# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# 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_150211f
_database_code_depnum_ccdc_archive 'CCDC 1051859'
_audit_update_record             
;
2015-03-03 deposited with the CCDC.
2016-05-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C37 H42 N3 O3 P'
_chemical_formula_weight         607.71

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

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   P2(1)2(1)2(1)

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

_cell_length_a                   14.6046(11)
_cell_length_b                   18.9580(15)
_cell_length_c                   23.9068(19)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     6619.2(9)
_cell_formula_units_Z            8
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    2474
_cell_measurement_theta_min      2.461
_cell_measurement_theta_max      26.58

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.07
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.220
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2592
_exptl_absorpt_coefficient_mu    0.123
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9734
_exptl_absorpt_correction_T_max  0.9914
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            26505
_diffrn_reflns_av_R_equivalents  0.1328
_diffrn_reflns_av_sigmaI/netI    0.2142
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         2.20
_diffrn_reflns_theta_max         25.02
_reflns_number_total             11519
_reflns_number_gt                4058
_reflns_threshold_expression     >2sigma(I)

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

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.08(12)
_refine_ls_number_reflns         11519
_refine_ls_number_parameters     812
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2009
_refine_ls_R_factor_gt           0.0649
_refine_ls_wR_factor_ref         0.1088
_refine_ls_wR_factor_gt          0.0907
_refine_ls_goodness_of_fit_ref   0.895
_refine_ls_restrained_S_all      0.895
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.6808(3) 0.3638(2) 0.28736(19) 0.0554(13) Uani 1 1 d . . .
N2 N 0.6389(3) 0.2732(3) 0.35248(17) 0.0494(13) Uani 1 1 d . . .
N3 N 0.6214(3) 0.2392(2) 0.24608(16) 0.0593(15) Uani 1 1 d . . .
H3 H 0.6469 0.2134 0.2209 0.071 Uiso 1 1 calc R . .
N4 N 0.1927(3) 0.5112(3) 0.3290(2) 0.0581(14) Uani 1 1 d . A .
N5 N 0.1603(3) 0.6036(3) 0.39343(18) 0.0592(14) Uani 1 1 d . . .
N6 N 0.1479(3) 0.6305(3) 0.28142(17) 0.0686(16) Uani 1 1 d . . .
H6 H 0.1718 0.6657 0.2640 0.082 Uiso 1 1 calc R . .
O1 O 0.7779(2) 0.24771(18) 0.28438(14) 0.0567(11) Uani 1 1 d . . .
O2 O 0.3431(4) 0.1323(3) 0.3058(2) 0.1051(18) Uani 1 1 d . . .
O3 O 0.3639(3) 0.2488(3) 0.3112(2) 0.0922(18) Uani 1 1 d . . .
O4 O 0.2975(2) 0.6278(2) 0.32814(14) 0.0671(11) Uani 1 1 d . . .
O5 O 0.0196(4) 0.5012(3) 0.1354(3) 0.115(2) Uani 1 1 d . . .
O6 O -0.0417(4) 0.4913(3) 0.2184(2) 0.133(2) Uani 1 1 d . . .
P1 P 0.68582(11) 0.27789(9) 0.29040(6) 0.0540(5) Uani 1 1 d . . .
P2 P 0.20528(12) 0.59760(10) 0.33216(7) 0.0607(5) Uani 1 1 d . . .
C1 C 0.6403(4) 0.3403(3) 0.3807(2) 0.0518(17) Uani 1 1 d . . .
H1 H 0.7003 0.3447 0.3987 0.062 Uiso 1 1 calc R . .
C2 C 0.6357(4) 0.3959(3) 0.3351(2) 0.0576(17) Uani 1 1 d . . .
H2 H 0.5711 0.4024 0.3253 0.069 Uiso 1 1 calc R . .
C3 C 0.6923(5) 0.4067(4) 0.2368(2) 0.077(2) Uani 1 1 d . . .
H3A H 0.7202 0.4503 0.2507 0.092 Uiso 1 1 calc R . .
C4 C 0.6039(5) 0.4307(3) 0.2121(3) 0.089(2) Uani 1 1 d . . .
H4A H 0.6154 0.4678 0.1857 0.133 Uiso 1 1 calc R . .
H4B H 0.5647 0.4480 0.2413 0.133 Uiso 1 1 calc R . .
H4C H 0.5748 0.3919 0.1935 0.133 Uiso 1 1 calc R . .
C5 C 0.7595(5) 0.3793(4) 0.1988(3) 0.125(3) Uani 1 1 d . . .
H5A H 0.8177 0.3766 0.2174 0.187 Uiso 1 1 calc R . .
H5B H 0.7644 0.4099 0.1670 0.187 Uiso 1 1 calc R . .
H5C H 0.7415 0.3331 0.1868 0.187 Uiso 1 1 calc R . .
C6 C 0.6499(4) 0.2077(3) 0.3840(2) 0.0565(17) Uani 1 1 d . . .
H6A H 0.6639 0.1710 0.3565 0.068 Uiso 1 1 calc R . .
C7 C 0.5650(4) 0.1835(3) 0.4145(2) 0.080(2) Uani 1 1 d . . .
H7A H 0.5512 0.2161 0.4440 0.120 Uiso 1 1 calc R . .
H7B H 0.5754 0.1375 0.4300 0.120 Uiso 1 1 calc R . .
H7C H 0.5146 0.1816 0.3888 0.120 Uiso 1 1 calc R . .
C8 C 0.7309(4) 0.2108(3) 0.4231(2) 0.079(2) Uani 1 1 d . . .
H8A H 0.7848 0.2237 0.4024 0.119 Uiso 1 1 calc R . .
H8B H 0.7399 0.1654 0.4400 0.119 Uiso 1 1 calc R . .
H8C H 0.7197 0.2453 0.4517 0.119 Uiso 1 1 calc R . .
C9 C 0.5704(5) 0.3517(3) 0.4244(3) 0.0541(17) Uani 1 1 d . . .
C10 C 0.5928(5) 0.3694(3) 0.4778(3) 0.069(2) Uani 1 1 d . . .
H10 H 0.6543 0.3732 0.4875 0.083 Uiso 1 1 calc R . .
C11 C 0.5277(7) 0.3816(4) 0.5177(3) 0.089(2) Uani 1 1 d . . .
H11 H 0.5453 0.3939 0.5538 0.106 Uiso 1 1 calc R . .
C12 C 0.4372(6) 0.3759(4) 0.5048(3) 0.090(3) Uani 1 1 d . . .
H12 H 0.3926 0.3840 0.5317 0.108 Uiso 1 1 calc R . .
C13 C 0.4134(5) 0.3581(4) 0.4514(3) 0.085(2) Uani 1 1 d . . .
H13 H 0.3519 0.3552 0.4417 0.102 Uiso 1 1 calc R . .
C14 C 0.4782(5) 0.3446(3) 0.4125(3) 0.0662(19) Uani 1 1 d . . .
H14 H 0.4604 0.3303 0.3769 0.079 Uiso 1 1 calc R . .
C15 C 0.6718(6) 0.4650(4) 0.3531(3) 0.064(2) Uani 1 1 d . . .
C16 C 0.7631(6) 0.4718(4) 0.3614(3) 0.080(2) Uani 1 1 d . . .
H16 H 0.8027 0.4350 0.3528 0.096 Uiso 1 1 calc R . .
C17 C 0.7967(6) 0.5346(5) 0.3830(3) 0.102(3) Uani 1 1 d . . .
H17 H 0.8592 0.5399 0.3891 0.122 Uiso 1 1 calc R . .
C18 C 0.7404(9) 0.5865(5) 0.3948(3) 0.114(3) Uani 1 1 d . . .
H18 H 0.7636 0.6278 0.4104 0.137 Uiso 1 1 calc R . .
C19 C 0.6484(8) 0.5813(5) 0.3847(4) 0.110(3) Uani 1 1 d . . .
H19 H 0.6092 0.6191 0.3911 0.132 Uiso 1 1 calc R . .
C20 C 0.6160(6) 0.5175(5) 0.3645(3) 0.093(3) Uani 1 1 d . . .
H20 H 0.5534 0.5117 0.3589 0.111 Uiso 1 1 calc R . .
C21 C 0.3872(6) 0.1916(5) 0.2967(3) 0.078(2) Uani 1 1 d . . .
C22 C 0.4770(5) 0.1793(4) 0.2670(3) 0.0664(19) Uani 1 1 d . . .
C23 C 0.5211(4) 0.2452(3) 0.2458(2) 0.0581(18) Uani 1 1 d . . .
H23 H 0.5047 0.2832 0.2717 0.070 Uiso 1 1 calc R . .
C24 C 0.4837(5) 0.2647(4) 0.1897(3) 0.0611(18) Uani 1 1 d . . .
C25 C 0.4021(5) 0.3022(4) 0.1864(3) 0.074(2) Uani 1 1 d . . .
H25 H 0.3715 0.3146 0.2191 0.089 Uiso 1 1 calc R . .
C26 C 0.3673(5) 0.3207(4) 0.1372(4) 0.087(2) Uani 1 1 d . . .
H26 H 0.3155 0.3493 0.1366 0.104 Uiso 1 1 calc R . .
C27 C 0.4029(6) 0.3002(4) 0.0894(3) 0.093(3) Uani 1 1 d . . .
H27 H 0.3730 0.3096 0.0558 0.111 Uiso 1 1 calc R . .
C28 C 0.4844(6) 0.2651(4) 0.0897(3) 0.098(3) Uani 1 1 d . . .
H28 H 0.5138 0.2532 0.0565 0.117 Uiso 1 1 calc R . .
C29 C 0.5218(5) 0.2476(3) 0.1408(3) 0.080(2) Uani 1 1 d . . .
H29 H 0.5766 0.2226 0.1413 0.096 Uiso 1 1 calc R . .
C30 C 0.5079(6) 0.1170(4) 0.2600(3) 0.102(3) Uani 1 1 d . . .
H30A H 0.5620 0.1100 0.2403 0.122 Uiso 1 1 calc R . .
H30B H 0.4762 0.0786 0.2746 0.122 Uiso 1 1 calc R . .
C31 C 0.2613(5) 0.1383(4) 0.3404(3) 0.108(3) Uani 1 1 d . . .
H31A H 0.2144 0.1061 0.3271 0.129 Uiso 1 1 calc R . .
H31B H 0.2372 0.1859 0.3386 0.129 Uiso 1 1 calc R . .
C32 C 0.2865(5) 0.1208(7) 0.3985(4) 0.091(3) Uani 1 1 d . . .
C33 C 0.3217(6) 0.1724(5) 0.4313(5) 0.107(3) Uani 1 1 d . . .
H33 H 0.3267 0.2182 0.4177 0.128 Uiso 1 1 calc R . .
C34 C 0.3494(6) 0.1571(7) 0.4838(5) 0.117(3) Uani 1 1 d . . .
H34 H 0.3719 0.1929 0.5065 0.140 Uiso 1 1 calc R . .
C35 C 0.3449(7) 0.0918(8) 0.5036(4) 0.117(4) Uani 1 1 d . . .
H35 H 0.3684 0.0821 0.5389 0.141 Uiso 1 1 calc R . .
C36 C 0.3080(7) 0.0405(6) 0.4742(6) 0.126(4) Uani 1 1 d . . .
H36 H 0.3014 -0.0044 0.4894 0.151 Uiso 1 1 calc R . .
C37 C 0.2792(6) 0.0545(7) 0.4203(5) 0.115(3) Uani 1 1 d . . .
H37 H 0.2547 0.0185 0.3986 0.138 Uiso 1 1 calc R . .
C38 C 0.1198(5) 0.5388(3) 0.4144(2) 0.0585(18) Uani 1 1 d . . .
H38 H 0.0552 0.5379 0.4034 0.070 Uiso 1 1 calc R . .
C39 C 0.1690(4) 0.4813(3) 0.3831(2) 0.0593(18) Uani 1 1 d . . .
H39 H 0.2260 0.4707 0.4031 0.071 Uiso 1 1 calc R . .
C40 C 0.2525(6) 0.4697(5) 0.2935(3) 0.089(2) Uani 1 1 d . . .
H40 H 0.2695 0.5081 0.2681 0.107 Uiso 0.48(3) 1 calc PR A 1
H40' H 0.2260 0.4225 0.2980 0.107 Uiso 0.52(3) 1 d PR A 2
C41 C 0.3462(5) 0.4582(4) 0.3172(3) 0.105(3) Uani 1 1 d . A .
H41A H 0.3796 0.4262 0.2936 0.158 Uiso 1 1 calc R . .
H41B H 0.3412 0.4385 0.3541 0.158 Uiso 1 1 calc R . .
H41C H 0.3781 0.5024 0.3191 0.158 Uiso 1 1 calc R . .
C42 C 0.2106(15) 0.4290(14) 0.2547(11) 0.081(9) Uani 0.48(3) 1 d P A 1
H42A H 0.1568 0.4526 0.2413 0.122 Uiso 0.48(3) 1 calc PR A 1
H42B H 0.1937 0.3847 0.2712 0.122 Uiso 0.48(3) 1 calc PR A 1
H42C H 0.2517 0.4209 0.2240 0.122 Uiso 0.48(3) 1 calc PR A 1
C42' C 0.2502(14) 0.4779(17) 0.2369(7) 0.086(9) Uani 0.52(3) 1 d P A 2
H42D H 0.2990 0.4513 0.2202 0.129 Uiso 0.52(3) 1 calc PR A 2
H42E H 0.2575 0.5269 0.2278 0.129 Uiso 0.52(3) 1 calc PR A 2
H42F H 0.1926 0.4614 0.2228 0.129 Uiso 0.52(3) 1 calc PR A 2
C43 C 0.1291(5) 0.6690(4) 0.4199(3) 0.074(2) Uani 1 1 d . . .
H43 H 0.1471 0.6648 0.4592 0.089 Uiso 1 1 calc R . .
C44 C 0.1752(5) 0.7328(3) 0.3994(3) 0.107(3) Uani 1 1 d . . .
H44A H 0.2402 0.7253 0.3992 0.160 Uiso 1 1 calc R . .
H44B H 0.1608 0.7717 0.4236 0.160 Uiso 1 1 calc R . .
H44C H 0.1547 0.7430 0.3622 0.160 Uiso 1 1 calc R . .
C45 C 0.0252(5) 0.6772(3) 0.4206(2) 0.088(2) Uani 1 1 d . . .
H45A H 0.0038 0.6871 0.3834 0.132 Uiso 1 1 calc R . .
H45B H 0.0087 0.7153 0.4450 0.132 Uiso 1 1 calc R . .
H45C H -0.0023 0.6343 0.4338 0.132 Uiso 1 1 calc R . .
C46 C 0.1249(6) 0.5305(3) 0.4759(3) 0.065(2) Uani 1 1 d . . .
C47 C 0.0498(6) 0.5178(3) 0.5067(3) 0.079(2) Uani 1 1 d . . .
H47 H -0.0069 0.5164 0.4889 0.095 Uiso 1 1 calc R . .
C48 C 0.0536(7) 0.5068(4) 0.5633(4) 0.096(3) Uani 1 1 d . . .
H48 H 0.0002 0.5002 0.5839 0.116 Uiso 1 1 calc R . .
C49 C 0.1348(9) 0.5059(4) 0.5884(4) 0.104(3) Uani 1 1 d . . .
H49 H 0.1373 0.4978 0.6267 0.124 Uiso 1 1 calc R . .
C50 C 0.2130(7) 0.5161(4) 0.5606(4) 0.097(3) Uani 1 1 d . . .
H50 H 0.2693 0.5151 0.5788 0.117 Uiso 1 1 calc R . .
C51 C 0.2066(6) 0.5283(3) 0.5029(3) 0.081(2) Uani 1 1 d . . .
H51 H 0.2601 0.5352 0.4824 0.097 Uiso 1 1 calc R . .
C52 C 0.1122(5) 0.4148(4) 0.3811(3) 0.0622(18) Uani 1 1 d . . .
C53 C 0.0331(6) 0.4114(4) 0.3491(3) 0.075(2) Uani 1 1 d . . .
H53 H 0.0163 0.4488 0.3262 0.089 Uiso 1 1 calc R . .
C54 C -0.0199(5) 0.3517(5) 0.3518(3) 0.083(2) Uani 1 1 d . . .
H54 H -0.0727 0.3485 0.3302 0.099 Uiso 1 1 calc R . .
C55 C 0.0032(6) 0.2983(4) 0.3850(4) 0.094(3) Uani 1 1 d . . .
H55 H -0.0344 0.2588 0.3869 0.113 Uiso 1 1 calc R . .
C56 C 0.0804(7) 0.3006(4) 0.4158(3) 0.099(3) Uani 1 1 d . . .
H56 H 0.0970 0.2622 0.4378 0.118 Uiso 1 1 calc R . .
C57 C 0.1332(5) 0.3585(5) 0.4147(3) 0.086(2) Uani 1 1 d . . .
H57 H 0.1850 0.3605 0.4372 0.103 Uiso 1 1 calc R . .
C58 C 0.0097(6) 0.5206(5) 0.1877(4) 0.091(3) Uani 1 1 d . . .
C59 C 0.0663(5) 0.5810(4) 0.2027(3) 0.072(2) Uani 1 1 d . . .
C60 C 0.0586(5) 0.6059(4) 0.2622(3) 0.069(2) Uani 1 1 d . . .
H60 H 0.0417 0.5651 0.2851 0.083 Uiso 1 1 calc R . .
C61 C -0.0156(5) 0.6589(5) 0.2675(3) 0.073(2) Uani 1 1 d . . .
C62 C 0.0011(5) 0.7286(5) 0.2592(3) 0.089(3) Uani 1 1 d . . .
H62 H 0.0597 0.7436 0.2496 0.107 Uiso 1 1 calc R . .
C63 C -0.0692(7) 0.7777(5) 0.2648(3) 0.109(3) Uani 1 1 d . . .
H63 H -0.0567 0.8255 0.2602 0.131 Uiso 1 1 calc R . .
C64 C -0.1539(7) 0.7570(6) 0.2767(4) 0.110(3) Uani 1 1 d . . .
H64 H -0.2012 0.7898 0.2785 0.132 Uiso 1 1 calc R . .
C65 C -0.1708(6) 0.6885(6) 0.2859(3) 0.106(3) Uani 1 1 d . . .
H65 H -0.2294 0.6744 0.2961 0.127 Uiso 1 1 calc R . .
C66 C -0.1025(6) 0.6387(5) 0.2806(3) 0.089(2) Uani 1 1 d . . .
H66 H -0.1158 0.5912 0.2859 0.106 Uiso 1 1 calc R . .
C67 C 0.1189(5) 0.6077(4) 0.1657(3) 0.103(3) Uani 1 1 d . . .
H67A H 0.1208 0.5886 0.1299 0.123 Uiso 1 1 calc R . .
H67B H 0.1555 0.6463 0.1746 0.123 Uiso 1 1 calc R . .
C68 C -0.0271(7) 0.4389(5) 0.1163(4) 0.138(4) Uani 1 1 d . . .
H68A H -0.0358 0.4069 0.1475 0.165 Uiso 1 1 calc R . .
H68B H -0.0870 0.4517 0.1020 0.165 Uiso 1 1 calc R . .
C69 C 0.0242(11) 0.4043(9) 0.0733(9) 0.119(4) Uani 1 1 d . . .
C70 C 0.0913(15) 0.3534(11) 0.0827(7) 0.145(5) Uani 1 1 d . . .
H70 H 0.1045 0.3382 0.1188 0.174 Uiso 1 1 calc R . .
C71 C 0.1372(10) 0.3262(8) 0.0377(12) 0.149(5) Uani 1 1 d . . .
H71 H 0.1797 0.2904 0.0438 0.179 Uiso 1 1 calc R . .
C72 C 0.1238(13) 0.3484(11) -0.0131(10) 0.152(6) Uani 1 1 d . . .
H72 H 0.1577 0.3298 -0.0425 0.183 Uiso 1 1 calc R . .
C73 C 0.0621(16) 0.3974(11) -0.0227(8) 0.157(5) Uani 1 1 d . . .
H73 H 0.0513 0.4123 -0.0591 0.188 Uiso 1 1 calc R . .
C74 C 0.0144(9) 0.4261(6) 0.0198(11) 0.137(4) Uani 1 1 d . . .
H74 H -0.0269 0.4621 0.0121 0.165 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 C2 1.452(6) . ?
N1 C3 1.466(6) . ?
N1 P1 1.633(5) . ?
N2 C1 1.440(6) . ?
N2 C6 1.461(6) . ?
N2 P1 1.637(4) . ?
N3 C23 1.470(7) . ?
N3 P1 1.595(4) . ?
N3 H3 0.8600 . ?
N4 C40 1.450(7) . ?
N4 C39 1.455(6) . ?
N4 P2 1.650(5) . ?
N5 C38 1.452(7) . ?
N5 C43 1.462(7) . ?
N5 P2 1.610(5) . ?
N6 C60 1.460(6) . ?
N6 P2 1.600(5) . ?
N6 H6 0.8600 . ?
O1 P1 1.469(3) . ?
O2 C21 1.313(8) . ?
O2 C31 1.459(7) . ?
O3 C21 1.187(8) . ?
O4 P2 1.467(4) . ?
O5 C58 1.312(8) . ?
O5 C68 1.438(8) . ?
O6 C58 1.186(8) . ?
C1 C9 1.478(7) . ?
C1 C2 1.518(7) . ?
C1 H1 0.9800 . ?
C2 C15 1.475(8) . ?
C2 H2 0.9800 . ?
C3 C5 1.434(8) . ?
C3 C4 1.491(8) . ?
C3 H3A 0.9800 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 C8 1.509(7) . ?
C6 C7 1.510(7) . ?
C6 H6A 0.9800 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 C10 1.360(7) . ?
C9 C14 1.383(8) . ?
C10 C11 1.366(8) . ?
C10 H10 0.9300 . ?
C11 C12 1.362(9) . ?
C11 H11 0.9300 . ?
C12 C13 1.365(8) . ?
C12 H12 0.9300 . ?
C13 C14 1.351(8) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C15 C20 1.315(8) . ?
C15 C16 1.355(9) . ?
C16 C17 1.386(9) . ?
C16 H16 0.9300 . ?
C17 C18 1.313(10) . ?
C17 H17 0.9300 . ?
C18 C19 1.369(11) . ?
C18 H18 0.9300 . ?
C19 C20 1.386(9) . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
C21 C22 1.510(10) . ?
C22 C30 1.275(8) . ?
C22 C23 1.494(8) . ?
C23 C24 1.494(7) . ?
C23 H23 0.9800 . ?
C24 C29 1.334(7) . ?
C24 C25 1.391(8) . ?
C25 C26 1.328(7) . ?
C25 H25 0.9300 . ?
C26 C27 1.316(8) . ?
C26 H26 0.9300 . ?
C27 C28 1.364(9) . ?
C27 H27 0.9300 . ?
C28 C29 1.380(8) . ?
C28 H28 0.9300 . ?
C29 H29 0.9300 . ?
C30 H30A 0.9300 . ?
C30 H30B 0.9300 . ?
C31 C32 1.473(9) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C32 C33 1.357(10) . ?
C32 C37 1.363(10) . ?
C33 C34 1.351(10) . ?
C33 H33 0.9300 . ?
C34 C35 1.326(11) . ?
C34 H34 0.9300 . ?
C35 C36 1.316(11) . ?
C35 H35 0.9300 . ?
C36 C37 1.381(10) . ?
C36 H36 0.9300 . ?
C37 H37 0.9300 . ?
C38 C46 1.480(7) . ?
C38 C39 1.505(7) . ?
C38 H38 0.9800 . ?
C39 C52 1.510(8) . ?
C39 H39 0.9800 . ?
C40 C42 1.353(18) . ?
C40 C42' 1.364(17) . ?
C40 C41 1.497(9) . ?
C40 H40 0.9800 . ?
C40 H40' 0.9800 . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C42 H40' 1.0677 . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C42' H42D 0.9600 . ?
C42' H42E 0.9600 . ?
C42' H42F 0.9600 . ?
C43 C44 1.467(8) . ?
C43 C45 1.526(8) . ?
C43 H43 0.9800 . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C46 C47 1.343(9) . ?
C46 C51 1.357(9) . ?
C47 C48 1.372(8) . ?
C47 H47 0.9300 . ?
C48 C49 1.329(10) . ?
C48 H48 0.9300 . ?
C49 C50 1.334(11) . ?
C49 H49 0.9300 . ?
C50 C51 1.403(8) . ?
C50 H50 0.9300 . ?
C51 H51 0.9300 . ?
C52 C57 1.371(8) . ?
C52 C53 1.387(8) . ?
C53 C54 1.373(8) . ?
C53 H53 0.9300 . ?
C54 C55 1.329(8) . ?
C54 H54 0.9300 . ?
C55 C56 1.348(10) . ?
C55 H55 0.9300 . ?
C56 C57 1.341(9) . ?
C56 H56 0.9300 . ?
C57 H57 0.9300 . ?
C58 C59 1.457(10) . ?
C59 C67 1.275(7) . ?
C59 C60 1.503(8) . ?
C60 C61 1.484(9) . ?
C60 H60 0.9800 . ?
C61 C62 1.359(9) . ?
C61 C66 1.361(9) . ?
C62 C63 1.393(10) . ?
C62 H62 0.9300 . ?
C63 C64 1.329(10) . ?
C63 H63 0.9300 . ?
C64 C65 1.339(10) . ?
C64 H64 0.9300 . ?
C65 C66 1.380(10) . ?
C65 H65 0.9300 . ?
C66 H66 0.9300 . ?
C67 H67A 0.9300 . ?
C67 H67B 0.9300 . ?
C68 C69 1.431(13) . ?
C68 H68A 0.9700 . ?
C68 H68B 0.9700 . ?
C69 C74 1.351(13) . ?
C69 C70 1.393(14) . ?
C70 C71 1.368(13) . ?
C70 H70 0.9300 . ?
C71 C72 1.301(14) . ?
C71 H71 0.9300 . ?
C72 C73 1.313(14) . ?
C72 H72 0.9300 . ?
C73 C74 1.347(14) . ?
C73 H73 0.9300 . ?
C74 H74 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
C2 N1 C3 117.9(4) . . ?
C2 N1 P1 113.8(4) . . ?
C3 N1 P1 125.8(4) . . ?
C1 N2 C6 120.5(4) . . ?
C1 N2 P1 111.7(4) . . ?
C6 N2 P1 117.9(4) . . ?
C23 N3 P1 123.8(4) . . ?
C23 N3 H3 118.1 . . ?
P1 N3 H3 118.1 . . ?
C40 N4 C39 116.8(5) . . ?
C40 N4 P2 119.9(5) . . ?
C39 N4 P2 111.9(4) . . ?
C38 N5 C43 116.1(5) . . ?
C38 N5 P2 114.9(4) . . ?
C43 N5 P2 125.5(4) . . ?
C60 N6 P2 125.6(4) . . ?
C60 N6 H6 117.2 . . ?
P2 N6 H6 117.2 . . ?
C21 O2 C31 115.5(7) . . ?
C58 O5 C68 118.7(7) . . ?
O1 P1 N3 107.2(2) . . ?
O1 P1 N1 115.2(2) . . ?
N3 P1 N1 113.7(3) . . ?
O1 P1 N2 116.8(2) . . ?
N3 P1 N2 109.3(2) . . ?
N1 P1 N2 94.4(3) . . ?
O4 P2 N6 106.2(2) . . ?
O4 P2 N5 114.0(3) . . ?
N6 P2 N5 116.6(3) . . ?
O4 P2 N4 119.1(3) . . ?
N6 P2 N4 107.1(3) . . ?
N5 P2 N4 93.8(3) . . ?
N2 C1 C9 116.8(5) . . ?
N2 C1 C2 106.1(5) . . ?
C9 C1 C2 112.0(5) . . ?
N2 C1 H1 107.1 . . ?
C9 C1 H1 107.1 . . ?
C2 C1 H1 107.1 . . ?
N1 C2 C15 116.0(5) . . ?
N1 C2 C1 104.6(5) . . ?
C15 C2 C1 113.2(5) . . ?
N1 C2 H2 107.5 . . ?
C15 C2 H2 107.5 . . ?
C1 C2 H2 107.5 . . ?
C5 C3 N1 113.6(6) . . ?
C5 C3 C4 116.9(6) . . ?
N1 C3 C4 113.4(6) . . ?
C5 C3 H3A 103.6 . . ?
N1 C3 H3A 103.6 . . ?
C4 C3 H3A 103.6 . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C3 C5 H5A 109.5 . . ?
C3 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C3 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N2 C6 C8 111.9(5) . . ?
N2 C6 C7 114.6(5) . . ?
C8 C6 C7 110.9(5) . . ?
N2 C6 H6A 106.3 . . ?
C8 C6 H6A 106.3 . . ?
C7 C6 H6A 106.3 . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C6 C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C6 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C10 C9 C14 116.9(6) . . ?
C10 C9 C1 122.3(7) . . ?
C14 C9 C1 120.8(6) . . ?
C9 C10 C11 122.0(7) . . ?
C9 C10 H10 119.0 . . ?
C11 C10 H10 119.0 . . ?
C12 C11 C10 120.2(7) . . ?
C12 C11 H11 119.9 . . ?
C10 C11 H11 119.9 . . ?
C11 C12 C13 118.6(7) . . ?
C11 C12 H12 120.7 . . ?
C13 C12 H12 120.7 . . ?
C14 C13 C12 120.8(7) . . ?
C14 C13 H13 119.6 . . ?
C12 C13 H13 119.6 . . ?
C13 C14 C9 121.4(7) . . ?
C13 C14 H14 119.3 . . ?
C9 C14 H14 119.3 . . ?
C20 C15 C16 120.5(8) . . ?
C20 C15 C2 120.7(8) . . ?
C16 C15 C2 118.6(7) . . ?
C15 C16 C17 119.0(8) . . ?
C15 C16 H16 120.5 . . ?
C17 C16 H16 120.5 . . ?
C18 C17 C16 120.2(9) . . ?
C18 C17 H17 119.9 . . ?
C16 C17 H17 119.9 . . ?
C17 C18 C19 121.4(10) . . ?
C17 C18 H18 119.3 . . ?
C19 C18 H18 119.3 . . ?
C18 C19 C20 117.4(9) . . ?
C18 C19 H19 121.3 . . ?
C20 C19 H19 121.3 . . ?
C15 C20 C19 121.4(8) . . ?
C15 C20 H20 119.3 . . ?
C19 C20 H20 119.3 . . ?
O3 C21 O2 126.3(9) . . ?
O3 C21 C22 121.8(9) . . ?
O2 C21 C22 111.8(8) . . ?
C30 C22 C23 125.3(7) . . ?
C30 C22 C21 120.8(8) . . ?
C23 C22 C21 113.9(7) . . ?
N3 C23 C22 111.3(5) . . ?
N3 C23 C24 112.8(5) . . ?
C22 C23 C24 110.7(6) . . ?
N3 C23 H23 107.2 . . ?
C22 C23 H23 107.2 . . ?
C24 C23 H23 107.2 . . ?
C29 C24 C25 115.6(6) . . ?
C29 C24 C23 125.0(7) . . ?
C25 C24 C23 119.3(6) . . ?
C26 C25 C24 120.9(6) . . ?
C26 C25 H25 119.5 . . ?
C24 C25 H25 119.5 . . ?
C27 C26 C25 122.7(7) . . ?
C27 C26 H26 118.6 . . ?
C25 C26 H26 118.6 . . ?
C26 C27 C28 119.0(8) . . ?
C26 C27 H27 120.5 . . ?
C28 C27 H27 120.5 . . ?
C27 C28 C29 117.9(7) . . ?
C27 C28 H28 121.1 . . ?
C29 C28 H28 121.1 . . ?
C24 C29 C28 123.6(7) . . ?
C24 C29 H29 118.2 . . ?
C28 C29 H29 118.2 . . ?
C22 C30 H30A 120.0 . . ?
C22 C30 H30B 120.0 . . ?
H30A C30 H30B 120.0 . . ?
O2 C31 C32 108.2(6) . . ?
O2 C31 H31A 110.1 . . ?
C32 C31 H31A 110.1 . . ?
O2 C31 H31B 110.1 . . ?
C32 C31 H31B 110.1 . . ?
H31A C31 H31B 108.4 . . ?
C33 C32 C37 118.2(9) . . ?
C33 C32 C31 118.5(12) . . ?
C37 C32 C31 123.3(12) . . ?
C34 C33 C32 119.8(10) . . ?
C34 C33 H33 120.1 . . ?
C32 C33 H33 120.1 . . ?
C35 C34 C33 121.1(11) . . ?
C35 C34 H34 119.4 . . ?
C33 C34 H34 119.4 . . ?
C36 C35 C34 121.3(12) . . ?
C36 C35 H35 119.3 . . ?
C34 C35 H35 119.3 . . ?
C35 C36 C37 118.7(12) . . ?
C35 C36 H36 120.6 . . ?
C37 C36 H36 120.6 . . ?
C32 C37 C36 120.7(10) . . ?
C32 C37 H37 119.6 . . ?
C36 C37 H37 119.6 . . ?
N5 C38 C46 114.4(5) . . ?
N5 C38 C39 104.3(5) . . ?
C46 C38 C39 113.1(6) . . ?
N5 C38 H38 108.3 . . ?
C46 C38 H38 108.3 . . ?
C39 C38 H38 108.3 . . ?
N4 C39 C38 105.8(5) . . ?
N4 C39 C52 115.3(5) . . ?
C38 C39 C52 111.0(5) . . ?
N4 C39 H39 108.1 . . ?
C38 C39 H39 108.1 . . ?
C52 C39 H39 108.1 . . ?
C42 C40 C42' 51.1(7) . . ?
C42 C40 N4 116.0(11) . . ?
C42' C40 N4 120.2(10) . . ?
C42 C40 C41 126.2(10) . . ?
C42' C40 C41 114.5(10) . . ?
N4 C40 C41 114.2(6) . . ?
C42 C40 H40 96.4 . . ?
C42' C40 H40 46.0 . . ?
N4 C40 H40 96.4 . . ?
C41 C40 H40 96.4 . . ?
C42 C40 H40' 51.5 . . ?
C42' C40 H40' 101.8 . . ?
N4 C40 H40' 101.1 . . ?
C41 C40 H40' 100.8 . . ?
H40 C40 H40' 147.7 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 C42 H40' 45.9 . . ?
C40 C42 H42A 109.5 . . ?
H40' C42 H42A 123.3 . . ?
C40 C42 H42B 109.5 . . ?
H40' C42 H42B 63.6 . . ?
C40 C42 H42C 109.5 . . ?
H40' C42 H42C 126.3 . . ?
C40 C42' H42D 109.5 . . ?
C40 C42' H42E 109.5 . . ?
H42D C42' H42E 109.5 . . ?
C40 C42' H42F 109.5 . . ?
H42D C42' H42F 109.5 . . ?
H42E C42' H42F 109.5 . . ?
N5 C43 C44 114.3(6) . . ?
N5 C43 C45 113.6(6) . . ?
C44 C43 C45 112.0(6) . . ?
N5 C43 H43 105.3 . . ?
C44 C43 H43 105.3 . . ?
C45 C43 H43 105.3 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C43 C45 H45A 109.5 . . ?
C43 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C43 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C47 C46 C51 117.0(7) . . ?
C47 C46 C38 121.5(7) . . ?
C51 C46 C38 121.3(7) . . ?
C46 C47 C48 122.3(8) . . ?
C46 C47 H47 118.8 . . ?
C48 C47 H47 118.8 . . ?
C49 C48 C47 118.9(9) . . ?
C49 C48 H48 120.6 . . ?
C47 C48 H48 120.6 . . ?
C48 C49 C50 122.6(9) . . ?
C48 C49 H49 118.7 . . ?
C50 C49 H49 118.7 . . ?
C49 C50 C51 117.2(9) . . ?
C49 C50 H50 121.4 . . ?
C51 C50 H50 121.4 . . ?
C46 C51 C50 122.0(8) . . ?
C46 C51 H51 119.0 . . ?
C50 C51 H51 119.0 . . ?
C57 C52 C53 118.2(7) . . ?
C57 C52 C39 120.6(7) . . ?
C53 C52 C39 121.0(7) . . ?
C54 C53 C52 118.8(7) . . ?
C54 C53 H53 120.6 . . ?
C52 C53 H53 120.6 . . ?
C55 C54 C53 120.9(8) . . ?
C55 C54 H54 119.6 . . ?
C53 C54 H54 119.6 . . ?
C54 C55 C56 120.9(8) . . ?
C54 C55 H55 119.5 . . ?
C56 C55 H55 119.5 . . ?
C57 C56 C55 119.8(8) . . ?
C57 C56 H56 120.1 . . ?
C55 C56 H56 120.1 . . ?
C56 C57 C52 121.4(8) . . ?
C56 C57 H57 119.3 . . ?
C52 C57 H57 119.3 . . ?
O6 C58 O5 121.8(9) . . ?
O6 C58 C59 125.2(9) . . ?
O5 C58 C59 113.0(8) . . ?
C67 C59 C58 119.0(7) . . ?
C67 C59 C60 125.1(7) . . ?
C58 C59 C60 115.8(7) . . ?
N6 C60 C61 114.1(6) . . ?
N6 C60 C59 109.4(5) . . ?
C61 C60 C59 110.4(5) . . ?
N6 C60 H60 107.5 . . ?
C61 C60 H60 107.5 . . ?
C59 C60 H60 107.5 . . ?
C62 C61 C66 118.3(8) . . ?
C62 C61 C60 121.0(8) . . ?
C66 C61 C60 120.7(9) . . ?
C61 C62 C63 120.3(8) . . ?
C61 C62 H62 119.8 . . ?
C63 C62 H62 119.8 . . ?
C64 C63 C62 120.6(9) . . ?
C64 C63 H63 119.7 . . ?
C62 C63 H63 119.7 . . ?
C63 C64 C65 119.6(11) . . ?
C63 C64 H64 120.2 . . ?
C65 C64 H64 120.2 . . ?
C64 C65 C66 121.0(9) . . ?
C64 C65 H65 119.5 . . ?
C66 C65 H65 119.5 . . ?
C61 C66 C65 120.2(8) . . ?
C61 C66 H66 119.9 . . ?
C65 C66 H66 119.9 . . ?
C59 C67 H67A 120.0 . . ?
C59 C67 H67B 120.0 . . ?
H67A C67 H67B 120.0 . . ?
C69 C68 O5 110.8(8) . . ?
C69 C68 H68A 109.5 . . ?
O5 C68 H68A 109.5 . . ?
C69 C68 H68B 109.5 . . ?
O5 C68 H68B 109.5 . . ?
H68A C68 H68B 108.1 . . ?
C74 C69 C70 116.0(14) . . ?
C74 C69 C68 119(2) . . ?
C70 C69 C68 125(2) . . ?
C71 C70 C69 118.7(16) . . ?
C71 C70 H70 120.7 . . ?
C69 C70 H70 120.7 . . ?
C72 C71 C70 122(2) . . ?
C72 C71 H71 118.8 . . ?
C70 C71 H71 118.8 . . ?
C71 C72 C73 120(2) . . ?
C71 C72 H72 120.2 . . ?
C73 C72 H72 120.2 . . ?
C72 C73 C74 120.6(19) . . ?
C72 C73 H73 119.7 . . ?
C74 C73 H73 119.7 . . ?
C73 C74 C69 122.4(16) . . ?
C73 C74 H74 118.8 . . ?
C69 C74 H74 118.8 . . ?

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
C23 N3 P1 O1 168.5(5) . . . . ?
C23 N3 P1 N1 -63.0(5) . . . . ?
C23 N3 P1 N2 41.0(5) . . . . ?
C2 N1 P1 O1 -125.8(4) . . . . ?
C3 N1 P1 O1 72.7(5) . . . . ?
C2 N1 P1 N3 109.9(4) . . . . ?
C3 N1 P1 N3 -51.6(6) . . . . ?
C2 N1 P1 N2 -3.4(4) . . . . ?
C3 N1 P1 N2 -164.9(5) . . . . ?
C1 N2 P1 O1 104.7(4) . . . . ?
C6 N2 P1 O1 -41.3(5) . . . . ?
C1 N2 P1 N3 -133.5(4) . . . . ?
C6 N2 P1 N3 80.5(4) . . . . ?
C1 N2 P1 N1 -16.4(4) . . . . ?
C6 N2 P1 N1 -162.4(4) . . . . ?
C60 N6 P2 O4 167.5(5) . . . . ?
C60 N6 P2 N5 -64.2(6) . . . . ?
C60 N6 P2 N4 39.2(6) . . . . ?
C38 N5 P2 O4 -132.1(4) . . . . ?
C43 N5 P2 O4 70.1(6) . . . . ?
C38 N5 P2 N6 103.6(5) . . . . ?
C43 N5 P2 N6 -54.3(6) . . . . ?
C38 N5 P2 N4 -7.7(5) . . . . ?
C43 N5 P2 N4 -165.5(5) . . . . ?
C40 N4 P2 O4 -34.6(6) . . . . ?
C39 N4 P2 O4 107.8(4) . . . . ?
C40 N4 P2 N6 85.7(5) . . . . ?
C39 N4 P2 N6 -131.9(4) . . . . ?
C40 N4 P2 N5 -154.9(5) . . . . ?
C39 N4 P2 N5 -12.5(5) . . . . ?
C6 N2 C1 C9 -59.3(7) . . . . ?
P1 N2 C1 C9 155.7(4) . . . . ?
C6 N2 C1 C2 175.0(5) . . . . ?
P1 N2 C1 C2 30.0(5) . . . . ?
C3 N1 C2 C15 -51.1(8) . . . . ?
P1 N1 C2 C15 145.8(5) . . . . ?
C3 N1 C2 C1 -176.5(5) . . . . ?
P1 N1 C2 C1 20.4(6) . . . . ?
N2 C1 C2 N1 -30.4(6) . . . . ?
C9 C1 C2 N1 -158.9(5) . . . . ?
N2 C1 C2 C15 -157.5(5) . . . . ?
C9 C1 C2 C15 73.9(7) . . . . ?
C2 N1 C3 C5 162.6(6) . . . . ?
P1 N1 C3 C5 -36.6(8) . . . . ?
C2 N1 C3 C4 -60.8(7) . . . . ?
P1 N1 C3 C4 100.0(6) . . . . ?
C1 N2 C6 C8 -48.9(7) . . . . ?
P1 N2 C6 C8 94.0(5) . . . . ?
C1 N2 C6 C7 78.4(6) . . . . ?
P1 N2 C6 C7 -138.7(4) . . . . ?
N2 C1 C9 C10 123.8(6) . . . . ?
C2 C1 C9 C10 -113.5(6) . . . . ?
N2 C1 C9 C14 -56.0(8) . . . . ?
C2 C1 C9 C14 66.6(8) . . . . ?
C14 C9 C10 C11 -1.9(10) . . . . ?
C1 C9 C10 C11 178.3(6) . . . . ?
C9 C10 C11 C12 0.5(11) . . . . ?
C10 C11 C12 C13 -0.3(12) . . . . ?
C11 C12 C13 C14 1.7(12) . . . . ?
C12 C13 C14 C9 -3.2(11) . . . . ?
C10 C9 C14 C13 3.3(10) . . . . ?
C1 C9 C14 C13 -176.9(6) . . . . ?
N1 C2 C15 C20 134.1(7) . . . . ?
C1 C2 C15 C20 -104.9(7) . . . . ?
N1 C2 C15 C16 -50.6(8) . . . . ?
C1 C2 C15 C16 70.3(8) . . . . ?
C20 C15 C16 C17 0.9(11) . . . . ?
C2 C15 C16 C17 -174.3(6) . . . . ?
C15 C16 C17 C18 -0.3(12) . . . . ?
C16 C17 C18 C19 -2.1(14) . . . . ?
C17 C18 C19 C20 3.7(14) . . . . ?
C16 C15 C20 C19 0.8(12) . . . . ?
C2 C15 C20 C19 175.9(7) . . . . ?
C18 C19 C20 C15 -3.0(13) . . . . ?
C31 O2 C21 O3 -4.5(12) . . . . ?
C31 O2 C21 C22 172.7(6) . . . . ?
O3 C21 C22 C30 168.4(8) . . . . ?
O2 C21 C22 C30 -9.0(10) . . . . ?
O3 C21 C22 C23 -13.9(10) . . . . ?
O2 C21 C22 C23 168.7(6) . . . . ?
P1 N3 C23 C22 -105.8(5) . . . . ?
P1 N3 C23 C24 129.0(5) . . . . ?
C30 C22 C23 N3 -33.6(10) . . . . ?
C21 C22 C23 N3 148.8(5) . . . . ?
C30 C22 C23 C24 92.6(9) . . . . ?
C21 C22 C23 C24 -84.9(7) . . . . ?
N3 C23 C24 C29 30.2(10) . . . . ?
C22 C23 C24 C29 -95.3(8) . . . . ?
N3 C23 C24 C25 -151.2(6) . . . . ?
C22 C23 C24 C25 83.3(7) . . . . ?
C29 C24 C25 C26 -1.6(10) . . . . ?
C23 C24 C25 C26 179.7(7) . . . . ?
C24 C25 C26 C27 5.5(12) . . . . ?
C25 C26 C27 C28 -7.3(13) . . . . ?
C26 C27 C28 C29 5.2(12) . . . . ?
C25 C24 C29 C28 -0.2(11) . . . . ?
C23 C24 C29 C28 178.4(7) . . . . ?
C27 C28 C29 C24 -1.5(12) . . . . ?
C21 O2 C31 C32 -96.2(9) . . . . ?
O2 C31 C32 C33 84.8(9) . . . . ?
O2 C31 C32 C37 -92.7(9) . . . . ?
C37 C32 C33 C34 0.8(12) . . . . ?
C31 C32 C33 C34 -176.9(7) . . . . ?
C32 C33 C34 C35 1.7(13) . . . . ?
C33 C34 C35 C36 -4.4(16) . . . . ?
C34 C35 C36 C37 4.4(16) . . . . ?
C33 C32 C37 C36 -0.7(13) . . . . ?
C31 C32 C37 C36 176.9(8) . . . . ?
C35 C36 C37 C32 -1.9(15) . . . . ?
C43 N5 C38 C46 -51.9(7) . . . . ?
P2 N5 C38 C46 148.1(5) . . . . ?
C43 N5 C38 C39 -175.9(5) . . . . ?
P2 N5 C38 C39 24.1(6) . . . . ?
C40 N4 C39 C38 171.3(6) . . . . ?
P2 N4 C39 C38 27.6(6) . . . . ?
C40 N4 C39 C52 -65.5(8) . . . . ?
P2 N4 C39 C52 150.8(5) . . . . ?
N5 C38 C39 N4 -30.7(6) . . . . ?
C46 C38 C39 N4 -155.7(5) . . . . ?
N5 C38 C39 C52 -156.5(5) . . . . ?
C46 C38 C39 C52 78.5(7) . . . . ?
C39 N4 C40 C42 96.0(19) . . . . ?
P2 N4 C40 C42 -123.4(18) . . . . ?
C39 N4 C40 C42' 154.4(19) . . . . ?
P2 N4 C40 C42' -65(2) . . . . ?
C39 N4 C40 C41 -63.7(9) . . . . ?
P2 N4 C40 C41 76.9(8) . . . . ?
C38 N5 C43 C44 177.0(6) . . . . ?
P2 N5 C43 C44 -25.4(8) . . . . ?
C38 N5 C43 C45 -52.7(7) . . . . ?
P2 N5 C43 C45 104.9(6) . . . . ?
N5 C38 C46 C47 126.0(7) . . . . ?
C39 C38 C46 C47 -114.7(7) . . . . ?
N5 C38 C46 C51 -60.5(9) . . . . ?
C39 C38 C46 C51 58.7(9) . . . . ?
C51 C46 C47 C48 3.4(11) . . . . ?
C38 C46 C47 C48 177.1(6) . . . . ?
C46 C47 C48 C49 -2.8(12) . . . . ?
C47 C48 C49 C50 0.9(14) . . . . ?
C48 C49 C50 C51 0.1(13) . . . . ?
C47 C46 C51 C50 -2.2(11) . . . . ?
C38 C46 C51 C50 -176.0(6) . . . . ?
C49 C50 C51 C46 0.5(12) . . . . ?
N4 C39 C52 C57 135.5(6) . . . . ?
C38 C39 C52 C57 -104.1(7) . . . . ?
N4 C39 C52 C53 -50.4(8) . . . . ?
C38 C39 C52 C53 70.0(8) . . . . ?
C57 C52 C53 C54 -0.9(10) . . . . ?
C39 C52 C53 C54 -175.1(6) . . . . ?
C52 C53 C54 C55 0.8(11) . . . . ?
C53 C54 C55 C56 -1.5(12) . . . . ?
C54 C55 C56 C57 2.4(13) . . . . ?
C55 C56 C57 C52 -2.6(12) . . . . ?
C53 C52 C57 C56 1.8(10) . . . . ?
C39 C52 C57 C56 176.1(7) . . . . ?
C68 O5 C58 O6 -5.8(13) . . . . ?
C68 O5 C58 C59 175.4(7) . . . . ?
O6 C58 C59 C67 -180.0(9) . . . . ?
O5 C58 C59 C67 -1.2(11) . . . . ?
O6 C58 C59 C60 1.4(13) . . . . ?
O5 C58 C59 C60 -179.8(6) . . . . ?
P2 N6 C60 C61 117.5(6) . . . . ?
P2 N6 C60 C59 -118.3(5) . . . . ?
C67 C59 C60 N6 -34.1(10) . . . . ?
C58 C59 C60 N6 144.4(6) . . . . ?
C67 C59 C60 C61 92.3(9) . . . . ?
C58 C59 C60 C61 -89.2(8) . . . . ?
N6 C60 C61 C62 35.7(9) . . . . ?
C59 C60 C61 C62 -88.0(8) . . . . ?
N6 C60 C61 C66 -144.9(6) . . . . ?
C59 C60 C61 C66 91.4(8) . . . . ?
C66 C61 C62 C63 1.0(12) . . . . ?
C60 C61 C62 C63 -179.5(6) . . . . ?
C61 C62 C63 C64 -2.2(12) . . . . ?
C62 C63 C64 C65 3.2(14) . . . . ?
C63 C64 C65 C66 -3.3(15) . . . . ?
C62 C61 C66 C65 -1.0(12) . . . . ?
C60 C61 C66 C65 179.5(7) . . . . ?
C64 C65 C66 C61 2.2(14) . . . . ?
C58 O5 C68 C69 -148.6(13) . . . . ?
O5 C68 C69 C74 -85.0(12) . . . . ?
O5 C68 C69 C70 88.7(12) . . . . ?
C74 C69 C70 C71 -4.1(15) . . . . ?
C68 C69 C70 C71 -177.9(10) . . . . ?
C69 C70 C71 C72 3.3(19) . . . . ?
C70 C71 C72 C73 -2(2) . . . . ?
C71 C72 C73 C74 2(2) . . . . ?
C72 C73 C74 C69 -3(2) . . . . ?
C70 C69 C74 C73 4.0(17) . . . . ?
C68 C69 C74 C73 178.2(10) . . . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.02
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.248
_refine_diff_density_min         -0.180
_refine_diff_density_rms         0.043
####################################################################### 
# 
# 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_150315d
_database_code_depnum_ccdc_archive 'CCDC 1457352'
_audit_update_record             
;
2016-03-03 deposited with the CCDC.
2016-05-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C33 H49 N3 O3 P'
_chemical_formula_weight         566.72

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)

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

_cell_length_a                   13.9411(12)
_cell_length_b                   17.7260(10)
_cell_length_c                   14.8278(10)
_cell_angle_alpha                90.00
_cell_angle_beta                 109.535(9)
_cell_angle_gamma                90.00
_cell_volume                     3453.3(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    2124
_cell_measurement_theta_min      4.2100
_cell_measurement_theta_max      70.1110

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.27
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.090
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1228
_exptl_absorpt_coefficient_mu    0.963
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6994
_exptl_absorpt_correction_T_max  0.7811
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            12443
_diffrn_reflns_av_R_equivalents  0.0457
_diffrn_reflns_av_sigmaI/netI    0.0625
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         3.16
_diffrn_reflns_theta_max         66.20
_reflns_number_total             7236
_reflns_number_gt                5609
_reflns_threshold_expression     >2sigma(I)

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

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1519P)²+1.9234P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.05(4)
_refine_ls_number_reflns         7236
_refine_ls_number_parameters     790
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1071
_refine_ls_R_factor_gt           0.0858
_refine_ls_wR_factor_ref         0.2522
_refine_ls_wR_factor_gt          0.2281
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_restrained_S_all      1.038
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P 0.63076(12) 0.61548(9) -0.04400(11) 0.0352(4) Uani 1 1 d . . .
P2 P 0.61350(16) 0.69436(11) 0.65079(12) 0.0477(5) Uani 1 1 d . . .
N1 N 0.5337(5) 0.6044(4) -0.0024(5) 0.0523(15) Uani 1 1 d . . .
N2 N 0.7188(5) 0.5903(3) 0.0571(4) 0.0495(15) Uani 1 1 d . . .
N3 N 0.6375(4) 0.7046(3) -0.0693(4) 0.0424(13) Uani 1 1 d . . .
H3 H 0.6541 0.7163 -0.1184 0.051 Uiso 1 1 calc R . .
N4 N 0.5053(5) 0.6970(4) 0.5575(4) 0.0501(15) Uani 1 1 d . . .
N5 N 0.6857(5) 0.7219(4) 0.5884(4) 0.0529(16) Uani 1 1 d . . .
N6 N 0.6389(5) 0.6064(4) 0.6882(4) 0.0495(15) Uani 1 1 d . . .
H6 H 0.6609 0.5968 0.7485 0.059 Uiso 1 1 calc R . .
O1 O 0.6297(4) 0.5709(3) -0.1288(3) 0.0450(11) Uani 1 1 d . . .
O2 O 0.3727(4) 0.8562(3) -0.0231(4) 0.0544(13) Uani 1 1 d . . .
O3 O 0.5107(4) 0.8260(4) 0.1013(4) 0.0611(15) Uani 1 1 d . . .
O4 O 0.6178(5) 0.7412(3) 0.7353(3) 0.0550(14) Uani 1 1 d . . .
O5 O 0.3917(5) 0.4418(3) 0.4766(4) 0.0664(17) Uani 1 1 d . . .
O6 O 0.5158(5) 0.4941(5) 0.4342(4) 0.0737(19) Uani 1 1 d . . .
C1 C 0.6743(9) 0.5793(5) 0.1329(6) 0.067(2) Uani 1 1 d . . .
H1 H 0.6710 0.6284 0.1623 0.080 Uiso 1 1 calc R . .
C2 C 0.5662(8) 0.5529(5) 0.0804(7) 0.064(2) Uani 1 1 d . . .
H2 H 0.5693 0.5016 0.0568 0.077 Uiso 1 1 calc R . .
C3 C 0.5011(10) 0.5513(7) 0.1453(8) 0.086(3) Uani 1 1 d . . .
H3A H 0.4337 0.5318 0.1110 0.104 Uiso 1 1 calc R . .
H3B H 0.4943 0.6016 0.1681 0.104 Uiso 1 1 calc R . .
C4 C 0.5566(13) 0.4996(8) 0.2290(9) 0.107(5) Uani 1 1 d . . .
H4A H 0.5220 0.5024 0.2758 0.129 Uiso 1 1 calc R . .
H4B H 0.5503 0.4481 0.2056 0.129 Uiso 1 1 calc R . .
C5 C 0.6686(14) 0.5159(9) 0.2797(8) 0.112(5) Uani 1 1 d . . .
H5A H 0.6974 0.4755 0.3247 0.135 Uiso 1 1 calc R . .
H5B H 0.6746 0.5622 0.3160 0.135 Uiso 1 1 calc R . .
C6 C 0.7313(11) 0.5239(7) 0.2124(8) 0.092(4) Uani 1 1 d . . .
H6A H 0.7987 0.5430 0.2473 0.111 Uiso 1 1 calc R . .
H6B H 0.7382 0.4753 0.1852 0.111 Uiso 1 1 calc R . .
C7 C 0.4322(7) 0.5955(5) -0.0756(9) 0.069(3) Uani 1 1 d . . .
H7 H 0.4347 0.6225 -0.1325 0.083 Uiso 1 1 calc R . .
C8 C 0.4082(8) 0.5125(6) -0.1061(9) 0.081(3) Uani 1 1 d . . .
H8A H 0.4613 0.4923 -0.1266 0.122 Uiso 1 1 calc R . .
H8B H 0.3445 0.5098 -0.1578 0.122 Uiso 1 1 calc R . .
H8C H 0.4036 0.4837 -0.0528 0.122 Uiso 1 1 calc R . .
C9 C 0.3504(9) 0.6328(7) -0.0466(12) 0.102(4) Uani 1 1 d . . .
H9A H 0.3430 0.6068 0.0076 0.152 Uiso 1 1 calc R . .
H9B H 0.2872 0.6309 -0.0989 0.152 Uiso 1 1 calc R . .
H9C H 0.3686 0.6844 -0.0298 0.152 Uiso 1 1 calc R . .
C10 C 0.8281(7) 0.6052(5) 0.0814(7) 0.069(3) Uani 1 1 d . . .
H10 H 0.8649 0.5644 0.1234 0.083 Uiso 1 1 calc R . .
C11 C 0.8586(7) 0.6032(6) -0.0114(9) 0.080(3) Uani 1 1 d . . .
H11A H 0.8284 0.5599 -0.0491 0.120 Uiso 1 1 calc R . .
H11B H 0.9314 0.6003 0.0062 0.120 Uiso 1 1 calc R . .
H11C H 0.8348 0.6482 -0.0481 0.120 Uiso 1 1 calc R . .
C12 C 0.8585(8) 0.6798(6) 0.1368(10) 0.101(5) Uani 1 1 d . . .
H12A H 0.8265 0.7211 0.0961 0.152 Uiso 1 1 calc R . .
H12B H 0.9311 0.6857 0.1570 0.152 Uiso 1 1 calc R . .
H12C H 0.8370 0.6790 0.1919 0.152 Uiso 1 1 calc R . .
C13 C 0.4656(6) 0.8278(4) 0.0153(5) 0.0462(17) Uani 1 1 d . . .
C14 C 0.5091(5) 0.7961(4) -0.0549(5) 0.0398(15) Uani 1 1 d . . .
C15 C 0.6166(5) 0.7651(4) -0.0122(5) 0.0388(15) Uani 1 1 d . . .
H15 H 0.6237 0.7443 0.0509 0.047 Uiso 1 1 calc R . .
C16 C 0.6932(5) 0.8299(4) 0.0024(5) 0.0425(15) Uani 1 1 d . . .
C17 C 0.7456(6) 0.8568(4) 0.0945(6) 0.0479(17) Uani 1 1 d . . .
H17 H 0.7324 0.8354 0.1464 0.057 Uiso 1 1 calc R . .
C18 C 0.8167(6) 0.9143(5) 0.1105(7) 0.058(2) Uani 1 1 d . . .
H18 H 0.8518 0.9299 0.1727 0.069 Uiso 1 1 calc R . .
C19 C 0.8356(6) 0.9486(5) 0.0341(7) 0.059(2) Uani 1 1 d . . .
C20 C 0.7818(7) 0.9218(5) -0.0596(7) 0.060(2) Uani 1 1 d . . .
H20 H 0.7945 0.9436 -0.1116 0.072 Uiso 1 1 calc R . .
C21 C 0.7106(6) 0.8638(4) -0.0757(6) 0.0487(17) Uani 1 1 d . . .
H21 H 0.6751 0.8479 -0.1376 0.058 Uiso 1 1 calc R . .
C22 C 0.9116(8) 1.0116(6) 0.0494(9) 0.080(3) Uani 1 1 d . . .
H22A H 0.8855 1.0560 0.0705 0.120 Uiso 1 1 calc R . .
H22B H 0.9232 1.0222 -0.0096 0.120 Uiso 1 1 calc R . .
H22C H 0.9744 0.9970 0.0971 0.120 Uiso 1 1 calc R . .
C23 C 0.4537(6) 0.7945(5) -0.1482(5) 0.0511(18) Uani 1 1 d . . .
H23A H 0.3877 0.8134 -0.1690 0.061 Uiso 1 1 calc R . .
H23B H 0.4813 0.7745 -0.1921 0.061 Uiso 1 1 calc R . .
C24 C 0.3211(7) 0.8857(6) 0.0397(6) 0.060(2) Uani 1 1 d . . .
H24A H 0.3150 0.9401 0.0335 0.072 Uiso 1 1 calc R . .
H24B H 0.3595 0.8735 0.1057 0.072 Uiso 1 1 calc R . .
C25 C 0.2172(6) 0.8500(5) 0.0110(5) 0.0478(17) Uani 1 1 d . . .
C26 C 0.2020(7) 0.7793(5) 0.0390(6) 0.061(2) Uani 1 1 d . . .
H26 H 0.2582 0.7515 0.0753 0.073 Uiso 1 1 calc R . .
C27 C 0.1083(8) 0.7475(6) 0.0163(7) 0.071(3) Uani 1 1 d . . .
H27 H 0.1013 0.6990 0.0371 0.085 Uiso 1 1 calc R . .
C28 C 0.0256(8) 0.7862(7) -0.0364(7) 0.073(3) Uani 1 1 d . . .
H28 H -0.0387 0.7645 -0.0528 0.088 Uiso 1 1 calc R . .
C29 C 0.0371(8) 0.8583(7) -0.0658(7) 0.070(3) Uani 1 1 d . . .
H29 H -0.0200 0.8856 -0.1013 0.084 Uiso 1 1 calc R . .
C30 C 0.1325(7) 0.8903(5) -0.0431(6) 0.057(2) Uani 1 1 d . . .
H30 H 0.1398 0.9387 -0.0641 0.069 Uiso 1 1 calc R . .
C31 C 0.6302(6) 0.7208(5) 0.4859(5) 0.0515(18) Uani 1 1 d . . .
H31 H 0.6307 0.6692 0.4625 0.062 Uiso 1 1 calc R . .
C32 C 0.5218(7) 0.7407(5) 0.4788(5) 0.0529(19) Uani 1 1 d . . .
H32 H 0.5195 0.7946 0.4931 0.064 Uiso 1 1 calc R . .
C33 C 0.4497(7) 0.7267(6) 0.3773(6) 0.064(2) Uani 1 1 d . . .
H33A H 0.3807 0.7400 0.3726 0.077 Uiso 1 1 calc R . .
H33B H 0.4508 0.6737 0.3612 0.077 Uiso 1 1 calc R . .
C34 C 0.4847(8) 0.7753(6) 0.3080(6) 0.069(3) Uani 1 1 d . . .
H34A H 0.4435 0.7630 0.2428 0.083 Uiso 1 1 calc R . .
H34B H 0.4733 0.8281 0.3187 0.083 Uiso 1 1 calc R . .
C35 C 0.5973(8) 0.7640(6) 0.3197(6) 0.066(2) Uani 1 1 d . . .
H35A H 0.6066 0.7138 0.2980 0.079 Uiso 1 1 calc R . .
H35B H 0.6166 0.8001 0.2796 0.079 Uiso 1 1 calc R . .
C36 C 0.6670(7) 0.7739(6) 0.4232(5) 0.059(2) Uani 1 1 d . . .
H36A H 0.7367 0.7619 0.4289 0.071 Uiso 1 1 calc R . .
H36B H 0.6647 0.8257 0.4434 0.071 Uiso 1 1 calc R . .
C37 C 0.4107(6) 0.7060(5) 0.5799(6) 0.0541(19) Uani 1 1 d . . .
H37 H 0.4248 0.6852 0.6443 0.065 Uiso 1 1 calc R . .
C38 C 0.3836(7) 0.7892(6) 0.5859(7) 0.066(2) Uani 1 1 d . . .
H38A H 0.4362 0.8131 0.6371 0.098 Uiso 1 1 calc R . .
H38B H 0.3201 0.7927 0.5977 0.098 Uiso 1 1 calc R . .
H38C H 0.3776 0.8139 0.5266 0.098 Uiso 1 1 calc R . .
C39 C 0.3232(8) 0.6608(6) 0.5150(8) 0.074(3) Uani 1 1 d . . .
H39A H 0.3078 0.6778 0.4502 0.110 Uiso 1 1 calc R . .
H39B H 0.2645 0.6674 0.5343 0.110 Uiso 1 1 calc R . .
H39C H 0.3414 0.6083 0.5191 0.110 Uiso 1 1 calc R . .
C40 C 0.7981(7) 0.7179(6) 0.6232(6) 0.065(2) Uani 1 1 d . . .
H40 H 0.8216 0.7596 0.5925 0.077 Uiso 1 1 calc R . .
C41 C 0.8391(8) 0.6457(7) 0.5934(8) 0.079(3) Uani 1 1 d . . .
H41A H 0.8201 0.6032 0.6238 0.118 Uiso 1 1 calc R . .
H41B H 0.9119 0.6485 0.6124 0.118 Uiso 1 1 calc R . .
H41C H 0.8110 0.6400 0.5252 0.118 Uiso 1 1 calc R . .
C42 C 0.8431(8) 0.7315(7) 0.7304(7) 0.081(3) Uani 1 1 d . . .
H42A H 0.8273 0.7818 0.7447 0.121 Uiso 1 1 calc R . .
H42B H 0.9156 0.7252 0.7508 0.121 Uiso 1 1 calc R . .
H42C H 0.8147 0.6960 0.7634 0.121 Uiso 1 1 calc R . .
C43 C 0.4778(7) 0.4812(5) 0.4950(6) 0.058(2) Uani 1 1 d . . .
C44 C 0.5240(7) 0.5058(5) 0.5954(5) 0.056(2) Uani 1 1 d . . .
C45 C 0.6242(7) 0.5451(5) 0.6190(5) 0.0527(19) Uani 1 1 d . . .
H45 H 0.6275 0.5671 0.5595 0.063 Uiso 1 1 calc R . .
C46 C 0.7102(7) 0.4853(5) 0.6526(5) 0.054(2) Uani 1 1 d . . .
C47 C 0.7423(7) 0.4481(6) 0.5874(6) 0.065(2) Uani 1 1 d . . .
H47 H 0.7156 0.4614 0.5232 0.078 Uiso 1 1 calc R . .
C48 C 0.8145(8) 0.3904(6) 0.6149(6) 0.069(2) Uani 1 1 d . . .
H48 H 0.8323 0.3642 0.5685 0.083 Uiso 1 1 calc R . .
C49 C 0.8597(7) 0.3717(5) 0.7098(6) 0.059(2) Uani 1 1 d . . .
C50 C 0.8268(7) 0.4110(5) 0.7761(6) 0.061(2) Uani 1 1 d . . .
H50 H 0.8553 0.3993 0.8408 0.073 Uiso 1 1 calc R . .
C51 C 0.7536(7) 0.4664(5) 0.7483(6) 0.057(2) Uani 1 1 d . . .
H51 H 0.7331 0.4912 0.7941 0.069 Uiso 1 1 calc R . .
C52 C 0.9408(8) 0.3121(6) 0.7411(7) 0.074(3) Uani 1 1 d . . .
H52A H 0.9770 0.3172 0.8084 0.111 Uiso 1 1 calc R . .
H52B H 0.9874 0.3178 0.7063 0.111 Uiso 1 1 calc R . .
H52C H 0.9099 0.2630 0.7286 0.111 Uiso 1 1 calc R . .
C53 C 0.4740(8) 0.4958(5) 0.6577(6) 0.067(2) Uani 1 1 d . . .
H53A H 0.4101 0.4733 0.6377 0.080 Uiso 1 1 calc R . .
H53B H 0.5033 0.5114 0.7209 0.080 Uiso 1 1 calc R . .
C54 C 0.3398(8) 0.4188(5) 0.3761(6) 0.069(3) Uani 1 1 d . . .
H54A H 0.3045 0.3715 0.3747 0.083 Uiso 1 1 calc R . .
H54B H 0.3901 0.4109 0.3449 0.083 Uiso 1 1 calc R . .
C55 C 0.2653(7) 0.4775(5) 0.3225(6) 0.060(2) Uani 1 1 d . . .
C56 C 0.2985(9) 0.5397(7) 0.2845(8) 0.089(4) Uani 1 1 d . . .
H56 H 0.3677 0.5448 0.2944 0.107 Uiso 1 1 calc R . .
C57 C 0.2325(10) 0.5944(7) 0.2325(9) 0.100(4) Uani 1 1 d . . .
H57 H 0.2557 0.6339 0.2040 0.120 Uiso 1 1 calc R . .
C58 C 0.1316(11) 0.5889(10) 0.2241(10) 0.111(5) Uani 1 1 d . . .
H58 H 0.0864 0.6267 0.1931 0.133 Uiso 1 1 calc R . .
C59 C 0.0975(10) 0.5277(11) 0.2613(10) 0.106(4) Uani 1 1 d . . .
H59 H 0.0288 0.5246 0.2545 0.127 Uiso 1 1 calc R . .
C60 C 0.1627(9) 0.4702(9) 0.3090(8) 0.093(4) Uani 1 1 d . . .
H60 H 0.1379 0.4280 0.3312 0.111 Uiso 1 1 calc R . .
C61 C 0.847(2) 0.262(2) 0.257(2) 0.153(11) Uani 0.694(15) 1 d P A 1
H61A H 0.9055 0.2456 0.2425 0.230 Uiso 0.694(15) 1 calc PR A 1
H61B H 0.7904 0.2679 0.1990 0.230 Uiso 0.694(15) 1 calc PR A 1
H61C H 0.8304 0.2259 0.2975 0.230 Uiso 0.694(15) 1 calc PR A 1
C62 C 0.870(3) 0.338(4) 0.309(3) 0.145(11) Uani 0.694(15) 1 d P A 1
H62A H 0.8073 0.3570 0.3146 0.174 Uiso 0.694(15) 1 calc PR A 1
H62B H 0.8914 0.3726 0.2687 0.174 Uiso 0.694(15) 1 calc PR A 1
C63 C 0.951(4) 0.337(5) 0.407(4) 0.162(16) Uani 0.694(15) 1 d P A 1
H63A H 1.0097 0.3101 0.4031 0.194 Uiso 0.694(15) 1 calc PR A 1
H63B H 0.9244 0.3081 0.4498 0.194 Uiso 0.694(15) 1 calc PR A 1
C64 C 0.985(3) 0.413(2) 0.453(3) 0.157(12) Uani 0.694(15) 1 d P A 1
H64A H 1.0031 0.4449 0.4075 0.189 Uiso 0.694(15) 1 calc PR A 1
H64B H 0.9292 0.4372 0.4667 0.189 Uiso 0.694(15) 1 calc PR A 1
C65 C 1.076(3) 0.409(2) 0.545(3) 0.175(13) Uani 0.694(15) 1 d P A 1
H65A H 1.1305 0.3829 0.5310 0.210 Uiso 0.694(15) 1 calc PR A 1
H65B H 1.0568 0.3788 0.5904 0.210 Uiso 0.694(15) 1 calc PR A 1
C66 C 1.118(3) 0.484(3) 0.593(3) 0.210(17) Uani 0.694(15) 1 d P A 1
H66A H 1.1198 0.5199 0.5449 0.316 Uiso 0.694(15) 1 calc PR A 1
H66B H 1.1856 0.4764 0.6368 0.316 Uiso 0.694(15) 1 calc PR A 1
H66C H 1.0751 0.5025 0.6267 0.316 Uiso 0.694(15) 1 calc PR A 1
C61' C 0.896(10) 0.382(6) 0.368(10) 0.15(3) Uani 0.306(15) 1 d P A 2
H61D H 0.8249 0.3900 0.3361 0.231 Uiso 0.306(15) 1 calc PR A 2
H61E H 0.9343 0.4132 0.3386 0.231 Uiso 0.306(15) 1 calc PR A 2
H61F H 0.9138 0.3954 0.4342 0.231 Uiso 0.306(15) 1 calc PR A 2
C62' C 0.922(12) 0.299(8) 0.359(12) 0.16(4) Uani 0.306(15) 1 d P A 2
H62C H 0.8724 0.2782 0.3023 0.195 Uiso 0.306(15) 1 calc PR A 2
H62D H 0.9883 0.2963 0.3509 0.195 Uiso 0.306(15) 1 calc PR A 2
C63' C 0.925(6) 0.251(5) 0.445(5) 0.16(3) Uani 0.306(15) 1 d P A 2
H63C H 0.8791 0.2084 0.4224 0.189 Uiso 0.306(15) 1 calc PR A 2
H63D H 0.8981 0.2808 0.4864 0.189 Uiso 0.306(15) 1 calc PR A 2
C64' C 1.029(6) 0.221(5) 0.505(6) 0.16(3) Uani 0.306(15) 1 d P A 2
H64C H 1.0564 0.1922 0.4633 0.196 Uiso 0.306(15) 1 calc PR A 2
H64D H 1.0741 0.2634 0.5290 0.196 Uiso 0.306(15) 1 calc PR A 2
C65' C 1.032(6) 0.171(5) 0.589(5) 0.16(3) Uani 0.306(15) 1 d P A 2
H65C H 0.9664 0.1744 0.5987 0.188 Uiso 0.306(15) 1 calc PR A 2
H65D H 1.0827 0.1909 0.6464 0.188 Uiso 0.306(15) 1 calc PR A 2
C66' C 1.055(5) 0.088(4) 0.579(5) 0.16(2) Uani 0.306(15) 1 d P A 2
H66D H 1.0959 0.0837 0.5376 0.233 Uiso 0.306(15) 1 calc PR A 2
H66E H 0.9930 0.0607 0.5511 0.233 Uiso 0.306(15) 1 calc PR A 2
H66F H 1.0923 0.0673 0.6403 0.233 Uiso 0.306(15) 1 calc PR A 2


_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 O1 1.481(5) . ?
P1 N3 1.634(6) . ?
P1 N2 1.651(6) . ?
P1 N1 1.676(6) . ?
P2 O4 1.487(5) . ?
P2 N5 1.653(7) . ?
P2 N6 1.653(7) . ?
P2 N4 1.672(6) . ?
N1 C2 1.474(11) . ?
N1 C7 1.475(12) . ?
N2 C10 1.468(11) . ?
N2 C1 1.468(11) . ?
N3 C15 1.454(9) . ?
N3 H3 0.8600 . ?
N4 C37 1.471(10) . ?
N4 C32 1.482(9) . ?
N5 C31 1.457(9) . ?
N5 C40 1.479(11) . ?
N6 C45 1.462(10) . ?
N6 H6 0.8600 . ?
O2 C13 1.328(9) . ?
O2 C24 1.449(9) . ?
O3 C13 1.219(9) . ?
O5 C43 1.335(11) . ?
O5 C54 1.480(10) . ?
O6 C43 1.210(11) . ?
C1 C2 1.521(14) . ?
C1 C6 1.536(14) . ?
C1 H1 0.9800 . ?
C2 C3 1.528(12) . ?
C2 H2 0.9800 . ?
C3 C4 1.529(17) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 C5 1.52(2) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 C6 1.536(17) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 C9 1.501(15) . ?
C7 C8 1.543(13) . ?
C7 H7 0.9800 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 C12 1.540(13) . ?
C10 C11 1.571(16) . ?
C10 H10 0.9800 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 C14 1.479(10) . ?
C14 C23 1.340(10) . ?
C14 C15 1.522(10) . ?
C15 C16 1.533(10) . ?
C15 H15 0.9800 . ?
C16 C21 1.396(10) . ?
C16 C17 1.399(10) . ?
C17 C18 1.385(11) . ?
C17 H17 0.9300 . ?
C18 C19 1.386(13) . ?
C18 H18 0.9300 . ?
C19 C20 1.422(13) . ?
C19 C22 1.503(12) . ?
C20 C21 1.393(11) . ?
C20 H20 0.9300 . ?
C21 H21 0.9300 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 H23A 0.9300 . ?
C23 H23B 0.9300 . ?
C24 C25 1.506(12) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C25 C26 1.360(12) . ?
C25 C30 1.383(12) . ?
C26 C27 1.357(13) . ?
C26 H26 0.9300 . ?
C27 C28 1.345(15) . ?
C27 H27 0.9300 . ?
C28 C29 1.376(16) . ?
C28 H28 0.9300 . ?
C29 C30 1.380(14) . ?
C29 H29 0.9300 . ?
C30 H30 0.9300 . ?
C31 C32 1.521(12) . ?
C31 C36 1.526(11) . ?
C31 H31 0.9800 . ?
C32 C33 1.525(10) . ?
C32 H32 0.9800 . ?
C33 C34 1.540(12) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C34 C35 1.535(14) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C35 C36 1.528(12) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C37 C39 1.507(13) . ?
C37 C38 1.533(12) . ?
C37 H37 0.9800 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C40 C42 1.520(13) . ?
C40 C41 1.526(15) . ?
C40 H40 0.9800 . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C43 C44 1.477(11) . ?
C44 C53 1.342(13) . ?
C44 C45 1.494(13) . ?
C45 C46 1.553(11) . ?
C45 H45 0.9800 . ?
C46 C47 1.364(12) . ?
C46 C51 1.385(11) . ?
C47 C48 1.397(13) . ?
C47 H47 0.9300 . ?
C48 C49 1.376(12) . ?
C48 H48 0.9300 . ?
C49 C50 1.401(12) . ?
C49 C52 1.504(13) . ?
C50 C51 1.377(12) . ?
C50 H50 0.9300 . ?
C51 H51 0.9300 . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
C53 H53A 0.9300 . ?
C53 H53B 0.9300 . ?
C54 C55 1.498(13) . ?
C54 H54A 0.9700 . ?
C54 H54B 0.9700 . ?
C55 C60 1.382(14) . ?
C55 C56 1.387(16) . ?
C56 C57 1.380(16) . ?
C56 H56 0.9300 . ?
C57 C58 1.37(2) . ?
C57 H57 0.9300 . ?
C58 C59 1.37(2) . ?
C58 H58 0.9300 . ?
C59 C60 1.39(2) . ?
C59 H59 0.9300 . ?
C60 H60 0.9300 . ?
C61 C62 1.52(7) . ?
C61 H61A 0.9600 . ?
C61 H61B 0.9600 . ?
C61 H61C 0.9600 . ?
C62 C63 1.52(7) . ?
C62 H62A 0.9700 . ?
C62 H62B 0.9700 . ?
C63 C64 1.52(8) . ?
C63 H63A 0.9700 . ?
C63 H63B 0.9700 . ?
C64 C65 1.52(4) . ?
C64 H64A 0.9700 . ?
C64 H64B 0.9700 . ?
C65 C66 1.52(5) . ?
C65 H65A 0.9700 . ?
C65 H65B 0.9700 . ?
C66 H66A 0.9600 . ?
C66 H66B 0.9600 . ?
C66 H66C 0.9600 . ?
C61' C62' 1.53(17) . ?
C61' H61D 0.9600 . ?
C61' H61E 0.9600 . ?
C61' H61F 0.9600 . ?
C62' C63' 1.53(16) . ?
C62' H62C 0.9700 . ?
C62' H62D 0.9700 . ?
C63' C64' 1.53(9) . ?
C63' H63C 0.9700 . ?
C63' H63D 0.9700 . ?
C64' C65' 1.52(9) . ?
C64' H64C 0.9700 . ?
C64' H64D 0.9700 . ?
C65' C66' 1.53(10) . ?
C65' H65C 0.9700 . ?
C65' H65D 0.9700 . ?
C66' H66D 0.9600 . ?
C66' H66E 0.9600 . ?
C66' H66F 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
O1 P1 N3 107.8(3) . . ?
O1 P1 N2 114.8(3) . . ?
N3 P1 N2 112.8(3) . . ?
O1 P1 N1 118.0(3) . . ?
N3 P1 N1 108.3(3) . . ?
N2 P1 N1 94.6(4) . . ?
O4 P2 N5 116.5(3) . . ?
O4 P2 N6 107.5(3) . . ?
N5 P2 N6 111.3(3) . . ?
O4 P2 N4 116.9(3) . . ?
N5 P2 N4 94.5(3) . . ?
N6 P2 N4 109.7(3) . . ?
C2 N1 C7 119.9(7) . . ?
C2 N1 P1 108.5(5) . . ?
C7 N1 P1 115.8(6) . . ?
C10 N2 C1 120.4(7) . . ?
C10 N2 P1 124.8(6) . . ?
C1 N2 P1 110.8(6) . . ?
C15 N3 P1 122.8(5) . . ?
C15 N3 H3 118.6 . . ?
P1 N3 H3 118.6 . . ?
C37 N4 C32 120.6(6) . . ?
C37 N4 P2 116.4(5) . . ?
C32 N4 P2 109.3(5) . . ?
C31 N5 C40 119.7(6) . . ?
C31 N5 P2 111.7(5) . . ?
C40 N5 P2 124.3(5) . . ?
C45 N6 P2 120.1(5) . . ?
C45 N6 H6 119.9 . . ?
P2 N6 H6 119.9 . . ?
C13 O2 C24 118.9(6) . . ?
C43 O5 C54 116.9(7) . . ?
N2 C1 C2 104.4(7) . . ?
N2 C1 C6 115.4(9) . . ?
C2 C1 C6 111.4(9) . . ?
N2 C1 H1 108.4 . . ?
C2 C1 H1 108.4 . . ?
C6 C1 H1 108.4 . . ?
N1 C2 C1 102.2(7) . . ?
N1 C2 C3 117.0(8) . . ?
C1 C2 C3 112.2(9) . . ?
N1 C2 H2 108.3 . . ?
C1 C2 H2 108.3 . . ?
C3 C2 H2 108.3 . . ?
C2 C3 C4 106.1(10) . . ?
C2 C3 H3A 110.5 . . ?
C4 C3 H3A 110.5 . . ?
C2 C3 H3B 110.5 . . ?
C4 C3 H3B 110.5 . . ?
H3A C3 H3B 108.7 . . ?
C5 C4 C3 116.4(11) . . ?
C5 C4 H4A 108.2 . . ?
C3 C4 H4A 108.2 . . ?
C5 C4 H4B 108.2 . . ?
C3 C4 H4B 108.2 . . ?
H4A C4 H4B 107.3 . . ?
C4 C5 C6 114.3(10) . . ?
C4 C5 H5A 108.7 . . ?
C6 C5 H5A 108.7 . . ?
C4 C5 H5B 108.7 . . ?
C6 C5 H5B 108.7 . . ?
H5A C5 H5B 107.6 . . ?
C1 C6 C5 107.2(10) . . ?
C1 C6 H6A 110.3 . . ?
C5 C6 H6A 110.3 . . ?
C1 C6 H6B 110.3 . . ?
C5 C6 H6B 110.3 . . ?
H6A C6 H6B 108.5 . . ?
N1 C7 C9 112.1(9) . . ?
N1 C7 C8 112.2(8) . . ?
C9 C7 C8 113.1(9) . . ?
N1 C7 H7 106.3 . . ?
C9 C7 H7 106.3 . . ?
C8 C7 H7 106.3 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N2 C10 C12 111.3(8) . . ?
N2 C10 C11 110.1(7) . . ?
C12 C10 C11 112.3(10) . . ?
N2 C10 H10 107.6 . . ?
C12 C10 H10 107.6 . . ?
C11 C10 H10 107.6 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
O3 C13 O2 123.1(7) . . ?
O3 C13 C14 122.5(7) . . ?
O2 C13 C14 114.4(6) . . ?
C23 C14 C13 120.2(7) . . ?
C23 C14 C15 124.7(6) . . ?
C13 C14 C15 115.1(6) . . ?
N3 C15 C14 112.7(6) . . ?
N3 C15 C16 111.7(5) . . ?
C14 C15 C16 109.3(6) . . ?
N3 C15 H15 107.6 . . ?
C14 C15 H15 107.6 . . ?
C16 C15 H15 107.6 . . ?
C21 C16 C17 118.9(7) . . ?
C21 C16 C15 120.7(6) . . ?
C17 C16 C15 120.3(6) . . ?
C18 C17 C16 121.9(8) . . ?
C18 C17 H17 119.1 . . ?
C16 C17 H17 119.1 . . ?
C17 C18 C19 120.2(8) . . ?
C17 C18 H18 119.9 . . ?
C19 C18 H18 119.9 . . ?
C18 C19 C20 118.0(7) . . ?
C18 C19 C22 121.3(9) . . ?
C20 C19 C22 120.7(9) . . ?
C21 C20 C19 121.7(8) . . ?
C21 C20 H20 119.1 . . ?
C19 C20 H20 119.1 . . ?
C20 C21 C16 119.2(8) . . ?
C20 C21 H21 120.4 . . ?
C16 C21 H21 120.4 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C14 C23 H23A 120.0 . . ?
C14 C23 H23B 120.0 . . ?
H23A C23 H23B 120.0 . . ?
O2 C24 C25 107.7(7) . . ?
O2 C24 H24A 110.2 . . ?
C25 C24 H24A 110.2 . . ?
O2 C24 H24B 110.2 . . ?
C25 C24 H24B 110.2 . . ?
H24A C24 H24B 108.5 . . ?
C26 C25 C30 117.6(8) . . ?
C26 C25 C24 122.3(8) . . ?
C30 C25 C24 120.1(8) . . ?
C27 C26 C25 122.9(9) . . ?
C27 C26 H26 118.6 . . ?
C25 C26 H26 118.6 . . ?
C28 C27 C26 119.9(10) . . ?
C28 C27 H27 120.0 . . ?
C26 C27 H27 120.0 . . ?
C27 C28 C29 119.3(10) . . ?
C27 C28 H28 120.3 . . ?
C29 C28 H28 120.3 . . ?
C28 C29 C30 120.6(10) . . ?
C28 C29 H29 119.7 . . ?
C30 C29 H29 119.7 . . ?
C29 C30 C25 119.7(9) . . ?
C29 C30 H30 120.2 . . ?
C25 C30 H30 120.2 . . ?
N5 C31 C32 103.8(6) . . ?
N5 C31 C36 117.3(7) . . ?
C32 C31 C36 110.1(7) . . ?
N5 C31 H31 108.5 . . ?
C32 C31 H31 108.5 . . ?
C36 C31 H31 108.5 . . ?
N4 C32 C31 103.7(6) . . ?
N4 C32 C33 117.8(7) . . ?
C31 C32 C33 110.0(6) . . ?
N4 C32 H32 108.3 . . ?
C31 C32 H32 108.3 . . ?
C33 C32 H32 108.3 . . ?
C32 C33 C34 108.4(7) . . ?
C32 C33 H33A 110.0 . . ?
C34 C33 H33A 110.0 . . ?
C32 C33 H33B 110.0 . . ?
C34 C33 H33B 110.0 . . ?
H33A C33 H33B 108.4 . . ?
C35 C34 C33 113.1(8) . . ?
C35 C34 H34A 109.0 . . ?
C33 C34 H34A 109.0 . . ?
C35 C34 H34B 109.0 . . ?
C33 C34 H34B 109.0 . . ?
H34A C34 H34B 107.8 . . ?
C36 C35 C34 112.4(7) . . ?
C36 C35 H35A 109.1 . . ?
C34 C35 H35A 109.1 . . ?
C36 C35 H35B 109.1 . . ?
C34 C35 H35B 109.1 . . ?
H35A C35 H35B 107.9 . . ?
C31 C36 C35 108.1(7) . . ?
C31 C36 H36A 110.1 . . ?
C35 C36 H36A 110.1 . . ?
C31 C36 H36B 110.1 . . ?
C35 C36 H36B 110.1 . . ?
H36A C36 H36B 108.4 . . ?
N4 C37 C39 113.2(7) . . ?
N4 C37 C38 111.9(7) . . ?
C39 C37 C38 112.7(8) . . ?
N4 C37 H37 106.1 . . ?
C39 C37 H37 106.1 . . ?
C38 C37 H37 106.1 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
N5 C40 C42 112.1(8) . . ?
N5 C40 C41 113.2(8) . . ?
C42 C40 C41 111.9(9) . . ?
N5 C40 H40 106.4 . . ?
C42 C40 H40 106.4 . . ?
C41 C40 H40 106.4 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
O6 C43 O5 122.3(8) . . ?
O6 C43 C44 122.9(9) . . ?
O5 C43 C44 114.8(8) . . ?
C53 C44 C43 120.2(9) . . ?
C53 C44 C45 124.1(7) . . ?
C43 C44 C45 115.6(8) . . ?
N6 C45 C44 114.3(7) . . ?
N6 C45 C46 111.7(6) . . ?
C44 C45 C46 108.6(7) . . ?
N6 C45 H45 107.3 . . ?
C44 C45 H45 107.3 . . ?
C46 C45 H45 107.3 . . ?
C47 C46 C51 118.4(8) . . ?
C47 C46 C45 120.3(7) . . ?
C51 C46 C45 121.3(7) . . ?
C46 C47 C48 121.5(8) . . ?
C46 C47 H47 119.3 . . ?
C48 C47 H47 119.3 . . ?
C49 C48 C47 120.9(8) . . ?
C49 C48 H48 119.5 . . ?
C47 C48 H48 119.5 . . ?
C48 C49 C50 116.9(8) . . ?
C48 C49 C52 121.6(8) . . ?
C50 C49 C52 121.4(8) . . ?
C51 C50 C49 121.9(8) . . ?
C51 C50 H50 119.1 . . ?
C49 C50 H50 119.1 . . ?
C50 C51 C46 120.4(8) . . ?
C50 C51 H51 119.8 . . ?
C46 C51 H51 119.8 . . ?
C49 C52 H52A 109.5 . . ?
C49 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C49 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C44 C53 H53A 120.0 . . ?
C44 C53 H53B 120.0 . . ?
H53A C53 H53B 120.0 . . ?
O5 C54 C55 111.2(8) . . ?
O5 C54 H54A 109.4 . . ?
C55 C54 H54A 109.4 . . ?
O5 C54 H54B 109.4 . . ?
C55 C54 H54B 109.4 . . ?
H54A C54 H54B 108.0 . . ?
C60 C55 C56 119.0(11) . . ?
C60 C55 C54 120.9(10) . . ?
C56 C55 C54 120.1(9) . . ?
C57 C56 C55 122.3(12) . . ?
C57 C56 H56 118.9 . . ?
C55 C56 H56 118.9 . . ?
C58 C57 C56 118.2(15) . . ?
C58 C57 H57 120.9 . . ?
C56 C57 H57 120.9 . . ?
C59 C58 C57 120.2(13) . . ?
C59 C58 H58 119.9 . . ?
C57 C58 H58 119.9 . . ?
C58 C59 C60 121.8(13) . . ?
C58 C59 H59 119.1 . . ?
C60 C59 H59 119.1 . . ?
C55 C60 C59 118.3(14) . . ?
C55 C60 H60 120.8 . . ?
C59 C60 H60 120.8 . . ?
C61 C62 C63 116(7) . . ?
C61 C62 H62A 108.2 . . ?
C63 C62 H62A 108.2 . . ?
C61 C62 H62B 108.2 . . ?
C63 C62 H62B 108.2 . . ?
H62A C62 H62B 107.4 . . ?
C62 C63 C64 116(7) . . ?
C62 C63 H63A 108.2 . . ?
C64 C63 H63A 108.2 . . ?
C62 C63 H63B 108.2 . . ?
C64 C63 H63B 108.2 . . ?
H63A C63 H63B 107.3 . . ?
C65 C64 C63 114(4) . . ?
C65 C64 H64A 108.8 . . ?
C63 C64 H64A 108.8 . . ?
C65 C64 H64B 108.8 . . ?
C63 C64 H64B 108.8 . . ?
H64A C64 H64B 107.7 . . ?
C64 C65 C66 117(4) . . ?
C64 C65 H65A 108.1 . . ?
C66 C65 H65A 108.1 . . ?
C64 C65 H65B 108.1 . . ?
C66 C65 H65B 108.1 . . ?
H65A C65 H65B 107.3 . . ?
C62' C61' H61D 109.5 . . ?
C62' C61' H61E 109.5 . . ?
H61D C61' H61E 109.5 . . ?
C62' C61' H61F 109.5 . . ?
H61D C61' H61F 109.5 . . ?
H61E C61' H61F 109.5 . . ?
C63' C62' C61' 114(10) . . ?
C63' C62' H62C 108.7 . . ?
C61' C62' H62C 108.7 . . ?
C63' C62' H62D 108.7 . . ?
C61' C62' H62D 108.7 . . ?
H62C C62' H62D 107.6 . . ?
C62' C63' C64' 116(8) . . ?
C62' C63' H63C 108.4 . . ?
C64' C63' H63C 108.4 . . ?
C62' C63' H63D 108.4 . . ?
C64' C63' H63D 108.4 . . ?
H63C C63' H63D 107.5 . . ?
C65' C64' C63' 116(6) . . ?
C65' C64' H64C 108.3 . . ?
C63' C64' H64C 108.3 . . ?
C65' C64' H64D 108.3 . . ?
C63' C64' H64D 108.3 . . ?
H64C C64' H64D 107.4 . . ?
C64' C65' C66' 115(7) . . ?
C64' C65' H65C 108.6 . . ?
C66' C65' H65C 108.6 . . ?
C64' C65' H65D 108.6 . . ?
C66' C65' H65D 108.6 . . ?
H65C C65' H65D 107.5 . . ?
C65' C66' H66D 109.5 . . ?
C65' C66' H66E 109.5 . . ?
H66D C66' H66E 109.5 . . ?
C65' C66' H66F 109.5 . . ?
H66D C66' H66F 109.5 . . ?
H66E C66' H66F 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 P1 N1 C2 99.6(6) . . . . ?
N3 P1 N1 C2 -137.6(5) . . . . ?
N2 P1 N1 C2 -21.7(6) . . . . ?
O1 P1 N1 C7 -38.6(7) . . . . ?
N3 P1 N1 C7 84.1(6) . . . . ?
N2 P1 N1 C7 -160.0(6) . . . . ?
O1 P1 N2 C10 72.8(7) . . . . ?
N3 P1 N2 C10 -51.3(7) . . . . ?
N1 P1 N2 C10 -163.4(6) . . . . ?
O1 P1 N2 C1 -129.9(5) . . . . ?
N3 P1 N2 C1 106.0(6) . . . . ?
N1 P1 N2 C1 -6.0(6) . . . . ?
O1 P1 N3 C15 165.4(5) . . . . ?
N2 P1 N3 C15 -66.7(6) . . . . ?
N1 P1 N3 C15 36.6(6) . . . . ?
O4 P2 N4 C37 -33.8(7) . . . . ?
N5 P2 N4 C37 -156.5(6) . . . . ?
N6 P2 N4 C37 88.9(6) . . . . ?
O4 P2 N4 C32 107.1(5) . . . . ?
N5 P2 N4 C32 -15.6(6) . . . . ?
N6 P2 N4 C32 -130.2(5) . . . . ?
O4 P2 N5 C31 -134.1(6) . . . . ?
N6 P2 N5 C31 102.2(6) . . . . ?
N4 P2 N5 C31 -11.0(6) . . . . ?
O4 P2 N5 C40 69.5(8) . . . . ?
N6 P2 N5 C40 -54.1(8) . . . . ?
N4 P2 N5 C40 -167.4(7) . . . . ?
O4 P2 N6 C45 170.0(6) . . . . ?
N5 P2 N6 C45 -61.3(7) . . . . ?
N4 P2 N6 C45 42.0(7) . . . . ?
C10 N2 C1 C2 -170.9(7) . . . . ?
P1 N2 C1 C2 30.6(8) . . . . ?
C10 N2 C1 C6 -48.2(11) . . . . ?
P1 N2 C1 C6 153.3(8) . . . . ?
C7 N1 C2 C1 177.3(7) . . . . ?
P1 N1 C2 C1 41.1(7) . . . . ?
C7 N1 C2 C3 -59.7(12) . . . . ?
P1 N1 C2 C3 164.1(8) . . . . ?
N2 C1 C2 N1 -44.0(8) . . . . ?
C6 C1 C2 N1 -169.2(7) . . . . ?
N2 C1 C2 C3 -170.1(8) . . . . ?
C6 C1 C2 C3 64.6(11) . . . . ?
N1 C2 C3 C4 -174.9(9) . . . . ?
C1 C2 C3 C4 -57.2(12) . . . . ?
C2 C3 C4 C5 50.8(14) . . . . ?
C3 C4 C5 C6 -50.3(17) . . . . ?
N2 C1 C6 C5 -175.8(10) . . . . ?
C2 C1 C6 C5 -56.9(12) . . . . ?
C4 C5 C6 C1 49.8(15) . . . . ?
C2 N1 C7 C9 82.7(10) . . . . ?
P1 N1 C7 C9 -144.0(8) . . . . ?
C2 N1 C7 C8 -45.8(12) . . . . ?
P1 N1 C7 C8 87.5(10) . . . . ?
C1 N2 C10 C12 -62.8(11) . . . . ?
P1 N2 C10 C12 92.5(10) . . . . ?
C1 N2 C10 C11 172.0(7) . . . . ?
P1 N2 C10 C11 -32.7(9) . . . . ?
C24 O2 C13 O3 -0.9(12) . . . . ?
C24 O2 C13 C14 177.2(7) . . . . ?
O3 C13 C14 C23 175.2(8) . . . . ?
O2 C13 C14 C23 -2.9(10) . . . . ?
O3 C13 C14 C15 -3.4(11) . . . . ?
O2 C13 C14 C15 178.5(6) . . . . ?
P1 N3 C15 C14 -98.2(6) . . . . ?
P1 N3 C15 C16 138.2(5) . . . . ?
C23 C14 C15 N3 -26.9(10) . . . . ?
C13 C14 C15 N3 151.6(6) . . . . ?
C23 C14 C15 C16 97.9(8) . . . . ?
C13 C14 C15 C16 -83.6(7) . . . . ?
N3 C15 C16 C21 53.2(9) . . . . ?
C14 C15 C16 C21 -72.1(8) . . . . ?
N3 C15 C16 C17 -127.8(7) . . . . ?
C14 C15 C16 C17 106.8(7) . . . . ?
C21 C16 C17 C18 -2.2(11) . . . . ?
C15 C16 C17 C18 178.8(7) . . . . ?
C16 C17 C18 C19 1.9(12) . . . . ?
C17 C18 C19 C20 -1.4(12) . . . . ?
C17 C18 C19 C22 179.4(8) . . . . ?
C18 C19 C20 C21 1.2(13) . . . . ?
C22 C19 C20 C21 -179.6(9) . . . . ?
C19 C20 C21 C16 -1.4(12) . . . . ?
C17 C16 C21 C20 1.9(11) . . . . ?
C15 C16 C21 C20 -179.1(7) . . . . ?
C13 O2 C24 C25 -128.9(7) . . . . ?
O2 C24 C25 C26 80.2(10) . . . . ?
O2 C24 C25 C30 -102.0(9) . . . . ?
C30 C25 C26 C27 -0.1(13) . . . . ?
C24 C25 C26 C27 177.8(8) . . . . ?
C25 C26 C27 C28 0.2(15) . . . . ?
C26 C27 C28 C29 -0.7(15) . . . . ?
C27 C28 C29 C30 1.1(14) . . . . ?
C28 C29 C30 C25 -1.0(13) . . . . ?
C26 C25 C30 C29 0.5(12) . . . . ?
C24 C25 C30 C29 -177.4(7) . . . . ?
C40 N5 C31 C32 -169.6(7) . . . . ?
P2 N5 C31 C32 32.8(8) . . . . ?
C40 N5 C31 C36 -48.0(11) . . . . ?
P2 N5 C31 C36 154.4(6) . . . . ?
C37 N4 C32 C31 174.9(7) . . . . ?
P2 N4 C32 C31 35.9(7) . . . . ?
C37 N4 C32 C33 -63.3(10) . . . . ?
P2 N4 C32 C33 157.7(6) . . . . ?
N5 C31 C32 N4 -41.8(8) . . . . ?
C36 C31 C32 N4 -168.1(6) . . . . ?
N5 C31 C32 C33 -168.7(7) . . . . ?
C36 C31 C32 C33 65.0(9) . . . . ?
N4 C32 C33 C34 -177.4(8) . . . . ?
C31 C32 C33 C34 -58.9(10) . . . . ?
C32 C33 C34 C35 53.0(10) . . . . ?
C33 C34 C35 C36 -52.4(11) . . . . ?
N5 C31 C36 C35 -179.3(7) . . . . ?
C32 C31 C36 C35 -61.0(9) . . . . ?
C34 C35 C36 C31 54.6(10) . . . . ?
C32 N4 C37 C39 81.3(10) . . . . ?
P2 N4 C37 C39 -142.4(7) . . . . ?
C32 N4 C37 C38 -47.3(10) . . . . ?
P2 N4 C37 C38 88.9(8) . . . . ?
C31 N5 C40 C42 171.4(8) . . . . ?
P2 N5 C40 C42 -33.9(11) . . . . ?
C31 N5 C40 C41 -60.9(10) . . . . ?
P2 N5 C40 C41 93.7(9) . . . . ?
C54 O5 C43 O6 -4.3(12) . . . . ?
C54 O5 C43 C44 177.3(7) . . . . ?
O6 C43 C44 C53 174.0(9) . . . . ?
O5 C43 C44 C53 -7.5(12) . . . . ?
O6 C43 C44 C45 -2.7(12) . . . . ?
O5 C43 C44 C45 175.7(7) . . . . ?
P2 N6 C45 C44 -95.5(7) . . . . ?
P2 N6 C45 C46 140.7(6) . . . . ?
C53 C44 C45 N6 -33.1(12) . . . . ?
C43 C44 C45 N6 143.6(7) . . . . ?
C53 C44 C45 C46 92.4(10) . . . . ?
C43 C44 C45 C46 -90.9(8) . . . . ?
N6 C45 C46 C47 -146.4(9) . . . . ?
C44 C45 C46 C47 86.5(10) . . . . ?
N6 C45 C46 C51 36.0(12) . . . . ?
C44 C45 C46 C51 -91.1(9) . . . . ?
C51 C46 C47 C48 2.2(15) . . . . ?
C45 C46 C47 C48 -175.5(9) . . . . ?
C46 C47 C48 C49 -3.4(16) . . . . ?
C47 C48 C49 C50 2.5(15) . . . . ?
C47 C48 C49 C52 -177.3(10) . . . . ?
C48 C49 C50 C51 -0.7(15) . . . . ?
C52 C49 C50 C51 179.1(9) . . . . ?
C49 C50 C51 C46 -0.4(15) . . . . ?
C47 C46 C51 C50 -0.4(14) . . . . ?
C45 C46 C51 C50 177.3(8) . . . . ?
C43 O5 C54 C55 -89.9(10) . . . . ?
O5 C54 C55 C60 -98.6(11) . . . . ?
O5 C54 C55 C56 82.3(11) . . . . ?
C60 C55 C56 C57 -0.8(17) . . . . ?
C54 C55 C56 C57 178.3(10) . . . . ?
C55 C56 C57 C58 4.4(19) . . . . ?
C56 C57 C58 C59 -4(2) . . . . ?
C57 C58 C59 C60 1(2) . . . . ?
C56 C55 C60 C59 -2.9(16) . . . . ?
C54 C55 C60 C59 178.0(10) . . . . ?
C58 C59 C60 C55 3(2) . . . . ?
C61 C62 C63 C64 171(4) . . . . ?
C62 C63 C64 C65 -172(4) . . . . ?
C63 C64 C65 C66 178(4) . . . . ?
C61' C62' C63' C64' -113(13) . . . . ?
C62' C63' C64' C65' -178(9) . . . . ?
C63' C64' C65' C66' 111(8) . . . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        66.20
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.618
_refine_diff_density_min         -0.419
_refine_diff_density_rms         0.073
