# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 1859609'
_audit_update_record             
;
2018-08-01 deposited with the CCDC.
2019-01-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C79 H106 N18 O14 P'
_chemical_formula_weight         1562.78

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'
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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'

_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+1/2'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z+1/2'

_cell_length_a                   20.4627(5)
_cell_length_b                   15.7895(4)
_cell_length_c                   25.0638(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     8098.0(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    153(2)
_cell_measurement_reflns_used    9978
_cell_measurement_theta_min      2.57
_cell_measurement_theta_max      24.48

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.282
_exptl_crystal_F_000             3332
_exptl_transmission_factor_min   0.5026
_exptl_transmission_factor_max   0.7452
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    0.108
_shelx_estimated_absorpt_T_min   0.973
_shelx_estimated_absorpt_T_max   0.979
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      153(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX II area detector'
_diffrn_measurement_method       'ω scan'
_diffrn_detector_area_resol_mean 'fine-focus sealed tube'
_diffrn_reflns_number            80538
_diffrn_reflns_av_unetI/netI     0.0796
_diffrn_reflns_av_R_equivalents  0.0827
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         2.372
_diffrn_reflns_theta_max         27.557
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_point_group_measured_fraction_full 0.980
_reflns_number_total             18196
_reflns_number_gt                12582
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.905
_reflns_Friedel_fraction_max     0.943
_reflns_Friedel_fraction_full    0.962

_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 SMART APEX II'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  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)+(0.1223P)²+0.2521P] 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_abs_structure_details 
; 
 Flack x determined using 4311 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   0.07(5)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         18196
_refine_ls_number_parameters     1011
_refine_ls_number_restraints     103
_refine_ls_R_factor_all          0.1244
_refine_ls_R_factor_gt           0.0792
_refine_ls_wR_factor_ref         0.2197
_refine_ls_wR_factor_gt          0.1964
_refine_ls_goodness_of_fit_ref   1.144
_refine_ls_restrained_S_all      1.146
_refine_ls_shift/su_max          0.009
_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
C1 C -0.00518(8) 0.55159(13) 0.40408(8) 0.0343(5) Uani 1 1 d . . . . .
H1A H -0.0246 0.5124 0.4305 0.041 Uiso 1 1 calc R U . . .
H1B H -0.0410 0.5748 0.3820 0.041 Uiso 1 1 calc R U . . .
C2 C 0.02887(8) 0.62286(11) 0.43279(7) 0.0259(5) Uani 1 1 d . . . . .
H2A H 0.0504 0.6598 0.4062 0.031 Uiso 1 1 calc R U . . .
H2B H -0.0042 0.6573 0.4518 0.031 Uiso 1 1 calc R U . . .
C3 C 0.05819(8) 0.56953(10) 0.52030(7) 0.0211(4) Uani 1 1 d . . . . .
C4 C 0.10381(7) 0.51079(10) 0.60448(6) 0.0185(4) Uani 1 1 d . . . . .
C5 C 0.05977(7) 0.55035(11) 0.63927(7) 0.0220(4) Uani 1 1 d . . . . .
H5 H 0.0327 0.5948 0.6264 0.026 Uiso 1 1 calc R U . . .
C6 C 0.05514(8) 0.52557(12) 0.69195(6) 0.0249(5) Uani 1 1 d . . . . .
H6 H 0.0248 0.5530 0.7149 0.030 Uiso 1 1 calc R U . . .
C7 C 0.09374(8) 0.46190(13) 0.71165(7) 0.0288(5) Uani 1 1 d . . . . .
H7 H 0.0893 0.4442 0.7477 0.035 Uiso 1 1 calc R U . . .
C8 C 0.13993(8) 0.42304(12) 0.67812(7) 0.0256(5) Uani 1 1 d . . . . .
H8 H 0.1673 0.3796 0.6918 0.031 Uiso 1 1 calc R U . . .
C9 C 0.14596(8) 0.44760(10) 0.62495(7) 0.0219(4) Uani 1 1 d . . . . .
C10 C 0.22226(8) 0.33493(10) 0.59459(7) 0.0242(4) Uani 1 1 d . . . . .
C11 C 0.30276(8) 0.24392(11) 0.54786(7) 0.0257(4) Uani 1 1 d . . . . .
C12 C 0.29753(9) 0.20509(12) 0.49925(7) 0.0310(5) Uani 1 1 d . . . . .
H12A H 0.2672 0.2264 0.4739 0.037 Uiso 1 1 calc R U . . .
C13 C 0.33587(10) 0.13464(13) 0.48590(9) 0.0429(6) Uani 1 1 d . . . . .
H13 H 0.3313 0.1086 0.4519 0.051 Uiso 1 1 calc R U . . .
C14 C 0.37994(10) 0.10353(13) 0.52202(10) 0.0451(6) Uani 1 1 d . . . . .
H14 H 0.4065 0.0564 0.5129 0.054 Uiso 1 1 calc R U . . .
C15 C 0.38596(9) 0.14173(12) 0.57305(8) 0.0364(5) Uani 1 1 d . . . . .
C16 C 0.43203(10) 0.11223(15) 0.61211(10) 0.0485(7) Uani 1 1 d . . . . .
H16 H 0.4585 0.0645 0.6040 0.058 Uiso 1 1 calc R U . . .
C17 C 0.43882(10) 0.15034(16) 0.65992(10) 0.0594(7) Uani 1 1 d . . . . .
H17 H 0.4699 0.1299 0.6850 0.071 Uiso 1 1 calc R U . . .
C18 C 0.40025(10) 0.21915(17) 0.67207(9) 0.0532(7) Uani 1 1 d . . . . .
H18 H 0.4050 0.2446 0.7062 0.064 Uiso 1 1 calc R U . . .
C19 C 0.35606(9) 0.25234(14) 0.63805(7) 0.0359(6) Uani 1 1 d . . . . .
H19 H 0.3311 0.3006 0.6479 0.043 Uiso 1 1 calc R U . . .
C20 C 0.34746(8) 0.21359(12) 0.58689(7) 0.0288(5) Uani 1 1 d . . . . .
C21 C 0.05086(9) 0.54694(13) 0.31867(7) 0.0315(5) Uani 1 1 d . . . . .
H21A H 0.0445 0.6088 0.3228 0.038 Uiso 1 1 calc R U . . .
H21B H 0.0180 0.5262 0.2928 0.038 Uiso 1 1 calc R U . . .
C22 C 0.11814(9) 0.53051(12) 0.29691(7) 0.0317(5) Uani 1 1 d . . . . .
H22A H 0.1248 0.4686 0.2939 0.038 Uiso 1 1 calc R U . . .
H22B H 0.1213 0.5549 0.2606 0.038 Uiso 1 1 calc R U . . .
C23 C 0.18767(8) 0.64704(12) 0.32239(6) 0.0237(4) Uani 1 1 d . . . . .
C24 C 0.26340(7) 0.75487(11) 0.36025(6) 0.0213(4) Uani 1 1 d . . . . .
C25 C 0.27213(8) 0.80258(11) 0.31381(7) 0.0267(5) Uani 1 1 d . . . . .
H25 H 0.2593 0.7802 0.2802 0.032 Uiso 1 1 calc R U . . .
C26 C 0.29976(8) 0.88320(12) 0.31693(7) 0.0280(5) Uani 1 1 d . . . . .
H26 H 0.3038 0.9166 0.2856 0.034 Uiso 1 1 calc R U . . .
C27 C 0.32140(8) 0.91501(12) 0.36551(7) 0.0280(5) Uani 1 1 d . . . . .
H27 H 0.3404 0.9698 0.3674 0.034 Uiso 1 1 calc R U . . .
C28 C 0.31507(8) 0.86598(11) 0.41119(7) 0.0253(5) Uani 1 1 d . . . . .
H28 H 0.3317 0.8865 0.4442 0.030 Uiso 1 1 calc R U . . .
C29 C 0.28454(7) 0.78673(11) 0.40931(7) 0.0215(4) Uani 1 1 d . . . . .
C30 C 0.26508(7) 0.76727(10) 0.50435(6) 0.0178(4) Uani 1 1 d . . . . .
C31 C 0.25611(8) 0.72642(10) 0.59808(6) 0.0180(4) Uani 1 1 d . . . . .
C32 C 0.20858(8) 0.68318(11) 0.62490(7) 0.0267(5) Uani 1 1 d . . . . .
H32 H 0.1843 0.6405 0.6070 0.032 Uiso 1 1 calc R U . . .
C33 C 0.19509(9) 0.70131(12) 0.67924(7) 0.0326(5) Uani 1 1 d . . . . .
H33 H 0.1623 0.6704 0.6976 0.039 Uiso 1 1 calc R U . . .
C34 C 0.22913(10) 0.76291(13) 0.70498(7) 0.0357(5) Uani 1 1 d . . . . .
H34 H 0.2185 0.7774 0.7407 0.043 Uiso 1 1 calc R U . . .
C35 C 0.28044(9) 0.80537(12) 0.67841(7) 0.0293(5) Uani 1 1 d . . . . .
C36 C 0.31905(9) 0.86908(15) 0.70466(7) 0.0426(6) Uani 1 1 d . . . . .
H36 H 0.3091 0.8838 0.7405 0.051 Uiso 1 1 calc R U . . .
C37 C 0.36933(10) 0.90881(15) 0.67957(8) 0.0487(6) Uani 1 1 d . . . . .
H37 H 0.3940 0.9505 0.6980 0.058 Uiso 1 1 calc R U . . .
C38 C 0.38504(9) 0.88829(13) 0.62614(8) 0.0331(5) Uani 1 1 d . . . . .
H38 H 0.4199 0.9166 0.6086 0.040 Uiso 1 1 calc R U . . .
C39 C 0.34978(8) 0.82748(11) 0.59988(6) 0.0233(4) Uani 1 1 d . . . . .
H39 H 0.3616 0.8125 0.5645 0.028 Uiso 1 1 calc R U . . .
C40 C 0.29592(8) 0.78627(11) 0.62452(6) 0.0215(4) Uani 1 1 d . . . . .
C41 C 0.02155(10) 0.41644(13) 0.36392(10) 0.0456(6) Uani 1 1 d . . . . .
H41A H 0.0400 0.3941 0.3302 0.055 Uiso 1 1 calc R U . . .
H41B H -0.0266 0.4118 0.3620 0.055 Uiso 1 1 calc R U . . .
C42 C 0.04679(9) 0.36446(13) 0.41066(10) 0.0436(6) Uani 1 1 d . . . . .
H42A H 0.0301 0.3891 0.4443 0.052 Uiso 1 1 calc R U . . .
H42B H 0.0297 0.3060 0.4078 0.052 Uiso 1 1 calc R U . . .
C43 C 0.15072(9) 0.30559(11) 0.38115(7) 0.0284(5) Uani 1 1 d . . . . .
C44 C 0.26307(8) 0.25927(11) 0.36008(7) 0.0262(5) Uani 1 1 d . . . . .
C45 C 0.24592(11) 0.17684(12) 0.34435(8) 0.0420(6) Uani 1 1 d . . . . .
H45 H 0.2031 0.1559 0.3504 0.050 Uiso 1 1 calc R U . . .
C46 C 0.29325(11) 0.12608(12) 0.31952(8) 0.0468(6) Uani 1 1 d . . . . .
H46 H 0.2812 0.0715 0.3070 0.056 Uiso 1 1 calc R U . . .
C47 C 0.35502(11) 0.15228(12) 0.31294(8) 0.0429(5) Uani 1 1 d . . . . .
H47 H 0.3861 0.1155 0.2970 0.051 Uiso 1 1 calc R U . . .
C48 C 0.37416(10) 0.23263(12) 0.32922(7) 0.0364(5) Uani 1 1 d . . . . .
H48 H 0.4180 0.2508 0.3244 0.044 Uiso 1 1 calc R U . . .
C49 C 0.32758(8) 0.28741(10) 0.35316(7) 0.0260(5) Uani 1 1 d . . . . .
C50 C 0.38801(8) 0.42264(11) 0.34514(7) 0.0260(5) Uani 1 1 d . . . . .
C51 C 0.43591(8) 0.56388(12) 0.35234(7) 0.0270(5) Uani 1 1 d . . . . .
C52 C 0.41012(9) 0.63990(12) 0.33583(7) 0.0308(5) Uani 1 1 d . . . . .
H52 H 0.3641 0.6475 0.3351 0.037 Uiso 1 1 calc R U . . .
C53 C 0.45192(11) 0.70716(13) 0.31980(8) 0.0380(6) Uani 1 1 d . . . . .
H53 H 0.4337 0.7590 0.3076 0.046 Uiso 1 1 calc R U . . .
C54 C 0.51766(10) 0.69774(12) 0.32184(7) 0.0351(5) Uani 1 1 d . . . . .
H54 H 0.5451 0.7428 0.3105 0.042 Uiso 1 1 calc R U . . .
C55 C 0.54575(9) 0.62210(13) 0.34055(8) 0.0358(5) Uani 1 1 d . . . . .
C56 C 0.61364(10) 0.61235(17) 0.34547(11) 0.0561(8) Uani 1 1 d . . . . .
H56 H 0.6417 0.6564 0.3336 0.067 Uiso 1 1 calc R U . . .
C57 C 0.64044(10) 0.53963(19) 0.36730(12) 0.0721(9) Uani 1 1 d . . . . .
H57 H 0.6865 0.5344 0.3708 0.087 Uiso 1 1 calc R U . . .
C58 C 0.59977(11) 0.47427(17) 0.38405(12) 0.0639(8) Uani 1 1 d . . . . .
H58 H 0.6184 0.4245 0.3990 0.077 Uiso 1 1 calc R U . . .
C59 C 0.53408(10) 0.48054(15) 0.37940(10) 0.0499(7) Uani 1 1 d . . . . .
H59 H 0.5071 0.4352 0.3909 0.060 Uiso 1 1 calc R U . . .
C60 C 0.50537(8) 0.55427(12) 0.35746(7) 0.0282(5) Uani 1 1 d . . . . .
C61 C 0.57153(11) 0.20853(14) 0.54273(9) 0.0471(7) Uani 1 1 d . . . . .
H61A H 0.5759 0.2157 0.5814 0.071 Uiso 1 1 calc R U . . .
H61B H 0.5947 0.1571 0.5316 0.071 Uiso 1 1 calc R U . . .
H61C H 0.5252 0.2036 0.5334 0.071 Uiso 1 1 calc R U . . .
C62 C 0.59925(11) 0.28084(15) 0.51594(9) 0.0450(6) Uani 1 1 d . . . . .
C63 C 0.43324(10) 0.37014(17) 0.50295(10) 0.0544(7) Uani 1 1 d . . . . .
H63A H 0.3911 0.3997 0.5025 0.082 Uiso 1 1 calc R U . . .
H63B H 0.4261 0.3095 0.4972 0.082 Uiso 1 1 calc R U . . .
H63C H 0.4613 0.3926 0.4746 0.082 Uiso 1 1 calc R U . . .
C64 C 0.46386(10) 0.38272(14) 0.55303(9) 0.0432(6) Uani 1 1 d . . . . .
C65 C 0.54926(11) 0.56774(14) 0.54175(13) 0.0678(8) Uani 1 1 d . . . . .
H65A H 0.5936 0.5444 0.5426 0.102 Uiso 1 1 calc R U . . .
H65B H 0.5248 0.5418 0.5124 0.102 Uiso 1 1 calc R U . . .
H65C H 0.5272 0.5556 0.5756 0.102 Uiso 1 1 calc R U . . .
C66 C 0.58784(12) 0.70060(15) 0.57791(11) 0.0712(8) Uani 1 1 d . . . . .
H66A H 0.5666 0.6853 0.6116 0.107 Uiso 1 1 calc R U . . .
H66B H 0.5874 0.7623 0.5737 0.107 Uiso 1 1 calc R U . . .
H66C H 0.6331 0.6804 0.5781 0.107 Uiso 1 1 calc R U . . .
C67 C 0.58985(11) 0.67673(17) 0.48283(12) 0.0614(8) Uani 1 1 d . . . . .
H67A H 0.5921 0.7377 0.4758 0.092 Uiso 1 1 calc R U . . .
H67B H 0.5676 0.6484 0.4532 0.092 Uiso 1 1 calc R U . . .
H67C H 0.6342 0.6540 0.4864 0.092 Uiso 1 1 calc R U . . .
C68 C 0.48540(9) 0.70076(12) 0.53084(9) 0.0364(6) Uani 1 1 d . . . . .
H68A H 0.4905 0.7629 0.5275 0.044 Uiso 1 1 calc R U . . .
H68B H 0.4628 0.6896 0.5650 0.044 Uiso 1 1 calc R U . . .
C69 C 0.44143(9) 0.67010(12) 0.48539(9) 0.0398(6) Uani 1 1 d . . . . .
H69A H 0.4045 0.7098 0.4805 0.048 Uiso 1 1 calc R U . . .
H69B H 0.4666 0.6677 0.4517 0.048 Uiso 1 1 calc R U . . .
C70 C 0.11903(10) 0.14333(14) 0.68992(8) 0.0416(6) Uani 1 1 d . . . . .
H70A H 0.0774 0.1304 0.6725 0.062 Uiso 1 1 calc R U . . .
H70B H 0.1339 0.1997 0.6789 0.062 Uiso 1 1 calc R U . . .
H70C H 0.1132 0.1422 0.7287 0.062 Uiso 1 1 calc R U . . .
C71 C 0.14365(12) -0.00717(12) 0.68968(9) 0.0428(6) Uani 1 1 d . . . . .
H71A H 0.1370 -0.0092 0.7284 0.064 Uiso 1 1 calc R U . . .
H71B H 0.1755 -0.0505 0.6793 0.064 Uiso 1 1 calc R U . . .
H71C H 0.1021 -0.0179 0.6715 0.064 Uiso 1 1 calc R U . . .
C72 C 0.23109(12) 0.10005(18) 0.70294(10) 0.0559(7) Uani 1 1 d . . . . .
H72A H 0.2430 0.1591 0.6957 0.084 Uiso 1 1 calc R U . . .
H72B H 0.2661 0.0626 0.6905 0.084 Uiso 1 1 calc R U . . .
H72C H 0.2248 0.0923 0.7414 0.084 Uiso 1 1 calc R U . . .
C73 C 0.17907(10) 0.08588(12) 0.61478(7) 0.0312(5) Uani 1 1 d . . . . .
H73A H 0.1363 0.0769 0.5971 0.037 Uiso 1 1 calc R U . . .
H73B H 0.1929 0.1446 0.6068 0.037 Uiso 1 1 calc R U . . .
C74 C 0.22764(10) 0.02687(12) 0.58956(8) 0.0370(5) Uani 1 1 d . . . . .
H74A H 0.2375 0.0460 0.5528 0.044 Uiso 1 1 calc R U . . .
H74B H 0.2688 0.0273 0.6103 0.044 Uiso 1 1 calc R U . . .
N1 N 0.04017(7) 0.50545(9) 0.37029(6) 0.0276(4) Uani 1 1 d . . . . .
N2 N 0.07782(6) 0.59389(9) 0.47125(6) 0.0228(4) Uani 1 1 d . . . . .
H2 H 0.1195 0.5924 0.4625 0.027 Uiso 1 1 calc R U . . .
N3 N 0.10829(6) 0.53462(8) 0.55038(5) 0.0182(3) Uani 1 1 d . . . . .
H3 H 0.1461 0.5267 0.5344 0.022 Uiso 1 1 calc R U . . .
N4 N 0.19410(7) 0.41415(9) 0.59086(6) 0.0247(4) Uani 1 1 d . . . . .
H4 H 0.2075 0.4469 0.5646 0.030 Uiso 1 1 calc R U . . .
N5 N 0.26790(7) 0.32171(9) 0.55564(6) 0.0254(4) Uani 1 1 d . . . . .
H5A H 0.2765 0.3639 0.5338 0.030 Uiso 1 1 calc R U . . .
N6 N 0.16959(7) 0.56600(10) 0.32980(6) 0.0278(4) Uani 1 1 d . . . . .
H6A H 0.1888 0.5349 0.3543 0.033 Uiso 1 1 calc R U . . .
N7 N 0.23443(7) 0.67421(9) 0.35851(6) 0.0257(4) Uani 1 1 d . . . . .
H7A H 0.2472 0.6374 0.3827 0.031 Uiso 1 1 calc R U . . .
N8 N 0.27896(6) 0.73595(9) 0.45494(5) 0.0197(3) Uani 1 1 d . . . . .
H8A H 0.2847 0.6810 0.4515 0.024 Uiso 1 1 calc R U . . .
N9 N 0.26795(7) 0.70687(8) 0.54344(5) 0.0205(4) Uani 1 1 d . . . . .
H9 H 0.2774 0.6544 0.5346 0.025 Uiso 1 1 calc R U . . .
N10 N 0.11819(7) 0.36168(9) 0.41262(7) 0.0328(4) Uani 1 1 d . . . . .
H10 H 0.1399 0.3959 0.4339 0.039 Uiso 1 1 calc R U . . .
N11 N 0.21802(7) 0.31375(9) 0.38446(6) 0.0268(4) Uani 1 1 d . . . . .
H11 H 0.2336 0.3563 0.4033 0.032 Uiso 1 1 calc R U . . .
N12 N 0.34519(7) 0.36901(9) 0.37022(6) 0.0249(4) Uani 1 1 d . . . . .
H12 H 0.3270 0.3875 0.3998 0.030 Uiso 1 1 calc R U . . .
N13 N 0.39337(7) 0.49907(9) 0.36989(6) 0.0298(4) Uani 1 1 d . . . . .
H13A H 0.3691 0.5086 0.3983 0.036 Uiso 1 1 calc R U . . .
N14 N 0.62021(11) 0.33832(15) 0.49507(9) 0.0644(7) Uani 1 1 d . . . . .
N15 N 0.48937(10) 0.39287(13) 0.59379(9) 0.0573(6) Uani 1 1 d . . . . .
N16 N 0.55263(8) 0.66152(10) 0.53354(7) 0.0411(5) Uani 1 1 d . . . . .
N17 N 0.16883(7) 0.07886(10) 0.67414(6) 0.0310(4) Uani 1 1 d . . . . .
O1 O 0.00217(5) 0.57941(8) 0.53701(5) 0.0271(3) Uani 1 1 d . . . . .
O2 O 0.20813(6) 0.28253(8) 0.62826(5) 0.0296(3) Uani 1 1 d . . . . .
O3 O 0.16620(6) 0.69207(8) 0.28658(4) 0.0289(3) Uani 1 1 d . . . . .
O4 O 0.25196(5) 0.84109(7) 0.51290(4) 0.0223(3) Uani 1 1 d . . . . .
O5 O 0.12240(7) 0.25383(9) 0.35237(6) 0.0446(4) Uani 1 1 d . . . . .
O6 O 0.41950(6) 0.40476(9) 0.30498(5) 0.0351(4) Uani 1 1 d . . . . .
O7 O 0.19137(5) 0.51546(7) 0.43479(5) 0.0231(3) Uani 1 1 d . . . . .
O8 O 0.30647(5) 0.56907(7) 0.44124(5) 0.0219(3) Uani 1 1 d . . . . .
O9 O 0.24339(5) 0.53416(7) 0.52499(4) 0.0212(3) Uani 1 1 d . . . . .
O10 O 0.28061(5) 0.41651(7) 0.46353(4) 0.0202(3) Uani 1 1 d . . . . .
O11 O 0.41762(7) 0.58854(9) 0.49849(8) 0.0643(5) Uani 1 1 d . . . . .
H11A H 0.3793 0.5831 0.4869 0.096 Uiso 1 1 calc R U . . .
O12 O 0.20163(7) -0.05609(8) 0.58829(6) 0.0378(4) Uani 1 1 d . . . . .
H12' H 0.2263 -0.0875 0.5703 0.057 Uiso 1 1 calc R U . . .
P1 P 0.25511(2) 0.50773(2) 0.46613(2) 0.01627(9) Uani 1 1 d . . . . .
N18 N 0.3618(3) 0.5355(3) 0.6903(2) 0.1891(3) Uani 1 1 d . U . . .
C75 C 0.4269(3) 0.4766(4) 0.7065(3) 0.1856(5) Uani 1 1 d . U . . .
H75A H 0.4669 0.5058 0.6953 0.278 Uiso 1 1 calc R U . . .
H75B H 0.4240 0.4216 0.6885 0.278 Uiso 1 1 calc R U . . .
H75C H 0.4279 0.4680 0.7452 0.278 Uiso 1 1 calc R U . . .
C76 C 0.3046(3) 0.4842(4) 0.7117(3) 0.1890(5) Uani 1 1 d . U . . .
H76A H 0.2638 0.5054 0.6961 0.284 Uiso 1 1 calc R U . . .
H76B H 0.3027 0.4897 0.7506 0.284 Uiso 1 1 calc R U . . .
H76C H 0.3103 0.4245 0.7022 0.284 Uiso 1 1 calc R U . . .
C77 C 0.3537(4) 0.5336(4) 0.6191(3) 0.1888(5) Uani 1 1 d . U . . .
H77A H 0.3362 0.5879 0.6068 0.283 Uiso 1 1 calc R U . . .
H77B H 0.3239 0.4879 0.6088 0.283 Uiso 1 1 calc R U . . .
H77C H 0.3966 0.5239 0.6029 0.283 Uiso 1 1 calc R U . . .
C78 C 0.3915(3) 0.5946(4) 0.7283(3) 0.1940(2) Uani 1 1 d D U . . .
C79 C 0.4089(2) 0.6613(4) 0.6821(3) 0.1940(2) Uani 1 1 d D U . . .
H79A H 0.3876 0.6469 0.6478 0.233 Uiso 1 1 calc R U . . .
H79B H 0.3980 0.7202 0.6923 0.233 Uiso 1 1 calc R U . . .
O14 O 0.4778(3) 0.7099(4) 0.7790(3) 0.2590(9) Uani 1 1 d . U . . .
O13 O 0.48064(19) 0.6459(3) 0.6810(2) 0.1940(2) Uani 1 1 d D U . . .
H13B H 0.4977 0.6659 0.7088 0.291 Uiso 1 1 calc DR 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 N1 1.452(2) . ?
C1 C2 1.506(3) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 N2 1.463(2) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 O1 1.2303(19) . ?
C3 N2 1.349(2) . ?
C3 N3 1.387(2) . ?
C4 C5 1.401(2) . ?
C4 N3 1.410(2) . ?
C4 C9 1.415(2) . ?
C5 C6 1.380(2) . ?
C5 H5 0.9500 . ?
C6 C7 1.371(3) . ?
C6 H6 0.9500 . ?
C7 C8 1.406(2) . ?
C7 H7 0.9500 . ?
C8 C9 1.393(2) . ?
C8 H8 0.9500 . ?
C9 N4 1.407(2) . ?
C10 O2 1.217(2) . ?
C10 N5 1.367(2) . ?
C10 N4 1.380(2) . ?
C11 C12 1.368(3) . ?
C11 C20 1.422(2) . ?
C11 N5 1.434(2) . ?
C12 C13 1.402(3) . ?
C12 H12A 0.9500 . ?
C13 C14 1.369(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.419(3) . ?
C14 H14 0.9500 . ?
C15 C20 1.424(3) . ?
C15 C16 1.437(3) . ?
C16 C17 1.348(4) . ?
C16 H16 0.9500 . ?
C17 C18 1.377(3) . ?
C17 H17 0.9500 . ?
C18 C19 1.349(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.432(3) . ?
C19 H19 0.9500 . ?
C21 N1 1.467(2) . ?
C21 C22 1.503(3) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 N6 1.450(2) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 O3 1.227(2) . ?
C23 N6 1.345(2) . ?
C23 N7 1.385(2) . ?
C24 C29 1.397(2) . ?
C24 C25 1.398(2) . ?
C24 N7 1.405(2) . ?
C25 C26 1.395(3) . ?
C25 H25 0.9500 . ?
C26 C27 1.389(3) . ?
C26 H26 0.9500 . ?
C27 C28 1.388(3) . ?
C27 H27 0.9500 . ?
C28 C29 1.399(2) . ?
C28 H28 0.9500 . ?
C29 N8 1.402(2) . ?
C30 O4 1.2152(19) . ?
C30 N8 1.363(2) . ?
C30 N9 1.369(2) . ?
C31 C32 1.365(2) . ?
C31 C40 1.413(2) . ?
C31 N9 1.425(2) . ?
C32 C33 1.419(3) . ?
C32 H32 0.9500 . ?
C33 C34 1.359(3) . ?
C33 H33 0.9500 . ?
C34 C35 1.413(3) . ?
C34 H34 0.9500 . ?
C35 C40 1.420(2) . ?
C35 C36 1.438(3) . ?
C36 C37 1.359(3) . ?
C36 H36 0.9500 . ?
C37 C38 1.415(3) . ?
C37 H37 0.9500 . ?
C38 C39 1.370(3) . ?
C38 H38 0.9500 . ?
C39 C40 1.421(2) . ?
C39 H39 0.9500 . ?
C41 N1 1.465(2) . ?
C41 C42 1.521(3) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 N10 1.463(2) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 O5 1.235(2) . ?
C43 N10 1.360(2) . ?
C43 N11 1.386(2) . ?
C44 N11 1.401(2) . ?
C44 C49 1.403(2) . ?
C44 C45 1.404(3) . ?
C45 C46 1.403(3) . ?
C45 H45 0.9500 . ?
C46 C47 1.340(3) . ?
C46 H46 0.9500 . ?
C47 C48 1.389(3) . ?
C47 H47 0.9500 . ?
C48 C49 1.420(3) . ?
C48 H48 0.9500 . ?
C49 N12 1.405(2) . ?
C50 O6 1.228(2) . ?
C50 N13 1.361(2) . ?
C50 N12 1.371(2) . ?
C51 C52 1.375(3) . ?
C51 N13 1.414(2) . ?
C51 C60 1.435(2) . ?
C52 C53 1.422(3) . ?
C52 H52 0.9500 . ?
C53 C54 1.354(3) . ?
C53 H53 0.9500 . ?
C54 C55 1.406(3) . ?
C54 H54 0.9500 . ?
C55 C56 1.403(3) . ?
C55 C60 1.418(3) . ?
C56 C57 1.385(4) . ?
C56 H56 0.9500 . ?
C57 C58 1.391(4) . ?
C57 H57 0.9500 . ?
C58 C59 1.353(3) . ?
C58 H58 0.9500 . ?
C59 C60 1.415(3) . ?
C59 H59 0.9500 . ?
C61 C62 1.441(3) . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 N14 1.132(3) . ?
C63 C64 1.417(3) . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 N15 1.158(3) . ?
C65 N16 1.497(3) . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 N16 1.462(3) . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 N16 1.501(3) . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C68 N16 1.510(2) . ?
C68 C69 1.530(3) . ?
C68 H68A 0.9900 . ?
C68 H68B 0.9900 . ?
C69 O11 1.415(2) . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
C70 N17 1.494(3) . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C71 N17 1.504(3) . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C72 N17 1.502(3) . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C73 C74 1.502(3) . ?
C73 N17 1.507(2) . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C74 O12 1.414(2) . ?
C74 H74A 0.9900 . ?
C74 H74B 0.9900 . ?
N2 H2 0.8800 . ?
N3 H3 0.8800 . ?
N4 H4 0.8800 . ?
N5 H5A 0.8800 . ?
N6 H6A 0.8800 . ?
N7 H7A 0.8800 . ?
N8 H8A 0.8800 . ?
N9 H9 0.8800 . ?
N10 H10 0.8800 . ?
N11 H11 0.8800 . ?
N12 H12 0.8800 . ?
N13 H13A 0.8800 . ?
O7 P1 1.5275(12) . ?
O8 P1 1.5595(11) . ?
O9 P1 1.5518(12) . ?
O10 P1 1.5332(11) . ?
O11 H11A 0.8400 . ?
O12 H12' 0.8400 . ?
N18 C78 1.464(9) . ?
N18 C76 1.521(9) . ?
N18 C75 1.674(9) . ?
N18 C77 1.793(9) . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
C78 C79 1.604(9) . ?
C79 O13 1.489(6) . ?
C79 H79A 0.9900 . ?
C79 H79B 0.9900 . ?
O13 H13B 0.8400 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 C2 110.96(14) . . ?
N1 C1 H1A 109.4 . . ?
C2 C1 H1A 109.4 . . ?
N1 C1 H1B 109.4 . . ?
C2 C1 H1B 109.4 . . ?
H1A C1 H1B 108.0 . . ?
N2 C2 C1 113.43(15) . . ?
N2 C2 H2A 108.9 . . ?
C1 C2 H2A 108.9 . . ?
N2 C2 H2B 108.9 . . ?
C1 C2 H2B 108.9 . . ?
H2A C2 H2B 107.7 . . ?
O1 C3 N2 123.46(15) . . ?
O1 C3 N3 123.65(15) . . ?
N2 C3 N3 112.86(14) . . ?
C5 C4 N3 121.43(14) . . ?
C5 C4 C9 118.72(15) . . ?
N3 C4 C9 119.81(14) . . ?
C6 C5 C4 120.89(15) . . ?
C6 C5 H5 119.6 . . ?
C4 C5 H5 119.6 . . ?
C7 C6 C5 120.85(16) . . ?
C7 C6 H6 119.6 . . ?
C5 C6 H6 119.6 . . ?
C6 C7 C8 119.49(16) . . ?
C6 C7 H7 120.3 . . ?
C8 C7 H7 120.3 . . ?
C9 C8 C7 120.66(16) . . ?
C9 C8 H8 119.7 . . ?
C7 C8 H8 119.7 . . ?
C8 C9 N4 122.58(15) . . ?
C8 C9 C4 119.28(15) . . ?
N4 C9 C4 118.10(14) . . ?
O2 C10 N5 123.63(15) . . ?
O2 C10 N4 124.33(16) . . ?
N5 C10 N4 112.04(15) . . ?
C12 C11 C20 120.79(16) . . ?
C12 C11 N5 117.80(16) . . ?
C20 C11 N5 120.98(16) . . ?
C11 C12 C13 121.64(18) . . ?
C11 C12 H12A 119.2 . . ?
C13 C12 H12A 119.2 . . ?
C14 C13 C12 119.7(2) . . ?
C14 C13 H13 120.2 . . ?
C12 C13 H13 120.2 . . ?
C13 C14 C15 120.04(19) . . ?
C13 C14 H14 120.0 . . ?
C15 C14 H14 120.0 . . ?
C14 C15 C20 120.67(17) . . ?
C14 C15 C16 122.21(18) . . ?
C20 C15 C16 117.08(18) . . ?
C17 C16 C15 121.9(2) . . ?
C17 C16 H16 119.0 . . ?
C15 C16 H16 119.0 . . ?
C16 C17 C18 119.3(2) . . ?
C16 C17 H17 120.3 . . ?
C18 C17 H17 120.3 . . ?
C19 C18 C17 123.4(2) . . ?
C19 C18 H18 118.3 . . ?
C17 C18 H18 118.3 . . ?
C18 C19 C20 118.9(2) . . ?
C18 C19 H19 120.6 . . ?
C20 C19 H19 120.6 . . ?
C11 C20 C15 117.15(16) . . ?
C11 C20 C19 123.45(17) . . ?
C15 C20 C19 119.39(17) . . ?
N1 C21 C22 112.30(15) . . ?
N1 C21 H21A 109.1 . . ?
C22 C21 H21A 109.1 . . ?
N1 C21 H21B 109.1 . . ?
C22 C21 H21B 109.1 . . ?
H21A C21 H21B 107.9 . . ?
N6 C22 C21 113.09(15) . . ?
N6 C22 H22A 109.0 . . ?
C21 C22 H22A 109.0 . . ?
N6 C22 H22B 109.0 . . ?
C21 C22 H22B 109.0 . . ?
H22A C22 H22B 107.8 . . ?
O3 C23 N6 123.65(15) . . ?
O3 C23 N7 123.10(16) . . ?
N6 C23 N7 113.23(15) . . ?
C29 C24 C25 119.94(15) . . ?
C29 C24 N7 118.96(14) . . ?
C25 C24 N7 121.09(15) . . ?
C26 C25 C24 119.79(16) . . ?
C26 C25 H25 120.1 . . ?
C24 C25 H25 120.1 . . ?
C27 C26 C25 120.54(16) . . ?
C27 C26 H26 119.7 . . ?
C25 C26 H26 119.7 . . ?
C28 C27 C26 119.43(17) . . ?
C28 C27 H27 120.3 . . ?
C26 C27 H27 120.3 . . ?
C27 C28 C29 120.83(16) . . ?
C27 C28 H28 119.6 . . ?
C29 C28 H28 119.6 . . ?
C24 C29 C28 119.34(16) . . ?
C24 C29 N8 119.14(15) . . ?
C28 C29 N8 121.35(15) . . ?
O4 C30 N8 123.65(14) . . ?
O4 C30 N9 123.48(14) . . ?
N8 C30 N9 112.86(14) . . ?
C32 C31 C40 120.94(15) . . ?
C32 C31 N9 119.09(14) . . ?
C40 C31 N9 119.87(14) . . ?
C31 C32 C33 120.69(16) . . ?
C31 C32 H32 119.7 . . ?
C33 C32 H32 119.7 . . ?
C34 C33 C32 120.02(17) . . ?
C34 C33 H33 120.0 . . ?
C32 C33 H33 120.0 . . ?
C33 C34 C35 119.78(17) . . ?
C33 C34 H34 120.1 . . ?
C35 C34 H34 120.1 . . ?
C34 C35 C40 120.90(16) . . ?
C34 C35 C36 121.64(16) . . ?
C40 C35 C36 117.46(16) . . ?
C37 C36 C35 121.80(18) . . ?
C37 C36 H36 119.1 . . ?
C35 C36 H36 119.1 . . ?
C36 C37 C38 120.27(19) . . ?
C36 C37 H37 119.9 . . ?
C38 C37 H37 119.9 . . ?
C39 C38 C37 119.72(17) . . ?
C39 C38 H38 120.1 . . ?
C37 C38 H38 120.1 . . ?
C38 C39 C40 121.38(15) . . ?
C38 C39 H39 119.3 . . ?
C40 C39 H39 119.3 . . ?
C31 C40 C35 117.38(15) . . ?
C31 C40 C39 123.33(15) . . ?
C35 C40 C39 119.29(15) . . ?
N1 C41 C42 110.21(18) . . ?
N1 C41 H41A 109.6 . . ?
C42 C41 H41A 109.6 . . ?
N1 C41 H41B 109.6 . . ?
C42 C41 H41B 109.6 . . ?
H41A C41 H41B 108.1 . . ?
N10 C42 C41 112.41(17) . . ?
N10 C42 H42A 109.1 . . ?
C41 C42 H42A 109.1 . . ?
N10 C42 H42B 109.1 . . ?
C41 C42 H42B 109.1 . . ?
H42A C42 H42B 107.9 . . ?
O5 C43 N10 122.70(17) . . ?
O5 C43 N11 124.27(17) . . ?
N10 C43 N11 113.03(15) . . ?
N11 C44 C49 118.57(15) . . ?
N11 C44 C45 121.80(17) . . ?
C49 C44 C45 119.59(17) . . ?
C46 C45 C44 118.79(19) . . ?
C46 C45 H45 120.6 . . ?
C44 C45 H45 120.6 . . ?
C47 C46 C45 121.96(19) . . ?
C47 C46 H46 119.0 . . ?
C45 C46 H46 119.0 . . ?
C46 C47 C48 120.77(19) . . ?
C46 C47 H47 119.6 . . ?
C48 C47 H47 119.6 . . ?
C47 C48 C49 119.42(18) . . ?
C47 C48 H48 120.3 . . ?
C49 C48 H48 120.3 . . ?
C44 C49 N12 119.62(15) . . ?
C44 C49 C48 119.38(16) . . ?
N12 C49 C48 121.00(16) . . ?
O6 C50 N13 122.35(16) . . ?
O6 C50 N12 124.68(16) . . ?
N13 C50 N12 112.96(15) . . ?
C52 C51 N13 119.28(15) . . ?
C52 C51 C60 119.96(17) . . ?
N13 C51 C60 120.37(16) . . ?
C51 C52 C53 120.41(17) . . ?
C51 C52 H52 119.8 . . ?
C53 C52 H52 119.8 . . ?
C54 C53 C52 120.32(18) . . ?
C54 C53 H53 119.8 . . ?
C52 C53 H53 119.8 . . ?
C53 C54 C55 120.80(18) . . ?
C53 C54 H54 119.6 . . ?
C55 C54 H54 119.6 . . ?
C56 C55 C54 121.8(2) . . ?
C56 C55 C60 117.90(19) . . ?
C54 C55 C60 120.21(17) . . ?
C57 C56 C55 121.2(2) . . ?
C57 C56 H56 119.4 . . ?
C55 C56 H56 119.4 . . ?
C56 C57 C58 119.8(2) . . ?
C56 C57 H57 120.1 . . ?
C58 C57 H57 120.1 . . ?
C59 C58 C57 121.0(2) . . ?
C59 C58 H58 119.5 . . ?
C57 C58 H58 119.5 . . ?
C58 C59 C60 120.4(2) . . ?
C58 C59 H59 119.8 . . ?
C60 C59 H59 119.8 . . ?
C59 C60 C55 119.72(16) . . ?
C59 C60 C51 122.20(17) . . ?
C55 C60 C51 118.07(17) . . ?
C62 C61 H61A 109.5 . . ?
C62 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C62 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
N14 C62 C61 179.0(3) . . ?
C64 C63 H63A 109.5 . . ?
C64 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C64 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
N15 C64 C63 179.5(2) . . ?
N16 C65 H65A 109.5 . . ?
N16 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
N16 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
N16 C66 H66A 109.5 . . ?
N16 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
N16 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
N16 C67 H67A 109.5 . . ?
N16 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
N16 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
N16 C68 C69 116.05(16) . . ?
N16 C68 H68A 108.3 . . ?
C69 C68 H68A 108.3 . . ?
N16 C68 H68B 108.3 . . ?
C69 C68 H68B 108.3 . . ?
H68A C68 H68B 107.4 . . ?
O11 C69 C68 108.51(17) . . ?
O11 C69 H69A 110.0 . . ?
C68 C69 H69A 110.0 . . ?
O11 C69 H69B 110.0 . . ?
C68 C69 H69B 110.0 . . ?
H69A C69 H69B 108.4 . . ?
N17 C70 H70A 109.5 . . ?
N17 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
N17 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
N17 C71 H71A 109.5 . . ?
N17 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
N17 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
N17 C72 H72A 109.5 . . ?
N17 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
N17 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C74 C73 N17 117.52(16) . . ?
C74 C73 H73A 107.9 . . ?
N17 C73 H73A 107.9 . . ?
C74 C73 H73B 107.9 . . ?
N17 C73 H73B 107.9 . . ?
H73A C73 H73B 107.2 . . ?
O12 C74 C73 109.58(16) . . ?
O12 C74 H74A 109.8 . . ?
C73 C74 H74A 109.8 . . ?
O12 C74 H74B 109.8 . . ?
C73 C74 H74B 109.8 . . ?
H74A C74 H74B 108.2 . . ?
C1 N1 C41 112.25(15) . . ?
C1 N1 C21 112.69(14) . . ?
C41 N1 C21 111.78(16) . . ?
C3 N2 C2 119.04(13) . . ?
C3 N2 H2 120.5 . . ?
C2 N2 H2 120.5 . . ?
C3 N3 C4 125.50(13) . . ?
C3 N3 H3 117.3 . . ?
C4 N3 H3 117.3 . . ?
C10 N4 C9 126.25(14) . . ?
C10 N4 H4 116.9 . . ?
C9 N4 H4 116.9 . . ?
C10 N5 C11 124.61(14) . . ?
C10 N5 H5A 117.7 . . ?
C11 N5 H5A 117.7 . . ?
C23 N6 C22 119.28(15) . . ?
C23 N6 H6A 120.4 . . ?
C22 N6 H6A 120.4 . . ?
C23 N7 C24 126.31(14) . . ?
C23 N7 H7A 116.8 . . ?
C24 N7 H7A 116.8 . . ?
C30 N8 C29 123.41(14) . . ?
C30 N8 H8A 118.3 . . ?
C29 N8 H8A 118.3 . . ?
C30 N9 C31 121.99(13) . . ?
C30 N9 H9 119.0 . . ?
C31 N9 H9 119.0 . . ?
C43 N10 C42 119.27(16) . . ?
C43 N10 H10 120.4 . . ?
C42 N10 H10 120.4 . . ?
C43 N11 C44 124.80(15) . . ?
C43 N11 H11 117.6 . . ?
C44 N11 H11 117.6 . . ?
C50 N12 C49 126.23(15) . . ?
C50 N12 H12 116.9 . . ?
C49 N12 H12 116.9 . . ?
C50 N13 C51 123.32(15) . . ?
C50 N13 H13A 118.3 . . ?
C51 N13 H13A 118.3 . . ?
C66 N16 C65 109.62(19) . . ?
C66 N16 C67 109.05(18) . . ?
C65 N16 C67 107.35(19) . . ?
C66 N16 C68 108.05(16) . . ?
C65 N16 C68 111.72(16) . . ?
C67 N16 C68 111.02(16) . . ?
C70 N17 C72 107.43(16) . . ?
C70 N17 C71 108.26(15) . . ?
C72 N17 C71 111.55(17) . . ?
C70 N17 C73 107.83(14) . . ?
C72 N17 C73 109.88(15) . . ?
C71 N17 C73 111.70(15) . . ?
C69 O11 H11A 109.5 . . ?
C74 O12 H12' 109.5 . . ?
O7 P1 O10 110.11(6) . . ?
O7 P1 O9 109.59(6) . . ?
O10 P1 O9 110.21(6) . . ?
O7 P1 O8 108.67(6) . . ?
O10 P1 O8 109.71(6) . . ?
O9 P1 O8 108.51(6) . . ?
C78 N18 C76 115.4(5) . . ?
C78 N18 C75 82.4(5) . . ?
C76 N18 C75 103.4(5) . . ?
C78 N18 C77 134.0(5) . . ?
C76 N18 C77 105.7(5) . . ?
C75 N18 C77 107.8(5) . . ?
N18 C75 H75A 109.5 . . ?
N18 C75 H75B 109.5 . . ?
H75A C75 H75B 109.5 . . ?
N18 C75 H75C 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
N18 C76 H76A 109.5 . . ?
N18 C76 H76B 109.5 . . ?
H76A C76 H76B 109.5 . . ?
N18 C76 H76C 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
N18 C77 H77A 109.5 . . ?
N18 C77 H77B 109.5 . . ?
H77A C77 H77B 109.5 . . ?
N18 C77 H77C 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
N18 C78 C79 92.4(5) . . ?
O13 C79 C78 97.2(5) . . ?
O13 C79 H79A 112.3 . . ?
C78 C79 H79A 112.3 . . ?
O13 C79 H79B 112.3 . . ?
C78 C79 H79B 112.3 . . ?
H79A C79 H79B 109.9 . . ?
C79 O13 H13B 109.5 . . ?

_refine_diff_density_max         1.462
_refine_diff_density_min         -0.709
_refine_diff_density_rms         0.083

####################################################################### 
# 
# 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_3
_database_code_depnum_ccdc_archive 'CCDC 1859611'
_audit_update_record             
;
2018-08-01 deposited with the CCDC.
2019-01-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C142 H157 N32 O20 P2'
_chemical_formula_weight         2693.93

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'

_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                   15.948(2)
_cell_length_b                   16.487(2)
_cell_length_c                   16.568(2)
_cell_angle_alpha                98.9391(19)
_cell_angle_beta                 95.3315(18)
_cell_angle_gamma                117.1536(18)
_cell_volume                     3761.9(9)
_cell_formula_units_Z            1
_cell_measurement_temperature    153(2)
_cell_measurement_reflns_used    7699
_cell_measurement_theta_min      2.50
_cell_measurement_theta_max      24.95

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.189
_exptl_crystal_F_000             1423
_exptl_transmission_factor_min   0.5609
_exptl_transmission_factor_max   0.7452
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    0.102
_shelx_estimated_absorpt_T_min   0.975
_shelx_estimated_absorpt_T_max   0.980
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_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 0.000 0.000 0.500 389 74 ' '
_platon_squeeze_details          
; 
;
_diffrn_ambient_temperature      153(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX II area detector'
_diffrn_measurement_method       'ω scan'
_diffrn_detector_area_resol_mean 'fine-focus sealed tube'
_diffrn_reflns_number            24057
_diffrn_reflns_av_unetI/netI     0.0652
_diffrn_reflns_av_R_equivalents  0.0355
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.461
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_full        24.998
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measured_fraction_theta_full 0.969
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_Laue_measured_fraction_full 0.969
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_point_group_measured_fraction_full 0.969
_reflns_number_total             12835
_reflns_number_gt                9215
_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-2014/7 (Sheldrick, 2014)'
_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)+(0.0200P)²+9.2368P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         12835
_refine_ls_number_parameters     877
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1033
_refine_ls_R_factor_gt           0.0792
_refine_ls_wR_factor_ref         0.1811
_refine_ls_wR_factor_gt          0.1707
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_restrained_S_all      1.020
_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_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
C11 C 0.3750(2) 0.3936(2) 0.32052(17) 0.0593(10) Uani 1 1 d G . . . .
C20 C 0.3932(2) 0.36481(19) 0.3916(2) 0.0593(10) Uani 1 1 d G . . . .
C15 C 0.3863(2) 0.4069(3) 0.46838(17) 0.0848(15) Uani 1 1 d G . . . .
C14 C 0.3612(3) 0.4777(2) 0.4740(2) 0.098(3) Uani 1 1 d G . . . .
H14 H 0.3564 0.5064 0.5265 0.118 Uiso 1 1 calc R U . . .
C13 C 0.3429(3) 0.5064(2) 0.4029(3) 0.128(4) Uani 1 1 d G . . . .
H13 H 0.3258 0.5548 0.4068 0.154 Uiso 1 1 calc R U . . .
C12 C 0.3498(3) 0.4644(2) 0.3262(2) 0.094(2) Uani 1 1 d G . . . .
H12 H 0.3374 0.4840 0.2776 0.112 Uiso 1 1 calc R U . . .
C1 C 0.3812(2) -0.1043(2) 0.1208(2) 0.0264(7) Uani 1 1 d . . . . .
H1A H 0.3254 -0.1013 0.1398 0.032 Uiso 1 1 calc R U . . .
H1B H 0.3669 -0.1706 0.1094 0.032 Uiso 1 1 calc R U . . .
C2 C 0.3958(2) -0.0691(2) 0.0419(2) 0.0280(7) Uani 1 1 d . . . . .
H2A H 0.4589 -0.0594 0.0298 0.034 Uiso 1 1 calc R U . . .
H2B H 0.3458 -0.1174 -0.0046 0.034 Uiso 1 1 calc R U . . .
C3 C 0.3077(2) 0.0147(2) 0.01966(19) 0.0236(7) Uani 1 1 d . . . . .
C4 C 0.2270(2) 0.1084(2) 0.0029(2) 0.0368(9) Uani 1 1 d . . . . .
C5 C 0.1524(3) 0.0452(3) -0.0622(3) 0.0452(10) Uani 1 1 d . . . . .
H8' H 0.1579 -0.0039 -0.0955 0.054 Uiso 1 1 calc R U . . .
C6 C 0.0705(3) 0.0538(3) -0.0782(3) 0.0587(13) Uani 1 1 d . . . . .
H7' H 0.0192 0.0099 -0.1219 0.070 Uiso 1 1 calc R U . . .
C7 C 0.0633(3) 0.1260(3) -0.0310(4) 0.0656(14) Uani 1 1 d . . . . .
H6' H 0.0065 0.1310 -0.0417 0.079 Uiso 1 1 calc R U . . .
C8 C 0.1376(3) 0.1909(3) 0.0314(3) 0.0590(13) Uani 1 1 d . . . . .
H5' H 0.1326 0.2417 0.0620 0.071 Uiso 1 1 calc R U . . .
C9 C 0.2203(3) 0.1828(3) 0.0503(3) 0.0433(10) Uani 1 1 d . . . . .
C10 C 0.2903(3) 0.2937(3) 0.1865(3) 0.0499(11) Uani 1 1 d . . . . .
C16 C 0.3992(3) 0.3764(5) 0.5371(3) 0.0848(15) Uani 1 1 d . . . . .
H16 H 0.3929 0.4057 0.5886 0.102 Uiso 1 1 calc R U . . .
C17 C 0.4209(5) 0.3051(6) 0.5354(4) 0.109(3) Uani 1 1 d . . . . .
H17 H 0.4283 0.2841 0.5845 0.130 Uiso 1 1 calc R U . . .
C18 C 0.4323(4) 0.2630(5) 0.4580(3) 0.0883(19) Uani 1 1 d . . . . .
H18 H 0.4503 0.2153 0.4559 0.106 Uiso 1 1 calc R U . . .
C19 C 0.4179(3) 0.2901(4) 0.3890(3) 0.0600(13) Uani 1 1 d . . . . .
H19 H 0.4238 0.2604 0.3376 0.072 Uiso 1 1 calc R U . . .
C21 C 0.5396(2) -0.0785(3) 0.1762(2) 0.0365(8) Uani 1 1 d . . . . .
H21A H 0.5368 -0.0990 0.1161 0.044 Uiso 1 1 calc R U . . .
H21B H 0.5259 -0.1323 0.2021 0.044 Uiso 1 1 calc R U . . .
C22 C 0.6402(2) 0.0007(3) 0.2153(3) 0.0418(9) Uani 1 1 d . . . . .
H22A H 0.6456 0.0172 0.2763 0.050 Uiso 1 1 calc R U . . .
H22B H 0.6882 -0.0200 0.2041 0.050 Uiso 1 1 calc R U . . .
C23 C 0.7501(2) 0.1504(2) 0.1856(2) 0.0297(7) Uani 1 1 d . . . . .
C24 C 0.8427(2) 0.3124(2) 0.1786(2) 0.0273(7) Uani 1 1 d . . . . .
C25 C 0.8572(2) 0.3839(3) 0.2439(2) 0.0367(9) Uani 1 1 d . . . . .
H25 H 0.8085 0.3743 0.2760 0.044 Uiso 1 1 calc R U . . .
C26 C 0.9405(3) 0.4684(3) 0.2636(2) 0.0385(9) Uani 1 1 d . . . . .
H26 H 0.9479 0.5174 0.3072 0.046 Uiso 1 1 calc R U . . .
C27 C 1.0129(2) 0.4810(2) 0.2195(2) 0.0326(8) Uani 1 1 d . . . . .
H27 H 1.0717 0.5379 0.2341 0.039 Uiso 1 1 calc R U . . .
C28 C 0.9999(2) 0.4109(2) 0.1539(2) 0.0295(7) Uani 1 1 d . . . . .
H28 H 1.0504 0.4202 0.1241 0.035 Uiso 1 1 calc R U . . .
C29 C 0.9141(2) 0.3269(2) 0.13062(19) 0.0245(7) Uani 1 1 d . . . . .
C30 C 0.9243(2) 0.2735(2) -0.01331(19) 0.0250(7) Uani 1 1 d . . . . .
C31 C 0.8851(2) 0.1902(2) -0.1609(2) 0.0281(7) Uani 1 1 d . . . . .
C32 C 0.9077(3) 0.2657(3) -0.1958(2) 0.0483(10) Uani 1 1 d . . . . .
H32 H 0.9257 0.3251 -0.1616 0.058 Uiso 1 1 calc R U . . .
C33 C 0.9045(5) 0.2560(3) -0.2817(3) 0.0762(17) Uani 1 1 d . . . . .
H33 H 0.9221 0.3094 -0.3048 0.091 Uiso 1 1 calc R U . . .
C34 C 0.8763(4) 0.1710(3) -0.3328(3) 0.0738(17) Uani 1 1 d . . . . .
H34 H 0.8722 0.1653 -0.3912 0.089 Uiso 1 1 calc R U . . .
C35 C 0.8532(3) 0.0913(3) -0.2986(2) 0.0441(10) Uani 1 1 d . . . . .
C36 C 0.8241(3) 0.0022(3) -0.3504(2) 0.0480(10) Uani 1 1 d . . . . .
H36 H 0.8209 -0.0039 -0.4088 0.058 Uiso 1 1 calc R U . . .
C37 C 0.8009(3) -0.0738(3) -0.3180(2) 0.0440(9) Uani 1 1 d . . . . .
H37 H 0.7801 -0.1332 -0.3534 0.053 Uiso 1 1 calc R U . . .
C38 C 0.8077(3) -0.0648(3) -0.2318(2) 0.0383(9) Uani 1 1 d . . . . .
H38 H 0.7928 -0.1182 -0.2091 0.046 Uiso 1 1 calc R U . . .
C39 C 0.8352(2) 0.0194(2) -0.1799(2) 0.0299(7) Uani 1 1 d . . . . .
H39 H 0.8391 0.0238 -0.1217 0.036 Uiso 1 1 calc R U . . .
C40 C 0.8581(2) 0.1005(2) -0.2120(2) 0.0278(7) Uani 1 1 d . . . . .
C41 C 0.4404(3) -0.0505(2) 0.2696(2) 0.0362(8) Uani 1 1 d . . . . .
H41A H 0.4960 -0.0387 0.3108 0.043 Uiso 1 1 calc R U . . .
H41B H 0.3871 -0.1130 0.2691 0.043 Uiso 1 1 calc R U . . .
C42 C 0.4102(3) 0.0233(3) 0.2949(2) 0.0373(8) Uani 1 1 d . . . . .
H42A H 0.3537 0.0105 0.2541 0.045 Uiso 1 1 calc R U . . .
H42B H 0.3910 0.0196 0.3499 0.045 Uiso 1 1 calc R U . . .
C43 C 0.5592(3) 0.1602(2) 0.3654(2) 0.0345(8) Uani 1 1 d . . . . .
C44 C 0.7192(3) 0.2992(3) 0.4126(2) 0.0399(9) Uani 1 1 d . . . . .
C45 C 0.7625(3) 0.2600(4) 0.4568(3) 0.0550(11) Uani 1 1 d . . . . .
H45 H 0.7350 0.1940 0.4479 0.066 Uiso 1 1 calc R U . . .
C46 C 0.8476(4) 0.3181(5) 0.5152(3) 0.0736(16) Uani 1 1 d . . . . .
H46 H 0.8774 0.2914 0.5464 0.088 Uiso 1 1 calc R U . . .
C47 C 0.8873(4) 0.4132(5) 0.5271(3) 0.0770(17) Uani 1 1 d . . . . .
H47 H 0.9442 0.4520 0.5674 0.092 Uiso 1 1 calc R U . . .
C48 C 0.8470(3) 0.4529(4) 0.4824(3) 0.0611(13) Uani 1 1 d . . . . .
H48 H 0.8763 0.5191 0.4913 0.073 Uiso 1 1 calc R U . . .
C49 C 0.7620(3) 0.3971(3) 0.4230(2) 0.0411(9) Uani 1 1 d . . . . .
C50 C 0.7649(3) 0.5231(3) 0.3593(3) 0.0489(11) Uani 1 1 d . . . . .
C51 C 0.7416(4) 0.6115(3) 0.2603(3) 0.0636(14) Uani 1 1 d . . . . .
C52 C 0.8365(5) 0.6790(4) 0.2728(4) 0.094(2) Uani 1 1 d . . . . .
H52 H 0.8832 0.6755 0.3099 0.113 Uiso 1 1 calc R U . . .
C53 C 0.8652(6) 0.7531(5) 0.2312(6) 0.118(2) Uani 1 1 d . . . . .
H53 H 0.9313 0.7958 0.2361 0.142 Uiso 1 1 calc R U . . .
C54 C 0.7988(6) 0.7627(5) 0.1850(6) 0.118(2) Uani 1 1 d . . . . .
H54 H 0.8166 0.8070 0.1508 0.142 Uiso 1 1 calc R U . A 1
C55 C 0.7055(3) 0.7082(5) 0.1877(6) 0.068(2) Uani 0.528(5) 1 d G . P B 1
C56 C 0.6379(4) 0.7301(4) 0.1527(4) 0.068(2) Uani 0.528(5) 1 d G . P B 1
H56 H 0.6579 0.7834 0.1291 0.082 Uiso 0.528(5) 1 calc R U P B 1
C57 C 0.5411(4) 0.6740(5) 0.1523(6) 0.114(4) Uani 0.528(5) 1 d G . P B 1
H57 H 0.4949 0.6890 0.1283 0.136 Uiso 0.528(5) 1 calc R U P B 1
C58 C 0.5118(3) 0.5960(5) 0.1868(5) 0.114(4) Uani 0.528(5) 1 d G . P B 1
H58 H 0.4456 0.5576 0.1866 0.136 Uiso 0.528(5) 1 calc R U P B 1
C59 C 0.5793(4) 0.5740(4) 0.2219(5) 0.059(2) Uani 0.528(5) 1 d G . P B 1
H59 H 0.5594 0.5206 0.2453 0.071 Uiso 0.528(5) 1 calc R U P B 1
C60 C 0.6764(5) 0.6306(5) 0.2224(5) 0.074(3) Uani 0.528(5) 1 d G . P B 1
C55' C 0.6846(10) 0.6640(9) 0.1269(8) 0.077(4) Uani 0.472(5) 1 d . . P B 2
C57' C 0.5372(10) 0.5661(11) 0.0185(10) 0.096(4) Uani 0.472(5) 1 d . . P B 2
C56' C 0.6188(10) 0.6476(11) 0.0562(10) 0.096(4) Uani 0.472(5) 1 d . . P B 2
H56' H 0.6324 0.6993 0.0312 0.115 Uiso 0.472(5) 1 calc R U P B 2
C58' C 0.5186(6) 0.5069(7) 0.0736(6) 0.109(6) Uani 0.472(5) 1 d G . P B 2
C59' C 0.5742(6) 0.5110(5) 0.1493(5) 0.090(4) Uani 0.472(5) 1 d G . P B 2
H59' H 0.5542 0.4576 0.1728 0.109 Uiso 0.472(5) 1 calc R U P B 2
C60' C 0.6616(4) 0.5978(5) 0.1901(5) 0.090(4) Uani 0.472(5) 1 d G . P B 2
C61 C 0.6563(3) 0.3225(3) 0.0344(2) 0.0437(10) Uani 1 1 d . . . . .
H61A H 0.5950 0.2665 0.0065 0.052 Uiso 1 1 calc R U . . .
H61B H 0.7081 0.3053 0.0321 0.052 Uiso 1 1 calc R U . . .
C62 C 0.6746(3) 0.3984(3) -0.0110(2) 0.0440(10) Uani 1 1 d . . . . .
H62A H 0.6327 0.4258 0.0035 0.053 Uiso 1 1 calc R U . . .
H62B H 0.6554 0.3701 -0.0714 0.053 Uiso 1 1 calc R U . . .
C63 C 0.8129(4) 0.5243(3) 0.0962(3) 0.0764(18) Uani 1 1 d . . . . .
H63A H 0.8099 0.4785 0.1287 0.115 Uiso 1 1 calc R U . . .
H63B H 0.7727 0.5514 0.1148 0.115 Uiso 1 1 calc R U . . .
H63C H 0.8793 0.5740 0.1042 0.115 Uiso 1 1 calc R U . . .
C64 C 0.7796(3) 0.5463(3) -0.0442(3) 0.0587(13) Uani 1 1 d . . . . .
H64A H 0.8456 0.5969 -0.0363 0.088 Uiso 1 1 calc R U . . .
H64B H 0.7384 0.5721 -0.0256 0.088 Uiso 1 1 calc R U . . .
H64C H 0.7565 0.5151 -0.1032 0.088 Uiso 1 1 calc R U . . .
C65 C 0.8414(2) 0.4405(3) -0.0224(3) 0.0411(9) Uani 1 1 d . . . . .
H65A H 0.8438 0.3980 0.0119 0.062 Uiso 1 1 calc R U . . .
H65B H 0.9060 0.4928 -0.0169 0.062 Uiso 1 1 calc R U . . .
H65C H 0.8171 0.4067 -0.0807 0.062 Uiso 1 1 calc R U . . .
C66 C -0.0298(4) 0.2251(5) 0.3977(3) 0.0823(18) Uani 1 1 d . . . . .
H66A H -0.0125 0.2808 0.4409 0.124 Uiso 1 1 calc R U . . .
H66B H -0.0390 0.1728 0.4237 0.124 Uiso 1 1 calc R U . . .
H66C H -0.0895 0.2088 0.3607 0.124 Uiso 1 1 calc R U . . .
C67 C 0.0236(3) 0.1605(3) 0.2827(3) 0.0586(12) Uani 1 1 d . . . . .
H67A H -0.0373 0.1424 0.2467 0.088 Uiso 1 1 calc R U . . .
H67B H 0.0172 0.1090 0.3087 0.088 Uiso 1 1 calc R U . . .
H67C H 0.0743 0.1748 0.2495 0.088 Uiso 1 1 calc R U . . .
C68 C 0.1390(3) 0.2699(3) 0.4052(3) 0.0548(11) Uani 1 1 d . . . . .
H68A H 0.1913 0.2853 0.3738 0.082 Uiso 1 1 calc R U . . .
H68B H 0.1307 0.2170 0.4298 0.082 Uiso 1 1 calc R U . . .
H68C H 0.1545 0.3242 0.4495 0.082 Uiso 1 1 calc R U . . .
C69 C 0.0609(4) 0.3225(4) 0.3092(3) 0.0658(13) Uani 1 1 d . . . . .
H69A H 0.1121 0.3358 0.2766 0.099 Uiso 1 1 calc R U . . .
H69B H 0.0778 0.3782 0.3523 0.099 Uiso 1 1 calc R U . . .
H69C H 0.0007 0.3053 0.2724 0.099 Uiso 1 1 calc R U . . .
C70 C 0.3629(5) 0.7459(4) 0.3777(3) 0.094(2) Uani 1 1 d . . . . .
H70A H 0.3370 0.7075 0.4180 0.141 Uiso 1 1 calc R U . . .
H70B H 0.3445 0.7953 0.3829 0.141 Uiso 1 1 calc R U . . .
H70C H 0.4330 0.7742 0.3885 0.141 Uiso 1 1 calc R U . . .
C71 C 0.3248(4) 0.6874(4) 0.2938(3) 0.0727(15) Uani 1 1 d . . . . .
N1 N 0.46620(18) -0.04918(19) 0.18679(17) 0.0272(6) Uani 1 1 d . . . . .
N2 N 0.39190(18) 0.01801(18) 0.04604(16) 0.0257(6) Uani 1 1 d . . . . .
H2 H 0.4440 0.0721 0.0655 0.031 Uiso 1 1 calc R U . . .
N3 N 0.31022(18) 0.09865(19) 0.02154(18) 0.0303(6) Uani 1 1 d . . . . .
H3 H 0.3664 0.1495 0.0350 0.036 Uiso 1 1 calc R U . . .
N4 N 0.2980(2) 0.2484(2) 0.1143(2) 0.0427(8) Uani 1 1 d . . . . .
H4 H 0.3561 0.2608 0.1066 0.051 Uiso 1 1 calc R U . . .
N5 N 0.3753(2) 0.3478(2) 0.2413(2) 0.0520(9) Uani 1 1 d . . . . .
H5 H 0.4295 0.3539 0.2273 0.062 Uiso 1 1 calc R U . . .
N6 N 0.65924(19) 0.0816(2) 0.18112(18) 0.0324(7) Uani 1 1 d . . . . .
H6 H 0.6108 0.0864 0.1568 0.039 Uiso 1 1 calc R U . . .
N7 N 0.75479(18) 0.22687(19) 0.15894(16) 0.0270(6) Uani 1 1 d . . . . .
H7 H 0.7036 0.2231 0.1297 0.032 Uiso 1 1 calc R U . . .
N8 N 0.89655(19) 0.25690(18) 0.06144(16) 0.0270(6) Uani 1 1 d . . . . .
H8 H 0.8657 0.1984 0.0659 0.032 Uiso 1 1 calc R U . . .
N9 N 0.88102(18) 0.19476(18) -0.07581(16) 0.0248(6) Uani 1 1 d . . . . .
H9 H 0.8471 0.1415 -0.0615 0.030 Uiso 1 1 calc R U . . .
N10 N 0.4862(2) 0.1164(2) 0.29905(17) 0.0328(7) Uani 1 1 d . . . . .
H10 H 0.4851 0.1448 0.2584 0.039 Uiso 1 1 calc R U . . .
N11 N 0.6333(2) 0.2420(2) 0.35404(18) 0.0366(7) Uani 1 1 d . . . . .
H11 H 0.6264 0.2596 0.3074 0.044 Uiso 1 1 calc R U . . .
N12 N 0.7208(2) 0.4341(2) 0.37237(19) 0.0379(7) Uani 1 1 d . . . . .
H12A H 0.6612 0.3971 0.3463 0.045 Uiso 1 1 calc R U . . .
N13 N 0.7119(3) 0.5325(2) 0.2947(2) 0.0503(9) Uani 1 1 d . . . . .
H13A H 0.6546 0.4850 0.2732 0.060 Uiso 1 1 calc R U . . .
N14 N 0.7770(2) 0.4768(2) 0.00559(18) 0.0360(7) Uani 1 1 d . . . . .
N15 N 0.0488(2) 0.2446(3) 0.3485(2) 0.0481(9) Uani 1 1 d . . . . .
N16 N 0.2953(5) 0.6420(4) 0.2277(3) 0.1025(18) Uani 1 1 d . . . . .
O1 O 0.23249(15) -0.06067(15) -0.00471(14) 0.0276(5) Uani 1 1 d . . . . .
O2 O 0.2141(2) 0.2872(2) 0.2030(2) 0.0712(10) Uani 1 1 d . . . . .
O3 O 0.82206(16) 0.14464(18) 0.20972(16) 0.0394(6) Uani 1 1 d . . . . .
O4 O 0.98135(17) 0.35076(16) -0.02172(14) 0.0358(6) Uani 1 1 d . . . . .
O5 O 0.5592(2) 0.13226(19) 0.42954(15) 0.0450(7) Uani 1 1 d . . . . .
O6 O 0.8413(2) 0.5868(2) 0.4004(2) 0.0716(10) Uani 1 1 d . . . . .
O7 O 0.55727(16) 0.19397(17) 0.15601(15) 0.0354(6) Uani 1 1 d . . . . .
O8 O 0.56373(17) 0.34014(18) 0.23546(15) 0.0397(6) Uani 1 1 d . . . . .
O9 O 0.47274(16) 0.26841(17) 0.08844(15) 0.0387(6) Uani 1 1 d . . . . .
O10 O 0.65157(17) 0.34976(18) 0.11953(15) 0.0435(7) Uani 1 1 d . . . . .
P1 P 0.55398(6) 0.28366(7) 0.15170(6) 0.0320(2) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C11 C20 1.3900 . ?
C11 C12 1.3900 . ?
C11 N5 1.411(4) . ?
C20 C15 1.3900 . ?
C20 C19 1.450(6) . ?
C15 C16 1.349(7) . ?
C15 C14 1.3900 . ?
C14 C13 1.3900 . ?
C14 H14 0.9500 . ?
C13 C12 1.3900 . ?
C13 H13 0.9500 . ?
C12 H12 0.9500 . ?
C1 N1 1.467(4) . ?
C1 C2 1.506(5) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 N2 1.456(4) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 O1 1.241(4) . ?
C3 N2 1.346(4) . ?
C3 N3 1.362(4) . ?
C4 C5 1.394(5) . ?
C4 C9 1.404(5) . ?
C4 N3 1.419(4) . ?
C5 C6 1.385(5) . ?
C5 H8' 0.9500 . ?
C6 C7 1.375(7) . ?
C6 H7' 0.9500 . ?
C7 C8 1.375(7) . ?
C7 H6' 0.9500 . ?
C8 C9 1.396(5) . ?
C8 H5' 0.9500 . ?
C9 N4 1.417(5) . ?
C10 O2 1.231(5) . ?
C10 N4 1.354(5) . ?
C10 N5 1.369(6) . ?
C16 C17 1.367(9) . ?
C16 H16 0.9500 . ?
C17 C18 1.428(8) . ?
C17 H17 0.9500 . ?
C18 C19 1.328(7) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C21 N1 1.471(4) . ?
C21 C22 1.526(5) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 N6 1.446(5) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 O3 1.230(4) . ?
C23 N6 1.358(4) . ?
C23 N7 1.372(4) . ?
C24 C25 1.386(5) . ?
C24 C29 1.402(4) . ?
C24 N7 1.424(4) . ?
C25 C26 1.380(5) . ?
C25 H25 0.9500 . ?
C26 C27 1.376(5) . ?
C26 H26 0.9500 . ?
C27 C28 1.381(5) . ?
C27 H27 0.9500 . ?
C28 C29 1.395(4) . ?
C28 H28 0.9500 . ?
C29 N8 1.400(4) . ?
C30 O4 1.220(4) . ?
C30 N9 1.366(4) . ?
C30 N8 1.379(4) . ?
C31 C32 1.366(5) . ?
C31 N9 1.410(4) . ?
C31 C40 1.432(5) . ?
C32 C33 1.400(6) . ?
C32 H32 0.9500 . ?
C33 C34 1.367(6) . ?
C33 H33 0.9500 . ?
C34 C35 1.419(6) . ?
C34 H34 0.9500 . ?
C35 C40 1.410(5) . ?
C35 C36 1.422(5) . ?
C36 C37 1.349(6) . ?
C36 H36 0.9500 . ?
C37 C38 1.401(5) . ?
C37 H37 0.9500 . ?
C38 C39 1.365(5) . ?
C38 H38 0.9500 . ?
C39 C40 1.419(5) . ?
C39 H39 0.9500 . ?
C41 N1 1.470(4) . ?
C41 C42 1.517(5) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 N10 1.444(5) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 O5 1.223(4) . ?
C43 N10 1.353(5) . ?
C43 N11 1.384(5) . ?
C44 C45 1.375(6) . ?
C44 C49 1.409(6) . ?
C44 N11 1.413(5) . ?
C45 C46 1.406(7) . ?
C45 H45 0.9500 . ?
C46 C47 1.368(8) . ?
C46 H46 0.9500 . ?
C47 C48 1.356(8) . ?
C47 H47 0.9500 . ?
C48 C49 1.409(6) . ?
C48 H48 0.9500 . ?
C49 N12 1.389(5) . ?
C50 O6 1.227(5) . ?
C50 N12 1.371(5) . ?
C50 N13 1.373(6) . ?
C51 C60 1.346(9) . ?
C51 C52 1.381(8) . ?
C51 N13 1.402(6) . ?
C51 C60' 1.553(8) . ?
C52 C53 1.409(8) . ?
C52 H52 0.9500 . ?
C53 C54 1.331(11) . ?
C53 H53 0.9500 . ?
C54 C55 1.353(9) . ?
C54 C55' 1.837(16) . ?
C54 H54 0.9500 . ?
C55 C56 1.3900 . ?
C55 C60 1.384(10) . ?
C56 C57 1.3900 . ?
C56 H56 0.9500 . ?
C57 C58 1.3900 . ?
C57 H57 0.9500 . ?
C58 C59 1.3900 . ?
C58 H58 0.9500 . ?
C59 C60 1.395(9) . ?
C59 H59 0.9500 . ?
C55' C56' 1.401(18) . ?
C55' C60' 1.574(12) . ?
C57' C56' 1.37(2) . ?
C57' C58' 1.392(14) . ?
C57' C58' 1.66(2) 2_665 ?
C57' C57' 1.90(3) 2_665 ?
C56' H56' 0.9500 . ?
C58' C59' 1.4403 . ?
C58' C57' 1.66(2) 2_665 ?
C59' C60' 1.4670 . ?
C59' H59' 0.9500 . ?
C61 O10 1.432(4) . ?
C61 C62 1.489(6) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C62 N14 1.514(5) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C63 N14 1.504(5) . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 N14 1.500(5) . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 N14 1.480(5) . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 N15 1.498(6) . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 N15 1.487(6) . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C68 N15 1.486(5) . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 N15 1.472(6) . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 C71 1.456(7) . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C71 N16 1.145(6) . ?
N2 H2 0.8800 . ?
N3 H3 0.8800 . ?
N4 H4 0.8800 . ?
N5 H5 0.8800 . ?
N6 H6 0.8800 . ?
N7 H7 0.8800 . ?
N8 H8 0.8800 . ?
N9 H9 0.8800 . ?
N10 H10 0.8800 . ?
N11 H11 0.8800 . ?
N12 H12A 0.8800 . ?
N13 H13A 0.8800 . ?
O7 P1 1.516(3) . ?
O8 P1 1.498(3) . ?
O9 P1 1.486(3) . ?
O10 P1 1.637(2) . ?

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
C20 C11 C12 120.0 . . ?
C20 C11 N5 121.0(3) . . ?
C12 C11 N5 118.9(3) . . ?
C15 C20 C11 120.0 . . ?
C15 C20 C19 117.7(3) . . ?
C11 C20 C19 122.3(3) . . ?
C16 C15 C20 120.5(3) . . ?
C16 C15 C14 119.4(3) . . ?
C20 C15 C14 120.0 . . ?
C13 C14 C15 120.0 . . ?
C13 C14 H14 120.0 . . ?
C15 C14 H14 120.0 . . ?
C14 C13 C12 120.0 . . ?
C14 C13 H13 120.0 . . ?
C12 C13 H13 120.0 . . ?
C13 C12 C11 120.0 . . ?
C13 C12 H12 120.0 . . ?
C11 C12 H12 120.0 . . ?
N1 C1 C2 111.6(3) . . ?
N1 C1 H1A 109.3 . . ?
C2 C1 H1A 109.3 . . ?
N1 C1 H1B 109.3 . . ?
C2 C1 H1B 109.3 . . ?
H1A C1 H1B 108.0 . . ?
N2 C2 C1 113.4(3) . . ?
N2 C2 H2A 108.9 . . ?
C1 C2 H2A 108.9 . . ?
N2 C2 H2B 108.9 . . ?
C1 C2 H2B 108.9 . . ?
H2A C2 H2B 107.7 . . ?
O1 C3 N2 121.7(3) . . ?
O1 C3 N3 122.2(3) . . ?
N2 C3 N3 116.1(3) . . ?
C5 C4 C9 119.8(3) . . ?
C5 C4 N3 120.7(3) . . ?
C9 C4 N3 119.5(3) . . ?
C6 C5 C4 120.1(4) . . ?
C6 C5 H8' 119.9 . . ?
C4 C5 H8' 119.9 . . ?
C7 C6 C5 120.0(4) . . ?
C7 C6 H7' 120.0 . . ?
C5 C6 H7' 120.0 . . ?
C8 C7 C6 120.7(4) . . ?
C8 C7 H6' 119.7 . . ?
C6 C7 H6' 119.7 . . ?
C7 C8 C9 120.7(4) . . ?
C7 C8 H5' 119.7 . . ?
C9 C8 H5' 119.7 . . ?
C8 C9 C4 118.7(4) . . ?
C8 C9 N4 122.1(4) . . ?
C4 C9 N4 119.2(3) . . ?
O2 C10 N4 124.0(4) . . ?
O2 C10 N5 121.8(4) . . ?
N4 C10 N5 114.2(3) . . ?
C15 C16 C17 122.4(5) . . ?
C15 C16 H16 118.8 . . ?
C17 C16 H16 118.8 . . ?
C16 C17 C18 118.4(6) . . ?
C16 C17 H17 120.8 . . ?
C18 C17 H17 120.8 . . ?
C19 C18 C17 120.5(6) . . ?
C19 C18 H18 119.8 . . ?
C17 C18 H18 119.8 . . ?
C18 C19 C20 120.4(4) . . ?
C18 C19 H19 119.8 . . ?
C20 C19 H19 119.8 . . ?
N1 C21 C22 111.7(3) . . ?
N1 C21 H21A 109.3 . . ?
C22 C21 H21A 109.3 . . ?
N1 C21 H21B 109.3 . . ?
C22 C21 H21B 109.3 . . ?
H21A C21 H21B 107.9 . . ?
N6 C22 C21 109.8(3) . . ?
N6 C22 H22A 109.7 . . ?
C21 C22 H22A 109.7 . . ?
N6 C22 H22B 109.7 . . ?
C21 C22 H22B 109.7 . . ?
H22A C22 H22B 108.2 . . ?
O3 C23 N6 123.5(3) . . ?
O3 C23 N7 122.5(3) . . ?
N6 C23 N7 113.9(3) . . ?
C25 C24 C29 119.1(3) . . ?
C25 C24 N7 120.2(3) . . ?
C29 C24 N7 120.7(3) . . ?
C26 C25 C24 121.8(3) . . ?
C26 C25 H25 119.1 . . ?
C24 C25 H25 119.1 . . ?
C27 C26 C25 119.2(3) . . ?
C27 C26 H26 120.4 . . ?
C25 C26 H26 120.4 . . ?
C26 C27 C28 120.0(3) . . ?
C26 C27 H27 120.0 . . ?
C28 C27 H27 120.0 . . ?
C27 C28 C29 121.3(3) . . ?
C27 C28 H28 119.3 . . ?
C29 C28 H28 119.3 . . ?
C28 C29 N8 122.7(3) . . ?
C28 C29 C24 118.4(3) . . ?
N8 C29 C24 118.9(3) . . ?
O4 C30 N9 124.4(3) . . ?
O4 C30 N8 122.9(3) . . ?
N9 C30 N8 112.7(3) . . ?
C32 C31 N9 122.5(3) . . ?
C32 C31 C40 120.2(3) . . ?
N9 C31 C40 117.2(3) . . ?
C31 C32 C33 120.3(4) . . ?
C31 C32 H32 119.8 . . ?
C33 C32 H32 119.8 . . ?
C34 C33 C32 121.3(4) . . ?
C34 C33 H33 119.4 . . ?
C32 C33 H33 119.4 . . ?
C33 C34 C35 119.9(4) . . ?
C33 C34 H34 120.1 . . ?
C35 C34 H34 120.1 . . ?
C40 C35 C34 119.4(3) . . ?
C40 C35 C36 119.6(3) . . ?
C34 C35 C36 120.9(4) . . ?
C37 C36 C35 120.9(4) . . ?
C37 C36 H36 119.5 . . ?
C35 C36 H36 119.5 . . ?
C36 C37 C38 119.7(3) . . ?
C36 C37 H37 120.1 . . ?
C38 C37 H37 120.1 . . ?
C39 C38 C37 121.2(3) . . ?
C39 C38 H38 119.4 . . ?
C37 C38 H38 119.4 . . ?
C38 C39 C40 120.6(3) . . ?
C38 C39 H39 119.7 . . ?
C40 C39 H39 119.7 . . ?
C35 C40 C39 117.9(3) . . ?
C35 C40 C31 118.9(3) . . ?
C39 C40 C31 123.2(3) . . ?
N1 C41 C42 110.7(3) . . ?
N1 C41 H41A 109.5 . . ?
C42 C41 H41A 109.5 . . ?
N1 C41 H41B 109.5 . . ?
C42 C41 H41B 109.5 . . ?
H41A C41 H41B 108.1 . . ?
N10 C42 C41 112.0(3) . . ?
N10 C42 H42A 109.2 . . ?
C41 C42 H42A 109.2 . . ?
N10 C42 H42B 109.2 . . ?
C41 C42 H42B 109.2 . . ?
H42A C42 H42B 107.9 . . ?
O5 C43 N10 124.0(3) . . ?
O5 C43 N11 123.2(3) . . ?
N10 C43 N11 112.8(3) . . ?
C45 C44 C49 120.2(4) . . ?
C45 C44 N11 120.6(4) . . ?
C49 C44 N11 119.1(3) . . ?
C44 C45 C46 119.8(5) . . ?
C44 C45 H45 120.1 . . ?
C46 C45 H45 120.1 . . ?
C47 C46 C45 119.8(5) . . ?
C47 C46 H46 120.1 . . ?
C45 C46 H46 120.1 . . ?
C48 C47 C46 121.2(5) . . ?
C48 C47 H47 119.4 . . ?
C46 C47 H47 119.4 . . ?
C47 C48 C49 120.7(5) . . ?
C47 C48 H48 119.7 . . ?
C49 C48 H48 119.7 . . ?
N12 C49 C48 122.9(4) . . ?
N12 C49 C44 118.8(3) . . ?
C48 C49 C44 118.3(4) . . ?
O6 C50 N12 124.7(5) . . ?
O6 C50 N13 124.1(4) . . ?
N12 C50 N13 111.3(4) . . ?
C60 C51 C52 116.7(5) . . ?
C60 C51 N13 120.4(5) . . ?
C52 C51 N13 122.4(6) . . ?
C52 C51 C60' 124.7(5) . . ?
N13 C51 C60' 110.8(5) . . ?
C51 C52 C53 120.9(7) . . ?
C51 C52 H52 119.5 . . ?
C53 C52 H52 119.5 . . ?
C54 C53 C52 119.5(8) . . ?
C54 C53 H53 120.3 . . ?
C52 C53 H53 120.3 . . ?
C53 C54 C55 118.6(7) . . ?
C53 C54 C55' 123.7(7) . . ?
C53 C54 H54 120.7 . . ?
C55 C54 H54 120.7 . . ?
C54 C55 C56 118.5(6) . . ?
C54 C55 C60 121.4(7) . . ?
C56 C55 C60 120.1(4) . . ?
C55 C56 C57 120.0 . . ?
C55 C56 H56 120.0 . . ?
C57 C56 H56 120.0 . . ?
C58 C57 C56 120.0 . . ?
C58 C57 H57 120.0 . . ?
C56 C57 H57 120.0 . . ?
C59 C58 C57 120.0 . . ?
C59 C58 H58 120.0 . . ?
C57 C58 H58 120.0 . . ?
C58 C59 C60 119.8(4) . . ?
C58 C59 H59 120.1 . . ?
C60 C59 H59 120.1 . . ?
C51 C60 C59 119.3(6) . . ?
C51 C60 C55 120.5(6) . . ?
C59 C60 C55 120.1(6) . . ?
C56' C55' C60' 123.2(11) . . ?
C56' C55' C54 135.8(10) . . ?
C60' C55' C54 100.0(8) . . ?
C56' C57' C58' 106.9(13) . . ?
C56' C57' C58' 141.9(14) . 2_665 ?
C58' C57' C58' 103.6(12) . 2_665 ?
C56' C57' C57' 154.3(12) . 2_665 ?
C58' C57' C57' 58.2(7) . 2_665 ?
C58' C57' C57' 45.3(11) 2_665 2_665 ?
C57' C56' C55' 128.0(11) . . ?
C57' C56' H56' 116.0 . . ?
C55' C56' H56' 116.0 . . ?
C57' C58' C59' 132.7(9) . . ?
C57' C58' C57' 76.4(11) . 2_665 ?
C59' C58' C57' 138.3(8) . 2_665 ?
C58' C59' C60' 119.9 . . ?
C58' C59' H59' 120.1 . . ?
C60' C59' H59' 120.1 . . ?
C59' C60' C51 127.8(5) . . ?
C59' C60' C55' 106.7(6) . . ?
C51 C60' C55' 120.8(7) . . ?
O10 C61 C62 112.1(3) . . ?
O10 C61 H61A 109.2 . . ?
C62 C61 H61A 109.2 . . ?
O10 C61 H61B 109.2 . . ?
C62 C61 H61B 109.2 . . ?
H61A C61 H61B 107.9 . . ?
C61 C62 N14 116.0(3) . . ?
C61 C62 H62A 108.3 . . ?
N14 C62 H62A 108.3 . . ?
C61 C62 H62B 108.3 . . ?
N14 C62 H62B 108.3 . . ?
H62A C62 H62B 107.4 . . ?
N14 C63 H63A 109.5 . . ?
N14 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
N14 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
N14 C64 H64A 109.5 . . ?
N14 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
N14 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
N14 C65 H65A 109.5 . . ?
N14 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
N14 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
N15 C66 H66A 109.5 . . ?
N15 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
N15 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
N15 C67 H67A 109.5 . . ?
N15 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
N15 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
N15 C68 H68A 109.5 . . ?
N15 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
N15 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
N15 C69 H69A 109.5 . . ?
N15 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
N15 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C71 C70 H70A 109.5 . . ?
C71 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
C71 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
N16 C71 C70 179.4(8) . . ?
C1 N1 C41 111.4(3) . . ?
C1 N1 C21 111.2(3) . . ?
C41 N1 C21 113.0(3) . . ?
C3 N2 C2 119.2(3) . . ?
C3 N2 H2 120.4 . . ?
C2 N2 H2 120.4 . . ?
C3 N3 C4 123.5(3) . . ?
C3 N3 H3 118.3 . . ?
C4 N3 H3 118.3 . . ?
C10 N4 C9 125.4(3) . . ?
C10 N4 H4 117.3 . . ?
C9 N4 H4 117.3 . . ?
C10 N5 C11 119.1(3) . . ?
C10 N5 H5 120.5 . . ?
C11 N5 H5 120.5 . . ?
C23 N6 C22 121.6(3) . . ?
C23 N6 H6 119.2 . . ?
C22 N6 H6 119.2 . . ?
C23 N7 C24 119.8(3) . . ?
C23 N7 H7 120.1 . . ?
C24 N7 H7 120.1 . . ?
C30 N8 C29 124.3(3) . . ?
C30 N8 H8 117.8 . . ?
C29 N8 H8 117.8 . . ?
C30 N9 C31 126.6(3) . . ?
C30 N9 H9 116.7 . . ?
C31 N9 H9 116.7 . . ?
C43 N10 C42 120.1(3) . . ?
C43 N10 H10 120.0 . . ?
C42 N10 H10 120.0 . . ?
C43 N11 C44 124.1(3) . . ?
C43 N11 H11 117.9 . . ?
C44 N11 H11 117.9 . . ?
C50 N12 C49 125.8(3) . . ?
C50 N12 H12A 117.1 . . ?
C49 N12 H12A 117.1 . . ?
C50 N13 C51 125.3(4) . . ?
C50 N13 H13A 117.3 . . ?
C51 N13 H13A 117.3 . . ?
C65 N14 C64 108.4(3) . . ?
C65 N14 C63 108.7(3) . . ?
C64 N14 C63 109.7(4) . . ?
C65 N14 C62 110.3(3) . . ?
C64 N14 C62 107.5(3) . . ?
C63 N14 C62 112.2(3) . . ?
C69 N15 C68 110.2(4) . . ?
C69 N15 C67 109.2(4) . . ?
C68 N15 C67 109.5(3) . . ?
C69 N15 C66 108.8(4) . . ?
C68 N15 C66 109.1(4) . . ?
C67 N15 C66 110.1(4) . . ?
C61 O10 P1 117.1(2) . . ?
O9 P1 O8 114.80(15) . . ?
O9 P1 O7 112.54(15) . . ?
O8 P1 O7 112.97(15) . . ?
O9 P1 O10 105.85(14) . . ?
O8 P1 O10 103.50(14) . . ?
O7 P1 O10 106.05(14) . . ?

_refine_diff_density_max         1.435
_refine_diff_density_min         -0.708
_refine_diff_density_rms         0.068

####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 1859610'
_audit_update_record             
;
2018-08-01 deposited with the CCDC.
2019-01-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C142 H201 N36 O33 P2'
_chemical_formula_weight         3002.32

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 '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                   22.7938(8)
_cell_length_b                   18.9289(4)
_cell_length_c                   23.1163(8)
_cell_angle_alpha                90
_cell_angle_beta                 119.257(5)
_cell_angle_gamma                90
_cell_volume                     8701.5(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    153(2)
_cell_measurement_reflns_used    9823
_cell_measurement_theta_min      2.17
_cell_measurement_theta_max      25.05

_exptl_crystal_description       block
_exptl_crystal_colour            YELLOW
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.146
_exptl_crystal_F_000             3198
_exptl_transmission_factor_min   0.3060
_exptl_transmission_factor_max   0.7452
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.225
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    0.849
_shelx_estimated_absorpt_T_min   0.816
_shelx_estimated_absorpt_T_max   0.849
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_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 0.500 0.000 0.500 577 117 ' '
2 1.000 0.500 0.000 576 117 ' '
_platon_squeeze_details          
;
;
_diffrn_ambient_temperature      153(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX II area detector'
_diffrn_measurement_method       'ω scan'
_diffrn_detector_area_resol_mean 'fine-focus sealed tube'
_diffrn_reflns_number            62489
_diffrn_reflns_av_unetI/netI     0.0467
_diffrn_reflns_av_R_equivalents  0.0401
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         2.231
_diffrn_reflns_theta_max         66.500
_diffrn_reflns_theta_full        66.500
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             15239
_reflns_number_gt                11452
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0200P)²+10.9519P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         15239
_refine_ls_number_parameters     975
_refine_ls_number_restraints     17
_refine_ls_R_factor_all          0.1211
_refine_ls_R_factor_gt           0.1074
_refine_ls_wR_factor_ref         0.2201
_refine_ls_wR_factor_gt          0.2146
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_restrained_S_all      1.048
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.9157(3) 0.4160(3) 0.7665(3) 0.1065(14) Uani 1 1 d . . . . .
H1A H 0.9486 0.4087 0.8139 0.128 Uiso 1 1 calc R U . . .
H1B H 0.8935 0.4622 0.7622 0.128 Uiso 1 1 calc R U . . .
C2 C 0.9524(3) 0.4176(3) 0.7266(3) 0.1075(15) Uani 1 1 d . . . . .
H2A H 0.9898 0.4520 0.7470 0.129 Uiso 1 1 calc R U . . .
H2B H 0.9721 0.3704 0.7287 0.129 Uiso 1 1 calc R U . . .
C3 C 0.8914(3) 0.5048(3) 0.6396(3) 0.1037(15) Uani 1 1 d . . . . .
C4 C 0.8235(3) 0.5808(3) 0.5435(3) 0.1095(16) Uani 1 1 d . . . . .
C5 C 0.8733(3) 0.6296(3) 0.5531(3) 0.1141(17) Uani 1 1 d . . . . .
H5 H 0.9194 0.6184 0.5812 0.137 Uiso 1 1 calc R U . . .
C6 C 0.8557(4) 0.6937(3) 0.5219(4) 0.141(2) Uani 1 1 d . . . . .
H6 H 0.8893 0.7272 0.5281 0.170 Uiso 1 1 calc R U . . .
C7 C 0.7903(5) 0.7089(3) 0.4822(4) 0.160(3) Uani 1 1 d . . . . .
H7A H 0.7790 0.7540 0.4616 0.192 Uiso 1 1 calc R U . . .
C8 C 0.7384(4) 0.6622(3) 0.4698(4) 0.159(3) Uani 1 1 d . . . . .
H8A H 0.6927 0.6745 0.4410 0.191 Uiso 1 1 calc R U . . .
C9 C 0.7565(3) 0.5959(3) 0.5017(4) 0.1272(19) Uani 1 1 d . . . . .
C10 C 0.6385(4) 0.5487(3) 0.4564(5) 0.164(3) Uani 1 1 d . . . . .
C11 C 0.5431(3) 0.4654(3) 0.4250(4) 0.148(2) Uani 1 1 d . . . . .
C12 C 0.4942(4) 0.5126(3) 0.4164(7) 0.294(8) Uani 1 1 d . . . . .
H12A H 0.5039 0.5617 0.4212 0.353 Uiso 1 1 calc R U . . .
C13 C 0.4310(4) 0.4897(4) 0.4008(7) 0.279(7) Uani 1 1 d . . . . .
H13 H 0.3991 0.5223 0.4001 0.335 Uiso 1 1 calc R U . . .
C14 C 0.4144(3) 0.4225(3) 0.3866(4) 0.140(2) Uani 1 1 d . . . . .
C15 C 0.4611(3) 0.3746(3) 0.3915(3) 0.1035(14) Uani 1 1 d . . . . .
H15 H 0.4492 0.3263 0.3816 0.124 Uiso 1 1 calc R U . . .
C16 C 0.5253(2) 0.3964(2) 0.4107(2) 0.0964(13) Uani 1 1 d . . . . .
H16 H 0.5579 0.3629 0.4141 0.116 Uiso 1 1 calc R U . . .
C17 C 0.8102(3) 0.3777(3) 0.7569(3) 0.1053(14) Uani 1 1 d . . . . .
H17A H 0.8292 0.4005 0.8009 0.126 Uiso 1 1 calc R U . . .
H17B H 0.7869 0.3340 0.7580 0.126 Uiso 1 1 calc R U . . .
C18 C 0.7600(3) 0.4268(2) 0.7053(2) 0.0987(9) Uani 1 1 d . . . . .
H18A H 0.7282 0.4436 0.7199 0.118 Uiso 1 1 calc R U . . .
H18B H 0.7839 0.4686 0.7012 0.118 Uiso 1 1 calc R U . . .
C19 C 0.6689(2) 0.3513(2) 0.6260(3) 0.0893(12) Uani 1 1 d . . . . .
C20 C 0.5799(2) 0.2825(2) 0.5341(2) 0.0882(12) Uani 1 1 d . . . . .
C21 C 0.5260(2) 0.3007(3) 0.5446(3) 0.0989(14) Uani 1 1 d . . . . .
H21 H 0.5303 0.3395 0.5725 0.119 Uiso 1 1 calc R U . . .
C22 C 0.4667(3) 0.2624(3) 0.5144(3) 0.1055(15) Uani 1 1 d . . . . .
H22 H 0.4302 0.2753 0.5211 0.127 Uiso 1 1 calc R U . . .
C23 C 0.4608(2) 0.2064(3) 0.4752(3) 0.1027(14) Uani 1 1 d . . . . .
H23 H 0.4204 0.1796 0.4559 0.123 Uiso 1 1 calc R U . . .
C24 C 0.5124(2) 0.1871(2) 0.4627(2) 0.0910(12) Uani 1 1 d . . . . .
H24 H 0.5071 0.1482 0.4346 0.109 Uiso 1 1 calc R U . . .
C25 C 0.5722(2) 0.2259(2) 0.4922(2) 0.0841(11) Uani 1 1 d . . . . .
C26 C 0.6257(2) 0.1677(2) 0.4331(3) 0.0852(11) Uani 1 1 d . . . . .
C27 C 0.7080(2) 0.1206(2) 0.4021(2) 0.0883(12) Uani 1 1 d . . . . .
C28 C 0.6634(2) 0.0798(3) 0.3476(3) 0.1030(14) Uani 1 1 d . . . . .
H28 H 0.6166 0.0798 0.3335 0.124 Uiso 1 1 calc R U . . .
C29 C 0.6885(3) 0.0393(3) 0.3147(3) 0.1127(16) Uani 1 1 d . . . . .
H29 H 0.6590 0.0114 0.2776 0.135 Uiso 1 1 calc R U . . .
C30 C 0.7551(3) 0.0397(3) 0.3353(3) 0.1089(15) Uani 1 1 d . . . . .
C31 C 0.7992(3) 0.0797(3) 0.3866(3) 0.1204(18) Uani 1 1 d . . . . .
H31 H 0.8458 0.0790 0.3999 0.144 Uiso 1 1 calc R U . . .
C32 C 0.7752(2) 0.1213(3) 0.4191(3) 0.1116(16) Uani 1 1 d . . . . .
H32 H 0.8054 0.1512 0.4541 0.134 Uiso 1 1 calc R U . . .
C33 C 0.8955(3) 0.2909(3) 0.7737(3) 0.1055(14) Uani 1 1 d . . . . .
H33A H 0.9004 0.2875 0.8186 0.127 Uiso 1 1 calc R U . . .
H33B H 0.9411 0.2887 0.7785 0.127 Uiso 1 1 calc R U . . .
C34 C 0.8544(3) 0.2286(3) 0.7324(3) 0.1047(14) Uani 1 1 d . . . . .
H34A H 0.8746 0.1843 0.7568 0.126 Uiso 1 1 calc R U . . .
H34B H 0.8082 0.2321 0.7258 0.126 Uiso 1 1 calc R U . . .
C35 C 0.9006(3) 0.1944(2) 0.6616(3) 0.1006(14) Uani 1 1 d . . . . .
C36 C 0.9324(2) 0.1619(3) 0.5773(3) 0.1054(15) Uani 1 1 d . . . . .
C37 C 0.9502(3) 0.0921(3) 0.5939(3) 0.1207(18) Uani 1 1 d . . . . .
H37 H 0.9337 0.0672 0.6187 0.145 Uiso 1 1 calc R U . . .
C38 C 0.9922(3) 0.0574(4) 0.5749(4) 0.140(2) Uani 1 1 d . . . . .
H38 H 1.0047 0.0096 0.5873 0.168 Uiso 1 1 calc R U . . .
C39 C 1.0148(4) 0.0920(4) 0.5389(4) 0.146(3) Uani 1 1 d . . . . .
H39 H 1.0438 0.0685 0.5264 0.175 Uiso 1 1 calc R U . . .
C40 C 0.9966(3) 0.1616(4) 0.5197(3) 0.138(2) Uani 1 1 d . . . . .
H40 H 1.0123 0.1851 0.4935 0.165 Uiso 1 1 calc R U . . .
C41 C 0.9548(3) 0.1973(3) 0.5391(3) 0.1055(15) Uani 1 1 d . . . . .
C42 C 0.9486(3) 0.3119(3) 0.4844(3) 0.1186(18) Uani 1 1 d . . . . .
C43 C 0.9221(2) 0.4368(3) 0.4445(3) 0.1069(16) Uani 1 1 d . . . . .
C44 C 0.9473(3) 0.4386(4) 0.4013(3) 0.148(2) Uani 1 1 d . . . . .
H44 H 0.9637 0.3966 0.3916 0.177 Uiso 1 1 calc R U . . .
C45 C 0.9488(3) 0.5011(6) 0.3723(3) 0.152(3) Uani 1 1 d . . . . .
H45 H 0.9677 0.5023 0.3437 0.182 Uiso 1 1 calc R U . . .
C46 C 0.9238(4) 0.5611(4) 0.3834(3) 0.130(2) Uani 1 1 d . . . . .
C47 C 0.8989(4) 0.5602(3) 0.4257(4) 0.159(3) Uani 1 1 d . . . . .
H47 H 0.8827 0.6024 0.4352 0.191 Uiso 1 1 calc R U . . .
C48 C 0.8972(4) 0.4980(3) 0.4547(4) 0.144(3) Uani 1 1 d . . . . .
H48 H 0.8780 0.4974 0.4831 0.173 Uiso 1 1 calc R U . . .
C49 C 0.2330(3) 0.1248(3) 0.8837(3) 0.1168(17) Uani 1 1 d . . . . .
H49A H 0.2077 0.0842 0.8874 0.140 Uiso 1 1 calc R U . . .
H49B H 0.2791 0.1087 0.8964 0.140 Uiso 1 1 calc R U . . .
C50 C 0.1985(3) 0.1520(4) 0.8127(3) 0.132(2) Uani 1 1 d . . . . .
H50A H 0.2172 0.1991 0.8124 0.159 Uiso 1 1 calc R U . . .
H50B H 0.2100 0.1200 0.7858 0.159 Uiso 1 1 calc R U . . .
C51 C 0.1020(3) 0.1769(4) 0.7102(3) 0.145(2) Uani 1 1 d . . . . .
H51A H 0.1273 0.2179 0.7085 0.218 Uiso 1 1 calc R U . . .
H51B H 0.0539 0.1884 0.6880 0.218 Uiso 1 1 calc R U . . .
H51C H 0.1094 0.1368 0.6876 0.218 Uiso 1 1 calc R U . . .
C52 C 0.0922(3) 0.0908(3) 0.7824(3) 0.133(2) Uani 1 1 d . . . . .
H52A H 0.0433 0.0957 0.7555 0.199 Uiso 1 1 calc R U . . .
H52B H 0.1041 0.0799 0.8283 0.199 Uiso 1 1 calc R U . . .
H52C H 0.1076 0.0524 0.7646 0.199 Uiso 1 1 calc R U . . .
C53 C 0.1040(3) 0.2163(3) 0.8116(3) 0.137(2) Uani 1 1 d . . . . .
H53A H 0.1225 0.2614 0.8072 0.206 Uiso 1 1 calc R U . . .
H53B H 0.1210 0.2058 0.8586 0.206 Uiso 1 1 calc R U . . .
H53C H 0.0548 0.2192 0.7889 0.206 Uiso 1 1 calc R U . . .
C54 C 0.5087(5) 0.1945(4) 0.7490(5) 0.178(3) Uani 1 1 d . . . . .
H54A H 0.5234 0.1448 0.7601 0.214 Uiso 1 1 calc R U . . .
H54B H 0.5039 0.2141 0.7862 0.214 Uiso 1 1 calc R U . . .
C55 C 0.4410(5) 0.1949(5) 0.6881(6) 0.222(5) Uani 1 1 d . . . . .
H55A H 0.4448 0.1788 0.6494 0.267 Uiso 1 1 calc R U . . .
H55B H 0.4222 0.2434 0.6792 0.267 Uiso 1 1 calc R U . . .
C56 C 0.3929(7) 0.1433(7) 0.7002(9) 0.367(11) Uani 1 1 d . . . . .
H56A H 0.4080 0.0939 0.7022 0.440 Uiso 1 1 calc R U . . .
H56B H 0.3952 0.1548 0.7430 0.440 Uiso 1 1 calc R U . . .
C57 C 0.3241(7) 0.1509(7) 0.6467(10) 0.377(12) Uani 1 1 d . . . . .
H57A H 0.3148 0.2008 0.6342 0.566 Uiso 1 1 calc R U . . .
H57B H 0.2931 0.1336 0.6614 0.566 Uiso 1 1 calc R U . . .
H57C H 0.3182 0.1233 0.6083 0.566 Uiso 1 1 calc R U . . .
C58 C 0.5777(3) 0.2007(3) 0.6940(3) 0.1221(17) Uani 1 1 d . . . . .
H58A H 0.5368 0.2062 0.6503 0.146 Uiso 1 1 calc R U . . .
H58B H 0.6141 0.2274 0.6920 0.146 Uiso 1 1 calc R U . . .
C59 C 0.5960(5) 0.1276(4) 0.7018(4) 0.191(4) Uani 1 1 d . . . . .
H59A H 0.5559 0.0980 0.6901 0.229 Uiso 1 1 calc R U . . .
H59B H 0.6297 0.1179 0.7485 0.229 Uiso 1 1 calc R U . . .
C60 C 0.6262(6) 0.1086(4) 0.6551(4) 0.180(3) Uani 1 1 d . . . . .
H60A H 0.6315 0.0566 0.6577 0.216 Uiso 1 1 calc R U . . .
H60B H 0.5898 0.1189 0.6095 0.216 Uiso 1 1 calc R U . . .
C61 C 0.6854(4) 0.1349(4) 0.6578(5) 0.188(4) Uani 1 1 d . . . . .
H61A H 0.6787 0.1844 0.6435 0.283 Uiso 1 1 calc R U . . .
H61B H 0.6961 0.1070 0.6285 0.283 Uiso 1 1 calc R U . . .
H61C H 0.7227 0.1317 0.7034 0.283 Uiso 1 1 calc R U . . .
C62 C 0.6290(5) 0.2293(5) 0.8113(4) 0.184(3) Uani 1 1 d D . . . .
H62A H 0.6218 0.2515 0.8461 0.221 Uiso 1 1 calc R U . . .
H62B H 0.6389 0.1786 0.8226 0.221 Uiso 1 1 calc R U . . .
C63 C 0.6862(4) 0.2618(4) 0.8116(4) 0.170(3) Uani 1 1 d . . . . .
H63A H 0.6761 0.3106 0.7940 0.205 Uiso 1 1 calc R U . . .
H63B H 0.7024 0.2338 0.7861 0.205 Uiso 1 1 calc R U . . .
C64 C 0.7347(7) 0.2607(5) 0.8836(5) 0.270(7) Uani 1 1 d D . . . .
H64A H 0.7094 0.2506 0.9073 0.324 Uiso 1 1 calc R U . . .
H64B H 0.7658 0.2206 0.8922 0.324 Uiso 1 1 calc R U . . .
C65 C 0.7726(4) 0.3197(5) 0.9113(5) 0.202(4) Uani 1 1 d D . . . .
H65A H 0.8090 0.3219 0.9002 0.303 Uiso 1 1 calc R U . . .
H65B H 0.7920 0.3179 0.9596 0.303 Uiso 1 1 calc R U . . .
H65C H 0.7443 0.3618 0.8940 0.303 Uiso 1 1 calc R U . . .
C66 C 0.5416(5) 0.3103(4) 0.7226(5) 0.195(3) Uani 1 1 d . . . . .
H66A H 0.4988 0.3089 0.6801 0.234 Uiso 1 1 calc R U . . .
H66B H 0.5754 0.3344 0.7143 0.234 Uiso 1 1 calc R U . . .
C67 C 0.5310(5) 0.3545(4) 0.7742(5) 0.195(3) Uani 1 1 d D . . . .
H67A H 0.5720 0.3527 0.8182 0.234 Uiso 1 1 calc R U . . .
H67B H 0.4930 0.3350 0.7784 0.234 Uiso 1 1 calc R U . . .
C68 C 0.5155(6) 0.4337(6) 0.7481(6) 0.256(4) Uani 1 1 d D U . . .
H68A H 0.4807 0.4339 0.7007 0.307 Uiso 1 1 calc R U . . .
H68B H 0.4975 0.4600 0.7732 0.307 Uiso 1 1 calc R U . . .
C69 C 0.5788(10) 0.4705(13) 0.7564(13) 0.256(4) Uani 0.5 1 d D U P . .
C70 C 0.8476(6) 0.2444(8) 0.3326(6) 0.156(5) Uani 0.5 1 d . . P . .
H73 H 0.8351 0.2503 0.3673 0.235 Uiso 0.5 1 calc R U P . .
H71 H 0.8605 0.2902 0.3225 0.235 Uiso 0.5 1 calc R U P . .
H69 H 0.8856 0.2116 0.3480 0.235 Uiso 0.5 1 calc R U P . .
C71 C 0.7923(7) 0.2169(7) 0.2748(7) 0.146(5) Uani 0.5 1 d . . P . .
H70A H 0.7693 0.2552 0.2423 0.175 Uiso 0.5 1 calc R U P . .
H70B H 0.7597 0.1951 0.2860 0.175 Uiso 0.5 1 calc R U P . .
C72 C 0.7592(8) 0.1306(7) 0.1899(6) 0.151(5) Uani 0.5 1 d . . P . .
H71A H 0.7341 0.1647 0.1536 0.181 Uiso 0.5 1 calc R U P . .
H71B H 0.7282 0.1089 0.2033 0.181 Uiso 0.5 1 calc R U P . .
C73 C 0.7940(11) 0.0743(8) 0.1695(7) 0.216(10) Uani 0.5 1 d . . P . .
H72A H 0.8424 0.0843 0.1910 0.325 Uiso 0.5 1 calc R U P . .
H72B H 0.7751 0.0751 0.1213 0.325 Uiso 0.5 1 calc R U P . .
H72C H 0.7869 0.0276 0.1833 0.325 Uiso 0.5 1 calc R U P . .
C69A C 0.6348(13) 0.5062(14) 0.7850(12) 0.256(4) Uani 0.5 1 d . . P . .
N1 N 0.8646(2) 0.3594(2) 0.7441(2) 0.0985(11) Uani 1 1 d . . . . .
N2 N 0.9100(2) 0.4361(2) 0.6589(2) 0.1004(11) Uani 1 1 d . . . . .
H2 H 0.8952 0.4027 0.6287 0.120 Uiso 1 1 calc R U . . .
N3 N 0.8425(2) 0.51348(19) 0.5756(2) 0.1007(12) Uani 1 1 d . . . . .
H3 H 0.8214 0.4757 0.5527 0.121 Uiso 1 1 calc R U . . .
N4 N 0.7081(3) 0.5435(2) 0.4903(3) 0.1339(17) Uani 1 1 d . . . . .
H4 H 0.7243 0.5016 0.5071 0.161 Uiso 1 1 calc R U . . .
N5 N 0.6107(2) 0.4826(2) 0.4476(3) 0.1436(19) Uani 1 1 d . . . . .
H5A H 0.6385 0.4468 0.4572 0.172 Uiso 1 1 calc R U . . .
N6 N 0.3452(3) 0.3983(4) 0.3663(4) 0.170(3) Uani 1 1 d . . . . .
N7 N 0.7220(2) 0.39304(19) 0.6402(2) 0.0987(9) Uani 1 1 d . . . . .
H7 H 0.7342 0.4002 0.6099 0.118 Uiso 1 1 calc R U . . .
N8 N 0.64055(18) 0.32156(18) 0.56380(19) 0.0877(10) Uani 1 1 d . . . . .
H8 H 0.6616 0.3272 0.5408 0.105 Uiso 1 1 calc R U . . .
N9 N 0.62702(17) 0.20992(17) 0.48216(18) 0.0849(9) Uani 1 1 d . . . . .
H9 H 0.6660 0.2289 0.5101 0.102 Uiso 1 1 calc R U . . .
N10 N 0.68887(17) 0.16113(17) 0.43947(19) 0.0868(9) Uani 1 1 d . . . . .
H10 H 0.7210 0.1860 0.4715 0.104 Uiso 1 1 calc R U . . .
N11 N 0.7800(3) -0.0058(3) 0.2999(3) 0.1367(18) Uani 1 1 d . . . . .
N12 N 0.85145(19) 0.22584(19) 0.6688(2) 0.0966(10) Uani 1 1 d . . . . .
H12 H 0.8171 0.2450 0.6341 0.116 Uiso 1 1 calc R U . . .
N13 N 0.89075(19) 0.19748(19) 0.5976(2) 0.0970(11) Uani 1 1 d . . . . .
H13A H 0.8570 0.2228 0.5680 0.116 Uiso 1 1 calc R U . . .
N14 N 0.9346(2) 0.2668(2) 0.5219(2) 0.1110(13) Uani 1 1 d . . . . .
H14 H 0.9092 0.2842 0.5373 0.133 Uiso 1 1 calc R U . . .
N15 N 0.9190(2) 0.3767(2) 0.4775(2) 0.1066(12) Uani 1 1 d . . . . .
H15A H 0.8942 0.3809 0.4970 0.128 Uiso 1 1 calc R U . . .
N16 N 0.9257(3) 0.6280(4) 0.3531(3) 0.155(2) Uani 1 1 d . . . . .
N17 N 0.1251(2) 0.1580(3) 0.7805(2) 0.1110(13) Uani 1 1 d . . . . .
N18 N 0.5647(3) 0.2357(3) 0.7448(3) 0.1503(19) Uani 1 1 d D . . . .
O1 O 0.9177(2) 0.55384(18) 0.67829(19) 0.1228(12) Uani 1 1 d . . . . .
O2 O 0.6083(3) 0.6028(2) 0.4358(4) 0.220(3) Uani 1 1 d . . . . .
O3 O 0.3083(3) 0.4382(3) 0.3749(5) 0.280(5) Uani 1 1 d . . . . .
O4 O 0.3306(2) 0.3387(3) 0.3476(3) 0.1595(17) Uani 1 1 d . . . . .
O5 O 0.64807(16) 0.34192(15) 0.66534(16) 0.0984(9) Uani 1 1 d . . . . .
O6 O 0.57582(16) 0.14062(17) 0.38936(18) 0.1054(10) Uani 1 1 d . . . . .
O7 O 0.7395(3) -0.0391(3) 0.2519(3) 0.171(2) Uani 1 1 d . . . . .
O8 O 0.8400(2) -0.0079(3) 0.3198(2) 0.170(2) Uani 1 1 d . . . . .
O9 O 0.95033(18) 0.16648(17) 0.70761(18) 0.1111(10) Uani 1 1 d . . . . .
O10 O 0.9840(2) 0.2979(3) 0.4591(2) 0.1524(16) Uani 1 1 d . . . . .
O11 O 0.9418(3) 0.6284(4) 0.3108(3) 0.210(3) Uani 1 1 d . . . . .
O12 O 0.9032(6) 0.6797(4) 0.3638(4) 0.270(5) Uani 1 1 d . . . . .
O13 O 0.23579(15) 0.17921(16) 0.92608(15) 0.0985(9) Uani 1 1 d . . . . .
O14 O 0.21695(15) 0.11134(14) 1.00861(16) 0.0956(9) Uani 1 1 d . . . . .
O15 O 0.26295(14) 0.23540(13) 1.03025(14) 0.0853(7) Uani 1 1 d . . . . .
O16 O 0.33407(14) 0.13278(15) 1.03004(15) 0.0917(8) Uani 1 1 d . . . . .
O17 O 0.8174(5) 0.1647(5) 0.2472(5) 0.163(3) Uani 0.5 1 d . . P . .
P1 P 0.26419(6) 0.16313(6) 1.00295(6) 0.0844(3) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.478(6) . ?
C1 C2 1.519(6) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 N2 1.424(6) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 O1 1.224(5) . ?
C3 N3 1.359(7) . ?
C3 N2 1.372(6) . ?
C4 C9 1.382(8) . ?
C4 C5 1.396(7) . ?
C4 N3 1.430(6) . ?
C5 C6 1.368(8) . ?
C5 H5 0.9500 . ?
C6 C7 1.344(9) . ?
C6 H6 0.9500 . ?
C7 C8 1.390(9) . ?
C7 H7A 0.9500 . ?
C8 C9 1.413(8) . ?
C8 H8A 0.9500 . ?
C9 N4 1.408(7) . ?
C10 O2 1.197(7) . ?
C10 N5 1.372(7) . ?
C10 N4 1.388(8) . ?
C11 C16 1.359(7) . ?
C11 C12 1.364(8) . ?
C11 N5 1.402(7) . ?
C12 C13 1.372(10) . ?
C12 H12A 0.9500 . ?
C13 C14 1.321(9) . ?
C13 H13 0.9500 . ?
C14 C15 1.361(7) . ?
C14 N6 1.482(8) . ?
C15 C16 1.369(6) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 N1 1.450(6) . ?
C17 C18 1.504(7) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 N7 1.466(6) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 O5 1.228(5) . ?
C19 N7 1.345(5) . ?
C19 N8 1.376(6) . ?
C20 C25 1.397(6) . ?
C20 C21 1.406(6) . ?
C20 N8 1.414(5) . ?
C21 C22 1.384(7) . ?
C21 H21 0.9500 . ?
C22 C23 1.358(7) . ?
C22 H22 0.9500 . ?
C23 C24 1.388(6) . ?
C23 H23 0.9500 . ?
C24 C25 1.399(6) . ?
C24 H24 0.9500 . ?
C25 N9 1.410(5) . ?
C26 O6 1.207(5) . ?
C26 N9 1.375(5) . ?
C26 N10 1.379(5) . ?
C27 N10 1.376(5) . ?
C27 C32 1.383(6) . ?
C27 C28 1.403(6) . ?
C28 C29 1.386(6) . ?
C28 H28 0.9500 . ?
C29 C30 1.350(7) . ?
C29 H29 0.9500 . ?
C30 C31 1.351(7) . ?
C30 N11 1.479(6) . ?
C31 C32 1.374(6) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
C33 N1 1.474(6) . ?
C33 C34 1.518(7) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 N12 1.439(6) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 O9 1.232(6) . ?
C35 N12 1.348(6) . ?
C35 N13 1.386(6) . ?
C36 C37 1.381(7) . ?
C36 C41 1.390(7) . ?
C36 N13 1.418(6) . ?
C37 C38 1.397(8) . ?
C37 H37 0.9500 . ?
C38 C39 1.344(9) . ?
C38 H38 0.9500 . ?
C39 C40 1.387(9) . ?
C39 H39 0.9500 . ?
C40 C41 1.408(7) . ?
C40 H40 0.9500 . ?
C41 N14 1.386(6) . ?
C42 O10 1.235(6) . ?
C42 N14 1.360(7) . ?
C42 N15 1.372(7) . ?
C43 C48 1.360(7) . ?
C43 C44 1.376(7) . ?
C43 N15 1.391(6) . ?
C44 C45 1.367(10) . ?
C44 H44 0.9500 . ?
C45 C46 1.351(9) . ?
C45 H45 0.9500 . ?
C46 C47 1.350(7) . ?
C46 N16 1.458(9) . ?
C47 C48 1.364(8) . ?
C47 H47 0.9500 . ?
C48 H48 0.9500 . ?
C49 O13 1.402(6) . ?
C49 C50 1.522(7) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C50 N17 1.465(6) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 N17 1.488(7) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 N17 1.488(7) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 N17 1.517(6) . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 C55 1.497(11) . ?
C54 N18 1.538(9) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C55 C56 1.590(13) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C56 C57 1.454(16) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 C59 1.432(8) . ?
C58 N18 1.501(7) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C59 C60 1.579(10) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C60 C61 1.411(10) . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 C63 1.438(10) . ?
C62 N18 1.525(8) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C63 C64 1.481(11) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C64 C65 1.365(10) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 N18 1.507(8) . ?
C66 C67 1.569(10) . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C67 C68 1.590(11) . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C68 C69 1.529(13) . ?
C68 H68A 0.9900 . ?
C68 H68B 0.9900 . ?
C69 C69A 1.30(3) . ?
C70 C71 1.413(15) . ?
C70 H73 0.9800 . ?
C70 H71 0.9800 . ?
C70 H69 0.9800 . ?
C71 O17 1.439(13) . ?
C71 H70A 0.9900 . ?
C71 H70B 0.9900 . ?
C72 O17 1.487(15) . ?
C72 C73 1.532(16) . ?
C72 H71A 0.9900 . ?
C72 H71B 0.9900 . ?
C73 H72A 0.9800 . ?
C73 H72B 0.9800 . ?
C73 H72C 0.9800 . ?
N2 H2 0.8800 . ?
N3 H3 0.8800 . ?
N4 H4 0.8800 . ?
N5 H5A 0.8800 . ?
N6 O4 1.196(7) . ?
N6 O3 1.217(8) . ?
N7 H7 0.8800 . ?
N8 H8 0.8800 . ?
N9 H9 0.8800 . ?
N10 H10 0.8800 . ?
N11 O8 1.212(6) . ?
N11 O7 1.216(6) . ?
N12 H12 0.8800 . ?
N13 H13A 0.8800 . ?
N14 H14 0.8800 . ?
N15 H15A 0.8800 . ?
N16 O12 1.186(8) . ?
N16 O11 1.200(6) . ?
O13 P1 1.595(3) . ?
O14 P1 1.508(3) . ?
O15 P1 1.513(3) . ?
O16 P1 1.511(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 C2 112.0(4) . . ?
N1 C1 H1A 109.2 . . ?
C2 C1 H1A 109.2 . . ?
N1 C1 H1B 109.2 . . ?
C2 C1 H1B 109.2 . . ?
H1A C1 H1B 107.9 . . ?
N2 C2 C1 113.0(4) . . ?
N2 C2 H2A 109.0 . . ?
C1 C2 H2A 109.0 . . ?
N2 C2 H2B 109.0 . . ?
C1 C2 H2B 109.0 . . ?
H2A C2 H2B 107.8 . . ?
O1 C3 N3 123.5(5) . . ?
O1 C3 N2 121.2(6) . . ?
N3 C3 N2 115.3(4) . . ?
C9 C4 C5 120.6(6) . . ?
C9 C4 N3 119.9(5) . . ?
C5 C4 N3 119.5(6) . . ?
C6 C5 C4 119.8(6) . . ?
C6 C5 H5 120.1 . . ?
C4 C5 H5 120.1 . . ?
C7 C6 C5 119.5(6) . . ?
C7 C6 H6 120.3 . . ?
C5 C6 H6 120.3 . . ?
C6 C7 C8 123.6(7) . . ?
C6 C7 H7A 118.2 . . ?
C8 C7 H7A 118.2 . . ?
C7 C8 C9 117.1(7) . . ?
C7 C8 H8A 121.5 . . ?
C9 C8 H8A 121.5 . . ?
C4 C9 N4 118.8(5) . . ?
C4 C9 C8 119.4(6) . . ?
N4 C9 C8 121.8(6) . . ?
O2 C10 N5 126.0(7) . . ?
O2 C10 N4 124.2(6) . . ?
N5 C10 N4 109.8(5) . . ?
C16 C11 C12 117.9(6) . . ?
C16 C11 N5 117.1(5) . . ?
C12 C11 N5 125.0(6) . . ?
C11 C12 C13 120.6(6) . . ?
C11 C12 H12A 119.7 . . ?
C13 C12 H12A 119.7 . . ?
C14 C13 C12 120.4(7) . . ?
C14 C13 H13 119.8 . . ?
C12 C13 H13 119.8 . . ?
C13 C14 C15 120.2(6) . . ?
C13 C14 N6 120.5(6) . . ?
C15 C14 N6 119.3(6) . . ?
C14 C15 C16 119.7(5) . . ?
C14 C15 H15 120.2 . . ?
C16 C15 H15 120.2 . . ?
C11 C16 C15 120.8(5) . . ?
C11 C16 H16 119.6 . . ?
C15 C16 H16 119.6 . . ?
N1 C17 C18 112.4(4) . . ?
N1 C17 H17A 109.1 . . ?
C18 C17 H17A 109.1 . . ?
N1 C17 H17B 109.1 . . ?
C18 C17 H17B 109.1 . . ?
H17A C17 H17B 107.8 . . ?
N7 C18 C17 112.5(4) . . ?
N7 C18 H18A 109.1 . . ?
C17 C18 H18A 109.1 . . ?
N7 C18 H18B 109.1 . . ?
C17 C18 H18B 109.1 . . ?
H18A C18 H18B 107.8 . . ?
O5 C19 N7 122.1(5) . . ?
O5 C19 N8 124.1(4) . . ?
N7 C19 N8 113.8(4) . . ?
C25 C20 C21 118.9(4) . . ?
C25 C20 N8 119.9(4) . . ?
C21 C20 N8 121.2(4) . . ?
C22 C21 C20 120.3(5) . . ?
C22 C21 H21 119.8 . . ?
C20 C21 H21 119.8 . . ?
C23 C22 C21 120.0(4) . . ?
C23 C22 H22 120.0 . . ?
C21 C22 H22 120.0 . . ?
C22 C23 C24 121.7(5) . . ?
C22 C23 H23 119.2 . . ?
C24 C23 H23 119.2 . . ?
C23 C24 C25 119.0(5) . . ?
C23 C24 H24 120.5 . . ?
C25 C24 H24 120.5 . . ?
C20 C25 C24 120.2(4) . . ?
C20 C25 N9 117.3(4) . . ?
C24 C25 N9 122.6(4) . . ?
O6 C26 N9 124.7(4) . . ?
O6 C26 N10 123.9(4) . . ?
N9 C26 N10 111.4(4) . . ?
N10 C27 C32 117.6(4) . . ?
N10 C27 C28 123.9(4) . . ?
C32 C27 C28 118.5(4) . . ?
C29 C28 C27 118.9(4) . . ?
C29 C28 H28 120.5 . . ?
C27 C28 H28 120.5 . . ?
C30 C29 C28 119.9(5) . . ?
C30 C29 H29 120.0 . . ?
C28 C29 H29 120.0 . . ?
C29 C30 C31 122.6(5) . . ?
C29 C30 N11 118.1(5) . . ?
C31 C30 N11 119.3(5) . . ?
C30 C31 C32 118.5(5) . . ?
C30 C31 H31 120.7 . . ?
C32 C31 H31 120.7 . . ?
C31 C32 C27 121.4(5) . . ?
C31 C32 H32 119.3 . . ?
C27 C32 H32 119.3 . . ?
N1 C33 C34 112.4(4) . . ?
N1 C33 H33A 109.1 . . ?
C34 C33 H33A 109.1 . . ?
N1 C33 H33B 109.1 . . ?
C34 C33 H33B 109.1 . . ?
H33A C33 H33B 107.8 . . ?
N12 C34 C33 112.2(4) . . ?
N12 C34 H34A 109.2 . . ?
C33 C34 H34A 109.2 . . ?
N12 C34 H34B 109.2 . . ?
C33 C34 H34B 109.2 . . ?
H34A C34 H34B 107.9 . . ?
O9 C35 N12 123.6(5) . . ?
O9 C35 N13 122.7(5) . . ?
N12 C35 N13 113.7(5) . . ?
C37 C36 C41 119.3(5) . . ?
C37 C36 N13 121.0(6) . . ?
C41 C36 N13 119.6(5) . . ?
C36 C37 C38 121.0(7) . . ?
C36 C37 H37 119.5 . . ?
C38 C37 H37 119.5 . . ?
C39 C38 C37 119.7(7) . . ?
C39 C38 H38 120.1 . . ?
C37 C38 H38 120.1 . . ?
C38 C39 C40 121.0(6) . . ?
C38 C39 H39 119.5 . . ?
C40 C39 H39 119.5 . . ?
C39 C40 C41 119.9(7) . . ?
C39 C40 H40 120.1 . . ?
C41 C40 H40 120.1 . . ?
N14 C41 C36 117.8(4) . . ?
N14 C41 C40 123.1(6) . . ?
C36 C41 C40 119.1(6) . . ?
O10 C42 N14 125.3(6) . . ?
O10 C42 N15 122.3(6) . . ?
N14 C42 N15 112.3(4) . . ?
C48 C43 C44 117.6(6) . . ?
C48 C43 N15 117.6(4) . . ?
C44 C43 N15 124.8(6) . . ?
C45 C44 C43 119.7(7) . . ?
C45 C44 H44 120.2 . . ?
C43 C44 H44 120.2 . . ?
C46 C45 C44 121.5(6) . . ?
C46 C45 H45 119.3 . . ?
C44 C45 H45 119.3 . . ?
C47 C46 C45 119.5(7) . . ?
C47 C46 N16 118.8(7) . . ?
C45 C46 N16 121.7(6) . . ?
C46 C47 C48 119.3(7) . . ?
C46 C47 H47 120.3 . . ?
C48 C47 H47 120.3 . . ?
C43 C48 C47 122.4(5) . . ?
C43 C48 H48 118.8 . . ?
C47 C48 H48 118.8 . . ?
O13 C49 C50 109.2(4) . . ?
O13 C49 H49A 109.8 . . ?
C50 C49 H49A 109.8 . . ?
O13 C49 H49B 109.8 . . ?
C50 C49 H49B 109.8 . . ?
H49A C49 H49B 108.3 . . ?
N17 C50 C49 115.7(5) . . ?
N17 C50 H50A 108.3 . . ?
C49 C50 H50A 108.3 . . ?
N17 C50 H50B 108.3 . . ?
C49 C50 H50B 108.3 . . ?
H50A C50 H50B 107.4 . . ?
N17 C51 H51A 109.5 . . ?
N17 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
N17 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
N17 C52 H52A 109.5 . . ?
N17 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
N17 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
N17 C53 H53A 109.5 . . ?
N17 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
N17 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C55 C54 N18 116.4(7) . . ?
C55 C54 H54A 108.2 . . ?
N18 C54 H54A 108.2 . . ?
C55 C54 H54B 108.2 . . ?
N18 C54 H54B 108.2 . . ?
H54A C54 H54B 107.3 . . ?
C54 C55 C56 108.3(9) . . ?
C54 C55 H55A 110.0 . . ?
C56 C55 H55A 110.0 . . ?
C54 C55 H55B 110.0 . . ?
C56 C55 H55B 110.0 . . ?
H55A C55 H55B 108.4 . . ?
C57 C56 C55 109.8(11) . . ?
C57 C56 H56A 109.7 . . ?
C55 C56 H56A 109.7 . . ?
C57 C56 H56B 109.7 . . ?
C55 C56 H56B 109.7 . . ?
H56A C56 H56B 108.2 . . ?
C56 C57 H57A 109.5 . . ?
C56 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C56 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C59 C58 N18 119.0(5) . . ?
C59 C58 H58A 107.6 . . ?
N18 C58 H58A 107.6 . . ?
C59 C58 H58B 107.6 . . ?
N18 C58 H58B 107.6 . . ?
H58A C58 H58B 107.0 . . ?
C58 C59 C60 109.3(6) . . ?
C58 C59 H59A 109.8 . . ?
C60 C59 H59A 109.8 . . ?
C58 C59 H59B 109.8 . . ?
C60 C59 H59B 109.8 . . ?
H59A C59 H59B 108.3 . . ?
C61 C60 C59 128.0(9) . . ?
C61 C60 H60A 105.3 . . ?
C59 C60 H60A 105.3 . . ?
C61 C60 H60B 105.3 . . ?
C59 C60 H60B 105.3 . . ?
H60A C60 H60B 106.0 . . ?
C60 C61 H61A 109.5 . . ?
C60 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C60 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C63 C62 N18 113.2(7) . . ?
C63 C62 H62A 108.9 . . ?
N18 C62 H62A 108.9 . . ?
C63 C62 H62B 108.9 . . ?
N18 C62 H62B 108.9 . . ?
H62A C62 H62B 107.8 . . ?
C62 C63 C64 100.2(9) . . ?
C62 C63 H63A 111.7 . . ?
C64 C63 H63A 111.7 . . ?
C62 C63 H63B 111.7 . . ?
C64 C63 H63B 111.7 . . ?
H63A C63 H63B 109.5 . . ?
C65 C64 C63 118.0(10) . . ?
C65 C64 H64A 107.8 . . ?
C63 C64 H64A 107.8 . . ?
C65 C64 H64B 107.8 . . ?
C63 C64 H64B 107.8 . . ?
H64A C64 H64B 107.1 . . ?
C64 C65 H65A 109.5 . . ?
C64 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
C64 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
N18 C66 C67 113.4(6) . . ?
N18 C66 H66A 108.9 . . ?
C67 C66 H66A 108.9 . . ?
N18 C66 H66B 108.9 . . ?
C67 C66 H66B 108.9 . . ?
H66A C66 H66B 107.7 . . ?
C66 C67 C68 107.7(7) . . ?
C66 C67 H67A 110.2 . . ?
C68 C67 H67A 110.2 . . ?
C66 C67 H67B 110.2 . . ?
C68 C67 H67B 110.2 . . ?
H67A C67 H67B 108.5 . . ?
C69 C68 C67 111.1(13) . . ?
C69 C68 H68A 109.4 . . ?
C67 C68 H68A 109.4 . . ?
C69 C68 H68B 109.4 . . ?
C67 C68 H68B 109.4 . . ?
H68A C68 H68B 108.0 . . ?
C69A C69 C68 159(3) . . ?
C71 C70 H73 109.5 . . ?
C71 C70 H71 109.5 . . ?
H73 C70 H71 109.5 . . ?
C71 C70 H69 109.5 . . ?
H73 C70 H69 109.5 . . ?
H71 C70 H69 109.5 . . ?
C70 C71 O17 107.9(11) . . ?
C70 C71 H70A 110.1 . . ?
O17 C71 H70A 110.1 . . ?
C70 C71 H70B 110.1 . . ?
O17 C71 H70B 110.1 . . ?
H70A C71 H70B 108.4 . . ?
O17 C72 C73 101.8(13) . . ?
O17 C72 H71A 111.4 . . ?
C73 C72 H71A 111.4 . . ?
O17 C72 H71B 111.4 . . ?
C73 C72 H71B 111.4 . . ?
H71A C72 H71B 109.3 . . ?
C72 C73 H72A 109.5 . . ?
C72 C73 H72B 109.5 . . ?
H72A C73 H72B 109.5 . . ?
C72 C73 H72C 109.5 . . ?
H72A C73 H72C 109.5 . . ?
H72B C73 H72C 109.5 . . ?
C17 N1 C33 112.2(4) . . ?
C17 N1 C1 111.1(4) . . ?
C33 N1 C1 111.0(4) . . ?
C3 N2 C2 121.9(4) . . ?
C3 N2 H2 119.1 . . ?
C2 N2 H2 119.1 . . ?
C3 N3 C4 123.5(4) . . ?
C3 N3 H3 118.3 . . ?
C4 N3 H3 118.3 . . ?
C10 N4 C9 129.0(5) . . ?
C10 N4 H4 115.5 . . ?
C9 N4 H4 115.5 . . ?
C10 N5 C11 127.7(5) . . ?
C10 N5 H5A 116.1 . . ?
C11 N5 H5A 116.1 . . ?
O4 N6 O3 123.5(7) . . ?
O4 N6 C14 118.1(6) . . ?
O3 N6 C14 118.1(7) . . ?
C19 N7 C18 121.1(4) . . ?
C19 N7 H7 119.5 . . ?
C18 N7 H7 119.5 . . ?
C19 N8 C20 124.7(4) . . ?
C19 N8 H8 117.6 . . ?
C20 N8 H8 117.6 . . ?
C26 N9 C25 126.6(4) . . ?
C26 N9 H9 116.7 . . ?
C25 N9 H9 116.7 . . ?
C27 N10 C26 128.2(4) . . ?
C27 N10 H10 115.9 . . ?
C26 N10 H10 115.9 . . ?
O8 N11 O7 122.9(5) . . ?
O8 N11 C30 118.4(6) . . ?
O7 N11 C30 118.7(5) . . ?
C35 N12 C34 121.0(4) . . ?
C35 N12 H12 119.5 . . ?
C34 N12 H12 119.5 . . ?
C35 N13 C36 123.2(4) . . ?
C35 N13 H13A 118.4 . . ?
C36 N13 H13A 118.4 . . ?
C42 N14 C41 129.0(5) . . ?
C42 N14 H14 115.5 . . ?
C41 N14 H14 115.5 . . ?
C42 N15 C43 129.9(4) . . ?
C42 N15 H15A 115.1 . . ?
C43 N15 H15A 115.1 . . ?
O12 N16 O11 120.0(8) . . ?
O12 N16 C46 119.9(6) . . ?
O11 N16 C46 119.4(8) . . ?
C50 N17 C51 106.3(5) . . ?
C50 N17 C52 112.7(5) . . ?
C51 N17 C52 108.8(5) . . ?
C50 N17 C53 111.3(4) . . ?
C51 N17 C53 108.5(5) . . ?
C52 N17 C53 109.1(4) . . ?
C58 N18 C66 108.4(5) . . ?
C58 N18 C62 107.0(6) . . ?
C66 N18 C62 114.9(7) . . ?
C58 N18 C54 108.3(6) . . ?
C66 N18 C54 109.6(6) . . ?
C62 N18 C54 108.4(7) . . ?
C49 O13 P1 119.6(3) . . ?
C71 O17 C72 108.5(10) . . ?
O14 P1 O16 111.68(17) . . ?
O14 P1 O15 113.07(16) . . ?
O16 P1 O15 113.68(18) . . ?
O14 P1 O13 107.60(19) . . ?
O16 P1 O13 107.81(16) . . ?
O15 P1 O13 102.24(16) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C1 C2 N2 65.9(6) . . . . ?
C9 C4 C5 C6 1.4(8) . . . . ?
N3 C4 C5 C6 179.0(5) . . . . ?
C4 C5 C6 C7 0.0(10) . . . . ?
C5 C6 C7 C8 -1.1(13) . . . . ?
C6 C7 C8 C9 0.8(13) . . . . ?
C5 C4 C9 N4 176.2(5) . . . . ?
N3 C4 C9 N4 -1.5(8) . . . . ?
C5 C4 C9 C8 -1.7(9) . . . . ?
N3 C4 C9 C8 -179.3(5) . . . . ?
C7 C8 C9 C4 0.6(11) . . . . ?
C7 C8 C9 N4 -177.2(7) . . . . ?
C16 C11 C12 C13 7.0(18) . . . . ?
N5 C11 C12 C13 -173.1(11) . . . . ?
C11 C12 C13 C14 -8(2) . . . . ?
C12 C13 C14 C15 4.1(19) . . . . ?
C12 C13 C14 N6 -176.8(11) . . . . ?
C13 C14 C15 C16 -0.4(12) . . . . ?
N6 C14 C15 C16 -179.5(6) . . . . ?
C12 C11 C16 C15 -3.3(12) . . . . ?
N5 C11 C16 C15 176.8(6) . . . . ?
C14 C15 C16 C11 0.0(9) . . . . ?
N1 C17 C18 N7 67.6(5) . . . . ?
C25 C20 C21 C22 0.8(7) . . . . ?
N8 C20 C21 C22 179.2(4) . . . . ?
C20 C21 C22 C23 0.9(7) . . . . ?
C21 C22 C23 C24 -1.9(8) . . . . ?
C22 C23 C24 C25 1.0(7) . . . . ?
C21 C20 C25 C24 -1.7(6) . . . . ?
N8 C20 C25 C24 180.0(4) . . . . ?
C21 C20 C25 N9 179.1(4) . . . . ?
N8 C20 C25 N9 0.7(6) . . . . ?
C23 C24 C25 C20 0.8(6) . . . . ?
C23 C24 C25 N9 179.9(4) . . . . ?
N10 C27 C28 C29 -178.1(5) . . . . ?
C32 C27 C28 C29 2.8(7) . . . . ?
C27 C28 C29 C30 0.1(8) . . . . ?
C28 C29 C30 C31 -1.6(9) . . . . ?
C28 C29 C30 N11 178.3(5) . . . . ?
C29 C30 C31 C32 0.3(10) . . . . ?
N11 C30 C31 C32 -179.7(5) . . . . ?
C30 C31 C32 C27 2.7(9) . . . . ?
N10 C27 C32 C31 176.7(5) . . . . ?
C28 C27 C32 C31 -4.2(8) . . . . ?
N1 C33 C34 N12 65.1(6) . . . . ?
C41 C36 C37 C38 2.2(8) . . . . ?
N13 C36 C37 C38 -178.9(5) . . . . ?
C36 C37 C38 C39 -1.1(10) . . . . ?
C37 C38 C39 C40 -0.7(11) . . . . ?
C38 C39 C40 C41 1.2(10) . . . . ?
C37 C36 C41 N14 178.4(5) . . . . ?
N13 C36 C41 N14 -0.5(7) . . . . ?
C37 C36 C41 C40 -1.6(8) . . . . ?
N13 C36 C41 C40 179.5(5) . . . . ?
C39 C40 C41 N14 179.9(6) . . . . ?
C39 C40 C41 C36 -0.1(9) . . . . ?
C48 C43 C44 C45 2.3(10) . . . . ?
N15 C43 C44 C45 -179.1(6) . . . . ?
C43 C44 C45 C46 -2.2(11) . . . . ?
C44 C45 C46 C47 2.2(12) . . . . ?
C44 C45 C46 N16 179.5(7) . . . . ?
C45 C46 C47 C48 -2.3(12) . . . . ?
N16 C46 C47 C48 -179.6(7) . . . . ?
C44 C43 C48 C47 -2.4(11) . . . . ?
N15 C43 C48 C47 178.8(6) . . . . ?
C46 C47 C48 C43 2.5(12) . . . . ?
O13 C49 C50 N17 -76.8(6) . . . . ?
N18 C54 C55 C56 174.2(9) . . . . ?
C54 C55 C56 C57 171.0(14) . . . . ?
N18 C58 C59 C60 -164.5(7) . . . . ?
C58 C59 C60 C61 63.9(12) . . . . ?
N18 C62 C63 C64 168.4(7) . . . . ?
C62 C63 C64 C65 -136.8(13) . . . . ?
N18 C66 C67 C68 173.4(8) . . . . ?
C66 C67 C68 C69 -73.1(15) . . . . ?
C67 C68 C69 C69A -87(7) . . . . ?
C18 C17 N1 C33 -154.7(4) . . . . ?
C18 C17 N1 C1 80.4(5) . . . . ?
C34 C33 N1 C17 79.5(5) . . . . ?
C34 C33 N1 C1 -155.5(4) . . . . ?
C2 C1 N1 C17 -152.1(5) . . . . ?
C2 C1 N1 C33 82.3(5) . . . . ?
O1 C3 N2 C2 10.0(7) . . . . ?
N3 C3 N2 C2 -169.8(4) . . . . ?
C1 C2 N2 C3 77.9(6) . . . . ?
O1 C3 N3 C4 9.8(8) . . . . ?
N2 C3 N3 C4 -170.4(4) . . . . ?
C9 C4 N3 C3 -139.6(5) . . . . ?
C5 C4 N3 C3 42.7(7) . . . . ?
O2 C10 N4 C9 -7.0(14) . . . . ?
N5 C10 N4 C9 170.0(6) . . . . ?
C4 C9 N4 C10 172.6(7) . . . . ?
C8 C9 N4 C10 -9.6(11) . . . . ?
O2 C10 N5 C11 -13.7(15) . . . . ?
N4 C10 N5 C11 169.4(7) . . . . ?
C16 C11 N5 C10 170.3(8) . . . . ?
C12 C11 N5 C10 -9.5(15) . . . . ?
C13 C14 N6 O4 172.7(11) . . . . ?
C15 C14 N6 O4 -8.3(12) . . . . ?
C13 C14 N6 O3 -13.5(14) . . . . ?
C15 C14 N6 O3 165.6(8) . . . . ?
O5 C19 N7 C18 3.2(6) . . . . ?
N8 C19 N7 C18 -177.6(4) . . . . ?
C17 C18 N7 C19 81.1(5) . . . . ?
O5 C19 N8 C20 6.9(7) . . . . ?
N7 C19 N8 C20 -172.3(4) . . . . ?
C25 C20 N8 C19 -145.9(4) . . . . ?
C21 C20 N8 C19 35.8(6) . . . . ?
O6 C26 N9 C25 3.5(7) . . . . ?
N10 C26 N9 C25 -177.6(4) . . . . ?
C20 C25 N9 C26 -164.9(4) . . . . ?
C24 C25 N9 C26 15.9(6) . . . . ?
C32 C27 N10 C26 -178.4(4) . . . . ?
C28 C27 N10 C26 2.5(7) . . . . ?
O6 C26 N10 C27 -4.7(7) . . . . ?
N9 C26 N10 C27 176.4(4) . . . . ?
C29 C30 N11 O8 -177.1(6) . . . . ?
C31 C30 N11 O8 2.8(9) . . . . ?
C29 C30 N11 O7 3.3(9) . . . . ?
C31 C30 N11 O7 -176.7(6) . . . . ?
O9 C35 N12 C34 -0.1(7) . . . . ?
N13 C35 N12 C34 -178.8(4) . . . . ?
C33 C34 N12 C35 85.1(5) . . . . ?
O9 C35 N13 C36 7.8(7) . . . . ?
N12 C35 N13 C36 -173.5(4) . . . . ?
C37 C36 N13 C35 46.5(7) . . . . ?
C41 C36 N13 C35 -134.6(5) . . . . ?
O10 C42 N14 C41 -1.0(10) . . . . ?
N15 C42 N14 C41 179.4(5) . . . . ?
C36 C41 N14 C42 -178.8(5) . . . . ?
C40 C41 N14 C42 1.2(9) . . . . ?
O10 C42 N15 C43 -1.0(9) . . . . ?
N14 C42 N15 C43 178.7(5) . . . . ?
C48 C43 N15 C42 -169.1(6) . . . . ?
C44 C43 N15 C42 12.3(9) . . . . ?
C47 C46 N16 O12 -2.8(13) . . . . ?
C45 C46 N16 O12 179.9(9) . . . . ?
C47 C46 N16 O11 -173.1(7) . . . . ?
C45 C46 N16 O11 9.6(11) . . . . ?
C49 C50 N17 C51 -173.4(5) . . . . ?
C49 C50 N17 C52 -54.3(6) . . . . ?
C49 C50 N17 C53 68.7(7) . . . . ?
C59 C58 N18 C66 -175.9(8) . . . . ?
C59 C58 N18 C62 59.6(9) . . . . ?
C59 C58 N18 C54 -57.0(9) . . . . ?
C67 C66 N18 C58 -176.0(7) . . . . ?
C67 C66 N18 C62 -56.3(10) . . . . ?
C67 C66 N18 C54 66.0(10) . . . . ?
C63 C62 N18 C58 59.3(9) . . . . ?
C63 C62 N18 C66 -61.2(10) . . . . ?
C63 C62 N18 C54 175.9(7) . . . . ?
C55 C54 N18 C58 -64.6(9) . . . . ?
C55 C54 N18 C66 53.5(10) . . . . ?
C55 C54 N18 C62 179.6(8) . . . . ?
C50 C49 O13 P1 175.0(3) . . . . ?
C70 C71 O17 C72 174.9(12) . . . . ?
C73 C72 O17 C71 -176.6(11) . . . . ?
C49 O13 P1 O14 -64.5(4) . . . . ?
C49 O13 P1 O16 56.1(4) . . . . ?
C49 O13 P1 O15 176.2(4) . . . . ?

_refine_diff_density_max         0.740
_refine_diff_density_min         -0.372
_refine_diff_density_rms         0.053

