# Electronic Supplementary Material (ESI) for Chemical Science.
# 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_j
_database_code_depnum_ccdc_archive 'CCDC 1433722'
_audit_update_record             
;
2015-10-28 deposited with the CCDC.
2016-03-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C48 H47 N10 O10.50 S2'
_chemical_formula_weight         996.08

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   16.853(3)
_cell_length_b                   17.211(3)
_cell_length_c                   18.087(4)
_cell_angle_alpha                99.16(3)
_cell_angle_beta                 91.70(3)
_cell_angle_gamma                96.78(3)
_cell_volume                     5136.5(18)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    18069
_cell_measurement_theta_min      1.14
_cell_measurement_theta_max      25.00

_exptl_crystal_description       needle
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.288
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2084
_exptl_absorpt_coefficient_mu    0.170
_exptl_absorpt_correction_type   None
_exptl_absorpt_correction_T_max  0.0000
_exptl_absorpt_correction_T_min  0.0000
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       
;
Saturn724+ (2x2 bin mode)
;
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measurement_method       dtprofit.ref
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            56738
_diffrn_reflns_av_R_equivalents  0.1242
_diffrn_reflns_av_sigmaI/netI    0.1454
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.14
_diffrn_reflns_theta_max         25.00
_reflns_number_total             18069
_reflns_number_gt                9392
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2007)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0400P)²+60.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         18069
_refine_ls_number_parameters     1204
_refine_ls_number_restraints     55
_refine_ls_R_factor_all          0.2232
_refine_ls_R_factor_gt           0.1539
_refine_ls_wR_factor_ref         0.3478
_refine_ls_wR_factor_gt          0.3146
_refine_ls_goodness_of_fit_ref   0.997
_refine_ls_restrained_S_all      1.001
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.48369(13) 0.69512(14) 0.07506(13) 0.0382(5) Uani 1 1 d . . .
S2 S 0.8603(4) 0.6942(4) 0.2244(4) 0.165(3) Uani 1 1 d . . .
S3 S 0.7520(4) 0.4708(2) 0.4960(2) 0.1055(15) Uani 1 1 d . . .
S4 S 0.0568(4) 0.0513(4) 0.1577(4) 0.0846(11) Uani 0.50 1 d PD . .
S5 S -0.1552(4) 0.0968(4) 0.4771(4) 0.0846(11) Uani 0.50 1 d PD . .
O1 O 0.6460(4) 0.9747(4) 0.9670(4) 0.0551(18) Uani 1 1 d . . .
O2 O 0.3296(5) 1.1990(5) 0.3312(4) 0.075(2) Uani 1 1 d . . .
O3 O 0.4050(5) 0.4425(5) 0.3047(4) 0.062(2) Uani 1 1 d . . .
O4 O -0.0532(4) 0.6455(5) -0.2641(5) 0.072(2) Uani 1 1 d . . .
O5 O 0.4833(4) 0.7261(4) 0.0046(3) 0.0481(16) Uani 1 1 d . . .
O6 O 0.4032(4) 0.6755(4) 0.0993(4) 0.0487(17) Uani 1 1 d . . .
O7 O 0.5349(4) 0.7438(4) 0.1342(4) 0.0580(19) Uani 1 1 d . . .
O8 O 0.9309(11) 0.7511(10) 0.2269(10) 0.218(9) Uani 1 1 d . . .
O9 O 0.8617(9) 0.6284(8) 0.1642(7) 0.164(6) Uani 1 1 d . . .
O10 O 0.7890(9) 0.7327(8) 0.2278(7) 0.179(7) Uani 1 1 d . . .
O11 O 0.7556(7) 0.5438(5) 0.5507(4) 0.097(3) Uani 1 1 d . . .
O12 O 0.8270(10) 0.4320(8) 0.5018(6) 0.166(6) Uani 1 1 d . . .
O13 O 0.6787(10) 0.4182(6) 0.4947(6) 0.167(6) Uani 1 1 d . . .
O14 O 0.0399(8) -0.0348(5) 0.1533(9) 0.0846(11) Uani 0.50 1 d PD . .
O15 O 0.1397(5) 0.0748(8) 0.1472(9) 0.0846(11) Uani 0.50 1 d PD . .
O16 O 0.0014(7) 0.0840(8) 0.1124(8) 0.0846(11) Uani 0.50 1 d PD . .
O17 O -0.1019(7) 0.0565(8) 0.5167(8) 0.0846(11) Uani 0.50 1 d PD . .
O18 O -0.1458(8) 0.1820(5) 0.5011(8) 0.0846(11) Uani 0.50 1 d PD . .
O19 O -0.2375(5) 0.0618(8) 0.4711(8) 0.0846(11) Uani 0.50 1 d PD . .
N1 N 0.5920(5) 1.3352(5) 0.7009(4) 0.049(2) Uani 1 1 d . . .
N2 N 0.6638(5) 1.2388(5) 0.6877(4) 0.045(2) Uani 1 1 d . . .
N3 N 0.6533(5) 1.1304(4) 0.7482(4) 0.0418(19) Uani 1 1 d . . .
N4 N 0.6316(4) 1.0250(4) 0.8141(4) 0.0417(18) Uani 1 1 d . . .
H4A H 0.6475 0.9835 0.8276 0.050 Uiso 1 1 calc R . .
N5 N 0.5199(5) 0.9388(4) 0.9094(4) 0.0402(18) Uani 1 1 d . . .
N6 N 0.3900(4) 0.7860(4) 0.5401(4) 0.0374(18) Uani 1 1 d . . .
N7 N 0.4530(4) 0.8538(4) 0.4665(4) 0.0320(16) Uani 1 1 d . . .
N8 N 0.4265(4) 0.9708(4) 0.4309(4) 0.0336(16) Uani 1 1 d . . .
N9 N 0.3902(4) 1.0884(4) 0.4018(4) 0.0429(19) Uani 1 1 d . . .
H9A H 0.4013 1.1301 0.3816 0.051 Uiso 1 1 calc R . .
N10 N 0.2802(5) 1.2184(5) 0.4494(4) 0.050(2) Uani 1 1 d . . .
N11 N 0.2444(4) 0.8042(4) 0.0847(4) 0.0384(18) Uani 1 1 d . . .
N12 N 0.1866(4) 0.7328(4) 0.1606(4) 0.0377(18) Uani 1 1 d . . .
N13 N 0.2235(4) 0.6162(4) 0.1933(4) 0.0312(16) Uani 1 1 d . . .
N14 N 0.2674(4) 0.5010(4) 0.2198(4) 0.0390(18) Uani 1 1 d . . .
H14A H 0.2636 0.4637 0.2466 0.047 Uiso 1 1 calc R . .
N15 N 0.3765(4) 0.3766(4) 0.1838(4) 0.0374(17) Uani 1 1 d . . .
N16 N 0.0144(4) 0.2534(4) -0.0241(4) 0.0379(17) Uani 1 1 d . . .
N17 N -0.0557(4) 0.3518(4) -0.0175(4) 0.0386(18) Uani 1 1 d . . .
N18 N -0.0442(4) 0.4549(4) -0.0844(4) 0.0397(18) Uani 1 1 d . . .
N19 N -0.0264(5) 0.5585(4) -0.1529(4) 0.045(2) Uani 1 1 d . . .
H19C H -0.0418 0.6017 -0.1630 0.054 Uiso 1 1 calc R . .
N20 N 0.0813(5) 0.6437(4) -0.2575(4) 0.0420(19) Uani 1 1 d . . .
C1 C 0.6067(6) 1.2682(6) 0.7262(5) 0.041(2) Uani 1 1 d . . .
H1A H 0.5808 1.2468 0.7644 0.049 Uiso 1 1 calc R . .
C2 C 0.6454(6) 1.3497(6) 0.6464(5) 0.052(3) Uani 1 1 d . . .
H2A H 0.6491 1.3927 0.6209 0.063 Uiso 1 1 calc R . .
C3 C 0.6905(6) 1.2909(6) 0.6372(5) 0.049(3) Uani 1 1 d . . .
H3A H 0.7315 1.2849 0.6042 0.059 Uiso 1 1 calc R . .
C4 C 0.6953(6) 1.1660(5) 0.6989(5) 0.045(2) Uani 1 1 d . . .
C5 C 0.7578(6) 1.1392(6) 0.6622(5) 0.047(2) Uani 1 1 d . . .
H5A H 0.7845 1.1671 0.6284 0.056 Uiso 1 1 calc R . .
C6 C 0.7801(7) 1.0694(6) 0.6770(6) 0.059(3) Uani 1 1 d . . .
H6A H 0.8225 1.0484 0.6527 0.071 Uiso 1 1 calc R . .
C7 C 0.7399(6) 1.0301(6) 0.7277(6) 0.055(3) Uani 1 1 d . . .
H7A H 0.7553 0.9829 0.7386 0.066 Uiso 1 1 calc R . .
C8 C 0.6755(5) 1.0622(5) 0.7628(5) 0.038(2) Uani 1 1 d . . .
C9 C 0.5847(6) 0.9258(6) 0.9478(5) 0.049(2) Uani 1 1 d . . .
H9B H 0.5843 0.8759 0.9616 0.058 Uiso 1 1 calc R . .
C10 C 0.5648(6) 1.0513(5) 0.8438(5) 0.042(2) Uani 1 1 d . . .
H10A H 0.5538 1.1004 0.8337 0.051 Uiso 1 1 calc R . .
C11 C 0.5115(6) 1.0146(5) 0.8870(5) 0.045(2) Uani 1 1 d . . .
H11A H 0.4677 1.0398 0.9028 0.054 Uiso 1 1 calc R . .
C12 C 0.4464(6) 0.8832(6) 0.9035(5) 0.049(3) Uani 1 1 d . . .
H12A H 0.4049 0.9094 0.9296 0.058 Uiso 1 1 calc R . .
H12B H 0.4560 0.8387 0.9281 0.058 Uiso 1 1 calc R . .
C13 C 0.4168(5) 0.8518(5) 0.8217(5) 0.034(2) Uani 1 1 d . . .
C14 C 0.4457(5) 0.7868(5) 0.7805(5) 0.044(2) Uani 1 1 d . . .
H14B H 0.4848 0.7626 0.8023 0.053 Uiso 1 1 calc R . .
C15 C 0.4175(6) 0.7576(6) 0.7083(5) 0.050(3) Uani 1 1 d . . .
H15A H 0.4382 0.7142 0.6819 0.060 Uiso 1 1 calc R . .
C16 C 0.3588(5) 0.7911(5) 0.6738(5) 0.039(2) Uani 1 1 d . . .
C17 C 0.3300(5) 0.8579(5) 0.7148(5) 0.039(2) Uani 1 1 d . . .
H17A H 0.2917 0.8828 0.6928 0.047 Uiso 1 1 calc R . .
C18 C 0.3586(6) 0.8864(5) 0.7878(5) 0.042(2) Uani 1 1 d . . .
H18A H 0.3382 0.9297 0.8146 0.050 Uiso 1 1 calc R . .
C19 C 0.3304(6) 0.7617(6) 0.5934(5) 0.046(2) Uani 1 1 d . . .
H19A H 0.3197 0.7043 0.5854 0.055 Uiso 1 1 calc R . .
H19B H 0.2808 0.7824 0.5835 0.055 Uiso 1 1 calc R . .
C20 C 0.3896(5) 0.8482(5) 0.5071(5) 0.036(2) Uani 1 1 d . . .
H20A H 0.3509 0.8827 0.5116 0.043 Uiso 1 1 calc R . .
C21 C 0.4549(5) 0.7485(5) 0.5205(5) 0.040(2) Uani 1 1 d . . .
H21A H 0.4681 0.7026 0.5362 0.048 Uiso 1 1 calc R . .
C22 C 0.4961(5) 0.7897(5) 0.4744(5) 0.040(2) Uani 1 1 d . . .
H22A H 0.5434 0.7786 0.4522 0.048 Uiso 1 1 calc R . .
C23 C 0.4731(5) 0.9148(5) 0.4194(4) 0.033(2) Uani 1 1 d . . .
C24 C 0.5348(6) 0.9094(6) 0.3725(5) 0.047(2) Uani 1 1 d . . .
H24A H 0.5666 0.8685 0.3692 0.057 Uiso 1 1 calc R . .
C25 C 0.5464(5) 0.9710(6) 0.3293(5) 0.045(2) Uani 1 1 d . . .
H25A H 0.5863 0.9713 0.2948 0.054 Uiso 1 1 calc R . .
C26 C 0.4980(5) 1.0306(5) 0.3387(5) 0.041(2) Uani 1 1 d . . .
H26A H 0.5050 1.0718 0.3109 0.049 Uiso 1 1 calc R . .
C27 C 0.4395(5) 1.0286(5) 0.3894(5) 0.035(2) Uani 1 1 d . . .
C28 C 0.3068(7) 1.2414(7) 0.3871(6) 0.068(3) Uani 1 1 d . . .
H28A H 0.3087 1.2951 0.3848 0.082 Uiso 1 1 calc R . .
C29 C 0.3243(6) 1.0836(6) 0.4450(5) 0.047(2) Uani 1 1 d . . .
H29A H 0.3118 1.0356 0.4621 0.056 Uiso 1 1 calc R . .
C30 C 0.2759(5) 1.1389(6) 0.4658(5) 0.044(2) Uani 1 1 d . . .
H30A H 0.2338 1.1237 0.4947 0.053 Uiso 1 1 calc R . .
C31 C 0.2576(6) 1.2773(6) 0.5099(6) 0.056(3) Uani 1 1 d . . .
H31A H 0.2109 1.2548 0.5329 0.067 Uiso 1 1 calc R . .
H31B H 0.2435 1.3228 0.4893 0.067 Uiso 1 1 calc R . .
C32 C 0.3254(6) 1.3041(6) 0.5691(6) 0.049(3) Uani 1 1 d . . .
C33 C 0.3850(7) 1.3633(6) 0.5569(6) 0.055(3) Uani 1 1 d . . .
H33A H 0.3812 1.3867 0.5142 0.066 Uiso 1 1 calc R . .
C34 C 0.4487(7) 1.3875(6) 0.6066(5) 0.051(3) Uani 1 1 d . . .
H34A H 0.4885 1.4261 0.5966 0.061 Uiso 1 1 calc R . .
C35 C 0.4550(7) 1.3554(6) 0.6716(5) 0.051(3) Uani 1 1 d . . .
C36 C 0.3922(6) 1.2954(6) 0.6846(5) 0.048(3) Uani 1 1 d . . .
H36A H 0.3952 1.2733 0.7281 0.057 Uiso 1 1 calc R . .
C37 C 0.3288(6) 1.2703(5) 0.6351(5) 0.045(2) Uani 1 1 d . . .
H37A H 0.2885 1.2317 0.6445 0.054 Uiso 1 1 calc R . .
C38 C 0.5276(7) 1.3812(6) 0.7267(6) 0.060(3) Uani 1 1 d . . .
H38A H 0.5450 1.4374 0.7290 0.072 Uiso 1 1 calc R . .
H38B H 0.5135 1.3721 0.7765 0.072 Uiso 1 1 calc R . .
C39 C 0.2468(5) 0.7388(5) 0.1152(5) 0.0325(19) Uani 1 1 d . . .
H39A H 0.2844 0.7034 0.1063 0.039 Uiso 1 1 calc R . .
C40 C 0.1786(5) 0.8402(5) 0.1111(5) 0.042(2) Uani 1 1 d . . .
H40A H 0.1620 0.8860 0.0980 0.051 Uiso 1 1 calc R . .
C41 C 0.1448(6) 0.7971(5) 0.1579(5) 0.041(2) Uani 1 1 d . . .
H41A H 0.1001 0.8079 0.1848 0.049 Uiso 1 1 calc R . .
C42 C 0.1731(5) 0.6698(5) 0.2051(5) 0.037(2) Uani 1 1 d . . .
C43 C 0.1129(6) 0.6684(6) 0.2560(5) 0.048(2) Uani 1 1 d . . .
H43A H 0.0776 0.7064 0.2613 0.058 Uiso 1 1 calc R . .
C44 C 0.1078(5) 0.6092(6) 0.2975(5) 0.044(2) Uani 1 1 d . . .
H44A H 0.0699 0.6074 0.3338 0.053 Uiso 1 1 calc R . .
C45 C 0.1581(6) 0.5523(5) 0.2863(5) 0.045(2) Uani 1 1 d . . .
H45A H 0.1534 0.5106 0.3135 0.054 Uiso 1 1 calc R . .
C46 C 0.2168(5) 0.5570(5) 0.2335(5) 0.034(2) Uani 1 1 d . . .
C47 C 0.3934(6) 0.3818(7) 0.2573(6) 0.053(3) Uani 1 1 d . . .
H47A H 0.3969 0.3342 0.2747 0.064 Uiso 1 1 calc R . .
C48 C 0.3247(5) 0.4990(5) 0.1661(4) 0.036(2) Uani 1 1 d . . .
H48A H 0.3293 0.5405 0.1388 0.043 Uiso 1 1 calc R . .
C49 C 0.3734(5) 0.4443(5) 0.1497(5) 0.039(2) Uani 1 1 d . . .
H49A H 0.4088 0.4513 0.1122 0.047 Uiso 1 1 calc R . .
C50 C 0.3752(6) 0.3015(5) 0.1345(6) 0.047(2) Uani 1 1 d . . .
H50A H 0.3831 0.2605 0.1642 0.057 Uiso 1 1 calc R . .
H50B H 0.4192 0.3049 0.1012 0.057 Uiso 1 1 calc R . .
C51 C 0.2962(6) 0.2780(5) 0.0874(6) 0.044(2) Uani 1 1 d . . .
C52 C 0.2942(6) 0.2674(6) 0.0095(5) 0.051(3) Uani 1 1 d . . .
H52A H 0.3417 0.2763 -0.0144 0.062 Uiso 1 1 calc R . .
C53 C 0.2249(6) 0.2444(7) -0.0326(6) 0.064(3) Uani 1 1 d . . .
H53A H 0.2250 0.2396 -0.0845 0.076 Uiso 1 1 calc R . .
C54 C 0.1532(5) 0.2278(5) 0.0025(5) 0.039(2) Uani 1 1 d . . .
C55 C 0.1531(6) 0.2378(6) 0.0787(6) 0.047(2) Uani 1 1 d . . .
H55A H 0.1053 0.2282 0.1020 0.057 Uiso 1 1 calc R . .
C56 C 0.2243(5) 0.2625(6) 0.1221(5) 0.045(2) Uani 1 1 d . . .
H56A H 0.2238 0.2686 0.1741 0.055 Uiso 1 1 calc R . .
C57 C 0.0770(6) 0.1997(6) -0.0450(6) 0.054(3) Uani 1 1 d . . .
H57A H 0.0880 0.1986 -0.0975 0.064 Uiso 1 1 calc R . .
H57B H 0.0572 0.1462 -0.0381 0.064 Uiso 1 1 calc R . .
C58 C 0.0042(5) 0.3191(6) -0.0520(5) 0.040(2) Uani 1 1 d . . .
H58A H 0.0338 0.3387 -0.0891 0.048 Uiso 1 1 calc R . .
C59 C -0.0388(5) 0.2437(6) 0.0306(5) 0.047(2) Uani 1 1 d . . .
H59A H -0.0435 0.2034 0.0595 0.057 Uiso 1 1 calc R . .
C60 C -0.0830(5) 0.3049(5) 0.0337(5) 0.037(2) Uani 1 1 d . . .
H60A H -0.1248 0.3138 0.0652 0.044 Uiso 1 1 calc R . .
C61 C -0.0844(5) 0.4221(5) -0.0317(5) 0.0320(19) Uani 1 1 d . . .
C62 C -0.1486(5) 0.4488(6) 0.0038(5) 0.044(2) Uani 1 1 d . . .
H62A H -0.1740 0.4228 0.0396 0.052 Uiso 1 1 calc R . .
C63 C -0.1743(6) 0.5173(6) -0.0164(5) 0.049(2) Uani 1 1 d . . .
H63A H -0.2181 0.5381 0.0055 0.059 Uiso 1 1 calc R . .
C64 C -0.1327(6) 0.5547(6) -0.0707(5) 0.048(2) Uani 1 1 d . . .
H64A H -0.1484 0.6003 -0.0851 0.057 Uiso 1 1 calc R . .
C65 C -0.0679(5) 0.5213(6) -0.1018(5) 0.040(2) Uani 1 1 d . . .
C66 C 0.0130(7) 0.6751(7) -0.2718(6) 0.059(3) Uani 1 1 d . . .
H66A H 0.0184 0.7235 -0.2889 0.071 Uiso 1 1 calc R . .
C67 C 0.0383(5) 0.5319(6) -0.1895(5) 0.044(2) Uani 1 1 d . . .
H67A H 0.0512 0.4830 -0.1805 0.053 Uiso 1 1 calc R . .
C68 C 0.0852(6) 0.5671(6) -0.2362(5) 0.048(2) Uani 1 1 d . . .
H68A H 0.1249 0.5387 -0.2573 0.058 Uiso 1 1 calc R . .
C69 C 0.1611(6) 0.6876(6) -0.2663(5) 0.047(2) Uani 1 1 d . . .
H69A H 0.1547 0.7277 -0.2973 0.057 Uiso 1 1 calc R . .
H69B H 0.1948 0.6510 -0.2920 0.057 Uiso 1 1 calc R . .
C70 C 0.2020(5) 0.7268(5) -0.1919(5) 0.035(2) Uani 1 1 d . . .
C71 C 0.2575(6) 0.6904(6) -0.1554(6) 0.046(2) Uani 1 1 d . . .
H71A H 0.2733 0.6429 -0.1788 0.056 Uiso 1 1 calc R . .
C72 C 0.2895(5) 0.7245(5) -0.0844(5) 0.036(2) Uani 1 1 d . . .
H72A H 0.3260 0.6993 -0.0602 0.044 Uiso 1 1 calc R . .
C73 C 0.2675(5) 0.7960(5) -0.0490(5) 0.036(2) Uani 1 1 d . . .
C74 C 0.2155(5) 0.8340(5) -0.0864(5) 0.042(2) Uani 1 1 d . . .
H74A H 0.2025 0.8832 -0.0643 0.051 Uiso 1 1 calc R . .
C75 C 0.1820(5) 0.7992(5) -0.1574(5) 0.041(2) Uani 1 1 d . . .
H75A H 0.1460 0.8249 -0.1816 0.050 Uiso 1 1 calc R . .
C76 C 0.2992(6) 0.8303(6) 0.0293(5) 0.048(2) Uani 1 1 d . . .
H76A H 0.3512 0.8136 0.0378 0.058 Uiso 1 1 calc R . .
H76B H 0.3057 0.8878 0.0352 0.058 Uiso 1 1 calc R . .
C77 C 0.4084(5) 0.5407(6) -0.0334(5) 0.042(2) Uani 1 1 d . . .
H77A H 0.3853 0.5876 -0.0259 0.050 Uiso 1 1 calc R . .
C78 C 0.4823(5) 0.5359(5) 0.0058(5) 0.036(2) Uani 1 1 d . . .
C79 C 0.5248(5) 0.6026(5) 0.0572(5) 0.0320(19) Uani 1 1 d . . .
C80 C 0.5944(5) 0.5961(6) 0.0939(5) 0.039(2) Uani 1 1 d . . .
H80A H 0.6202 0.6392 0.1271 0.047 Uiso 1 1 calc R . .
C81 C 0.6281(5) 0.5232(6) 0.0814(5) 0.046(2) Uani 1 1 d . . .
H81A H 0.6760 0.5193 0.1067 0.055 Uiso 1 1 calc R . .
C82 C 0.8662(11) 0.6575(11) 0.3102(10) 0.104(6) Uani 1 1 d . . .
C83 C 0.9282(14) 0.6825(13) 0.3574(15) 0.150(10) Uani 1 1 d . . .
H83A H 0.9665 0.7216 0.3457 0.180 Uiso 1 1 calc R . .
C84 C 0.9398(10) 0.6524(12) 0.4264(13) 0.128(7) Uani 1 1 d . . .
H84A H 0.9830 0.6736 0.4595 0.154 Uiso 1 1 calc R . .
C85 C 0.8866(9) 0.5929(9) 0.4420(8) 0.086(4) Uani 1 1 d . . .
H85A H 0.8947 0.5711 0.4850 0.104 Uiso 1 1 calc R . .
C86 C 0.8171(8) 0.5626(7) 0.3922(6) 0.066(3) Uani 1 1 d . . .
C87 C 0.7564(9) 0.5028(7) 0.4070(6) 0.068(3) Uani 1 1 d . . .
C88 C 0.6971(8) 0.4739(7) 0.3568(7) 0.070(3) Uani 1 1 d . . .
H88A H 0.6595 0.4332 0.3666 0.084 Uiso 1 1 calc R . .
C89 C 0.6898(10) 0.5030(9) 0.2899(7) 0.094(5) Uani 1 1 d . . .
H89A H 0.6475 0.4819 0.2556 0.112 Uiso 1 1 calc R . .
C90 C 0.7437(9) 0.5618(9) 0.2744(7) 0.078(4) Uani 1 1 d . . .
H90A H 0.7374 0.5820 0.2301 0.093 Uiso 1 1 calc R . .
C91 C 0.8085(8) 0.5926(8) 0.3238(7) 0.069(4) Uani 1 1 d . . .
C92 C 0.0344(8) 0.0870(11) 0.2524(6) 0.0846(11) Uani 0.50 1 d PD . .
C93 C 0.0913(9) 0.1391(12) 0.2991(8) 0.0846(11) Uani 0.50 1 d PD . .
H93A H 0.1418 0.1519 0.2817 0.102 Uiso 0.50 1 calc PR . .
C94 C 0.0740(9) 0.1723(12) 0.3707(9) 0.0846(11) Uani 0.50 1 d PD . .
H94A H 0.1115 0.2092 0.4003 0.102 Uiso 0.50 1 calc PR . .
C95 C 0.0008(9) 0.1502(13) 0.3979(8) 0.0846(11) Uani 0.50 1 d PD . .
H95A H -0.0082 0.1668 0.4481 0.102 Uiso 0.50 1 calc PR . .
C96 C -0.0604(8) 0.1035(12) 0.3515(7) 0.0846(11) Uani 0.50 1 d PD . .
C97 C -0.1323(8) 0.0780(11) 0.3811(6) 0.0846(11) Uani 0.50 1 d PD . .
C98 C -0.1864(10) 0.0177(12) 0.3384(8) 0.0846(11) Uani 0.50 1 d PD . .
H98A H -0.2305 -0.0053 0.3605 0.102 Uiso 0.50 1 calc PR . .
C99 C -0.1739(10) -0.0077(12) 0.2629(8) 0.0846(11) Uani 0.50 1 d PD . .
H99A H -0.2133 -0.0416 0.2327 0.102 Uiso 0.50 1 calc PR . .
C100 C -0.1018(9) 0.0183(12) 0.2328(8) 0.0846(11) Uani 0.50 1 d PD . .
H10B H -0.0934 0.0017 0.1825 0.102 Uiso 0.50 1 calc PR . .
C101 C -0.0421(8) 0.0693(13) 0.2785(7) 0.0846(11) Uani 0.50 1 d PD . .


_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 O7 1.443(7) . ?
S1 O6 1.456(7) . ?
S1 O5 1.457(6) . ?
S1 C79 1.797(8) . ?
S2 O10 1.438(12) . ?
S2 O9 1.443(14) . ?
S2 O8 1.444(19) . ?
S2 C82 1.771(17) . ?
S3 O13 1.440(14) . ?
S3 O11 1.464(8) . ?
S3 O12 1.507(14) . ?
S3 C87 1.783(12) . ?
S4 O15 1.435(8) . ?
S4 O16 1.443(8) . ?
S4 O14 1.464(8) . ?
S4 C92 1.793(8) . ?
S5 O17 1.437(8) . ?
S5 O19 1.440(8) . ?
S5 O18 1.451(8) . ?
S5 C97 1.777(8) . ?
O1 C9 1.256(11) . ?
O2 C28 1.247(12) . ?
O3 C47 1.233(12) . ?
O4 C66 1.191(12) . ?
N1 C1 1.353(11) . ?
N1 C2 1.388(12) . ?
N1 C38 1.462(13) . ?
N2 C1 1.307(12) . ?
N2 C3 1.425(11) . ?
N2 C4 1.458(12) . ?
N3 C8 1.336(11) . ?
N3 C4 1.335(11) . ?
N4 C10 1.356(11) . ?
N4 C8 1.392(11) . ?
N4 H4A 0.8600 . ?
N5 C9 1.338(12) . ?
N5 C11 1.447(11) . ?
N5 C12 1.463(12) . ?
N6 C20 1.306(10) . ?
N6 C21 1.362(11) . ?
N6 C19 1.483(11) . ?
N7 C20 1.318(10) . ?
N7 C22 1.414(11) . ?
N7 C23 1.470(10) . ?
N8 C23 1.308(11) . ?
N8 C27 1.341(10) . ?
N9 C29 1.378(11) . ?
N9 C27 1.392(11) . ?
N9 H9A 0.8600 . ?
N10 C28 1.327(13) . ?
N10 C30 1.440(12) . ?
N10 C31 1.460(12) . ?
N11 C39 1.334(10) . ?
N11 C40 1.393(11) . ?
N11 C76 1.470(11) . ?
N12 C39 1.329(10) . ?
N12 C41 1.387(10) . ?
N12 C42 1.451(11) . ?
N13 C42 1.325(11) . ?
N13 C46 1.338(10) . ?
N14 C46 1.360(10) . ?
N14 C48 1.389(10) . ?
N14 H14A 0.8600 . ?
N15 C47 1.339(12) . ?
N15 C49 1.408(10) . ?
N15 C50 1.446(11) . ?
N16 C58 1.336(11) . ?
N16 C59 1.371(11) . ?
N16 C57 1.500(11) . ?
N17 C58 1.337(11) . ?
N17 C60 1.378(11) . ?
N17 C61 1.411(11) . ?
N18 C65 1.334(11) . ?
N18 C61 1.343(10) . ?
N19 C65 1.371(11) . ?
N19 C67 1.378(11) . ?
N19 H19C 0.8600 . ?
N20 C66 1.363(12) . ?
N20 C68 1.439(12) . ?
N20 C69 1.488(11) . ?
C1 H1A 0.9300 . ?
C2 C3 1.328(14) . ?
C2 H2A 0.9300 . ?
C3 H3A 0.9300 . ?
C4 C5 1.349(13) . ?
C5 C6 1.363(14) . ?
C5 H5A 0.9300 . ?
C6 C7 1.373(14) . ?
C6 H6A 0.9300 . ?
C7 C8 1.398(13) . ?
C7 H7A 0.9300 . ?
C9 H9B 0.9300 . ?
C10 C11 1.371(12) . ?
C10 H10A 0.9300 . ?
C11 H11A 0.9300 . ?
C12 C13 1.539(12) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 C18 1.382(12) . ?
C13 C14 1.389(12) . ?
C14 C15 1.372(12) . ?
C14 H14B 0.9300 . ?
C15 C16 1.384(13) . ?
C15 H15A 0.9300 . ?
C16 C17 1.410(12) . ?
C16 C19 1.505(12) . ?
C17 C18 1.384(12) . ?
C17 H17A 0.9300 . ?
C18 H18A 0.9300 . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 H20A 0.9300 . ?
C21 C22 1.336(12) . ?
C21 H21A 0.9300 . ?
C22 H22A 0.9300 . ?
C23 C24 1.363(12) . ?
C24 C25 1.413(13) . ?
C24 H24A 0.9300 . ?
C25 C26 1.377(13) . ?
C25 H25A 0.9300 . ?
C26 C27 1.369(12) . ?
C26 H26A 0.9300 . ?
C28 H28A 0.9300 . ?
C29 C30 1.342(13) . ?
C29 H29A 0.9300 . ?
C30 H30A 0.9300 . ?
C31 C32 1.521(14) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C32 C33 1.392(14) . ?
C32 C37 1.412(13) . ?
C33 C34 1.360(14) . ?
C33 H33A 0.9300 . ?
C34 C35 1.383(13) . ?
C34 H34A 0.9300 . ?
C35 C36 1.440(14) . ?
C35 C38 1.532(14) . ?
C36 C37 1.357(13) . ?
C36 H36A 0.9300 . ?
C37 H37A 0.9300 . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C39 H39A 0.9300 . ?
C40 C41 1.312(12) . ?
C40 H40A 0.9300 . ?
C41 H41A 0.9300 . ?
C42 C43 1.391(12) . ?
C43 C44 1.356(13) . ?
C43 H43A 0.9300 . ?
C44 C45 1.365(13) . ?
C44 H44A 0.9300 . ?
C45 C46 1.400(12) . ?
C45 H45A 0.9300 . ?
C47 H47A 0.9300 . ?
C48 C49 1.325(12) . ?
C48 H48A 0.9300 . ?
C49 H49A 0.9300 . ?
C50 C51 1.536(13) . ?
C50 H50A 0.9700 . ?
C50 H50B 0.9700 . ?
C51 C52 1.389(13) . ?
C51 C56 1.399(12) . ?
C52 C53 1.357(14) . ?
C52 H52A 0.9300 . ?
C53 C54 1.402(13) . ?
C53 H53A 0.9300 . ?
C54 C55 1.361(12) . ?
C54 C57 1.509(13) . ?
C55 C56 1.398(13) . ?
C55 H55A 0.9300 . ?
C56 H56A 0.9300 . ?
C57 H57A 0.9700 . ?
C57 H57B 0.9700 . ?
C58 H58A 0.9300 . ?
C59 C60 1.356(12) . ?
C59 H59A 0.9300 . ?
C60 H60A 0.9300 . ?
C61 C62 1.363(12) . ?
C62 C63 1.401(13) . ?
C62 H62A 0.9300 . ?
C63 C64 1.415(13) . ?
C63 H63A 0.9300 . ?
C64 C65 1.386(13) . ?
C64 H64A 0.9300 . ?
C66 H66A 0.9300 . ?
C67 C68 1.339(13) . ?
C67 H67A 0.9300 . ?
C68 H68A 0.9300 . ?
C69 C70 1.513(12) . ?
C69 H69A 0.9700 . ?
C69 H69B 0.9700 . ?
C70 C75 1.386(12) . ?
C70 C71 1.392(12) . ?
C71 C72 1.390(13) . ?
C71 H71A 0.9300 . ?
C72 C73 1.390(12) . ?
C72 H72A 0.9300 . ?
C73 C74 1.375(12) . ?
C73 C76 1.501(12) . ?
C74 C75 1.400(12) . ?
C74 H74A 0.9300 . ?
C75 H75A 0.9300 . ?
C76 H76A 0.9700 . ?
C76 H76B 0.9700 . ?
C77 C81 1.360(12) 2_665 ?
C77 C78 1.431(11) . ?
C77 H77A 0.9300 . ?
C78 C78 1.424(16) 2_665 ?
C78 C79 1.457(12) . ?
C79 C80 1.356(11) . ?
C80 C81 1.426(12) . ?
C80 H80A 0.9300 . ?
C81 C77 1.360(12) 2_665 ?
C81 H81A 0.9300 . ?
C82 C83 1.32(3) . ?
C82 C91 1.45(2) . ?
C83 C84 1.44(3) . ?
C83 H83A 0.9300 . ?
C84 C85 1.35(2) . ?
C84 H84A 0.9300 . ?
C85 C86 1.448(18) . ?
C85 H85A 0.9300 . ?
C86 C87 1.426(17) . ?
C86 C91 1.424(15) . ?
C87 C88 1.325(16) . ?
C88 C89 1.389(17) . ?
C88 H88A 0.9300 . ?
C89 C90 1.348(19) . ?
C89 H89A 0.9300 . ?
C90 C91 1.388(18) . ?
C90 H90A 0.9300 . ?
C92 C93 1.395(9) . ?
C92 C101 1.403(8) . ?
C93 C94 1.385(9) . ?
C93 H93A 0.9300 . ?
C94 C95 1.375(9) . ?
C94 H94A 0.9300 . ?
C95 C96 1.396(9) . ?
C95 H95A 0.9300 . ?
C96 C97 1.391(8) . ?
C96 C101 1.416(8) . ?
C97 C98 1.409(9) . ?
C98 C99 1.397(9) . ?
C98 H98A 0.9300 . ?
C99 C100 1.400(9) . ?
C99 H99A 0.9300 . ?
C100 C101 1.407(9) . ?
C100 H10B 0.9300 . ?

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
O7 S1 O6 111.9(4) . . ?
O7 S1 O5 114.3(4) . . ?
O6 S1 O5 112.2(4) . . ?
O7 S1 C79 105.4(4) . . ?
O6 S1 C79 105.5(4) . . ?
O5 S1 C79 106.8(4) . . ?
O10 S2 O9 116.3(11) . . ?
O10 S2 O8 111.1(9) . . ?
O9 S2 O8 111.4(8) . . ?
O10 S2 C82 104.6(6) . . ?
O9 S2 C82 107.9(8) . . ?
O8 S2 C82 104.6(11) . . ?
O13 S3 O11 114.1(7) . . ?
O13 S3 O12 114.7(9) . . ?
O11 S3 O12 111.1(8) . . ?
O13 S3 C87 107.1(7) . . ?
O11 S3 C87 105.0(5) . . ?
O12 S3 C87 103.7(7) . . ?
O15 S4 O16 114.9(7) . . ?
O15 S4 O14 111.2(7) . . ?
O16 S4 O14 113.5(7) . . ?
O15 S4 C92 109.4(8) . . ?
O16 S4 C92 104.5(8) . . ?
O14 S4 C92 102.2(8) . . ?
O17 S5 O19 114.8(7) . . ?
O17 S5 O18 113.8(7) . . ?
O19 S5 O18 112.9(7) . . ?
O17 S5 C97 106.5(8) . . ?
O19 S5 C97 99.5(7) . . ?
O18 S5 C97 108.0(8) . . ?
C1 N1 C2 108.7(9) . . ?
C1 N1 C38 123.8(9) . . ?
C2 N1 C38 127.4(9) . . ?
C1 N2 C3 108.9(9) . . ?
C1 N2 C4 123.8(8) . . ?
C3 N2 C4 127.2(9) . . ?
C8 N3 C4 116.9(8) . . ?
C10 N4 C8 123.0(8) . . ?
C10 N4 H4A 118.5 . . ?
C8 N4 H4A 118.5 . . ?
C9 N5 C11 122.6(8) . . ?
C9 N5 C12 120.3(8) . . ?
C11 N5 C12 115.6(8) . . ?
C20 N6 C21 109.9(8) . . ?
C20 N6 C19 125.0(8) . . ?
C21 N6 C19 125.0(7) . . ?
C20 N7 C22 108.0(7) . . ?
C20 N7 C23 125.5(7) . . ?
C22 N7 C23 126.5(7) . . ?
C23 N8 C27 115.8(7) . . ?
C29 N9 C27 122.9(8) . . ?
C29 N9 H9A 118.6 . . ?
C27 N9 H9A 118.6 . . ?
C28 N10 C30 125.3(9) . . ?
C28 N10 C31 119.4(9) . . ?
C30 N10 C31 115.2(8) . . ?
C39 N11 C40 108.2(7) . . ?
C39 N11 C76 125.4(7) . . ?
C40 N11 C76 126.3(8) . . ?
C39 N12 C41 107.5(8) . . ?
C39 N12 C42 123.2(7) . . ?
C41 N12 C42 129.2(8) . . ?
C42 N13 C46 117.9(7) . . ?
C46 N14 C48 125.3(7) . . ?
C46 N14 H14A 117.4 . . ?
C48 N14 H14A 117.4 . . ?
C47 N15 C49 122.0(8) . . ?
C47 N15 C50 120.0(8) . . ?
C49 N15 C50 117.0(7) . . ?
C58 N16 C59 109.7(8) . . ?
C58 N16 C57 126.3(8) . . ?
C59 N16 C57 123.9(8) . . ?
C58 N17 C60 107.6(8) . . ?
C58 N17 C61 125.3(8) . . ?
C60 N17 C61 127.1(7) . . ?
C65 N18 C61 116.7(8) . . ?
C65 N19 C67 124.9(8) . . ?
C65 N19 H19C 117.5 . . ?
C67 N19 H19C 117.5 . . ?
C66 N20 C68 125.6(8) . . ?
C66 N20 C69 120.6(8) . . ?
C68 N20 C69 113.7(8) . . ?
N2 C1 N1 108.1(8) . . ?
N2 C1 H1A 125.9 . . ?
N1 C1 H1A 125.9 . . ?
C3 C2 N1 107.6(8) . . ?
C3 C2 H2A 126.2 . . ?
N1 C2 H2A 126.2 . . ?
C2 C3 N2 106.5(9) . . ?
C2 C3 H3A 126.7 . . ?
N2 C3 H3A 126.7 . . ?
N3 C4 C5 125.9(9) . . ?
N3 C4 N2 110.9(9) . . ?
C5 C4 N2 123.2(9) . . ?
C4 C5 C6 117.0(9) . . ?
C4 C5 H5A 121.5 . . ?
C6 C5 H5A 121.5 . . ?
C5 C6 C7 120.0(11) . . ?
C5 C6 H6A 120.0 . . ?
C7 C6 H6A 120.0 . . ?
C6 C7 C8 119.0(10) . . ?
C6 C7 H7A 120.5 . . ?
C8 C7 H7A 120.5 . . ?
N3 C8 N4 116.9(8) . . ?
N3 C8 C7 121.1(9) . . ?
N4 C8 C7 122.1(9) . . ?
O1 C9 N5 125.9(10) . . ?
O1 C9 H9B 117.0 . . ?
N5 C9 H9B 117.0 . . ?
N4 C10 C11 128.1(9) . . ?
N4 C10 H10A 116.0 . . ?
C11 C10 H10A 116.0 . . ?
C10 C11 N5 123.6(9) . . ?
C10 C11 H11A 118.2 . . ?
N5 C11 H11A 118.2 . . ?
N5 C12 C13 112.6(7) . . ?
N5 C12 H12A 109.1 . . ?
C13 C12 H12A 109.1 . . ?
N5 C12 H12B 109.1 . . ?
C13 C12 H12B 109.1 . . ?
H12A C12 H12B 107.8 . . ?
C18 C13 C14 118.0(8) . . ?
C18 C13 C12 120.6(8) . . ?
C14 C13 C12 121.3(8) . . ?
C15 C14 C13 121.2(9) . . ?
C15 C14 H14B 119.4 . . ?
C13 C14 H14B 119.4 . . ?
C14 C15 C16 121.5(9) . . ?
C14 C15 H15A 119.2 . . ?
C16 C15 H15A 119.2 . . ?
C15 C16 C17 117.7(9) . . ?
C15 C16 C19 121.6(9) . . ?
C17 C16 C19 120.6(8) . . ?
C18 C17 C16 120.2(9) . . ?
C18 C17 H17A 119.9 . . ?
C16 C17 H17A 119.9 . . ?
C13 C18 C17 121.4(9) . . ?
C13 C18 H18A 119.3 . . ?
C17 C18 H18A 119.3 . . ?
N6 C19 C16 112.2(7) . . ?
N6 C19 H19A 109.2 . . ?
C16 C19 H19A 109.2 . . ?
N6 C19 H19B 109.2 . . ?
C16 C19 H19B 109.2 . . ?
H19A C19 H19B 107.9 . . ?
N6 C20 N7 108.8(8) . . ?
N6 C20 H20A 125.6 . . ?
N7 C20 H20A 125.6 . . ?
C22 C21 N6 107.5(8) . . ?
C22 C21 H21A 126.2 . . ?
N6 C21 H21A 126.2 . . ?
C21 C22 N7 105.8(8) . . ?
C21 C22 H22A 127.1 . . ?
N7 C22 H22A 127.1 . . ?
N8 C23 C24 128.2(8) . . ?
N8 C23 N7 111.3(7) . . ?
C24 C23 N7 120.5(8) . . ?
C23 C24 C25 114.6(9) . . ?
C23 C24 H24A 122.7 . . ?
C25 C24 H24A 122.7 . . ?
C26 C25 C24 119.3(9) . . ?
C26 C25 H25A 120.4 . . ?
C24 C25 H25A 120.4 . . ?
C27 C26 C25 119.2(9) . . ?
C27 C26 H26A 120.4 . . ?
C25 C26 H26A 120.4 . . ?
N8 C27 C26 123.0(8) . . ?
N8 C27 N9 115.8(8) . . ?
C26 C27 N9 121.2(8) . . ?
O2 C28 N10 127.3(11) . . ?
O2 C28 H28A 116.3 . . ?
N10 C28 H28A 116.3 . . ?
C30 C29 N9 128.7(9) . . ?
C30 C29 H29A 115.6 . . ?
N9 C29 H29A 115.6 . . ?
C29 C30 N10 128.8(9) . . ?
C29 C30 H30A 115.6 . . ?
N10 C30 H30A 115.6 . . ?
N10 C31 C32 111.4(7) . . ?
N10 C31 H31A 109.4 . . ?
C32 C31 H31A 109.4 . . ?
N10 C31 H31B 109.4 . . ?
C32 C31 H31B 109.4 . . ?
H31A C31 H31B 108.0 . . ?
C33 C32 C37 120.2(9) . . ?
C33 C32 C31 118.4(9) . . ?
C37 C32 C31 121.5(10) . . ?
C34 C33 C32 120.9(10) . . ?
C34 C33 H33A 119.5 . . ?
C32 C33 H33A 119.5 . . ?
C33 C34 C35 120.9(11) . . ?
C33 C34 H34A 119.5 . . ?
C35 C34 H34A 119.5 . . ?
C34 C35 C36 117.7(9) . . ?
C34 C35 C38 121.0(10) . . ?
C36 C35 C38 121.3(9) . . ?
C37 C36 C35 121.9(9) . . ?
C37 C36 H36A 119.1 . . ?
C35 C36 H36A 119.1 . . ?
C36 C37 C32 118.3(10) . . ?
C36 C37 H37A 120.8 . . ?
C32 C37 H37A 120.8 . . ?
N1 C38 C35 108.5(8) . . ?
N1 C38 H38A 110.0 . . ?
C35 C38 H38A 110.0 . . ?
N1 C38 H38B 110.0 . . ?
C35 C38 H38B 110.0 . . ?
H38A C38 H38B 108.4 . . ?
N12 C39 N11 108.6(7) . . ?
N12 C39 H39A 125.7 . . ?
N11 C39 H39A 125.7 . . ?
C41 C40 N11 106.9(8) . . ?
C41 C40 H40A 126.6 . . ?
N11 C40 H40A 126.6 . . ?
C40 C41 N12 108.7(8) . . ?
C40 C41 H41A 125.6 . . ?
N12 C41 H41A 125.6 . . ?
N13 C42 C43 124.4(9) . . ?
N13 C42 N12 113.9(7) . . ?
C43 C42 N12 121.7(8) . . ?
C44 C43 C42 117.1(9) . . ?
C44 C43 H43A 121.5 . . ?
C42 C43 H43A 121.5 . . ?
C43 C44 C45 120.2(9) . . ?
C43 C44 H44A 119.9 . . ?
C45 C44 H44A 119.9 . . ?
C44 C45 C46 119.5(9) . . ?
C44 C45 H45A 120.2 . . ?
C46 C45 H45A 120.2 . . ?
N13 C46 N14 117.7(7) . . ?
N13 C46 C45 120.8(8) . . ?
N14 C46 C45 121.4(8) . . ?
O3 C47 N15 127.4(10) . . ?
O3 C47 H47A 116.3 . . ?
N15 C47 H47A 116.3 . . ?
C49 C48 N14 127.1(8) . . ?
C49 C48 H48A 116.5 . . ?
N14 C48 H48A 116.5 . . ?
C48 C49 N15 126.0(8) . . ?
C48 C49 H49A 117.0 . . ?
N15 C49 H49A 117.0 . . ?
N15 C50 C51 112.1(7) . . ?
N15 C50 H50A 109.2 . . ?
C51 C50 H50A 109.2 . . ?
N15 C50 H50B 109.2 . . ?
C51 C50 H50B 109.2 . . ?
H50A C50 H50B 107.9 . . ?
C52 C51 C56 118.1(9) . . ?
C52 C51 C50 121.5(9) . . ?
C56 C51 C50 120.4(9) . . ?
C53 C52 C51 121.9(9) . . ?
C53 C52 H52A 119.0 . . ?
C51 C52 H52A 119.0 . . ?
C52 C53 C54 119.7(10) . . ?
C52 C53 H53A 120.1 . . ?
C54 C53 H53A 120.1 . . ?
C55 C54 C53 119.8(9) . . ?
C55 C54 C57 120.9(9) . . ?
C53 C54 C57 119.3(9) . . ?
C54 C55 C56 120.5(9) . . ?
C54 C55 H55A 119.8 . . ?
C56 C55 H55A 119.8 . . ?
C55 C56 C51 120.0(9) . . ?
C55 C56 H56A 120.0 . . ?
C51 C56 H56A 120.0 . . ?
N16 C57 C54 110.9(7) . . ?
N16 C57 H57A 109.5 . . ?
C54 C57 H57A 109.5 . . ?
N16 C57 H57B 109.5 . . ?
C54 C57 H57B 109.5 . . ?
H57A C57 H57B 108.0 . . ?
N16 C58 N17 108.4(8) . . ?
N16 C58 H58A 125.8 . . ?
N17 C58 H58A 125.8 . . ?
C60 C59 N16 105.8(8) . . ?
C60 C59 H59A 127.1 . . ?
N16 C59 H59A 127.1 . . ?
C59 C60 N17 108.6(8) . . ?
C59 C60 H60A 125.7 . . ?
N17 C60 H60A 125.7 . . ?
N18 C61 C62 126.2(8) . . ?
N18 C61 N17 112.8(8) . . ?
C62 C61 N17 121.0(8) . . ?
C61 C62 C63 116.5(9) . . ?
C61 C62 H62A 121.7 . . ?
C63 C62 H62A 121.7 . . ?
C62 C63 C64 119.1(9) . . ?
C62 C63 H63A 120.4 . . ?
C64 C63 H63A 120.4 . . ?
C65 C64 C63 118.1(9) . . ?
C65 C64 H64A 121.0 . . ?
C63 C64 H64A 121.0 . . ?
N18 C65 N19 118.6(8) . . ?
N18 C65 C64 123.3(9) . . ?
N19 C65 C64 118.1(9) . . ?
O4 C66 N20 125.3(11) . . ?
O4 C66 H66A 117.4 . . ?
N20 C66 H66A 117.4 . . ?
C68 C67 N19 128.6(9) . . ?
C68 C67 H67A 115.7 . . ?
N19 C67 H67A 115.7 . . ?
C67 C68 N20 127.7(9) . . ?
C67 C68 H68A 116.2 . . ?
N20 C68 H68A 116.2 . . ?
N20 C69 C70 112.4(7) . . ?
N20 C69 H69A 109.1 . . ?
C70 C69 H69A 109.1 . . ?
N20 C69 H69B 109.1 . . ?
C70 C69 H69B 109.1 . . ?
H69A C69 H69B 107.9 . . ?
C75 C70 C71 118.7(8) . . ?
C75 C70 C69 119.8(8) . . ?
C71 C70 C69 121.4(9) . . ?
C72 C71 C70 120.4(9) . . ?
C72 C71 H71A 119.8 . . ?
C70 C71 H71A 119.8 . . ?
C71 C72 C73 120.6(8) . . ?
C71 C72 H72A 119.7 . . ?
C73 C72 H72A 119.7 . . ?
C74 C73 C72 119.1(8) . . ?
C74 C73 C76 120.7(9) . . ?
C72 C73 C76 120.2(8) . . ?
C73 C74 C75 120.5(9) . . ?
C73 C74 H74A 119.7 . . ?
C75 C74 H74A 119.7 . . ?
C70 C75 C74 120.6(8) . . ?
C70 C75 H75A 119.7 . . ?
C74 C75 H75A 119.7 . . ?
N11 C76 C73 110.8(7) . . ?
N11 C76 H76A 109.5 . . ?
C73 C76 H76A 109.5 . . ?
N11 C76 H76B 109.5 . . ?
C73 C76 H76B 109.5 . . ?
H76A C76 H76B 108.1 . . ?
C81 C77 C78 120.2(9) 2_665 . ?
C81 C77 H77A 119.9 2_665 . ?
C78 C77 H77A 119.9 . . ?
C78 C78 C77 119.9(11) 2_665 . ?
C78 C78 C79 117.4(10) 2_665 . ?
C77 C78 C79 122.7(8) . . ?
C80 C79 C78 121.4(8) . . ?
C80 C79 S1 118.6(7) . . ?
C78 C79 S1 120.0(6) . . ?
C79 C80 C81 119.9(8) . . ?
C79 C80 H80A 120.1 . . ?
C81 C80 H80A 120.1 . . ?
C77 C81 C80 121.3(8) 2_665 . ?
C77 C81 H81A 119.4 2_665 . ?
C80 C81 H81A 119.4 . . ?
C83 C82 C91 119.8(18) . . ?
C83 C82 S2 119.8(18) . . ?
C91 C82 S2 119.8(15) . . ?
C82 C83 C84 123(2) . . ?
C82 C83 H83A 118.4 . . ?
C84 C83 H83A 118.4 . . ?
C85 C84 C83 119(2) . . ?
C85 C84 H84A 120.6 . . ?
C83 C84 H84A 120.6 . . ?
C84 C85 C86 120.6(16) . . ?
C84 C85 H85A 119.7 . . ?
C86 C85 H85A 119.7 . . ?
C87 C86 C91 117.2(12) . . ?
C87 C86 C85 123.7(11) . . ?
C91 C86 C85 119.1(13) . . ?
C88 C87 C86 120.7(11) . . ?
C88 C87 S3 117.4(11) . . ?
C86 C87 S3 121.7(9) . . ?
C87 C88 C89 121.5(14) . . ?
C87 C88 H88A 119.2 . . ?
C89 C88 H88A 119.2 . . ?
C90 C89 C88 120.3(14) . . ?
C90 C89 H89A 119.9 . . ?
C88 C89 H89A 119.9 . . ?
C89 C90 C91 120.7(12) . . ?
C89 C90 H90A 119.7 . . ?
C91 C90 H90A 119.7 . . ?
C90 C91 C86 119.5(13) . . ?
C90 C91 C82 122.2(14) . . ?
C86 C91 C82 118.2(14) . . ?
C93 C92 C101 119.0(8) . . ?
C93 C92 S4 119.7(8) . . ?
C101 C92 S4 121.1(7) . . ?
C94 C93 C92 121.2(9) . . ?
C94 C93 H93A 119.4 . . ?
C92 C93 H93A 119.4 . . ?
C95 C94 C93 119.4(10) . . ?
C95 C94 H94A 120.3 . . ?
C93 C94 H94A 120.3 . . ?
C94 C95 C96 121.4(9) . . ?
C94 C95 H95A 119.3 . . ?
C96 C95 H95A 119.3 . . ?
C97 C96 C95 120.4(9) . . ?
C97 C96 C101 120.0(8) . . ?
C95 C96 C101 118.3(8) . . ?
C96 C97 C98 119.8(8) . . ?
C96 C97 S5 125.7(8) . . ?
C98 C97 S5 112.8(8) . . ?
C99 C98 C97 119.9(9) . . ?
C99 C98 H98A 120.0 . . ?
C97 C98 H98A 120.0 . . ?
C98 C99 C100 119.7(9) . . ?
C98 C99 H99A 120.2 . . ?
C100 C99 H99A 120.2 . . ?
C99 C100 C101 120.2(9) . . ?
C99 C100 H10B 119.9 . . ?
C101 C100 H10B 119.9 . . ?
C92 C101 C100 120.9(9) . . ?
C92 C101 C96 120.1(7) . . ?
C100 C101 C96 119.0(8) . . ?

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
C3 N2 C1 N1 2.9(9) . . . . ?
C4 N2 C1 N1 -179.5(7) . . . . ?
C2 N1 C1 N2 -2.9(10) . . . . ?
C38 N1 C1 N2 175.1(8) . . . . ?
C1 N1 C2 C3 1.8(10) . . . . ?
C38 N1 C2 C3 -176.2(9) . . . . ?
N1 C2 C3 N2 0.0(10) . . . . ?
C1 N2 C3 C2 -1.9(10) . . . . ?
C4 N2 C3 C2 -179.3(8) . . . . ?
C8 N3 C4 C5 0.4(13) . . . . ?
C8 N3 C4 N2 179.2(7) . . . . ?
C1 N2 C4 N3 5.8(12) . . . . ?
C3 N2 C4 N3 -177.1(8) . . . . ?
C1 N2 C4 C5 -175.4(9) . . . . ?
C3 N2 C4 C5 1.7(14) . . . . ?
N3 C4 C5 C6 -0.1(15) . . . . ?
N2 C4 C5 C6 -178.7(8) . . . . ?
C4 C5 C6 C7 -0.6(15) . . . . ?
C5 C6 C7 C8 1.0(15) . . . . ?
C4 N3 C8 N4 -179.9(7) . . . . ?
C4 N3 C8 C7 0.0(12) . . . . ?
C10 N4 C8 N3 5.8(12) . . . . ?
C10 N4 C8 C7 -174.1(9) . . . . ?
C6 C7 C8 N3 -0.7(14) . . . . ?
C6 C7 C8 N4 179.3(9) . . . . ?
C11 N5 C9 O1 -2.3(14) . . . . ?
C12 N5 C9 O1 -167.7(9) . . . . ?
C8 N4 C10 C11 171.1(9) . . . . ?
N4 C10 C11 N5 1.0(15) . . . . ?
C9 N5 C11 C10 57.4(12) . . . . ?
C12 N5 C11 C10 -136.6(9) . . . . ?
C9 N5 C12 C13 -124.6(9) . . . . ?
C11 N5 C12 C13 69.1(10) . . . . ?
N5 C12 C13 C18 -96.5(10) . . . . ?
N5 C12 C13 C14 85.6(10) . . . . ?
C18 C13 C14 C15 0.1(13) . . . . ?
C12 C13 C14 C15 178.1(9) . . . . ?
C13 C14 C15 C16 -0.6(15) . . . . ?
C14 C15 C16 C17 1.5(14) . . . . ?
C14 C15 C16 C19 177.1(9) . . . . ?
C15 C16 C17 C18 -1.9(13) . . . . ?
C19 C16 C17 C18 -177.5(8) . . . . ?
C14 C13 C18 C17 -0.6(12) . . . . ?
C12 C13 C18 C17 -178.5(8) . . . . ?
C16 C17 C18 C13 1.5(13) . . . . ?
C20 N6 C19 C16 -96.0(10) . . . . ?
C21 N6 C19 C16 81.5(11) . . . . ?
C15 C16 C19 N6 -73.6(11) . . . . ?
C17 C16 C19 N6 101.9(10) . . . . ?
C21 N6 C20 N7 -0.7(10) . . . . ?
C19 N6 C20 N7 177.1(7) . . . . ?
C22 N7 C20 N6 0.4(9) . . . . ?
C23 N7 C20 N6 178.5(7) . . . . ?
C20 N6 C21 C22 0.7(10) . . . . ?
C19 N6 C21 C22 -177.1(8) . . . . ?
N6 C21 C22 N7 -0.4(10) . . . . ?
C20 N7 C22 C21 0.0(9) . . . . ?
C23 N7 C22 C21 -178.0(8) . . . . ?
C27 N8 C23 C24 2.4(13) . . . . ?
C27 N8 C23 N7 -178.9(7) . . . . ?
C20 N7 C23 N8 9.5(11) . . . . ?
C22 N7 C23 N8 -172.8(7) . . . . ?
C20 N7 C23 C24 -171.8(8) . . . . ?
C22 N7 C23 C24 5.9(12) . . . . ?
N8 C23 C24 C25 -2.8(14) . . . . ?
N7 C23 C24 C25 178.6(7) . . . . ?
C23 C24 C25 C26 1.6(13) . . . . ?
C24 C25 C26 C27 -0.3(13) . . . . ?
C23 N8 C27 C26 -0.8(12) . . . . ?
C23 N8 C27 N9 -179.7(7) . . . . ?
C25 C26 C27 N8 -0.1(13) . . . . ?
C25 C26 C27 N9 178.8(8) . . . . ?
C29 N9 C27 N8 -9.5(12) . . . . ?
C29 N9 C27 C26 171.5(8) . . . . ?
C30 N10 C28 O2 3.0(19) . . . . ?
C31 N10 C28 O2 178.7(11) . . . . ?
C27 N9 C29 C30 174.5(9) . . . . ?
N9 C29 C30 N10 -0.9(17) . . . . ?
C28 N10 C30 C29 32.5(16) . . . . ?
C31 N10 C30 C29 -143.4(10) . . . . ?
C28 N10 C31 C32 -96.6(11) . . . . ?
C30 N10 C31 C32 79.5(11) . . . . ?
N10 C31 C32 C33 83.4(11) . . . . ?
N10 C31 C32 C37 -96.6(11) . . . . ?
C37 C32 C33 C34 2.5(14) . . . . ?
C31 C32 C33 C34 -177.5(8) . . . . ?
C32 C33 C34 C35 -1.8(15) . . . . ?
C33 C34 C35 C36 0.4(14) . . . . ?
C33 C34 C35 C38 178.6(9) . . . . ?
C34 C35 C36 C37 0.3(14) . . . . ?
C38 C35 C36 C37 -177.9(9) . . . . ?
C35 C36 C37 C32 0.4(13) . . . . ?
C33 C32 C37 C36 -1.8(13) . . . . ?
C31 C32 C37 C36 178.2(8) . . . . ?
C1 N1 C38 C35 -95.7(10) . . . . ?
C2 N1 C38 C35 82.0(12) . . . . ?
C34 C35 C38 N1 -83.9(11) . . . . ?
C36 C35 C38 N1 94.3(10) . . . . ?
C41 N12 C39 N11 0.3(9) . . . . ?
C42 N12 C39 N11 -177.8(7) . . . . ?
C40 N11 C39 N12 -1.2(9) . . . . ?
C76 N11 C39 N12 -177.7(8) . . . . ?
C39 N11 C40 C41 1.6(10) . . . . ?
C76 N11 C40 C41 178.1(8) . . . . ?
N11 C40 C41 N12 -1.4(10) . . . . ?
C39 N12 C41 C40 0.7(10) . . . . ?
C42 N12 C41 C40 178.7(8) . . . . ?
C46 N13 C42 C43 -0.7(12) . . . . ?
C46 N13 C42 N12 178.2(7) . . . . ?
C39 N12 C42 N13 -3.5(11) . . . . ?
C41 N12 C42 N13 178.8(8) . . . . ?
C39 N12 C42 C43 175.4(8) . . . . ?
C41 N12 C42 C43 -2.3(13) . . . . ?
N13 C42 C43 C44 2.1(14) . . . . ?
N12 C42 C43 C44 -176.7(8) . . . . ?
C42 C43 C44 C45 -2.8(14) . . . . ?
C43 C44 C45 C46 2.3(14) . . . . ?
C42 N13 C46 N14 178.3(7) . . . . ?
C42 N13 C46 C45 0.1(12) . . . . ?
C48 N14 C46 N13 -1.5(13) . . . . ?
C48 N14 C46 C45 176.8(8) . . . . ?
C44 C45 C46 N13 -0.9(13) . . . . ?
C44 C45 C46 N14 -179.1(8) . . . . ?
C49 N15 C47 O3 3.2(16) . . . . ?
C50 N15 C47 O3 171.7(10) . . . . ?
C46 N14 C48 C49 -177.9(9) . . . . ?
N14 C48 C49 N15 0.2(15) . . . . ?
C47 N15 C49 C48 -60.3(13) . . . . ?
C50 N15 C49 C48 130.8(10) . . . . ?
C47 N15 C50 C51 126.3(9) . . . . ?
C49 N15 C50 C51 -64.6(10) . . . . ?
N15 C50 C51 C52 119.2(9) . . . . ?
N15 C50 C51 C56 -64.3(11) . . . . ?
C56 C51 C52 C53 1.4(15) . . . . ?
C50 C51 C52 C53 178.0(9) . . . . ?
C51 C52 C53 C54 -2.4(17) . . . . ?
C52 C53 C54 C55 2.5(15) . . . . ?
C52 C53 C54 C57 -178.1(10) . . . . ?
C53 C54 C55 C56 -1.8(14) . . . . ?
C57 C54 C55 C56 178.9(9) . . . . ?
C54 C55 C56 C51 0.8(14) . . . . ?
C52 C51 C56 C55 -0.6(14) . . . . ?
C50 C51 C56 C55 -177.2(8) . . . . ?
C58 N16 C57 C54 87.6(11) . . . . ?
C59 N16 C57 C54 -88.6(11) . . . . ?
C55 C54 C57 N16 56.2(12) . . . . ?
C53 C54 C57 N16 -123.1(10) . . . . ?
C59 N16 C58 N17 -1.2(10) . . . . ?
C57 N16 C58 N17 -177.8(8) . . . . ?
C60 N17 C58 N16 0.4(9) . . . . ?
C61 N17 C58 N16 -179.9(7) . . . . ?
C58 N16 C59 C60 1.4(10) . . . . ?
C57 N16 C59 C60 178.2(8) . . . . ?
N16 C59 C60 N17 -1.1(10) . . . . ?
C58 N17 C60 C59 0.5(10) . . . . ?
C61 N17 C60 C59 -179.2(8) . . . . ?
C65 N18 C61 C62 2.2(13) . . . . ?
C65 N18 C61 N17 179.4(7) . . . . ?
C58 N17 C61 N18 -0.6(11) . . . . ?
C60 N17 C61 N18 178.9(8) . . . . ?
C58 N17 C61 C62 176.7(8) . . . . ?
C60 N17 C61 C62 -3.7(13) . . . . ?
N18 C61 C62 C63 -0.6(13) . . . . ?
N17 C61 C62 C63 -177.6(8) . . . . ?
C61 C62 C63 C64 -0.6(13) . . . . ?
C62 C63 C64 C65 0.1(13) . . . . ?
C61 N18 C65 N19 177.3(8) . . . . ?
C61 N18 C65 C64 -2.7(12) . . . . ?
C67 N19 C65 N18 1.1(13) . . . . ?
C67 N19 C65 C64 -178.9(8) . . . . ?
C63 C64 C65 N18 1.7(13) . . . . ?
C63 C64 C65 N19 -178.4(8) . . . . ?
C68 N20 C66 O4 4.9(17) . . . . ?
C69 N20 C66 O4 -177.6(10) . . . . ?
C65 N19 C67 C68 -175.2(10) . . . . ?
N19 C67 C68 N20 2.7(17) . . . . ?
C66 N20 C68 C67 -39.5(15) . . . . ?
C69 N20 C68 C67 142.9(10) . . . . ?
C66 N20 C69 C70 102.8(10) . . . . ?
C68 N20 C69 C70 -79.4(10) . . . . ?
N20 C69 C70 C75 -81.7(10) . . . . ?
N20 C69 C70 C71 95.9(10) . . . . ?
C75 C70 C71 C72 2.8(13) . . . . ?
C69 C70 C71 C72 -174.8(8) . . . . ?
C70 C71 C72 C73 -0.9(13) . . . . ?
C71 C72 C73 C74 -2.2(12) . . . . ?
C71 C72 C73 C76 176.9(8) . . . . ?
C72 C73 C74 C75 3.3(13) . . . . ?
C76 C73 C74 C75 -175.8(8) . . . . ?
C71 C70 C75 C74 -1.7(13) . . . . ?
C69 C70 C75 C74 176.0(8) . . . . ?
C73 C74 C75 C70 -1.4(13) . . . . ?
C39 N11 C76 C73 89.5(10) . . . . ?
C40 N11 C76 C73 -86.4(11) . . . . ?
C74 C73 C76 N11 87.0(10) . . . . ?
C72 C73 C76 N11 -92.0(10) . . . . ?
C81 C77 C78 C78 0.3(15) 2_665 . . 2_665 ?
C81 C77 C78 C79 179.2(8) 2_665 . . . ?
C78 C78 C79 C80 -1.5(14) 2_665 . . . ?
C77 C78 C79 C80 179.6(8) . . . . ?
C78 C78 C79 S1 -179.8(8) 2_665 . . . ?
C77 C78 C79 S1 1.2(11) . . . . ?
O7 S1 C79 C80 -5.2(8) . . . . ?
O6 S1 C79 C80 -123.8(7) . . . . ?
O5 S1 C79 C80 116.7(7) . . . . ?
O7 S1 C79 C78 173.2(7) . . . . ?
O6 S1 C79 C78 54.7(7) . . . . ?
O5 S1 C79 C78 -64.9(7) . . . . ?
C78 C79 C80 C81 1.1(13) . . . . ?
S1 C79 C80 C81 179.4(7) . . . . ?
C79 C80 C81 C77 -0.2(14) . . . 2_665 ?
O10 S2 C82 C83 -118.9(16) . . . . ?
O9 S2 C82 C83 116.7(17) . . . . ?
O8 S2 C82 C83 -2.0(17) . . . . ?
O10 S2 C82 C91 69.3(14) . . . . ?
O9 S2 C82 C91 -55.1(13) . . . . ?
O8 S2 C82 C91 -173.8(10) . . . . ?
C91 C82 C83 C84 -5(3) . . . . ?
S2 C82 C83 C84 -176.4(13) . . . . ?
C82 C83 C84 C85 3(3) . . . . ?
C83 C84 C85 C86 -3(2) . . . . ?
C84 C85 C86 C87 -176.6(12) . . . . ?
C84 C85 C86 C91 4.5(18) . . . . ?
C91 C86 C87 C88 3.4(16) . . . . ?
C85 C86 C87 C88 -175.5(11) . . . . ?
C91 C86 C87 S3 -170.6(8) . . . . ?
C85 C86 C87 S3 10.5(16) . . . . ?
O13 S3 C87 C88 -1.5(12) . . . . ?
O11 S3 C87 C88 -123.1(10) . . . . ?
O12 S3 C87 C88 120.2(11) . . . . ?
O13 S3 C87 C86 172.8(10) . . . . ?
O11 S3 C87 C86 51.1(11) . . . . ?
O12 S3 C87 C86 -65.5(11) . . . . ?
C86 C87 C88 C89 -2.9(17) . . . . ?
S3 C87 C88 C89 171.4(9) . . . . ?
C87 C88 C89 C90 0.2(19) . . . . ?
C88 C89 C90 C91 1.9(19) . . . . ?
C89 C90 C91 C86 -1.2(17) . . . . ?
C89 C90 C91 C82 -177.9(12) . . . . ?
C87 C86 C91 C90 -1.4(15) . . . . ?
C85 C86 C91 C90 177.6(10) . . . . ?
C87 C86 C91 C82 175.5(10) . . . . ?
C85 C86 C91 C82 -5.5(16) . . . . ?
C83 C82 C91 C90 -177.5(15) . . . . ?
S2 C82 C91 C90 -5.7(16) . . . . ?
C83 C82 C91 C86 6(2) . . . . ?
S2 C82 C91 C86 177.5(8) . . . . ?
O15 S4 C92 C93 9(2) . . . . ?
O16 S4 C92 C93 -114.7(19) . . . . ?
O14 S4 C92 C93 126.7(19) . . . . ?
O15 S4 C92 C101 -177.3(18) . . . . ?
O16 S4 C92 C101 59(2) . . . . ?
O14 S4 C92 C101 -59(2) . . . . ?
C101 C92 C93 C94 1(4) . . . . ?
S4 C92 C93 C94 175.3(19) . . . . ?
C92 C93 C94 C95 3(4) . . . . ?
C93 C94 C95 C96 -9(4) . . . . ?
C94 C95 C96 C97 176(2) . . . . ?
C94 C95 C96 C101 9(4) . . . . ?
C95 C96 C97 C98 -166(2) . . . . ?
C101 C96 C97 C98 1(4) . . . . ?
C95 C96 C97 S5 -2(3) . . . . ?
C101 C96 C97 S5 164.6(19) . . . . ?
O17 S5 C97 C96 -65(2) . . . . ?
O19 S5 C97 C96 176(2) . . . . ?
O18 S5 C97 C96 58(2) . . . . ?
O17 S5 C97 C98 100.3(17) . . . . ?
O19 S5 C97 C98 -19.2(18) . . . . ?
O18 S5 C97 C98 -137.1(17) . . . . ?
C96 C97 C98 C99 -10(4) . . . . ?
S5 C97 C98 C99 -176.0(19) . . . . ?
C97 C98 C99 C100 10(4) . . . . ?
C98 C99 C100 C101 0(4) . . . . ?
C93 C92 C101 C100 179(2) . . . . ?
S4 C92 C101 C100 5(3) . . . . ?
C93 C92 C101 C96 -1(4) . . . . ?
S4 C92 C101 C96 -174.7(19) . . . . ?
C99 C100 C101 C92 171(2) . . . . ?
C99 C100 C101 C96 -10(4) . . . . ?
C97 C96 C101 C92 -171(2) . . . . ?
C95 C96 C101 C92 -4(4) . . . . ?
C97 C96 C101 C100 9(4) . . . . ?
C95 C96 C101 C100 176(2) . . . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         1.600
_refine_diff_density_min         -0.532
_refine_diff_density_rms         0.118
# SQUEEZE RESULTS
# 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 0.052 0.126 0.625 78 8 ' '
2 0.000 0.500 0.500 90 5 ' '
3 -0.052 0.874 0.375 78 7 ' '
4 0.255 0.066 0.889 103 11 ' '
5 0.208 0.335 0.297 17 11 ' '
6 0.313 0.131 0.180 10 7 ' '
7 0.438 0.612 0.825 18 1 ' '
8 0.500 0.500 0.500 60 24 ' '
9 0.561 0.388 0.175 18 0 ' '
10 0.745 0.934 0.111 103 10 ' '
11 0.686 0.869 0.820 10 8 ' '
12 0.792 0.665 0.703 17 10 ' '
_platon_squeeze_details          ?
####################################################################### 
# 
# 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_c
_database_code_depnum_ccdc_archive 'CCDC 1433723'
_audit_update_record             
;
2015-10-28 deposited with the CCDC.
2016-03-03 downloaded from the CCDC.
;
_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C48 H52 N10 O13 S2'
_chemical_formula_weight         1041.12

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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/n

loop_
_symmetry_equiv_pos_as_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                   13.490(3)
_cell_length_b                   18.126(4)
_cell_length_c                   20.197(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 101.26(3)
_cell_angle_gamma                90.00
_cell_volume                     4843.4(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    8516
_cell_measurement_theta_min      1.52
_cell_measurement_theta_max      25.00

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.428
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2184
_exptl_absorpt_coefficient_mu    0.187
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  0.0000
_exptl_absorpt_correction_T_max  0.0000
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       
;
Saturn724+ (2x2 bin mode)
;
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measurement_method       dtprofit.ref
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            53179
_diffrn_reflns_av_R_equivalents  0.1055
_diffrn_reflns_av_sigmaI/netI    0.0751
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.52
_diffrn_reflns_theta_max         25.00
_reflns_number_total             8516
_reflns_number_gt                6683
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    SHELEX/PC
_computing_publication_material  SHELEX/PC

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0500P)²+28.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         8516
_refine_ls_number_parameters     613
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1480
_refine_ls_R_factor_gt           0.1162
_refine_ls_wR_factor_ref         0.2401
_refine_ls_wR_factor_gt          0.2200
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_restrained_S_all      1.005
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.19488(12) 0.32883(8) 0.59921(8) 0.0422(4) Uani 1 1 d . . .
S2 S 0.32889(13) -0.30013(9) 0.46014(10) 0.0486(4) Uani 1 1 d . . .
O1 O -0.0628(5) -0.0329(4) 0.7762(2) 0.090(2) Uani 1 1 d . . .
O2 O 0.4097(5) 0.2371(4) 0.2908(3) 0.0879(19) Uani 1 1 d . . .
O3 O 0.1177(3) 0.2777(2) 0.6139(2) 0.0533(12) Uani 1 1 d . . .
O4 O 0.2542(4) 0.2974(3) 0.5539(2) 0.0607(13) Uani 1 1 d . . .
O5 O 0.2546(4) 0.3611(2) 0.6592(2) 0.0597(13) Uani 1 1 d . . .
O6 O 0.2277(3) -0.3285(3) 0.4387(3) 0.0704(15) Uani 1 1 d . . .
O7 O 0.3663(4) -0.2676(2) 0.4030(2) 0.0613(13) Uani 1 1 d . . .
O8 O 0.3403(4) -0.2514(2) 0.5181(3) 0.0636(14) Uani 1 1 d . . .
C1 C -0.1595(4) 0.1087(3) 0.4278(3) 0.0334(13) Uani 1 1 d . . .
H1A H -0.1403 0.1319 0.4693 0.040 Uiso 1 1 calc R . .
C2 C -0.2093(4) 0.0897(3) 0.3196(3) 0.0395(14) Uani 1 1 d . . .
H2A H -0.2313 0.0985 0.2737 0.047 Uiso 1 1 calc R . .
C3 C -0.1925(5) 0.0242(3) 0.3488(3) 0.0392(14) Uani 1 1 d . . .
H3A H -0.1998 -0.0213 0.3272 0.047 Uiso 1 1 calc R . .
C4 C -0.1380(4) -0.0185(3) 0.4702(3) 0.0327(13) Uani 1 1 d . . .
C5 C -0.1480(4) -0.0918(3) 0.4557(3) 0.0340(13) Uani 1 1 d . . .
H5A H -0.1692 -0.1087 0.4118 0.041 Uiso 1 1 calc R . .
C6 C -0.1247(5) -0.1403(3) 0.5101(3) 0.0430(15) Uani 1 1 d . . .
H6A H -0.1308 -0.1910 0.5031 0.052 Uiso 1 1 calc R . .
C7 C -0.0932(4) -0.1131(3) 0.5734(3) 0.0393(14) Uani 1 1 d . . .
H7A H -0.0780 -0.1446 0.6103 0.047 Uiso 1 1 calc R . .
C8 C -0.0841(4) -0.0366(3) 0.5820(3) 0.0358(13) Uani 1 1 d . . .
C9 C 0.0076(6) 0.0070(5) 0.8037(3) 0.073(3) Uani 1 1 d . . .
H9A H 0.0446 -0.0086 0.8450 0.088 Uiso 1 1 calc R . .
C10 C -0.0452(5) 0.0683(3) 0.6585(3) 0.0414(15) Uani 1 1 d . . .
H10A H -0.0705 0.0990 0.6222 0.050 Uiso 1 1 calc R . .
C11 C -0.0098(5) 0.1016(4) 0.7161(3) 0.0499(17) Uani 1 1 d . . .
H11A H -0.0150 0.1528 0.7152 0.060 Uiso 1 1 calc R . .
C12 C 0.1209(5) 0.1118(4) 0.8191(3) 0.0498(17) Uani 1 1 d . . .
H12A H 0.1326 0.0948 0.8655 0.060 Uiso 1 1 calc R . .
H12B H 0.1039 0.1638 0.8189 0.060 Uiso 1 1 calc R . .
C13 C 0.2156(5) 0.1024(3) 0.7920(3) 0.0418(15) Uani 1 1 d . . .
C14 C 0.2372(5) 0.1462(3) 0.7399(3) 0.0424(15) Uani 1 1 d . . .
H14A H 0.1928 0.1836 0.7220 0.051 Uiso 1 1 calc R . .
C15 C 0.3236(5) 0.1346(3) 0.7144(3) 0.0385(14) Uani 1 1 d . . .
H15A H 0.3375 0.1649 0.6802 0.046 Uiso 1 1 calc R . .
C16 C 0.3901(5) 0.0781(3) 0.7395(3) 0.0409(15) Uani 1 1 d . . .
C17 C 0.3696(5) 0.0344(4) 0.7903(3) 0.0493(16) Uani 1 1 d . . .
H17A H 0.4137 -0.0036 0.8073 0.059 Uiso 1 1 calc R . .
C18 C 0.2841(6) 0.0461(4) 0.8165(3) 0.0528(18) Uani 1 1 d . . .
H18A H 0.2716 0.0160 0.8513 0.063 Uiso 1 1 calc R . .
C19 C 0.4804(5) 0.0630(3) 0.7083(3) 0.0442(15) Uani 1 1 d . . .
H19A H 0.5053 0.1090 0.6932 0.053 Uiso 1 1 calc R . .
H19B H 0.5339 0.0415 0.7419 0.053 Uiso 1 1 calc R . .
C20 C 0.4228(4) 0.0340(3) 0.5873(3) 0.0359(13) Uani 1 1 d . . .
H20A H 0.4177 0.0826 0.5724 0.043 Uiso 1 1 calc R . .
C21 C 0.4506(5) -0.0641(3) 0.6516(4) 0.0485(16) Uani 1 1 d . . .
H21A H 0.4689 -0.0933 0.6899 0.058 Uiso 1 1 calc R . .
C22 C 0.4166(5) -0.0895(3) 0.5884(3) 0.0409(15) Uani 1 1 d . . .
H22A H 0.4066 -0.1383 0.5746 0.049 Uiso 1 1 calc R . .
C23 C 0.3632(4) -0.0229(3) 0.4767(3) 0.0333(13) Uani 1 1 d . . .
C24 C 0.3402(5) -0.0859(3) 0.4390(3) 0.0417(15) Uani 1 1 d . . .
H24A H 0.3497 -0.1328 0.4580 0.050 Uiso 1 1 calc R . .
C25 C 0.3020(5) -0.0751(4) 0.3711(3) 0.0490(17) Uani 1 1 d . . .
H25A H 0.2831 -0.1155 0.3431 0.059 Uiso 1 1 calc R . .
C26 C 0.2918(5) -0.0054(4) 0.3448(3) 0.0495(17) Uani 1 1 d . . .
H26A H 0.2680 0.0016 0.2988 0.059 Uiso 1 1 calc R . .
C27 C 0.3174(4) 0.0554(3) 0.3874(3) 0.0393(14) Uani 1 1 d . . .
C28 C 0.3315(6) 0.2730(5) 0.2803(4) 0.069(2) Uani 1 1 d . . .
H28A H 0.3098 0.2923 0.2373 0.082 Uiso 1 1 calc R . .
C29 C 0.3166(5) 0.1868(3) 0.4080(3) 0.0469(16) Uani 1 1 d . . .
H29A H 0.3394 0.1763 0.4535 0.056 Uiso 1 1 calc R . .
C30 C 0.2984(5) 0.2578(4) 0.3925(3) 0.0496(17) Uani 1 1 d . . .
H30A H 0.3013 0.2909 0.4280 0.059 Uiso 1 1 calc R . .
C31 C 0.1912(5) 0.3386(4) 0.3109(4) 0.063(2) Uani 1 1 d . . .
H31A H 0.1820 0.3528 0.2638 0.075 Uiso 1 1 calc R . .
H31B H 0.2080 0.3826 0.3381 0.075 Uiso 1 1 calc R . .
C32 C 0.0934(5) 0.3067(3) 0.3243(3) 0.0458(16) Uani 1 1 d . . .
C33 C 0.0391(5) 0.2562(4) 0.2797(3) 0.0503(17) Uani 1 1 d . . .
H33A H 0.0643 0.2406 0.2423 0.060 Uiso 1 1 calc R . .
C34 C -0.0533(5) 0.2288(3) 0.2905(3) 0.0429(15) Uani 1 1 d . . .
H34A H -0.0893 0.1955 0.2599 0.051 Uiso 1 1 calc R . .
C35 C -0.0921(5) 0.2509(3) 0.3466(3) 0.0385(14) Uani 1 1 d . . .
C36 C -0.0363(5) 0.3003(4) 0.3907(3) 0.0481(16) Uani 1 1 d . . .
H36A H -0.0601 0.3153 0.4287 0.058 Uiso 1 1 calc R . .
C37 C 0.0544(6) 0.3278(4) 0.3793(3) 0.0557(18) Uani 1 1 d . . .
H37A H 0.0900 0.3615 0.4097 0.067 Uiso 1 1 calc R . .
C38 C -0.1914(5) 0.2231(3) 0.3588(3) 0.0414(15) Uani 1 1 d . . .
H38A H -0.2073 0.2472 0.3984 0.050 Uiso 1 1 calc R . .
H38B H -0.2442 0.2353 0.3204 0.050 Uiso 1 1 calc R . .
C39 C 0.4970(5) -0.3675(4) 0.5360(4) 0.0546(18) Uani 1 1 d . . .
H39A H 0.5107 -0.3214 0.5559 0.066 Uiso 1 1 calc R . .
C40 C 0.4093(5) -0.3771(3) 0.4866(3) 0.0422(15) Uani 1 1 d . . .
C41 C 0.3891(5) -0.4446(3) 0.4563(3) 0.0455(15) Uani 1 1 d . . .
H41A H 0.3311 -0.4510 0.4234 0.055 Uiso 1 1 calc R . .
C42 C 0.4557(4) -0.5049(3) 0.4748(3) 0.0416(14) Uani 1 1 d . . .
C43 C 0.4370(5) -0.5756(4) 0.4444(4) 0.0543(18) Uani 1 1 d . . .
H43A H 0.3797 -0.5832 0.4111 0.065 Uiso 1 1 calc R . .
C44 C 0.1322(5) 0.5140(3) 0.4875(3) 0.0421(15) Uani 1 1 d . . .
H44A H 0.1686 0.5472 0.4664 0.050 Uiso 1 1 calc R . .
C45 C 0.1806(5) 0.4544(3) 0.5216(3) 0.0453(15) Uani 1 1 d . . .
H45A H 0.2494 0.4477 0.5236 0.054 Uiso 1 1 calc R . .
C46 C 0.1271(5) 0.4038(3) 0.5534(3) 0.0404(14) Uani 1 1 d . . .
C47 C 0.0246(5) 0.4136(3) 0.5507(3) 0.0406(14) Uani 1 1 d . . .
H47A H -0.0106 0.3799 0.5721 0.049 Uiso 1 1 calc R . .
C48 C -0.0275(5) 0.4748(3) 0.5157(3) 0.0388(14) Uani 1 1 d . . .
N1 N -0.1885(4) 0.1423(3) 0.3692(2) 0.0370(11) Uani 1 1 d . . .
N2 N -0.1622(3) 0.0363(2) 0.4176(2) 0.0323(11) Uani 1 1 d . . .
N3 N -0.1067(3) 0.0108(2) 0.5304(2) 0.0314(10) Uani 1 1 d . . .
N4 N -0.0497(4) -0.0066(3) 0.6449(2) 0.0420(12) Uani 1 1 d . . .
H4A H -0.0296 -0.0364 0.6779 0.050 Uiso 1 1 calc R . .
N5 N 0.0352(4) 0.0706(3) 0.7793(3) 0.0537(15) Uani 1 1 d . . .
N6 N 0.4539(4) 0.0117(3) 0.6502(2) 0.0377(11) Uani 1 1 d . . .
N7 N 0.3997(3) -0.0264(2) 0.5485(2) 0.0327(11) Uani 1 1 d . . .
N8 N 0.3533(3) 0.0459(3) 0.4532(2) 0.0356(11) Uani 1 1 d . . .
N9 N 0.3058(4) 0.1272(3) 0.3648(3) 0.0472(13) Uani 1 1 d . . .
H9B H 0.2913 0.1352 0.3220 0.057 Uiso 1 1 calc R . .
N10 N 0.2750(4) 0.2863(3) 0.3264(3) 0.0515(14) 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
S1 O5 1.441(4) . ?
S1 O4 1.445(5) . ?
S1 O3 1.468(5) . ?
S1 C46 1.792(6) . ?
S2 O6 1.444(5) . ?
S2 O8 1.449(5) . ?
S2 O7 1.470(5) . ?
S2 C40 1.784(7) . ?
O1 C9 1.236(8) . ?
O2 C28 1.223(8) . ?
C1 N1 1.321(7) . ?
C1 N2 1.326(7) . ?
C1 H1A 0.9300 . ?
C2 C3 1.326(8) . ?
C2 N1 1.371(7) . ?
C2 H2A 0.9300 . ?
C3 N2 1.387(7) . ?
C3 H3A 0.9300 . ?
C4 N3 1.319(7) . ?
C4 C5 1.362(8) . ?
C4 N2 1.445(7) . ?
C5 C6 1.394(8) . ?
C5 H5A 0.9300 . ?
C6 C7 1.359(8) . ?
C6 H6A 0.9300 . ?
C7 C8 1.400(8) . ?
C7 H7A 0.9300 . ?
C8 N3 1.338(7) . ?
C8 N4 1.376(7) . ?
C9 N5 1.335(9) . ?
C9 H9A 0.9300 . ?
C10 C11 1.315(8) . ?
C10 N4 1.384(7) . ?
C10 H10A 0.9300 . ?
C11 N5 1.418(8) . ?
C11 H11A 0.9300 . ?
C12 N5 1.476(7) . ?
C12 C13 1.495(9) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 C14 1.394(8) . ?
C13 C18 1.400(9) . ?
C14 C15 1.379(9) . ?
C14 H14A 0.9300 . ?
C15 C16 1.390(8) . ?
C15 H15A 0.9300 . ?
C16 C17 1.368(9) . ?
C16 C19 1.502(9) . ?
C17 C18 1.376(10) . ?
C17 H17A 0.9300 . ?
C18 H18A 0.9300 . ?
C19 N6 1.486(7) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 N6 1.321(7) . ?
C20 N7 1.346(7) . ?
C20 H20A 0.9300 . ?
C21 C22 1.349(9) . ?
C21 N6 1.375(8) . ?
C21 H21A 0.9300 . ?
C22 N7 1.391(7) . ?
C22 H22A 0.9300 . ?
C23 N8 1.333(7) . ?
C23 C24 1.374(8) . ?
C23 N7 1.439(7) . ?
C24 C25 1.382(9) . ?
C24 H24A 0.9300 . ?
C25 C26 1.368(9) . ?
C25 H25A 0.9300 . ?
C26 C27 1.398(9) . ?
C26 H26A 0.9300 . ?
C27 N8 1.334(7) . ?
C27 N9 1.379(8) . ?
C28 N10 1.335(9) . ?
C28 H28A 0.9300 . ?
C29 C30 1.336(9) . ?
C29 N9 1.378(8) . ?
C29 H29A 0.9300 . ?
C30 N10 1.409(8) . ?
C30 H30A 0.9300 . ?
C31 N10 1.461(8) . ?
C31 C32 1.513(9) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C32 C37 1.372(9) . ?
C32 C33 1.389(9) . ?
C33 C34 1.397(9) . ?
C33 H33A 0.9300 . ?
C34 C35 1.397(9) . ?
C34 H34A 0.9300 . ?
C35 C36 1.378(8) . ?
C35 C38 1.495(8) . ?
C36 C37 1.382(9) . ?
C36 H36A 0.9300 . ?
C37 H37A 0.9300 . ?
C38 N1 1.479(7) . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C39 C43 1.370(9) 3_646 ?
C39 C40 1.401(9) . ?
C39 H39A 0.9300 . ?
C40 C41 1.373(8) . ?
C41 C42 1.418(9) . ?
C41 H41A 0.9300 . ?
C42 C42 1.421(12) 3_646 ?
C42 C43 1.423(9) . ?
C43 C39 1.370(9) 3_646 ?
C43 H43A 0.9300 . ?
C44 C45 1.376(8) . ?
C44 C48 1.415(8) 3_566 ?
C44 H44A 0.9300 . ?
C45 C46 1.398(8) . ?
C45 H45A 0.9300 . ?
C46 C47 1.384(8) . ?
C47 C48 1.424(8) . ?
C47 H47A 0.9300 . ?
C48 C48 1.406(11) 3_566 ?
C48 C44 1.415(8) 3_566 ?
N4 H4A 0.8600 . ?
N9 H9B 0.8600 . ?

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
O5 S1 O4 113.8(3) . . ?
O5 S1 O3 112.9(3) . . ?
O4 S1 O3 112.4(3) . . ?
O5 S1 C46 105.8(3) . . ?
O4 S1 C46 105.2(3) . . ?
O3 S1 C46 105.8(3) . . ?
O6 S2 O8 113.8(3) . . ?
O6 S2 O7 110.8(3) . . ?
O8 S2 O7 113.0(3) . . ?
O6 S2 C40 107.2(3) . . ?
O8 S2 C40 105.8(3) . . ?
O7 S2 C40 105.5(3) . . ?
N1 C1 N2 108.9(5) . . ?
N1 C1 H1A 125.6 . . ?
N2 C1 H1A 125.6 . . ?
C3 C2 N1 107.8(5) . . ?
C3 C2 H2A 126.1 . . ?
N1 C2 H2A 126.1 . . ?
C2 C3 N2 107.2(5) . . ?
C2 C3 H3A 126.4 . . ?
N2 C3 H3A 126.4 . . ?
N3 C4 C5 126.2(5) . . ?
N3 C4 N2 112.8(5) . . ?
C5 C4 N2 121.0(5) . . ?
C4 C5 C6 116.7(5) . . ?
C4 C5 H5A 121.7 . . ?
C6 C5 H5A 121.7 . . ?
C7 C6 C5 119.5(5) . . ?
C7 C6 H6A 120.2 . . ?
C5 C6 H6A 120.2 . . ?
C6 C7 C8 118.7(5) . . ?
C6 C7 H7A 120.6 . . ?
C8 C7 H7A 120.6 . . ?
N3 C8 N4 116.7(5) . . ?
N3 C8 C7 122.5(5) . . ?
N4 C8 C7 120.8(5) . . ?
O1 C9 N5 125.8(7) . . ?
O1 C9 H9A 117.1 . . ?
N5 C9 H9A 117.1 . . ?
C11 C10 N4 128.3(6) . . ?
C11 C10 H10A 115.8 . . ?
N4 C10 H10A 115.8 . . ?
C10 C11 N5 129.2(7) . . ?
C10 C11 H11A 115.4 . . ?
N5 C11 H11A 115.4 . . ?
N5 C12 C13 112.1(5) . . ?
N5 C12 H12A 109.2 . . ?
C13 C12 H12A 109.2 . . ?
N5 C12 H12B 109.2 . . ?
C13 C12 H12B 109.2 . . ?
H12A C12 H12B 107.9 . . ?
C14 C13 C18 117.5(6) . . ?
C14 C13 C12 122.1(6) . . ?
C18 C13 C12 120.4(6) . . ?
C15 C14 C13 120.7(6) . . ?
C15 C14 H14A 119.6 . . ?
C13 C14 H14A 119.6 . . ?
C14 C15 C16 120.6(6) . . ?
C14 C15 H15A 119.7 . . ?
C16 C15 H15A 119.7 . . ?
C17 C16 C15 119.3(6) . . ?
C17 C16 C19 120.5(6) . . ?
C15 C16 C19 120.1(6) . . ?
C16 C17 C18 120.4(7) . . ?
C16 C17 H17A 119.8 . . ?
C18 C17 H17A 119.8 . . ?
C17 C18 C13 121.4(6) . . ?
C17 C18 H18A 119.3 . . ?
C13 C18 H18A 119.3 . . ?
N6 C19 C16 110.8(5) . . ?
N6 C19 H19A 109.5 . . ?
C16 C19 H19A 109.5 . . ?
N6 C19 H19B 109.5 . . ?
C16 C19 H19B 109.5 . . ?
H19A C19 H19B 108.1 . . ?
N6 C20 N7 107.7(5) . . ?
N6 C20 H20A 126.1 . . ?
N7 C20 H20A 126.1 . . ?
C22 C21 N6 109.1(6) . . ?
C22 C21 H21A 125.5 . . ?
N6 C21 H21A 125.5 . . ?
C21 C22 N7 104.8(5) . . ?
C21 C22 H22A 127.6 . . ?
N7 C22 H22A 127.6 . . ?
N8 C23 C24 125.7(5) . . ?
N8 C23 N7 113.1(5) . . ?
C24 C23 N7 121.1(5) . . ?
C23 C24 C25 115.6(6) . . ?
C23 C24 H24A 122.2 . . ?
C25 C24 H24A 122.2 . . ?
C26 C25 C24 120.4(6) . . ?
C26 C25 H25A 119.8 . . ?
C24 C25 H25A 119.8 . . ?
C25 C26 C27 119.6(6) . . ?
C25 C26 H26A 120.2 . . ?
C27 C26 H26A 120.2 . . ?
N8 C27 N9 116.5(5) . . ?
N8 C27 C26 120.7(6) . . ?
N9 C27 C26 122.8(6) . . ?
O2 C28 N10 124.6(8) . . ?
O2 C28 H28A 117.7 . . ?
N10 C28 H28A 117.7 . . ?
C30 C29 N9 127.9(6) . . ?
C30 C29 H29A 116.0 . . ?
N9 C29 H29A 116.0 . . ?
C29 C30 N10 124.9(7) . . ?
C29 C30 H30A 117.5 . . ?
N10 C30 H30A 117.5 . . ?
N10 C31 C32 112.3(5) . . ?
N10 C31 H31A 109.1 . . ?
C32 C31 H31A 109.1 . . ?
N10 C31 H31B 109.1 . . ?
C32 C31 H31B 109.1 . . ?
H31A C31 H31B 107.9 . . ?
C37 C32 C33 118.2(6) . . ?
C37 C32 C31 121.6(7) . . ?
C33 C32 C31 120.2(7) . . ?
C32 C33 C34 120.4(6) . . ?
C32 C33 H33A 119.8 . . ?
C34 C33 H33A 119.8 . . ?
C35 C34 C33 120.8(6) . . ?
C35 C34 H34A 119.6 . . ?
C33 C34 H34A 119.6 . . ?
C36 C35 C34 117.7(6) . . ?
C36 C35 C38 120.4(6) . . ?
C34 C35 C38 121.9(6) . . ?
C35 C36 C37 121.2(6) . . ?
C35 C36 H36A 119.4 . . ?
C37 C36 H36A 119.4 . . ?
C32 C37 C36 121.7(6) . . ?
C32 C37 H37A 119.2 . . ?
C36 C37 H37A 119.2 . . ?
N1 C38 C35 110.9(5) . . ?
N1 C38 H38A 109.5 . . ?
C35 C38 H38A 109.5 . . ?
N1 C38 H38B 109.5 . . ?
C35 C38 H38B 109.5 . . ?
H38A C38 H38B 108.1 . . ?
C43 C39 C40 121.5(6) 3_646 . ?
C43 C39 H39A 119.2 3_646 . ?
C40 C39 H39A 119.2 . . ?
C41 C40 C39 119.7(6) . . ?
C41 C40 S2 120.5(5) . . ?
C39 C40 S2 119.7(5) . . ?
C40 C41 C42 120.6(6) . . ?
C40 C41 H41A 119.7 . . ?
C42 C41 H41A 119.7 . . ?
C41 C42 C42 119.6(7) . 3_646 ?
C41 C42 C43 122.0(6) . . ?
C42 C42 C43 118.4(7) 3_646 . ?
C39 C43 C42 120.2(6) 3_646 . ?
C39 C43 H43A 119.9 3_646 . ?
C42 C43 H43A 119.9 . . ?
C45 C44 C48 120.4(6) . 3_566 ?
C45 C44 H44A 119.8 . . ?
C48 C44 H44A 119.8 3_566 . ?
C44 C45 C46 120.6(6) . . ?
C44 C45 H45A 119.7 . . ?
C46 C45 H45A 119.7 . . ?
C47 C46 C45 119.9(6) . . ?
C47 C46 S1 121.5(5) . . ?
C45 C46 S1 118.5(5) . . ?
C46 C47 C48 120.8(6) . . ?
C46 C47 H47A 119.6 . . ?
C48 C47 H47A 119.6 . . ?
C48 C48 C44 119.8(7) 3_566 3_566 ?
C48 C48 C47 118.5(7) 3_566 . ?
C44 C48 C47 121.8(5) 3_566 . ?
C1 N1 C2 108.4(5) . . ?
C1 N1 C38 125.4(5) . . ?
C2 N1 C38 126.1(5) . . ?
C1 N2 C3 107.8(5) . . ?
C1 N2 C4 124.8(5) . . ?
C3 N2 C4 127.4(5) . . ?
C4 N3 C8 116.3(5) . . ?
C8 N4 C10 124.3(5) . . ?
C8 N4 H4A 117.8 . . ?
C10 N4 H4A 117.8 . . ?
C9 N5 C11 125.0(6) . . ?
C9 N5 C12 118.8(6) . . ?
C11 N5 C12 116.2(5) . . ?
C20 N6 C21 108.6(5) . . ?
C20 N6 C19 123.4(5) . . ?
C21 N6 C19 127.8(5) . . ?
C20 N7 C22 109.8(5) . . ?
C20 N7 C23 123.0(5) . . ?
C22 N7 C23 127.2(5) . . ?
C23 N8 C27 117.9(5) . . ?
C29 N9 C27 122.7(5) . . ?
C29 N9 H9B 118.7 . . ?
C27 N9 H9B 118.7 . . ?
C28 N10 C30 122.8(6) . . ?
C28 N10 C31 119.5(6) . . ?
C30 N10 C31 117.4(6) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C2 C3 N2 0.8(7) . . . . ?
N3 C4 C5 C6 1.5(9) . . . . ?
N2 C4 C5 C6 -178.8(5) . . . . ?
C4 C5 C6 C7 -0.6(9) . . . . ?
C5 C6 C7 C8 -0.6(9) . . . . ?
C6 C7 C8 N3 1.1(9) . . . . ?
C6 C7 C8 N4 -178.1(5) . . . . ?
N4 C10 C11 N5 1.5(12) . . . . ?
N5 C12 C13 C14 85.1(7) . . . . ?
N5 C12 C13 C18 -91.9(7) . . . . ?
C18 C13 C14 C15 -0.8(8) . . . . ?
C12 C13 C14 C15 -177.9(5) . . . . ?
C13 C14 C15 C16 1.1(8) . . . . ?
C14 C15 C16 C17 -0.7(8) . . . . ?
C14 C15 C16 C19 176.1(5) . . . . ?
C15 C16 C17 C18 -0.1(9) . . . . ?
C19 C16 C17 C18 -176.8(6) . . . . ?
C16 C17 C18 C13 0.4(10) . . . . ?
C14 C13 C18 C17 0.0(9) . . . . ?
C12 C13 C18 C17 177.2(6) . . . . ?
C17 C16 C19 N6 89.8(6) . . . . ?
C15 C16 C19 N6 -86.9(6) . . . . ?
N6 C21 C22 N7 0.2(7) . . . . ?
N8 C23 C24 C25 -1.2(9) . . . . ?
N7 C23 C24 C25 177.5(5) . . . . ?
C23 C24 C25 C26 1.9(9) . . . . ?
C24 C25 C26 C27 -2.0(10) . . . . ?
C25 C26 C27 N8 1.2(9) . . . . ?
C25 C26 C27 N9 -177.7(6) . . . . ?
N9 C29 C30 N10 -7.8(11) . . . . ?
N10 C31 C32 C37 105.6(8) . . . . ?
N10 C31 C32 C33 -76.1(8) . . . . ?
C37 C32 C33 C34 0.9(9) . . . . ?
C31 C32 C33 C34 -177.5(5) . . . . ?
C32 C33 C34 C35 -0.8(9) . . . . ?
C33 C34 C35 C36 -0.1(8) . . . . ?
C33 C34 C35 C38 179.2(5) . . . . ?
C34 C35 C36 C37 0.8(9) . . . . ?
C38 C35 C36 C37 -178.4(6) . . . . ?
C33 C32 C37 C36 -0.1(10) . . . . ?
C31 C32 C37 C36 178.2(6) . . . . ?
C35 C36 C37 C32 -0.7(10) . . . . ?
C36 C35 C38 N1 -117.8(6) . . . . ?
C34 C35 C38 N1 63.0(7) . . . . ?
C43 C39 C40 C41 -0.8(10) 3_646 . . . ?
C43 C39 C40 S2 -177.1(6) 3_646 . . . ?
O6 S2 C40 C41 32.3(6) . . . . ?
O8 S2 C40 C41 154.1(5) . . . . ?
O7 S2 C40 C41 -85.9(6) . . . . ?
O6 S2 C40 C39 -151.4(5) . . . . ?
O8 S2 C40 C39 -29.6(6) . . . . ?
O7 S2 C40 C39 90.4(6) . . . . ?
C39 C40 C41 C42 0.4(10) . . . . ?
S2 C40 C41 C42 176.7(5) . . . . ?
C40 C41 C42 C42 0.0(11) . . . 3_646 ?
C40 C41 C42 C43 -180.0(6) . . . . ?
C41 C42 C43 C39 -179.6(6) . . . 3_646 ?
C42 C42 C43 C39 0.4(11) 3_646 . . 3_646 ?
C48 C44 C45 C46 0.3(9) 3_566 . . . ?
C44 C45 C46 C47 -0.2(9) . . . . ?
C44 C45 C46 S1 -178.1(5) . . . . ?
O5 S1 C46 C47 -106.2(5) . . . . ?
O4 S1 C46 C47 133.1(5) . . . . ?
O3 S1 C46 C47 13.9(6) . . . . ?
O5 S1 C46 C45 71.8(5) . . . . ?
O4 S1 C46 C45 -49.0(5) . . . . ?
O3 S1 C46 C45 -168.2(5) . . . . ?
C45 C46 C47 C48 0.3(9) . . . . ?
S1 C46 C47 C48 178.2(4) . . . . ?
C46 C47 C48 C48 -0.5(10) . . . 3_566 ?
C46 C47 C48 C44 -179.9(6) . . . 3_566 ?
N2 C1 N1 C2 -0.7(6) . . . . ?
N2 C1 N1 C38 -177.1(5) . . . . ?
C3 C2 N1 C1 -0.1(7) . . . . ?
C3 C2 N1 C38 176.3(5) . . . . ?
C35 C38 N1 C1 88.4(7) . . . . ?
C35 C38 N1 C2 -87.4(7) . . . . ?
N1 C1 N2 C3 1.2(6) . . . . ?
N1 C1 N2 C4 -178.3(5) . . . . ?
C2 C3 N2 C1 -1.2(7) . . . . ?
C2 C3 N2 C4 178.2(5) . . . . ?
N3 C4 N2 C1 -3.8(8) . . . . ?
C5 C4 N2 C1 176.4(5) . . . . ?
N3 C4 N2 C3 176.8(5) . . . . ?
C5 C4 N2 C3 -3.0(9) . . . . ?
C5 C4 N3 C8 -1.0(8) . . . . ?
N2 C4 N3 C8 179.2(4) . . . . ?
N4 C8 N3 C4 178.9(5) . . . . ?
C7 C8 N3 C4 -0.3(8) . . . . ?
N3 C8 N4 C10 5.6(8) . . . . ?
C7 C8 N4 C10 -175.2(6) . . . . ?
C11 C10 N4 C8 -176.9(6) . . . . ?
O1 C9 N5 C11 -2.5(14) . . . . ?
O1 C9 N5 C12 179.5(8) . . . . ?
C10 C11 N5 C9 -36.3(11) . . . . ?
C10 C11 N5 C12 141.7(7) . . . . ?
C13 C12 N5 C9 102.5(7) . . . . ?
C13 C12 N5 C11 -75.7(8) . . . . ?
N7 C20 N6 C21 0.0(6) . . . . ?
N7 C20 N6 C19 -176.3(5) . . . . ?
C22 C21 N6 C20 -0.1(7) . . . . ?
C22 C21 N6 C19 175.9(6) . . . . ?
C16 C19 N6 C20 91.4(7) . . . . ?
C16 C19 N6 C21 -84.1(7) . . . . ?
N6 C20 N7 C22 0.2(6) . . . . ?
N6 C20 N7 C23 -179.9(5) . . . . ?
C21 C22 N7 C20 -0.2(7) . . . . ?
C21 C22 N7 C23 179.8(5) . . . . ?
N8 C23 N7 C20 -1.0(7) . . . . ?
C24 C23 N7 C20 -179.8(5) . . . . ?
N8 C23 N7 C22 179.0(5) . . . . ?
C24 C23 N7 C22 0.1(8) . . . . ?
C24 C23 N8 C27 0.4(8) . . . . ?
N7 C23 N8 C27 -178.4(5) . . . . ?
N9 C27 N8 C23 178.5(5) . . . . ?
C26 C27 N8 C23 -0.4(8) . . . . ?
C30 C29 N9 C27 -173.4(6) . . . . ?
N8 C27 N9 C29 -8.8(9) . . . . ?
C26 C27 N9 C29 170.0(6) . . . . ?
O2 C28 N10 C30 -2.2(13) . . . . ?
O2 C28 N10 C31 171.2(8) . . . . ?
C29 C30 N10 C28 -52.0(10) . . . . ?
C29 C30 N10 C31 134.5(7) . . . . ?
C32 C31 N10 C28 128.9(7) . . . . ?
C32 C31 N10 C30 -57.4(9) . . . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.359
_refine_diff_density_min         -0.353
_refine_diff_density_rms         0.073
# SQUEEZE RESULTS
# 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 -0.140 0.386 0.184 62 27 ' '
2 0.140 0.614 0.816 62 29 ' '
3 0.054 0.795 0.387 31 11 ' '
4 0.073 0.768 0.956 12 9 ' '
5 0.101 0.300 0.254 7 4 ' '
6 0.360 0.114 0.684 61 27 ' '
7 0.412 0.806 0.254 8 6 ' '
8 0.427 0.268 0.544 11 9 ' '
9 0.446 0.295 0.113 31 11 ' '
10 0.646 0.888 0.317 60 26 ' '
11 0.554 0.705 0.887 31 11 ' '
12 0.573 0.732 0.456 11 9 ' '
13 0.601 0.200 0.754 7 4 ' '
14 0.899 0.700 0.746 6 3 ' '
15 0.927 0.232 0.044 11 9 ' '
16 0.946 0.205 0.613 31 11 ' '
_platon_squeeze_details          ?

####################################################################### 
# 
# 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_a
_database_code_depnum_ccdc_archive 'CCDC 1433724'
_audit_update_record             
;
2015-10-28 deposited with the CCDC.
2016-03-03 downloaded from the CCDC.
;
_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C54 H68 F12 N10 O10 P2'
_chemical_formula_weight         1307.12

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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   10.032(2)
_cell_length_b                   10.288(2)
_cell_length_c                   15.459(3)
_cell_angle_alpha                80.45(3)
_cell_angle_beta                 80.06(3)
_cell_angle_gamma                80.81(3)
_cell_volume                     1535.6(5)
_cell_formula_units_Z            1
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    5405
_cell_measurement_theta_min      1.35
_cell_measurement_theta_max      25.00

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.07
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.413
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             680
_exptl_absorpt_coefficient_mu    0.171
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  0.0000
_exptl_absorpt_correction_T_max  0.0000
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       
;
Saturn724+ (2x2 bin mode)
;
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measurement_method       dtprofit.ref
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            17029
_diffrn_reflns_av_R_equivalents  0.0502
_diffrn_reflns_av_sigmaI/netI    0.0455
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.35
_diffrn_reflns_theta_max         25.00
_reflns_number_total             5405
_reflns_number_gt                4806
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    SHELEX/PC
_computing_publication_material  SHELEX/PC

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0500P)²+3.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5405
_refine_ls_number_parameters     397
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0846
_refine_ls_R_factor_gt           0.0758
_refine_ls_wR_factor_ref         0.1643
_refine_ls_wR_factor_gt          0.1585
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_restrained_S_all      1.011
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P 0.09908(9) 0.16636(11) 0.25183(6) 0.0435(3) Uani 1 1 d . . .
F1 F 0.2288(3) 0.0751(3) 0.2846(2) 0.0953(10) Uani 1 1 d . . .
F2 F 0.0503(5) 0.0501(4) 0.2225(2) 0.1473(19) Uani 1 1 d . . .
F3 F 0.0178(2) 0.1342(3) 0.34867(15) 0.0713(8) Uani 1 1 d . . .
F4 F -0.0257(3) 0.2649(4) 0.2238(2) 0.1179(14) Uani 1 1 d . . .
F5 F 0.1551(3) 0.2849(3) 0.28405(18) 0.0862(9) Uani 1 1 d . . .
F6 F 0.1814(3) 0.2023(3) 0.15643(16) 0.0824(9) Uani 1 1 d . . .
O1 O 0.3080(2) -0.0092(2) 0.93158(15) 0.0413(6) Uani 1 1 d . . .
O2 O 0.0904(3) 0.2353(2) 0.85939(16) 0.0456(6) Uani 1 1 d . . .
O3 O -0.1320(3) 0.3668(3) 0.96285(19) 0.0574(7) Uani 1 1 d . . .
O4 O 0.6291(4) 0.5379(3) 0.5687(2) 0.0723(9) Uani 1 1 d . . .
O5 O 0.8057(3) 0.2949(3) 0.5677(3) 0.0812(11) Uani 1 1 d . . .
C1 C 0.3497(3) 0.0802(3) 0.9582(2) 0.0355(8) Uani 1 1 d . . .
H1A H 0.3048 0.1059 1.0118 0.043 Uiso 1 1 calc R . .
C2 C 0.5337(3) 0.1120(3) 0.8353(2) 0.0324(7) Uani 1 1 d . . .
H2A H 0.6276 0.0906 0.8341 0.039 Uiso 1 1 calc R . .
C3 C 0.4849(3) 0.1099(3) 0.7613(2) 0.0313(7) Uani 1 1 d . . .
H3A H 0.5490 0.0915 0.7122 0.038 Uiso 1 1 calc R . .
C4 C 0.3087(3) 0.1435(3) 0.66667(19) 0.0273(6) Uani 1 1 d . . .
C5 C 0.1703(3) 0.1467(3) 0.6600(2) 0.0335(7) Uani 1 1 d . . .
H5A H 0.1049 0.1409 0.7106 0.040 Uiso 1 1 calc R . .
C6 C 0.1339(3) 0.1586(3) 0.5773(2) 0.0354(7) Uani 1 1 d . . .
H6A H 0.0427 0.1613 0.5714 0.043 Uiso 1 1 calc R . .
C7 C 0.2328(3) 0.1666(3) 0.5021(2) 0.0336(7) Uani 1 1 d . . .
H7A H 0.2106 0.1752 0.4453 0.040 Uiso 1 1 calc R . .
C8 C 0.3646(3) 0.1612(3) 0.51662(18) 0.0249(6) Uani 1 1 d . . .
C9 C 0.4648(3) 0.1840(3) 0.35767(19) 0.0293(7) Uani 1 1 d . . .
H9A H 0.3844 0.1890 0.3343 0.035 Uiso 1 1 calc R . .
C10 C 0.6113(3) 0.1660(3) 0.4516(2) 0.0312(7) Uani 1 1 d . . .
H10A H 0.6477 0.1567 0.5040 0.037 Uiso 1 1 calc R . .
C11 C 0.6809(3) 0.1790(3) 0.3687(2) 0.0336(7) Uani 1 1 d . . .
H11A H 0.7745 0.1801 0.3532 0.040 Uiso 1 1 calc R . .
C12 C 0.6195(4) 0.2089(3) 0.2126(2) 0.0370(8) Uani 1 1 d . . .
H12A H 0.5676 0.1542 0.1895 0.044 Uiso 1 1 calc R . .
H12B H 0.7158 0.1797 0.1951 0.044 Uiso 1 1 calc R . .
C13 C 0.5858(3) 0.3524(3) 0.17296(19) 0.0307(7) Uani 1 1 d . . .
C14 C 0.4593(3) 0.3996(3) 0.1487(2) 0.0359(7) Uani 1 1 d . . .
H14A H 0.3925 0.3434 0.1594 0.043 Uiso 1 1 calc R . .
C15 C 0.4298(3) 0.5301(3) 0.1085(2) 0.0381(8) Uani 1 1 d . . .
H15A H 0.3442 0.5599 0.0918 0.046 Uiso 1 1 calc R . .
C16 C 0.5272(3) 0.6157(3) 0.0933(2) 0.0321(7) Uani 1 1 d . . .
C17 C 0.6530(3) 0.5697(3) 0.1199(2) 0.0404(8) Uani 1 1 d . . .
H17A H 0.7185 0.6270 0.1117 0.048 Uiso 1 1 calc R . .
C18 C 0.6825(3) 0.4386(3) 0.1588(2) 0.0393(8) Uani 1 1 d . . .
H18A H 0.7681 0.4085 0.1755 0.047 Uiso 1 1 calc R . .
C19 C 0.4995(4) 0.7538(3) 0.0431(2) 0.0398(8) Uani 1 1 d . . .
H19A H 0.5458 0.7549 -0.0175 0.048 Uiso 1 1 calc R . .
H19B H 0.4023 0.7757 0.0412 0.048 Uiso 1 1 calc R . .
C20 C -0.0026(4) 0.1629(4) 0.9230(3) 0.0520(10) Uani 1 1 d . . .
H20A H 0.0455 0.0789 0.9471 0.062 Uiso 1 1 calc R . .
H20B H -0.0745 0.1440 0.8941 0.062 Uiso 1 1 calc R . .
C21 C -0.0634(4) 0.2414(4) 0.9959(3) 0.0542(10) Uani 1 1 d . . .
H21A H -0.1275 0.1921 1.0377 0.065 Uiso 1 1 calc R . .
H21B H 0.0081 0.2549 1.0271 0.065 Uiso 1 1 calc R . .
C22 C -0.0411(4) 0.4389(4) 0.8994(3) 0.0536(10) Uani 1 1 d . . .
H22A H 0.0309 0.4586 0.9278 0.064 Uiso 1 1 calc R . .
H22B H -0.0901 0.5226 0.8754 0.064 Uiso 1 1 calc R . .
C23 C 0.0202(4) 0.3600(4) 0.8256(2) 0.0500(9) Uani 1 1 d . . .
H23A H -0.0513 0.3451 0.7949 0.060 Uiso 1 1 calc R . .
H23B H 0.0835 0.4097 0.7833 0.060 Uiso 1 1 calc R . .
C24 C 0.6098(5) 0.4276(4) 0.6367(3) 0.0670(12) Uani 1 1 d . . .
H24A H 0.5491 0.3739 0.6208 0.080 Uiso 1 1 calc R . .
H24B H 0.5676 0.4598 0.6919 0.080 Uiso 1 1 calc R . .
C25 C 0.7440(6) 0.3440(6) 0.6492(4) 0.0835(16) Uani 1 1 d . . .
H25A H 0.8043 0.3969 0.6665 0.100 Uiso 1 1 calc R . .
H25B H 0.7297 0.2700 0.6960 0.100 Uiso 1 1 calc R . .
C26 C 0.8290(5) 0.4047(5) 0.5010(4) 0.0771(14) Uani 1 1 d . . .
H26A H 0.8703 0.3731 0.4455 0.093 Uiso 1 1 calc R . .
H26B H 0.8916 0.4556 0.5178 0.093 Uiso 1 1 calc R . .
C27 C 0.6973(5) 0.4916(4) 0.4891(3) 0.0599(11) Uani 1 1 d . . .
H27A H 0.7152 0.5674 0.4444 0.072 Uiso 1 1 calc R . .
H27B H 0.6381 0.4421 0.4677 0.072 Uiso 1 1 calc R . .
N1 N 0.4548(3) 0.1442(2) 0.91672(16) 0.0320(6) Uani 1 1 d . . .
N2 N 0.3500(3) 0.1318(3) 0.74856(16) 0.0312(6) Uani 1 1 d . . .
H2B H 0.2881 0.1385 0.7942 0.037 Uiso 1 1 calc R . .
N3 N 0.4057(2) 0.1501(2) 0.59518(15) 0.0253(5) Uani 1 1 d . . .
N4 N 0.4754(2) 0.1694(2) 0.44393(15) 0.0251(5) Uani 1 1 d . . .
N5 N 0.5879(3) 0.1902(2) 0.31116(16) 0.0290(6) 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
P1 F2 1.523(3) . ?
P1 F4 1.555(3) . ?
P1 F6 1.578(3) . ?
P1 F1 1.585(3) . ?
P1 F3 1.586(2) . ?
P1 F5 1.602(3) . ?
O1 C1 1.224(4) . ?
O2 C23 1.425(4) . ?
O2 C20 1.433(4) . ?
O3 C22 1.418(5) . ?
O3 C21 1.421(5) . ?
O4 C27 1.417(5) . ?
O4 C24 1.426(5) . ?
O5 C26 1.417(5) . ?
O5 C25 1.439(6) . ?
C1 N1 1.344(4) . ?
C1 H1A 0.9300 . ?
C2 C3 1.325(4) . ?
C2 N1 1.425(4) . ?
C2 H2A 0.9300 . ?
C3 N2 1.378(4) . ?
C3 H3A 0.9300 . ?
C4 N3 1.341(4) . ?
C4 N2 1.380(4) . ?
C4 C5 1.404(4) . ?
C5 C6 1.370(4) . ?
C5 H5A 0.9300 . ?
C6 C7 1.393(4) . ?
C6 H6A 0.9300 . ?
C7 C8 1.370(4) . ?
C7 H7A 0.9300 . ?
C8 N3 1.330(4) . ?
C8 N4 1.440(4) . ?
C9 N5 1.322(4) . ?
C9 N4 1.338(4) . ?
C9 H9A 0.9300 . ?
C10 C11 1.346(4) . ?
C10 N4 1.383(4) . ?
C10 H10A 0.9300 . ?
C11 N5 1.375(4) . ?
C11 H11A 0.9300 . ?
C12 N5 1.487(4) . ?
C12 C13 1.510(4) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 C14 1.376(5) . ?
C13 C18 1.382(4) . ?
C14 C15 1.392(5) . ?
C14 H14A 0.9300 . ?
C15 C16 1.383(5) . ?
C15 H15A 0.9300 . ?
C16 C17 1.382(5) . ?
C16 C19 1.510(4) . ?
C17 C18 1.391(5) . ?
C17 H17A 0.9300 . ?
C18 H18A 0.9300 . ?
C19 N1 1.471(4) 2_666 ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 C21 1.483(5) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 C23 1.498(5) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 C25 1.502(7) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 C27 1.494(6) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
N1 C19 1.471(4) 2_666 ?
N2 H2B 0.8600 . ?

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
F2 P1 F4 92.4(3) . . ?
F2 P1 F6 90.93(19) . . ?
F4 P1 F6 89.47(17) . . ?
F2 P1 F1 92.2(2) . . ?
F4 P1 F1 175.3(2) . . ?
F6 P1 F1 91.47(17) . . ?
F2 P1 F3 90.89(18) . . ?
F4 P1 F3 90.38(15) . . ?
F6 P1 F3 178.18(17) . . ?
F1 P1 F3 88.54(15) . . ?
F2 P1 F5 177.8(2) . . ?
F4 P1 F5 89.7(2) . . ?
F6 P1 F5 89.23(16) . . ?
F1 P1 F5 85.63(18) . . ?
F3 P1 F5 88.95(16) . . ?
C23 O2 C20 109.5(3) . . ?
C22 O3 C21 110.3(3) . . ?
C27 O4 C24 109.7(3) . . ?
C26 O5 C25 108.7(4) . . ?
O1 C1 N1 125.6(3) . . ?
O1 C1 H1A 117.2 . . ?
N1 C1 H1A 117.2 . . ?
C3 C2 N1 125.6(3) . . ?
C3 C2 H2A 117.2 . . ?
N1 C2 H2A 117.2 . . ?
C2 C3 N2 127.5(3) . . ?
C2 C3 H3A 116.2 . . ?
N2 C3 H3A 116.2 . . ?
N3 C4 N2 117.3(3) . . ?
N3 C4 C5 122.2(3) . . ?
N2 C4 C5 120.5(3) . . ?
C6 C5 C4 118.5(3) . . ?
C6 C5 H5A 120.8 . . ?
C4 C5 H5A 120.8 . . ?
C5 C6 C7 120.3(3) . . ?
C5 C6 H6A 119.9 . . ?
C7 C6 H6A 119.9 . . ?
C8 C7 C6 116.2(3) . . ?
C8 C7 H7A 121.9 . . ?
C6 C7 H7A 121.9 . . ?
N3 C8 C7 126.1(3) . . ?
N3 C8 N4 112.7(2) . . ?
C7 C8 N4 121.2(3) . . ?
N5 C9 N4 108.6(3) . . ?
N5 C9 H9A 125.7 . . ?
N4 C9 H9A 125.7 . . ?
C11 C10 N4 106.9(3) . . ?
C11 C10 H10A 126.5 . . ?
N4 C10 H10A 126.5 . . ?
C10 C11 N5 107.4(3) . . ?
C10 C11 H11A 126.3 . . ?
N5 C11 H11A 126.3 . . ?
N5 C12 C13 111.9(2) . . ?
N5 C12 H12A 109.2 . . ?
C13 C12 H12A 109.2 . . ?
N5 C12 H12B 109.2 . . ?
C13 C12 H12B 109.2 . . ?
H12A C12 H12B 107.9 . . ?
C14 C13 C18 118.6(3) . . ?
C14 C13 C12 120.8(3) . . ?
C18 C13 C12 120.6(3) . . ?
C13 C14 C15 121.0(3) . . ?
C13 C14 H14A 119.5 . . ?
C15 C14 H14A 119.5 . . ?
C16 C15 C14 120.3(3) . . ?
C16 C15 H15A 119.8 . . ?
C14 C15 H15A 119.8 . . ?
C17 C16 C15 118.8(3) . . ?
C17 C16 C19 120.7(3) . . ?
C15 C16 C19 120.4(3) . . ?
C16 C17 C18 120.6(3) . . ?
C16 C17 H17A 119.7 . . ?
C18 C17 H17A 119.7 . . ?
C13 C18 C17 120.7(3) . . ?
C13 C18 H18A 119.7 . . ?
C17 C18 H18A 119.7 . . ?
N1 C19 C16 112.8(3) 2_666 . ?
N1 C19 H19A 109.0 2_666 . ?
C16 C19 H19A 109.0 . . ?
N1 C19 H19B 109.0 2_666 . ?
C16 C19 H19B 109.0 . . ?
H19A C19 H19B 107.8 . . ?
O2 C20 C21 110.2(3) . . ?
O2 C20 H20A 109.6 . . ?
C21 C20 H20A 109.6 . . ?
O2 C20 H20B 109.6 . . ?
C21 C20 H20B 109.6 . . ?
H20A C20 H20B 108.1 . . ?
O3 C21 C20 111.3(3) . . ?
O3 C21 H21A 109.4 . . ?
C20 C21 H21A 109.4 . . ?
O3 C21 H21B 109.4 . . ?
C20 C21 H21B 109.4 . . ?
H21A C21 H21B 108.0 . . ?
O3 C22 C23 110.4(3) . . ?
O3 C22 H22A 109.6 . . ?
C23 C22 H22A 109.6 . . ?
O3 C22 H22B 109.6 . . ?
C23 C22 H22B 109.6 . . ?
H22A C22 H22B 108.1 . . ?
O2 C23 C22 110.6(3) . . ?
O2 C23 H23A 109.5 . . ?
C22 C23 H23A 109.5 . . ?
O2 C23 H23B 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 108.1 . . ?
O4 C24 C25 110.6(4) . . ?
O4 C24 H24A 109.5 . . ?
C25 C24 H24A 109.5 . . ?
O4 C24 H24B 109.5 . . ?
C25 C24 H24B 109.5 . . ?
H24A C24 H24B 108.1 . . ?
O5 C25 C24 109.5(4) . . ?
O5 C25 H25A 109.8 . . ?
C24 C25 H25A 109.8 . . ?
O5 C25 H25B 109.8 . . ?
C24 C25 H25B 109.8 . . ?
H25A C25 H25B 108.2 . . ?
O5 C26 C27 110.1(4) . . ?
O5 C26 H26A 109.6 . . ?
C27 C26 H26A 109.6 . . ?
O5 C26 H26B 109.6 . . ?
C27 C26 H26B 109.6 . . ?
H26A C26 H26B 108.2 . . ?
O4 C27 C26 112.6(4) . . ?
O4 C27 H27A 109.1 . . ?
C26 C27 H27A 109.1 . . ?
O4 C27 H27B 109.1 . . ?
C26 C27 H27B 109.1 . . ?
H27A C27 H27B 107.8 . . ?
C1 N1 C2 122.6(3) . . ?
C1 N1 C19 121.0(3) . 2_666 ?
C2 N1 C19 116.2(3) . 2_666 ?
C3 N2 C4 123.7(3) . . ?
C3 N2 H2B 118.2 . . ?
C4 N2 H2B 118.2 . . ?
C8 N3 C4 116.7(3) . . ?
C9 N4 C10 108.3(2) . . ?
C9 N4 C8 126.2(3) . . ?
C10 N4 C8 125.6(2) . . ?
C9 N5 C11 108.9(3) . . ?
C9 N5 C12 125.3(3) . . ?
C11 N5 C12 125.8(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C2 C3 N2 -3.2(5) . . . . ?
N3 C4 C5 C6 -0.8(5) . . . . ?
N2 C4 C5 C6 180.0(3) . . . . ?
C4 C5 C6 C7 0.3(5) . . . . ?
C5 C6 C7 C8 0.3(5) . . . . ?
C6 C7 C8 N3 -0.6(5) . . . . ?
C6 C7 C8 N4 -179.6(3) . . . . ?
N4 C10 C11 N5 0.1(3) . . . . ?
N5 C12 C13 C14 -91.2(4) . . . . ?
N5 C12 C13 C18 89.9(4) . . . . ?
C18 C13 C14 C15 1.8(5) . . . . ?
C12 C13 C14 C15 -177.1(3) . . . . ?
C13 C14 C15 C16 -0.9(5) . . . . ?
C14 C15 C16 C17 -0.9(5) . . . . ?
C14 C15 C16 C19 175.1(3) . . . . ?
C15 C16 C17 C18 1.9(5) . . . . ?
C19 C16 C17 C18 -174.1(3) . . . . ?
C14 C13 C18 C17 -0.8(5) . . . . ?
C12 C13 C18 C17 178.1(3) . . . . ?
C16 C17 C18 C13 -1.1(5) . . . . ?
C17 C16 C19 N1 -46.7(4) . . . 2_666 ?
C15 C16 C19 N1 137.4(3) . . . 2_666 ?
C23 O2 C20 C21 -57.9(4) . . . . ?
C22 O3 C21 C20 -57.2(4) . . . . ?
O2 C20 C21 O3 57.8(4) . . . . ?
C21 O3 C22 C23 56.7(4) . . . . ?
C20 O2 C23 C22 58.2(4) . . . . ?
O3 C22 C23 O2 -58.1(4) . . . . ?
C27 O4 C24 C25 56.1(5) . . . . ?
C26 O5 C25 C24 61.0(5) . . . . ?
O4 C24 C25 O5 -60.0(5) . . . . ?
C25 O5 C26 C27 -59.1(5) . . . . ?
C24 O4 C27 C26 -55.1(5) . . . . ?
O5 C26 C27 O4 57.4(5) . . . . ?
O1 C1 N1 C2 -1.5(5) . . . . ?
O1 C1 N1 C19 -177.1(3) . . . 2_666 ?
C3 C2 N1 C1 55.7(4) . . . . ?
C3 C2 N1 C19 -128.5(3) . . . 2_666 ?
C2 C3 N2 C4 171.9(3) . . . . ?
N3 C4 N2 C3 -8.4(4) . . . . ?
C5 C4 N2 C3 170.8(3) . . . . ?
C7 C8 N3 C4 0.1(4) . . . . ?
N4 C8 N3 C4 179.2(2) . . . . ?
N2 C4 N3 C8 179.9(2) . . . . ?
C5 C4 N3 C8 0.6(4) . . . . ?
N5 C9 N4 C10 -0.1(3) . . . . ?
N5 C9 N4 C8 178.7(2) . . . . ?
C11 C10 N4 C9 0.0(3) . . . . ?
C11 C10 N4 C8 -178.8(3) . . . . ?
N3 C8 N4 C9 -178.4(3) . . . . ?
C7 C8 N4 C9 0.8(4) . . . . ?
N3 C8 N4 C10 0.2(4) . . . . ?
C7 C8 N4 C10 179.4(3) . . . . ?
N4 C9 N5 C11 0.2(3) . . . . ?
N4 C9 N5 C12 -178.8(2) . . . . ?
C10 C11 N5 C9 -0.2(3) . . . . ?
C10 C11 N5 C12 178.8(3) . . . . ?
C13 C12 N5 C9 78.7(4) . . . . ?
C13 C12 N5 C11 -100.1(4) . . . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.755
_refine_diff_density_min         -0.400
_refine_diff_density_rms         0.060
####################################################################### 
# 
# 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_a
_database_code_depnum_ccdc_archive 'CCDC 1433725'
_audit_update_record             
;
2015-10-28 deposited with the CCDC.
2016-03-03 downloaded from the CCDC.
;
_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C40 H39 F12 N11 O2 P2'
_chemical_formula_weight         995.76

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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/n

loop_
_symmetry_equiv_pos_as_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                   11.353(2)
_cell_length_b                   20.065(4)
_cell_length_c                   19.117(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 98.58(3)
_cell_angle_gamma                90.00
_cell_volume                     4305.8(15)
_cell_formula_units_Z            4
_cell_measurement_temperature    153(2)
_cell_measurement_reflns_used    7580
_cell_measurement_theta_min      2.15
_cell_measurement_theta_max      25.00

_exptl_crystal_description       Prism
_exptl_crystal_colour            Yellow
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.06
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.536
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2040
_exptl_absorpt_coefficient_mu    0.205
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8378
_exptl_absorpt_process_details   
;
Abscor. T. Higashi (2001).  The Rigaku Corporation, Tokyo, Japan.
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      153(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       
;
Saturn724+ (2x2 bin mode)
;
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measurement_method       dtprofit.ref
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            37763
_diffrn_reflns_av_R_equivalents  0.0466
_diffrn_reflns_av_sigmaI/netI    0.0359
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.15
_diffrn_reflns_theta_max         25.00
_reflns_number_total             7580
_reflns_number_gt                6163
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    SHELEX/PC
_computing_publication_material  SHELEX/PC

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0500P)²+12.5000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7580
_refine_ls_number_parameters     640
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0985
_refine_ls_R_factor_gt           0.0804
_refine_ls_wR_factor_ref         0.1791
_refine_ls_wR_factor_gt          0.1687
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P -0.01801(10) 0.38984(6) 0.65108(7) 0.0429(3) Uani 1 1 d . . .
P2 P 0.74462(12) 0.59783(7) 0.97405(7) 0.0553(4) Uani 1 1 d . . .
N1 N 0.1672(3) 0.21289(16) 0.51905(17) 0.0349(7) Uani 1 1 d . . .
N2 N 0.3451(3) 0.22485(16) 0.57726(16) 0.0337(7) Uani 1 1 d . . .
N3 N 0.4174(3) 0.30337(16) 0.66210(17) 0.0350(7) Uani 1 1 d . . .
N4 N 0.4788(3) 0.38611(17) 0.74439(17) 0.0380(8) Uani 1 1 d . . .
H4A H 0.5355 0.4091 0.7677 0.046 Uiso 1 1 calc R . .
N5 N 0.3883(3) 0.47786(16) 0.85383(18) 0.0393(8) Uani 1 1 d . . .
N6 N 0.3652(3) 0.73969(17) 0.61717(18) 0.0452(9) Uani 1 1 d . . .
N7 N 0.4897(3) 0.64125(17) 0.53115(17) 0.0399(8) Uani 1 1 d . . .
H7B H 0.5349 0.6617 0.5645 0.048 Uiso 1 1 calc R . .
N8 N 0.4749(3) 0.56104(16) 0.44156(16) 0.0344(7) Uani 1 1 d . . .
N9 N 0.4530(3) 0.48172(16) 0.35269(16) 0.0352(8) Uani 1 1 d . . .
N10 N 0.2886(3) 0.44168(17) 0.29597(17) 0.0386(8) Uani 1 1 d . . .
N11 N 0.7410(6) 0.4385(3) 0.8108(3) 0.1005(19) Uani 1 1 d . . .
O1 O 0.5361(3) 0.40216(17) 0.88838(17) 0.0589(9) Uani 1 1 d . . .
O2 O 0.5402(3) 0.76626(17) 0.57696(18) 0.0649(10) Uani 1 1 d . . .
C1 C 0.2372(4) 0.2519(2) 0.5644(2) 0.0364(9) Uani 1 1 d . . .
H1A H 0.2141 0.2914 0.5838 0.044 Uiso 1 1 calc R . .
C2 C 0.2325(4) 0.1584(2) 0.5032(2) 0.0372(9) Uani 1 1 d . . .
H2A H 0.2052 0.1234 0.4732 0.045 Uiso 1 1 calc R . .
C3 C 0.3430(4) 0.1653(2) 0.5394(2) 0.0399(10) Uani 1 1 d . . .
H3A H 0.4062 0.1359 0.5391 0.048 Uiso 1 1 calc R . .
C4 C 0.4466(3) 0.25695(19) 0.61824(19) 0.0336(9) Uani 1 1 d . . .
C5 C 0.5597(4) 0.2412(2) 0.6077(2) 0.0407(10) Uani 1 1 d . . .
H5A H 0.5744 0.2080 0.5762 0.049 Uiso 1 1 calc R . .
C6 C 0.6517(4) 0.2771(2) 0.6462(2) 0.0426(10) Uani 1 1 d . . .
H6A H 0.7302 0.2684 0.6407 0.051 Uiso 1 1 calc R . .
C7 C 0.6267(4) 0.3253(2) 0.6922(2) 0.0385(9) Uani 1 1 d . . .
H7A H 0.6875 0.3497 0.7184 0.046 Uiso 1 1 calc R . .
C8 C 0.5068(4) 0.33723(19) 0.6990(2) 0.0347(9) Uani 1 1 d . . .
C9 C 0.3622(4) 0.3996(2) 0.7539(2) 0.0393(9) Uani 1 1 d . . .
H9A H 0.3034 0.3773 0.7235 0.047 Uiso 1 1 calc R . .
C10 C 0.3238(4) 0.4396(2) 0.8001(2) 0.0418(10) Uani 1 1 d . . .
H10A H 0.2414 0.4429 0.7965 0.050 Uiso 1 1 calc R . .
C11 C 0.4884(4) 0.4561(2) 0.8946(2) 0.0466(11) Uani 1 1 d . . .
H11A H 0.5239 0.4844 0.9301 0.056 Uiso 1 1 calc R . .
C12 C 0.3277(4) 0.5369(2) 0.8772(2) 0.0428(10) Uani 1 1 d . . .
H12A H 0.3715 0.5524 0.9217 0.051 Uiso 1 1 calc R . .
H12B H 0.2487 0.5241 0.8857 0.051 Uiso 1 1 calc R . .
C13 C 0.3167(4) 0.5935(2) 0.8245(2) 0.0357(9) Uani 1 1 d . . .
C14 C 0.2209(4) 0.5980(2) 0.7707(2) 0.0494(11) Uani 1 1 d . . .
H14A H 0.1615 0.5658 0.7671 0.059 Uiso 1 1 calc R . .
C15 C 0.2119(4) 0.6497(2) 0.7220(2) 0.0502(11) Uani 1 1 d . . .
H15A H 0.1472 0.6514 0.6859 0.060 Uiso 1 1 calc R . .
C16 C 0.2975(4) 0.6982(2) 0.7266(2) 0.0383(9) Uani 1 1 d . . .
C17 C 0.3934(4) 0.6945(2) 0.7813(2) 0.0407(10) Uani 1 1 d . . .
H17A H 0.4519 0.7273 0.7855 0.049 Uiso 1 1 calc R . .
C18 C 0.4025(4) 0.6426(2) 0.8294(2) 0.0383(9) Uani 1 1 d . . .
H18A H 0.4672 0.6408 0.8654 0.046 Uiso 1 1 calc R . .
C19 C 0.2912(4) 0.7536(2) 0.6729(2) 0.0482(11) Uani 1 1 d . . .
H19A H 0.2091 0.7597 0.6512 0.058 Uiso 1 1 calc R . .
H19B H 0.3179 0.7948 0.6968 0.058 Uiso 1 1 calc R . .
C20 C 0.4694(5) 0.7717(2) 0.6198(3) 0.0569(13) Uani 1 1 d . . .
H20A H 0.4904 0.8009 0.6574 0.068 Uiso 1 1 calc R . .
C21 C 0.3142(4) 0.6959(2) 0.5622(2) 0.0446(10) Uani 1 1 d . . .
H21A H 0.2316 0.6972 0.5514 0.053 Uiso 1 1 calc R . .
C22 C 0.3686(4) 0.6533(2) 0.5241(2) 0.0414(10) Uani 1 1 d . . .
H22A H 0.3203 0.6293 0.4893 0.050 Uiso 1 1 calc R . .
C23 C 0.5428(4) 0.5992(2) 0.4889(2) 0.0366(9) Uani 1 1 d . . .
C24 C 0.6680(4) 0.5968(2) 0.4979(2) 0.0437(10) Uani 1 1 d . . .
H24A H 0.7133 0.6238 0.5310 0.052 Uiso 1 1 calc R . .
C25 C 0.7215(4) 0.5540(2) 0.4571(2) 0.0493(11) Uani 1 1 d . . .
H25A H 0.8042 0.5514 0.4626 0.059 Uiso 1 1 calc R . .
C26 C 0.6528(4) 0.5139(2) 0.4069(2) 0.0451(10) Uani 1 1 d . . .
H26A H 0.6871 0.4844 0.3783 0.054 Uiso 1 1 calc R . .
C27 C 0.5317(4) 0.5207(2) 0.4024(2) 0.0363(9) Uani 1 1 d . . .
C28 C 0.3344(4) 0.48328(19) 0.3467(2) 0.0362(9) Uani 1 1 d . . .
H28A H 0.2909 0.5094 0.3739 0.043 Uiso 1 1 calc R . .
C29 C 0.4834(4) 0.4371(2) 0.3034(2) 0.0504(12) Uani 1 1 d . . .
H29A H 0.5601 0.4261 0.2958 0.060 Uiso 1 1 calc R . .
C30 C 0.3814(4) 0.4127(2) 0.2686(2) 0.0497(11) Uani 1 1 d . . .
H30A H 0.3745 0.3814 0.2323 0.060 Uiso 1 1 calc R . .
C31 C 0.1601(4) 0.4264(2) 0.2761(2) 0.0412(10) Uani 1 1 d . . .
H31A H 0.1460 0.4090 0.2283 0.049 Uiso 1 1 calc R . .
H31B H 0.1141 0.4671 0.2772 0.049 Uiso 1 1 calc R . .
C32 C 0.1194(3) 0.3762(2) 0.3261(2) 0.0360(9) Uani 1 1 d . . .
C33 C 0.0663(3) 0.3959(2) 0.3835(2) 0.0384(9) Uani 1 1 d . . .
H33A H 0.0487 0.4406 0.3892 0.046 Uiso 1 1 calc R . .
C34 C 0.0390(3) 0.3493(2) 0.4326(2) 0.0373(9) Uani 1 1 d . . .
H34A H 0.0037 0.3633 0.4710 0.045 Uiso 1 1 calc R . .
C35 C 0.0640(3) 0.2823(2) 0.4250(2) 0.0364(9) Uani 1 1 d . . .
C36 C 0.1124(4) 0.2627(2) 0.3660(2) 0.0505(11) Uani 1 1 d . . .
H36A H 0.1262 0.2177 0.3588 0.061 Uiso 1 1 calc R . .
C37 C 0.1407(4) 0.3087(2) 0.3176(2) 0.0496(11) Uani 1 1 d . . .
H37A H 0.1744 0.2944 0.2788 0.060 Uiso 1 1 calc R . .
C38 C 0.0483(3) 0.2326(2) 0.4824(2) 0.0384(9) Uani 1 1 d . . .
H38A H 0.0022 0.2524 0.5159 0.046 Uiso 1 1 calc R . .
H38B H 0.0058 0.1937 0.4618 0.046 Uiso 1 1 calc R . .
C39 C 0.9494(6) 0.4537(4) 0.8853(4) 0.112(3) Uani 1 1 d . . .
H39A H 0.9793 0.4131 0.9079 0.168 Uiso 1 1 calc R . .
H39B H 0.9430 0.4870 0.9206 0.168 Uiso 1 1 calc R . .
H39C H 1.0029 0.4689 0.8543 0.168 Uiso 1 1 calc R . .
C40 C 0.8354(6) 0.4420(3) 0.8456(3) 0.0739(16) Uani 1 1 d . . .
F1 F -0.0724(3) 0.33097(17) 0.6013(2) 0.0955(12) Uani 1 1 d . A .
F2 F 0.0370(3) 0.44961(18) 0.6972(2) 0.1089(15) Uani 1 1 d . A .
F3 F -0.1469(4) 0.4213(3) 0.6475(3) 0.0620(13) Uani 0.75 1 d P A 1
F3A F -0.080(2) 0.4250(10) 0.5852(8) 0.104(7) Uani 0.25 1 d P A 2
F4 F 0.0018(5) 0.4355(3) 0.5856(3) 0.0849(19) Uani 0.75 1 d P A 1
F4A F 0.096(3) 0.3742(13) 0.6191(16) 0.100(9) Uani 0.25 1 d P A 2
F5 F 0.1086(7) 0.3562(4) 0.6525(5) 0.088(3) Uani 0.75 1 d P A 1
F5A F 0.0445(14) 0.3591(7) 0.7234(7) 0.072(4) Uani 0.25 1 d P A 2
F6 F -0.0461(5) 0.3430(2) 0.7124(3) 0.0829(14) Uani 0.75 1 d P A 1
F6A F -0.1230(15) 0.4103(10) 0.6917(10) 0.088(5) Uani 0.25 1 d P A 2
F7 F 0.7173(3) 0.5899(2) 0.89167(16) 0.0901(11) Uani 1 1 d . . .
F8 F 0.7732(4) 0.6049(2) 1.05801(18) 0.1012(13) Uani 1 1 d . . .
F9 F 0.7330(3) 0.67587(16) 0.9667(2) 0.0955(12) Uani 1 1 d . . .
F10 F 0.8837(3) 0.60157(18) 0.9692(2) 0.0919(12) Uani 1 1 d . . .
F11 F 0.7569(3) 0.51937(15) 0.98350(18) 0.0789(9) Uani 1 1 d . . .
F12 F 0.6063(3) 0.59321(16) 0.97934(17) 0.0733(9) 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
P1 F3A 1.522(15) . ?
P1 F4A 1.54(3) . ?
P1 F2 1.563(3) . ?
P1 F6A 1.571(17) . ?
P1 F6 1.571(4) . ?
P1 F5A 1.583(12) . ?
P1 F1 1.583(3) . ?
P1 F5 1.584(8) . ?
P1 F3 1.585(5) . ?
P1 F4 1.595(5) . ?
P2 F7 1.567(3) . ?
P2 F9 1.576(4) . ?
P2 F11 1.588(3) . ?
P2 F12 1.591(3) . ?
P2 F8 1.596(4) . ?
P2 F10 1.597(3) . ?
N1 C1 1.337(5) . ?
N1 C2 1.380(5) . ?
N1 C38 1.479(5) . ?
N2 C1 1.329(5) . ?
N2 C3 1.396(5) . ?
N2 C4 1.445(5) . ?
N3 C4 1.328(5) . ?
N3 C8 1.333(5) . ?
N4 C8 1.378(5) . ?
N4 C9 1.390(5) . ?
N4 H4A 0.8600 . ?
N5 C11 1.351(5) . ?
N5 C10 1.399(5) . ?
N5 C12 1.472(5) . ?
N6 C20 1.342(6) . ?
N6 C21 1.425(5) . ?
N6 C19 1.479(5) . ?
N7 C23 1.369(5) . ?
N7 C22 1.382(5) . ?
N7 H7B 0.8600 . ?
N8 C27 1.332(5) . ?
N8 C23 1.338(5) . ?
N9 C28 1.334(5) . ?
N9 C29 1.380(5) . ?
N9 C27 1.435(5) . ?
N10 C28 1.326(5) . ?
N10 C30 1.373(5) . ?
N10 C31 1.484(5) . ?
N11 C40 1.175(8) . ?
O1 C11 1.224(5) . ?
O2 C20 1.234(6) . ?
C1 H1A 0.9300 . ?
C2 C3 1.346(6) . ?
C2 H2A 0.9300 . ?
C3 H3A 0.9300 . ?
C4 C5 1.366(6) . ?
C5 C6 1.386(6) . ?
C5 H5A 0.9300 . ?
C6 C7 1.365(6) . ?
C6 H6A 0.9300 . ?
C7 C8 1.407(6) . ?
C7 H7A 0.9300 . ?
C9 C10 1.315(6) . ?
C9 H9A 0.9300 . ?
C10 H10A 0.9300 . ?
C11 H11A 0.9300 . ?
C12 C13 1.512(5) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 C18 1.379(6) . ?
C13 C14 1.383(6) . ?
C14 C15 1.388(6) . ?
C14 H14A 0.9300 . ?
C15 C16 1.368(6) . ?
C15 H15A 0.9300 . ?
C16 C17 1.395(6) . ?
C16 C19 1.508(6) . ?
C17 C18 1.382(6) . ?
C17 H17A 0.9300 . ?
C18 H18A 0.9300 . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 H20A 0.9300 . ?
C21 C22 1.333(6) . ?
C21 H21A 0.9300 . ?
C22 H22A 0.9300 . ?
C23 C24 1.407(6) . ?
C24 C25 1.362(6) . ?
C24 H24A 0.9300 . ?
C25 C26 1.396(6) . ?
C25 H25A 0.9300 . ?
C26 C27 1.372(6) . ?
C26 H26A 0.9300 . ?
C28 H28A 0.9300 . ?
C29 C30 1.340(6) . ?
C29 H29A 0.9300 . ?
C30 H30A 0.9300 . ?
C31 C32 1.508(6) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C32 C33 1.386(6) . ?
C32 C37 1.389(6) . ?
C33 C34 1.393(6) . ?
C33 H33A 0.9300 . ?
C34 C35 1.386(6) . ?
C34 H34A 0.9300 . ?
C35 C36 1.385(6) . ?
C35 C38 1.513(5) . ?
C36 C37 1.377(6) . ?
C36 H36A 0.9300 . ?
C37 H37A 0.9300 . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C39 C40 1.419(9) . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
F3A P1 F4A 94.6(13) . . ?
F3A P1 F2 102.1(8) . . ?
F4A P1 F2 95.3(13) . . ?
F3A P1 F6A 89.7(11) . . ?
F4A P1 F6A 172.5(15) . . ?
F2 P1 F6A 77.8(7) . . ?
F3A P1 F6 140.6(10) . . ?
F4A P1 F6 116.7(8) . . ?
F2 P1 F6 98.4(3) . . ?
F6A P1 F6 62.3(8) . . ?
F3A P1 F5A 174.9(9) . . ?
F4A P1 F5A 88.5(11) . . ?
F2 P1 F5A 73.5(6) . . ?
F6A P1 F5A 86.8(9) . . ?
F6 P1 F5A 39.6(5) . . ?
F3A P1 F1 75.9(7) . . ?
F4A P1 F1 83.4(13) . . ?
F2 P1 F1 177.4(3) . . ?
F6A P1 F1 103.7(7) . . ?
F6 P1 F1 84.1(3) . . ?
F5A P1 F1 108.6(6) . . ?
F3A P1 F5 121.3(9) . . ?
F4A P1 F5 26.9(9) . . ?
F2 P1 F5 91.8(4) . . ?
F6A P1 F5 148.9(8) . . ?
F6 P1 F5 91.0(3) . . ?
F5A P1 F5 62.1(7) . . ?
F1 P1 F5 87.9(4) . . ?
F3A P1 F3 57.8(9) . . ?
F4A P1 F3 152.4(10) . . ?
F2 P1 F3 90.4(2) . . ?
F6A P1 F3 32.2(7) . . ?
F6 P1 F3 88.9(3) . . ?
F5A P1 F3 118.9(6) . . ?
F1 P1 F3 89.8(2) . . ?
F5 P1 F3 177.7(4) . . ?
F3A P1 F4 35.6(8) . . ?
F4A P1 F4 65.3(8) . . ?
F2 P1 F4 84.9(3) . . ?
F6A P1 F4 116.3(8) . . ?
F6 P1 F4 175.9(3) . . ?
F5A P1 F4 144.4(6) . . ?
F1 P1 F4 92.6(3) . . ?
F5 P1 F4 91.4(4) . . ?
F3 P1 F4 88.5(3) . . ?
F7 P2 F9 90.5(2) . . ?
F7 P2 F11 90.9(2) . . ?
F9 P2 F11 178.6(2) . . ?
F7 P2 F12 90.5(2) . . ?
F9 P2 F12 89.61(19) . . ?
F11 P2 F12 90.31(18) . . ?
F7 P2 F8 179.3(3) . . ?
F9 P2 F8 90.2(2) . . ?
F11 P2 F8 88.5(2) . . ?
F12 P2 F8 89.8(2) . . ?
F7 P2 F10 89.8(2) . . ?
F9 P2 F10 91.06(19) . . ?
F11 P2 F10 89.01(19) . . ?
F12 P2 F10 179.3(2) . . ?
F8 P2 F10 90.0(2) . . ?
C1 N1 C2 108.6(3) . . ?
C1 N1 C38 124.3(3) . . ?
C2 N1 C38 126.2(3) . . ?
C1 N2 C3 108.0(3) . . ?
C1 N2 C4 123.9(3) . . ?
C3 N2 C4 127.8(3) . . ?
C4 N3 C8 116.7(3) . . ?
C8 N4 C9 122.3(3) . . ?
C8 N4 H4A 118.9 . . ?
C9 N4 H4A 118.9 . . ?
C11 N5 C10 123.3(4) . . ?
C11 N5 C12 118.4(4) . . ?
C10 N5 C12 116.6(3) . . ?
C20 N6 C21 125.6(4) . . ?
C20 N6 C19 118.4(4) . . ?
C21 N6 C19 115.9(4) . . ?
C23 N7 C22 124.7(4) . . ?
C23 N7 H7B 117.7 . . ?
C22 N7 H7B 117.7 . . ?
C27 N8 C23 116.7(3) . . ?
C28 N9 C29 108.0(3) . . ?
C28 N9 C27 124.3(3) . . ?
C29 N9 C27 127.7(3) . . ?
C28 N10 C30 107.8(4) . . ?
C28 N10 C31 125.5(4) . . ?
C30 N10 C31 126.6(4) . . ?
N2 C1 N1 108.9(4) . . ?
N2 C1 H1A 125.6 . . ?
N1 C1 H1A 125.6 . . ?
C3 C2 N1 107.2(4) . . ?
C3 C2 H2A 126.4 . . ?
N1 C2 H2A 126.4 . . ?
C2 C3 N2 107.3(4) . . ?
C2 C3 H3A 126.4 . . ?
N2 C3 H3A 126.4 . . ?
N3 C4 C5 125.8(4) . . ?
N3 C4 N2 113.6(3) . . ?
C5 C4 N2 120.5(3) . . ?
C4 C5 C6 116.8(4) . . ?
C4 C5 H5A 121.6 . . ?
C6 C5 H5A 121.6 . . ?
C7 C6 C5 119.9(4) . . ?
C7 C6 H6A 120.1 . . ?
C5 C6 H6A 120.1 . . ?
C6 C7 C8 118.5(4) . . ?
C6 C7 H7A 120.8 . . ?
C8 C7 H7A 120.8 . . ?
N3 C8 N4 117.8(3) . . ?
N3 C8 C7 122.4(4) . . ?
N4 C8 C7 119.8(4) . . ?
C10 C9 N4 128.6(4) . . ?
C10 C9 H9A 115.7 . . ?
N4 C9 H9A 115.7 . . ?
C9 C10 N5 129.7(4) . . ?
C9 C10 H10A 115.1 . . ?
N5 C10 H10A 115.1 . . ?
O1 C11 N5 125.2(4) . . ?
O1 C11 H11A 117.4 . . ?
N5 C11 H11A 117.4 . . ?
N5 C12 C13 113.4(3) . . ?
N5 C12 H12A 108.9 . . ?
C13 C12 H12A 108.9 . . ?
N5 C12 H12B 108.9 . . ?
C13 C12 H12B 108.9 . . ?
H12A C12 H12B 107.7 . . ?
C18 C13 C14 118.3(4) . . ?
C18 C13 C12 120.3(4) . . ?
C14 C13 C12 121.5(4) . . ?
C13 C14 C15 121.2(4) . . ?
C13 C14 H14A 119.4 . . ?
C15 C14 H14A 119.4 . . ?
C16 C15 C14 120.5(4) . . ?
C16 C15 H15A 119.7 . . ?
C14 C15 H15A 119.7 . . ?
C15 C16 C17 118.5(4) . . ?
C15 C16 C19 121.3(4) . . ?
C17 C16 C19 120.1(4) . . ?
C18 C17 C16 120.8(4) . . ?
C18 C17 H17A 119.6 . . ?
C16 C17 H17A 119.6 . . ?
C13 C18 C17 120.7(4) . . ?
C13 C18 H18A 119.6 . . ?
C17 C18 H18A 119.6 . . ?
N6 C19 C16 112.1(3) . . ?
N6 C19 H19A 109.2 . . ?
C16 C19 H19A 109.2 . . ?
N6 C19 H19B 109.2 . . ?
C16 C19 H19B 109.2 . . ?
H19A C19 H19B 107.9 . . ?
O2 C20 N6 126.2(5) . . ?
O2 C20 H20A 116.9 . . ?
N6 C20 H20A 116.9 . . ?
C22 C21 N6 128.9(4) . . ?
C22 C21 H21A 115.5 . . ?
N6 C21 H21A 115.5 . . ?
C21 C22 N7 126.4(4) . . ?
C21 C22 H22A 116.8 . . ?
N7 C22 H22A 116.8 . . ?
N8 C23 N7 119.5(4) . . ?
N8 C23 C24 122.1(4) . . ?
N7 C23 C24 118.4(4) . . ?
C25 C24 C23 118.8(4) . . ?
C25 C24 H24A 120.6 . . ?
C23 C24 H24A 120.6 . . ?
C24 C25 C26 120.3(4) . . ?
C24 C25 H25A 119.9 . . ?
C26 C25 H25A 119.9 . . ?
C27 C26 C25 116.0(4) . . ?
C27 C26 H26A 122.0 . . ?
C25 C26 H26A 122.0 . . ?
N8 C27 C26 126.1(4) . . ?
N8 C27 N9 113.4(3) . . ?
C26 C27 N9 120.5(4) . . ?
N10 C28 N9 109.2(4) . . ?
N10 C28 H28A 125.4 . . ?
N9 C28 H28A 125.4 . . ?
C30 C29 N9 106.9(4) . . ?
C30 C29 H29A 126.6 . . ?
N9 C29 H29A 126.6 . . ?
C29 C30 N10 108.1(4) . . ?
C29 C30 H30A 125.9 . . ?
N10 C30 H30A 125.9 . . ?
N10 C31 C32 111.0(3) . . ?
N10 C31 H31A 109.4 . . ?
C32 C31 H31A 109.4 . . ?
N10 C31 H31B 109.4 . . ?
C32 C31 H31B 109.4 . . ?
H31A C31 H31B 108.0 . . ?
C33 C32 C37 118.3(4) . . ?
C33 C32 C31 121.4(4) . . ?
C37 C32 C31 120.2(4) . . ?
C32 C33 C34 120.7(4) . . ?
C32 C33 H33A 119.7 . . ?
C34 C33 H33A 119.7 . . ?
C35 C34 C33 120.7(4) . . ?
C35 C34 H34A 119.6 . . ?
C33 C34 H34A 119.6 . . ?
C36 C35 C34 118.2(4) . . ?
C36 C35 C38 120.6(4) . . ?
C34 C35 C38 121.0(4) . . ?
C37 C36 C35 121.2(4) . . ?
C37 C36 H36A 119.4 . . ?
C35 C36 H36A 119.4 . . ?
C36 C37 C32 120.8(4) . . ?
C36 C37 H37A 119.6 . . ?
C32 C37 H37A 119.6 . . ?
N1 C38 C35 108.8(3) . . ?
N1 C38 H38A 109.9 . . ?
C35 C38 H38A 109.9 . . ?
N1 C38 H38B 109.9 . . ?
C35 C38 H38B 109.9 . . ?
H38A C38 H38B 108.3 . . ?
C40 C39 H39A 109.5 . . ?
C40 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C40 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
N11 C40 C39 173.7(8) . . ?

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
C3 N2 C1 N1 -1.1(4) . . . . ?
C4 N2 C1 N1 173.4(3) . . . . ?
C2 N1 C1 N2 1.0(4) . . . . ?
C38 N1 C1 N2 -168.3(3) . . . . ?
C1 N1 C2 C3 -0.4(4) . . . . ?
C38 N1 C2 C3 168.6(4) . . . . ?
N1 C2 C3 N2 -0.3(4) . . . . ?
C1 N2 C3 C2 0.9(4) . . . . ?
C4 N2 C3 C2 -173.4(3) . . . . ?
C8 N3 C4 C5 -0.2(6) . . . . ?
C8 N3 C4 N2 -176.8(3) . . . . ?
C1 N2 C4 N3 22.5(5) . . . . ?
C3 N2 C4 N3 -164.1(4) . . . . ?
C1 N2 C4 C5 -154.4(4) . . . . ?
C3 N2 C4 C5 19.1(6) . . . . ?
N3 C4 C5 C6 -0.1(6) . . . . ?
N2 C4 C5 C6 176.3(4) . . . . ?
C4 C5 C6 C7 0.3(6) . . . . ?
C5 C6 C7 C8 -0.1(6) . . . . ?
C4 N3 C8 N4 179.4(3) . . . . ?
C4 N3 C8 C7 0.3(5) . . . . ?
C9 N4 C8 N3 1.6(5) . . . . ?
C9 N4 C8 C7 -179.3(4) . . . . ?
C6 C7 C8 N3 -0.2(6) . . . . ?
C6 C7 C8 N4 -179.3(4) . . . . ?
C8 N4 C9 C10 172.5(4) . . . . ?
N4 C9 C10 N5 -2.3(8) . . . . ?
C11 N5 C10 C9 -39.6(7) . . . . ?
C12 N5 C10 C9 155.4(4) . . . . ?
C10 N5 C11 O1 2.2(7) . . . . ?
C12 N5 C11 O1 166.9(4) . . . . ?
C11 N5 C12 C13 121.1(4) . . . . ?
C10 N5 C12 C13 -73.2(5) . . . . ?
N5 C12 C13 C18 -92.7(5) . . . . ?
N5 C12 C13 C14 87.8(5) . . . . ?
C18 C13 C14 C15 1.2(7) . . . . ?
C12 C13 C14 C15 -179.3(4) . . . . ?
C13 C14 C15 C16 -0.8(7) . . . . ?
C14 C15 C16 C17 -0.1(7) . . . . ?
C14 C15 C16 C19 178.1(4) . . . . ?
C15 C16 C17 C18 0.7(6) . . . . ?
C19 C16 C17 C18 -177.6(4) . . . . ?
C14 C13 C18 C17 -0.7(6) . . . . ?
C12 C13 C18 C17 179.8(4) . . . . ?
C16 C17 C18 C13 -0.3(6) . . . . ?
C20 N6 C19 C16 -104.0(5) . . . . ?
C21 N6 C19 C16 80.0(5) . . . . ?
C15 C16 C19 N6 -97.1(5) . . . . ?
C17 C16 C19 N6 81.2(5) . . . . ?
C21 N6 C20 O2 -3.5(8) . . . . ?
C19 N6 C20 O2 -179.0(5) . . . . ?
C20 N6 C21 C22 35.3(7) . . . . ?
C19 N6 C21 C22 -149.0(4) . . . . ?
N6 C21 C22 N7 1.5(7) . . . . ?
C23 N7 C22 C21 -177.0(4) . . . . ?
C27 N8 C23 N7 -179.5(3) . . . . ?
C27 N8 C23 C24 -0.7(5) . . . . ?
C22 N7 C23 N8 -7.2(6) . . . . ?
C22 N7 C23 C24 173.9(4) . . . . ?
N8 C23 C24 C25 -0.2(6) . . . . ?
N7 C23 C24 C25 178.6(4) . . . . ?
C23 C24 C25 C26 0.6(6) . . . . ?
C24 C25 C26 C27 -0.2(6) . . . . ?
C23 N8 C27 C26 1.2(6) . . . . ?
C23 N8 C27 N9 -179.7(3) . . . . ?
C25 C26 C27 N8 -0.8(6) . . . . ?
C25 C26 C27 N9 -179.8(4) . . . . ?
C28 N9 C27 N8 -1.9(5) . . . . ?
C29 N9 C27 N8 177.9(4) . . . . ?
C28 N9 C27 C26 177.2(4) . . . . ?
C29 N9 C27 C26 -3.0(6) . . . . ?
C30 N10 C28 N9 0.0(5) . . . . ?
C31 N10 C28 N9 176.3(3) . . . . ?
C29 N9 C28 N10 0.0(5) . . . . ?
C27 N9 C28 N10 179.8(3) . . . . ?
C28 N9 C29 C30 0.0(5) . . . . ?
C27 N9 C29 C30 -179.8(4) . . . . ?
N9 C29 C30 N10 0.0(5) . . . . ?
C28 N10 C30 C29 0.0(5) . . . . ?
C31 N10 C30 C29 -176.3(4) . . . . ?
C28 N10 C31 C32 -80.4(5) . . . . ?
C30 N10 C31 C32 95.3(5) . . . . ?
N10 C31 C32 C33 95.7(4) . . . . ?
N10 C31 C32 C37 -80.6(5) . . . . ?
C37 C32 C33 C34 2.2(6) . . . . ?
C31 C32 C33 C34 -174.2(4) . . . . ?
C32 C33 C34 C35 -0.2(6) . . . . ?
C33 C34 C35 C36 -2.4(6) . . . . ?
C33 C34 C35 C38 172.7(4) . . . . ?
C34 C35 C36 C37 3.1(7) . . . . ?
C38 C35 C36 C37 -172.0(4) . . . . ?
C35 C36 C37 C32 -1.1(7) . . . . ?
C33 C32 C37 C36 -1.6(7) . . . . ?
C31 C32 C37 C36 174.9(4) . . . . ?
C1 N1 C38 C35 73.7(5) . . . . ?
C2 N1 C38 C35 -93.7(4) . . . . ?
C36 C35 C38 N1 68.5(5) . . . . ?
C34 C35 C38 N1 -106.5(4) . . . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.579
_refine_diff_density_min         -0.437
_refine_diff_density_rms         0.070
####################################################################### 
# 
# 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_a
_database_code_depnum_ccdc_archive 'CCDC 1433726'
_audit_update_record             
;
2015-10-28 deposited with the CCDC.
2016-03-03 downloaded from the CCDC.
;
_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C40 H41 F12 N11 O3 P2'
_chemical_formula_weight         1013.78

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'
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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   C2/c

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-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                   28.552(6)
_cell_length_b                   13.685(3)
_cell_length_c                   22.641(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 103.63(3)
_cell_angle_gamma                90.00
_cell_volume                     8598(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    153(2)
_cell_measurement_reflns_used    7567
_cell_measurement_theta_min      1.98
_cell_measurement_theta_max      25.00

_exptl_crystal_description       Prism
_exptl_crystal_colour            Yellow
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.09
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.566
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4160
_exptl_absorpt_coefficient_mu    0.208
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.9154
_exptl_absorpt_process_details   
;
Abscor. T. Higashi (2001).  The Rigaku Corporation, Tokyo, Japan.
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      153(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       
;
Saturn724+ (2x2 bin mode)
;
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measurement_method       dtprofit.ref
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            41410
_diffrn_reflns_av_R_equivalents  0.0572
_diffrn_reflns_av_sigmaI/netI    0.0372
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.98
_diffrn_reflns_theta_max         25.00
_reflns_number_total             7567
_reflns_number_gt                5992
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    SHELEX/PC
_computing_publication_material  SHELEX/PC

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0500P)²+45.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7567
_refine_ls_number_parameters     622
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0990
_refine_ls_R_factor_gt           0.0786
_refine_ls_wR_factor_ref         0.1758
_refine_ls_wR_factor_gt          0.1624
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_restrained_S_all      1.015
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P 0.47418(4) 0.24699(9) 0.45604(5) 0.0477(3) Uani 1 1 d . . .
P2 P 0.68810(5) 0.64663(11) 0.42582(6) 0.0649(4) Uani 1 1 d . . .
F1 F 0.48822(14) 0.3425(2) 0.49563(15) 0.0920(11) Uani 1 1 d . . .
F2 F 0.46096(11) 0.1514(2) 0.41606(14) 0.0773(9) Uani 1 1 d . . .
F3 F 0.41857(11) 0.2676(3) 0.44843(14) 0.0852(10) Uani 1 1 d . . .
F4 F 0.47506(10) 0.1859(2) 0.51568(12) 0.0727(9) Uani 1 1 d . . .
F5 F 0.47461(10) 0.3078(2) 0.39618(12) 0.0723(8) Uani 1 1 d . . .
F6 F 0.53037(9) 0.2244(2) 0.46344(12) 0.0639(8) Uani 1 1 d . . .
F7 F 0.7061(2) 0.6172(4) 0.36798(16) 0.149(2) Uani 1 1 d . . .
F8 F 0.67854(15) 0.5338(2) 0.43953(18) 0.1096(14) Uani 1 1 d . . .
F9 F 0.63616(14) 0.6601(3) 0.38629(18) 0.1152(14) Uani 1 1 d . . .
F10 F 0.69704(14) 0.7577(3) 0.41406(16) 0.0989(12) Uani 1 1 d . . .
F11 F 0.74117(11) 0.6345(3) 0.46744(16) 0.0952(11) Uani 1 1 d . . .
F12 F 0.67054(11) 0.6754(2) 0.48429(13) 0.0778(9) Uani 1 1 d . . .
O1W O 0.82942(13) 0.3023(3) 0.22009(14) 0.0621(9) Uani 1 1 d D . .
H1WB H 0.838(2) 0.273(4) 0.1855(19) 0.12(2) Uiso 1 1 d D . .
H1WA H 0.7999(14) 0.272(4) 0.224(3) 0.13(3) Uiso 1 1 d D . .
O1 O 0.74125(11) 0.2602(3) 0.24305(13) 0.0597(9) Uani 1 1 d . . .
O2 O 0.56029(13) 0.2042(3) 0.76664(14) 0.0654(9) Uani 1 1 d . . .
N1 N 0.76829(12) 0.5021(2) 0.60418(14) 0.0405(8) Uani 1 1 d . . .
N2 N 0.80240(11) 0.3912(2) 0.56048(13) 0.0363(7) Uani 1 1 d . . .
N3 N 0.77658(11) 0.3289(2) 0.46329(13) 0.0348(7) Uani 1 1 d . . .
N4 N 0.74731(12) 0.2733(2) 0.36448(14) 0.0413(8) Uani 1 1 d . . .
H4A H 0.7495 0.2317 0.3368 0.050 Uiso 1 1 calc R . .
N5 N 0.66320(12) 0.2849(3) 0.24913(14) 0.0423(8) Uani 1 1 d . . .
N6 N 0.56085(13) -0.0412(3) 0.40444(14) 0.0452(9) Uani 1 1 d . . .
N7 N 0.60898(13) -0.0418(2) 0.49434(14) 0.0424(8) Uani 1 1 d . . .
N8 N 0.60826(12) 0.0540(2) 0.57913(14) 0.0431(8) Uani 1 1 d . . .
N9 N 0.60551(13) 0.1567(3) 0.66014(15) 0.0458(9) Uani 1 1 d . . .
H9B H 0.6174 0.1739 0.6972 0.055 Uiso 1 1 calc R . .
N10 N 0.55976(13) 0.3314(3) 0.70160(15) 0.0472(9) Uani 1 1 d . . .
N11 N 0.5628(2) 0.4682(4) 0.3333(3) 0.106(2) Uani 1 1 d . . .
C1 C 0.76455(14) 0.4518(3) 0.55316(17) 0.0376(9) Uani 1 1 d . . .
H1A H 0.7399 0.4576 0.5183 0.045 Uiso 1 1 calc R . .
C2 C 0.80948(15) 0.4727(3) 0.64545(18) 0.0473(11) Uani 1 1 d . . .
H2A H 0.8205 0.4965 0.6848 0.057 Uiso 1 1 calc R . .
C3 C 0.83077(15) 0.4040(3) 0.61887(17) 0.0433(10) Uani 1 1 d . . .
H3A H 0.8592 0.3711 0.6362 0.052 Uiso 1 1 calc R . .
C4 C 0.81162(14) 0.3280(3) 0.51377(16) 0.0364(9) Uani 1 1 d . . .
C5 C 0.85392(15) 0.2760(3) 0.52289(18) 0.0423(10) Uani 1 1 d . . .
H5A H 0.8769 0.2777 0.5596 0.051 Uiso 1 1 calc R . .
C6 C 0.86026(16) 0.2205(3) 0.47374(19) 0.0475(10) Uani 1 1 d . . .
H6A H 0.8884 0.1848 0.4769 0.057 Uiso 1 1 calc R . .
C7 C 0.82528(15) 0.2185(3) 0.42092(18) 0.0425(10) Uani 1 1 d . . .
H7A H 0.8291 0.1810 0.3881 0.051 Uiso 1 1 calc R . .
C8 C 0.78360(14) 0.2742(3) 0.41733(17) 0.0374(9) Uani 1 1 d . . .
C9 C 0.70795(15) 0.3349(3) 0.35356(17) 0.0423(10) Uani 1 1 d . . .
H9A H 0.7065 0.3784 0.3847 0.051 Uiso 1 1 calc R . .
C10 C 0.67166(15) 0.3403(3) 0.30422(17) 0.0433(10) Uani 1 1 d . . .
H10A H 0.6484 0.3870 0.3059 0.052 Uiso 1 1 calc R . .
C11 C 0.69751(17) 0.2519(3) 0.22264(18) 0.0480(11) Uani 1 1 d . . .
H11A H 0.6873 0.2200 0.1856 0.058 Uiso 1 1 calc R . .
C12 C 0.61208(15) 0.2717(3) 0.21751(17) 0.0446(10) Uani 1 1 d . . .
H12A H 0.6101 0.2500 0.1762 0.053 Uiso 1 1 calc R . .
H12B H 0.5955 0.3339 0.2155 0.053 Uiso 1 1 calc R . .
C13 C 0.58743(14) 0.1983(3) 0.24935(16) 0.0396(9) Uani 1 1 d . . .
C14 C 0.56171(14) 0.2286(3) 0.29105(18) 0.0447(10) Uani 1 1 d . . .
H14A H 0.5585 0.2950 0.2978 0.054 Uiso 1 1 calc R . .
C15 C 0.54072(14) 0.1615(3) 0.32269(17) 0.0421(10) Uani 1 1 d . . .
H15A H 0.5236 0.1830 0.3504 0.051 Uiso 1 1 calc R . .
C16 C 0.54529(14) 0.0621(3) 0.31305(16) 0.0388(9) Uani 1 1 d . . .
C17 C 0.56968(14) 0.0307(3) 0.27055(17) 0.0403(9) Uani 1 1 d . . .
H17A H 0.5721 -0.0357 0.2631 0.048 Uiso 1 1 calc R . .
C18 C 0.59055(14) 0.0985(3) 0.23909(17) 0.0396(9) Uani 1 1 d . . .
H18A H 0.6069 0.0769 0.2106 0.047 Uiso 1 1 calc R . .
C19 C 0.52410(15) -0.0107(3) 0.35027(18) 0.0453(10) Uani 1 1 d . . .
H19A H 0.4971 0.0189 0.3627 0.054 Uiso 1 1 calc R . .
H19B H 0.5123 -0.0675 0.3256 0.054 Uiso 1 1 calc R . .
C20 C 0.57083(15) 0.0028(3) 0.45888(17) 0.0417(10) Uani 1 1 d . . .
H20A H 0.5541 0.0553 0.4701 0.050 Uiso 1 1 calc R . .
C21 C 0.59332(18) -0.1148(3) 0.4057(2) 0.0552(12) Uani 1 1 d . . .
H21A H 0.5944 -0.1569 0.3739 0.066 Uiso 1 1 calc R . .
C22 C 0.62347(18) -0.1154(3) 0.46129(19) 0.0538(12) Uani 1 1 d . . .
H22A H 0.6493 -0.1578 0.4748 0.065 Uiso 1 1 calc R . .
C23 C 0.63199(16) -0.0143(3) 0.55631(17) 0.0431(10) Uani 1 1 d . . .
C24 C 0.67486(16) -0.0557(3) 0.58459(19) 0.0491(11) Uani 1 1 d . . .
H24A H 0.6892 -0.1044 0.5663 0.059 Uiso 1 1 calc R . .
C25 C 0.69597(16) -0.0203(3) 0.6430(2) 0.0506(11) Uani 1 1 d . . .
H25A H 0.7255 -0.0451 0.6643 0.061 Uiso 1 1 calc R . .
C26 C 0.67353(16) 0.0497(3) 0.66839(19) 0.0482(11) Uani 1 1 d . . .
H26A H 0.6874 0.0734 0.7071 0.058 Uiso 1 1 calc R . .
C27 C 0.62897(15) 0.0861(3) 0.63534(18) 0.0417(10) Uani 1 1 d . . .
C28 C 0.56382(15) 0.2016(3) 0.62892(18) 0.0461(10) Uani 1 1 d . . .
H28A H 0.5488 0.1747 0.5915 0.055 Uiso 1 1 calc R . .
C29 C 0.54307(17) 0.2788(3) 0.64660(18) 0.0494(11) Uani 1 1 d . . .
H29A H 0.5148 0.3008 0.6206 0.059 Uiso 1 1 calc R . .
C30 C 0.56474(17) 0.2901(4) 0.7568(2) 0.0511(11) Uani 1 1 d . . .
H30A H 0.5723 0.3315 0.7903 0.061 Uiso 1 1 calc R . .
C31 C 0.56559(18) 0.4364(3) 0.6961(2) 0.0571(12) Uani 1 1 d . . .
H31A H 0.5676 0.4666 0.7353 0.069 Uiso 1 1 calc R . .
H31B H 0.5373 0.4624 0.6680 0.069 Uiso 1 1 calc R . .
C32 C 0.61054(16) 0.4645(3) 0.67369(19) 0.0463(10) Uani 1 1 d . . .
C33 C 0.60565(16) 0.5107(3) 0.6182(2) 0.0496(11) Uani 1 1 d . . .
H33A H 0.5751 0.5190 0.5929 0.059 Uiso 1 1 calc R . .
C34 C 0.64552(15) 0.5445(3) 0.59980(19) 0.0461(10) Uani 1 1 d . . .
H34A H 0.6414 0.5757 0.5625 0.055 Uiso 1 1 calc R . .
C35 C 0.69116(15) 0.5327(3) 0.63589(17) 0.0394(9) Uani 1 1 d . . .
C36 C 0.69651(17) 0.4842(3) 0.69128(18) 0.0495(11) Uani 1 1 d . . .
H36A H 0.7272 0.4739 0.7158 0.059 Uiso 1 1 calc R . .
C37 C 0.65633(18) 0.4512(3) 0.71005(19) 0.0526(11) Uani 1 1 d . . .
H37A H 0.6603 0.4198 0.7473 0.063 Uiso 1 1 calc R . .
C38 C 0.73388(15) 0.5760(3) 0.61565(19) 0.0452(10) Uani 1 1 d . . .
H38A H 0.7220 0.6135 0.5788 0.054 Uiso 1 1 calc R . .
H38B H 0.7507 0.6207 0.6467 0.054 Uiso 1 1 calc R . .
C39 C 0.5657(2) 0.4982(5) 0.4446(3) 0.094(2) Uani 1 1 d . . .
H39A H 0.5402 0.4626 0.4560 0.142 Uiso 1 1 calc R . .
H39B H 0.5619 0.5667 0.4511 0.142 Uiso 1 1 calc R . .
H39C H 0.5962 0.4766 0.4689 0.142 Uiso 1 1 calc R . .
C40 C 0.5640(2) 0.4816(4) 0.3833(3) 0.0746(16) 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
P1 F3 1.582(3) . ?
P1 F1 1.582(3) . ?
P1 F4 1.583(3) . ?
P1 F2 1.585(3) . ?
P1 F5 1.593(3) . ?
P1 F6 1.603(3) . ?
P2 F9 1.552(4) . ?
P2 F7 1.568(4) . ?
P2 F12 1.572(3) . ?
P2 F10 1.575(4) . ?
P2 F11 1.593(4) . ?
P2 F8 1.611(4) . ?
O1W H1WB 0.961(10) . ?
O1W H1WA 0.962(10) . ?
O1 C11 1.230(5) . ?
O2 C30 1.209(5) . ?
N1 C1 1.327(5) . ?
N1 C2 1.378(5) . ?
N1 C38 1.475(5) . ?
N2 C1 1.341(5) . ?
N2 C3 1.389(5) . ?
N2 C4 1.438(5) . ?
N3 C4 1.330(5) . ?
N3 C8 1.335(5) . ?
N4 C9 1.380(5) . ?
N4 C8 1.386(5) . ?
N4 H4A 0.8600 . ?
N5 C11 1.342(5) . ?
N5 C10 1.430(5) . ?
N5 C12 1.478(5) . ?
N6 C20 1.341(5) . ?
N6 C21 1.364(6) . ?
N6 C19 1.474(5) . ?
N7 C20 1.339(5) . ?
N7 C22 1.376(5) . ?
N7 C23 1.452(5) . ?
N8 C23 1.328(5) . ?
N8 C27 1.345(5) . ?
N9 C27 1.369(5) . ?
N9 C28 1.378(5) . ?
N9 H9B 0.8600 . ?
N10 C30 1.348(5) . ?
N10 C29 1.420(5) . ?
N10 C31 1.456(6) . ?
N11 C40 1.137(7) . ?
C1 H1A 0.9300 . ?
C2 C3 1.337(6) . ?
C2 H2A 0.9300 . ?
C3 H3A 0.9300 . ?
C4 C5 1.375(6) . ?
C5 C6 1.393(6) . ?
C5 H5A 0.9300 . ?
C6 C7 1.366(6) . ?
C6 H6A 0.9300 . ?
C7 C8 1.399(6) . ?
C7 H7A 0.9300 . ?
C9 C10 1.335(5) . ?
C9 H9A 0.9300 . ?
C10 H10A 0.9300 . ?
C11 H11A 0.9300 . ?
C12 C13 1.504(6) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 C14 1.389(6) . ?
C13 C18 1.392(6) . ?
C14 C15 1.385(6) . ?
C14 H14A 0.9300 . ?
C15 C16 1.388(6) . ?
C15 H15A 0.9300 . ?
C16 C17 1.383(6) . ?
C16 C19 1.520(6) . ?
C17 C18 1.386(6) . ?
C17 H17A 0.9300 . ?
C18 H18A 0.9300 . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 H20A 0.9300 . ?
C21 C22 1.347(6) . ?
C21 H21A 0.9300 . ?
C22 H22A 0.9300 . ?
C23 C24 1.364(6) . ?
C24 C25 1.404(6) . ?
C24 H24A 0.9300 . ?
C25 C26 1.354(6) . ?
C25 H25A 0.9300 . ?
C26 C27 1.406(6) . ?
C26 H26A 0.9300 . ?
C28 C29 1.318(6) . ?
C28 H28A 0.9300 . ?
C29 H29A 0.9300 . ?
C30 H30A 0.9300 . ?
C31 C32 1.535(6) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C32 C37 1.383(6) . ?
C32 C33 1.384(6) . ?
C33 C34 1.381(6) . ?
C33 H33A 0.9300 . ?
C34 C35 1.375(6) . ?
C34 H34A 0.9300 . ?
C35 C36 1.395(6) . ?
C35 C38 1.521(6) . ?
C36 C37 1.389(6) . ?
C36 H36A 0.9300 . ?
C37 H37A 0.9300 . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C39 C40 1.397(8) . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
F3 P1 F1 91.6(2) . . ?
F3 P1 F4 90.07(17) . . ?
F1 P1 F4 90.12(18) . . ?
F3 P1 F2 89.28(19) . . ?
F1 P1 F2 179.0(2) . . ?
F4 P1 F2 90.28(18) . . ?
F3 P1 F5 91.31(16) . . ?
F1 P1 F5 89.95(19) . . ?
F4 P1 F5 178.62(17) . . ?
F2 P1 F5 89.63(18) . . ?
F3 P1 F6 179.2(2) . . ?
F1 P1 F6 89.19(19) . . ?
F4 P1 F6 89.70(16) . . ?
F2 P1 F6 89.92(17) . . ?
F5 P1 F6 88.92(16) . . ?
F9 P2 F7 90.3(3) . . ?
F9 P2 F12 90.3(2) . . ?
F7 P2 F12 179.3(2) . . ?
F9 P2 F10 87.6(2) . . ?
F7 P2 F10 90.5(3) . . ?
F12 P2 F10 89.86(19) . . ?
F9 P2 F11 178.7(2) . . ?
F7 P2 F11 90.8(2) . . ?
F12 P2 F11 88.60(19) . . ?
F10 P2 F11 91.8(2) . . ?
F9 P2 F8 92.5(2) . . ?
F7 P2 F8 91.1(3) . . ?
F12 P2 F8 88.6(2) . . ?
F10 P2 F8 178.4(2) . . ?
F11 P2 F8 88.1(2) . . ?
H1WB O1W H1WA 107.3(15) . . ?
C1 N1 C2 108.7(3) . . ?
C1 N1 C38 126.0(3) . . ?
C2 N1 C38 125.3(3) . . ?
C1 N2 C3 108.1(3) . . ?
C1 N2 C4 124.3(3) . . ?
C3 N2 C4 127.6(3) . . ?
C4 N3 C8 116.4(3) . . ?
C9 N4 C8 124.1(3) . . ?
C9 N4 H4A 117.9 . . ?
C8 N4 H4A 117.9 . . ?
C11 N5 C10 125.2(4) . . ?
C11 N5 C12 119.0(3) . . ?
C10 N5 C12 115.6(3) . . ?
C20 N6 C21 108.4(4) . . ?
C20 N6 C19 126.4(4) . . ?
C21 N6 C19 125.0(4) . . ?
C20 N7 C22 108.3(3) . . ?
C20 N7 C23 125.5(4) . . ?
C22 N7 C23 126.1(4) . . ?
C23 N8 C27 116.6(4) . . ?
C27 N9 C28 123.5(3) . . ?
C27 N9 H9B 118.3 . . ?
C28 N9 H9B 118.3 . . ?
C30 N10 C29 122.7(4) . . ?
C30 N10 C31 120.3(4) . . ?
C29 N10 C31 116.5(4) . . ?
N1 C1 N2 108.4(3) . . ?
N1 C1 H1A 125.8 . . ?
N2 C1 H1A 125.8 . . ?
C3 C2 N1 107.8(4) . . ?
C3 C2 H2A 126.1 . . ?
N1 C2 H2A 126.1 . . ?
C2 C3 N2 107.0(4) . . ?
C2 C3 H3A 126.5 . . ?
N2 C3 H3A 126.5 . . ?
N3 C4 C5 126.2(4) . . ?
N3 C4 N2 113.3(3) . . ?
C5 C4 N2 120.5(3) . . ?
C4 C5 C6 115.9(4) . . ?
C4 C5 H5A 122.1 . . ?
C6 C5 H5A 122.1 . . ?
C7 C6 C5 120.3(4) . . ?
C7 C6 H6A 119.9 . . ?
C5 C6 H6A 119.9 . . ?
C6 C7 C8 118.5(4) . . ?
C6 C7 H7A 120.8 . . ?
C8 C7 H7A 120.8 . . ?
N3 C8 N4 117.3(4) . . ?
N3 C8 C7 122.8(4) . . ?
N4 C8 C7 119.9(4) . . ?
C10 C9 N4 128.5(4) . . ?
C10 C9 H9A 115.8 . . ?
N4 C9 H9A 115.8 . . ?
C9 C10 N5 129.7(4) . . ?
C9 C10 H10A 115.1 . . ?
N5 C10 H10A 115.1 . . ?
O1 C11 N5 125.8(4) . . ?
O1 C11 H11A 117.1 . . ?
N5 C11 H11A 117.1 . . ?
N5 C12 C13 111.7(3) . . ?
N5 C12 H12A 109.3 . . ?
C13 C12 H12A 109.3 . . ?
N5 C12 H12B 109.3 . . ?
C13 C12 H12B 109.3 . . ?
H12A C12 H12B 107.9 . . ?
C14 C13 C18 118.1(4) . . ?
C14 C13 C12 120.6(4) . . ?
C18 C13 C12 121.3(4) . . ?
C15 C14 C13 121.1(4) . . ?
C15 C14 H14A 119.4 . . ?
C13 C14 H14A 119.4 . . ?
C14 C15 C16 120.0(4) . . ?
C14 C15 H15A 120.0 . . ?
C16 C15 H15A 120.0 . . ?
C17 C16 C15 119.7(4) . . ?
C17 C16 C19 120.9(4) . . ?
C15 C16 C19 119.4(4) . . ?
C16 C17 C18 119.8(4) . . ?
C16 C17 H17A 120.1 . . ?
C18 C17 H17A 120.1 . . ?
C17 C18 C13 121.3(4) . . ?
C17 C18 H18A 119.4 . . ?
C13 C18 H18A 119.4 . . ?
N6 C19 C16 110.4(3) . . ?
N6 C19 H19A 109.6 . . ?
C16 C19 H19A 109.6 . . ?
N6 C19 H19B 109.6 . . ?
C16 C19 H19B 109.6 . . ?
H19A C19 H19B 108.1 . . ?
N7 C20 N6 108.2(4) . . ?
N7 C20 H20A 125.9 . . ?
N6 C20 H20A 125.9 . . ?
C22 C21 N6 107.8(4) . . ?
C22 C21 H21A 126.1 . . ?
N6 C21 H21A 126.1 . . ?
C21 C22 N7 107.2(4) . . ?
C21 C22 H22A 126.4 . . ?
N7 C22 H22A 126.4 . . ?
N8 C23 C24 126.4(4) . . ?
N8 C23 N7 113.7(4) . . ?
C24 C23 N7 119.9(4) . . ?
C23 C24 C25 116.0(4) . . ?
C23 C24 H24A 122.0 . . ?
C25 C24 H24A 122.0 . . ?
C26 C25 C24 120.2(4) . . ?
C26 C25 H25A 119.9 . . ?
C24 C25 H25A 119.9 . . ?
C25 C26 C27 118.9(4) . . ?
C25 C26 H26A 120.5 . . ?
C27 C26 H26A 120.5 . . ?
N8 C27 N9 118.0(4) . . ?
N8 C27 C26 121.9(4) . . ?
N9 C27 C26 120.0(4) . . ?
C29 C28 N9 126.7(4) . . ?
C29 C28 H28A 116.7 . . ?
N9 C28 H28A 116.7 . . ?
C28 C29 N10 126.2(4) . . ?
C28 C29 H29A 116.9 . . ?
N10 C29 H29A 116.9 . . ?
O2 C30 N10 125.9(4) . . ?
O2 C30 H30A 117.1 . . ?
N10 C30 H30A 117.1 . . ?
N10 C31 C32 113.4(4) . . ?
N10 C31 H31A 108.9 . . ?
C32 C31 H31A 108.9 . . ?
N10 C31 H31B 108.9 . . ?
C32 C31 H31B 108.9 . . ?
H31A C31 H31B 107.7 . . ?
C37 C32 C33 118.7(4) . . ?
C37 C32 C31 121.1(4) . . ?
C33 C32 C31 120.0(4) . . ?
C34 C33 C32 120.8(4) . . ?
C34 C33 H33A 119.6 . . ?
C32 C33 H33A 119.6 . . ?
C35 C34 C33 121.0(4) . . ?
C35 C34 H34A 119.5 . . ?
C33 C34 H34A 119.5 . . ?
C34 C35 C36 118.6(4) . . ?
C34 C35 C38 119.4(4) . . ?
C36 C35 C38 122.0(4) . . ?
C37 C36 C35 120.4(4) . . ?
C37 C36 H36A 119.8 . . ?
C35 C36 H36A 119.8 . . ?
C32 C37 C36 120.5(4) . . ?
C32 C37 H37A 119.7 . . ?
C36 C37 H37A 119.7 . . ?
N1 C38 C35 113.6(3) . . ?
N1 C38 H38A 108.8 . . ?
C35 C38 H38A 108.8 . . ?
N1 C38 H38B 108.8 . . ?
C35 C38 H38B 108.8 . . ?
H38A C38 H38B 107.7 . . ?
C40 C39 H39A 109.5 . . ?
C40 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C40 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
N11 C40 C39 179.8(9) . . ?

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
C2 N1 C1 N2 -0.3(5) . . . . ?
C38 N1 C1 N2 -179.3(4) . . . . ?
C3 N2 C1 N1 0.4(4) . . . . ?
C4 N2 C1 N1 -177.3(3) . . . . ?
C1 N1 C2 C3 0.1(5) . . . . ?
C38 N1 C2 C3 179.1(4) . . . . ?
N1 C2 C3 N2 0.2(5) . . . . ?
C1 N2 C3 C2 -0.3(5) . . . . ?
C4 N2 C3 C2 177.2(4) . . . . ?
C8 N3 C4 C5 -0.3(6) . . . . ?
C8 N3 C4 N2 177.9(3) . . . . ?
C1 N2 C4 N3 -5.4(5) . . . . ?
C3 N2 C4 N3 177.4(4) . . . . ?
C1 N2 C4 C5 172.9(4) . . . . ?
C3 N2 C4 C5 -4.3(6) . . . . ?
N3 C4 C5 C6 1.0(6) . . . . ?
N2 C4 C5 C6 -177.1(4) . . . . ?
C4 C5 C6 C7 -1.2(6) . . . . ?
C5 C6 C7 C8 0.9(6) . . . . ?
C4 N3 C8 N4 179.4(3) . . . . ?
C4 N3 C8 C7 -0.1(5) . . . . ?
C9 N4 C8 N3 9.3(6) . . . . ?
C9 N4 C8 C7 -171.2(4) . . . . ?
C6 C7 C8 N3 -0.2(6) . . . . ?
C6 C7 C8 N4 -179.6(4) . . . . ?
C8 N4 C9 C10 179.2(4) . . . . ?
N4 C9 C10 N5 -0.3(8) . . . . ?
C11 N5 C10 C9 -34.5(7) . . . . ?
C12 N5 C10 C9 150.9(4) . . . . ?
C10 N5 C11 O1 3.6(7) . . . . ?
C12 N5 C11 O1 178.0(4) . . . . ?
C11 N5 C12 C13 110.5(4) . . . . ?
C10 N5 C12 C13 -74.6(5) . . . . ?
N5 C12 C13 C14 94.7(4) . . . . ?
N5 C12 C13 C18 -83.8(4) . . . . ?
C18 C13 C14 C15 1.6(6) . . . . ?
C12 C13 C14 C15 -177.0(3) . . . . ?
C13 C14 C15 C16 0.1(6) . . . . ?
C14 C15 C16 C17 -1.8(6) . . . . ?
C14 C15 C16 C19 177.1(3) . . . . ?
C15 C16 C17 C18 1.8(6) . . . . ?
C19 C16 C17 C18 -177.1(3) . . . . ?
C16 C17 C18 C13 -0.1(6) . . . . ?
C14 C13 C18 C17 -1.6(6) . . . . ?
C12 C13 C18 C17 177.0(3) . . . . ?
C20 N6 C19 C16 88.7(5) . . . . ?
C21 N6 C19 C16 -85.4(5) . . . . ?
C17 C16 C19 N6 85.4(4) . . . . ?
C15 C16 C19 N6 -93.5(4) . . . . ?
C22 N7 C20 N6 0.3(5) . . . . ?
C23 N7 C20 N6 178.2(4) . . . . ?
C21 N6 C20 N7 0.0(5) . . . . ?
C19 N6 C20 N7 -174.9(4) . . . . ?
C20 N6 C21 C22 -0.2(5) . . . . ?
C19 N6 C21 C22 174.7(4) . . . . ?
N6 C21 C22 N7 0.4(5) . . . . ?
C20 N7 C22 C21 -0.4(5) . . . . ?
C23 N7 C22 C21 -178.3(4) . . . . ?
C27 N8 C23 C24 0.9(6) . . . . ?
C27 N8 C23 N7 -176.8(3) . . . . ?
C20 N7 C23 N8 7.8(6) . . . . ?
C22 N7 C23 N8 -174.6(4) . . . . ?
C20 N7 C23 C24 -170.1(4) . . . . ?
C22 N7 C23 C24 7.5(6) . . . . ?
N8 C23 C24 C25 -1.5(7) . . . . ?
N7 C23 C24 C25 176.1(4) . . . . ?
C23 C24 C25 C26 0.9(7) . . . . ?
C24 C25 C26 C27 0.0(7) . . . . ?
C23 N8 C27 N9 179.8(4) . . . . ?
C23 N8 C27 C26 0.2(6) . . . . ?
C28 N9 C27 N8 -5.1(6) . . . . ?
C28 N9 C27 C26 174.6(4) . . . . ?
C25 C26 C27 N8 -0.6(6) . . . . ?
C25 C26 C27 N9 179.8(4) . . . . ?
C27 N9 C28 C29 -169.9(4) . . . . ?
N9 C28 C29 N10 0.2(8) . . . . ?
C30 N10 C29 C28 -60.9(7) . . . . ?
C31 N10 C29 C28 126.8(5) . . . . ?
C29 N10 C30 O2 7.3(7) . . . . ?
C31 N10 C30 O2 179.3(5) . . . . ?
C30 N10 C31 C32 112.0(5) . . . . ?
C29 N10 C31 C32 -75.5(5) . . . . ?
N10 C31 C32 C37 -69.5(6) . . . . ?
N10 C31 C32 C33 115.4(5) . . . . ?
C37 C32 C33 C34 -1.2(7) . . . . ?
C31 C32 C33 C34 174.0(4) . . . . ?
C32 C33 C34 C35 0.4(7) . . . . ?
C33 C34 C35 C36 1.0(6) . . . . ?
C33 C34 C35 C38 -176.6(4) . . . . ?
C34 C35 C36 C37 -1.7(6) . . . . ?
C38 C35 C36 C37 175.8(4) . . . . ?
C33 C32 C37 C36 0.5(7) . . . . ?
C31 C32 C37 C36 -174.7(4) . . . . ?
C35 C36 C37 C32 1.0(7) . . . . ?
C1 N1 C38 C35 83.7(5) . . . . ?
C2 N1 C38 C35 -95.2(5) . . . . ?
C34 C35 C38 N1 -116.6(4) . . . . ?
C36 C35 C38 N1 65.9(5) . . . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.657
_refine_diff_density_min         -0.400
_refine_diff_density_rms         0.067
