C8 C 1.1908(2) 0.44723(11) 0.37024(11) 0.0300(5) Uani 1 1 d . U . . .
H8 H 1.2719 0.4653 0.3476 0.036 Uiso 1 1 calc R U . . .
C9 C 1.1109(2) 0.43563(10) 0.33510(10) 0.0247(5) Uani 1 1 d . U . . .
C10 C 1.1436(2) 0.45010(11) 0.26315(11) 0.0257(5) Uani 1 1 d . U . . .
H10 H 1.0924 0.4295 0.2459 0.031 Uiso 1 1 calc R U . . .
C11 C 1.2377(2) 0.48913(11) 0.21953(11) 0.0250(5) Uani 1 1 d . U . . .
H11 H 1.2893 0.5094 0.2369 0.030 Uiso 1 1 calc R U . . .
C12 C 1.27032(19) 0.50428(10) 0.14668(10) 0.0211(5) Uani 1 1 d . U . . .
C13 C 1.36765(19) 0.54980(10) 0.10641(10) 0.0222(5) Uani 1 1 d . U . . .
H13 H 1.4121 0.5711 0.1263 0.027 Uiso 1 1 calc R U . . .
C14 C 1.4015(2) 0.56485(11) 0.03735(11) 0.0252(5) Uani 1 1 d . U . . .
H14 H 1.4685 0.5959 0.0103 0.030 Uiso 1 1 calc R U . . .
C15 C 1.3347(2) 0.53328(10) 0.00884(10) 0.0230(5) Uani 1 1 d . U . . .
C16 C 1.45573(19) 0.59152(11) -0.10218(10) 0.0242(5) Uani 1 1 d . U . . .
H16A H 1.5342 0.5788 -0.0905 0.029 Uiso 1 1 calc R U . . .
H16B H 1.4385 0.6357 -0.0981 0.029 Uiso 1 1 calc R U . . .
C17 C 1.4637(2) 0.59493(11) -0.17200(10) 0.0250(5) Uani 1 1 d . U . . .
H17A H 1.3832 0.6048 -0.1821 0.030 Uiso 1 1 calc R U . . .
H17B H 1.4843 0.5511 -0.1760 0.030 Uiso 1 1 calc R U . . .
C18 C 1.5591(2) 0.64813(12) -0.22232(11) 0.0300(5) Uani 1 1 d . U . . .
H18A H 1.6394 0.6379 -0.2121 0.036 Uiso 1 1 calc R U . . .
H18B H 1.5388 0.6917 -0.2175 0.036 Uiso 1 1 calc R U . . .
C19 C 1.5687(2) 0.65371(13) -0.29433(11) 0.0356(6) Uani 1 1 d . U . . .
H19A H 1.6334 0.6877 -0.3243 0.053 Uiso 1 1 calc R U . . .
H19B H 1.4909 0.6664 -0.3056 0.053 Uiso 1 1 calc R U . . .
H19C H 1.5880 0.6106 -0.2994 0.053 Uiso 1 1 calc R U . . .
C20 C 1.2381(2) 0.48863(12) 0.04910(11) 0.0313(6) Uani 1 1 d . U . . .
H20 H 1.1924 0.4675 0.0296 0.038 Uiso 1 1 calc R U . . .
C21 C 1.2069(2) 0.47420(12) 0.11626(11) 0.0299(5) Uani 1 1 d . U . . .
H21 H 1.1401 0.4429 0.1429 0.036 Uiso 1 1 calc R U . . .
C22 C 0.9939(2) 0.40845(11) 0.37256(11) 0.0271(5) Uani 1 1 d . U . . .
H22 H 0.9368 0.3980 0.3515 0.032 Uiso 1 1 calc R U . . .
C23 C 0.9619(2) 0.39694(11) 0.43986(11) 0.0307(5) Uani 1 1 d . U . . .
H23 H 0.8808 0.3801 0.4639 0.037 Uiso 1 1 calc R U . . .
C24 C 0.50154(19) 0.20455(11) 0.93491(10) 0.0241(5) Uani 1 1 d . U . . .
H24 H 0.4765 0.2010 0.8978 0.029 Uiso 1 1 calc R U . . .
C25 C 0.4494(2) 0.15914(11) 0.99733(10) 0.0247(5) Uani 1 1 d . U . . .
H25 H 0.3907 0.1253 1.0025 0.030 Uiso 1 1 calc R U . . .
C26 C 0.4838(2) 0.16325(11) 1.05318(10) 0.0242(5) Uani 1 1 d . U . . .
C27 C 0.4360(2) 0.11686(11) 1.12133(11) 0.0258(5) Uani 1 1 d . U . . .
H27 H 0.4770 0.1176 1.1541 0.031 Uiso 1 1 calc R U . . .
C28 C 0.3396(2) 0.07377(11) 1.14088(11) 0.0258(5) Uani 1 1 d . U . . .
H28 H 0.2983 0.0752 1.1076 0.031 Uiso 1 1 calc R U . . .
C29 C 0.28897(19) 0.02413(10) 1.20753(10) 0.0218(5) Uani 1 1 d . U . . .
C30 C 0.18505(19) -0.01538(11) 1.21723(11) 0.0241(5) Uani 1 1 d . U . . .
H30 H 0.1484 -0.0079 1.1809 0.029 Uiso 1 1 calc R U . . .
C31 C 0.13302(19) -0.06476(10) 1.27702(10) 0.0221(5) Uani 1 1 d . U . . .
H31 H 0.0626 -0.0910 1.2814 0.027 Uiso 1 1 calc R U . . .
C32 C 0.18456(18) -0.07578(10) 1.33098(10) 0.0191(4) Uani 1 1 d . U . . .
C33 C 0.0429(2) -0.16671(11) 1.40106(11) 0.0258(5) Uani 1 1 d . U . . .
H33A H 0.0681 -0.1912 1.3696 0.031 Uiso 1 1 calc R U . . .
H33B H -0.0296 -0.1425 1.3913 0.031 Uiso 1 1 calc R U . . .
C34 C 0.0124(2) -0.21518(11) 1.47235(11) 0.0262(5) Uani 1 1 d . U . . .
H34A H -0.0420 -0.2525 1.4755 0.031 Uiso 1 1 calc R U . . .
H34B H 0.0886 -0.2340 1.4831 0.031 Uiso 1 1 calc R U . . .
C35 C -0.0485(2) -0.18527(11) 1.52421(11) 0.0288(5) Uani 1 1 d . U . . .
H35A H -0.1226 -0.1642 1.5126 0.035 Uiso 1 1 calc R U . . .
H35B H 0.0076 -0.1501 1.5238 0.035 Uiso 1 1 calc R U . . .
C36 C -0.0836(2) -0.23771(12) 1.59390(12) 0.0389(6) Uani 1 1 d . U . . .
H36A H -0.1401 -0.2723 1.5946 0.058 Uiso 1 1 calc R U . . .
H36B H -0.1230 -0.2167 1.6261 0.058 Uiso 1 1 calc R U . . .
H36C H -0.0102 -0.2579 1.6059 0.058 Uiso 1 1 calc R U . . .
C37 C 0.28966(18) -0.03721(10) 1.32244(10) 0.0208(5) Uani 1 1 d . U . . .
H37 H 0.3264 -0.0449 1.3587 0.025 Uiso 1 1 calc R U . . .
C38 C 0.34066(19) 0.01178(10) 1.26215(11) 0.0226(5) Uani 1 1 d . U . . .
H38 H 0.4119 0.0376 1.2575 0.027 Uiso 1 1 calc R U . . .
C39 C 0.5687(2) 0.21487(11) 1.04071(11) 0.0282(5) Uani 1 1 d . U . . .
H39 H 0.5943 0.2207 1.0767 0.034 Uiso 1 1 calc R U . . .
C40 C 0.6157(2) 0.25735(11) 0.97682(11) 0.0271(5) Uani 1 1 d . U . . .
H40 H 0.6739 0.2920 0.9702 0.032 Uiso 1 1 calc R U . . .
C41 C 0.4031(11) 0.1722(5) 0.7788(3) 0.0221(14) Uani 0.570(3) 1 d D U P A 1
H41 H 0.3745 0.2055 0.7453 0.027 Uiso 0.570(3) 1 calc R U P A 1
C42 C 0.3189(5) 0.1382(3) 0.8382(3) 0.0197(10) Uani 0.570(3) 1 d . U P A 1
H42 H 0.2375 0.1511 0.8461 0.024 Uiso 0.570(3) 1 calc R U P A 1
C43 C 0.3550(5) 0.0849(3) 0.8861(2) 0.0146(9) Uani 0.570(3) 1 d . U P A 1
C44 C 0.2655(3) 0.04591(19) 0.94738(19) 0.0184(9) Uani 0.570(3) 1 d . U P A 1
H44 H 0.1887 0.0638 0.9570 0.022 Uiso 0.570(3) 1 calc R U P A 1
C45 C 0.2831(5) -0.0125(3) 0.9906(2) 0.0209(10) Uani 0.570(3) 1 d . U P A 1
H45 H 0.3618 -0.0287 0.9817 0.025 Uiso 0.570(3) 1 calc R U P A 1
C46 C 0.1925(3) -0.0550(2) 1.0513(2) 0.0168(10) Uani 0.570(3) 1 d G U P A 1
C47 C 0.0809(4) -0.0331(2) 1.0758(2) 0.0166(11) Uani 0.570(3) 1 d G U P A 1
H47 H 0.0615 0.0112 1.0549 0.020 Uiso 0.570(3) 1 calc R U P A 1
C48 C -0.0023(5) -0.0762(3) 1.1311(3) 0.0189(9) Uani 0.570(3) 1 d DG U P A 1
H48 H -0.0786 -0.0612 1.1479 0.023 Uiso 0.570(3) 1 calc R U P A 1
C49 C 0.0260(7) -0.1411(3) 1.1617(5) 0.0192(10) Uani 0.570(3) 1 d DG U P A 1
C54 C 0.1377(7) -0.1630(3) 1.1371(4) 0.0220(9) Uani 0.570(3) 1 d DG U P A 1
H54 H 0.1571 -0.2074 1.1581 0.026 Uiso 0.570(3) 1 calc R U P A 1
C55 C 0.2209(5) -0.1200(3) 1.0819(3) 0.0191(9) Uani 0.570(3) 1 d G U P A 1
H55 H 0.2972 -0.1349 1.0651 0.023 Uiso 0.570(3) 1 calc R U P A 1
C50 C -0.040(4) -0.248(3) 1.2479(19) 0.0254(12) Uani 0.570(3) 1 d D U P A 1
H50A H 0.0294 -0.2526 1.2691 0.030 Uiso 0.570(3) 1 calc R U P A 1
H50B H -0.0191 -0.2690 1.2130 0.030 Uiso 0.570(3) 1 calc R U P A 1
C51 C -0.154(2) -0.2838(14) 1.2996(10) 0.0214(19) Uani 0.570(3) 1 d D U P A 1
H51A H -0.1428 -0.3321 1.3183 0.026 Uiso 0.570(3) 1 calc R U P A 1
H51B H -0.2238 -0.2780 1.2790 0.026 Uiso 0.570(3) 1 calc R U P A 1
C52 C -0.177(2) -0.2541(10) 1.3545(8) 0.027(2) Uani 0.570(3) 1 d D U P A 1
H52A H -0.1960 -0.2069 1.3364 0.033 Uiso 0.570(3) 1 calc R U P A 1
H52B H -0.1033 -0.2555 1.3715 0.033 Uiso 0.570(3) 1 calc R U P A 1
C53 C -0.284(3) -0.2929(19) 1.4113(12) 0.041(3) Uani 0.570(3) 1 d D U P A 1
H53A H -0.3593 -0.2851 1.3964 0.061 Uiso 0.570(3) 1 calc R U P A 1
H53B H -0.2897 -0.2780 1.4494 0.061 Uiso 0.570(3) 1 calc R U P A 1
H53C H -0.2702 -0.3406 1.4248 0.061 Uiso 0.570(3) 1 calc R U P A 1
C56 C 0.4775(5) 0.0711(5) 0.8729(5) 0.0195(16) Uani 0.570(3) 1 d . U P A 1
H56 H 0.5080 0.0354 0.9034 0.023 Uiso 0.570(3) 1 calc R U P A 1
C57 C 0.5533(11) 0.1122(12) 0.8128(11) 0.0197(17) Uani 0.570(3) 1 d D U P A 1
H57 H 0.6373 0.1038 0.8050 0.024 Uiso 0.570(3) 1 calc R U P A 1
C58 C 0.88398(18) 0.36724(10) 1.12909(10) 0.0211(5) Uani 1 1 d . U . . .
C59 C 0.87384(18) 0.37046(10) 1.19208(10) 0.0214(5) Uani 1 1 d . U . . .
H59 H 0.9197 0.4041 1.1975 0.026 Uiso 1 1 calc R U . . .
C60 C 0.79633(18) 0.32425(10) 1.24698(10) 0.0184(4) Uani 1 1 d . U . . .
C61 C 0.72661(17) 0.27547(10) 1.23979(10) 0.0171(4) Uani 1 1 d . U . . .
H61 H 0.6734 0.2439 1.2776 0.021 Uiso 1 1 calc R U . . .
C62 C 0.73664(18) 0.27397(10) 1.17586(10) 0.0185(4) Uani 1 1 d . U . . .
C63 C 0.81479(18) 0.31902(10) 1.12079(10) 0.0208(5) Uani 1 1 d . U . . .
H63 H 0.8213 0.3172 1.0775 0.025 Uiso 1 1 calc R U . . .
C64 C 1.1154(2) 0.43951(13) 0.92062(12) 0.0385(6) Uani 1 1 d . U . . .
H64 H 1.1595 0.4523 0.9467 0.046 Uiso 1 1 calc R U . . .
C65 C 1.1660(2) 0.45783(12) 0.85359(11) 0.0332(6) Uani 1 1 d . U . . .
H65 H 1.2430 0.4824 0.8345 0.040 Uiso 1 1 calc R U . . .
C66 C 1.10447(19) 0.44044(10) 0.81331(10) 0.0213(5) Uani 1 1 d . U . . .
C67 C 1.15236(19) 0.45990(10) 0.74110(10) 0.0229(5) Uani 1 1 d . U . . .
H67 H 1.1187 0.4369 0.7184 0.027 Uiso 1 1 calc R U . . .
C68 C 1.24021(19) 0.50786(10) 0.70507(11) 0.0229(5) Uani 1 1 d . U . . .
H68 H 1.2704 0.5305 0.7293 0.028 Uiso 1 1 calc R U . . .
C69 C 1.29623(18) 0.53026(10) 0.63356(10) 0.0222(5) Uani 1 1 d . U . . .
C70 C 1.3837(2) 0.58450(11) 0.60593(11) 0.0270(5) Uani 1 1 d . U . . .
H70 H 1.4044 0.6052 0.6343 0.032 Uiso 1 1 calc R U . . .
C71 C 1.4403(2) 0.60847(11) 0.53906(11) 0.0282(5) Uani 1 1 d . U . . .
H71 H 1.4991 0.6453 0.5218 0.034 Uiso 1 1 calc R U . . .
C72 C 1.41184(19) 0.57907(11) 0.49647(10) 0.0239(5) Uani 1 1 d . U . . .
C73 C 1.4475(2) 0.57812(11) 0.38461(10) 0.0249(5) Uani 1 1 d . U . . .
H73A H 1.3606 0.5809 0.3835 0.030 Uiso 1 1 calc R U . . .
H73B H 1.4664 0.5306 0.3976 0.030 Uiso 1 1 calc R U . . .
C74 C 1.5277(2) 0.61764(11) 0.31756(10) 0.0248(5) Uani 1 1 d . U . . .
H74A H 1.6139 0.6151 0.3202 0.030 Uiso 1 1 calc R U . . .
H74B H 1.5085 0.6650 0.3061 0.030 Uiso 1 1 calc R U . . .
C75 C 1.5127(2) 0.59323(12) 0.26236(11) 0.0280(5) Uani 1 1 d . U . . .
H75A H 1.4254 0.5917 0.2622 0.034 Uiso 1 1 calc R U . . .
H75B H 1.5399 0.5474 0.2712 0.034 Uiso 1 1 calc R U . . .
C76 C 1.5863(2) 0.63866(13) 0.19427(11) 0.0369(6) Uani 1 1 d . U . . .
H76A H 1.5775 0.6207 0.1599 0.055 Uiso 1 1 calc R U . . .
H76B H 1.6725 0.6410 0.1947 0.055 Uiso 1 1 calc R U . . .
H76C H 1.5562 0.6834 0.1844 0.055 Uiso 1 1 calc R U . . .
C77 C 1.3257(2) 0.52511(11) 0.52254(11) 0.0282(5) Uani 1 1 d . U . . .
H77 H 1.3057 0.5044 0.4940 0.034 Uiso 1 1 calc R U . . .
C78 C 1.2689(2) 0.50151(11) 0.59016(11) 0.0273(5) Uani 1 1 d . U . . .
H78 H 1.2099 0.4648 0.6073 0.033 Uiso 1 1 calc R U . . .
C79 C 0.99345(19) 0.40320(11) 0.84603(10) 0.0242(5) Uani 1 1 d . U . . .
H79 H 0.9481 0.3887 0.8215 0.029 Uiso 1 1 calc R U . . .
C80 C 0.9497(2) 0.38750(11) 0.91379(11) 0.0278(5) Uani 1 1 d . U . . .
H80 H 0.8731 0.3628 0.9345 0.033 Uiso 1 1 calc R U . . .
C81 C 0.5277(2) 0.20481(11) 1.43121(11) 0.0260(5) Uani 1 1 d . U . . .
H81 H 0.4974 0.2065 1.3940 0.031 Uiso 1 1 calc R U . . .
C82 C 0.4625(2) 0.16559(11) 1.49398(11) 0.0299(5) Uani 1 1 d . U . . .
H82 H 0.3897 0.1407 1.4993 0.036 Uiso 1 1 calc R U . . .
C83 C 0.5047(2) 0.16266(11) 1.55013(11) 0.0269(5) Uani 1 1 d . U . . .
C84 C 0.4433(2) 0.12062(11) 1.61873(11) 0.0285(5) Uani 1 1 d . U . . .
H84 H 0.4825 0.1186 1.6530 0.034 Uiso 1 1 calc R U . . .
C85 C 0.3379(2) 0.08536(11) 1.63674(11) 0.0284(5) Uani 1 1 d . U . . .
H85 H 0.2955 0.0921 1.6028 0.034 Uiso 1 1 calc R U . . .
C86 C 0.27784(19) 0.03686(11) 1.70295(11) 0.0240(5) Uani 1 1 d . U . . .
C87 C 0.1672(2) 0.00416(11) 1.71001(11) 0.0275(5) Uani 1 1 d . U . . .
H87 H 0.1304 0.0167 1.6733 0.033 Uiso 1 1 calc R U . . .
C88 C 0.1095(2) -0.04544(11) 1.76811(11) 0.0263(5) Uani 1 1 d . U . . .
H88 H 0.0342 -0.0666 1.7711 0.032 Uiso 1 1 calc R U . . .
C89 C 0.16096(19) -0.06483(11) 1.82258(10) 0.0231(5) Uani 1 1 d . U . . .
C90 C 0.1496(2) -0.14132(12) 1.93182(12) 0.0353(6) Uani 1 1 d . U . . .
H90A H 0.1610 -0.1072 1.9514 0.042 Uiso 1 1 calc R U . . .
H90B H 0.2303 -0.1570 1.9164 0.042 Uiso 1 1 calc R U . . .
C91 C 0.0653(2) -0.19938(12) 1.98351(12) 0.0358(6) Uani 1 1 d . U . . .
H91A H 0.1060 -0.2221 2.0196 0.043 Uiso 1 1 calc R U . . .
H91B H 0.0523 -0.2318 1.9622 0.043 Uiso 1 1 calc R U . . .
C92 C -0.0582(2) -0.17967(11) 2.01433(11) 0.0287(5) Uani 1 1 d . U . . .
H92A H -0.0458 -0.1452 2.0334 0.034 Uiso 1 1 calc R U . . .
H92B H -0.1019 -0.1599 1.9789 0.034 Uiso 1 1 calc R U . . .
C93 C -0.1362(2) -0.23865(13) 2.06883(13) 0.0454(7) Uani 1 1 d . U . . .
H93A H -0.1465 -0.2735 2.0506 0.068 Uiso 1 1 calc R U . . .
H93B H -0.2162 -0.2241 2.0855 0.068 Uiso 1 1 calc R U . . .
H93C H -0.0961 -0.2563 2.1056 0.068 Uiso 1 1 calc R U . . .
C94 C 0.27122(19) -0.03268(11) 1.81742(11) 0.0255(5) Uani 1 1 d . U . . .
H94 H 0.3073 -0.0450 1.8543 0.031 Uiso 1 1 calc R U . . .
C95 C 0.32782(19) 0.01738(11) 1.75813(11) 0.0250(5) Uani 1 1 d . U . . .
H95 H 0.4027 0.0389 1.7552 0.030 Uiso 1 1 calc R U . . .
C96 C 0.6121(2) 0.19997(12) 1.53789(11) 0.0323(6) Uani 1 1 d . U . . .
H96 H 0.6452 0.1996 1.5739 0.039 Uiso 1 1 calc R U . . .
C97 C 0.6701(2) 0.23741(12) 1.47343(11) 0.0326(6) Uani 1 1 d . U . . .
H97 H 0.7432 0.2628 1.4665 0.039 Uiso 1 1 calc R U . . .
C98 C 0.3974(2) 0.15458(11) 1.30667(11) 0.0264(5) Uani 1 1 d . U . . .
H98 H 0.3566 0.1893 1.2813 0.032 Uiso 1 1 calc R U . . .
C99 C 0.3321(2) 0.11206(11) 1.36782(11) 0.0260(5) Uani 1 1 d . U . . .
H99 H 0.2487 0.1182 1.3839 0.031 Uiso 1 1 calc R U . . .
C100 C 0.3883(2) 0.05999(10) 1.40603(10) 0.0232(5) Uani 1 1 d . U . . .
C101 C 0.3246(2) 0.00928(11) 1.46989(11) 0.0266(5) Uani 1 1 d . U . . .
H101 H 0.3693 -0.0266 1.4901 0.032 Uiso 1 1 calc R U . . .
C102 C 0.2092(2) 0.01022(11) 1.50119(11) 0.0258(5) Uani 1 1 d . U . . .
H102 H 0.1677 0.0479 1.4814 0.031 Uiso 1 1 calc R U . . .
C103 C 0.13869(19) -0.03962(10) 1.56234(10) 0.0229(5) Uani 1 1 d . U . . .
C104 C 0.02242(19) -0.02525(10) 1.59151(11) 0.0242(5) Uani 1 1 d . U . . .
H104 H -0.0080 0.0163 1.5707 0.029 Uiso 1 1 calc R U . . .
C105 C -0.04903(19) -0.06961(10) 1.64947(11) 0.0233(5) Uani 1 1 d . U . . .
H105 H -0.1272 -0.0583 1.6686 0.028 Uiso 1 1 calc R U . . .
C106 C -0.00695(19) -0.13091(11) 1.68004(10) 0.0230(5) Uani 1 1 d . U . . .
C107 C -0.0461(2) -0.23723(12) 1.76910(13) 0.0413(7) Uani 1 1 d . U . . .
H10A H 0.0254 -0.2321 1.7861 0.050 Uiso 1 1 calc R U . . .
H10B H -0.0221 -0.2610 1.7369 0.050 Uiso 1 1 calc R U . . .
C108 C -0.1503(2) -0.27659(13) 1.82643(14) 0.0455(7) Uani 1 1 d . U . . .
H10C H -0.2238 -0.2762 1.8093 0.055 Uiso 1 1 calc R U . . .
H10D H -0.1293 -0.3235 1.8434 0.055 Uiso 1 1 calc R U . . .
C109 C -0.1801(3) -0.25107(16) 1.88269(14) 0.0555(8) Uani 1 1 d . U . . .
H10E H -0.2083 -0.2055 1.8671 0.067 Uiso 1 1 calc R U . . .
H10F H -0.1057 -0.2484 1.8982 0.067 Uiso 1 1 calc R U . . .
C110 C -0.2808(3) -0.29691(15) 1.94180(15) 0.0626(9) Uani 1 1 d . U . . .
H11A H -0.3536 -0.3007 1.9262 0.094 Uiso 1 1 calc R U . . .
H11B H -0.3013 -0.2777 1.9773 0.094 Uiso 1 1 calc R U . . .
H11C H -0.2510 -0.3412 1.9592 0.094 Uiso 1 1 calc R U . . .
C111 C 0.10842(19) -0.14683(11) 1.65237(11) 0.0262(5) Uani 1 1 d . U . . .
H111 H 0.1381 -0.1886 1.6732 0.031 Uiso 1 1 calc R U . . .
C112 C 0.17924(19) -0.10159(11) 1.59445(11) 0.0255(5) Uani 1 1 d . U . . .
H112 H 0.2579 -0.1128 1.5758 0.031 Uiso 1 1 calc R U . . .
C113 C 0.5111(2) 0.05557(11) 1.37964(11) 0.0244(5) Uani 1 1 d . U . . .
H113 H 0.5543 0.0214 1.4039 0.029 Uiso 1 1 calc R U . . .
C114 C 0.57057(19) 0.10037(11) 1.31849(11) 0.0236(5) Uani 1 1 d . U . . .
H114 H 0.6548 0.0962 1.3020 0.028 Uiso 1 1 calc R U . . .
O6B O -0.0797(13) -0.1844(7) 1.2167(10) 0.022(2) Uani 0.430(3) 1 d D U P A 2
N3B N 0.516(3) 0.157(3) 0.775(2) 0.022(2) Uani 0.430(3) 1 d D U P A 2
C41B C 0.3938(16) 0.1598(8) 0.8013(5) 0.0221(14) Uani 0.430(3) 1 d D U P A 2
H41B H 0.3506 0.1948 0.7782 0.027 Uiso 0.430(3) 1 calc R U P A 2
C42B C 0.3329(7) 0.1127(4) 0.8602(4) 0.0197(10) Uani 0.430(3) 1 d . U P A 2
H42B H 0.2472 0.1135 0.8759 0.024 Uiso 0.430(3) 1 calc R U P A 2
C43B C 0.3962(7) 0.0637(3) 0.8971(4) 0.0146(9) Uani 0.430(3) 1 d . U P A 2
C44B C 0.3352(6) 0.0110(3) 0.9611(3) 0.0255(15) Uani 0.430(3) 1 d . U P A 2
H44B H 0.3816 -0.0252 0.9786 0.031 Uiso 0.430(3) 1 calc R U P A 2
C45B C 0.2225(6) 0.0103(3) 0.9957(3) 0.0222(13) Uani 0.430(3) 1 d . U P A 2
H45B H 0.1804 0.0487 0.9786 0.027 Uiso 0.430(3) 1 calc R U P A 2
C46B C 0.1515(5) -0.0415(3) 1.0574(3) 0.0168(10) Uani 0.430(3) 1 d G U P A 2
C47B C 0.0387(5) -0.0258(3) 1.0883(3) 0.0166(11) Uani 0.430(3) 1 d G U P A 2
H47B H 0.0116 0.0176 1.0712 0.020 Uiso 0.430(3) 1 calc R U P A 2
C48B C -0.0346(7) -0.0737(4) 1.1443(5) 0.0189(9) Uani 0.430(3) 1 d DG U P A 2
H48B H -0.1117 -0.0630 1.1654 0.023 Uiso 0.430(3) 1 calc R U P A 2
C49B C 0.0050(10) -0.1372(5) 1.1693(6) 0.0192(10) Uani 0.430(3) 1 d DG U P A 2
C54B C 0.1179(10) -0.1529(4) 1.1383(6) 0.0220(9) Uani 0.430(3) 1 d DG U P A 2
H54B H 0.1449 -0.1963 1.1554 0.026 Uiso 0.430(3) 1 calc R U P A 2
C55B C 0.1911(6) -0.1051(4) 1.0823(4) 0.0191(9) Uani 0.430(3) 1 d G U P A 2
H55B H 0.2683 -0.1158 1.0612 0.023 Uiso 0.430(3) 1 calc R U P A 2
C50B C -0.040(5) -0.250(4) 1.247(2) 0.0254(12) Uani 0.430(3) 1 d D U P A 2
H50C H 0.0375 -0.2467 1.2596 0.030 Uiso 0.430(3) 1 calc R U P A 2
H50D H -0.0266 -0.2749 1.2152 0.030 Uiso 0.430(3) 1 calc R U P A 2
C51B C -0.141(3) -0.2844(19) 1.3077(13) 0.0214(19) Uani 0.430(3) 1 d D U P A 2
H51C H -0.1248 -0.3322 1.3241 0.026 Uiso 0.430(3) 1 calc R U P A 2
H51D H -0.2174 -0.2820 1.2925 0.026 Uiso 0.430(3) 1 calc R U P A 2
C52B C -0.167(3) -0.2613(14) 1.3670(11) 0.027(2) Uani 0.430(3) 1 d D U P A 2
H52C H -0.1717 -0.2123 1.3502 0.033 Uiso 0.430(3) 1 calc R U P A 2
H52D H -0.0960 -0.2704 1.3871 0.033 Uiso 0.430(3) 1 calc R U P A 2
C53B C -0.281(4) -0.291(3) 1.4224(17) 0.041(3) Uani 0.430(3) 1 d D U P A 2
H53D H -0.3528 -0.2823 1.4039 0.061 Uiso 0.430(3) 1 calc R U P A 2
H53E H -0.2877 -0.2712 1.4570 0.061 Uiso 0.430(3) 1 calc R U P A 2
H53F H -0.2760 -0.3395 1.4419 0.061 Uiso 0.430(3) 1 calc R U P A 2
C56B C 0.5219(8) 0.0658(6) 0.8706(6) 0.0192(19) Uani 0.430(3) 1 d . U P A 2
H56B H 0.5686 0.0349 0.8960 0.023 Uiso 0.430(3) 1 calc R U P A 2
C57B C 0.5795(17) 0.1100(16) 0.8107(16) 0.0197(17) Uani 0.430(3) 1 d D U P A 2
H57B H 0.6643 0.1081 0.7933 0.024 Uiso 0.430(3) 1 calc R U P A 2
H1 H 0.994(2) 0.4132(13) 0.5570(14) 0.048(8) Uiso 1 1 d . . . . .
H3 H 0.639(3) 0.2137(14) 0.6967(14) 0.056(9) Uiso 1 1 d . . . . .
H9 H 0.615(3) 0.2061(14) 1.2042(14) 0.056(9) Uiso 1 1 d . . . . .
H2 H 0.689(2) 0.3151(13) 0.8438(13) 0.046(8) Uiso 1 1 d . . . . .
H7A H 0.969(3) 0.4039(15) 1.0384(15) 0.063(10) Uiso 1 1 d . . . . .
H8A H 0.736(3) 0.2988(14) 1.3389(14) 0.054(9) Uiso 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C1 1.356(2) . ?
O1 H1 0.90(3) . ?
O2 C3 1.362(2) . ?
O2 H2 0.86(3) . ?
O3 C5 1.363(2) . ?
O3 H3 0.87(3) . ?
O4 C15 1.367(2) . ?
O4 C16 1.430(2) . ?
O5 C32 1.359(2) . ?
O5 C33 1.422(2) . ?
O6 C49 1.374(6) . ?
O6 C50 1.45(6) . ?
O7 C58 1.360(2) . ?
O7 H7A 0.91(3) . ?
O8 C60 1.363(2) . ?
O8 H8A 0.87(3) . ?
O9 C62 1.366(2) . ?
O9 H9 0.90(3) . ?
O10 C72 1.358(2) . ?
O10 C73 1.432(3) . ?
O11 C89 1.363(3) . ?
O11 C90 1.409(3) . ?
O12 C106 1.365(3) . ?
O12 C107 1.458(3) . ?
N1 C23 1.322(3) . ?
N1 C7 1.338(3) . ?
N2 C40 1.331(3) . ?
N2 C24 1.336(3) . ?
N3 C57 1.32(2) . ?
N3 C41 1.325(17) . ?
N4 C80 1.325(3) . ?
N4 C64 1.343(3) . ?
N5 C97 1.332(3) . ?
N5 C81 1.337(3) . ?
N6 C114 1.335(3) . ?
N6 C98 1.347(3) . ?
C1 C6 1.387(3) . ?
C1 C2 1.389(3) . ?
C2 C3 1.387(3) . ?
C2 H2A 0.9500 . ?
C3 C4 1.389(3) . ?
C4 C5 1.392(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.386(3) . ?
C6 H6 0.9500 . ?
C7 C8 1.368(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.396(3) . ?
C8 H8 0.9500 . ?
C9 C22 1.396(3) . ?
C9 C10 1.457(3) . ?
C10 C11 1.322(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.474(3) . ?
C11 H11 0.9500 . ?
C12 C21 1.384(3) . ?
C12 C13 1.389(3) . ?
C13 C14 1.395(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.398(3) . ?
C14 H14 0.9500 . ?
C15 C20 1.374(3) . ?
C16 C17 1.492(3) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.516(3) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.523(3) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C21 1.357(3) . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?
C22 C23 1.370(3) . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
C24 C25 1.378(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.403(3) . ?
C25 H25 0.9500 . ?
C26 C39 1.387(3) . ?
C26 C27 1.462(3) . ?
C27 C28 1.329(3) . ?
C27 H27 0.9500 . ?
C28 C29 1.470(3) . ?
C28 H28 0.9500 . ?
C29 C30 1.392(3) . ?
C29 C38 1.402(3) . ?
C30 C31 1.376(3) . ?
C30 H30 0.9500 . ?
C31 C32 1.391(3) . ?
C31 H31 0.9500 . ?
C32 C37 1.398(3) . ?
C33 C34 1.515(3) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C35 1.513(3) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C36 1.521(3) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C38 1.377(3) . ?
C37 H37 0.9500 . ?
C38 H38 0.9500 . ?
C39 C40 1.367(3) . ?
C39 H39 0.9500 . ?
C40 H40 0.9500 . ?
C41 C42 1.387(9) . ?
C41 H41 0.9500 . ?
C42 C43 1.394(6) . ?
C42 H42 0.9500 . ?
C43 C56 1.395(7) . ?
C43 C44 1.465(6) . ?
C44 C45 1.331(7) . ?
C44 H44 0.9500 . ?
C45 C46 1.486(7) . ?
C45 H45 0.9500 . ?
C46 C47 1.3900 . ?
C46 C55 1.3900 . ?
C47 C48 1.3900 . ?
C47 H47 0.9500 . ?
C48 C49 1.3900 . ?
C48 H48 0.9500 . ?
C49 C54 1.3900 . ?
C54 C55 1.3900 . ?
C54 H54 0.9500 . ?
C55 H55 0.9500 . ?
C50 C51 1.510(7) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 C52 1.513(6) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 C53 1.519(6) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C56 C57 1.40(2) . ?
C56 H56 0.9500 . ?
C57 H57 0.9500 . ?
C58 C59 1.387(3) . ?
C58 C63 1.391(3) . ?
C59 C60 1.384(3) . ?
C59 H59 0.9500 . ?
C60 C61 1.392(3) . ?
C61 C62 1.394(3) . ?
C61 H61 0.9500 . ?
C62 C63 1.378(3) . ?
C63 H63 0.9500 . ?
C64 C65 1.365(3) . ?
C64 H64 0.9500 . ?
C65 C66 1.391(3) . ?
C65 H65 0.9500 . ?
C66 C79 1.395(3) . ?
C66 C67 1.460(3) . ?
C67 C68 1.332(3) . ?
C67 H67 0.9500 . ?
C68 C69 1.457(3) . ?
C68 H68 0.9500 . ?
C69 C78 1.389(3) . ?
C69 C70 1.403(3) . ?
C70 C71 1.371(3) . ?
C70 H70 0.9500 . ?
C71 C72 1.388(3) . ?
C71 H71 0.9500 . ?
C72 C77 1.391(3) . ?
C73 C74 1.500(3) . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C74 C75 1.518(3) . ?
C74 H74A 0.9900 . ?
C74 H74B 0.9900 . ?
C75 C76 1.523(3) . ?
C75 H75A 0.9900 . ?
C75 H75B 0.9900 . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C77 C78 1.386(3) . ?
C77 H77 0.9500 . ?
C78 H78 0.9500 . ?
C79 C80 1.374(3) . ?
C79 H79 0.9500 . ?
C80 H80 0.9500 . ?
C81 C82 1.378(3) . ?
C81 H81 0.9500 . ?
C82 C83 1.408(3) . ?
C82 H82 0.9500 . ?
C83 C96 1.385(3) . ?
C83 C84 1.471(3) . ?
C84 C85 1.324(3) . ?
C84 H84 0.9500 . ?
C85 C86 1.476(3) . ?
C85 H85 0.9500 . ?
C86 C95 1.392(3) . ?
C86 C87 1.396(3) . ?
C87 C88 1.373(3) . ?
C87 H87 0.9500 . ?
C88 C89 1.389(3) . ?
C88 H88 0.9500 . ?
C89 C94 1.398(3) . ?
C90 C91 1.518(3) . ?
C90 H90A 0.9900 . ?
C90 H90B 0.9900 . ?
C91 C92 1.520(3) . ?
C91 H91A 0.9900 . ?
C91 H91B 0.9900 . ?
C92 C93 1.520(3) . ?
C92 H92A 0.9900 . ?
C92 H92B 0.9900 . ?
C93 H93A 0.9800 . ?
C93 H93B 0.9800 . ?
C93 H93C 0.9800 . ?
C94 C95 1.389(3) . ?
C94 H94 0.9500 . ?
C95 H95 0.9500 . ?
C96 C97 1.371(3) . ?
C96 H96 0.9500 . ?
C97 H97 0.9500 . ?
C98 C99 1.377(3) . ?
C98 H98 0.9500 . ?
C99 C100 1.392(3) . ?
C99 H99 0.9500 . ?
C100 C113 1.388(3) . ?
C100 C101 1.474(3) . ?
C101 C102 1.326(3) . ?
C101 H101 0.9500 . ?
C102 C103 1.456(3) . ?
C102 H102 0.9500 . ?
C103 C104 1.398(3) . ?
C103 C112 1.399(3) . ?
C104 C105 1.374(3) . ?
C104 H104 0.9500 . ?
C105 C106 1.387(3) . ?
C105 H105 0.9500 . ?
C106 C111 1.392(3) . ?
C107 C108 1.513(3) . ?
C107 H10A 0.9900 . ?
C107 H10B 0.9900 . ?
C108 C109 1.481(4) . ?
C108 H10C 0.9900 . ?
C108 H10D 0.9900 . ?
C109 C110 1.553(4) . ?
C109 H10E 0.9900 . ?
C109 H10F 0.9900 . ?
C110 H11A 0.9800 . ?
C110 H11B 0.9800 . ?
C110 H11C 0.9800 . ?
C111 C112 1.378(3) . ?
C111 H111 0.9500 . ?
C112 H112 0.9500 . ?
C113 C114 1.375(3) . ?
C113 H113 0.9500 . ?
C114 H114 0.9500 . ?
O6B C49B 1.366(7) . ?
O6B C50B 1.45(8) . ?
N3B C57B 1.37(2) . ?
N3B C41B 1.37(2) . ?
C41B C42B 1.369(13) . ?
C41B H41B 0.9500 . ?
C42B C43B 1.392(8) . ?
C42B H42B 0.9500 . ?
C43B C56B 1.398(8) . ?
C43B C44B 1.485(10) . ?
C44B C45B 1.318(9) . ?
C44B H44B 0.9500 . ?
C45B C46B 1.482(8) . ?
C45B H45B 0.9500 . ?
C46B C47B 1.3900 . ?
C46B C55B 1.3900 . ?
C47B C48B 1.3900 . ?
C47B H47B 0.9500 . ?
C48B C49B 1.3900 . ?
C48B H48B 0.9500 . ?
C49B C54B 1.3900 . ?
C54B C55B 1.3900 . ?
C54B H54B 0.9500 . ?
C55B H55B 0.9500 . ?
C50B C51B 1.510(7) . ?
C50B H50C 0.9900 . ?
C50B H50D 0.9900 . ?
C51B C52B 1.512(7) . ?
C51B H51C 0.9900 . ?
C51B H51D 0.9900 . ?
C52B C53B 1.518(7) . ?
C52B H52C 0.9900 . ?
C52B H52D 0.9900 . ?
C53B H53D 0.9800 . ?
C53B H53E 0.9800 . ?
C53B H53F 0.9800 . ?
C56B C57B 1.35(3) . ?
C56B H56B 0.9500 . ?
C57B H57B 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 O1 H1 107.1(17) . . ?
C3 O2 H2 112.9(18) . . ?
C5 O3 H3 107.8(19) . . ?
C15 O4 C16 118.39(17) . . ?
C32 O5 C33 116.84(16) . . ?
C49 O6 C50 117.4(15) . . ?
C58 O7 H7A 110.8(19) . . ?
C60 O8 H8A 110.2(18) . . ?
C62 O9 H9 107.8(18) . . ?
C72 O10 C73 118.73(16) . . ?
C89 O11 C90 117.75(18) . . ?
C106 O12 C107 116.74(17) . . ?
C23 N1 C7 116.5(2) . . ?
C40 N2 C24 116.07(18) . . ?
C57 N3 C41 114.6(19) . . ?
C80 N4 C64 115.60(19) . . ?
C97 N5 C81 116.27(19) . . ?
C114 N6 C98 116.55(19) . . ?
O1 C1 C6 122.59(18) . . ?
O1 C1 C2 116.95(18) . . ?
C6 C1 C2 120.46(18) . . ?
C3 C2 C1 119.17(18) . . ?
C3 C2 H2A 120.4 . . ?
C1 C2 H2A 120.4 . . ?
O2 C3 C2 116.89(18) . . ?
O2 C3 C4 121.90(18) . . ?
C2 C3 C4 121.21(18) . . ?
C3 C4 C5 118.74(18) . . ?
C3 C4 H4 120.6 . . ?
C5 C4 H4 120.6 . . ?
O3 C5 C6 117.37(18) . . ?
O3 C5 C4 121.85(18) . . ?
C6 C5 C4 120.77(18) . . ?
C5 C6 C1 119.62(19) . . ?
C5 C6 H6 120.2 . . ?
C1 C6 H6 120.2 . . ?
N1 C7 C8 124.4(2) . . ?
N1 C7 H7 117.8 . . ?
C8 C7 H7 117.8 . . ?
C7 C8 C9 118.9(2) . . ?
C7 C8 H8 120.5 . . ?
C9 C8 H8 120.5 . . ?
C8 C9 C22 116.6(2) . . ?
C8 C9 C10 123.6(2) . . ?
C22 C9 C10 119.8(2) . . ?
C11 C10 C9 126.4(2) . . ?
C11 C10 H10 116.8 . . ?
C9 C10 H10 116.8 . . ?
C10 C11 C12 126.4(2) . . ?
C10 C11 H11 116.8 . . ?
C12 C11 H11 116.8 . . ?
C21 C12 C13 118.01(19) . . ?
C21 C12 C11 122.0(2) . . ?
C13 C12 C11 120.01(19) . . ?
C12 C13 C14 121.4(2) . . ?
C12 C13 H13 119.3 . . ?
C14 C13 H13 119.3 . . ?
C13 C14 C15 118.5(2) . . ?
C13 C14 H14 120.7 . . ?
C15 C14 H14 120.7 . . ?
O4 C15 C20 116.40(19) . . ?
O4 C15 C14 124.03(19) . . ?
C20 C15 C14 119.56(19) . . ?
O4 C16 C17 108.72(17) . . ?
O4 C16 H16A 109.9 . . ?
C17 C16 H16A 109.9 . . ?
O4 C16 H16B 109.9 . . ?
C17 C16 H16B 109.9 . . ?
H16A C16 H16B 108.3 . . ?
C16 C17 C18 111.75(18) . . ?
C16 C17 H17A 109.3 . . ?
C18 C17 H17A 109.3 . . ?
C16 C17 H17B 109.3 . . ?
C18 C17 H17B 109.3 . . ?
H17A C17 H17B 107.9 . . ?
C17 C18 C19 113.28(19) . . ?
C17 C18 H18A 108.9 . . ?
C19 C18 H18A 108.9 . . ?
C17 C18 H18B 108.9 . . ?
C19 C18 H18B 108.9 . . ?
H18A C18 H18B 107.7 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C21 C20 C15 121.2(2) . . ?
C21 C20 H20 119.4 . . ?
C15 C20 H20 119.4 . . ?
C20 C21 C12 121.3(2) . . ?
C20 C21 H21 119.4 . . ?
C12 C21 H21 119.4 . . ?
C23 C22 C9 119.7(2) . . ?
C23 C22 H22 120.1 . . ?
C9 C22 H22 120.1 . . ?
N1 C23 C22 123.8(2) . . ?
N1 C23 H23 118.1 . . ?
C22 C23 H23 118.1 . . ?
N2 C24 C25 124.0(2) . . ?
N2 C24 H24 118.0 . . ?
C25 C24 H24 118.0 . . ?
C24 C25 C26 119.4(2) . . ?
C24 C25 H25 120.3 . . ?
C26 C25 H25 120.3 . . ?
C39 C26 C25 116.03(19) . . ?
C39 C26 C27 120.1(2) . . ?
C25 C26 C27 123.8(2) . . ?
C28 C27 C26 125.0(2) . . ?
C28 C27 H27 117.5 . . ?
C26 C27 H27 117.5 . . ?
C27 C28 C29 128.2(2) . . ?
C27 C28 H28 115.9 . . ?
C29 C28 H28 115.9 . . ?
C30 C29 C38 116.97(19) . . ?
C30 C29 C28 118.47(19) . . ?
C38 C29 C28 124.51(19) . . ?
C31 C30 C29 123.0(2) . . ?
C31 C30 H30 118.5 . . ?
C29 C30 H30 118.5 . . ?
C30 C31 C32 119.32(19) . . ?
C30 C31 H31 120.3 . . ?
C32 C31 H31 120.3 . . ?
O5 C32 C31 125.23(19) . . ?
O5 C32 C37 115.86(18) . . ?
C31 C32 C37 118.90(19) . . ?
O5 C33 C34 108.43(17) . . ?
O5 C33 H33A 110.0 . . ?
C34 C33 H33A 110.0 . . ?
O5 C33 H33B 110.0 . . ?
C34 C33 H33B 110.0 . . ?
H33A C33 H33B 108.4 . . ?
C35 C34 C33 114.70(18) . . ?
C35 C34 H34A 108.6 . . ?
C33 C34 H34A 108.6 . . ?
C35 C34 H34B 108.6 . . ?
C33 C34 H34B 108.6 . . ?
H34A C34 H34B 107.6 . . ?
C34 C35 C36 111.68(19) . . ?
C34 C35 H35A 109.3 . . ?
C36 C35 H35A 109.3 . . ?
C34 C35 H35B 109.3 . . ?
C36 C35 H35B 109.3 . . ?
H35A C35 H35B 107.9 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C38 C37 C32 120.91(19) . . ?
C38 C37 H37 119.5 . . ?
C32 C37 H37 119.5 . . ?
C37 C38 C29 120.92(19) . . ?
C37 C38 H38 119.5 . . ?
C29 C38 H38 119.5 . . ?
C40 C39 C26 120.2(2) . . ?
C40 C39 H39 119.9 . . ?
C26 C39 H39 119.9 . . ?
N2 C40 C39 124.2(2) . . ?
N2 C40 H40 117.9 . . ?
C39 C40 H40 117.9 . . ?
N3 C41 C42 124.7(11) . . ?
N3 C41 H41 117.6 . . ?
C42 C41 H41 117.6 . . ?
C41 C42 C43 119.3(6) . . ?
C41 C42 H42 120.4 . . ?
C43 C42 H42 120.4 . . ?
C42 C43 C56 117.3(5) . . ?
C42 C43 C44 120.0(5) . . ?
C56 C43 C44 122.7(6) . . ?
C45 C44 C43 125.3(5) . . ?
C45 C44 H44 117.3 . . ?
C43 C44 H44 117.3 . . ?
C44 C45 C46 126.8(5) . . ?
C44 C45 H45 116.6 . . ?
C46 C45 H45 116.6 . . ?
C47 C46 C55 120.0 . . ?
C47 C46 C45 122.6(3) . . ?
C55 C46 C45 117.3(3) . . ?
C46 C47 C48 120.0 . . ?
C46 C47 H47 120.0 . . ?
C48 C47 H47 120.0 . . ?
C47 C48 C49 120.0 . . ?
C47 C48 H48 120.0 . . ?
C49 C48 H48 120.0 . . ?
O6 C49 C54 124.4(3) . . ?
O6 C49 C48 115.5(3) . . ?
C54 C49 C48 120.0 . . ?
C49 C54 C55 120.0 . . ?
C49 C54 H54 120.0 . . ?
C55 C54 H54 120.0 . . ?
C54 C55 C46 120.0 . . ?
C54 C55 H55 120.0 . . ?
C46 C55 H55 120.0 . . ?
O6 C50 C51 109(4) . . ?
O6 C50 H50A 109.8 . . ?
C51 C50 H50A 109.8 . . ?
O6 C50 H50B 109.8 . . ?
C51 C50 H50B 109.8 . . ?
H50A C50 H50B 108.2 . . ?
C50 C51 C52 108(3) . . ?
C50 C51 H51A 110.1 . . ?
C52 C51 H51A 110.1 . . ?
C50 C51 H51B 110.1 . . ?
C52 C51 H51B 110.1 . . ?
H51A C51 H51B 108.4 . . ?
C51 C52 C53 110.2(19) . . ?
C51 C52 H52A 109.6 . . ?
C53 C52 H52A 109.6 . . ?
C51 C52 H52B 109.6 . . ?
C53 C52 H52B 109.6 . . ?
H52A C52 H52B 108.1 . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C43 C56 C57 117.0(9) . . ?
C43 C56 H56 121.5 . . ?
C57 C56 H56 121.5 . . ?
N3 C57 C56 127.0(12) . . ?
N3 C57 H57 116.5 . . ?
C56 C57 H57 116.5 . . ?
O7 C58 C59 117.51(19) . . ?
O7 C58 C63 122.07(19) . . ?
C59 C58 C63 120.42(19) . . ?
C60 C59 C58 119.43(19) . . ?
C60 C59 H59 120.3 . . ?
C58 C59 H59 120.3 . . ?
O8 C60 C59 117.48(18) . . ?
O8 C60 C61 121.48(18) . . ?
C59 C60 C61 121.03(18) . . ?
C60 C61 C62 118.51(18) . . ?
C60 C61 H61 120.7 . . ?
C62 C61 H61 120.7 . . ?
O9 C62 C63 117.48(18) . . ?
O9 C62 C61 121.37(18) . . ?
C63 C62 C61 121.15(19) . . ?
C62 C63 C58 119.43(19) . . ?
C62 C63 H63 120.3 . . ?
C58 C63 H63 120.3 . . ?
N4 C64 C65 124.5(2) . . ?
N4 C64 H64 117.7 . . ?
C65 C64 H64 117.7 . . ?
C64 C65 C66 119.8(2) . . ?
C64 C65 H65 120.1 . . ?
C66 C65 H65 120.1 . . ?
C65 C66 C79 115.9(2) . . ?
C65 C66 C67 122.4(2) . . ?
C79 C66 C67 121.68(19) . . ?
C68 C67 C66 124.2(2) . . ?
C68 C67 H67 117.9 . . ?
C66 C67 H67 117.9 . . ?
C67 C68 C69 128.7(2) . . ?
C67 C68 H68 115.6 . . ?
C69 C68 H68 115.6 . . ?
C78 C69 C70 117.09(19) . . ?
C78 C69 C68 124.41(19) . . ?
C70 C69 C68 118.50(19) . . ?
C71 C70 C69 121.9(2) . . ?
C71 C70 H70 119.1 . . ?
C69 C70 H70 119.1 . . ?
C70 C71 C72 120.2(2) . . ?
C70 C71 H71 119.9 . . ?
C72 C71 H71 119.9 . . ?
O10 C72 C71 115.94(19) . . ?
O10 C72 C77 124.9(2) . . ?
C71 C72 C77 119.1(2) . . ?
O10 C73 C74 106.62(17) . . ?
O10 C73 H73A 110.4 . . ?
C74 C73 H73A 110.4 . . ?
O10 C73 H73B 110.4 . . ?
C74 C73 H73B 110.4 . . ?
H73A C73 H73B 108.6 . . ?
C73 C74 C75 113.03(18) . . ?
C73 C74 H74A 109.0 . . ?
C75 C74 H74A 109.0 . . ?
C73 C74 H74B 109.0 . . ?
C75 C74 H74B 109.0 . . ?
H74A C74 H74B 107.8 . . ?
C74 C75 C76 111.29(19) . . ?
C74 C75 H75A 109.4 . . ?
C76 C75 H75A 109.4 . . ?
C74 C75 H75B 109.4 . . ?
C76 C75 H75B 109.4 . . ?
H75A C75 H75B 108.0 . . ?
C75 C76 H76A 109.5 . . ?
C75 C76 H76B 109.5 . . ?
H76A C76 H76B 109.5 . . ?
C75 C76 H76C 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C78 C77 C72 120.1(2) . . ?
C78 C77 H77 120.0 . . ?
C72 C77 H77 120.0 . . ?
C77 C78 C69 121.6(2) . . ?
C77 C78 H78 119.2 . . ?
C69 C78 H78 119.2 . . ?
C80 C79 C66 120.0(2) . . ?
C80 C79 H79 120.0 . . ?
C66 C79 H79 120.0 . . ?
N4 C80 C79 124.2(2) . . ?
N4 C80 H80 117.9 . . ?
C79 C80 H80 117.9 . . ?
N5 C81 C82 123.6(2) . . ?
N5 C81 H81 118.2 . . ?
C82 C81 H81 118.2 . . ?
C81 C82 C83 119.4(2) . . ?
C81 C82 H82 120.3 . . ?
C83 C82 H82 120.3 . . ?
C96 C83 C82 116.6(2) . . ?
C96 C83 C84 120.2(2) . . ?
C82 C83 C84 123.2(2) . . ?
C85 C84 C83 125.5(2) . . ?
C85 C84 H84 117.3 . . ?
C83 C84 H84 117.3 . . ?
C84 C85 C86 128.2(2) . . ?
C84 C85 H85 115.9 . . ?
C86 C85 H85 115.9 . . ?
C95 C86 C87 116.9(2) . . ?
C95 C86 C85 124.7(2) . . ?
C87 C86 C85 118.2(2) . . ?
C88 C87 C86 122.3(2) . . ?
C88 C87 H87 118.9 . . ?
C86 C87 H87 118.9 . . ?
C87 C88 C89 120.2(2) . . ?
C87 C88 H88 119.9 . . ?
C89 C88 H88 119.9 . . ?
O11 C89 C88 115.21(19) . . ?
O11 C89 C94 125.8(2) . . ?
C88 C89 C94 119.0(2) . . ?
O11 C90 C91 107.68(19) . . ?
O11 C90 H90A 110.2 . . ?
C91 C90 H90A 110.2 . . ?
O11 C90 H90B 110.2 . . ?
C91 C90 H90B 110.2 . . ?
H90A C90 H90B 108.5 . . ?
C90 C91 C92 114.26(19) . . ?
C90 C91 H91A 108.7 . . ?
C92 C91 H91A 108.7 . . ?
C90 C91 H91B 108.7 . . ?
C92 C91 H91B 108.7 . . ?
H91A C91 H91B 107.6 . . ?
C93 C92 C91 112.36(19) . . ?
C93 C92 H92A 109.1 . . ?
C91 C92 H92A 109.1 . . ?
C93 C92 H92B 109.1 . . ?
C91 C92 H92B 109.1 . . ?
H92A C92 H92B 107.9 . . ?
C92 C93 H93A 109.5 . . ?
C92 C93 H93B 109.5 . . ?
H93A C93 H93B 109.5 . . ?
C92 C93 H93C 109.5 . . ?
H93A C93 H93C 109.5 . . ?
H93B C93 H93C 109.5 . . ?
C95 C94 C89 119.8(2) . . ?
C95 C94 H94 120.1 . . ?
C89 C94 H94 120.1 . . ?
C94 C95 C86 121.8(2) . . ?
C94 C95 H95 119.1 . . ?
C86 C95 H95 119.1 . . ?
C97 C96 C83 119.5(2) . . ?
C97 C96 H96 120.3 . . ?
C83 C96 H96 120.3 . . ?
N5 C97 C96 124.6(2) . . ?
N5 C97 H97 117.7 . . ?
C96 C97 H97 117.7 . . ?
N6 C98 C99 123.3(2) . . ?
N6 C98 H98 118.4 . . ?
C99 C98 H98 118.4 . . ?
C98 C99 C100 120.0(2) . . ?
C98 C99 H99 120.0 . . ?
C100 C99 H99 120.0 . . ?
C113 C100 C99 116.3(2) . . ?
C113 C100 C101 119.5(2) . . ?
C99 C100 C101 124.2(2) . . ?
C102 C101 C100 124.6(2) . . ?
C102 C101 H101 117.7 . . ?
C100 C101 H101 117.7 . . ?
C101 C102 C103 127.7(2) . . ?
C101 C102 H102 116.2 . . ?
C103 C102 H102 116.2 . . ?
C104 C103 C112 117.10(19) . . ?
C104 C103 C102 118.5(2) . . ?
C112 C103 C102 124.4(2) . . ?
C105 C104 C103 121.8(2) . . ?
C105 C104 H104 119.1 . . ?
C103 C104 H104 119.1 . . ?
C104 C105 C106 120.0(2) . . ?
C104 C105 H105 120.0 . . ?
C106 C105 H105 120.0 . . ?
O12 C106 C105 115.21(19) . . ?
O12 C106 C111 125.00(19) . . ?
C105 C106 C111 119.8(2) . . ?
O12 C107 C108 108.4(2) . . ?
O12 C107 H10A 110.0 . . ?
C108 C107 H10A 110.0 . . ?
O12 C107 H10B 110.0 . . ?
C108 C107 H10B 110.0 . . ?
H10A C107 H10B 108.4 . . ?
C109 C108 C107 114.2(2) . . ?
C109 C108 H10C 108.7 . . ?
C107 C108 H10C 108.7 . . ?
C109 C108 H10D 108.7 . . ?
C107 C108 H10D 108.7 . . ?
H10C C108 H10D 107.6 . . ?
C108 C109 C110 111.4(3) . . ?
C108 C109 H10E 109.4 . . ?
C110 C109 H10E 109.4 . . ?
C108 C109 H10F 109.4 . . ?
C110 C109 H10F 109.4 . . ?
H10E C109 H10F 108.0 . . ?
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 . . ?
C112 C111 C106 119.5(2) . . ?
C112 C111 H111 120.3 . . ?
C106 C111 H111 120.3 . . ?
C111 C112 C103 121.9(2) . . ?
C111 C112 H112 119.1 . . ?
C103 C112 H112 119.1 . . ?
C114 C113 C100 120.3(2) . . ?
C114 C113 H113 119.8 . . ?
C100 C113 H113 119.8 . . ?
N6 C114 C113 123.5(2) . . ?
N6 C114 H114 118.2 . . ?
C113 C114 H114 118.2 . . ?
C49B O6B C50B 117.7(18) . . ?
C57B N3B C41B 119(3) . . ?
N3B C41B C42B 121.5(17) . . ?
N3B C41B H41B 119.3 . . ?
C42B C41B H41B 119.3 . . ?
C41B C42B C43B 120.1(9) . . ?
C41B C42B H42B 119.9 . . ?
C43B C42B H42B 119.9 . . ?
C42B C43B C56B 116.5(8) . . ?
C42B C43B C44B 122.7(7) . . ?
C56B C43B C44B 120.8(8) . . ?
C45B C44B C43B 125.7(6) . . ?
C45B C44B H44B 117.2 . . ?
C43B C44B H44B 117.2 . . ?
C44B C45B C46B 129.6(7) . . ?
C44B C45B H45B 115.2 . . ?
C46B C45B H45B 115.2 . . ?
C47B C46B C55B 120.0 . . ?
C47B C46B C45B 117.5(4) . . ?
C55B C46B C45B 122.4(4) . . ?
C48B C47B C46B 120.0 . . ?
C48B C47B H47B 120.0 . . ?
C46B C47B H47B 120.0 . . ?
C47B C48B C49B 120.0 . . ?
C47B C48B H48B 120.0 . . ?
C49B C48B H48B 120.0 . . ?
O6B C49B C54B 122.7(4) . . ?
O6B C49B C48B 116.3(4) . . ?
C54B C49B C48B 120.0 . . ?
C49B C54B C55B 120.0 . . ?
C49B C54B H54B 120.0 . . ?
C55B C54B H54B 120.0 . . ?
C54B C55B C46B 120.0 . . ?
C54B C55B H55B 120.0 . . ?
C46B C55B H55B 120.0 . . ?
O6B C50B C51B 105(4) . . ?
O6B C50B H50C 110.7 . . ?
C51B C50B H50C 110.7 . . ?
O6B C50B H50D 110.7 . . ?
C51B C50B H50D 110.7 . . ?
H50C C50B H50D 108.8 . . ?
C50B C51B C52B 121(4) . . ?
C50B C51B H51C 107.2 . . ?
C52B C51B H51C 107.2 . . ?
C50B C51B H51D 107.2 . . ?
C52B C51B H51D 107.2 . . ?
H51C C51B H51D 106.8 . . ?
C51B C52B C53B 118(3) . . ?
C51B C52B H52C 107.9 . . ?
C53B C52B H52C 107.8 . . ?
C51B C52B H52D 107.9 . . ?
C53B C52B H52D 107.8 . . ?
H52C C52B H52D 107.2 . . ?
C52B C53B H53D 109.5 . . ?
C52B C53B H53E 109.5 . . ?
H53D C53B H53E 109.5 . . ?
C52B C53B H53F 109.5 . . ?
H53D C53B H53F 109.5 . . ?
H53E C53B H53F 109.5 . . ?
C57B C56B C43B 122.7(12) . . ?
C57B C56B H56B 118.7 . . ?
C43B C56B H56B 118.7 . . ?
C56B C57B N3B 119.9(18) . . ?
C56B C57B H57B 120.1 . . ?
N3B C57B H57B 120.1 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C1 C2 C3 -177.92(18) . . . . ?
C6 C1 C2 C3 1.8(3) . . . . ?
C1 C2 C3 O2 178.72(18) . . . . ?
C1 C2 C3 C4 -1.2(3) . . . . ?
O2 C3 C4 C5 179.66(18) . . . . ?
C2 C3 C4 C5 -0.4(3) . . . . ?
C3 C4 C5 O3 -179.18(18) . . . . ?
C3 C4 C5 C6 1.5(3) . . . . ?
O3 C5 C6 C1 179.68(19) . . . . ?
C4 C5 C6 C1 -1.0(3) . . . . ?
O1 C1 C6 C5 178.98(19) . . . . ?
C2 C1 C6 C5 -0.7(3) . . . . ?
C23 N1 C7 C8 1.4(4) . . . . ?
N1 C7 C8 C9 -1.4(4) . . . . ?
C7 C8 C9 C22 -0.5(3) . . . . ?
C7 C8 C9 C10 179.7(2) . . . . ?
C8 C9 C10 C11 -17.1(4) . . . . ?
C22 C9 C10 C11 163.2(2) . . . . ?
C9 C10 C11 C12 -179.4(2) . . . . ?
C10 C11 C12 C21 -4.4(3) . . . . ?
C10 C11 C12 C13 175.8(2) . . . . ?
C21 C12 C13 C14 -0.3(3) . . . . ?
C11 C12 C13 C14 179.47(19) . . . . ?
C12 C13 C14 C15 0.4(3) . . . . ?
C16 O4 C15 C20 176.85(19) . . . . ?
C16 O4 C15 C14 -4.2(3) . . . . ?
C13 C14 C15 O4 -178.91(19) . . . . ?
C13 C14 C15 C20 0.0(3) . . . . ?
C15 O4 C16 C17 -178.11(17) . . . . ?
O4 C16 C17 C18 176.99(17) . . . . ?
C16 C17 C18 C19 -179.26(19) . . . . ?
O4 C15 C20 C21 178.5(2) . . . . ?
C14 C15 C20 C21 -0.5(3) . . . . ?
C15 C20 C21 C12 0.5(4) . . . . ?
C13 C12 C21 C20 -0.1(3) . . . . ?
C11 C12 C21 C20 -179.9(2) . . . . ?
C8 C9 C22 C23 2.4(3) . . . . ?
C10 C9 C22 C23 -177.8(2) . . . . ?
C7 N1 C23 C22 0.6(3) . . . . ?
C9 C22 C23 N1 -2.5(3) . . . . ?
C40 N2 C24 C25 -1.4(3) . . . . ?
N2 C24 C25 C26 0.4(3) . . . . ?
C24 C25 C26 C39 0.9(3) . . . . ?
C24 C25 C26 C27 -178.7(2) . . . . ?
C39 C26 C27 C28 167.0(2) . . . . ?
C25 C26 C27 C28 -13.3(3) . . . . ?
C26 C27 C28 C29 177.6(2) . . . . ?
C27 C28 C29 C30 178.8(2) . . . . ?
C27 C28 C29 C38 -3.6(4) . . . . ?
C38 C29 C30 C31 0.0(3) . . . . ?
C28 C29 C30 C31 177.7(2) . . . . ?
C29 C30 C31 C32 0.8(3) . . . . ?
C33 O5 C32 C31 9.8(3) . . . . ?
C33 O5 C32 C37 -171.71(17) . . . . ?
C30 C31 C32 O5 177.10(19) . . . . ?
C30 C31 C32 C37 -1.4(3) . . . . ?
C32 O5 C33 C34 176.03(17) . . . . ?
O5 C33 C34 C35 70.1(2) . . . . ?
C33 C34 C35 C36 176.4(2) . . . . ?
O5 C32 C37 C38 -177.48(18) . . . . ?
C31 C32 C37 C38 1.2(3) . . . . ?
C32 C37 C38 C29 -0.3(3) . . . . ?
C30 C29 C38 C37 -0.3(3) . . . . ?
C28 C29 C38 C37 -177.84(19) . . . . ?
C25 C26 C39 C40 -1.3(3) . . . . ?
C27 C26 C39 C40 178.4(2) . . . . ?
C24 N2 C40 C39 1.1(3) . . . . ?
C26 C39 C40 N2 0.3(4) . . . . ?
C57 N3 C41 C42 3(6) . . . . ?
N3 C41 C42 C43 -6(3) . . . . ?
C41 C42 C43 C56 3.7(10) . . . . ?
C41 C42 C43 C44 -176.4(7) . . . . ?
C42 C43 C44 C45 167.2(4) . . . . ?
C56 C43 C44 C45 -12.8(8) . . . . ?
C43 C44 C45 C46 -176.6(4) . . . . ?
C44 C45 C46 C47 -10.1(7) . . . . ?
C44 C45 C46 C55 167.1(5) . . . . ?
C55 C46 C47 C48 0.0 . . . . ?
C45 C46 C47 C48 177.1(6) . . . . ?
C46 C47 C48 C49 0.0 . . . . ?
C50 O6 C49 C54 -9(3) . . . . ?
C50 O6 C49 C48 174(2) . . . . ?
C47 C48 C49 O6 176.7(14) . . . . ?
C47 C48 C49 C54 0.0 . . . . ?
O6 C49 C54 C55 -176.4(16) . . . . ?
C48 C49 C54 C55 0.0 . . . . ?
C49 C54 C55 C46 0.0 . . . . ?
C47 C46 C55 C54 0.0 . . . . ?
C45 C46 C55 C54 -177.3(6) . . . . ?
C49 O6 C50 C51 -169(2) . . . . ?
O6 C50 C51 C52 -63(3) . . . . ?
C50 C51 C52 C53 -174(3) . . . . ?
C42 C43 C56 C57 0.2(16) . . . . ?
C44 C43 C56 C57 -179.8(13) . . . . ?
C41 N3 C57 C56 1(6) . . . . ?
C43 C56 C57 N3 -3(4) . . . . ?
O7 C58 C59 C60 -178.51(19) . . . . ?
C63 C58 C59 C60 1.5(3) . . . . ?
C58 C59 C60 O8 178.28(18) . . . . ?
C58 C59 C60 C61 -1.3(3) . . . . ?
O8 C60 C61 C62 -179.43(18) . . . . ?
C59 C60 C61 C62 0.1(3) . . . . ?
C60 C61 C62 O9 -178.76(18) . . . . ?
C60 C61 C62 C63 0.8(3) . . . . ?
O9 C62 C63 C58 178.98(18) . . . . ?
C61 C62 C63 C58 -0.6(3) . . . . ?
O7 C58 C63 C62 179.47(19) . . . . ?
C59 C58 C63 C62 -0.6(3) . . . . ?
C80 N4 C64 C65 0.4(4) . . . . ?
N4 C64 C65 C66 0.3(4) . . . . ?
C64 C65 C66 C79 -1.4(3) . . . . ?
C64 C65 C66 C67 178.5(2) . . . . ?
C65 C66 C67 C68 -16.9(3) . . . . ?
C79 C66 C67 C68 163.0(2) . . . . ?
C66 C67 C68 C69 178.6(2) . . . . ?
C67 C68 C69 C78 -3.2(4) . . . . ?
C67 C68 C69 C70 176.8(2) . . . . ?
C78 C69 C70 C71 0.1(3) . . . . ?
C68 C69 C70 C71 -179.9(2) . . . . ?
C69 C70 C71 C72 -0.1(4) . . . . ?
C73 O10 C72 C71 179.39(19) . . . . ?
C73 O10 C72 C77 -1.0(3) . . . . ?
C70 C71 C72 O10 179.5(2) . . . . ?
C70 C71 C72 C77 -0.1(3) . . . . ?
C72 O10 C73 C74 -179.00(18) . . . . ?
O10 C73 C74 C75 179.83(17) . . . . ?
C73 C74 C75 C76 174.53(19) . . . . ?
O10 C72 C77 C78 -179.3(2) . . . . ?
C71 C72 C77 C78 0.3(3) . . . . ?
C72 C77 C78 C69 -0.3(3) . . . . ?
C70 C69 C78 C77 0.2(3) . . . . ?
C68 C69 C78 C77 -179.9(2) . . . . ?
C65 C66 C79 C80 1.7(3) . . . . ?
C67 C66 C79 C80 -178.1(2) . . . . ?
C64 N4 C80 C79 0.0(3) . . . . ?
C66 C79 C80 N4 -1.1(3) . . . . ?
C97 N5 C81 C82 -0.6(3) . . . . ?
N5 C81 C82 C83 0.6(3) . . . . ?
C81 C82 C83 C96 -0.5(3) . . . . ?
C81 C82 C83 C84 -178.0(2) . . . . ?
C96 C83 C84 C85 176.7(2) . . . . ?
C82 C83 C84 C85 -5.8(4) . . . . ?
C83 C84 C85 C86 172.8(2) . . . . ?
C84 C85 C86 C95 -3.6(4) . . . . ?
C84 C85 C86 C87 -178.5(2) . . . . ?
C95 C86 C87 C88 -0.6(3) . . . . ?
C85 C86 C87 C88 174.8(2) . . . . ?
C86 C87 C88 C89 0.0(3) . . . . ?
C90 O11 C89 C88 172.57(19) . . . . ?
C90 O11 C89 C94 -8.8(3) . . . . ?
C87 C88 C89 O11 179.37(19) . . . . ?
C87 C88 C89 C94 0.6(3) . . . . ?
C89 O11 C90 C91 -174.06(18) . . . . ?
O11 C90 C91 C92 -64.3(3) . . . . ?
C90 C91 C92 C93 -176.3(2) . . . . ?
O11 C89 C94 C95 -179.19(19) . . . . ?
C88 C89 C94 C95 -0.6(3) . . . . ?
C89 C94 C95 C86 0.0(3) . . . . ?
C87 C86 C95 C94 0.6(3) . . . . ?
C85 C86 C95 C94 -174.4(2) . . . . ?
C82 C83 C96 C97 0.5(3) . . . . ?
C84 C83 C96 C97 178.1(2) . . . . ?
C81 N5 C97 C96 0.6(3) . . . . ?
C83 C96 C97 N5 -0.6(4) . . . . ?
C114 N6 C98 C99 -0.6(3) . . . . ?
N6 C98 C99 C100 -0.9(3) . . . . ?
C98 C99 C100 C113 1.7(3) . . . . ?
C98 C99 C100 C101 -175.8(2) . . . . ?
C113 C100 C101 C102 176.8(2) . . . . ?
C99 C100 C101 C102 -5.8(3) . . . . ?
C100 C101 C102 C103 176.6(2) . . . . ?
C101 C102 C103 C104 172.4(2) . . . . ?
C101 C102 C103 C112 -7.6(4) . . . . ?
C112 C103 C104 C105 0.5(3) . . . . ?
C102 C103 C104 C105 -179.48(19) . . . . ?
C103 C104 C105 C106 -1.0(3) . . . . ?
C107 O12 C106 C105 178.9(2) . . . . ?
C107 O12 C106 C111 -0.3(3) . . . . ?
C104 C105 C106 O12 -178.27(19) . . . . ?
C104 C105 C106 C111 1.0(3) . . . . ?
C106 O12 C107 C108 -175.4(2) . . . . ?
O12 C107 C108 C109 -69.0(3) . . . . ?
C107 C108 C109 C110 -175.6(2) . . . . ?
O12 C106 C111 C112 178.6(2) . . . . ?
C105 C106 C111 C112 -0.5(3) . . . . ?
C106 C111 C112 C103 0.1(3) . . . . ?
C104 C103 C112 C111 -0.1(3) . . . . ?
C102 C103 C112 C111 179.9(2) . . . . ?
C99 C100 C113 C114 -1.0(3) . . . . ?
C101 C100 C113 C114 176.63(19) . . . . ?
C98 N6 C114 C113 1.4(3) . . . . ?
C100 C113 C114 N6 -0.6(3) . . . . ?
C57B N3B C41B C42B -5(8) . . . . ?
N3B C41B C42B C43B 5(4) . . . . ?
C41B C42B C43B C56B -0.1(14) . . . . ?
C41B C42B C43B C44B -179.6(10) . . . . ?
C42B C43B C44B C45B -11.9(10) . . . . ?
C56B C43B C44B C45B 168.6(8) . . . . ?
C43B C44B C45B C46B 175.8(6) . . . . ?
C44B C45B C46B C47B 172.1(6) . . . . ?
C44B C45B C46B C55B -11.4(10) . . . . ?
C55B C46B C47B C48B 0.0 . . . . ?
C45B C46B C47B C48B 176.6(8) . . . . ?
C46B C47B C48B C49B 0.0 . . . . ?
C50B O6B C49B C54B 15(4) . . . . ?
C50B O6B C49B C48B -176(3) . . . . ?
C47B C48B C49B O6B -169(2) . . . . ?
C47B C48B C49B C54B 0.0 . . . . ?
O6B C49B C54B C55B 168(2) . . . . ?
C48B C49B C54B C55B 0.0 . . . . ?
C49B C54B C55B C46B 0.0 . . . . ?
C47B C46B C55B C54B 0.0 . . . . ?
C45B C46B C55B C54B -176.4(8) . . . . ?
C49B O6B C50B C51B 166(3) . . . . ?
O6B C50B C51B C52B -69(5) . . . . ?
C50B C51B C52B C53B 171(5) . . . . ?
C42B C43B C56B C57B -4(2) . . . . ?
C44B C43B C56B C57B 176(2) . . . . ?
C43B C56B C57B N3B 4(5) . . . . ?
C41B N3B C57B C56B 1(8) . . . . ?

_refine_diff_density_max         0.611
_refine_diff_density_min         -0.316
_refine_diff_density_rms         0.049

_shelxl_version_number           2012-9

####################################################################### 
# 
# 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/. 
# 
# 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_mm169
_database_code_depnum_ccdc_archive 'CCDC 1033684'
_audit_update_record             
;
2014-11-11 deposited with the CCDC.
2014-12-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2012
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C48 H51 N9 O6'
_chemical_formula_weight         849.97

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

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

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

_cell_length_a                   12.4651(11)
_cell_length_b                   14.1037(12)
_cell_length_c                   24.879(2)
_cell_angle_alpha                90
_cell_angle_beta                 98.502(2)
_cell_angle_gamma                90
_cell_volume                     4325.8(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    90.0(2)
_cell_measurement_reflns_used    9858
_cell_measurement_theta_min      2.20
_cell_measurement_theta_max      30.09

_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.305
_exptl_crystal_F_000             1800
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.310
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.160
_exptl_absorpt_coefficient_mu    0.088
_shelx_estimated_absorpt_T_min   0.910
_shelx_estimated_absorpt_T_max   0.986
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.910
_exptl_absorpt_correction_T_max  0.986
_exptl_absorpt_process_details   'SADABS (Bruker, 2012)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      90.0(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            77837
_diffrn_reflns_av_unetI/netI     0.0259
_diffrn_reflns_av_R_equivalents  0.0349
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_theta_min         1.655
_diffrn_reflns_theta_max         30.131
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             12704
_reflns_number_gt                9981
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2012 (Sheldrick, 2012)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Olex2 (Dolomanov, 2009)'

_refine_special_details          
; 
 ? 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
; 
 w=1/[σ²(Fo²)+(0.0583P)²+1.1770P] 
 where P=(Fo²+2Fc²)/3 
;
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         12704
_refine_ls_number_parameters     583
_refine_ls_number_restraints     774
_refine_ls_R_factor_all          0.0575
_refine_ls_R_factor_gt           0.0414
_refine_ls_wR_factor_ref         0.1171
_refine_ls_wR_factor_gt          0.1058
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_restrained_S_all      1.000
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O3 O 0.89206(6) 0.50530(5) 0.81571(3) 0.01629(15) Uani 1 1 d . U . . .
O5 O 1.49979(6) 1.34969(6) 1.11292(3) 0.01784(16) Uani 1 1 d . U . . .
O6 O 1.48397(6) 1.07356(5) 1.14440(3) 0.01759(16) Uani 1 1 d . U . . .
O1 O 0.59330(6) 0.60940(6) 0.69271(3) 0.01774(16) Uani 1 1 d . U . . .
O4 O 0.00754(6) 1.21031(6) 0.36924(3) 0.01851(16) Uani 1 1 d . U . . .
O2 O 0.83287(7) 0.84006(5) 0.78548(4) 0.02238(18) Uani 1 1 d . U . . .
N3 N 0.28933(7) 0.96306(6) 0.49442(4) 0.01525(17) Uani 1 1 d . U . . .
N9 N 1.22120(7) 0.81603(6) 1.01850(4) 0.01588(17) Uani 1 1 d . U . . .
N2 N 0.25312(7) 0.92590(6) 0.53428(4) 0.01576(17) Uani 1 1 d . U . . .
N8 N 1.26127(7) 0.77761(6) 0.98013(4) 0.01603(17) Uani 1 1 d . U . . .
N6 N 1.19430(7) 1.11964(6) 0.99140(4) 0.01654(18) Uani 1 1 d . U . . .
N7 N 1.06155(7) 0.57797(6) 0.88754(4) 0.01740(18) Uani 1 1 d . U . . .
N1 N 0.46613(7) 0.74377(7) 0.63362(4) 0.01846(19) Uani 1 1 d . U . . .
N5 N 1.22976(7) 1.07358(7) 0.95423(4) 0.01797(18) Uani 1 1 d . U . . .
N4 N 1.01376(8) 0.88299(7) 0.86315(4) 0.0238(2) Uani 1 1 d . U . . .
C1 C 0.68158(8) 0.63430(7) 0.72897(4) 0.01314(18) Uani 1 1 d . U . . .
C5 C 0.83424(8) 0.58049(7) 0.79182(4) 0.01271(18) Uani 1 1 d . U . . .
C27 C 1.41972(8) 1.29715(7) 1.08417(4) 0.01458(19) Uani 1 1 d . U . . .
C4 C 0.86697(8) 0.67443(7) 0.80245(4) 0.01372(19) Uani 1 1 d . U . . .
H4 H 0.9308 0.6882 0.8271 0.016 Uiso 1 1 calc R U . . .
C3 C 0.80445(8) 0.74736(7) 0.77625(4) 0.01413(19) Uani 1 1 d . U . . .
C2 C 0.71186(8) 0.72881(7) 0.73903(4) 0.01402(19) Uani 1 1 d . U . . .
H2A H 0.6704 0.7791 0.7210 0.017 Uiso 1 1 calc R U . . .
C6 C 0.74107(8) 0.55999(7) 0.75576(4) 0.01396(19) Uani 1 1 d . U . . .
H6 H 0.7182 0.4962 0.7494 0.017 Uiso 1 1 calc R U . . .
C13 C 0.07998(8) 1.15005(7) 0.39774(4) 0.01523(19) Uani 1 1 d . U . . .
C17 C 0.04600(8) 1.10959(8) 0.44387(4) 0.0169(2) Uani 1 1 d . U . . .
H17 H -0.0239 1.1241 0.4526 0.020 Uiso 1 1 calc R U . . .
C41 C 1.41401(8) 1.01462(7) 1.11387(4) 0.01462(19) Uani 1 1 d . U . . .
C38 C 1.28880(8) 0.88402(7) 1.04818(4) 0.01500(19) Uani 1 1 d . U . . .
C26 C 1.31456(8) 1.28888(7) 1.09635(4) 0.0157(2) Uani 1 1 d . U . . .
H26 H 1.2931 1.3226 1.1261 0.019 Uiso 1 1 calc R U . . .
C9 C 0.32912(8) 0.86525(7) 0.56629(4) 0.01463(19) Uani 1 1 d . U . . .
C10 C 0.21532(8) 1.02532(7) 0.46323(4) 0.01442(19) Uani 1 1 d . U . . .
C12 C 0.18158(8) 1.12724(8) 0.38397(4) 0.0166(2) Uani 1 1 d . U . . .
H12 H 0.2050 1.1542 0.3527 0.020 Uiso 1 1 calc R U . . .
C37 C 1.19016(8) 0.71034(7) 0.95056(4) 0.01494(19) Uani 1 1 d . U . . .
C24 C 1.27232(8) 1.18103(7) 1.02026(4) 0.01482(19) Uani 1 1 d . U . . .
C47 C 1.23115(8) 0.65953(8) 0.91025(4) 0.0176(2) Uani 1 1 d . U . . .
H47 H 1.3035 0.6690 0.9036 0.021 Uiso 1 1 calc R U . . .
C25 C 1.24147(8) 1.23018(7) 1.06407(4) 0.0159(2) Uani 1 1 d . U . . .
H25 H 1.1696 1.2236 1.0721 0.019 Uiso 1 1 calc R U . . .
C46 C 1.39019(8) 0.91199(8) 1.03541(4) 0.0164(2) Uani 1 1 d . U . . .
H46 H 1.4159 0.8867 1.0043 0.020 Uiso 1 1 calc R U . . .
C40 C 1.31161(9) 0.99007(8) 1.12562(4) 0.0167(2) Uani 1 1 d . U . . .
H40 H 1.2841 1.0181 1.1555 0.020 Uiso 1 1 calc R U . . .
C18 C 0.11324(8) 1.04896(8) 0.47666(4) 0.0164(2) Uani 1 1 d . U . . .
H18 H 0.0905 1.0231 0.5084 0.020 Uiso 1 1 calc R U . . .
C32 C 1.37755(8) 1.19209(8) 1.00768(4) 0.0169(2) Uani 1 1 d . U . . .
H32 H 1.3984 1.1603 0.9772 0.020 Uiso 1 1 calc R U . . .
C45 C 1.45204(9) 0.97619(8) 1.06814(4) 0.0169(2) Uani 1 1 d . U . . .
H45 H 1.5210 0.9947 1.0598 0.020 Uiso 1 1 calc R U . . .
C19 C 0.28805(8) 0.80572(8) 0.60281(4) 0.0175(2) Uani 1 1 d . U . . .
H19 H 0.2129 0.8057 0.6056 0.021 Uiso 1 1 calc R U . . .
C11 C 0.24785(8) 1.06433(8) 0.41692(4) 0.0163(2) Uani 1 1 d . U . . .
H11 H 0.3166 1.0478 0.4075 0.020 Uiso 1 1 calc R U . . .
C48 C 1.16382(9) 0.59459(8) 0.87987(4) 0.0185(2) Uani 1 1 d . U . . .
H48 H 1.1918 0.5602 0.8522 0.022 Uiso 1 1 calc R U . . .
C31 C 1.45061(8) 1.24908(8) 1.03960(4) 0.0168(2) Uani 1 1 d . U . . .
H31 H 1.5223 1.2559 1.0314 0.020 Uiso 1 1 calc R U . . .
C35 C 1.02375(8) 0.62700(8) 0.92715(4) 0.0181(2) Uani 1 1 d . U . . .
H35 H 0.9517 0.6149 0.9335 0.022 Uiso 1 1 calc R U . . .
C39 C 1.25033(8) 0.92383(8) 1.09280(4) 0.0169(2) Uani 1 1 d . U . . .
H39 H 1.1812 0.9055 1.1010 0.020 Uiso 1 1 calc R U . . .
C28 C 1.47481(8) 1.40377(8) 1.15842(4) 0.0168(2) Uani 1 1 d . U . . .
H28A H 1.4532 1.3611 1.1865 0.020 Uiso 1 1 calc R U . . .
H28B H 1.4145 1.4483 1.1467 0.020 Uiso 1 1 calc R U . . .
C36 C 1.08374(8) 0.69403(8) 0.95919(4) 0.0173(2) Uani 1 1 d . U . . .
H36 H 1.0533 0.7279 0.9863 0.021 Uiso 1 1 calc R U . . .
C20 C 0.35932(9) 0.74620(8) 0.63520(4) 0.0186(2) Uani 1 1 d . U . . .
H20 H 0.3307 0.7050 0.6598 0.022 Uiso 1 1 calc R U . . .
C23 C 1.15212(9) 1.01042(8) 0.92523(4) 0.0176(2) Uani 1 1 d . U . . .
C7 C 0.50451(9) 0.80218(8) 0.59838(5) 0.0196(2) Uani 1 1 d . U . . .
H7 H 0.5801 0.8010 0.5967 0.023 Uiso 1 1 calc R U . . .
C8 C 0.44032(8) 0.86415(8) 0.56429(4) 0.0176(2) Uani 1 1 d . U . . .
H8 H 0.4713 0.9047 0.5402 0.021 Uiso 1 1 calc R U . . .
C42 C 1.45055(9) 1.11525(8) 1.19227(4) 0.0183(2) Uani 1 1 d . U . . .
H42A H 1.4221 1.0658 1.2146 0.022 Uiso 1 1 calc R U . . .
H42B H 1.3929 1.1629 1.1819 0.022 Uiso 1 1 calc R U . . .
C29 C 1.57627(9) 1.45771(8) 1.18070(5) 0.0204(2) Uani 1 1 d . U . . .
H29A H 1.5977 1.4990 1.1519 0.024 Uiso 1 1 calc R U . . .
H29B H 1.6361 1.4123 1.1918 0.024 Uiso 1 1 calc R U . . .
C22 C 1.04331(9) 1.00533(8) 0.93148(5) 0.0214(2) Uani 1 1 d . U . . .
H22 H 1.0143 1.0449 0.9567 0.026 Uiso 1 1 calc R U . . .
C33 C 1.19075(10) 0.95077(8) 0.88811(5) 0.0224(2) Uani 1 1 d . U . . .
H33 H 1.2649 0.9524 0.8833 0.027 Uiso 1 1 calc R U . . .
C14 C 0.04544(9) 1.26755(8) 0.32770(5) 0.0205(2) Uani 1 1 d . U . . .
H14A H 0.0615 1.2268 0.2975 0.025 Uiso 1 1 calc R U . . .
H14B H 0.1127 1.3014 0.3429 0.025 Uiso 1 1 calc R U . . .
C21 C 0.97846(10) 0.94057(8) 0.89971(5) 0.0243(2) Uani 1 1 d . U . . .
H21 H 0.9042 0.9368 0.9041 0.029 Uiso 1 1 calc R U . . .
C34 C 1.11887(10) 0.88865(8) 0.85815(5) 0.0241(2) Uani 1 1 d . U . . .
H34 H 1.1458 0.8480 0.8328 0.029 Uiso 1 1 calc R U . . .
C43 C 1.54967(9) 1.16168(8) 1.22372(5) 0.0220(2) Uani 1 1 d . U . . .
H43A H 1.5273 1.2018 1.2528 0.026 Uiso 1 1 calc R U . . .
H43B H 1.5838 1.2033 1.1990 0.026 Uiso 1 1 calc R U . . .
C15 C -0.04254(10) 1.33802(8) 0.30722(5) 0.0224(2) Uani 1 1 d . U . . .
H15A H -0.0115 1.3877 0.2860 0.027 Uiso 1 1 calc R U . . .
H15B H -0.0679 1.3691 0.3387 0.027 Uiso 1 1 calc R U . . .
C30 C 1.55863(10) 1.51812(9) 1.22934(5) 0.0261(3) Uani 1 1 d . U . . .
H30A H 1.4993 1.5630 1.2185 0.039 Uiso 1 1 calc R U . . .
H30B H 1.6252 1.5532 1.2425 0.039 Uiso 1 1 calc R U . . .
H30C H 1.5400 1.4771 1.2584 0.039 Uiso 1 1 calc R U . . .
C44 C 1.63238(10) 1.08905(9) 1.24901(5) 0.0285(3) Uani 1 1 d . U . . .
H44A H 1.6560 1.0502 1.2203 0.043 Uiso 1 1 calc R U . . .
H44B H 1.5993 1.0483 1.2739 0.043 Uiso 1 1 calc R U . . .
H44C H 1.6951 1.1219 1.2691 0.043 Uiso 1 1 calc R U . . .
C16 C -0.13888(10) 1.29321(9) 0.27193(5) 0.0277(3) Uani 1 1 d . U . . .
H16A H -0.1159 1.2683 0.2386 0.042 Uiso 1 1 calc R U . . .
H16B H -0.1956 1.3410 0.2625 0.042 Uiso 1 1 calc R U . . .
H16C H -0.1674 1.2413 0.2919 0.042 Uiso 1 1 calc R U . . .
H1 H 0.5625(15) 0.6592(13) 0.6770(7) 0.048(5) Uiso 1 1 d . . . . .
H3 H 0.9464(14) 0.5262(12) 0.8369(7) 0.040(5) Uiso 1 1 d . . . . .
H2 H 0.8909(14) 0.8435(12) 0.8085(7) 0.043(5) Uiso 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O3 C5 1.3678(12) . ?
O3 H3 0.848(18) . ?
O5 C27 1.3587(12) . ?
O5 C28 1.4368(13) . ?
O6 C41 1.3537(12) . ?
O6 C42 1.4437(13) . ?
O1 C1 1.3618(12) . ?
O1 H1 0.866(19) . ?
O4 C13 1.3606(12) . ?
O4 C14 1.4447(13) . ?
O2 C3 1.3650(12) . ?
O2 H2 0.855(18) . ?
N3 N2 1.2626(13) . ?
N3 C10 1.4186(13) . ?
N9 N8 1.2630(13) . ?
N9 C38 1.4110(13) . ?
N2 C9 1.4284(13) . ?
N8 C37 1.4263(13) . ?
N6 N5 1.2624(13) . ?
N6 C24 1.4158(13) . ?
N7 C48 1.3374(14) . ?
N7 C35 1.3448(15) . ?
N1 C20 1.3382(14) . ?
N1 C7 1.3416(15) . ?
N5 C23 1.4297(13) . ?
N4 C34 1.3366(17) . ?
N4 C21 1.3412(17) . ?
C1 C6 1.3951(14) . ?
C1 C2 1.3978(14) . ?
C5 C6 1.3890(14) . ?
C5 C4 1.3999(14) . ?
C27 C26 1.3932(14) . ?
C27 C31 1.4014(15) . ?
C4 C3 1.3929(14) . ?
C4 H4 0.9500 . ?
C3 C2 1.3935(14) . ?
C2 H2A 0.9500 . ?
C6 H6 0.9500 . ?
C13 C12 1.3974(15) . ?
C13 C17 1.4021(15) . ?
C17 C18 1.3775(14) . ?
C17 H17 0.9500 . ?
C41 C40 1.3945(15) . ?
C41 C45 1.4043(15) . ?
C38 C39 1.3910(15) . ?
C38 C46 1.4045(14) . ?
C26 C25 1.3943(14) . ?
C26 H26 0.9500 . ?
C9 C19 1.3895(15) . ?
C9 C8 1.3944(14) . ?
C10 C11 1.3903(15) . ?
C10 C18 1.4026(14) . ?
C12 C11 1.3933(14) . ?
C12 H12 0.9500 . ?
C37 C47 1.3899(15) . ?
C37 C36 1.3939(15) . ?
C24 C25 1.3930(15) . ?
C24 C32 1.4014(14) . ?
C47 C48 1.3882(14) . ?
C47 H47 0.9500 . ?
C25 H25 0.9500 . ?
C46 C45 1.3755(14) . ?
C46 H46 0.9500 . ?
C40 C39 1.3924(15) . ?
C40 H40 0.9500 . ?
C18 H18 0.9500 . ?
C32 C31 1.3756(14) . ?
C32 H32 0.9500 . ?
C45 H45 0.9500 . ?
C19 C20 1.3898(14) . ?
C19 H19 0.9500 . ?
C11 H11 0.9500 . ?
C48 H48 0.9500 . ?
C31 H31 0.9500 . ?
C35 C36 1.3828(15) . ?
C35 H35 0.9500 . ?
C39 H39 0.9500 . ?
C28 C29 1.5094(15) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C36 H36 0.9500 . ?
C20 H20 0.9500 . ?
C23 C33 1.3870(16) . ?
C23 C22 1.3898(16) . ?
C7 C8 1.3866(15) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C42 C43 1.5106(15) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C29 C30 1.5221(16) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C22 C21 1.3870(15) . ?
C22 H22 0.9500 . ?
C33 C34 1.3887(16) . ?
C33 H33 0.9500 . ?
C14 C15 1.5115(15) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C21 H21 0.9500 . ?
C34 H34 0.9500 . ?
C43 C44 1.5220(17) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C15 C16 1.5168(16) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 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
C5 O3 H3 108.8(12) . . ?
C27 O5 C28 118.45(8) . . ?
C41 O6 C42 118.19(8) . . ?
C1 O1 H1 110.5(12) . . ?
C13 O4 C14 117.38(8) . . ?
C3 O2 H2 109.9(12) . . ?
N2 N3 C10 114.04(9) . . ?
N8 N9 C38 114.51(9) . . ?
N3 N2 C9 113.69(9) . . ?
N9 N8 C37 112.97(9) . . ?
N5 N6 C24 113.42(9) . . ?
C48 N7 C35 117.33(9) . . ?
C20 N1 C7 117.12(9) . . ?
N6 N5 C23 113.96(9) . . ?
C34 N4 C21 116.83(10) . . ?
O1 C1 C6 116.30(9) . . ?
O1 C1 C2 122.34(9) . . ?
C6 C1 C2 121.37(9) . . ?
O3 C5 C6 117.12(9) . . ?
O3 C5 C4 122.11(9) . . ?
C6 C5 C4 120.77(9) . . ?
O5 C27 C26 124.94(9) . . ?
O5 C27 C31 114.45(9) . . ?
C26 C27 C31 120.60(9) . . ?
C3 C4 C5 118.89(9) . . ?
C3 C4 H4 120.6 . . ?
C5 C4 H4 120.6 . . ?
O2 C3 C4 121.01(9) . . ?
O2 C3 C2 117.41(9) . . ?
C4 C3 C2 121.57(9) . . ?
C3 C2 C1 118.24(9) . . ?
C3 C2 H2A 120.9 . . ?
C1 C2 H2A 120.9 . . ?
C5 C6 C1 119.13(9) . . ?
C5 C6 H6 120.4 . . ?
C1 C6 H6 120.4 . . ?
O4 C13 C12 124.87(10) . . ?
O4 C13 C17 115.04(9) . . ?
C12 C13 C17 120.10(9) . . ?
C18 C17 C13 120.42(10) . . ?
C18 C17 H17 119.8 . . ?
C13 C17 H17 119.8 . . ?
O6 C41 C40 124.64(9) . . ?
O6 C41 C45 115.14(9) . . ?
C40 C41 C45 120.21(9) . . ?
C39 C38 C46 119.68(9) . . ?
C39 C38 N9 116.26(9) . . ?
C46 C38 N9 124.06(9) . . ?
C27 C26 C25 118.69(10) . . ?
C27 C26 H26 120.7 . . ?
C25 C26 H26 120.7 . . ?
C19 C9 C8 118.75(9) . . ?
C19 C9 N2 116.64(9) . . ?
C8 C9 N2 124.59(10) . . ?
C11 C10 C18 119.30(9) . . ?
C11 C10 N3 116.90(9) . . ?
C18 C10 N3 123.80(10) . . ?
C11 C12 C13 118.84(10) . . ?
C11 C12 H12 120.6 . . ?
C13 C12 H12 120.6 . . ?
C47 C37 C36 119.07(9) . . ?
C47 C37 N8 116.65(9) . . ?
C36 C37 N8 124.28(10) . . ?
C25 C24 C32 119.68(9) . . ?
C25 C24 N6 116.91(9) . . ?
C32 C24 N6 123.39(10) . . ?
C48 C47 C37 118.42(10) . . ?
C48 C47 H47 120.8 . . ?
C37 C47 H47 120.8 . . ?
C24 C25 C26 120.91(10) . . ?
C24 C25 H25 119.5 . . ?
C26 C25 H25 119.5 . . ?
C45 C46 C38 119.69(10) . . ?
C45 C46 H46 120.2 . . ?
C38 C46 H46 120.2 . . ?
C39 C40 C41 118.90(10) . . ?
C39 C40 H40 120.5 . . ?
C41 C40 H40 120.5 . . ?
C17 C18 C10 120.03(10) . . ?
C17 C18 H18 120.0 . . ?
C10 C18 H18 120.0 . . ?
C31 C32 C24 119.85(10) . . ?
C31 C32 H32 120.1 . . ?
C24 C32 H32 120.1 . . ?
C46 C45 C41 120.46(10) . . ?
C46 C45 H45 119.8 . . ?
C41 C45 H45 119.8 . . ?
C9 C19 C20 118.58(10) . . ?
C9 C19 H19 120.7 . . ?
C20 C19 H19 120.7 . . ?
C10 C11 C12 121.29(10) . . ?
C10 C11 H11 119.4 . . ?
C12 C11 H11 119.4 . . ?
N7 C48 C47 123.39(10) . . ?
N7 C48 H48 118.3 . . ?
C47 C48 H48 118.3 . . ?
C32 C31 C27 120.23(10) . . ?
C32 C31 H31 119.9 . . ?
C27 C31 H31 119.9 . . ?
N7 C35 C36 123.77(10) . . ?
N7 C35 H35 118.1 . . ?
C36 C35 H35 118.1 . . ?
C38 C39 C40 120.99(10) . . ?
C38 C39 H39 119.5 . . ?
C40 C39 H39 119.5 . . ?
O5 C28 C29 106.83(9) . . ?
O5 C28 H28A 110.4 . . ?
C29 C28 H28A 110.4 . . ?
O5 C28 H28B 110.4 . . ?
C29 C28 H28B 110.4 . . ?
H28A C28 H28B 108.6 . . ?
C35 C36 C37 118.02(10) . . ?
C35 C36 H36 121.0 . . ?
C37 C36 H36 121.0 . . ?
N1 C20 C19 123.50(10) . . ?
N1 C20 H20 118.3 . . ?
C19 C20 H20 118.3 . . ?
C33 C23 C22 118.93(10) . . ?
C33 C23 N5 115.99(10) . . ?
C22 C23 N5 125.08(10) . . ?
N1 C7 C8 123.88(10) . . ?
N1 C7 H7 118.1 . . ?
C8 C7 H7 118.1 . . ?
C7 C8 C9 118.16(10) . . ?
C7 C8 H8 120.9 . . ?
C9 C8 H8 120.9 . . ?
O6 C42 C43 106.87(9) . . ?
O6 C42 H42A 110.3 . . ?
C43 C42 H42A 110.3 . . ?
O6 C42 H42B 110.3 . . ?
C43 C42 H42B 110.3 . . ?
H42A C42 H42B 108.6 . . ?
C28 C29 C30 111.25(9) . . ?
C28 C29 H29A 109.4 . . ?
C30 C29 H29A 109.4 . . ?
C28 C29 H29B 109.4 . . ?
C30 C29 H29B 109.4 . . ?
H29A C29 H29B 108.0 . . ?
C21 C22 C23 117.80(11) . . ?
C21 C22 H22 121.1 . . ?
C23 C22 H22 121.1 . . ?
C23 C33 C34 118.69(11) . . ?
C23 C33 H33 120.7 . . ?
C34 C33 H33 120.7 . . ?
O4 C14 C15 108.11(9) . . ?
O4 C14 H14A 110.1 . . ?
C15 C14 H14A 110.1 . . ?
O4 C14 H14B 110.1 . . ?
C15 C14 H14B 110.1 . . ?
H14A C14 H14B 108.4 . . ?
N4 C21 C22 124.28(11) . . ?
N4 C21 H21 117.9 . . ?
C22 C21 H21 117.9 . . ?
N4 C34 C33 123.45(11) . . ?
N4 C34 H34 118.3 . . ?
C33 C34 H34 118.3 . . ?
C42 C43 C44 111.99(10) . . ?
C42 C43 H43A 109.2 . . ?
C44 C43 H43A 109.2 . . ?
C42 C43 H43B 109.2 . . ?
C44 C43 H43B 109.2 . . ?
H43A C43 H43B 107.9 . . ?
C14 C15 C16 113.21(10) . . ?
C14 C15 H15A 108.9 . . ?
C16 C15 H15A 108.9 . . ?
C14 C15 H15B 108.9 . . ?
C16 C15 H15B 108.9 . . ?
H15A C15 H15B 107.8 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 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
C10 N3 N2 C9 -178.45(8) . . . . ?
C38 N9 N8 C37 -179.15(8) . . . . ?
C24 N6 N5 C23 179.25(8) . . . . ?
C28 O5 C27 C26 -2.14(15) . . . . ?
C28 O5 C27 C31 178.19(9) . . . . ?
O3 C5 C4 C3 179.46(9) . . . . ?
C6 C5 C4 C3 0.04(15) . . . . ?
C5 C4 C3 O2 179.74(10) . . . . ?
C5 C4 C3 C2 -1.39(16) . . . . ?
O2 C3 C2 C1 179.88(10) . . . . ?
C4 C3 C2 C1 0.97(16) . . . . ?
O1 C1 C2 C3 -179.04(9) . . . . ?
C6 C1 C2 C3 0.81(15) . . . . ?
O3 C5 C6 C1 -177.78(9) . . . . ?
C4 C5 C6 C1 1.68(15) . . . . ?
O1 C1 C6 C5 177.74(9) . . . . ?
C2 C1 C6 C5 -2.12(15) . . . . ?
C14 O4 C13 C12 -11.62(15) . . . . ?
C14 O4 C13 C17 168.57(9) . . . . ?
O4 C13 C17 C18 -178.63(9) . . . . ?
C12 C13 C17 C18 1.55(16) . . . . ?
C42 O6 C41 C40 -0.76(15) . . . . ?
C42 O6 C41 C45 -179.62(9) . . . . ?
N8 N9 C38 C39 -176.27(9) . . . . ?
N8 N9 C38 C46 3.28(15) . . . . ?
O5 C27 C26 C25 -178.23(9) . . . . ?
C31 C27 C26 C25 1.42(15) . . . . ?
N3 N2 C9 C19 -165.78(9) . . . . ?
N3 N2 C9 C8 16.15(14) . . . . ?
N2 N3 C10 C11 -176.38(9) . . . . ?
N2 N3 C10 C18 3.72(14) . . . . ?
O4 C13 C12 C11 179.95(10) . . . . ?
C17 C13 C12 C11 -0.25(16) . . . . ?
N9 N8 C37 C47 -175.27(9) . . . . ?
N9 N8 C37 C36 5.58(14) . . . . ?
N5 N6 C24 C25 -176.27(9) . . . . ?
N5 N6 C24 C32 2.03(14) . . . . ?
C36 C37 C47 C48 0.34(15) . . . . ?
N8 C37 C47 C48 -178.85(9) . . . . ?
C32 C24 C25 C26 -1.31(15) . . . . ?
N6 C24 C25 C26 177.06(9) . . . . ?
C27 C26 C25 C24 -0.37(15) . . . . ?
C39 C38 C46 C45 2.08(16) . . . . ?
N9 C38 C46 C45 -177.46(10) . . . . ?
O6 C41 C40 C39 -175.88(10) . . . . ?
C45 C41 C40 C39 2.93(15) . . . . ?
C13 C17 C18 C10 -1.69(16) . . . . ?
C11 C10 C18 C17 0.55(16) . . . . ?
N3 C10 C18 C17 -179.55(10) . . . . ?
C25 C24 C32 C31 1.95(16) . . . . ?
N6 C24 C32 C31 -176.31(10) . . . . ?
C38 C46 C45 C41 -0.65(16) . . . . ?
O6 C41 C45 C46 177.03(9) . . . . ?
C40 C41 C45 C46 -1.89(16) . . . . ?
C8 C9 C19 C20 -1.16(15) . . . . ?
N2 C9 C19 C20 -179.34(9) . . . . ?
C18 C10 C11 C12 0.76(16) . . . . ?
N3 C10 C11 C12 -179.15(9) . . . . ?
C13 C12 C11 C10 -0.90(16) . . . . ?
C35 N7 C48 C47 -0.43(16) . . . . ?
C37 C47 C48 N7 -0.34(17) . . . . ?
C24 C32 C31 C27 -0.91(16) . . . . ?
O5 C27 C31 C32 178.89(9) . . . . ?
C26 C27 C31 C32 -0.79(16) . . . . ?
C48 N7 C35 C36 1.24(16) . . . . ?
C46 C38 C39 C40 -1.02(16) . . . . ?
N9 C38 C39 C40 178.56(9) . . . . ?
C41 C40 C39 C38 -1.48(16) . . . . ?
C27 O5 C28 C29 -177.53(9) . . . . ?
N7 C35 C36 C37 -1.23(16) . . . . ?
C47 C37 C36 C35 0.39(15) . . . . ?
N8 C37 C36 C35 179.52(10) . . . . ?
C7 N1 C20 C19 -0.36(16) . . . . ?
C9 C19 C20 N1 0.81(17) . . . . ?
N6 N5 C23 C33 -173.16(10) . . . . ?
N6 N5 C23 C22 7.13(15) . . . . ?
C20 N1 C7 C8 0.30(16) . . . . ?
N1 C7 C8 C9 -0.69(17) . . . . ?
C19 C9 C8 C7 1.10(15) . . . . ?
N2 C9 C8 C7 179.13(10) . . . . ?
C41 O6 C42 C43 169.56(9) . . . . ?
O5 C28 C29 C30 179.82(9) . . . . ?
C33 C23 C22 C21 -0.35(16) . . . . ?
N5 C23 C22 C21 179.35(10) . . . . ?
C22 C23 C33 C34 0.57(16) . . . . ?
N5 C23 C33 C34 -179.15(10) . . . . ?
C13 O4 C14 C15 -172.09(9) . . . . ?
C34 N4 C21 C22 0.91(17) . . . . ?
C23 C22 C21 N4 -0.41(18) . . . . ?
C21 N4 C34 C33 -0.66(17) . . . . ?
C23 C33 C34 N4 -0.06(18) . . . . ?
O6 C42 C43 C44 -70.08(12) . . . . ?
O4 C14 C15 C16 -72.97(13) . . . . ?

_refine_diff_density_max         0.430
_refine_diff_density_min         -0.228
_refine_diff_density_rms         0.049

_shelxl_version_number           2012-9

