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

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

data_NG111_0m
_database_code_depnum_ccdc_archive 'CCDC 1480970'
_audit_update_record             
;
2016-07-14 deposited with the CCDC.
2016-07-15 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            'C53 H76 N4 P2 S2'
_chemical_formula_weight         895.23

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

_cell_length_a                   16.506(3)
_cell_length_b                   14.607(2)
_cell_length_c                   21.516(3)
_cell_angle_alpha                90
_cell_angle_beta                 93.218(2)
_cell_angle_gamma                90
_cell_volume                     5179.4(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    3277
_cell_measurement_theta_min      2.35
_cell_measurement_theta_max      22.11

_exptl_crystal_description       plate
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.148
_exptl_crystal_F_000             1936
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.124
_exptl_crystal_size_mid          0.111
_exptl_crystal_size_min          0.108
_exptl_absorpt_coefficient_mu    0.202
_shelx_estimated_absorpt_T_min   0.975
_shelx_estimated_absorpt_T_max   0.978
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7121
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   '(sadabs, Bruker, 2008)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Siemens/Bruker APEXII'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            33942
_diffrn_reflns_av_unetI/netI     0.1448
_diffrn_reflns_av_R_equivalents  0.1375
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.059
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             9113
_reflns_number_gt                4642
_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)+(0.0387P)²+1.5378P] 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         9113
_refine_ls_number_parameters     566
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1491
_refine_ls_R_factor_gt           0.0660
_refine_ls_wR_factor_ref         0.1538
_refine_ls_wR_factor_gt          0.1196
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_restrained_S_all      1.013
_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
S1 S 0.18911(7) -0.02853(8) 0.26279(5) 0.0316(3) Uani 1 1 d . U . . .
S2 S 0.34430(8) 0.06460(9) 0.30226(6) 0.0479(4) Uani 1 1 d . . . . .
P1 P 0.27617(6) -0.14096(8) 0.29705(5) 0.0236(3) Uani 1 1 d . U . . .
P2 P 0.20303(6) 0.16033(8) 0.22014(5) 0.0253(3) Uani 1 1 d . . . . .
N1 N 0.25242(18) -0.1590(2) 0.37049(14) 0.0208(8) Uani 1 1 d . . . . .
N2 N 0.22657(18) -0.2352(2) 0.27409(14) 0.0228(8) Uani 1 1 d . . . . .
N3 N 0.25466(18) 0.2561(2) 0.24038(15) 0.0248(8) Uani 1 1 d . . . . .
N4 N 0.25112(18) 0.1524(2) 0.15199(14) 0.0250(8) Uani 1 1 d . . . . .
C1 C 0.2555(2) 0.0641(3) 0.26566(18) 0.0279(11) Uani 1 1 d . . . . .
C2 C 0.2077(3) -0.2432(3) 0.38162(19) 0.0338(11) Uani 1 1 d . . . . .
H2A H 0.1633 -0.2313 0.4096 0.041 Uiso 1 1 calc R U . . .
H2B H 0.2443 -0.2901 0.4011 0.041 Uiso 1 1 calc R U . . .
C3 C 0.1740(3) -0.2755(3) 0.31918(18) 0.0318(11) Uani 1 1 d . . . . .
H3A H 0.1751 -0.3431 0.3168 0.038 Uiso 1 1 calc R U . . .
H3B H 0.1173 -0.2543 0.3114 0.038 Uiso 1 1 calc R U . . .
C4 C 0.3257(2) 0.2728(3) 0.2046(2) 0.0367(12) Uani 1 1 d . . . . .
H4A H 0.3749 0.2469 0.2263 0.044 Uiso 1 1 calc R U . . .
H4B H 0.3339 0.3393 0.1988 0.044 Uiso 1 1 calc R U . . .
C5 C 0.3091(3) 0.2262(3) 0.1423(2) 0.0390(12) Uani 1 1 d . . . . .
H5A H 0.2860 0.2704 0.1113 0.047 Uiso 1 1 calc R U . . .
H5B H 0.3599 0.2010 0.1270 0.047 Uiso 1 1 calc R U . . .
C6 C 0.2788(2) -0.0999(3) 0.42160(17) 0.0199(9) Uani 1 1 d . . . . .
C7 C 0.3597(2) -0.1043(3) 0.44504(18) 0.0255(10) Uani 1 1 d . . . . .
C8 C 0.3838(2) -0.0427(3) 0.49199(19) 0.0317(11) Uani 1 1 d . . . . .
H8 H 0.4384 -0.0440 0.5086 0.038 Uiso 1 1 calc R U . . .
C9 C 0.3313(2) 0.0194(3) 0.51475(19) 0.0299(11) Uani 1 1 d . . . . .
H9 H 0.3498 0.0613 0.5462 0.036 Uiso 1 1 calc R U . . .
C10 C 0.2518(2) 0.0212(3) 0.49215(18) 0.0258(10) Uani 1 1 d . . . . .
H10 H 0.2154 0.0639 0.5088 0.031 Uiso 1 1 calc R U . . .
C11 C 0.2237(2) -0.0383(3) 0.44526(18) 0.0229(10) Uani 1 1 d . . . . .
C12 C 0.4190(2) -0.1729(4) 0.4221(2) 0.0410(13) Uani 1 1 d . . . . .
H12 H 0.3880 -0.2169 0.3942 0.049 Uiso 1 1 calc R U . . .
C13 C 0.4595(4) -0.2281(4) 0.4762(2) 0.087(2) Uani 1 1 d . . . . .
H13A H 0.4883 -0.1863 0.5054 0.130 Uiso 1 1 calc R U . . .
H13B H 0.4981 -0.2717 0.4599 0.130 Uiso 1 1 calc R U . . .
H13C H 0.4179 -0.2614 0.4978 0.130 Uiso 1 1 calc R U . . .
C14 C 0.4830(3) -0.1273(4) 0.3838(2) 0.0658(18) Uani 1 1 d . . . . .
H14A H 0.4563 -0.0965 0.3478 0.099 Uiso 1 1 calc R U . . .
H14B H 0.5205 -0.1738 0.3696 0.099 Uiso 1 1 calc R U . . .
H14C H 0.5132 -0.0822 0.4097 0.099 Uiso 1 1 calc R U . . .
C15 C 0.1349(2) -0.0367(3) 0.42337(19) 0.0288(11) Uani 1 1 d . . . . .
H15 H 0.1283 -0.0758 0.3852 0.035 Uiso 1 1 calc R U . . .
C16 C 0.0835(2) -0.0794(3) 0.4735(2) 0.0394(13) Uani 1 1 d . . . . .
H16A H 0.1010 -0.1427 0.4814 0.059 Uiso 1 1 calc R U . . .
H16B H 0.0261 -0.0789 0.4590 0.059 Uiso 1 1 calc R U . . .
H16C H 0.0906 -0.0439 0.5121 0.059 Uiso 1 1 calc R U . . .
C17 C 0.1035(3) 0.0592(3) 0.4063(2) 0.0454(13) Uani 1 1 d . . . . .
H17A H 0.1052 0.0977 0.4437 0.068 Uiso 1 1 calc R U . . .
H17B H 0.0474 0.0550 0.3889 0.068 Uiso 1 1 calc R U . . .
H17C H 0.1376 0.0864 0.3754 0.068 Uiso 1 1 calc R U . . .
C18 C 0.2337(2) -0.2700(3) 0.21198(18) 0.0233(10) Uani 1 1 d . . . . .
C19 C 0.1733(2) -0.2511(3) 0.16543(19) 0.0263(10) Uani 1 1 d . . . . .
C20 C 0.1874(3) -0.2784(3) 0.10534(19) 0.0340(12) Uani 1 1 d . . . . .
H20 H 0.1474 -0.2662 0.0729 0.041 Uiso 1 1 calc R U . . .
C21 C 0.2582(3) -0.3230(3) 0.0912(2) 0.0411(13) Uani 1 1 d . . . . .
H21 H 0.2675 -0.3391 0.0494 0.049 Uiso 1 1 calc R U . . .
C22 C 0.3148(3) -0.3438(3) 0.1387(2) 0.0369(12) Uani 1 1 d . . . . .
H22 H 0.3625 -0.3761 0.1292 0.044 Uiso 1 1 calc R U . . .
C23 C 0.3042(2) -0.3191(3) 0.19955(18) 0.0257(10) Uani 1 1 d . . . . .
C24 C 0.3666(2) -0.3486(3) 0.2505(2) 0.0331(11) Uani 1 1 d . . . . .
H24 H 0.3479 -0.3254 0.2910 0.040 Uiso 1 1 calc R U . . .
C25 C 0.4498(3) -0.3082(4) 0.2418(3) 0.0716(19) Uani 1 1 d . . . . .
H25A H 0.4715 -0.3331 0.2039 0.107 Uiso 1 1 calc R U . . .
H25B H 0.4863 -0.3239 0.2777 0.107 Uiso 1 1 calc R U . . .
H25C H 0.4454 -0.2415 0.2383 0.107 Uiso 1 1 calc R U . . .
C26 C 0.3710(3) -0.4528(4) 0.2547(3) 0.0675(17) Uani 1 1 d . . . . .
H26A H 0.3167 -0.4774 0.2605 0.101 Uiso 1 1 calc R U . . .
H26B H 0.4075 -0.4703 0.2902 0.101 Uiso 1 1 calc R U . . .
H26C H 0.3916 -0.4774 0.2163 0.101 Uiso 1 1 calc R U . . .
C27 C 0.0934(2) -0.2056(3) 0.17849(19) 0.0305(11) Uani 1 1 d . . . . .
H27 H 0.0985 -0.1802 0.2217 0.037 Uiso 1 1 calc R U . . .
C28 C 0.0248(2) -0.2767(3) 0.1760(2) 0.0466(14) Uani 1 1 d . . . . .
H28A H 0.0202 -0.3048 0.1346 0.070 Uiso 1 1 calc R U . . .
H28B H -0.0265 -0.2466 0.1844 0.070 Uiso 1 1 calc R U . . .
H28C H 0.0368 -0.3241 0.2074 0.070 Uiso 1 1 calc R U . . .
C29 C 0.0721(3) -0.1267(3) 0.1341(2) 0.0434(13) Uani 1 1 d . . . . .
H29A H 0.1174 -0.0832 0.1347 0.065 Uiso 1 1 calc R U . . .
H29B H 0.0233 -0.0957 0.1472 0.065 Uiso 1 1 calc R U . . .
H29C H 0.0621 -0.1507 0.0918 0.065 Uiso 1 1 calc R U . . .
C30 C 0.2229(2) 0.3277(3) 0.27741(18) 0.0225(10) Uani 1 1 d . . . . .
C31 C 0.2548(2) 0.3414(3) 0.33910(19) 0.0274(10) Uani 1 1 d . . . . .
C32 C 0.2218(3) 0.4104(3) 0.3741(2) 0.0331(11) Uani 1 1 d . . . . .
H32 H 0.2424 0.4200 0.4157 0.040 Uiso 1 1 calc R U . . .
C33 C 0.1599(3) 0.4653(3) 0.3501(2) 0.0340(11) Uani 1 1 d . . . . .
H33 H 0.1372 0.5110 0.3753 0.041 Uiso 1 1 calc R U . . .
C34 C 0.1309(3) 0.4536(3) 0.28941(19) 0.0315(11) Uani 1 1 d . . . . .
H34 H 0.0891 0.4926 0.2727 0.038 Uiso 1 1 calc R U . . .
C35 C 0.1616(2) 0.3862(3) 0.25230(18) 0.0249(10) Uani 1 1 d . . . . .
C36 C 0.3245(2) 0.2851(3) 0.3669(2) 0.0345(12) Uani 1 1 d . . . . .
H36 H 0.3357 0.2348 0.3370 0.041 Uiso 1 1 calc R U . . .
C37 C 0.3047(3) 0.2414(4) 0.4286(2) 0.0658(18) Uani 1 1 d . . . . .
H37A H 0.2954 0.2895 0.4591 0.099 Uiso 1 1 calc R U . . .
H37B H 0.3502 0.2029 0.4438 0.099 Uiso 1 1 calc R U . . .
H37C H 0.2558 0.2038 0.4224 0.099 Uiso 1 1 calc R U . . .
C38 C 0.4013(3) 0.3430(4) 0.3763(2) 0.0563(15) Uani 1 1 d . . . . .
H38A H 0.4141 0.3709 0.3366 0.084 Uiso 1 1 calc R U . . .
H38B H 0.4466 0.3040 0.3914 0.084 Uiso 1 1 calc R U . . .
H38C H 0.3925 0.3912 0.4069 0.084 Uiso 1 1 calc R U . . .
C39 C 0.1289(2) 0.3791(3) 0.18482(18) 0.0278(11) Uani 1 1 d . . . . .
H39 H 0.1583 0.3280 0.1648 0.033 Uiso 1 1 calc R U . . .
C40 C 0.0389(2) 0.3557(3) 0.18095(19) 0.0398(13) Uani 1 1 d . . . . .
H40A H 0.0086 0.4045 0.2005 0.060 Uiso 1 1 calc R U . . .
H40B H 0.0304 0.2978 0.2027 0.060 Uiso 1 1 calc R U . . .
H40C H 0.0198 0.3496 0.1372 0.060 Uiso 1 1 calc R U . . .
C41 C 0.1450(3) 0.4666(3) 0.1491(2) 0.0470(13) Uani 1 1 d . . . . .
H41A H 0.1162 0.5177 0.1675 0.071 Uiso 1 1 calc R U . . .
H41B H 0.1257 0.4591 0.1055 0.071 Uiso 1 1 calc R U . . .
H41C H 0.2034 0.4793 0.1513 0.071 Uiso 1 1 calc R U . . .
C42 C 0.2318(2) 0.0872(3) 0.10364(18) 0.0247(10) Uani 1 1 d . . . . .
C43 C 0.1574(2) 0.0926(3) 0.06896(19) 0.0287(11) Uani 1 1 d . . . . .
C44 C 0.1398(3) 0.0266(3) 0.0228(2) 0.0355(12) Uani 1 1 d . . . . .
H44 H 0.0897 0.0293 -0.0010 0.043 Uiso 1 1 calc R U . . .
C45 C 0.1941(3) -0.0418(3) 0.0117(2) 0.0401(12) Uani 1 1 d . . . . .
H45 H 0.1809 -0.0867 -0.0191 0.048 Uiso 1 1 calc R U . . .
C46 C 0.2674(3) -0.0454(3) 0.0449(2) 0.0373(12) Uani 1 1 d . . . . .
H46 H 0.3049 -0.0924 0.0360 0.045 Uiso 1 1 calc R U . . .
C47 C 0.2882(3) 0.0179(3) 0.0912(2) 0.0307(11) Uani 1 1 d . . . . .
C48 C 0.0975(2) 0.1682(3) 0.07684(19) 0.0299(11) Uani 1 1 d . . . . .
H48 H 0.1166 0.2043 0.1143 0.036 Uiso 1 1 calc R U . . .
C49 C 0.0133(3) 0.1335(4) 0.0881(3) 0.0656(18) Uani 1 1 d . . . . .
H49A H -0.0077 0.0987 0.0517 0.098 Uiso 1 1 calc R U . . .
H49B H -0.0226 0.1856 0.0950 0.098 Uiso 1 1 calc R U . . .
H49C H 0.0156 0.0938 0.1249 0.098 Uiso 1 1 calc R U . . .
C50 C 0.0955(4) 0.2324(4) 0.0214(2) 0.078(2) Uani 1 1 d . . . . .
H50A H 0.1496 0.2584 0.0172 0.117 Uiso 1 1 calc R U . . .
H50B H 0.0567 0.2818 0.0277 0.117 Uiso 1 1 calc R U . . .
H50C H 0.0788 0.1984 -0.0164 0.117 Uiso 1 1 calc R U . . .
C51 C 0.3705(2) 0.0114(3) 0.1253(2) 0.0355(12) Uani 1 1 d . . . . .
H51 H 0.3722 0.0572 0.1600 0.043 Uiso 1 1 calc R U . . .
C52 C 0.4381(3) 0.0353(4) 0.0821(2) 0.0518(15) Uani 1 1 d . . . . .
H52A H 0.4407 -0.0116 0.0498 0.078 Uiso 1 1 calc R U . . .
H52B H 0.4902 0.0380 0.1063 0.078 Uiso 1 1 calc R U . . .
H52C H 0.4267 0.0950 0.0626 0.078 Uiso 1 1 calc R U . . .
C53 C 0.3856(3) -0.0837(3) 0.1539(2) 0.0492(14) Uani 1 1 d . . . . .
H53A H 0.3411 -0.0993 0.1803 0.074 Uiso 1 1 calc R U . . .
H53B H 0.4369 -0.0833 0.1792 0.074 Uiso 1 1 calc R U . . .
H53C H 0.3884 -0.1291 0.1206 0.074 Uiso 1 1 calc R 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
S1 C1 1.739(4) . ?
S1 P1 2.2774(16) . ?
S2 C1 1.625(4) . ?
P1 N2 1.663(3) . ?
P1 N1 1.670(3) . ?
P2 N3 1.683(3) . ?
P2 N4 1.710(3) . ?
P2 C1 1.895(4) . ?
N1 C6 1.446(5) . ?
N1 C2 1.461(5) . ?
N2 C18 1.440(5) . ?
N2 C3 1.461(5) . ?
N3 C30 1.432(5) . ?
N3 C4 1.459(5) . ?
N4 C42 1.433(5) . ?
N4 C5 1.463(5) . ?
C2 C3 1.501(5) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C5 1.514(6) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 C11 1.397(5) . ?
C6 C7 1.402(5) . ?
C7 C8 1.394(6) . ?
C7 C12 1.503(6) . ?
C8 C9 1.364(6) . ?
C8 H8 0.9500 . ?
C9 C10 1.375(5) . ?
C9 H9 0.9500 . ?
C10 C11 1.392(5) . ?
C10 H10 0.9500 . ?
C11 C15 1.514(5) . ?
C12 C14 1.528(6) . ?
C12 C13 1.538(6) . ?
C12 H12 1.0000 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C17 1.532(6) . ?
C15 C16 1.542(5) . ?
C15 H15 1.0000 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C19 1.400(5) . ?
C18 C23 1.405(5) . ?
C19 C20 1.385(5) . ?
C19 C27 1.518(5) . ?
C20 C21 1.386(6) . ?
C20 H20 0.9500 . ?
C21 C22 1.380(6) . ?
C21 H21 0.9500 . ?
C22 C23 1.378(5) . ?
C22 H22 0.9500 . ?
C23 C24 1.524(5) . ?
C24 C25 1.516(6) . ?
C24 C26 1.526(6) . ?
C24 H24 1.0000 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C29 1.524(6) . ?
C27 C28 1.536(6) . ?
C27 H27 1.0000 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 C35 1.409(5) . ?
C30 C31 1.414(5) . ?
C31 C32 1.388(6) . ?
C31 C36 1.510(5) . ?
C32 C33 1.376(6) . ?
C32 H32 0.9500 . ?
C33 C34 1.376(6) . ?
C33 H33 0.9500 . ?
C34 C35 1.381(5) . ?
C34 H34 0.9500 . ?
C35 C39 1.524(5) . ?
C36 C37 1.523(6) . ?
C36 C38 1.528(6) . ?
C36 H36 1.0000 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 C40 1.521(5) . ?
C39 C41 1.523(6) . ?
C39 H39 1.0000 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 C43 1.403(5) . ?
C42 C47 1.411(5) . ?
C43 C44 1.402(6) . ?
C43 C48 1.499(6) . ?
C44 C45 1.372(6) . ?
C44 H44 0.9500 . ?
C45 C46 1.371(6) . ?
C45 H45 0.9500 . ?
C46 C47 1.389(6) . ?
C46 H46 0.9500 . ?
C47 C51 1.510(6) . ?
C48 C49 1.511(6) . ?
C48 C50 1.515(6) . ?
C48 H48 1.0000 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 C52 1.533(5) . ?
C51 C53 1.534(6) . ?
C51 H51 1.0000 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 S1 P1 99.48(15) . . ?
N2 P1 N1 90.71(16) . . ?
N2 P1 S1 102.12(12) . . ?
N1 P1 S1 104.05(12) . . ?
N3 P2 N4 91.47(16) . . ?
N3 P2 C1 105.86(17) . . ?
N4 P2 C1 99.93(17) . . ?
C6 N1 C2 120.8(3) . . ?
C6 N1 P1 123.3(3) . . ?
C2 N1 P1 115.8(3) . . ?
C18 N2 C3 123.8(3) . . ?
C18 N2 P1 120.2(3) . . ?
C3 N2 P1 115.9(3) . . ?
C30 N3 C4 120.1(3) . . ?
C30 N3 P2 123.8(2) . . ?
C4 N3 P2 114.3(3) . . ?
C42 N4 C5 120.4(3) . . ?
C42 N4 P2 124.9(3) . . ?
C5 N4 P2 114.2(3) . . ?
S2 C1 S1 124.8(3) . . ?
S2 C1 P2 128.3(2) . . ?
S1 C1 P2 106.9(2) . . ?
N1 C2 C3 106.4(3) . . ?
N1 C2 H2A 110.4 . . ?
C3 C2 H2A 110.4 . . ?
N1 C2 H2B 110.4 . . ?
C3 C2 H2B 110.4 . . ?
H2A C2 H2B 108.6 . . ?
N2 C3 C2 105.3(3) . . ?
N2 C3 H3A 110.7 . . ?
C2 C3 H3A 110.7 . . ?
N2 C3 H3B 110.7 . . ?
C2 C3 H3B 110.7 . . ?
H3A C3 H3B 108.8 . . ?
N3 C4 C5 106.4(3) . . ?
N3 C4 H4A 110.5 . . ?
C5 C4 H4A 110.5 . . ?
N3 C4 H4B 110.5 . . ?
C5 C4 H4B 110.5 . . ?
H4A C4 H4B 108.6 . . ?
N4 C5 C4 107.0(3) . . ?
N4 C5 H5A 110.3 . . ?
C4 C5 H5A 110.3 . . ?
N4 C5 H5B 110.3 . . ?
C4 C5 H5B 110.3 . . ?
H5A C5 H5B 108.6 . . ?
C11 C6 C7 121.7(4) . . ?
C11 C6 N1 119.1(3) . . ?
C7 C6 N1 119.1(3) . . ?
C8 C7 C6 117.2(4) . . ?
C8 C7 C12 120.3(4) . . ?
C6 C7 C12 122.5(4) . . ?
C9 C8 C7 121.9(4) . . ?
C9 C8 H8 119.0 . . ?
C7 C8 H8 119.0 . . ?
C8 C9 C10 119.9(4) . . ?
C8 C9 H9 120.0 . . ?
C10 C9 H9 120.0 . . ?
C9 C10 C11 121.1(4) . . ?
C9 C10 H10 119.4 . . ?
C11 C10 H10 119.4 . . ?
C10 C11 C6 118.0(4) . . ?
C10 C11 C15 119.6(4) . . ?
C6 C11 C15 122.4(4) . . ?
C7 C12 C14 111.6(4) . . ?
C7 C12 C13 111.3(4) . . ?
C14 C12 C13 110.7(4) . . ?
C7 C12 H12 107.7 . . ?
C14 C12 H12 107.7 . . ?
C13 C12 H12 107.7 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C11 C15 C17 113.4(4) . . ?
C11 C15 C16 109.7(3) . . ?
C17 C15 C16 110.2(3) . . ?
C11 C15 H15 107.8 . . ?
C17 C15 H15 107.8 . . ?
C16 C15 H15 107.8 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C19 C18 C23 121.9(4) . . ?
C19 C18 N2 120.2(3) . . ?
C23 C18 N2 117.9(4) . . ?
C20 C19 C18 117.5(4) . . ?
C20 C19 C27 119.5(4) . . ?
C18 C19 C27 123.0(4) . . ?
C19 C20 C21 121.8(4) . . ?
C19 C20 H20 119.1 . . ?
C21 C20 H20 119.1 . . ?
C22 C21 C20 119.1(4) . . ?
C22 C21 H21 120.5 . . ?
C20 C21 H21 120.5 . . ?
C23 C22 C21 121.9(4) . . ?
C23 C22 H22 119.1 . . ?
C21 C22 H22 119.1 . . ?
C22 C23 C18 117.7(4) . . ?
C22 C23 C24 119.5(4) . . ?
C18 C23 C24 122.8(4) . . ?
C25 C24 C23 112.5(4) . . ?
C25 C24 C26 110.8(4) . . ?
C23 C24 C26 110.7(4) . . ?
C25 C24 H24 107.5 . . ?
C23 C24 H24 107.5 . . ?
C26 C24 H24 107.5 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C19 C27 C29 112.7(4) . . ?
C19 C27 C28 110.2(4) . . ?
C29 C27 C28 110.2(4) . . ?
C19 C27 H27 107.8 . . ?
C29 C27 H27 107.8 . . ?
C28 C27 H27 107.8 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C35 C30 C31 119.7(4) . . ?
C35 C30 N3 120.4(4) . . ?
C31 C30 N3 119.8(4) . . ?
C32 C31 C30 118.4(4) . . ?
C32 C31 C36 119.6(4) . . ?
C30 C31 C36 122.0(4) . . ?
C33 C32 C31 121.7(4) . . ?
C33 C32 H32 119.1 . . ?
C31 C32 H32 119.1 . . ?
C32 C33 C34 119.6(4) . . ?
C32 C33 H33 120.2 . . ?
C34 C33 H33 120.2 . . ?
C33 C34 C35 121.3(4) . . ?
C33 C34 H34 119.4 . . ?
C35 C34 H34 119.4 . . ?
C34 C35 C30 119.2(4) . . ?
C34 C35 C39 118.6(4) . . ?
C30 C35 C39 122.2(4) . . ?
C31 C36 C37 112.2(4) . . ?
C31 C36 C38 111.0(4) . . ?
C37 C36 C38 109.5(4) . . ?
C31 C36 H36 108.0 . . ?
C37 C36 H36 108.0 . . ?
C38 C36 H36 108.0 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C40 C39 C41 111.0(4) . . ?
C40 C39 C35 111.1(3) . . ?
C41 C39 C35 111.2(4) . . ?
C40 C39 H39 107.8 . . ?
C41 C39 H39 107.8 . . ?
C35 C39 H39 107.8 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C39 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C43 C42 C47 120.4(4) . . ?
C43 C42 N4 120.1(4) . . ?
C47 C42 N4 119.5(4) . . ?
C44 C43 C42 118.6(4) . . ?
C44 C43 C48 118.3(4) . . ?
C42 C43 C48 123.0(4) . . ?
C45 C44 C43 120.8(4) . . ?
C45 C44 H44 119.6 . . ?
C43 C44 H44 119.6 . . ?
C46 C45 C44 120.2(4) . . ?
C46 C45 H45 119.9 . . ?
C44 C45 H45 119.9 . . ?
C45 C46 C47 121.5(4) . . ?
C45 C46 H46 119.2 . . ?
C47 C46 H46 119.2 . . ?
C46 C47 C42 118.4(4) . . ?
C46 C47 C51 119.1(4) . . ?
C42 C47 C51 122.5(4) . . ?
C43 C48 C49 113.0(4) . . ?
C43 C48 C50 110.6(4) . . ?
C49 C48 C50 110.7(4) . . ?
C43 C48 H48 107.4 . . ?
C49 C48 H48 107.4 . . ?
C50 C48 H48 107.4 . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C48 C50 H50A 109.5 . . ?
C48 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C48 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C47 C51 C52 110.9(4) . . ?
C47 C51 C53 111.9(4) . . ?
C52 C51 C53 110.0(4) . . ?
C47 C51 H51 108.0 . . ?
C52 C51 H51 108.0 . . ?
C53 C51 H51 108.0 . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C51 C53 H53A 109.5 . . ?
C51 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C51 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?

_refine_diff_density_max         0.412
_refine_diff_density_min         -0.306
_refine_diff_density_rms         0.071

####################################################################### 
# 
# 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_NG128_0m
_database_code_depnum_ccdc_archive 'CCDC 1480971'
_audit_update_record             
;
2016-07-14 deposited with the CCDC.
2016-07-15 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            'C59 H81 N5 P2 S'
_chemical_formula_weight         954.28

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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   12.751(6)
_cell_length_b                   13.140(6)
_cell_length_c                   17.906(9)
_cell_angle_alpha                86.729(7)
_cell_angle_beta                 85.693(8)
_cell_angle_gamma                65.164(7)
_cell_volume                     2714(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    798
_cell_measurement_theta_min      2.29
_cell_measurement_theta_max      18.42

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          .118
_exptl_crystal_size_mid          .113
_exptl_crystal_size_min          .087
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.168
_exptl_crystal_F_000             1032
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_absorpt_coefficient_mu    0.161
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_correction_T_min  0.5617
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   '(SADABS: Bruker; 2008)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Siemens/Bruker APEXII'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            18107
_diffrn_reflns_av_unetI/netI     0.4812
_diffrn_reflns_av_R_equivalents  0.2306
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.874
_diffrn_reflns_theta_max         24.997
_diffrn_reflns_theta_full        24.997
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measured_fraction_theta_full 0.980
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_Laue_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_point_group_measured_fraction_full 0.980
_reflns_number_total             9374
_reflns_number_gt                2618
_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)+(0.0799P)²] 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         9374
_refine_ls_number_parameters     620
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.3317
_refine_ls_R_factor_gt           0.1097
_refine_ls_wR_factor_ref         0.3029
_refine_ls_wR_factor_gt          0.1989
_refine_ls_goodness_of_fit_ref   0.947
_refine_ls_restrained_S_all      0.947
_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
S1 S 0.7200(2) 0.0847(2) 0.24854(15) 0.0292(7) Uani 1 1 d . . . . .
P1 P 0.4827(2) 0.2546(2) 0.32233(16) 0.0269(8) Uani 1 1 d . . . . .
P2 P 0.7420(2) 0.0039(2) 0.13942(16) 0.0274(7) Uani 1 1 d . . . . .
N1 N 0.5854(6) 0.2660(6) 0.3741(5) 0.025(2) Uani 1 1 d . . . . .
N2 N 0.4727(6) 0.1554(6) 0.3853(4) 0.021(2) Uani 1 1 d . . . . .
N3 N 0.8028(7) 0.0708(6) 0.0804(5) 0.027(2) Uani 1 1 d . . . . .
N4 N 0.8745(7) -0.1011(7) 0.1514(5) 0.029(2) Uani 1 1 d . . . . .
N5 N 0.5357(7) 0.1958(7) 0.1732(5) 0.031(2) Uani 1 1 d . . . . .
C1 C 0.5975(9) 0.2055(8) 0.4467(5) 0.027(3) Uani 1 1 d . . . . .
H1A H 0.5436 0.2545 0.4856 0.033 Uiso 1 1 calc R U . . .
H1B H 0.6776 0.1783 0.4628 0.033 Uiso 1 1 calc R U . . .
C2 C 0.5677(8) 0.1072(8) 0.4333(6) 0.030(3) Uani 1 1 d . . . . .
H2A H 0.6341 0.0454 0.4085 0.036 Uiso 1 1 calc R U . . .
H2B H 0.5445 0.0782 0.4809 0.036 Uiso 1 1 calc R U . . .
C3 C 0.9249(8) 0.0388(8) 0.0948(6) 0.028(3) Uani 1 1 d . . . . .
H3A H 0.9316 0.0798 0.1376 0.034 Uiso 1 1 calc R U . . .
H3B H 0.9670 0.0542 0.0501 0.034 Uiso 1 1 calc R U . . .
C4 C 0.9719(9) -0.0876(8) 0.1131(6) 0.032(3) Uani 1 1 d . . . . .
H4A H 0.9972 -0.1312 0.0667 0.039 Uiso 1 1 calc R U . . .
H4B H 1.0379 -0.1119 0.1457 0.039 Uiso 1 1 calc R U . . .
C9 C 0.5744(8) 0.1744(8) 0.2403(6) 0.029(3) Uani 1 1 d . . . . .
C11 C 0.4161(10) 0.2586(9) 0.1637(6) 0.036(3) Uani 1 1 d . . . . .
C12 C 0.3823(10) 0.3509(10) 0.1143(6) 0.043(3) Uani 1 1 d . . . . .
H12 H 0.4386 0.3684 0.0855 0.051 Uiso 1 1 calc R U . . .
C13 C 0.2643(12) 0.4176(11) 0.1077(8) 0.061(4) Uani 1 1 d . . . . .
H13 H 0.2401 0.4839 0.0769 0.073 Uiso 1 1 calc R U . . .
C14 C 0.1830(11) 0.3877(11) 0.1455(7) 0.052(4) Uani 1 1 d . . . . .
H14 H 0.1030 0.4326 0.1401 0.063 Uiso 1 1 calc R U . . .
C15 C 0.2175(10) 0.2934(10) 0.1910(7) 0.046(3) Uani 1 1 d . . . . .
H15 H 0.1614 0.2719 0.2162 0.055 Uiso 1 1 calc R U . . .
C16 C 0.3340(9) 0.2292(8) 0.2003(6) 0.033(3) Uani 1 1 d . . . . .
H16 H 0.3574 0.1643 0.2324 0.040 Uiso 1 1 calc R U . . .
C23 C 0.6176(8) 0.3583(8) 0.3676(6) 0.027(3) Uani 1 1 d . . . . .
C24 C 0.5322(9) 0.4725(8) 0.3644(6) 0.030(3) Uani 1 1 d . . . . .
C25 C 0.5716(10) 0.5560(8) 0.3544(6) 0.041(3) Uani 1 1 d . . . . .
H25A H 0.5163 0.6315 0.3489 0.049 Uiso 1 1 calc R U . . .
C26 C 0.6859(10) 0.5349(9) 0.3520(7) 0.050(4) Uani 1 1 d . . . . .
H26A H 0.7095 0.5947 0.3468 0.060 Uiso 1 1 calc R U . . .
C27 C 0.7682(9) 0.4231(9) 0.3573(7) 0.045(3) Uani 1 1 d . . . . .
H27A H 0.8480 0.4078 0.3557 0.054 Uiso 1 1 calc R U . . .
C28 C 0.7361(9) 0.3348(8) 0.3649(6) 0.030(3) Uani 1 1 d . . . . .
C29 C 0.4042(8) 0.5028(8) 0.3712(6) 0.031(3) Uani 1 1 d . . . . .
H29A H 0.3924 0.4341 0.3874 0.037 Uiso 1 1 calc R U . . .
C30 C 0.3515(9) 0.5446(8) 0.2942(6) 0.043(3) Uani 1 1 d . . . . .
H30A H 0.3913 0.4865 0.2573 0.064 Uiso 1 1 calc R U . . .
H30B H 0.3610 0.6130 0.2782 0.064 Uiso 1 1 calc R U . . .
H30C H 0.2690 0.5608 0.2986 0.064 Uiso 1 1 calc R U . . .
C31 C 0.3438(9) 0.5918(8) 0.4292(6) 0.046(3) Uani 1 1 d . . . . .
H31A H 0.2620 0.6057 0.4356 0.069 Uiso 1 1 calc R U . . .
H31B H 0.3502 0.6614 0.4123 0.069 Uiso 1 1 calc R U . . .
H31C H 0.3803 0.5659 0.4770 0.069 Uiso 1 1 calc R U . . .
C32 C 0.8317(9) 0.2166(9) 0.3716(6) 0.036(3) Uani 1 1 d . . . . .
H32 H 0.7963 0.1621 0.3682 0.044 Uiso 1 1 calc R U . . .
C33 C 0.9272(9) 0.1928(9) 0.3077(6) 0.045(3) Uani 1 1 d . . . . .
H33A H 0.8915 0.2122 0.2593 0.068 Uiso 1 1 calc R U . . .
H33B H 0.9803 0.1131 0.3093 0.068 Uiso 1 1 calc R U . . .
H33C H 0.9702 0.2382 0.3141 0.068 Uiso 1 1 calc R U . . .
C34 C 0.8846(9) 0.1978(8) 0.4469(6) 0.041(3) Uani 1 1 d . . . . .
H34A H 0.9513 0.1247 0.4481 0.061 Uiso 1 1 calc R U . . .
H34B H 0.8269 0.1994 0.4867 0.061 Uiso 1 1 calc R U . . .
H34C H 0.9099 0.2571 0.4545 0.061 Uiso 1 1 calc R U . . .
C35 C 0.3847(8) 0.1162(8) 0.3869(6) 0.028(3) Uani 1 1 d . . . . .
C36 C 0.4129(8) 0.0060(8) 0.3614(6) 0.028(3) Uani 1 1 d . . . . .
C37 C 0.3312(8) -0.0354(9) 0.3703(6) 0.037(3) Uani 1 1 d . . . . .
H37A H 0.3490 -0.1084 0.3535 0.044 Uiso 1 1 calc R U . . .
C38 C 0.2234(10) 0.0261(10) 0.4031(6) 0.042(3) Uani 1 1 d . . . . .
H38A H 0.1679 -0.0047 0.4095 0.050 Uiso 1 1 calc R U . . .
C39 C 0.1958(9) 0.1333(9) 0.4270(6) 0.036(3) Uani 1 1 d . . . . .
H39A H 0.1209 0.1751 0.4494 0.044 Uiso 1 1 calc R U . . .
C40 C 0.2733(8) 0.1808(8) 0.4193(6) 0.029(3) Uani 1 1 d . . . . .
C41 C 0.5286(8) -0.0612(8) 0.3231(6) 0.030(3) Uani 1 1 d . . . . .
H41A H 0.5693 -0.0108 0.3132 0.035 Uiso 1 1 calc R U . . .
C42 C 0.5198(9) -0.1047(9) 0.2497(6) 0.043(3) Uani 1 1 d . . . . .
H42A H 0.4781 -0.0416 0.2158 0.065 Uiso 1 1 calc R U . . .
H42B H 0.4778 -0.1525 0.2575 0.065 Uiso 1 1 calc R U . . .
H42C H 0.5976 -0.1486 0.2277 0.065 Uiso 1 1 calc R U . . .
C43 C 0.6027(9) -0.1585(8) 0.3726(6) 0.042(3) Uani 1 1 d . . . . .
H43A H 0.6780 -0.2000 0.3465 0.063 Uiso 1 1 calc R U . . .
H43B H 0.5640 -0.2086 0.3841 0.063 Uiso 1 1 calc R U . . .
H43C H 0.6140 -0.1299 0.4193 0.063 Uiso 1 1 calc R U . . .
C44 C 0.2398(9) 0.2998(8) 0.4448(6) 0.034(3) Uani 1 1 d . . . . .
H44A H 0.3119 0.3083 0.4545 0.041 Uiso 1 1 calc R U . . .
C45 C 0.1779(9) 0.3835(8) 0.3818(6) 0.044(3) Uani 1 1 d . . . . .
H45A H 0.2304 0.3701 0.3370 0.065 Uiso 1 1 calc R U . . .
H45B H 0.1548 0.4602 0.3981 0.065 Uiso 1 1 calc R U . . .
H45C H 0.1090 0.3734 0.3702 0.065 Uiso 1 1 calc R U . . .
C46 C 0.1594(9) 0.3311(9) 0.5143(6) 0.044(3) Uani 1 1 d . . . . .
H46A H 0.1908 0.2731 0.5535 0.066 Uiso 1 1 calc R U . . .
H46B H 0.0830 0.3375 0.5025 0.066 Uiso 1 1 calc R U . . .
H46C H 0.1523 0.4031 0.5318 0.066 Uiso 1 1 calc R U . . .
C47 C 0.7422(9) 0.1607(9) 0.0272(6) 0.035(3) Uani 1 1 d . . . . .
C48 C 0.7181(9) 0.2723(9) 0.0452(6) 0.037(3) Uani 1 1 d . . . . .
C49 C 0.6625(10) 0.3539(10) -0.0090(7) 0.056(4) Uani 1 1 d . . . . .
H49A H 0.6474 0.4296 -0.0007 0.067 Uiso 1 1 calc R U . . .
C50 C 0.6290(12) 0.3295(11) -0.0733(8) 0.071(5) Uani 1 1 d . . . . .
H50A H 0.5878 0.3881 -0.1078 0.086 Uiso 1 1 calc R U . . .
C51 C 0.6546(10) 0.2203(11) -0.0885(7) 0.054(4) Uani 1 1 d . . . . .
H51A H 0.6313 0.2040 -0.1338 0.065 Uiso 1 1 calc R U . . .
C52 C 0.7134(8) 0.1338(9) -0.0396(6) 0.033(3) Uani 1 1 d . . . . .
C53 C 0.7519(9) 0.3028(9) 0.1153(6) 0.036(3) Uani 1 1 d . . . . .
H53A H 0.7723 0.2368 0.1510 0.044 Uiso 1 1 calc R U . . .
C54 C 0.6566(9) 0.4028(8) 0.1538(6) 0.044(3) Uani 1 1 d . . . . .
H54A H 0.5849 0.3919 0.1586 0.066 Uiso 1 1 calc R U . . .
H54B H 0.6440 0.4714 0.1239 0.066 Uiso 1 1 calc R U . . .
H54C H 0.6795 0.4096 0.2036 0.066 Uiso 1 1 calc R U . . .
C55 C 0.8594(10) 0.3275(9) 0.1012(6) 0.050(4) Uani 1 1 d . . . . .
H55A H 0.9240 0.2610 0.0810 0.075 Uiso 1 1 calc R U . . .
H55B H 0.8800 0.3464 0.1485 0.075 Uiso 1 1 calc R U . . .
H55C H 0.8426 0.3906 0.0653 0.075 Uiso 1 1 calc R U . . .
C56 C 0.7384(10) 0.0125(9) -0.0571(6) 0.042(3) Uani 1 1 d . . . . .
H56A H 0.7973 -0.0388 -0.0225 0.050 Uiso 1 1 calc R U . . .
C57 C 0.7868(9) -0.0171(10) -0.1381(6) 0.048(3) Uani 1 1 d . . . . .
H57A H 0.8577 -0.0052 -0.1468 0.057 Uiso 1 1 calc R U . . .
H57B H 0.7293 0.0310 -0.1729 0.057 Uiso 1 1 calc R U . . .
H57C H 0.8043 -0.0958 -0.1462 0.057 Uiso 1 1 calc R U . . .
C58 C 0.6285(10) -0.0062(11) -0.0426(7) 0.061(4) Uani 1 1 d . . . . .
H58A H 0.6013 0.0076 0.0101 0.091 Uiso 1 1 calc R U . . .
H58B H 0.6449 -0.0838 -0.0538 0.091 Uiso 1 1 calc R U . . .
H58C H 0.5687 0.0453 -0.0748 0.091 Uiso 1 1 calc R U . . .
C59 C 0.8934(8) -0.2022(8) 0.1954(6) 0.025(3) Uani 1 1 d . . . . .
C60 C 0.9476(8) -0.2219(8) 0.2614(6) 0.028(3) Uani 1 1 d . . . . .
C61 C 0.9688(9) -0.3229(9) 0.3010(6) 0.041(3) Uani 1 1 d . . . . .
H61A H 1.0087 -0.3391 0.3459 0.050 Uiso 1 1 calc R U . . .
C62 C 0.9330(10) -0.3983(9) 0.2759(7) 0.044(3) Uani 1 1 d . . . . .
H62A H 0.9466 -0.4657 0.3041 0.052 Uiso 1 1 calc R U . . .
C63 C 0.8776(9) -0.3779(9) 0.2105(7) 0.046(3) Uani 1 1 d . . . . .
H63A H 0.8511 -0.4304 0.1947 0.055 Uiso 1 1 calc R U . . .
C64 C 0.8591(9) -0.2804(8) 0.1664(6) 0.029(3) Uani 1 1 d . . . . .
C65 C 0.9819(8) -0.1369(8) 0.2935(6) 0.032(3) Uani 1 1 d . . . . .
H65A H 0.9503 -0.0670 0.2614 0.039 Uiso 1 1 calc R U . . .
C66 C 0.9293(10) -0.1058(8) 0.3744(6) 0.045(3) Uani 1 1 d . . . . .
H66A H 0.8451 -0.0800 0.3751 0.067 Uiso 1 1 calc R U . . .
H66B H 0.9476 -0.0457 0.3913 0.067 Uiso 1 1 calc R U . . .
H66C H 0.9620 -0.1718 0.4078 0.067 Uiso 1 1 calc R U . . .
C67 C 1.1135(9) -0.1758(9) 0.2930(6) 0.048(3) Uani 1 1 d . . . . .
H67A H 1.1480 -0.2007 0.2429 0.073 Uiso 1 1 calc R U . . .
H67B H 1.1458 -0.2380 0.3294 0.073 Uiso 1 1 calc R U . . .
H67C H 1.1307 -0.1133 0.3065 0.073 Uiso 1 1 calc R U . . .
C68 C 0.8090(11) -0.2686(9) 0.0924(7) 0.049(4) Uani 1 1 d . . . . .
H68A H 0.7754 -0.1866 0.0792 0.059 Uiso 1 1 calc R U . . .
C69 C 0.9004(13) -0.3234(15) 0.0328(8) 0.109(7) Uani 1 1 d . . . . .
H69A H 0.8674 -0.3015 -0.0164 0.131 Uiso 1 1 calc R U . . .
H69B H 0.9307 -0.4051 0.0398 0.131 Uiso 1 1 calc R U . . .
H69C H 0.9633 -0.2997 0.0355 0.131 Uiso 1 1 calc R U . . .
C70 C 0.7107(10) -0.3052(10) 0.0886(7) 0.066(4) Uani 1 1 d . . . . .
H70A H 0.6537 -0.2734 0.1303 0.098 Uiso 1 1 calc R U . . .
H70B H 0.7418 -0.3872 0.0919 0.098 Uiso 1 1 calc R U . . .
H70C H 0.6735 -0.2783 0.0410 0.098 Uiso 1 1 calc R 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
S1 C9 1.744(9) . ?
S1 P2 2.220(4) . ?
P1 N2 1.713(8) . ?
P1 N1 1.721(8) . ?
P1 C9 1.876(10) . ?
P2 N3 1.683(9) . ?
P2 N4 1.693(8) . ?
N1 C23 1.431(12) . ?
N1 C1 1.468(12) . ?
N2 C35 1.416(12) . ?
N2 C2 1.435(11) . ?
N3 C47 1.455(12) . ?
N3 C3 1.471(11) . ?
N4 C59 1.443(12) . ?
N4 C4 1.445(12) . ?
N5 C9 1.303(11) . ?
N5 C11 1.415(12) . ?
C1 C2 1.527(13) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.534(13) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C11 C16 1.372(15) . ?
C11 C12 1.392(15) . ?
C12 C13 1.397(15) . ?
C12 H12 0.9500 . ?
C13 C14 1.376(17) . ?
C13 H13 0.9500 . ?
C14 C15 1.369(16) . ?
C14 H14 0.9500 . ?
C15 C16 1.384(13) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C23 C28 1.407(13) . ?
C23 C24 1.437(12) . ?
C24 C25 1.383(14) . ?
C24 C29 1.506(13) . ?
C25 C26 1.363(14) . ?
C25 H25A 0.9500 . ?
C26 C27 1.405(13) . ?
C26 H26A 0.9500 . ?
C27 C28 1.380(14) . ?
C27 H27A 0.9500 . ?
C28 C32 1.524(12) . ?
C29 C31 1.517(12) . ?
C29 C30 1.547(13) . ?
C29 H29A 1.0000 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 C34 1.514(13) . ?
C32 C33 1.551(14) . ?
C32 H32 1.0000 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C40 1.412(12) . ?
C35 C36 1.430(13) . ?
C36 C37 1.361(14) . ?
C36 C41 1.499(13) . ?
C37 C38 1.374(13) . ?
C37 H37A 0.9500 . ?
C38 C39 1.385(13) . ?
C38 H38A 0.9500 . ?
C39 C40 1.368(13) . ?
C39 H39A 0.9500 . ?
C40 C44 1.526(13) . ?
C41 C42 1.493(12) . ?
C41 C43 1.515(13) . ?
C41 H41A 1.0000 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 C46 1.510(14) . ?
C44 C45 1.539(13) . ?
C44 H44A 1.0000 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 C52 1.385(13) . ?
C47 C48 1.418(14) . ?
C48 C49 1.393(14) . ?
C48 C53 1.485(13) . ?
C49 C50 1.357(15) . ?
C49 H49A 0.9500 . ?
C50 C51 1.370(16) . ?
C50 H50A 0.9500 . ?
C51 C52 1.375(14) . ?
C51 H51A 0.9500 . ?
C52 C56 1.534(14) . ?
C53 C54 1.521(13) . ?
C53 C55 1.535(14) . ?
C53 H53A 1.0000 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 C58 1.522(15) . ?
C56 C57 1.538(14) . ?
C56 H56A 1.0000 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 C60 1.371(12) . ?
C59 C64 1.410(13) . ?
C60 C61 1.400(14) . ?
C60 C65 1.512(13) . ?
C61 C62 1.362(14) . ?
C61 H61A 0.9500 . ?
C62 C63 1.368(13) . ?
C62 H62A 0.9500 . ?
C63 C64 1.407(14) . ?
C63 H63A 0.9500 . ?
C64 C68 1.487(13) . ?
C65 C67 1.535(13) . ?
C65 C66 1.551(13) . ?
C65 H65A 1.0000 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C68 C69 1.488(16) . ?
C68 C70 1.526(15) . ?
C68 H68A 1.0000 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C9 S1 P2 95.5(4) . . ?
N2 P1 N1 90.0(4) . . ?
N2 P1 C9 105.5(4) . . ?
N1 P1 C9 101.2(4) . . ?
N3 P2 N4 89.7(4) . . ?
N3 P2 S1 104.5(3) . . ?
N4 P2 S1 97.6(3) . . ?
C23 N1 C1 117.8(8) . . ?
C23 N1 P1 124.2(7) . . ?
C1 N1 P1 112.5(6) . . ?
C35 N2 C2 121.6(8) . . ?
C35 N2 P1 124.1(6) . . ?
C2 N2 P1 114.0(7) . . ?
C47 N3 C3 121.6(9) . . ?
C47 N3 P2 125.8(7) . . ?
C3 N3 P2 112.1(6) . . ?
C59 N4 C4 119.7(8) . . ?
C59 N4 P2 123.6(7) . . ?
C4 N4 P2 116.7(7) . . ?
C9 N5 C11 120.0(8) . . ?
N1 C1 C2 104.9(8) . . ?
N1 C1 H1A 110.8 . . ?
C2 C1 H1A 110.8 . . ?
N1 C1 H1B 110.8 . . ?
C2 C1 H1B 110.8 . . ?
H1A C1 H1B 108.8 . . ?
N2 C2 C1 103.3(8) . . ?
N2 C2 H2A 111.1 . . ?
C1 C2 H2A 111.1 . . ?
N2 C2 H2B 111.1 . . ?
C1 C2 H2B 111.1 . . ?
H2A C2 H2B 109.1 . . ?
N3 C3 C4 103.9(8) . . ?
N3 C3 H3A 111.0 . . ?
C4 C3 H3A 111.0 . . ?
N3 C3 H3B 111.0 . . ?
C4 C3 H3B 111.0 . . ?
H3A C3 H3B 109.0 . . ?
N4 C4 C3 103.8(8) . . ?
N4 C4 H4A 111.0 . . ?
C3 C4 H4A 111.0 . . ?
N4 C4 H4B 111.0 . . ?
C3 C4 H4B 111.0 . . ?
H4A C4 H4B 109.0 . . ?
N5 C9 S1 117.6(8) . . ?
N5 C9 P1 120.6(7) . . ?
S1 C9 P1 121.2(6) . . ?
C16 C11 C12 119.8(11) . . ?
C16 C11 N5 121.9(11) . . ?
C12 C11 N5 118.4(11) . . ?
C11 C12 C13 119.0(12) . . ?
C11 C12 H12 120.5 . . ?
C13 C12 H12 120.5 . . ?
C14 C13 C12 120.3(13) . . ?
C14 C13 H13 119.8 . . ?
C12 C13 H13 119.8 . . ?
C15 C14 C13 120.0(12) . . ?
C15 C14 H14 120.0 . . ?
C13 C14 H14 120.0 . . ?
C14 C15 C16 120.1(13) . . ?
C14 C15 H15 119.9 . . ?
C16 C15 H15 119.9 . . ?
C11 C16 C15 120.6(11) . . ?
C11 C16 H16 119.7 . . ?
C15 C16 H16 119.7 . . ?
C28 C23 N1 118.2(9) . . ?
C28 C23 C24 120.2(9) . . ?
N1 C23 C24 121.6(9) . . ?
C25 C24 C23 117.5(9) . . ?
C25 C24 C29 120.0(9) . . ?
C23 C24 C29 122.5(9) . . ?
C26 C25 C24 123.1(10) . . ?
C26 C25 H25A 118.5 . . ?
C24 C25 H25A 118.5 . . ?
C25 C26 C27 118.7(10) . . ?
C25 C26 H26A 120.7 . . ?
C27 C26 H26A 120.7 . . ?
C28 C27 C26 121.8(10) . . ?
C28 C27 H27A 119.1 . . ?
C26 C27 H27A 119.1 . . ?
C27 C28 C23 118.6(9) . . ?
C27 C28 C32 117.9(9) . . ?
C23 C28 C32 123.5(9) . . ?
C24 C29 C31 110.9(9) . . ?
C24 C29 C30 109.9(9) . . ?
C31 C29 C30 110.2(8) . . ?
C24 C29 H29A 108.6 . . ?
C31 C29 H29A 108.6 . . ?
C30 C29 H29A 108.6 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C34 C32 C28 110.5(8) . . ?
C34 C32 C33 109.9(8) . . ?
C28 C32 C33 111.9(9) . . ?
C34 C32 H32 108.1 . . ?
C28 C32 H32 108.1 . . ?
C33 C32 H32 108.1 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C40 C35 N2 120.4(9) . . ?
C40 C35 C36 120.2(10) . . ?
N2 C35 C36 119.1(8) . . ?
C37 C36 C35 118.7(9) . . ?
C37 C36 C41 120.4(9) . . ?
C35 C36 C41 120.9(10) . . ?
C36 C37 C38 121.3(11) . . ?
C36 C37 H37A 119.3 . . ?
C38 C37 H37A 119.3 . . ?
C37 C38 C39 119.9(11) . . ?
C37 C38 H38A 120.1 . . ?
C39 C38 H38A 120.1 . . ?
C40 C39 C38 122.0(10) . . ?
C40 C39 H39A 119.0 . . ?
C38 C39 H39A 119.0 . . ?
C39 C40 C35 117.9(9) . . ?
C39 C40 C44 120.8(9) . . ?
C35 C40 C44 121.3(10) . . ?
C42 C41 C36 113.1(8) . . ?
C42 C41 C43 109.1(8) . . ?
C36 C41 C43 111.3(9) . . ?
C42 C41 H41A 107.7 . . ?
C36 C41 H41A 107.7 . . ?
C43 C41 H41A 107.7 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C46 C44 C40 114.4(10) . . ?
C46 C44 C45 107.2(9) . . ?
C40 C44 C45 108.9(8) . . ?
C46 C44 H44A 108.7 . . ?
C40 C44 H44A 108.7 . . ?
C45 C44 H44A 108.7 . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C44 C46 H46A 109.5 . . ?
C44 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C44 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C52 C47 C48 122.7(10) . . ?
C52 C47 N3 118.9(10) . . ?
C48 C47 N3 118.4(9) . . ?
C49 C48 C47 115.4(11) . . ?
C49 C48 C53 121.0(10) . . ?
C47 C48 C53 123.7(9) . . ?
C50 C49 C48 122.7(12) . . ?
C50 C49 H49A 118.6 . . ?
C48 C49 H49A 118.6 . . ?
C49 C50 C51 119.8(12) . . ?
C49 C50 H50A 120.1 . . ?
C51 C50 H50A 120.1 . . ?
C50 C51 C52 121.5(12) . . ?
C50 C51 H51A 119.3 . . ?
C52 C51 H51A 119.3 . . ?
C51 C52 C47 117.8(11) . . ?
C51 C52 C56 120.4(10) . . ?
C47 C52 C56 121.6(10) . . ?
C48 C53 C54 114.0(8) . . ?
C48 C53 C55 111.4(9) . . ?
C54 C53 C55 108.4(9) . . ?
C48 C53 H53A 107.6 . . ?
C54 C53 H53A 107.6 . . ?
C55 C53 H53A 107.6 . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C53 C55 H55A 109.5 . . ?
C53 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C53 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C58 C56 C52 109.8(9) . . ?
C58 C56 C57 110.0(9) . . ?
C52 C56 C57 112.2(10) . . ?
C58 C56 H56A 108.2 . . ?
C52 C56 H56A 108.2 . . ?
C57 C56 H56A 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 . . ?
C56 C58 H58A 109.5 . . ?
C56 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C56 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C60 C59 C64 122.1(10) . . ?
C60 C59 N4 120.0(9) . . ?
C64 C59 N4 117.8(9) . . ?
C59 C60 C61 118.4(9) . . ?
C59 C60 C65 122.2(10) . . ?
C61 C60 C65 119.3(9) . . ?
C62 C61 C60 120.9(10) . . ?
C62 C61 H61A 119.6 . . ?
C60 C61 H61A 119.6 . . ?
C61 C62 C63 120.6(11) . . ?
C61 C62 H62A 119.7 . . ?
C63 C62 H62A 119.7 . . ?
C62 C63 C64 121.0(10) . . ?
C62 C63 H63A 119.5 . . ?
C64 C63 H63A 119.5 . . ?
C63 C64 C59 116.8(9) . . ?
C63 C64 C68 118.4(9) . . ?
C59 C64 C68 124.8(10) . . ?
C60 C65 C67 113.0(8) . . ?
C60 C65 C66 112.1(10) . . ?
C67 C65 C66 109.0(8) . . ?
C60 C65 H65A 107.5 . . ?
C67 C65 H65A 107.5 . . ?
C66 C65 H65A 107.5 . . ?
C65 C66 H66A 109.5 . . ?
C65 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
C65 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C65 C67 H67A 109.5 . . ?
C65 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
C65 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C64 C68 C69 111.5(11) . . ?
C64 C68 C70 116.9(11) . . ?
C69 C68 C70 109.8(10) . . ?
C64 C68 H68A 105.9 . . ?
C69 C68 H68A 105.9 . . ?
C70 C68 H68A 105.9 . . ?
C68 C69 H69A 109.5 . . ?
C68 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
C68 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C68 C70 H70A 109.5 . . ?
C68 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
C68 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N2 P1 N1 C23 -162.3(8) . . . . ?
C9 P1 N1 C23 91.9(8) . . . . ?
N2 P1 N1 C1 -9.3(6) . . . . ?
C9 P1 N1 C1 -115.1(7) . . . . ?
N1 P1 N2 C35 168.4(7) . . . . ?
C9 P1 N2 C35 -90.0(8) . . . . ?
N1 P1 N2 C2 -16.7(7) . . . . ?
C9 P1 N2 C2 84.9(7) . . . . ?
N4 P2 N3 C47 162.6(8) . . . . ?
S1 P2 N3 C47 -99.6(8) . . . . ?
N4 P2 N3 C3 -24.9(6) . . . . ?
S1 P2 N3 C3 72.9(6) . . . . ?
N3 P2 N4 C59 -175.8(8) . . . . ?
S1 P2 N4 C59 79.6(7) . . . . ?
N3 P2 N4 C4 2.3(7) . . . . ?
S1 P2 N4 C4 -102.2(6) . . . . ?
C23 N1 C1 C2 -174.9(8) . . . . ?
P1 N1 C1 C2 30.2(9) . . . . ?
C35 N2 C2 C1 -149.3(8) . . . . ?
P1 N2 C2 C1 35.7(9) . . . . ?
N1 C1 C2 N2 -39.4(10) . . . . ?
C47 N3 C3 C4 -148.2(9) . . . . ?
P2 N3 C3 C4 39.0(9) . . . . ?
C59 N4 C4 C3 -162.8(8) . . . . ?
P2 N4 C4 C3 18.9(9) . . . . ?
N3 C3 C4 N4 -33.9(9) . . . . ?
C11 N5 C9 S1 173.5(8) . . . . ?
C11 N5 C9 P1 -15.7(14) . . . . ?
P2 S1 C9 N5 -21.3(9) . . . . ?
P2 S1 C9 P1 168.0(6) . . . . ?
N2 P1 C9 N5 123.4(9) . . . . ?
N1 P1 C9 N5 -143.4(9) . . . . ?
N2 P1 C9 S1 -66.1(7) . . . . ?
N1 P1 C9 S1 27.0(8) . . . . ?
C9 N5 C11 C16 -53.1(15) . . . . ?
C9 N5 C11 C12 128.4(11) . . . . ?
C16 C11 C12 C13 5.2(16) . . . . ?
N5 C11 C12 C13 -176.2(9) . . . . ?
C11 C12 C13 C14 -4.5(17) . . . . ?
C12 C13 C14 C15 1.2(18) . . . . ?
C13 C14 C15 C16 1.4(17) . . . . ?
C12 C11 C16 C15 -2.7(16) . . . . ?
N5 C11 C16 C15 178.8(9) . . . . ?
C14 C15 C16 C11 -0.7(16) . . . . ?
C1 N1 C23 C28 73.0(12) . . . . ?
P1 N1 C23 C28 -135.3(8) . . . . ?
C1 N1 C23 C24 -106.5(10) . . . . ?
P1 N1 C23 C24 45.2(13) . . . . ?
C28 C23 C24 C25 3.6(15) . . . . ?
N1 C23 C24 C25 -176.9(10) . . . . ?
C28 C23 C24 C29 -176.7(10) . . . . ?
N1 C23 C24 C29 2.9(14) . . . . ?
C23 C24 C25 C26 -4.0(17) . . . . ?
C29 C24 C25 C26 176.3(10) . . . . ?
C24 C25 C26 C27 2.3(18) . . . . ?
C25 C26 C27 C28 0.0(18) . . . . ?
C26 C27 C28 C23 -0.2(17) . . . . ?
C26 C27 C28 C32 -179.0(10) . . . . ?
N1 C23 C28 C27 178.9(10) . . . . ?
C24 C23 C28 C27 -1.6(15) . . . . ?
N1 C23 C28 C32 -2.4(15) . . . . ?
C24 C23 C28 C32 177.1(9) . . . . ?
C25 C24 C29 C31 -50.5(14) . . . . ?
C23 C24 C29 C31 129.7(10) . . . . ?
C25 C24 C29 C30 71.6(12) . . . . ?
C23 C24 C29 C30 -108.1(11) . . . . ?
C27 C28 C32 C34 71.1(13) . . . . ?
C23 C28 C32 C34 -107.6(12) . . . . ?
C27 C28 C32 C33 -51.8(13) . . . . ?
C23 C28 C32 C33 129.5(11) . . . . ?
C2 N2 C35 C40 106.8(11) . . . . ?
P1 N2 C35 C40 -78.6(11) . . . . ?
C2 N2 C35 C36 -67.7(12) . . . . ?
P1 N2 C35 C36 106.9(9) . . . . ?
C40 C35 C36 C37 -1.2(15) . . . . ?
N2 C35 C36 C37 173.3(9) . . . . ?
C40 C35 C36 C41 176.6(9) . . . . ?
N2 C35 C36 C41 -8.9(14) . . . . ?
C35 C36 C37 C38 -0.1(16) . . . . ?
C41 C36 C37 C38 -178.0(9) . . . . ?
C36 C37 C38 C39 0.9(17) . . . . ?
C37 C38 C39 C40 -0.3(17) . . . . ?
C38 C39 C40 C35 -1.0(16) . . . . ?
C38 C39 C40 C44 178.9(10) . . . . ?
N2 C35 C40 C39 -172.7(10) . . . . ?
C36 C35 C40 C39 1.7(15) . . . . ?
N2 C35 C40 C44 7.4(15) . . . . ?
C36 C35 C40 C44 -178.2(9) . . . . ?
C37 C36 C41 C42 50.0(13) . . . . ?
C35 C36 C41 C42 -127.7(10) . . . . ?
C37 C36 C41 C43 -73.2(12) . . . . ?
C35 C36 C41 C43 109.0(11) . . . . ?
C39 C40 C44 C46 35.3(14) . . . . ?
C35 C40 C44 C46 -144.7(10) . . . . ?
C39 C40 C44 C45 -84.5(13) . . . . ?
C35 C40 C44 C45 95.4(11) . . . . ?
C3 N3 C47 C52 109.4(11) . . . . ?
P2 N3 C47 C52 -78.8(12) . . . . ?
C3 N3 C47 C48 -68.8(13) . . . . ?
P2 N3 C47 C48 103.0(11) . . . . ?
C52 C47 C48 C49 0.4(17) . . . . ?
N3 C47 C48 C49 178.5(10) . . . . ?
C52 C47 C48 C53 -177.8(10) . . . . ?
N3 C47 C48 C53 0.4(16) . . . . ?
C47 C48 C49 C50 2.7(19) . . . . ?
C53 C48 C49 C50 -179.2(12) . . . . ?
C48 C49 C50 C51 -3(2) . . . . ?
C49 C50 C51 C52 0(2) . . . . ?
C50 C51 C52 C47 2.4(19) . . . . ?
C50 C51 C52 C56 178.5(13) . . . . ?
C48 C47 C52 C51 -2.8(17) . . . . ?
N3 C47 C52 C51 179.1(10) . . . . ?
C48 C47 C52 C56 -178.8(11) . . . . ?
N3 C47 C52 C56 3.1(15) . . . . ?
C49 C48 C53 C54 47.2(15) . . . . ?
C47 C48 C53 C54 -134.7(11) . . . . ?
C49 C48 C53 C55 -75.7(13) . . . . ?
C47 C48 C53 C55 102.3(13) . . . . ?
C51 C52 C56 C58 -75.8(14) . . . . ?
C47 C52 C56 C58 100.1(12) . . . . ?
C51 C52 C56 C57 46.9(15) . . . . ?
C47 C52 C56 C57 -137.3(10) . . . . ?
C4 N4 C59 C60 70.2(12) . . . . ?
P2 N4 C59 C60 -111.7(9) . . . . ?
C4 N4 C59 C64 -107.0(10) . . . . ?
P2 N4 C59 C64 71.1(11) . . . . ?
C64 C59 C60 C61 -0.3(15) . . . . ?
N4 C59 C60 C61 -177.4(9) . . . . ?
C64 C59 C60 C65 -178.5(9) . . . . ?
N4 C59 C60 C65 4.4(15) . . . . ?
C59 C60 C61 C62 -2.2(16) . . . . ?
C65 C60 C61 C62 176.1(10) . . . . ?
C60 C61 C62 C63 1.4(17) . . . . ?
C61 C62 C63 C64 1.9(17) . . . . ?
C62 C63 C64 C59 -4.1(16) . . . . ?
C62 C63 C64 C68 174.0(10) . . . . ?
C60 C59 C64 C63 3.3(15) . . . . ?
N4 C59 C64 C63 -179.6(9) . . . . ?
C60 C59 C64 C68 -174.6(10) . . . . ?
N4 C59 C64 C68 2.5(15) . . . . ?
C59 C60 C65 C67 -112.6(11) . . . . ?
C61 C60 C65 C67 69.2(13) . . . . ?
C59 C60 C65 C66 123.9(11) . . . . ?
C61 C60 C65 C66 -54.3(12) . . . . ?
C63 C64 C68 C69 -86.1(14) . . . . ?
C59 C64 C68 C69 91.7(14) . . . . ?
C63 C64 C68 C70 41.4(14) . . . . ?
C59 C64 C68 C70 -140.7(11) . . . . ?

_refine_diff_density_max         0.389
_refine_diff_density_min         -0.454
_refine_diff_density_rms         0.094

####################################################################### 
# 
# 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_NG122_0m
_database_code_depnum_ccdc_archive 'CCDC 1480972'
_audit_update_record             
;
2016-07-14 deposited with the CCDC.
2016-07-15 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            'C59 H81 N5 O P2'
_chemical_formula_weight         938.22

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      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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'
'-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                   29.594(7)
_cell_length_b                   19.280(5)
_cell_length_c                   22.869(6)
_cell_angle_alpha                90
_cell_angle_beta                 112.239(3)
_cell_angle_gamma                90
_cell_volume                     12078(5)
_cell_formula_units_Z            8
_cell_measurement_temperature    130(2)
_cell_measurement_reflns_used    7123
_cell_measurement_theta_min      2.32
_cell_measurement_theta_max      26.04

_exptl_crystal_description       plate
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.032
_exptl_crystal_F_000             4064
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.237
_exptl_crystal_size_mid          0.154
_exptl_crystal_size_min          0.094
_exptl_absorpt_coefficient_mu    0.111
_shelx_estimated_absorpt_T_min   0.974
_shelx_estimated_absorpt_T_max   0.990
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6802
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   '(SADABS, Bruker, 2008)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      130(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Siemens/Bruker APEXII'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            39221
_diffrn_reflns_av_unetI/netI     0.0904
_diffrn_reflns_av_R_equivalents  0.0809
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         1.936
_diffrn_reflns_theta_max         24.997
_diffrn_reflns_theta_full        24.997
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             10618
_reflns_number_gt                6304
_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)+(0.0664P)²] 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         10618
_refine_ls_number_parameters     620
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1020
_refine_ls_R_factor_gt           0.0560
_refine_ls_wR_factor_ref         0.1368
_refine_ls_wR_factor_gt          0.1218
_refine_ls_goodness_of_fit_ref   0.921
_refine_ls_restrained_S_all      0.921
_refine_ls_shift/su_max          0.001
_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
P1 P 0.14323(2) 1.02398(4) 0.11136(3) 0.02668(18) Uani 1 1 d . . . . .
P2 P 0.28582(2) 0.95158(4) 0.12123(3) 0.02670(18) Uani 1 1 d . . . . .
O1 O 0.18462(6) 0.97098(8) 0.09408(8) 0.0270(4) Uani 1 1 d . . . . .
N1 N 0.23150(7) 1.06470(11) 0.13275(10) 0.0311(5) Uani 1 1 d . . . . .
N2 N 0.12278(7) 1.07522(10) 0.04620(10) 0.0270(5) Uani 1 1 d . . . . .
N3 N 0.09330(7) 0.97421(10) 0.08156(10) 0.0254(5) Uani 1 1 d . . . . .
N4 N 0.26558(7) 0.88898(10) 0.06573(10) 0.0284(5) Uani 1 1 d . . . . .
N5 N 0.29075(7) 0.89331(11) 0.17926(10) 0.0276(5) Uani 1 1 d . . . . .
C1 C 0.22976(9) 1.00072(14) 0.11697(12) 0.0269(6) Uani 1 1 d . . . . .
C2 C 0.27608(9) 1.09979(14) 0.16372(14) 0.0326(7) Uani 1 1 d . . . . .
C3 C 0.30313(10) 1.08707(14) 0.22685(14) 0.0375(7) Uani 1 1 d . . . . .
H3 H 0.2929 1.0523 0.2486 0.045 Uiso 1 1 calc R U . . .
C4 C 0.34515(11) 1.12490(15) 0.25838(14) 0.0446(8) Uani 1 1 d . . . . .
H4 H 0.3635 1.1159 0.3018 0.053 Uiso 1 1 calc R U . . .
C5 C 0.36061(11) 1.17526(16) 0.22778(15) 0.0494(9) Uani 1 1 d . . . . .
H5 H 0.3896 1.2008 0.2496 0.059 Uiso 1 1 calc R U . . .
C6 C 0.33351(11) 1.18815(16) 0.16503(16) 0.0512(9) Uani 1 1 d . . . . .
H6 H 0.3442 1.2223 0.1432 0.061 Uiso 1 1 calc R U . . .
C7 C 0.29088(10) 1.15199(15) 0.13337(14) 0.0428(8) Uani 1 1 d . . . . .
H7 H 0.2717 1.1630 0.0906 0.051 Uiso 1 1 calc R U . . .
C8 C 0.07402(9) 1.05702(13) 0.00033(12) 0.0298(6) Uani 1 1 d . . . . .
H8A H 0.0722 1.0634 -0.0435 0.036 Uiso 1 1 calc R U . . .
H8B H 0.0486 1.0860 0.0067 0.036 Uiso 1 1 calc R U . . .
C9 C 0.06749(9) 0.98146(13) 0.01325(12) 0.0276(6) Uani 1 1 d . . . . .
H9A H 0.0325 0.9699 0.0006 0.033 Uiso 1 1 calc R U . . .
H9B H 0.0819 0.9509 -0.0099 0.033 Uiso 1 1 calc R U . . .
C10 C 0.24751(9) 0.82727(13) 0.08879(12) 0.0310(7) Uani 1 1 d . . . . .
H10A H 0.2505 0.7851 0.0658 0.037 Uiso 1 1 calc R U . . .
H10B H 0.2129 0.8333 0.0831 0.037 Uiso 1 1 calc R U . . .
C11 C 0.27971(9) 0.82204(13) 0.15834(12) 0.0304(6) Uani 1 1 d . . . . .
H11A H 0.2623 0.7984 0.1821 0.036 Uiso 1 1 calc R U . . .
H11B H 0.3100 0.7961 0.1643 0.036 Uiso 1 1 calc R U . . .
C12 C 0.14389(9) 1.14011(13) 0.03913(13) 0.0288(6) Uani 1 1 d . . . . .
C13 C 0.14418(9) 1.19668(14) 0.07784(14) 0.0340(7) Uani 1 1 d . . . . .
C14 C 0.16403(10) 1.25899(15) 0.06794(15) 0.0428(8) Uani 1 1 d . . . . .
H14 H 0.1644 1.2979 0.0936 0.051 Uiso 1 1 calc R U . . .
C15 C 0.18314(10) 1.26556(16) 0.02184(15) 0.0431(8) Uani 1 1 d . . . . .
H15 H 0.1963 1.3087 0.0158 0.052 Uiso 1 1 calc R U . . .
C16 C 0.18308(10) 1.20903(14) -0.01570(14) 0.0362(7) Uani 1 1 d . . . . .
H16 H 0.1964 1.2135 -0.0474 0.043 Uiso 1 1 calc R U . . .
C17 C 0.16380(9) 1.14614(13) -0.00741(12) 0.0300(7) Uani 1 1 d . . . . .
C18 C 0.16515(10) 1.08523(14) -0.04916(13) 0.0332(7) Uani 1 1 d . . . . .
H18 H 0.1519 1.0436 -0.0350 0.040 Uiso 1 1 calc R U . . .
C19 C 0.13323(11) 1.09891(15) -0.11857(13) 0.0451(8) Uani 1 1 d . . . . .
H19A H 0.0995 1.1071 -0.1227 0.068 Uiso 1 1 calc R U . . .
H19B H 0.1343 1.0586 -0.1441 0.068 Uiso 1 1 calc R U . . .
H19C H 0.1454 1.1398 -0.1334 0.068 Uiso 1 1 calc R U . . .
C20 C 0.21807(10) 1.06906(15) -0.04207(14) 0.0420(8) Uani 1 1 d . . . . .
H20A H 0.2312 1.1083 -0.0578 0.063 Uiso 1 1 calc R U . . .
H20B H 0.2184 1.0274 -0.0665 0.063 Uiso 1 1 calc R U . . .
H20C H 0.2382 1.0612 0.0026 0.063 Uiso 1 1 calc R U . . .
C21 C 0.12370(10) 1.19310(15) 0.12910(14) 0.0394(7) Uani 1 1 d . . . . .
H21 H 0.1133 1.1441 0.1311 0.047 Uiso 1 1 calc R U . . .
C22 C 0.07835(11) 1.23869(18) 0.11330(18) 0.0644(10) Uani 1 1 d . . . . .
H22A H 0.0879 1.2876 0.1161 0.097 Uiso 1 1 calc R U . . .
H22B H 0.0627 1.2293 0.1433 0.097 Uiso 1 1 calc R U . . .
H22C H 0.0554 1.2284 0.0703 0.097 Uiso 1 1 calc R U . . .
C23 C 0.16232(12) 1.21071(19) 0.19367(15) 0.0599(10) Uani 1 1 d . . . . .
H23A H 0.1900 1.1788 0.2033 0.090 Uiso 1 1 calc R U . . .
H23B H 0.1482 1.2062 0.2260 0.090 Uiso 1 1 calc R U . . .
H23C H 0.1736 1.2584 0.1933 0.090 Uiso 1 1 calc R U . . .
C24 C 0.07587(9) 0.93201(14) 0.12051(12) 0.0309(6) Uani 1 1 d . . . . .
C25 C 0.07764(10) 0.85954(15) 0.11622(14) 0.0373(7) Uani 1 1 d . . . . .
C26 C 0.06131(13) 0.82022(17) 0.15517(17) 0.0583(9) Uani 1 1 d . . . . .
H26 H 0.0609 0.7711 0.1518 0.070 Uiso 1 1 calc R U . . .
C27 C 0.04580(14) 0.85072(19) 0.19838(17) 0.0669(11) Uani 1 1 d . . . . .
H27 H 0.0363 0.8227 0.2260 0.080 Uiso 1 1 calc R U . . .
C28 C 0.04399(11) 0.92131(18) 0.20186(15) 0.0534(9) Uani 1 1 d . . . . .
H28 H 0.0329 0.9418 0.2318 0.064 Uiso 1 1 calc R U . . .
C29 C 0.05788(9) 0.96377(15) 0.16268(13) 0.0353(7) Uani 1 1 d . . . . .
C30 C 0.05219(9) 1.04191(14) 0.16613(13) 0.0345(7) Uani 1 1 d . . . . .
H30 H 0.0603 1.0636 0.1316 0.041 Uiso 1 1 calc R U . . .
C31 C 0.08710(10) 1.07139(16) 0.22889(14) 0.0467(8) Uani 1 1 d . . . . .
H31A H 0.0818 1.0479 0.2638 0.070 Uiso 1 1 calc R U . . .
H31B H 0.0811 1.1212 0.2306 0.070 Uiso 1 1 calc R U . . .
H31C H 0.1209 1.0640 0.2327 0.070 Uiso 1 1 calc R U . . .
C32 C -0.00053(9) 1.06125(17) 0.15549(14) 0.0470(8) Uani 1 1 d . . . . .
H32A H -0.0085 1.0438 0.1907 0.070 Uiso 1 1 calc R U . . .
H32B H -0.0227 1.0405 0.1159 0.070 Uiso 1 1 calc R U . . .
H32C H -0.0041 1.1118 0.1530 0.070 Uiso 1 1 calc R U . . .
C33 C 0.09562(10) 0.82343(14) 0.07041(13) 0.0357(7) Uani 1 1 d . . . . .
H33 H 0.1143 0.8578 0.0555 0.043 Uiso 1 1 calc R U . . .
C34 C 0.12951(11) 0.76248(15) 0.10118(15) 0.0500(8) Uani 1 1 d . . . . .
H34A H 0.1563 0.7786 0.1392 0.075 Uiso 1 1 calc R U . . .
H34B H 0.1428 0.7434 0.0713 0.075 Uiso 1 1 calc R U . . .
H34C H 0.1111 0.7264 0.1127 0.075 Uiso 1 1 calc R U . . .
C35 C 0.05172(11) 0.79788(16) 0.01263(15) 0.0496(8) Uani 1 1 d . . . . .
H35A H 0.0317 0.7666 0.0267 0.074 Uiso 1 1 calc R U . . .
H35B H 0.0635 0.7731 -0.0162 0.074 Uiso 1 1 calc R U . . .
H35C H 0.0320 0.8377 -0.0093 0.074 Uiso 1 1 calc R U . . .
C36 C 0.26698(10) 0.88929(13) 0.00372(12) 0.0308(7) Uani 1 1 d . . . . .
C37 C 0.22494(10) 0.87074(14) -0.04878(13) 0.0334(7) Uani 1 1 d . . . . .
C38 C 0.22793(11) 0.86441(14) -0.10797(14) 0.0412(8) Uani 1 1 d . . . . .
H38 H 0.2002 0.8494 -0.1430 0.049 Uiso 1 1 calc R U . . .
C39 C 0.27089(13) 0.87976(15) -0.11648(16) 0.0484(9) Uani 1 1 d . . . . .
H39 H 0.2724 0.8755 -0.1571 0.058 Uiso 1 1 calc R U . . .
C40 C 0.31115(12) 0.90114(15) -0.06567(15) 0.0440(8) Uani 1 1 d . . . . .
H40 H 0.3399 0.9134 -0.0723 0.053 Uiso 1 1 calc R U . . .
C41 C 0.31113(10) 0.90540(14) -0.00459(14) 0.0356(7) Uani 1 1 d . . . . .
C42 C 0.35768(10) 0.92879(15) 0.04763(14) 0.0399(7) Uani 1 1 d . . . . .
H42 H 0.3543 0.9183 0.0886 0.048 Uiso 1 1 calc R U . . .
C43 C 0.40299(11) 0.88996(19) 0.04782(18) 0.0658(11) Uani 1 1 d . . . . .
H43A H 0.3980 0.8399 0.0498 0.099 Uiso 1 1 calc R U . . .
H43B H 0.4315 0.9042 0.0847 0.099 Uiso 1 1 calc R U . . .
H43C H 0.4084 0.9010 0.0091 0.099 Uiso 1 1 calc R U . . .
C44 C 0.36404(13) 1.00736(16) 0.04490(16) 0.0577(9) Uani 1 1 d . . . . .
H44A H 0.3651 1.0200 0.0039 0.086 Uiso 1 1 calc R U . . .
H44B H 0.3946 1.0215 0.0788 0.086 Uiso 1 1 calc R U . . .
H44C H 0.3365 1.0309 0.0502 0.086 Uiso 1 1 calc R U . . .
C45 C 0.17514(9) 0.85826(14) -0.04520(13) 0.0354(7) Uani 1 1 d . . . . .
H45 H 0.1765 0.8753 -0.0033 0.042 Uiso 1 1 calc R U . . .
C46 C 0.13457(11) 0.89813(16) -0.09680(14) 0.0503(9) Uani 1 1 d . . . . .
H46A H 0.1440 0.9470 -0.0960 0.075 Uiso 1 1 calc R U . . .
H46B H 0.1042 0.8947 -0.0892 0.075 Uiso 1 1 calc R U . . .
H46C H 0.1296 0.8781 -0.1382 0.075 Uiso 1 1 calc R U . . .
C47 C 0.16115(10) 0.78194(15) -0.05071(14) 0.0427(8) Uani 1 1 d . . . . .
H47A H 0.1602 0.7638 -0.0912 0.064 Uiso 1 1 calc R U . . .
H47B H 0.1289 0.7768 -0.0484 0.064 Uiso 1 1 calc R U . . .
H47C H 0.1854 0.7560 -0.0161 0.064 Uiso 1 1 calc R U . . .
C48 C 0.31685(9) 0.90755(13) 0.24502(12) 0.0276(6) Uani 1 1 d . . . . .
C49 C 0.36795(10) 0.91509(14) 0.26914(13) 0.0336(7) Uani 1 1 d . . . . .
C50 C 0.39142(10) 0.93140(15) 0.33271(14) 0.0394(7) Uani 1 1 d . . . . .
H50 H 0.4259 0.9373 0.3496 0.047 Uiso 1 1 calc R U . . .
C51 C 0.36623(10) 0.93915(15) 0.37146(14) 0.0378(7) Uani 1 1 d . . . . .
H51 H 0.3831 0.9509 0.4146 0.045 Uiso 1 1 calc R U . . .
C52 C 0.31602(10) 0.92994(13) 0.34799(13) 0.0321(7) Uani 1 1 d . . . . .
H52 H 0.2989 0.9346 0.3755 0.039 Uiso 1 1 calc R U . . .
C53 C 0.29045(9) 0.91390(13) 0.28461(12) 0.0275(6) Uani 1 1 d . . . . .
C54 C 0.23537(9) 0.90320(14) 0.25989(13) 0.0320(7) Uani 1 1 d . . . . .
H54 H 0.2233 0.8992 0.2128 0.038 Uiso 1 1 calc R U . . .
C55 C 0.20910(10) 0.96444(15) 0.27569(14) 0.0402(7) Uani 1 1 d . . . . .
H55A H 0.2211 0.9704 0.3216 0.060 Uiso 1 1 calc R U . . .
H55B H 0.1739 0.9554 0.2592 0.060 Uiso 1 1 calc R U . . .
H55C H 0.2155 1.0068 0.2564 0.060 Uiso 1 1 calc R U . . .
C56 C 0.22254(10) 0.83607(15) 0.28553(14) 0.0426(8) Uani 1 1 d . . . . .
H56A H 0.2381 0.7968 0.2733 0.064 Uiso 1 1 calc R U . . .
H56B H 0.1870 0.8297 0.2681 0.064 Uiso 1 1 calc R U . . .
H56C H 0.2343 0.8386 0.3317 0.064 Uiso 1 1 calc R U . . .
C57 C 0.39754(10) 0.90506(16) 0.22808(14) 0.0410(8) Uani 1 1 d . . . . .
H57 H 0.3741 0.8936 0.1845 0.049 Uiso 1 1 calc R U . . .
C58 C 0.42402(12) 0.97152(19) 0.22351(17) 0.0626(10) Uani 1 1 d . . . . .
H58A H 0.4481 0.9835 0.2654 0.094 Uiso 1 1 calc R U . . .
H58B H 0.4003 1.0093 0.2080 0.094 Uiso 1 1 calc R U . . .
H58C H 0.4407 0.9644 0.1942 0.094 Uiso 1 1 calc R U . . .
C59 C 0.43297(12) 0.8443(2) 0.25089(17) 0.0668(11) Uani 1 1 d . . . . .
H59A H 0.4506 0.8382 0.2225 0.100 Uiso 1 1 calc R U . . .
H59B H 0.4147 0.8019 0.2510 0.100 Uiso 1 1 calc R U . . .
H59C H 0.4564 0.8537 0.2938 0.100 Uiso 1 1 calc R 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
P1 N3 1.675(2) . ?
P1 N2 1.697(2) . ?
P1 O1 1.7510(17) . ?
P2 N4 1.688(2) . ?
P2 N5 1.702(2) . ?
P2 C1 1.881(3) . ?
O1 C1 1.363(3) . ?
N1 C1 1.281(3) . ?
N1 C2 1.412(3) . ?
N2 C12 1.435(3) . ?
N2 C8 1.470(3) . ?
N3 C24 1.439(3) . ?
N3 C9 1.463(3) . ?
N4 C36 1.434(3) . ?
N4 C10 1.481(3) . ?
N5 C48 1.433(3) . ?
N5 C11 1.451(3) . ?
C2 C3 1.382(4) . ?
C2 C7 1.384(4) . ?
C3 C4 1.385(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.373(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.376(4) . ?
C5 H5 0.9500 . ?
C6 C7 1.382(4) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C8 C9 1.513(3) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.517(3) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.403(4) . ?
C12 C17 1.403(4) . ?
C13 C14 1.393(4) . ?
C13 C21 1.511(4) . ?
C14 C15 1.378(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.387(4) . ?
C15 H15 0.9500 . ?
C16 C17 1.383(4) . ?
C16 H16 0.9500 . ?
C17 C18 1.524(4) . ?
C18 C19 1.532(4) . ?
C18 C20 1.544(4) . ?
C18 H18 1.0000 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C23 1.525(4) . ?
C21 C22 1.529(4) . ?
C21 H21 1.0000 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C25 1.403(4) . ?
C24 C29 1.406(4) . ?
C25 C26 1.388(4) . ?
C25 C33 1.513(4) . ?
C26 C27 1.370(4) . ?
C26 H26 0.9500 . ?
C27 C28 1.366(4) . ?
C27 H27 0.9500 . ?
C28 C29 1.386(4) . ?
C28 H28 0.9500 . ?
C29 C30 1.521(4) . ?
C30 C31 1.526(4) . ?
C30 C32 1.531(3) . ?
C30 H30 1.0000 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C34 1.532(4) . ?
C33 C35 1.542(4) . ?
C33 H33 1.0000 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 C37 1.409(4) . ?
C36 C41 1.424(4) . ?
C37 C38 1.395(4) . ?
C37 C45 1.526(4) . ?
C38 C39 1.389(4) . ?
C38 H38 0.9500 . ?
C39 C40 1.375(4) . ?
C39 H39 0.9500 . ?
C40 C41 1.399(4) . ?
C40 H40 0.9500 . ?
C41 C42 1.511(4) . ?
C42 C44 1.531(4) . ?
C42 C43 1.534(4) . ?
C42 H42 1.0000 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 C47 1.521(4) . ?
C45 C46 1.534(4) . ?
C45 H45 1.0000 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 C53 1.407(3) . ?
C48 C49 1.407(3) . ?
C49 C50 1.390(4) . ?
C49 C57 1.519(4) . ?
C50 C51 1.365(4) . ?
C50 H50 0.9500 . ?
C51 C52 1.387(4) . ?
C51 H51 0.9500 . ?
C52 C53 1.392(4) . ?
C52 H52 0.9500 . ?
C53 C54 1.524(3) . ?
C54 C56 1.527(4) . ?
C54 C55 1.530(4) . ?
C54 H54 1.0000 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 C58 1.526(4) . ?
C57 C59 1.527(4) . ?
C57 H57 1.0000 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N3 P1 N2 90.55(10) . . ?
N3 P1 O1 99.12(9) . . ?
N2 P1 O1 100.89(9) . . ?
N4 P2 N5 90.89(11) . . ?
N4 P2 C1 105.44(11) . . ?
N5 P2 C1 100.76(11) . . ?
C1 O1 P1 109.61(15) . . ?
C1 N1 C2 122.2(2) . . ?
C12 N2 C8 118.65(19) . . ?
C12 N2 P1 125.51(17) . . ?
C8 N2 P1 114.54(16) . . ?
C24 N3 C9 123.4(2) . . ?
C24 N3 P1 122.68(17) . . ?
C9 N3 P1 113.79(16) . . ?
C36 N4 C10 120.3(2) . . ?
C36 N4 P2 127.26(18) . . ?
C10 N4 P2 112.32(16) . . ?
C48 N5 C11 119.48(19) . . ?
C48 N5 P2 123.00(17) . . ?
C11 N5 P2 115.20(17) . . ?
N1 C1 O1 116.2(2) . . ?
N1 C1 P2 122.01(19) . . ?
O1 C1 P2 121.68(19) . . ?
C3 C2 C7 119.0(3) . . ?
C3 C2 N1 120.1(3) . . ?
C7 C2 N1 120.6(3) . . ?
C2 C3 C4 120.1(3) . . ?
C2 C3 H3 120.0 . . ?
C4 C3 H3 120.0 . . ?
C5 C4 C3 120.9(3) . . ?
C5 C4 H4 119.5 . . ?
C3 C4 H4 119.5 . . ?
C4 C5 C6 119.0(3) . . ?
C4 C5 H5 120.5 . . ?
C6 C5 H5 120.5 . . ?
C5 C6 C7 120.8(3) . . ?
C5 C6 H6 119.6 . . ?
C7 C6 H6 119.6 . . ?
C6 C7 C2 120.2(3) . . ?
C6 C7 H7 119.9 . . ?
C2 C7 H7 119.9 . . ?
N2 C8 C9 104.7(2) . . ?
N2 C8 H8A 110.8 . . ?
C9 C8 H8A 110.8 . . ?
N2 C8 H8B 110.8 . . ?
C9 C8 H8B 110.8 . . ?
H8A C8 H8B 108.9 . . ?
N3 C9 C8 104.29(19) . . ?
N3 C9 H9A 110.9 . . ?
C8 C9 H9A 110.9 . . ?
N3 C9 H9B 110.9 . . ?
C8 C9 H9B 110.9 . . ?
H9A C9 H9B 108.9 . . ?
N4 C10 C11 105.0(2) . . ?
N4 C10 H10A 110.8 . . ?
C11 C10 H10A 110.8 . . ?
N4 C10 H10B 110.8 . . ?
C11 C10 H10B 110.8 . . ?
H10A C10 H10B 108.8 . . ?
N5 C11 C10 104.9(2) . . ?
N5 C11 H11A 110.8 . . ?
C10 C11 H11A 110.8 . . ?
N5 C11 H11B 110.8 . . ?
C10 C11 H11B 110.8 . . ?
H11A C11 H11B 108.8 . . ?
C13 C12 C17 120.7(2) . . ?
C13 C12 N2 120.4(2) . . ?
C17 C12 N2 118.9(2) . . ?
C14 C13 C12 118.1(3) . . ?
C14 C13 C21 118.9(3) . . ?
C12 C13 C21 123.1(3) . . ?
C15 C14 C13 121.6(3) . . ?
C15 C14 H14 119.2 . . ?
C13 C14 H14 119.2 . . ?
C14 C15 C16 119.8(3) . . ?
C14 C15 H15 120.1 . . ?
C16 C15 H15 120.1 . . ?
C17 C16 C15 120.5(3) . . ?
C17 C16 H16 119.7 . . ?
C15 C16 H16 119.7 . . ?
C16 C17 C12 119.3(3) . . ?
C16 C17 C18 118.7(2) . . ?
C12 C17 C18 122.0(2) . . ?
C17 C18 C19 111.4(2) . . ?
C17 C18 C20 110.9(2) . . ?
C19 C18 C20 110.3(2) . . ?
C17 C18 H18 108.1 . . ?
C19 C18 H18 108.1 . . ?
C20 C18 H18 108.1 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C13 C21 C23 111.6(2) . . ?
C13 C21 C22 111.4(3) . . ?
C23 C21 C22 111.7(3) . . ?
C13 C21 H21 107.3 . . ?
C23 C21 H21 107.3 . . ?
C22 C21 H21 107.3 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C25 C24 C29 121.0(3) . . ?
C25 C24 N3 119.2(2) . . ?
C29 C24 N3 119.7(2) . . ?
C26 C25 C24 117.9(3) . . ?
C26 C25 C33 119.5(3) . . ?
C24 C25 C33 122.6(3) . . ?
C27 C26 C25 121.4(3) . . ?
C27 C26 H26 119.3 . . ?
C25 C26 H26 119.3 . . ?
C28 C27 C26 120.1(3) . . ?
C28 C27 H27 120.0 . . ?
C26 C27 H27 120.0 . . ?
C27 C28 C29 121.5(3) . . ?
C27 C28 H28 119.2 . . ?
C29 C28 H28 119.2 . . ?
C28 C29 C24 117.9(3) . . ?
C28 C29 C30 119.1(3) . . ?
C24 C29 C30 123.0(2) . . ?
C29 C30 C31 111.6(2) . . ?
C29 C30 C32 111.0(2) . . ?
C31 C30 C32 110.2(2) . . ?
C29 C30 H30 107.9 . . ?
C31 C30 H30 107.9 . . ?
C32 C30 H30 107.9 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C25 C33 C34 112.1(2) . . ?
C25 C33 C35 109.7(2) . . ?
C34 C33 C35 110.0(2) . . ?
C25 C33 H33 108.3 . . ?
C34 C33 H33 108.3 . . ?
C35 C33 H33 108.3 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C37 C36 C41 120.0(2) . . ?
C37 C36 N4 119.6(2) . . ?
C41 C36 N4 120.3(2) . . ?
C38 C37 C36 119.3(3) . . ?
C38 C37 C45 117.1(3) . . ?
C36 C37 C45 123.6(2) . . ?
C39 C38 C37 121.0(3) . . ?
C39 C38 H38 119.5 . . ?
C37 C38 H38 119.5 . . ?
C40 C39 C38 119.5(3) . . ?
C40 C39 H39 120.3 . . ?
C38 C39 H39 120.3 . . ?
C39 C40 C41 122.2(3) . . ?
C39 C40 H40 118.9 . . ?
C41 C40 H40 118.9 . . ?
C40 C41 C36 117.9(3) . . ?
C40 C41 C42 117.5(3) . . ?
C36 C41 C42 124.6(2) . . ?
C41 C42 C44 110.6(2) . . ?
C41 C42 C43 113.0(3) . . ?
C44 C42 C43 111.2(3) . . ?
C41 C42 H42 107.2 . . ?
C44 C42 H42 107.2 . . ?
C43 C42 H42 107.2 . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C42 C44 H44A 109.5 . . ?
C42 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C42 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C47 C45 C37 112.7(2) . . ?
C47 C45 C46 108.2(2) . . ?
C37 C45 C46 111.7(2) . . ?
C47 C45 H45 108.0 . . ?
C37 C45 H45 108.0 . . ?
C46 C45 H45 108.0 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C45 C47 H47A 109.5 . . ?
C45 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C45 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C53 C48 C49 121.0(2) . . ?
C53 C48 N5 118.8(2) . . ?
C49 C48 N5 120.2(2) . . ?
C50 C49 C48 118.1(2) . . ?
C50 C49 C57 119.9(2) . . ?
C48 C49 C57 122.0(2) . . ?
C51 C50 C49 121.6(3) . . ?
C51 C50 H50 119.2 . . ?
C49 C50 H50 119.2 . . ?
C50 C51 C52 120.2(3) . . ?
C50 C51 H51 119.9 . . ?
C52 C51 H51 119.9 . . ?
C51 C52 C53 120.8(3) . . ?
C51 C52 H52 119.6 . . ?
C53 C52 H52 119.6 . . ?
C52 C53 C48 118.3(2) . . ?
C52 C53 C54 120.0(2) . . ?
C48 C53 C54 121.7(2) . . ?
C53 C54 C56 111.0(2) . . ?
C53 C54 C55 112.1(2) . . ?
C56 C54 C55 109.9(2) . . ?
C53 C54 H54 107.9 . . ?
C56 C54 H54 107.9 . . ?
C55 C54 H54 107.9 . . ?
C54 C55 H55A 109.5 . . ?
C54 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C54 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C54 C56 H56A 109.5 . . ?
C54 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C54 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C49 C57 C58 111.5(3) . . ?
C49 C57 C59 111.6(2) . . ?
C58 C57 C59 111.3(3) . . ?
C49 C57 H57 107.4 . . ?
C58 C57 H57 107.4 . . ?
C59 C57 H57 107.4 . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C57 C59 H59A 109.5 . . ?
C57 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C57 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?

_refine_diff_density_max         0.226
_refine_diff_density_min         -0.297
_refine_diff_density_rms         0.051


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 0.011 824 166 ' '
2 0.000 0.234 0.250 77 8 ' '
3 0.000 0.500 0.844 822 166 ' '
4 0.500 0.268 0.750 76 8 ' '
5 0.500 0.732 0.250 75 8 ' '
6 0.000 0.768 0.750 76 8 ' '
_platon_squeeze_details          
;
The unit cell contains 6 toluene molecules which have been treated as a diffuse contribution to the overall scattering without specific atom positions by SQUEEZE/PLATON.A.L.Spek, J.Appl.Cryst. 2003, 36, 7-13. 
;

