# Electronic Supplementary Material (ESI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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_compound1
_database_code_depnum_ccdc_archive 'CCDC 1404598'
_audit_update_record             
;
2015-06-02 deposited with the CCDC.
2015-07-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_formula_sum            'C73 H67 N2 O P'
_chemical_formula_weight         1019.26

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   Pna21

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

_cell_length_a                   18.9194(13)
_cell_length_b                   14.8964(11)
_cell_length_c                   20.0103(14)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     5639.5(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    5518
_cell_measurement_theta_min      2.38
_cell_measurement_theta_max      21.54

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.07
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.200
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2168
_exptl_absorpt_coefficient_mu    0.097
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6602
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(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  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            31667
_diffrn_reflns_av_R_equivalents  0.0870
_diffrn_reflns_av_sigmaI/netI    0.1077
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.70
_diffrn_reflns_theta_max         25.00
_reflns_number_total             9816
_reflns_number_gt                6953
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_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)+(0.0357P)²+1.6570P] 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   -0.10(13)
_refine_ls_number_reflns         9816
_refine_ls_number_parameters     699
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1014
_refine_ls_R_factor_gt           0.0589
_refine_ls_wR_factor_ref         0.1202
_refine_ls_wR_factor_gt          0.1034
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_restrained_S_all      1.052
_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 0.14561(6) 0.06487(7) 0.28689(6) 0.0263(3) Uani 1 1 d . . .
N2 N 0.28651(14) 0.09313(19) 0.24476(14) 0.0121(7) Uani 1 1 d . . .
N4 N 0.20830(15) 0.14615(19) 0.17546(14) 0.0136(7) Uani 1 1 d . . .
C2 C 0.36227(18) 0.0354(2) 0.41072(18) 0.0154(9) Uani 1 1 d . . .
H2A H 0.3719 0.0632 0.4514 0.018 Uiso 1 1 calc R . .
C4 C 0.30301(19) 0.2069(2) 0.44559(18) 0.0138(8) Uani 1 1 d . . .
C6 C 0.37891(19) -0.0550(2) 0.40325(19) 0.0150(9) Uani 1 1 d . . .
C7 C 0.10177(19) 0.1277(2) 0.10715(18) 0.0152(9) Uani 1 1 d . . .
C8 C 0.32305(19) 0.1292(2) 0.19019(17) 0.0134(8) Uani 1 1 d . . .
H8A H 0.3718 0.1302 0.1846 0.016 Uiso 1 1 calc R . .
C11 C 0.3556(2) 0.2560(2) 0.33795(18) 0.0149(8) Uani 1 1 d . . .
C15 C 0.3627(2) 0.2295(2) 0.48187(18) 0.0175(9) Uani 1 1 d . . .
H15A H 0.4064 0.2316 0.4607 0.021 Uiso 1 1 calc R . .
C20 C 0.03894(19) 0.1633(3) 0.08324(18) 0.0171(9) Uani 1 1 d . . .
H20A H 0.0112 0.1285 0.0549 0.021 Uiso 1 1 calc R . .
C23 C 0.33182(19) 0.0861(2) 0.35975(18) 0.0141(9) Uani 1 1 d . . .
C25 C 0.2896(2) -0.1877(2) 0.23371(19) 0.0183(9) Uani 1 1 d . . .
C26 C 0.2932(2) 0.2463(2) 0.5817(2) 0.0212(10) Uani 1 1 d . . .
H26A H 0.2900 0.2576 0.6273 0.025 Uiso 1 1 calc R . .
C27 C 0.3250(2) -0.2665(3) 0.21790(19) 0.0218(10) Uani 1 1 d . . .
H27A H 0.3703 -0.2635 0.1999 0.026 Uiso 1 1 calc R . .
C28 C 0.31857(18) 0.0432(2) 0.29858(17) 0.0124(8) Uani 1 1 d . . .
C29 C 0.27473(18) 0.1621(2) 0.14738(18) 0.0129(8) Uani 1 1 d . . .
H29A H 0.2838 0.1901 0.1068 0.016 Uiso 1 1 calc R . .
C30 C 0.14274(19) 0.1813(2) 0.14962(17) 0.0127(8) Uani 1 1 d . . .
C33 C 0.33489(17) -0.0472(2) 0.28847(19) 0.0136(8) Uani 1 1 d . . .
C34 C 0.12786(19) 0.3715(2) 0.26822(19) 0.0169(9) Uani 1 1 d . . .
C35 C 0.05764(18) 0.2998(2) 0.14329(17) 0.0137(9) Uani 1 1 d . . .
H35A H 0.0422 0.3566 0.1560 0.016 Uiso 1 1 calc R . .
C37 C 0.36423(19) -0.0953(2) 0.34177(18) 0.0165(9) Uani 1 1 d . . .
H37A H 0.3742 -0.1560 0.3361 0.020 Uiso 1 1 calc R . .
C38 C 0.2145(2) 0.3891(2) 0.16830(18) 0.0170(9) Uani 1 1 d . . .
C44 C -0.05306(19) 0.2845(3) 0.0728(2) 0.0223(10) Uani 1 1 d . . .
H44A H -0.0741 0.2402 0.0441 0.033 Uiso 1 1 calc R . .
H44B H -0.0444 0.3383 0.0477 0.033 Uiso 1 1 calc R . .
H44C H -0.0846 0.2975 0.1091 0.033 Uiso 1 1 calc R . .
C45 C 0.4612(2) 0.3082(3) 0.2823(2) 0.0234(10) Uani 1 1 d . . .
H45A H 0.5039 0.2957 0.2613 0.028 Uiso 1 1 calc R . .
C47 C 0.2384(2) 0.2056(2) 0.47751(18) 0.0182(9) Uani 1 1 d . . .
H47A H 0.1979 0.1907 0.4537 0.022 Uiso 1 1 calc R . .
C48 C 0.21479(19) 0.1018(2) 0.23535(18) 0.0141(8) Uani 1 1 d . . .
C49 C 0.0680(2) -0.0290(2) 0.0685(2) 0.0217(10) Uani 1 1 d . . .
C50 C 0.28741(19) 0.3857(2) 0.17273(19) 0.0192(9) Uani 1 1 d . . .
H50A H 0.3081 0.3464 0.2031 0.023 Uiso 1 1 calc R . .
C53 C 0.17941(18) 0.0444(2) 0.02550(18) 0.0159(9) Uani 1 1 d . . .
C55 C 0.4199(2) 0.2380(3) 0.30727(18) 0.0187(9) Uani 1 1 d . . .
H55A H 0.4355 0.1790 0.3033 0.022 Uiso 1 1 calc R . .
C57 C 0.3578(2) 0.2490(2) 0.55002(19) 0.0195(9) Uani 1 1 d . . .
H57A H 0.3982 0.2639 0.5740 0.023 Uiso 1 1 calc R . .
C58 C 0.4387(2) 0.3959(3) 0.2886(2) 0.0254(10) Uani 1 1 d . . .
H58A H 0.4665 0.4425 0.2726 0.031 Uiso 1 1 calc R . .
C62 C 0.0158(2) 0.2491(2) 0.10003(18) 0.0148(9) Uani 1 1 d . . .
C63 C 0.3855(2) -0.0922(2) 0.1769(2) 0.0205(9) Uani 1 1 d . . .
C67 C 0.3746(2) 0.4142(3) 0.31888(19) 0.0238(10) Uani 1 1 d . . .
H67A H 0.3590 0.4732 0.3232 0.029 Uiso 1 1 calc R . .
C70 C 0.3304(2) 0.4388(3) 0.1334(2) 0.0232(10) Uani 1 1 d . . .
H70A H 0.3793 0.4343 0.1371 0.028 Uiso 1 1 calc R . .
C71 C 0.30938(19) 0.1841(2) 0.37109(17) 0.0141(8) Uani 1 1 d . . .
H71A H 0.2620 0.1904 0.3520 0.017 Uiso 1 1 calc R . .
C72 C 0.3211(2) -0.0936(2) 0.22212(17) 0.0156(9) Uani 1 1 d . . .
H72A H 0.2845 -0.0584 0.1994 0.019 Uiso 1 1 calc R . .
C74 C 0.2260(2) -0.0269(3) 0.0146(2) 0.0244(10) Uani 1 1 d . . .
H74A H 0.2260 -0.0759 0.0435 0.029 Uiso 1 1 calc R . .
C75 C 0.1847(2) 0.4480(3) 0.12210(19) 0.0214(9) Uani 1 1 d . . .
H75A H 0.1358 0.4507 0.1173 0.026 Uiso 1 1 calc R . .
C77 C 0.3339(2) 0.3443(2) 0.34262(18) 0.0204(9) Uani 1 1 d . . .
H77A H 0.2906 0.3570 0.3624 0.024 Uiso 1 1 calc R . .
C78 C 0.2334(2) 0.2267(3) 0.54532(19) 0.0240(10) Uani 1 1 d . . .
H78A H 0.1894 0.2275 0.5660 0.029 Uiso 1 1 calc R . .
C79 C 0.0575(2) 0.4900(3) 0.3173(2) 0.0313(11) Uani 1 1 d . . .
H79A H 0.0373 0.5467 0.3139 0.038 Uiso 1 1 calc R . .
C81 C 0.1914(2) -0.2772(3) 0.2724(2) 0.0330(11) Uani 1 1 d . . .
H81A H 0.1467 -0.2809 0.2916 0.040 Uiso 1 1 calc R . .
C83 C 0.3009(2) 0.4987(3) 0.0884(2) 0.0246(10) Uani 1 1 d . . .
H83A H 0.3295 0.5354 0.0622 0.029 Uiso 1 1 calc R . .
C84 C 0.2942(2) -0.3490(3) 0.2284(2) 0.0300(11) Uani 1 1 d . . .
H84A H 0.3188 -0.4011 0.2177 0.036 Uiso 1 1 calc R . .
C85 C 0.12176(19) 0.2682(2) 0.16808(18) 0.0153(9) Uani 1 1 d . . .
C86 C 0.1696(2) 0.3270(2) 0.21195(18) 0.0173(9) Uani 1 1 d . . .
H86A H 0.2029 0.2858 0.2337 0.021 Uiso 1 1 calc R . .
C88 C 0.12833(18) 0.0361(2) 0.08466(19) 0.0168(9) Uani 1 1 d . . .
H88A H 0.1550 0.0103 0.1220 0.020 Uiso 1 1 calc R . .
C89 C 0.4104(2) -0.1088(3) 0.45965(18) 0.0217(10) Uani 1 1 d . . .
H89A H 0.4172 -0.0707 0.4978 0.033 Uiso 1 1 calc R . .
H89B H 0.4551 -0.1330 0.4459 0.033 Uiso 1 1 calc R . .
H89C H 0.3790 -0.1570 0.4712 0.033 Uiso 1 1 calc R . .
C91 C 0.2723(2) -0.0248(3) -0.0392(2) 0.0304(11) Uani 1 1 d . . .
H91A H 0.3034 -0.0723 -0.0461 0.037 Uiso 1 1 calc R . .
C92 C 0.2221(2) -0.1948(3) 0.26177(19) 0.0253(10) Uani 1 1 d . . .
H92A H 0.1977 -0.1430 0.2734 0.030 Uiso 1 1 calc R . .
C97 C 0.1801(2) 0.1155(3) -0.0183(2) 0.0244(10) Uani 1 1 d . . .
H97A H 0.1492 0.1632 -0.0115 0.029 Uiso 1 1 calc R . .
C102 C 0.1176(2) 0.3226(3) 0.32691(19) 0.0231(10) Uani 1 1 d . . .
H10A H 0.1378 0.2659 0.3309 0.028 Uiso 1 1 calc R . .
C107 C 0.5099(2) -0.1210(3) 0.1561(2) 0.0308(11) Uani 1 1 d . . .
H10B H 0.5535 -0.1418 0.1712 0.037 Uiso 1 1 calc R . .
C108 C 0.0974(2) 0.4555(3) 0.2639(2) 0.0267(10) Uani 1 1 d . . .
H10C H 0.1033 0.4896 0.2254 0.032 Uiso 1 1 calc R . .
C109 C 0.2278(2) 0.5028(3) 0.0831(2) 0.0260(10) Uani 1 1 d . . .
H10D H 0.2074 0.5428 0.0532 0.031 Uiso 1 1 calc R . .
C113 C 0.0782(2) 0.3565(3) 0.3790(2) 0.0284(11) Uani 1 1 d . . .
H11A H 0.0718 0.3226 0.4176 0.034 Uiso 1 1 calc R . .
C114 C 0.2260(2) 0.1174(3) -0.0724(2) 0.0311(11) Uani 1 1 d . . .
H11B H 0.2253 0.1658 -0.1018 0.037 Uiso 1 1 calc R . .
C115 C 0.4520(2) -0.1218(3) 0.1985(2) 0.0282(11) Uani 1 1 d . . .
H11C H 0.4574 -0.1423 0.2420 0.034 Uiso 1 1 calc R . .
C116 C 0.0483(2) 0.4406(3) 0.3742(2) 0.0308(11) Uani 1 1 d . . .
H11D H 0.0219 0.4636 0.4095 0.037 Uiso 1 1 calc R . .
C117 C 0.2273(3) -0.3550(3) 0.2545(2) 0.0339(12) Uani 1 1 d . . .
H11E H 0.2061 -0.4108 0.2602 0.041 Uiso 1 1 calc R . .
C121 C 0.3800(2) -0.0606(3) 0.1125(2) 0.0285(11) Uani 1 1 d . . .
H12A H 0.3367 -0.0399 0.0970 0.034 Uiso 1 1 calc R . .
C123 C 0.0493(2) -0.0523(3) 0.0036(2) 0.0292(11) Uani 1 1 d . . .
H12B H 0.0731 -0.0269 -0.0324 0.035 Uiso 1 1 calc R . .
C127 C 0.5032(2) -0.0894(3) 0.0917(2) 0.0340(12) Uani 1 1 d . . .
H12C H 0.5421 -0.0884 0.0633 0.041 Uiso 1 1 calc R . .
C129 C 0.0308(2) -0.0667(3) 0.1226(3) 0.0408(13) Uani 1 1 d . . .
H12D H 0.0419 -0.0509 0.1663 0.049 Uiso 1 1 calc R . .
C132 C 0.2725(2) 0.0474(3) -0.0825(2) 0.0359(12) Uani 1 1 d . . .
H13A H 0.3039 0.0489 -0.1183 0.043 Uiso 1 1 calc R . .
C134 C 0.4384(3) -0.0592(3) 0.0699(2) 0.0338(11) Uani 1 1 d . . .
H13B H 0.4334 -0.0378 0.0265 0.041 Uiso 1 1 calc R . .
C140 C -0.0225(3) -0.1278(3) 0.1092(4) 0.0590(17) Uani 1 1 d . . .
H14A H -0.0469 -0.1539 0.1445 0.071 Uiso 1 1 calc R . .
C142 C -0.0047(2) -0.1131(3) -0.0078(3) 0.0462(15) Uani 1 1 d . . .
H14B H -0.0167 -0.1283 -0.0514 0.055 Uiso 1 1 calc R . .
C145 C -0.0403(3) -0.1508(3) 0.0440(4) 0.0601(18) Uani 1 1 d . . .
H14C H -0.0763 -0.1918 0.0358 0.072 Uiso 1 1 calc R . .
O1 O 0.08898(16) 0.8398(2) 0.39375(15) 0.0395(8) Uani 1 1 d . . .
C125 C 0.1298(2) 0.8856(3) 0.4432(2) 0.0357(12) Uani 1 1 d . . .
H12E H 0.1028 0.8910 0.4842 0.043 Uiso 1 1 calc R . .
H12F H 0.1415 0.9455 0.4277 0.043 Uiso 1 1 calc R . .
C131 C 0.0251(2) 0.8841(3) 0.3787(2) 0.0411(13) Uani 1 1 d . . .
H13C H 0.0345 0.9456 0.3657 0.049 Uiso 1 1 calc R . .
H13D H -0.0052 0.8849 0.4178 0.049 Uiso 1 1 calc R . .
C138 C 0.1960(2) 0.8330(4) 0.4557(2) 0.0492(14) Uani 1 1 d . . .
H13E H 0.2237 0.8625 0.4894 0.074 Uiso 1 1 calc R . .
H13F H 0.2228 0.8290 0.4151 0.074 Uiso 1 1 calc R . .
H13G H 0.1839 0.7737 0.4706 0.074 Uiso 1 1 calc R . .
C144 C -0.0110(3) 0.8351(4) 0.3226(3) 0.0655(17) Uani 1 1 d . . .
H14D H -0.0548 0.8644 0.3121 0.098 Uiso 1 1 calc R . .
H14E H -0.0201 0.7742 0.3358 0.098 Uiso 1 1 calc R . .
H14F H 0.0190 0.8354 0.2838 0.098 Uiso 1 1 calc R . .
H1 H 0.187(3) 0.023(4) 0.335(3) 0.13(2) Uiso 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P1 C48 1.755(4) . ?
P1 H1 1.39(6) . ?
N2 C48 1.376(4) . ?
N2 C8 1.400(4) . ?
N2 C28 1.442(4) . ?
N4 C48 1.374(4) . ?
N4 C29 1.397(4) . ?
N4 C30 1.442(4) . ?
C2 C6 1.391(5) . ?
C2 C23 1.393(5) . ?
C2 H2A 0.9300 . ?
C4 C47 1.379(5) . ?
C4 C15 1.383(5) . ?
C4 C71 1.534(5) . ?
C6 C37 1.397(5) . ?
C6 C89 1.507(5) . ?
C7 C20 1.387(5) . ?
C7 C30 1.400(5) . ?
C7 C88 1.521(5) . ?
C8 C29 1.345(5) . ?
C8 H8A 0.9300 . ?
C11 C77 1.382(5) . ?
C11 C55 1.388(5) . ?
C11 C71 1.534(5) . ?
C15 C57 1.398(5) . ?
C15 H15A 0.9300 . ?
C20 C62 1.392(5) . ?
C20 H20A 0.9300 . ?
C23 C28 1.403(5) . ?
C23 C71 1.537(5) . ?
C25 C27 1.388(5) . ?
C25 C92 1.399(5) . ?
C25 C72 1.541(5) . ?
C26 C78 1.376(5) . ?
C26 C57 1.377(5) . ?
C26 H26A 0.9300 . ?
C27 C84 1.376(5) . ?
C27 H27A 0.9300 . ?
C28 C33 1.396(5) . ?
C29 H29A 0.9300 . ?
C30 C85 1.403(5) . ?
C33 C37 1.400(5) . ?
C33 C72 1.520(5) . ?
C34 C108 1.381(5) . ?
C34 C102 1.396(5) . ?
C34 C86 1.527(5) . ?
C35 C85 1.393(5) . ?
C35 C62 1.395(5) . ?
C35 H35A 0.9300 . ?
C37 H37A 0.9300 . ?
C38 C50 1.384(5) . ?
C38 C75 1.393(5) . ?
C38 C86 1.530(5) . ?
C44 C62 1.508(5) . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C45 C58 1.380(5) . ?
C45 C55 1.398(5) . ?
C45 H45A 0.9300 . ?
C47 C78 1.396(5) . ?
C47 H47A 0.9300 . ?
C49 C123 1.391(6) . ?
C49 C129 1.407(6) . ?
C49 C88 1.532(5) . ?
C50 C70 1.381(5) . ?
C50 H50A 0.9300 . ?
C53 C97 1.375(5) . ?
C53 C74 1.397(5) . ?
C53 C88 1.533(5) . ?
C55 H55A 0.9300 . ?
C57 H57A 0.9300 . ?
C58 C67 1.383(5) . ?
C58 H58A 0.9300 . ?
C63 C121 1.377(5) . ?
C63 C115 1.402(5) . ?
C63 C72 1.517(5) . ?
C67 C77 1.379(5) . ?
C67 H67A 0.9300 . ?
C70 C83 1.385(5) . ?
C70 H70A 0.9300 . ?
C71 H71A 0.9800 . ?
C72 H72A 0.9800 . ?
C74 C91 1.388(6) . ?
C74 H74A 0.9300 . ?
C75 C109 1.394(5) . ?
C75 H75A 0.9300 . ?
C77 H77A 0.9300 . ?
C78 H78A 0.9300 . ?
C79 C116 1.368(6) . ?
C79 C108 1.405(6) . ?
C79 H79A 0.9300 . ?
C81 C92 1.375(5) . ?
C81 C117 1.390(6) . ?
C81 H81A 0.9300 . ?
C83 C109 1.388(5) . ?
C83 H83A 0.9300 . ?
C84 C117 1.372(6) . ?
C84 H84A 0.9300 . ?
C85 C86 1.535(5) . ?
C86 H86A 0.9800 . ?
C88 H88A 0.9800 . ?
C89 H89A 0.9600 . ?
C89 H89B 0.9600 . ?
C89 H89C 0.9600 . ?
C91 C132 1.382(6) . ?
C91 H91A 0.9300 . ?
C92 H92A 0.9300 . ?
C97 C114 1.388(5) . ?
C97 H97A 0.9300 . ?
C102 C113 1.379(5) . ?
C102 H10A 0.9300 . ?
C107 C127 1.377(6) . ?
C107 C115 1.385(5) . ?
C107 H10B 0.9300 . ?
C108 H10C 0.9300 . ?
C109 H10D 0.9300 . ?
C113 C116 1.378(6) . ?
C113 H11A 0.9300 . ?
C114 C132 1.380(6) . ?
C114 H11B 0.9300 . ?
C115 H11C 0.9300 . ?
C116 H11D 0.9300 . ?
C117 H11E 0.9300 . ?
C121 C134 1.393(6) . ?
C121 H12A 0.9300 . ?
C123 C142 1.384(6) . ?
C123 H12B 0.9300 . ?
C127 C134 1.378(6) . ?
C127 H12C 0.9300 . ?
C129 C140 1.386(6) . ?
C129 H12D 0.9300 . ?
C132 H13A 0.9300 . ?
C134 H13B 0.9300 . ?
C140 C145 1.390(8) . ?
C140 H14A 0.9300 . ?
C142 C145 1.356(7) . ?
C142 H14B 0.9300 . ?
C145 H14C 0.9300 . ?
O1 C131 1.410(5) . ?
O1 C125 1.428(5) . ?
C125 C138 1.499(6) . ?
C125 H12E 0.9700 . ?
C125 H12F 0.9700 . ?
C131 C144 1.503(6) . ?
C131 H13C 0.9700 . ?
C131 H13D 0.9700 . ?
C138 H13E 0.9600 . ?
C138 H13F 0.9600 . ?
C138 H13G 0.9600 . ?
C144 H14D 0.9600 . ?
C144 H14E 0.9600 . ?
C144 H14F 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
C48 P1 H1 97(3) . . ?
C48 N2 C8 110.2(3) . . ?
C48 N2 C28 124.4(3) . . ?
C8 N2 C28 124.9(3) . . ?
C48 N4 C29 110.6(3) . . ?
C48 N4 C30 124.3(3) . . ?
C29 N4 C30 124.6(3) . . ?
C6 C2 C23 122.6(3) . . ?
C6 C2 H2A 118.7 . . ?
C23 C2 H2A 118.7 . . ?
C47 C4 C15 118.9(3) . . ?
C47 C4 C71 121.1(3) . . ?
C15 C4 C71 120.0(3) . . ?
C2 C6 C37 117.8(3) . . ?
C2 C6 C89 121.6(3) . . ?
C37 C6 C89 120.6(3) . . ?
C20 C7 C30 117.7(3) . . ?
C20 C7 C88 121.6(3) . . ?
C30 C7 C88 120.5(3) . . ?
C29 C8 N2 107.5(3) . . ?
C29 C8 H8A 126.2 . . ?
N2 C8 H8A 126.2 . . ?
C77 C11 C55 118.3(3) . . ?
C77 C11 C71 117.8(3) . . ?
C55 C11 C71 123.8(3) . . ?
C4 C15 C57 120.6(4) . . ?
C4 C15 H15A 119.7 . . ?
C57 C15 H15A 119.7 . . ?
C7 C20 C62 122.5(4) . . ?
C7 C20 H20A 118.7 . . ?
C62 C20 H20A 118.7 . . ?
C2 C23 C28 117.8(3) . . ?
C2 C23 C71 121.4(3) . . ?
C28 C23 C71 120.8(3) . . ?
C27 C25 C92 117.9(4) . . ?
C27 C25 C72 123.3(4) . . ?
C92 C25 C72 118.8(3) . . ?
C78 C26 C57 119.5(4) . . ?
C78 C26 H26A 120.2 . . ?
C57 C26 H26A 120.2 . . ?
C84 C27 C25 121.1(4) . . ?
C84 C27 H27A 119.4 . . ?
C25 C27 H27A 119.4 . . ?
C33 C28 C23 121.7(3) . . ?
C33 C28 N2 118.8(3) . . ?
C23 C28 N2 119.5(3) . . ?
C8 C29 N4 107.1(3) . . ?
C8 C29 H29A 126.5 . . ?
N4 C29 H29A 126.5 . . ?
C7 C30 C85 122.0(3) . . ?
C7 C30 N4 119.1(3) . . ?
C85 C30 N4 118.9(3) . . ?
C28 C33 C37 118.1(3) . . ?
C28 C33 C72 121.8(3) . . ?
C37 C33 C72 120.0(3) . . ?
C108 C34 C102 117.9(4) . . ?
C108 C34 C86 124.3(3) . . ?
C102 C34 C86 117.7(3) . . ?
C85 C35 C62 122.1(3) . . ?
C85 C35 H35A 119.0 . . ?
C62 C35 H35A 119.0 . . ?
C6 C37 C33 122.0(3) . . ?
C6 C37 H37A 119.0 . . ?
C33 C37 H37A 119.0 . . ?
C50 C38 C75 118.0(4) . . ?
C50 C38 C86 119.6(3) . . ?
C75 C38 C86 122.4(3) . . ?
C62 C44 H44A 109.5 . . ?
C62 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C62 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C58 C45 C55 120.2(4) . . ?
C58 C45 H45A 119.9 . . ?
C55 C45 H45A 119.9 . . ?
C4 C47 C78 120.5(4) . . ?
C4 C47 H47A 119.8 . . ?
C78 C47 H47A 119.8 . . ?
N4 C48 N2 104.6(3) . . ?
N4 C48 P1 126.6(3) . . ?
N2 C48 P1 128.8(3) . . ?
C123 C49 C129 119.4(4) . . ?
C123 C49 C88 123.0(4) . . ?
C129 C49 C88 117.6(4) . . ?
C70 C50 C38 122.0(4) . . ?
C70 C50 H50A 119.0 . . ?
C38 C50 H50A 119.0 . . ?
C97 C53 C74 118.7(4) . . ?
C97 C53 C88 124.0(3) . . ?
C74 C53 C88 117.2(3) . . ?
C11 C55 C45 120.2(4) . . ?
C11 C55 H55A 119.9 . . ?
C45 C55 H55A 119.9 . . ?
C26 C57 C15 120.1(4) . . ?
C26 C57 H57A 120.0 . . ?
C15 C57 H57A 120.0 . . ?
C45 C58 C67 119.9(4) . . ?
C45 C58 H58A 120.1 . . ?
C67 C58 H58A 120.1 . . ?
C20 C62 C35 118.0(3) . . ?
C20 C62 C44 120.4(3) . . ?
C35 C62 C44 121.7(3) . . ?
C121 C63 C115 117.5(4) . . ?
C121 C63 C72 120.2(4) . . ?
C115 C63 C72 122.3(4) . . ?
C77 C67 C58 119.4(4) . . ?
C77 C67 H67A 120.3 . . ?
C58 C67 H67A 120.3 . . ?
C50 C70 C83 120.2(4) . . ?
C50 C70 H70A 119.9 . . ?
C83 C70 H70A 119.9 . . ?
C4 C71 C11 108.1(3) . . ?
C4 C71 C23 112.1(3) . . ?
C11 C71 C23 116.2(3) . . ?
C4 C71 H71A 106.6 . . ?
C11 C71 H71A 106.6 . . ?
C23 C71 H71A 106.6 . . ?
C63 C72 C33 112.1(3) . . ?
C63 C72 C25 114.4(3) . . ?
C33 C72 C25 110.4(3) . . ?
C63 C72 H72A 106.5 . . ?
C33 C72 H72A 106.5 . . ?
C25 C72 H72A 106.5 . . ?
C91 C74 C53 120.1(4) . . ?
C91 C74 H74A 119.9 . . ?
C53 C74 H74A 119.9 . . ?
C38 C75 C109 120.2(4) . . ?
C38 C75 H75A 119.9 . . ?
C109 C75 H75A 119.9 . . ?
C67 C77 C11 122.0(4) . . ?
C67 C77 H77A 119.0 . . ?
C11 C77 H77A 119.0 . . ?
C26 C78 C47 120.4(4) . . ?
C26 C78 H78A 119.8 . . ?
C47 C78 H78A 119.8 . . ?
C116 C79 C108 120.3(4) . . ?
C116 C79 H79A 119.8 . . ?
C108 C79 H79A 119.8 . . ?
C92 C81 C117 119.9(4) . . ?
C92 C81 H81A 120.1 . . ?
C117 C81 H81A 120.1 . . ?
C70 C83 C109 118.6(4) . . ?
C70 C83 H83A 120.7 . . ?
C109 C83 H83A 120.7 . . ?
C117 C84 C27 120.4(4) . . ?
C117 C84 H84A 119.8 . . ?
C27 C84 H84A 119.8 . . ?
C35 C85 C30 117.7(3) . . ?
C35 C85 C86 121.6(3) . . ?
C30 C85 C86 120.7(3) . . ?
C34 C86 C38 116.4(3) . . ?
C34 C86 C85 111.4(3) . . ?
C38 C86 C85 110.2(3) . . ?
C34 C86 H86A 106.0 . . ?
C38 C86 H86A 106.0 . . ?
C85 C86 H86A 106.0 . . ?
C7 C88 C49 112.5(3) . . ?
C7 C88 C53 111.4(3) . . ?
C49 C88 C53 110.9(3) . . ?
C7 C88 H88A 107.2 . . ?
C49 C88 H88A 107.2 . . ?
C53 C88 H88A 107.2 . . ?
C6 C89 H89A 109.5 . . ?
C6 C89 H89B 109.5 . . ?
H89A C89 H89B 109.5 . . ?
C6 C89 H89C 109.5 . . ?
H89A C89 H89C 109.5 . . ?
H89B C89 H89C 109.5 . . ?
C132 C91 C74 120.4(4) . . ?
C132 C91 H91A 119.8 . . ?
C74 C91 H91A 119.8 . . ?
C81 C92 C25 121.0(4) . . ?
C81 C92 H92A 119.5 . . ?
C25 C92 H92A 119.5 . . ?
C53 C97 C114 121.2(4) . . ?
C53 C97 H97A 119.4 . . ?
C114 C97 H97A 119.4 . . ?
C113 C102 C34 121.3(4) . . ?
C113 C102 H10A 119.3 . . ?
C34 C102 H10A 119.3 . . ?
C127 C107 C115 120.1(4) . . ?
C127 C107 H10B 119.9 . . ?
C115 C107 H10B 119.9 . . ?
C34 C108 C79 120.5(4) . . ?
C34 C108 H10C 119.7 . . ?
C79 C108 H10C 119.7 . . ?
C83 C109 C75 121.0(4) . . ?
C83 C109 H10D 119.5 . . ?
C75 C109 H10D 119.5 . . ?
C116 C113 C102 120.2(4) . . ?
C116 C113 H11A 119.9 . . ?
C102 C113 H11A 119.9 . . ?
C132 C114 C97 119.8(4) . . ?
C132 C114 H11B 120.1 . . ?
C97 C114 H11B 120.1 . . ?
C107 C115 C63 121.3(4) . . ?
C107 C115 H11C 119.3 . . ?
C63 C115 H11C 119.3 . . ?
C79 C116 C113 119.7(4) . . ?
C79 C116 H11D 120.2 . . ?
C113 C116 H11D 120.2 . . ?
C84 C117 C81 119.7(4) . . ?
C84 C117 H11E 120.2 . . ?
C81 C117 H11E 120.2 . . ?
C63 C121 C134 121.2(4) . . ?
C63 C121 H12A 119.4 . . ?
C134 C121 H12A 119.4 . . ?
C142 C123 C49 120.3(5) . . ?
C142 C123 H12B 119.8 . . ?
C49 C123 H12B 119.8 . . ?
C107 C127 C134 119.3(4) . . ?
C107 C127 H12C 120.3 . . ?
C134 C127 H12C 120.3 . . ?
C140 C129 C49 118.5(5) . . ?
C140 C129 H12D 120.7 . . ?
C49 C129 H12D 120.7 . . ?
C114 C132 C91 119.7(4) . . ?
C114 C132 H13A 120.2 . . ?
C91 C132 H13A 120.2 . . ?
C127 C134 C121 120.5(4) . . ?
C127 C134 H13B 119.8 . . ?
C121 C134 H13B 119.8 . . ?
C129 C140 C145 121.3(5) . . ?
C129 C140 H14A 119.3 . . ?
C145 C140 H14A 119.3 . . ?
C145 C142 C123 120.8(5) . . ?
C145 C142 H14B 119.6 . . ?
C123 C142 H14B 119.6 . . ?
C142 C145 C140 119.6(5) . . ?
C142 C145 H14C 120.2 . . ?
C140 C145 H14C 120.2 . . ?
C131 O1 C125 112.8(3) . . ?
O1 C125 C138 108.5(4) . . ?
O1 C125 H12E 110.0 . . ?
C138 C125 H12E 110.0 . . ?
O1 C125 H12F 110.0 . . ?
C138 C125 H12F 110.0 . . ?
H12E C125 H12F 108.4 . . ?
O1 C131 C144 108.7(4) . . ?
O1 C131 H13C 109.9 . . ?
C144 C131 H13C 109.9 . . ?
O1 C131 H13D 109.9 . . ?
C144 C131 H13D 109.9 . . ?
H13C C131 H13D 108.3 . . ?
C125 C138 H13E 109.5 . . ?
C125 C138 H13F 109.5 . . ?
H13E C138 H13F 109.5 . . ?
C125 C138 H13G 109.5 . . ?
H13E C138 H13G 109.5 . . ?
H13F C138 H13G 109.5 . . ?
C131 C144 H14D 109.5 . . ?
C131 C144 H14E 109.5 . . ?
H14D C144 H14E 109.5 . . ?
C131 C144 H14F 109.5 . . ?
H14D C144 H14F 109.5 . . ?
H14E C144 H14F 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
C23 C2 C6 C37 0.1(5) . . . . ?
C23 C2 C6 C89 -178.7(3) . . . . ?
C48 N2 C8 C29 1.3(4) . . . . ?
C28 N2 C8 C29 173.4(3) . . . . ?
C47 C4 C15 C57 1.2(5) . . . . ?
C71 C4 C15 C57 -179.0(3) . . . . ?
C30 C7 C20 C62 -0.1(5) . . . . ?
C88 C7 C20 C62 -176.0(3) . . . . ?
C6 C2 C23 C28 -0.7(5) . . . . ?
C6 C2 C23 C71 175.7(3) . . . . ?
C92 C25 C27 C84 1.1(6) . . . . ?
C72 C25 C27 C84 -179.1(4) . . . . ?
C2 C23 C28 C33 0.2(5) . . . . ?
C71 C23 C28 C33 -176.3(3) . . . . ?
C2 C23 C28 N2 179.4(3) . . . . ?
C71 C23 C28 N2 2.9(5) . . . . ?
C48 N2 C28 C33 91.3(4) . . . . ?
C8 N2 C28 C33 -79.7(4) . . . . ?
C48 N2 C28 C23 -88.0(4) . . . . ?
C8 N2 C28 C23 101.0(4) . . . . ?
N2 C8 C29 N4 -0.1(4) . . . . ?
C48 N4 C29 C8 -1.1(4) . . . . ?
C30 N4 C29 C8 171.6(3) . . . . ?
C20 C7 C30 C85 0.2(5) . . . . ?
C88 C7 C30 C85 176.1(3) . . . . ?
C20 C7 C30 N4 179.9(3) . . . . ?
C88 C7 C30 N4 -4.2(5) . . . . ?
C48 N4 C30 C7 -92.4(4) . . . . ?
C29 N4 C30 C7 95.9(4) . . . . ?
C48 N4 C30 C85 87.4(4) . . . . ?
C29 N4 C30 C85 -84.4(4) . . . . ?
C23 C28 C33 C37 1.0(5) . . . . ?
N2 C28 C33 C37 -178.3(3) . . . . ?
C23 C28 C33 C72 -179.5(3) . . . . ?
N2 C28 C33 C72 1.2(5) . . . . ?
C2 C6 C37 C33 1.1(5) . . . . ?
C89 C6 C37 C33 179.9(3) . . . . ?
C28 C33 C37 C6 -1.6(5) . . . . ?
C72 C33 C37 C6 178.9(3) . . . . ?
C15 C4 C47 C78 -0.1(5) . . . . ?
C71 C4 C47 C78 -179.9(3) . . . . ?
C29 N4 C48 N2 1.9(4) . . . . ?
C30 N4 C48 N2 -170.8(3) . . . . ?
C29 N4 C48 P1 -177.9(3) . . . . ?
C30 N4 C48 P1 9.4(5) . . . . ?
C8 N2 C48 N4 -1.9(4) . . . . ?
C28 N2 C48 N4 -174.1(3) . . . . ?
C8 N2 C48 P1 177.8(3) . . . . ?
C28 N2 C48 P1 5.7(5) . . . . ?
C75 C38 C50 C70 0.4(6) . . . . ?
C86 C38 C50 C70 178.5(3) . . . . ?
C77 C11 C55 C45 0.3(6) . . . . ?
C71 C11 C55 C45 -175.6(3) . . . . ?
C58 C45 C55 C11 0.7(6) . . . . ?
C78 C26 C57 C15 -1.8(6) . . . . ?
C4 C15 C57 C26 -0.3(6) . . . . ?
C55 C45 C58 C67 -1.0(6) . . . . ?
C7 C20 C62 C35 -0.8(5) . . . . ?
C7 C20 C62 C44 -179.8(3) . . . . ?
C85 C35 C62 C20 1.8(5) . . . . ?
C85 C35 C62 C44 -179.2(3) . . . . ?
C45 C58 C67 C77 0.2(6) . . . . ?
C38 C50 C70 C83 0.9(6) . . . . ?
C47 C4 C71 C11 133.0(4) . . . . ?
C15 C4 C71 C11 -46.8(4) . . . . ?
C47 C4 C71 C23 -97.7(4) . . . . ?
C15 C4 C71 C23 82.5(4) . . . . ?
C77 C11 C71 C4 -58.1(4) . . . . ?
C55 C11 C71 C4 117.8(4) . . . . ?
C77 C11 C71 C23 175.0(3) . . . . ?
C55 C11 C71 C23 -9.1(5) . . . . ?
C2 C23 C71 C4 -17.6(5) . . . . ?
C28 C23 C71 C4 158.8(3) . . . . ?
C2 C23 C71 C11 107.4(4) . . . . ?
C28 C23 C71 C11 -76.2(4) . . . . ?
C121 C63 C72 C33 -127.4(4) . . . . ?
C115 C63 C72 C33 52.2(5) . . . . ?
C121 C63 C72 C25 105.9(4) . . . . ?
C115 C63 C72 C25 -74.5(5) . . . . ?
C28 C33 C72 C63 93.8(4) . . . . ?
C37 C33 C72 C63 -86.7(4) . . . . ?
C28 C33 C72 C25 -137.4(3) . . . . ?
C37 C33 C72 C25 42.1(4) . . . . ?
C27 C25 C72 C63 14.3(5) . . . . ?
C92 C25 C72 C63 -166.0(3) . . . . ?
C27 C25 C72 C33 -113.3(4) . . . . ?
C92 C25 C72 C33 66.5(4) . . . . ?
C97 C53 C74 C91 0.6(6) . . . . ?
C88 C53 C74 C91 178.2(3) . . . . ?
C50 C38 C75 C109 -1.6(6) . . . . ?
C86 C38 C75 C109 -179.5(4) . . . . ?
C58 C67 C77 C11 0.9(6) . . . . ?
C55 C11 C77 C67 -1.1(6) . . . . ?
C71 C11 C77 C67 175.0(3) . . . . ?
C57 C26 C78 C47 3.0(6) . . . . ?
C4 C47 C78 C26 -2.0(6) . . . . ?
C50 C70 C83 C109 -1.0(6) . . . . ?
C25 C27 C84 C117 0.3(6) . . . . ?
C62 C35 C85 C30 -1.8(5) . . . . ?
C62 C35 C85 C86 175.9(3) . . . . ?
C7 C30 C85 C35 0.8(5) . . . . ?
N4 C30 C85 C35 -178.9(3) . . . . ?
C7 C30 C85 C86 -177.0(3) . . . . ?
N4 C30 C85 C86 3.3(5) . . . . ?
C108 C34 C86 C38 35.3(5) . . . . ?
C102 C34 C86 C38 -147.2(3) . . . . ?
C108 C34 C86 C85 -92.2(4) . . . . ?
C102 C34 C86 C85 85.3(4) . . . . ?
C50 C38 C86 C34 109.9(4) . . . . ?
C75 C38 C86 C34 -72.2(4) . . . . ?
C50 C38 C86 C85 -122.0(4) . . . . ?
C75 C38 C86 C85 55.9(5) . . . . ?
C35 C85 C86 C34 48.5(4) . . . . ?
C30 C85 C86 C34 -133.9(3) . . . . ?
C35 C85 C86 C38 -82.3(4) . . . . ?
C30 C85 C86 C38 95.3(4) . . . . ?
C20 C7 C88 C49 -31.6(5) . . . . ?
C30 C7 C88 C49 152.6(4) . . . . ?
C20 C7 C88 C53 93.8(4) . . . . ?
C30 C7 C88 C53 -82.0(4) . . . . ?
C123 C49 C88 C7 105.5(4) . . . . ?
C129 C49 C88 C7 -75.0(4) . . . . ?
C123 C49 C88 C53 -20.0(5) . . . . ?
C129 C49 C88 C53 159.4(3) . . . . ?
C97 C53 C88 C7 -24.3(5) . . . . ?
C74 C53 C88 C7 158.2(3) . . . . ?
C97 C53 C88 C49 101.9(4) . . . . ?
C74 C53 C88 C49 -75.6(4) . . . . ?
C53 C74 C91 C132 -0.3(6) . . . . ?
C117 C81 C92 C25 -0.7(6) . . . . ?
C27 C25 C92 C81 -0.9(6) . . . . ?
C72 C25 C92 C81 179.3(3) . . . . ?
C74 C53 C97 C114 -0.1(6) . . . . ?
C88 C53 C97 C114 -177.6(4) . . . . ?
C108 C34 C102 C113 0.2(6) . . . . ?
C86 C34 C102 C113 -177.4(3) . . . . ?
C102 C34 C108 C79 0.0(6) . . . . ?
C86 C34 C108 C79 177.5(4) . . . . ?
C116 C79 C108 C34 -0.1(6) . . . . ?
C70 C83 C109 C75 -0.1(6) . . . . ?
C38 C75 C109 C83 1.4(6) . . . . ?
C34 C102 C113 C116 -0.5(6) . . . . ?
C53 C97 C114 C132 -0.7(6) . . . . ?
C127 C107 C115 C63 1.1(6) . . . . ?
C121 C63 C115 C107 -1.2(6) . . . . ?
C72 C63 C115 C107 179.2(4) . . . . ?
C108 C79 C116 C113 -0.1(6) . . . . ?
C102 C113 C116 C79 0.4(6) . . . . ?
C27 C84 C117 C81 -2.0(6) . . . . ?
C92 C81 C117 C84 2.2(6) . . . . ?
C115 C63 C121 C134 0.8(6) . . . . ?
C72 C63 C121 C134 -179.6(4) . . . . ?
C129 C49 C123 C142 -1.0(6) . . . . ?
C88 C49 C123 C142 178.5(4) . . . . ?
C115 C107 C127 C134 -0.4(6) . . . . ?
C123 C49 C129 C140 1.4(6) . . . . ?
C88 C49 C129 C140 -178.1(4) . . . . ?
C97 C114 C132 C91 1.0(6) . . . . ?
C74 C91 C132 C114 -0.5(6) . . . . ?
C107 C127 C134 C121 0.0(6) . . . . ?
C63 C121 C134 C127 -0.2(6) . . . . ?
C49 C129 C140 C145 -1.0(7) . . . . ?
C49 C123 C142 C145 0.1(7) . . . . ?
C123 C142 C145 C140 0.3(8) . . . . ?
C129 C140 C145 C142 0.2(8) . . . . ?
C131 O1 C125 C138 179.7(4) . . . . ?
C125 O1 C131 C144 175.4(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         0.309
_refine_diff_density_min         -0.298
_refine_diff_density_rms         0.055
####################################################################### 
# 
# 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_compound2a
_database_code_depnum_ccdc_archive 'CCDC 1404599'
_audit_update_record             
;
2015-06-02 deposited with the CCDC.
2015-07-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_formula_sum            'C88 H72 B F4 N2 P'
_chemical_formula_weight         1275.26

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'
B B 0.0013 0.0007 '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'
N N 0.0061 0.0033 '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'
H H 0.0000 0.0000 '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                   13.7202(8)
_cell_length_b                   16.4329(11)
_cell_length_c                   19.0854(12)
_cell_angle_alpha                74.147(2)
_cell_angle_beta                 78.554(2)
_cell_angle_gamma                81.404(2)
_cell_volume                     4036.3(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9852
_cell_measurement_theta_min      2.34
_cell_measurement_theta_max      25.32

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.049
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1340
_exptl_absorpt_coefficient_mu    0.085
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6725
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(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  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            76788
_diffrn_reflns_av_R_equivalents  0.0527
_diffrn_reflns_av_sigmaI/netI    0.0444
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.12
_diffrn_reflns_theta_max         25.00
_reflns_number_total             14228
_reflns_number_gt                10958
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_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)+(0.0718P)²+2.4083P] 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         14228
_refine_ls_number_parameters     869
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0727
_refine_ls_R_factor_gt           0.0559
_refine_ls_wR_factor_ref         0.1498
_refine_ls_wR_factor_gt          0.1420
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_restrained_S_all      1.072
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
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 -0.050 0.000 0.500 959 355 ' '
2 0.112 0.706 0.778 9 1 ' '
3 0.888 0.294 0.222 10 1 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          
;PROBLEM: VERY LARGE Solvent Accessible VOID(S) in Structure   ! 
RESPONSE: During the 
refinement of the structure, electron density peaks were located 
that were believed to be highly disordered 
solvent molecules (possibly tetrahydrofuran). Attempts 
made to model the solvent molecule were not successful. 
The SQUEEZE option in PLATON (Spek, 2009) indicated there was a 
large solvent cavity 921.1 Ang^3. In the final cycles of refinement, 
this contribution (325) to the 
electron density was removed from the observed data. The 
density, the F(000) value, the molecular weight and the formula are 
given without taking into account the results obtained with the 
SQUEEZE option PLATON (Spek, 2009). Similar treatments of disordered 
solvent molecules were carried out by Stähler et al. (2001), 
Cox et al. (2003), Mohamed et al. (2003) and Athimoolam et al. (2005). 
References: 
  
Spek, A. L. (2009). Acta Cryst. D65, 148--155.
  
Athimoolam, S., Kumar, J., Ramakrishnan, V. & Rajaram, R.K. (2005). 
Acta Cryst. E61, m2014-m2017. 
  
Cox, J.P., Kumarasammy, Y., Nahar, L., Sarkar D.S. & Shoeb, M. 
(2003). Acta Cryst. E59, o975-o977. 
  
Mohamed, A.A., Krause Bauer, A.J., Bruce, E.A. & Bruce M.R.M. 
(2003). Acta Cryst. C59, m84-m86. 
  
Stahler, R., Nather, C. & Bensch, W. (2001). Acta Cryst. 
C57, 26-27.
;
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 0.69371(4) 0.61407(3) 0.14401(3) 0.01493(13) Uani 1 1 d . . .
N2 N 0.64550(12) 0.65861(10) 0.28106(9) 0.0133(4) Uani 1 1 d . . .
N3 N 0.67928(12) 0.76855(10) 0.19076(9) 0.0136(4) Uani 1 1 d . . .
F4 F 0.60155(16) 0.22774(11) 0.25593(9) 0.0670(6) Uani 1 1 d . . .
C5 C 0.63966(15) 0.84260(12) 0.06821(11) 0.0145(4) Uani 1 1 d . . .
C6 C 0.68377(14) 0.68228(13) 0.20799(11) 0.0130(4) Uani 1 1 d . . .
C7 C 0.90693(15) 0.55173(13) 0.14856(11) 0.0165(4) Uani 1 1 d . . .
C8 C 0.52497(15) 0.55272(13) 0.33471(11) 0.0145(4) Uani 1 1 d . . .
C9 C 0.49731(15) 0.48124(13) 0.38952(11) 0.0163(4) Uani 1 1 d . . .
H9A H 0.4320 0.4650 0.3954 0.020 Uiso 1 1 calc R . .
C67 C 0.62091(15) 0.57542(13) 0.32800(11) 0.0147(4) Uani 1 1 d . . .
C68 C 0.61742(15) 0.72989(13) 0.30862(12) 0.0172(5) Uani 1 1 d . . .
H68A H 0.5889 0.7304 0.3581 0.021 Uiso 1 1 calc R . .
C69 C 0.48016(15) 0.81907(13) 0.02985(11) 0.0161(4) Uani 1 1 d . . .
C70 C 0.82573(15) 0.57820(13) 0.09968(11) 0.0158(4) Uani 1 1 d . . .
C71 C 0.66826(15) 0.89345(13) -0.00172(11) 0.0158(4) Uani 1 1 d . . .
H71A H 0.6241 0.9058 -0.0367 0.019 Uiso 1 1 calc R . .
C72 C 0.86156(15) 0.64626(13) 0.02921(11) 0.0165(4) Uani 1 1 d . . .
C73 C 0.56210(16) 0.43252(13) 0.43630(11) 0.0175(5) Uani 1 1 d . . .
C74 C 0.70788(15) 0.82380(12) 0.11784(11) 0.0139(4) Uani 1 1 d . . .
C75 C 0.45765(15) 0.55305(13) 0.22030(11) 0.0166(5) Uani 1 1 d . . .
C76 C 0.63793(15) 0.79796(14) 0.25254(11) 0.0167(4) Uani 1 1 d . . .
H76A H 0.6262 0.8557 0.2548 0.020 Uiso 1 1 calc R . .
C77 C 0.79653(15) 0.50181(13) 0.07800(12) 0.0167(4) Uani 1 1 d . . .
C78 C 0.53238(15) 0.81715(13) 0.09412(11) 0.0155(4) Uani 1 1 d . . .
H78A H 0.5375 0.7569 0.1243 0.019 Uiso 1 1 calc R . .
C79 C 0.79700(15) 0.86177(13) 0.10236(12) 0.0159(4) Uani 1 1 d . . .
C80 C 0.68964(15) 0.52727(13) 0.37229(11) 0.0168(5) Uani 1 1 d . . .
C81 C 0.76205(15) 0.43129(13) 0.13280(12) 0.0193(5) Uani 1 1 d . . .
H81A H 0.7585 0.4299 0.1833 0.023 Uiso 1 1 calc R . .
C82 C 0.47365(15) 0.87100(13) 0.14546(11) 0.0163(4) Uani 1 1 d . . .
C83 C 0.45361(15) 0.59899(13) 0.28087(11) 0.0157(4) Uani 1 1 d . . .
H83A H 0.4777 0.6560 0.2558 0.019 Uiso 1 1 calc R . .
C84 C 0.93325(15) 0.61043(14) 0.18060(12) 0.0182(5) Uani 1 1 d . . .
H84A H 0.8939 0.6635 0.1783 0.022 Uiso 1 1 calc R . .
C85 C 0.39343(15) 0.83975(14) 0.19836(11) 0.0181(5) Uani 1 1 d . . .
H85A H 0.3743 0.7855 0.2015 0.022 Uiso 1 1 calc R . .
C86 C 0.34771(15) 0.61505(14) 0.32088(11) 0.0181(5) Uani 1 1 d . . .
C87 C 0.40100(16) 0.87848(14) 0.00997(12) 0.0192(5) Uani 1 1 d . . .
H87A H 0.3762 0.9192 0.0379 0.023 Uiso 1 1 calc R . .
C88 C 0.79460(16) 0.69839(14) -0.01373(12) 0.0205(5) Uani 1 1 d . . .
H88A H 0.7249 0.6978 0.0042 0.025 Uiso 1 1 calc R . .
C89 C 0.99590(16) 0.70275(14) -0.06657(12) 0.0209(5) Uani 1 1 d . . .
H89A H 1.0655 0.7043 -0.0844 0.025 Uiso 1 1 calc R . .
C90 C 0.42753(16) 0.59947(15) 0.15398(12) 0.0212(5) Uani 1 1 d . . .
H90A H 0.4057 0.6583 0.1475 0.025 Uiso 1 1 calc R . .
C91 C 0.87128(16) 0.47386(14) 0.37939(12) 0.0210(5) Uani 1 1 d . . .
C92 C 0.49823(16) 0.95158(14) 0.14113(12) 0.0209(5) Uani 1 1 d . . .
H92A H 0.5518 0.9745 0.1047 0.025 Uiso 1 1 calc R . .
C10 C 0.82086(15) 0.91277(13) 0.03095(12) 0.0176(5) Uani 1 1 d . . .
H10A H 0.8813 0.9390 0.0182 0.021 Uiso 1 1 calc R . .
C11 C 0.80367(15) 0.50065(14) 0.00423(12) 0.0196(5) Uani 1 1 d . . .
H11A H 0.8278 0.5473 -0.0339 0.023 Uiso 1 1 calc R . .
C12 C 0.96350(16) 0.64958(14) 0.00208(12) 0.0190(5) Uani 1 1 d . . .
H12A H 1.0110 0.6154 0.0306 0.023 Uiso 1 1 calc R . .
C13 C 0.65782(16) 0.45613(14) 0.42635(11) 0.0186(5) Uani 1 1 d . . .
H13A H 0.7030 0.4227 0.4574 0.022 Uiso 1 1 calc R . .
C14 C 0.97095(15) 0.82635(13) 0.14420(12) 0.0171(5) Uani 1 1 d . . .
C15 C 0.85069(16) 0.94662(14) 0.17539(13) 0.0220(5) Uani 1 1 d . . .
C16 C 1.01675(16) 0.80555(14) 0.07915(13) 0.0217(5) Uani 1 1 d . . .
H16A H 0.9783 0.8090 0.0420 0.026 Uiso 1 1 calc R . .
C17 C 0.96591(16) 0.47456(14) 0.15325(12) 0.0216(5) Uani 1 1 d . . .
H17A H 0.9497 0.4337 0.1317 0.026 Uiso 1 1 calc R . .
C18 C 0.79833(15) 0.61971(14) 0.40205(12) 0.0210(5) Uani 1 1 d . . .
C19 C 0.48883(16) 0.46692(14) 0.22842(12) 0.0218(5) Uani 1 1 d . . .
H19A H 0.5103 0.4340 0.2730 0.026 Uiso 1 1 calc R . .
C41 C 0.79554(15) 0.55199(14) 0.36209(12) 0.0198(5) Uani 1 1 d . . .
H41A H 0.8141 0.5792 0.3083 0.024 Uiso 1 1 calc R . .
C42 C 0.86063(15) 0.85818(13) 0.16075(11) 0.0162(4) Uani 1 1 d . . .
H42A H 0.8311 0.8188 0.2075 0.019 Uiso 1 1 calc R . .
C43 C 0.76044(15) 0.92700(13) -0.02224(11) 0.0165(4) Uani 1 1 d . . .
C44 C 0.94429(16) 0.47003(15) 0.42124(12) 0.0249(5) Uani 1 1 d . . .
H44A H 0.9467 0.5162 0.4417 0.030 Uiso 1 1 calc R . .
C45 C 0.34106(17) 0.88698(15) 0.24666(13) 0.0256(5) Uani 1 1 d . . .
H45A H 0.2869 0.8645 0.2827 0.031 Uiso 1 1 calc R . .
C46 C 0.35714(17) 0.87954(14) -0.05006(12) 0.0228(5) Uani 1 1 d . . .
H46A H 0.3022 0.9202 -0.0621 0.027 Uiso 1 1 calc R . .
C47 C 0.92861(17) 0.75315(14) -0.10913(12) 0.0239(5) Uani 1 1 d . . .
H47A H 0.9515 0.7886 -0.1562 0.029 Uiso 1 1 calc R . .
C48 C 0.79357(17) 0.97931(14) -0.09911(12) 0.0228(5) Uani 1 1 d . . .
H48A H 0.8599 0.9968 -0.1025 0.034 Uiso 1 1 calc R . .
H48B H 0.7458 1.0298 -0.1104 0.034 Uiso 1 1 calc R . .
H48C H 0.7966 0.9453 -0.1346 0.034 Uiso 1 1 calc R . .
C49 C 1.02954(17) 0.81794(14) 0.19890(13) 0.0240(5) Uani 1 1 d . . .
H49A H 0.9992 0.8312 0.2442 0.029 Uiso 1 1 calc R . .
C50 C 0.82705(17) 0.75143(15) -0.08225(12) 0.0254(5) Uani 1 1 d . . .
H50A H 0.7798 0.7865 -0.1106 0.031 Uiso 1 1 calc R . .
C51 C 0.73315(16) 0.36368(14) 0.11452(13) 0.0238(5) Uani 1 1 d . . .
H51A H 0.7093 0.3167 0.1523 0.029 Uiso 1 1 calc R . .
C52 C 0.44549(18) 0.99910(15) 0.18933(13) 0.0274(5) Uani 1 1 d . . .
H52A H 0.4632 1.0540 0.1857 0.033 Uiso 1 1 calc R . .
C53 C 0.77596(16) 0.43230(15) -0.01391(13) 0.0240(5) Uani 1 1 d . . .
H53A H 0.7824 0.4320 -0.0643 0.029 Uiso 1 1 calc R . .
C54 C 0.39264(17) 0.82228(15) -0.09206(13) 0.0252(5) Uani 1 1 d . . .
H54A H 0.3642 0.8244 -0.1341 0.030 Uiso 1 1 calc R . .
C55 C 0.52948(17) 0.35567(14) 0.49485(12) 0.0230(5) Uani 1 1 d . . .
H55A H 0.5846 0.3288 0.5218 0.035 Uiso 1 1 calc R . .
H55B H 0.5105 0.3152 0.4718 0.035 Uiso 1 1 calc R . .
H55C H 0.4720 0.3727 0.5293 0.035 Uiso 1 1 calc R . .
C56 C 0.42888(17) 0.56151(16) 0.09750(13) 0.0276(5) Uani 1 1 d . . .
H56A H 0.4089 0.5945 0.0525 0.033 Uiso 1 1 calc R . .
C57 C 0.48884(18) 0.42864(16) 0.17175(13) 0.0279(5) Uani 1 1 d . . .
H57A H 0.5094 0.3696 0.1782 0.034 Uiso 1 1 calc R . .
C58 C 0.32564(17) 0.68115(15) 0.35572(12) 0.0247(5) Uani 1 1 d . . .
H58A H 0.3769 0.7149 0.3543 0.030 Uiso 1 1 calc R . .
C59 C 0.36691(18) 0.96605(16) 0.24276(13) 0.0281(5) Uani 1 1 d . . .
H59A H 0.3314 0.9978 0.2763 0.034 Uiso 1 1 calc R . .
C60 C 0.51268(16) 0.75913(14) -0.01135(13) 0.0232(5) Uani 1 1 d . . .
H60A H 0.5646 0.7160 0.0025 0.028 Uiso 1 1 calc R . .
C61 C 0.27182(16) 0.56636(16) 0.32393(13) 0.0270(5) Uani 1 1 d . . .
H61A H 0.2853 0.5207 0.3006 0.032 Uiso 1 1 calc R . .
C62 C 1.01613(16) 0.59234(15) 0.21579(12) 0.0232(5) Uani 1 1 d . . .
H62A H 1.0334 0.6332 0.2369 0.028 Uiso 1 1 calc R . .
C63 C 1.11892(17) 0.77952(15) 0.06765(14) 0.0298(6) Uani 1 1 d . . .
H63A H 1.1498 0.7666 0.0223 0.036 Uiso 1 1 calc R . .
C64 C 0.45916(19) 0.47593(16) 0.10616(13) 0.0301(6) Uani 1 1 d . . .
H64A H 0.4596 0.4497 0.0674 0.036 Uiso 1 1 calc R . .
C65 C 1.04836(17) 0.45637(15) 0.18909(13) 0.0251(5) Uani 1 1 d . . .
H65A H 1.0875 0.4031 0.1921 0.030 Uiso 1 1 calc R . .
C66 C 0.73910(16) 0.36459(15) 0.04073(13) 0.0247(5) Uani 1 1 d . . .
H66A H 0.7179 0.3188 0.0280 0.030 Uiso 1 1 calc R . .
C20 C 0.47044(17) 0.76147(15) -0.07219(13) 0.0264(5) Uani 1 1 d . . .
H20A H 0.4951 0.7211 -0.1005 0.032 Uiso 1 1 calc R . .
C21 C 1.07378(17) 0.51484(15) 0.22021(12) 0.0255(5) Uani 1 1 d . . .
H21A H 1.1303 0.5022 0.2445 0.031 Uiso 1 1 calc R . .
C22 C 1.01414(18) 0.39919(17) 0.43359(14) 0.0319(6) Uani 1 1 d . . .
H22A H 1.0644 0.3976 0.4619 0.038 Uiso 1 1 calc R . .
C23 C 0.85283(18) 0.68880(15) 0.36764(14) 0.0291(6) Uani 1 1 d . . .
H23A H 0.8905 0.6922 0.3196 0.035 Uiso 1 1 calc R . .
C24 C 0.74548(17) 0.61532(17) 0.47315(13) 0.0294(6) Uani 1 1 d . . .
H24A H 0.7097 0.5676 0.4984 0.035 Uiso 1 1 calc R . .
C25 C 1.13010(17) 0.79079(15) 0.18799(14) 0.0282(6) Uani 1 1 d . . .
H25A H 1.1683 0.7847 0.2259 0.034 Uiso 1 1 calc R . .
C26 C 0.86920(18) 0.40525(16) 0.35021(13) 0.0297(6) Uani 1 1 d . . .
H26A H 0.8199 0.4072 0.3210 0.036 Uiso 1 1 calc R . .
C27 C 0.8531(2) 0.75263(16) 0.40206(15) 0.0356(6) Uani 1 1 d . . .
H27A H 0.8914 0.7991 0.3779 0.043 Uiso 1 1 calc R . .
C28 C 1.17538(17) 0.77249(15) 0.12175(14) 0.0306(6) Uani 1 1 d . . .
H28A H 1.2450 0.7552 0.1135 0.037 Uiso 1 1 calc R . .
C29 C 1.01089(19) 0.33156(17) 0.40506(14) 0.0347(6) Uani 1 1 d . . .
H29A H 1.0584 0.2831 0.4139 0.042 Uiso 1 1 calc R . .
C40 C 0.93782(19) 0.33445(17) 0.36323(15) 0.0358(6) Uani 1 1 d . . .
H40A H 0.9350 0.2878 0.3436 0.043 Uiso 1 1 calc R . .
C39 C 0.7980(2) 0.74905(17) 0.47151(16) 0.0378(7) Uani 1 1 d . . .
H39A H 0.7965 0.7937 0.4946 0.045 Uiso 1 1 calc R . .
C38 C 0.9053(2) 1.01028(15) 0.12784(14) 0.0328(6) Uani 1 1 d . . .
H38A H 0.9516 0.9980 0.0870 0.039 Uiso 1 1 calc R . .
C37 C 0.23050(19) 0.69876(17) 0.39241(14) 0.0350(6) Uani 1 1 d . . .
H37A H 0.2167 0.7443 0.4158 0.042 Uiso 1 1 calc R . .
C36 C 0.78646(19) 0.96533(19) 0.23571(16) 0.0400(7) Uani 1 1 d . . .
H36A H 0.7499 0.9222 0.2698 0.048 Uiso 1 1 calc R . .
C35 C 0.17640(18) 0.58390(18) 0.36081(14) 0.0351(6) Uani 1 1 d . . .
H35A H 0.1250 0.5502 0.3626 0.042 Uiso 1 1 calc R . .
C34 C 0.74466(19) 0.67970(18) 0.50731(15) 0.0377(6) Uani 1 1 d . . .
H34A H 0.7075 0.6764 0.5554 0.045 Uiso 1 1 calc R . .
C33 C 0.15560(19) 0.65001(19) 0.39492(14) 0.0380(7) Uani 1 1 d . . .
H33A H 0.0901 0.6619 0.4200 0.046 Uiso 1 1 calc R . .
F1 F 0.6517(4) 0.16843(19) 0.36308(16) 0.1758(19) Uani 1 1 d . . .
C32 C 0.8936(3) 1.09132(17) 0.13875(19) 0.0510(9) Uani 1 1 d . . .
H32A H 0.9310 1.1342 0.1051 0.061 Uiso 1 1 calc R . .
F2 F 0.5348(3) 0.2739(2) 0.35682(15) 0.1387(12) Uani 1 1 d . . .
C31 C 0.7745(2) 1.0468(2) 0.2473(2) 0.0619(10) Uani 1 1 d . . .
H31A H 0.7298 1.0591 0.2888 0.074 Uiso 1 1 calc R . .
F3 F 0.6816(3) 0.3062(3) 0.29864(15) 0.1677(18) Uani 1 1 d . . .
C30 C 0.8283(3) 1.1098(2) 0.1977(2) 0.0626(11) Uani 1 1 d . . .
H30A H 0.8197 1.1657 0.2047 0.075 Uiso 1 1 calc R . .
B1 B 0.6271(5) 0.2430(3) 0.3172(2) 0.0772(16) Uani 1 1 d . . .
H1 H 0.6797(15) 0.5514(13) 0.1965(11) 0.011(5) Uiso 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P1 C6 1.845(2) . ?
P1 C70 1.921(2) . ?
P1 H1 1.23(2) . ?
N2 C6 1.359(3) . ?
N2 C68 1.385(3) . ?
N2 C67 1.461(3) . ?
N3 C6 1.360(3) . ?
N3 C76 1.382(3) . ?
N3 C74 1.454(2) . ?
F4 B1 1.379(5) . ?
C5 C71 1.384(3) . ?
C5 C74 1.405(3) . ?
C5 C78 1.539(3) . ?
C7 C17 1.390(3) . ?
C7 C84 1.396(3) . ?
C7 C70 1.532(3) . ?
C8 C9 1.387(3) . ?
C8 C67 1.394(3) . ?
C8 C83 1.531(3) . ?
C9 C73 1.393(3) . ?
C9 H9A 0.9500 . ?
C67 C80 1.399(3) . ?
C68 C76 1.340(3) . ?
C68 H68A 0.9500 . ?
C69 C87 1.386(3) . ?
C69 C60 1.393(3) . ?
C69 C78 1.530(3) . ?
C70 C72 1.543(3) . ?
C70 C77 1.552(3) . ?
C71 C43 1.397(3) . ?
C71 H71A 0.9500 . ?
C72 C88 1.389(3) . ?
C72 C12 1.395(3) . ?
C73 C13 1.387(3) . ?
C73 C55 1.498(3) . ?
C74 C79 1.398(3) . ?
C75 C19 1.391(3) . ?
C75 C90 1.393(3) . ?
C75 C83 1.532(3) . ?
C76 H76A 0.9500 . ?
C77 C11 1.397(3) . ?
C77 C81 1.402(3) . ?
C78 C82 1.530(3) . ?
C78 H78A 1.0000 . ?
C79 C10 1.396(3) . ?
C79 C42 1.531(3) . ?
C80 C13 1.392(3) . ?
C80 C41 1.528(3) . ?
C81 C51 1.383(3) . ?
C81 H81A 0.9500 . ?
C82 C92 1.392(3) . ?
C82 C85 1.393(3) . ?
C83 C86 1.523(3) . ?
C83 H83A 1.0000 . ?
C84 C62 1.388(3) . ?
C84 H84A 0.9500 . ?
C85 C45 1.389(3) . ?
C85 H85A 0.9500 . ?
C86 C61 1.388(3) . ?
C86 C58 1.389(3) . ?
C87 C46 1.391(3) . ?
C87 H87A 0.9500 . ?
C88 C50 1.389(3) . ?
C88 H88A 0.9500 . ?
C89 C47 1.378(3) . ?
C89 C12 1.392(3) . ?
C89 H89A 0.9500 . ?
C90 C56 1.381(3) . ?
C90 H90A 0.9500 . ?
C91 C44 1.384(3) . ?
C91 C26 1.393(3) . ?
C91 C41 1.531(3) . ?
C92 C52 1.392(3) . ?
C92 H92A 0.9500 . ?
C10 C43 1.385(3) . ?
C10 H10A 0.9500 . ?
C11 C53 1.385(3) . ?
C11 H11A 0.9500 . ?
C12 H12A 0.9500 . ?
C13 H13A 0.9500 . ?
C14 C16 1.382(3) . ?
C14 C49 1.406(3) . ?
C14 C42 1.526(3) . ?
C15 C36 1.381(4) . ?
C15 C38 1.387(3) . ?
C15 C42 1.535(3) . ?
C16 C63 1.395(3) . ?
C16 H16A 0.9500 . ?
C17 C65 1.390(3) . ?
C17 H17A 0.9500 . ?
C18 C23 1.390(3) . ?
C18 C24 1.394(3) . ?
C18 C41 1.520(3) . ?
C19 C57 1.392(3) . ?
C19 H19A 0.9500 . ?
C41 H41A 1.0000 . ?
C42 H42A 1.0000 . ?
C43 C48 1.504(3) . ?
C44 C22 1.391(3) . ?
C44 H44A 0.9500 . ?
C45 C59 1.376(3) . ?
C45 H45A 0.9500 . ?
C46 C54 1.373(3) . ?
C46 H46A 0.9500 . ?
C47 C50 1.388(3) . ?
C47 H47A 0.9500 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 C25 1.378(3) . ?
C49 H49A 0.9500 . ?
C50 H50A 0.9500 . ?
C51 C66 1.390(3) . ?
C51 H51A 0.9500 . ?
C52 C59 1.390(3) . ?
C52 H52A 0.9500 . ?
C53 C66 1.381(3) . ?
C53 H53A 0.9500 . ?
C54 C20 1.384(3) . ?
C54 H54A 0.9500 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 C64 1.380(4) . ?
C56 H56A 0.9500 . ?
C57 C64 1.383(3) . ?
C57 H57A 0.9500 . ?
C58 C37 1.383(3) . ?
C58 H58A 0.9500 . ?
C59 H59A 0.9500 . ?
C60 C20 1.386(3) . ?
C60 H60A 0.9500 . ?
C61 C35 1.387(3) . ?
C61 H61A 0.9500 . ?
C62 C21 1.386(3) . ?
C62 H62A 0.9500 . ?
C63 C28 1.380(3) . ?
C63 H63A 0.9500 . ?
C64 H64A 0.9500 . ?
C65 C21 1.375(3) . ?
C65 H65A 0.9500 . ?
C66 H66A 0.9500 . ?
C20 H20A 0.9500 . ?
C21 H21A 0.9500 . ?
C22 C29 1.374(4) . ?
C22 H22A 0.9500 . ?
C23 C27 1.382(4) . ?
C23 H23A 0.9500 . ?
C24 C34 1.384(4) . ?
C24 H24A 0.9500 . ?
C25 C28 1.384(4) . ?
C25 H25A 0.9500 . ?
C26 C40 1.382(4) . ?
C26 H26A 0.9500 . ?
C27 C39 1.380(4) . ?
C27 H27A 0.9500 . ?
C28 H28A 0.9500 . ?
C29 C40 1.388(4) . ?
C29 H29A 0.9500 . ?
C40 H40A 0.9500 . ?
C39 C34 1.388(4) . ?
C39 H39A 0.9500 . ?
C38 C32 1.385(4) . ?
C38 H38A 0.9500 . ?
C37 C33 1.381(4) . ?
C37 H37A 0.9500 . ?
C36 C31 1.396(4) . ?
C36 H36A 0.9500 . ?
C35 C33 1.380(4) . ?
C35 H35A 0.9500 . ?
C34 H34A 0.9500 . ?
C33 H33A 0.9500 . ?
F1 B1 1.338(4) . ?
C32 C30 1.365(5) . ?
C32 H32A 0.9500 . ?
F2 B1 1.440(6) . ?
C31 C30 1.389(5) . ?
C31 H31A 0.9500 . ?
F3 B1 1.299(6) . ?
C30 H30A 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C6 P1 C70 117.19(9) . . ?
C6 P1 H1 90.6(9) . . ?
C70 P1 H1 99.3(9) . . ?
C6 N2 C68 109.87(16) . . ?
C6 N2 C67 130.25(17) . . ?
C68 N2 C67 119.42(16) . . ?
C6 N3 C76 110.03(17) . . ?
C6 N3 C74 126.15(17) . . ?
C76 N3 C74 123.74(17) . . ?
C71 C5 C74 117.63(18) . . ?
C71 C5 C78 121.16(18) . . ?
C74 C5 C78 120.75(17) . . ?
N2 C6 N3 105.48(17) . . ?
N2 C6 P1 123.71(15) . . ?
N3 C6 P1 127.38(15) . . ?
C17 C7 C84 118.03(19) . . ?
C17 C7 C70 121.39(19) . . ?
C84 C7 C70 119.88(18) . . ?
C9 C8 C67 117.54(18) . . ?
C9 C8 C83 119.55(17) . . ?
C67 C8 C83 122.73(17) . . ?
C8 C9 C73 122.17(19) . . ?
C8 C9 H9A 118.9 . . ?
C73 C9 H9A 118.9 . . ?
C8 C67 C80 122.42(18) . . ?
C8 C67 N2 118.61(17) . . ?
C80 C67 N2 118.32(17) . . ?
C76 C68 N2 107.34(18) . . ?
C76 C68 H68A 126.3 . . ?
N2 C68 H68A 126.3 . . ?
C87 C69 C60 117.61(19) . . ?
C87 C69 C78 122.93(19) . . ?
C60 C69 C78 119.46(18) . . ?
C7 C70 C72 109.80(16) . . ?
C7 C70 C77 112.39(17) . . ?
C72 C70 C77 109.57(16) . . ?
C7 C70 P1 117.71(14) . . ?
C72 C70 P1 110.14(14) . . ?
C77 C70 P1 96.45(12) . . ?
C5 C71 C43 121.65(19) . . ?
C5 C71 H71A 119.2 . . ?
C43 C71 H71A 119.2 . . ?
C88 C72 C12 117.95(19) . . ?
C88 C72 C70 121.45(18) . . ?
C12 C72 C70 120.12(18) . . ?
C13 C73 C9 118.33(19) . . ?
C13 C73 C55 121.06(19) . . ?
C9 C73 C55 120.60(18) . . ?
C79 C74 C5 122.79(18) . . ?
C79 C74 N3 119.09(17) . . ?
C5 C74 N3 117.86(17) . . ?
C19 C75 C90 118.2(2) . . ?
C19 C75 C83 123.34(18) . . ?
C90 C75 C83 118.49(19) . . ?
C68 C76 N3 107.28(19) . . ?
C68 C76 H76A 126.4 . . ?
N3 C76 H76A 126.4 . . ?
C11 C77 C81 118.0(2) . . ?
C11 C77 C70 121.69(18) . . ?
C81 C77 C70 120.31(18) . . ?
C69 C78 C82 113.33(16) . . ?
C69 C78 C5 112.62(16) . . ?
C82 C78 C5 109.83(16) . . ?
C69 C78 H78A 106.9 . . ?
C82 C78 H78A 106.9 . . ?
C5 C78 H78A 106.9 . . ?
C10 C79 C74 116.13(18) . . ?
C10 C79 C42 119.84(18) . . ?
C74 C79 C42 123.65(18) . . ?
C13 C80 C67 117.50(18) . . ?
C13 C80 C41 121.14(18) . . ?
C67 C80 C41 121.36(18) . . ?
C51 C81 C77 121.1(2) . . ?
C51 C81 H81A 119.5 . . ?
C77 C81 H81A 119.5 . . ?
C92 C82 C85 118.2(2) . . ?
C92 C82 C78 121.66(18) . . ?
C85 C82 C78 120.13(18) . . ?
C86 C83 C8 111.84(16) . . ?
C86 C83 C75 112.57(16) . . ?
C8 C83 C75 111.55(17) . . ?
C86 C83 H83A 106.8 . . ?
C8 C83 H83A 106.8 . . ?
C75 C83 H83A 106.8 . . ?
C62 C84 C7 120.9(2) . . ?
C62 C84 H84A 119.5 . . ?
C7 C84 H84A 119.5 . . ?
C45 C85 C82 120.8(2) . . ?
C45 C85 H85A 119.6 . . ?
C82 C85 H85A 119.6 . . ?
C61 C86 C58 118.4(2) . . ?
C61 C86 C83 122.7(2) . . ?
C58 C86 C83 118.93(19) . . ?
C69 C87 C46 121.2(2) . . ?
C69 C87 H87A 119.4 . . ?
C46 C87 H87A 119.4 . . ?
C72 C88 C50 121.6(2) . . ?
C72 C88 H88A 119.2 . . ?
C50 C88 H88A 119.2 . . ?
C47 C89 C12 121.1(2) . . ?
C47 C89 H89A 119.5 . . ?
C12 C89 H89A 119.5 . . ?
C56 C90 C75 121.2(2) . . ?
C56 C90 H90A 119.4 . . ?
C75 C90 H90A 119.4 . . ?
C44 C91 C26 118.6(2) . . ?
C44 C91 C41 122.2(2) . . ?
C26 C91 C41 119.23(19) . . ?
C82 C92 C52 121.0(2) . . ?
C82 C92 H92A 119.5 . . ?
C52 C92 H92A 119.5 . . ?
C43 C10 C79 123.06(19) . . ?
C43 C10 H10A 118.5 . . ?
C79 C10 H10A 118.5 . . ?
C53 C11 C77 120.8(2) . . ?
C53 C11 H11A 119.6 . . ?
C77 C11 H11A 119.6 . . ?
C89 C12 C72 120.4(2) . . ?
C89 C12 H12A 119.8 . . ?
C72 C12 H12A 119.8 . . ?
C73 C13 C80 121.98(19) . . ?
C73 C13 H13A 119.0 . . ?
C80 C13 H13A 119.0 . . ?
C16 C14 C49 118.1(2) . . ?
C16 C14 C42 124.35(19) . . ?
C49 C14 C42 117.52(19) . . ?
C36 C15 C38 118.2(2) . . ?
C36 C15 C42 121.0(2) . . ?
C38 C15 C42 120.8(2) . . ?
C14 C16 C63 120.6(2) . . ?
C14 C16 H16A 119.7 . . ?
C63 C16 H16A 119.7 . . ?
C7 C17 C65 120.9(2) . . ?
C7 C17 H17A 119.6 . . ?
C65 C17 H17A 119.6 . . ?
C23 C18 C24 118.2(2) . . ?
C23 C18 C41 120.4(2) . . ?
C24 C18 C41 121.4(2) . . ?
C75 C19 C57 120.5(2) . . ?
C75 C19 H19A 119.8 . . ?
C57 C19 H19A 119.8 . . ?
C18 C41 C80 111.39(18) . . ?
C18 C41 C91 114.89(17) . . ?
C80 C41 C91 111.79(18) . . ?
C18 C41 H41A 106.0 . . ?
C80 C41 H41A 106.0 . . ?
C91 C41 H41A 106.0 . . ?
C14 C42 C79 116.57(17) . . ?
C14 C42 C15 109.66(16) . . ?
C79 C42 C15 108.71(16) . . ?
C14 C42 H42A 107.2 . . ?
C79 C42 H42A 107.2 . . ?
C15 C42 H42A 107.2 . . ?
C10 C43 C71 118.20(19) . . ?
C10 C43 C48 119.97(18) . . ?
C71 C43 C48 121.80(19) . . ?
C91 C44 C22 120.6(2) . . ?
C91 C44 H44A 119.7 . . ?
C22 C44 H44A 119.7 . . ?
C59 C45 C85 120.6(2) . . ?
C59 C45 H45A 119.7 . . ?
C85 C45 H45A 119.7 . . ?
C54 C46 C87 120.5(2) . . ?
C54 C46 H46A 119.7 . . ?
C87 C46 H46A 119.7 . . ?
C89 C47 C50 119.1(2) . . ?
C89 C47 H47A 120.4 . . ?
C50 C47 H47A 120.4 . . ?
C43 C48 H48A 109.5 . . ?
C43 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C43 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C25 C49 C14 121.2(2) . . ?
C25 C49 H49A 119.4 . . ?
C14 C49 H49A 119.4 . . ?
C47 C50 C88 119.9(2) . . ?
C47 C50 H50A 120.1 . . ?
C88 C50 H50A 120.1 . . ?
C81 C51 C66 119.9(2) . . ?
C81 C51 H51A 120.0 . . ?
C66 C51 H51A 120.0 . . ?
C59 C52 C92 119.9(2) . . ?
C59 C52 H52A 120.1 . . ?
C92 C52 H52A 120.1 . . ?
C66 C53 C11 120.5(2) . . ?
C66 C53 H53A 119.8 . . ?
C11 C53 H53A 119.8 . . ?
C46 C54 C20 119.0(2) . . ?
C46 C54 H54A 120.5 . . ?
C20 C54 H54A 120.5 . . ?
C73 C55 H55A 109.5 . . ?
C73 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C73 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C64 C56 C90 120.3(2) . . ?
C64 C56 H56A 119.8 . . ?
C90 C56 H56A 119.8 . . ?
C64 C57 C19 120.5(2) . . ?
C64 C57 H57A 119.8 . . ?
C19 C57 H57A 119.8 . . ?
C37 C58 C86 121.2(2) . . ?
C37 C58 H58A 119.4 . . ?
C86 C58 H58A 119.4 . . ?
C45 C59 C52 119.5(2) . . ?
C45 C59 H59A 120.3 . . ?
C52 C59 H59A 120.3 . . ?
C20 C60 C69 121.1(2) . . ?
C20 C60 H60A 119.5 . . ?
C69 C60 H60A 119.5 . . ?
C35 C61 C86 120.4(2) . . ?
C35 C61 H61A 119.8 . . ?
C86 C61 H61A 119.8 . . ?
C21 C62 C84 120.2(2) . . ?
C21 C62 H62A 119.9 . . ?
C84 C62 H62A 119.9 . . ?
C28 C63 C16 120.4(2) . . ?
C28 C63 H63A 119.8 . . ?
C16 C63 H63A 119.8 . . ?
C56 C64 C57 119.4(2) . . ?
C56 C64 H64A 120.3 . . ?
C57 C64 H64A 120.3 . . ?
C21 C65 C17 120.6(2) . . ?
C21 C65 H65A 119.7 . . ?
C17 C65 H65A 119.7 . . ?
C53 C66 C51 119.7(2) . . ?
C53 C66 H66A 120.2 . . ?
C51 C66 H66A 120.2 . . ?
C54 C20 C60 120.5(2) . . ?
C54 C20 H20A 119.8 . . ?
C60 C20 H20A 119.8 . . ?
C65 C21 C62 119.4(2) . . ?
C65 C21 H21A 120.3 . . ?
C62 C21 H21A 120.3 . . ?
C29 C22 C44 120.4(2) . . ?
C29 C22 H22A 119.8 . . ?
C44 C22 H22A 119.8 . . ?
C27 C23 C18 121.1(2) . . ?
C27 C23 H23A 119.4 . . ?
C18 C23 H23A 119.4 . . ?
C34 C24 C18 120.7(2) . . ?
C34 C24 H24A 119.7 . . ?
C18 C24 H24A 119.7 . . ?
C49 C25 C28 119.9(2) . . ?
C49 C25 H25A 120.1 . . ?
C28 C25 H25A 120.1 . . ?
C40 C26 C91 120.9(2) . . ?
C40 C26 H26A 119.6 . . ?
C91 C26 H26A 119.6 . . ?
C39 C27 C23 120.2(2) . . ?
C39 C27 H27A 119.9 . . ?
C23 C27 H27A 119.9 . . ?
C63 C28 C25 119.7(2) . . ?
C63 C28 H28A 120.1 . . ?
C25 C28 H28A 120.1 . . ?
C22 C29 C40 119.6(2) . . ?
C22 C29 H29A 120.2 . . ?
C40 C29 H29A 120.2 . . ?
C26 C40 C29 120.0(2) . . ?
C26 C40 H40A 120.0 . . ?
C29 C40 H40A 120.0 . . ?
C27 C39 C34 119.5(2) . . ?
C27 C39 H39A 120.3 . . ?
C34 C39 H39A 120.3 . . ?
C32 C38 C15 121.3(3) . . ?
C32 C38 H38A 119.4 . . ?
C15 C38 H38A 119.4 . . ?
C33 C37 C58 119.8(3) . . ?
C33 C37 H37A 120.1 . . ?
C58 C37 H37A 120.1 . . ?
C15 C36 C31 120.9(3) . . ?
C15 C36 H36A 119.6 . . ?
C31 C36 H36A 119.6 . . ?
C33 C35 C61 120.5(2) . . ?
C33 C35 H35A 119.8 . . ?
C61 C35 H35A 119.8 . . ?
C24 C34 C39 120.3(3) . . ?
C24 C34 H34A 119.9 . . ?
C39 C34 H34A 119.9 . . ?
C35 C33 C37 119.6(2) . . ?
C35 C33 H33A 120.2 . . ?
C37 C33 H33A 120.2 . . ?
C30 C32 C38 120.2(3) . . ?
C30 C32 H32A 119.9 . . ?
C38 C32 H32A 119.9 . . ?
C30 C31 C36 119.6(3) . . ?
C30 C31 H31A 120.2 . . ?
C36 C31 H31A 120.2 . . ?
C32 C30 C31 119.8(3) . . ?
C32 C30 H30A 120.1 . . ?
C31 C30 H30A 120.1 . . ?
F3 B1 F1 122.8(6) . . ?
F3 B1 F4 111.2(3) . . ?
F1 B1 F4 108.7(3) . . ?
F3 B1 F2 104.3(4) . . ?
F1 B1 F2 102.9(4) . . ?
F4 B1 F2 105.2(4) . . ?

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
C68 N2 C6 N3 0.1(2) . . . . ?
C67 N2 C6 N3 172.15(17) . . . . ?
C68 N2 C6 P1 -160.29(14) . . . . ?
C67 N2 C6 P1 11.7(3) . . . . ?
C76 N3 C6 N2 -0.4(2) . . . . ?
C74 N3 C6 N2 -177.19(17) . . . . ?
C76 N3 C6 P1 159.03(15) . . . . ?
C74 N3 C6 P1 -17.7(3) . . . . ?
C70 P1 C6 N2 -115.92(16) . . . . ?
C70 P1 C6 N3 88.06(19) . . . . ?
C67 C8 C9 C73 -0.6(3) . . . . ?
C83 C8 C9 C73 174.72(19) . . . . ?
C9 C8 C67 C80 2.4(3) . . . . ?
C83 C8 C67 C80 -172.78(19) . . . . ?
C9 C8 C67 N2 -168.26(18) . . . . ?
C83 C8 C67 N2 16.6(3) . . . . ?
C6 N2 C67 C8 -90.1(3) . . . . ?
C68 N2 C67 C8 81.3(2) . . . . ?
C6 N2 C67 C80 98.9(2) . . . . ?
C68 N2 C67 C80 -89.7(2) . . . . ?
C6 N2 C68 C76 0.2(2) . . . . ?
C67 N2 C68 C76 -172.80(17) . . . . ?
C17 C7 C70 C72 -104.6(2) . . . . ?
C84 C7 C70 C72 65.7(2) . . . . ?
C17 C7 C70 C77 17.6(3) . . . . ?
C84 C7 C70 C77 -172.10(18) . . . . ?
C17 C7 C70 P1 128.35(18) . . . . ?
C84 C7 C70 P1 -61.4(2) . . . . ?
C6 P1 C70 C7 40.94(18) . . . . ?
C6 P1 C70 C72 -85.94(15) . . . . ?
C6 P1 C70 C77 160.44(12) . . . . ?
C74 C5 C71 C43 -1.6(3) . . . . ?
C78 C5 C71 C43 170.65(19) . . . . ?
C7 C70 C72 C88 -161.31(19) . . . . ?
C77 C70 C72 C88 74.8(2) . . . . ?
P1 C70 C72 C88 -30.1(2) . . . . ?
C7 C70 C72 C12 26.8(3) . . . . ?
C77 C70 C72 C12 -97.1(2) . . . . ?
P1 C70 C72 C12 157.97(16) . . . . ?
C8 C9 C73 C13 -1.1(3) . . . . ?
C8 C9 C73 C55 -180.0(2) . . . . ?
C71 C5 C74 C79 7.5(3) . . . . ?
C78 C5 C74 C79 -164.79(19) . . . . ?
C71 C5 C74 N3 -178.40(18) . . . . ?
C78 C5 C74 N3 9.3(3) . . . . ?
C6 N3 C74 C79 -105.9(2) . . . . ?
C76 N3 C74 C79 77.7(3) . . . . ?
C6 N3 C74 C5 79.8(2) . . . . ?
C76 N3 C74 C5 -96.6(2) . . . . ?
N2 C68 C76 N3 -0.5(2) . . . . ?
C6 N3 C76 C68 0.6(2) . . . . ?
C74 N3 C76 C68 177.43(17) . . . . ?
C7 C70 C77 C11 -122.6(2) . . . . ?
C72 C70 C77 C11 -0.3(3) . . . . ?
P1 C70 C77 C11 113.82(18) . . . . ?
C7 C70 C77 C81 57.2(2) . . . . ?
C72 C70 C77 C81 179.62(18) . . . . ?
P1 C70 C77 C81 -66.30(19) . . . . ?
C87 C69 C78 C82 14.5(3) . . . . ?
C60 C69 C78 C82 -165.65(18) . . . . ?
C87 C69 C78 C5 -110.9(2) . . . . ?
C60 C69 C78 C5 68.9(2) . . . . ?
C71 C5 C78 C69 24.7(3) . . . . ?
C74 C5 C78 C69 -163.27(18) . . . . ?
C71 C5 C78 C82 -102.6(2) . . . . ?
C74 C5 C78 C82 69.4(2) . . . . ?
C5 C74 C79 C10 -7.1(3) . . . . ?
N3 C74 C79 C10 178.87(18) . . . . ?
C5 C74 C79 C42 165.78(19) . . . . ?
N3 C74 C79 C42 -8.3(3) . . . . ?
C8 C67 C80 C13 -2.4(3) . . . . ?
N2 C67 C80 C13 168.32(18) . . . . ?
C8 C67 C80 C41 178.0(2) . . . . ?
N2 C67 C80 C41 -11.4(3) . . . . ?
C11 C77 C81 C51 -1.9(3) . . . . ?
C70 C77 C81 C51 178.24(19) . . . . ?
C69 C78 C82 C92 -100.8(2) . . . . ?
C5 C78 C82 C92 26.1(3) . . . . ?
C69 C78 C82 C85 79.4(2) . . . . ?
C5 C78 C82 C85 -153.72(18) . . . . ?
C9 C8 C83 C86 48.1(3) . . . . ?
C67 C8 C83 C86 -136.9(2) . . . . ?
C9 C8 C83 C75 -79.0(2) . . . . ?
C67 C8 C83 C75 96.1(2) . . . . ?
C19 C75 C83 C86 -103.1(2) . . . . ?
C90 C75 C83 C86 76.2(2) . . . . ?
C19 C75 C83 C8 23.6(3) . . . . ?
C90 C75 C83 C8 -157.16(18) . . . . ?
C17 C7 C84 C62 0.3(3) . . . . ?
C70 C7 C84 C62 -170.31(19) . . . . ?
C92 C82 C85 C45 -1.6(3) . . . . ?
C78 C82 C85 C45 178.29(18) . . . . ?
C8 C83 C86 C61 -102.6(2) . . . . ?
C75 C83 C86 C61 24.0(3) . . . . ?
C8 C83 C86 C58 77.6(2) . . . . ?
C75 C83 C86 C58 -155.90(19) . . . . ?
C60 C69 C87 C46 -1.5(3) . . . . ?
C78 C69 C87 C46 178.29(19) . . . . ?
C12 C72 C88 C50 1.1(3) . . . . ?
C70 C72 C88 C50 -171.0(2) . . . . ?
C19 C75 C90 C56 -0.3(3) . . . . ?
C83 C75 C90 C56 -179.59(19) . . . . ?
C85 C82 C92 C52 1.3(3) . . . . ?
C78 C82 C92 C52 -178.56(19) . . . . ?
C74 C79 C10 C43 0.9(3) . . . . ?
C42 C79 C10 C43 -172.27(19) . . . . ?
C81 C77 C11 C53 1.0(3) . . . . ?
C70 C77 C11 C53 -179.14(19) . . . . ?
C47 C89 C12 C72 0.1(3) . . . . ?
C88 C72 C12 C89 -1.1(3) . . . . ?
C70 C72 C12 C89 171.11(19) . . . . ?
C9 C73 C13 C80 1.1(3) . . . . ?
C55 C73 C13 C80 180.0(2) . . . . ?
C67 C80 C13 C73 0.5(3) . . . . ?
C41 C80 C13 C73 -179.8(2) . . . . ?
C49 C14 C16 C63 -1.9(3) . . . . ?
C42 C14 C16 C63 177.9(2) . . . . ?
C84 C7 C17 C65 0.3(3) . . . . ?
C70 C7 C17 C65 170.72(19) . . . . ?
C90 C75 C19 C57 -0.5(3) . . . . ?
C83 C75 C19 C57 178.70(19) . . . . ?
C23 C18 C41 C80 -135.9(2) . . . . ?
C24 C18 C41 C80 43.0(3) . . . . ?
C23 C18 C41 C91 95.7(2) . . . . ?
C24 C18 C41 C91 -85.4(2) . . . . ?
C13 C80 C41 C18 -96.8(2) . . . . ?
C67 C80 C41 C18 82.9(2) . . . . ?
C13 C80 C41 C91 33.2(3) . . . . ?
C67 C80 C41 C91 -147.1(2) . . . . ?
C44 C91 C41 C18 -7.3(3) . . . . ?
C26 C91 C41 C18 174.8(2) . . . . ?
C44 C91 C41 C80 -135.5(2) . . . . ?
C26 C91 C41 C80 46.6(3) . . . . ?
C16 C14 C42 C79 3.7(3) . . . . ?
C49 C14 C42 C79 -176.47(18) . . . . ?
C16 C14 C42 C15 -120.3(2) . . . . ?
C49 C14 C42 C15 59.5(2) . . . . ?
C10 C79 C42 C14 -60.3(3) . . . . ?
C74 C79 C42 C14 127.1(2) . . . . ?
C10 C79 C42 C15 64.2(2) . . . . ?
C74 C79 C42 C15 -108.4(2) . . . . ?
C36 C15 C42 C14 -132.3(2) . . . . ?
C38 C15 C42 C14 48.4(3) . . . . ?
C36 C15 C42 C79 99.2(2) . . . . ?
C38 C15 C42 C79 -80.1(2) . . . . ?
C79 C10 C43 C71 4.6(3) . . . . ?
C79 C10 C43 C48 -177.0(2) . . . . ?
C5 C71 C43 C10 -4.2(3) . . . . ?
C5 C71 C43 C48 177.4(2) . . . . ?
C26 C91 C44 C22 0.2(3) . . . . ?
C41 C91 C44 C22 -177.7(2) . . . . ?
C82 C85 C45 C59 0.6(3) . . . . ?
C69 C87 C46 C54 -1.1(3) . . . . ?
C12 C89 C47 C50 0.9(3) . . . . ?
C16 C14 C49 C25 0.8(3) . . . . ?
C42 C14 C49 C25 -179.1(2) . . . . ?
C89 C47 C50 C88 -0.9(3) . . . . ?
C72 C88 C50 C47 -0.1(4) . . . . ?
C77 C81 C51 C66 0.7(3) . . . . ?
C82 C92 C52 C59 0.0(3) . . . . ?
C77 C11 C53 C66 1.1(3) . . . . ?
C87 C46 C54 C20 2.3(3) . . . . ?
C75 C90 C56 C64 0.8(3) . . . . ?
C75 C19 C57 C64 0.9(3) . . . . ?
C61 C86 C58 C37 -0.3(3) . . . . ?
C83 C86 C58 C37 179.6(2) . . . . ?
C85 C45 C59 C52 0.8(3) . . . . ?
C92 C52 C59 C45 -1.0(4) . . . . ?
C87 C69 C60 C20 3.0(3) . . . . ?
C78 C69 C60 C20 -176.8(2) . . . . ?
C58 C86 C61 C35 0.2(3) . . . . ?
C83 C86 C61 C35 -179.7(2) . . . . ?
C7 C84 C62 C21 -0.6(3) . . . . ?
C14 C16 C63 C28 1.3(3) . . . . ?
C90 C56 C64 C57 -0.5(4) . . . . ?
C19 C57 C64 C56 -0.4(4) . . . . ?
C7 C17 C65 C21 -0.5(3) . . . . ?
C11 C53 C66 C51 -2.3(3) . . . . ?
C81 C51 C66 C53 1.4(3) . . . . ?
C46 C54 C20 C60 -0.8(3) . . . . ?
C69 C60 C20 C54 -1.9(3) . . . . ?
C17 C65 C21 C62 0.2(3) . . . . ?
C84 C62 C21 C65 0.3(3) . . . . ?
C91 C44 C22 C29 -0.7(4) . . . . ?
C24 C18 C23 C27 -1.4(3) . . . . ?
C41 C18 C23 C27 177.5(2) . . . . ?
C23 C18 C24 C34 2.2(3) . . . . ?
C41 C18 C24 C34 -176.7(2) . . . . ?
C14 C49 C25 C28 1.0(3) . . . . ?
C44 C91 C26 C40 0.6(3) . . . . ?
C41 C91 C26 C40 178.5(2) . . . . ?
C18 C23 C27 C39 -0.6(4) . . . . ?
C16 C63 C28 C25 0.5(4) . . . . ?
C49 C25 C28 C63 -1.6(4) . . . . ?
C44 C22 C29 C40 0.5(4) . . . . ?
C91 C26 C40 C29 -0.9(4) . . . . ?
C22 C29 C40 C26 0.3(4) . . . . ?
C23 C27 C39 C34 1.9(4) . . . . ?
C36 C15 C38 C32 -2.2(4) . . . . ?
C42 C15 C38 C32 177.1(2) . . . . ?
C86 C58 C37 C33 0.1(4) . . . . ?
C38 C15 C36 C31 1.9(4) . . . . ?
C42 C15 C36 C31 -177.4(2) . . . . ?
C86 C61 C35 C33 0.1(4) . . . . ?
C18 C24 C34 C39 -1.0(4) . . . . ?
C27 C39 C34 C24 -1.0(4) . . . . ?
C61 C35 C33 C37 -0.2(4) . . . . ?
C58 C37 C33 C35 0.1(4) . . . . ?
C15 C38 C32 C30 0.8(4) . . . . ?
C15 C36 C31 C30 -0.3(4) . . . . ?
C38 C32 C30 C31 0.8(4) . . . . ?
C36 C31 C30 C32 -1.0(5) . . . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.944
_refine_diff_density_min         -0.651
_refine_diff_density_rms         0.058
####################################################################### 
# 
# 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_Compound2c
_database_code_depnum_ccdc_archive 'CCDC 1404600'
_audit_update_record             
;
2015-06-02 deposited with the CCDC.
2015-07-08 downloaded from the CCDC.
;
_audit_creation_date             2015-06-02
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C34.5 H28 N P0.5), 2(C F3 O3 S), H2 O'
_chemical_formula_sum            'C71 H58 F6 N2 O7 P S2'
_chemical_formula_weight         1260.28
_chemical_melting_point          ?
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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   14.4808(11)
_cell_length_b                   14.6435(11)
_cell_length_c                   15.4095(10)
_cell_angle_alpha                83.039(2)
_cell_angle_beta                 84.164(2)
_cell_angle_gamma                77.715(2)
_cell_volume                     3159.5(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9857
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.396
_cell_measurement_theta_min      2.229
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.184
_exptl_absorpt_correction_T_max  0.0932
_exptl_absorpt_correction_T_min  0.0676
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/4 (Bruker,2014/4) was used for absorption correction.
wR2(int) was 0.1299 before and 0.0479 after correction.
The Ratio of minimum to maximum transmission is 0.7253.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.325
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1310
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0398
_diffrn_reflns_av_unetI/netI     0.0262
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            59669
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         1.855
_diffrn_ambient_temperature      100.0
_diffrn_detector                 'Bruker SMART 6000 CCD'
_diffrn_detector_area_resol_mean 5.6
_diffrn_detector_type            'CCD Area Detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'Fixed Chi Three-Circle Diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Micro Focus Rotating Anode'
_diffrn_source_type              'Bruker FR-591'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9434
_reflns_number_total             11126
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       'APEX2 v2014.11-0 (Bruker, 2014)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         0.563
_refine_diff_density_min         -0.717
_refine_diff_density_rms         0.047
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     983
_refine_ls_number_reflns         11126
_refine_ls_number_restraints     203
_refine_ls_R_factor_all          0.0635
_refine_ls_R_factor_gt           0.0527
_refine_ls_restrained_S_all      1.150
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0363P)²+3.7676P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1182
_refine_ls_wR_factor_ref         0.1251
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C81-S2
 1.82 with sigma of 0.005
 S2-O4 = S2-O5 = S2-O0AA
 1.44 with sigma of 0.005
 C81-F4 = C81-F5 = C81-F6
 1.32 with sigma of 0.005
 O10-H10C = O10-H10A = O10-H10B
 0.95 with sigma of 0.02
 H10A-H10C
 1.45 with sigma of 0.02
 H10C-H10B
 1.45 with sigma of 0.02
 H10A-H10B
 1.45 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C81) = Uanis(C81A)
Uanis(S2A) = Uanis(S2)
Uanis(S1A) = Uanis(S1)
Uanis(C20) = Uanis(C1A)
4. Rigid body (RIGU) restrains
 S2, S2A, F4A, F5A, F6, F4, F5, F6A, O0AA, O4, O5, O4A, O5A, C81, C81A
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 F10, F19, C20, F13, S1A, O20, O6, O7
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
5. Same fragment restrains
{S1, F1, F2, F3, O1, O2, O3, C1A} sigma for 1-2: 0.02, 1-3: 0.04
as
{S1A, F10, F13, F19, O6, O7, O20, C20}
6. Others
 Sof(S2A)=Sof(F4)=Sof(F5)=Sof(F6A)=Sof(O4A)=Sof(O5A)=Sof(C81A)=1-FVAR(1)
 Sof(S2)=Sof(F4A)=Sof(F5A)=Sof(F6)=Sof(O4)=Sof(O5)=Sof(C81)=FVAR(1)
 Sof(S1A)=Sof(F10)=Sof(F13)=Sof(F19)=Sof(O6)=Sof(O7)=Sof(O20)=Sof(C20)=1-FVAR(2)
 Sof(S1)=Sof(F1)=Sof(F2)=Sof(F3)=Sof(O1)=Sof(O2)=Sof(O3)=Sof(C1A)=FVAR(2)
 Fixed Sof: P004(0.5) N02B(0.5) N02F(0.5) C02D(0.5) C4(0.5) H4(0.5) C5(0.5)
 H5(0.5) P003(0.5) N02C(0.5) N028(0.5) C025(0.5) C1(0.5) H1(0.5) C3(0.5)
 H3(0.5) H10A(0.66666) H10B(0.66666) H10C(0.66666)
7.a Ternary CH refined with riding coordinates:
 C00R(H00R), C00T(H00T), C00F(H00F), C00P(H00P)
7.b Aromatic/amide H refined with riding coordinates:
 C00O(H00O), C01A(H01A), C01B(H01B), C01C(H01C), C01E(H01E), C01F(H01F),
 C01G(H01G), C01H(H01H), C01L(H01L), C01N(H01N), C01P(H01P), C01Q(H01Q),
 C01T(H01T), C01U(H01U), C01Y(H01Y), C013(H013), C016(H016), C022(H022),
 C023(H023), C024(H024), C026(H026), C029(H029), C4(H4), C5(H5), C00U(H00U),
 C00V(H00V), C00X(H00X), C00Y(H00Y), C00Z(H00Z), C01D(H01D), C01I(H01I),
 C01J(H01J), C01K(H01K), C01M(H01M), C01O(H01O), C01S(H01S), C01V(H01V),
 C01X(H01X), C011(H011), C014(H014), C015(H015), C017(H017), C018(H018),
 C019(H019), C020(H020), C021(H021), C1(H1), C3(H3)
7.c Idealised Me refined as rotating group:
 C027(H02A,H02B,H02C), C02H(H02D,H02E,H02F)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
P004 P -0.11765(11) 0.00544(14) 1.10265(10) 0.0302(3) Uani 0.5 1 d . . P . .
N02B N 0.0363(3) 0.0618(3) 0.9956(3) 0.0217(8) Uani 0.5 1 d . . P . .
N02F N 0.0080(3) -0.0664(3) 0.9590(3) 0.0209(8) Uani 0.5 1 d . . P . .
C00J C 0.09658(15) 0.14825(15) 1.09921(14) 0.0231(5) Uani 1 1 d . . . . .
C00L C 0.03126(15) 0.14972(15) 1.03861(15) 0.0248(5) Uani 1 1 d . . . . .
C00M C -0.09083(15) 0.30715(16) 0.85461(14) 0.0249(5) Uani 1 1 d . . . . .
C00N C -0.01591(15) 0.23189(15) 0.99372(14) 0.0242(5) Uani 1 1 d . . . . .
C00O C -0.16231(15) 0.38640(15) 0.84779(14) 0.0255(5) Uani 1 1 d . . . . .
H00O H -0.2132 0.3946 0.8921 0.031 Uiso 1 1 calc R . . . .
C00Q C 0.24140(16) 0.05855(15) 1.17403(15) 0.0267(5) Uani 1 1 d . . . . .
C00R C -0.09020(15) 0.23038(16) 0.93115(14) 0.0252(5) Uani 1 1 d . . . . .
H00R H -0.0705 0.1692 0.9051 0.030 Uiso 1 1 calc R . . . .
C00T C 0.14232(16) 0.05642(15) 1.15030(14) 0.0250(5) Uani 1 1 d . . . . .
H00T H 0.1503 0.0064 1.1098 0.030 Uiso 1 1 calc R . . . .
C00W C 0.07554(16) 0.02961(16) 1.22806(14) 0.0280(5) Uani 1 1 d . . . . .
C01A C 0.11430(18) 0.23344(16) 1.11460(16) 0.0335(6) Uani 1 1 d . . . . .
H01A H 0.1585 0.2347 1.1558 0.040 Uiso 1 1 calc R . . . .
C01B C -0.08709(17) 0.44291(18) 0.71183(16) 0.0342(6) Uani 1 1 d . . . . .
H01B H -0.0862 0.4890 0.6629 0.041 Uiso 1 1 calc R . . . .
C01C C 0.00473(19) 0.31518(17) 1.01160(16) 0.0358(6) Uani 1 1 d . . . . .
H01C H -0.0262 0.3725 0.9820 0.043 Uiso 1 1 calc R . . . .
C01E C -0.01649(17) 0.29705(18) 0.78960(16) 0.0342(6) Uani 1 1 d . . . . .
H01E H 0.0337 0.2435 0.7941 0.041 Uiso 1 1 calc R . . . .
C01F C 0.26021(18) 0.07666(17) 1.25623(16) 0.0342(6) Uani 1 1 d . . . . .
H01F H 0.2100 0.0878 1.3008 0.041 Uiso 1 1 calc R . . . .
C01G C 0.31642(18) 0.04171(18) 1.11061(17) 0.0363(6) Uani 1 1 d . . . . .
H01G H 0.3049 0.0287 1.0542 0.044 Uiso 1 1 calc R . . . .
C01H C 0.01311(18) 0.09629(18) 1.27396(16) 0.0370(6) Uani 1 1 d . . . . .
H01H H 0.0129 0.1611 1.2585 0.044 Uiso 1 1 calc R . . . .
C01L C -0.25607(18) 0.20188(18) 0.9364(2) 0.0412(6) Uani 1 1 d . . . . .
H01L H -0.2409 0.1843 0.8785 0.049 Uiso 1 1 calc R . . . .
C01N C 0.42554(19) 0.06204(18) 1.21016(19) 0.0414(6) Uani 1 1 d . . . . .
H01N H 0.4882 0.0633 1.2225 0.050 Uiso 1 1 calc R . . . .
C01P C -0.01498(18) 0.36413(19) 0.71848(17) 0.0394(6) Uani 1 1 d . . . . .
H01P H 0.0357 0.3561 0.6740 0.047 Uiso 1 1 calc R . . . .
C01Q C 0.35202(19) 0.07854(18) 1.27365(18) 0.0399(6) Uani 1 1 d . . . . .
H01Q H 0.3640 0.0913 1.3300 0.048 Uiso 1 1 calc R . . . .
C01R C 0.0693(2) 0.31765(17) 1.07150(18) 0.0424(7) Uani 1 1 d . . . . .
C01T C 0.0133(2) -0.0915(2) 1.32181(17) 0.0433(7) Uani 1 1 d . . . . .
H01T H 0.0138 -0.1562 1.3382 0.052 Uiso 1 1 calc R . . . .
C01U C 0.40801(19) 0.0436(2) 1.12836(19) 0.0439(7) Uani 1 1 d . . . . .
H01U H 0.4586 0.0321 1.0842 0.053 Uiso 1 1 calc R . . . .
C01Y C -0.2124(2) 0.2569(2) 1.06270(18) 0.0507(8) Uani 1 1 d . . . . .
H01Y H -0.1674 0.2768 1.0929 0.061 Uiso 1 1 calc R . . . .
C02D C -0.0206(3) -0.0005(5) 1.0154(3) 0.0216(11) Uani 0.5 1 d . . P A .
C010 C -0.18821(16) 0.23019(16) 0.97884(16) 0.0313(5) Uani 1 1 d . . . . .
C013 C -0.16026(16) 0.45401(16) 0.77668(15) 0.0292(5) Uani 1 1 d . . . . .
H013 H -0.2096 0.5083 0.7727 0.035 Uiso 1 1 calc R . . . .
C016 C 0.07512(18) -0.06456(17) 1.25344(16) 0.0340(6) Uani 1 1 d . . . . .
H016 H 0.1178 -0.1113 1.2235 0.041 Uiso 1 1 calc R . . . .
C022 C -0.0488(2) 0.0693(2) 1.34186(18) 0.0477(7) Uani 1 1 d . . . . .
H022 H -0.0916 0.1157 1.3721 0.057 Uiso 1 1 calc R . . . .
C023 C -0.0486(2) -0.0245(2) 1.36581(18) 0.0503(7) Uani 1 1 d . . . . .
H023 H -0.0910 -0.0428 1.4126 0.060 Uiso 1 1 calc R . . . .
C024 C -0.3451(2) 0.1989(2) 0.9770(2) 0.0568(9) Uani 1 1 d . . . . .
H024 H -0.3902 0.1786 0.9472 0.068 Uiso 1 1 calc R . . . .
C026 C -0.3684(2) 0.2251(3) 1.0604(3) 0.0688(11) Uani 1 1 d . . . . .
H026 H -0.4296 0.2228 1.0884 0.083 Uiso 1 1 calc R . . . .
C027 C 0.0908(3) 0.40940(19) 1.0908(2) 0.0701(11) Uani 1 1 d . . . . .
H02A H 0.0559 0.4280 1.1459 0.105 Uiso 1 1 calc GR . . . .
H02B H 0.0714 0.4581 1.0429 0.105 Uiso 1 1 calc GR . . . .
H02C H 0.1590 0.4016 1.0960 0.105 Uiso 1 1 calc GR . . . .
C029 C -0.3031(2) 0.2545(3) 1.1030(2) 0.0702(11) Uani 1 1 d . . . . .
H029 H -0.3195 0.2735 1.1603 0.084 Uiso 1 1 calc R . . . .
C4 C 0.1010(4) 0.0375(4) 0.9277(3) 0.0286(12) Uani 0.5 1 d . . P A -1
H4 H 0.1484 0.0704 0.9019 0.034 Uiso 0.5 1 calc R . P A -1
C5 C 0.0835(4) -0.0448(4) 0.9041(3) 0.0233(10) Uani 0.5 1 d . . P A -1
H5 H 0.1170 -0.0799 0.8587 0.028 Uiso 0.5 1 calc R . P A -1
P003 P 0.51224(12) 0.34968(11) 0.49203(13) 0.0305(3) Uani 0.5 1 d . . P . .
N02C N 0.4505(3) 0.5299(3) 0.5585(2) 0.0204(8) Uani 0.5 1 d . . P . .
N028 N 0.5420(3) 0.5323(3) 0.4394(2) 0.0190(8) Uani 0.5 1 d . . P . .
C00D C 0.60714(15) 0.49986(15) 0.36384(13) 0.0228(5) Uani 1 1 d . . . . .
C00E C 0.83347(15) 0.41302(16) 0.46906(13) 0.0233(5) Uani 1 1 d . . . . .
C00F C 0.74156(15) 0.48649(15) 0.46167(13) 0.0224(5) Uani 1 1 d . . . . .
H00F H 0.6940 0.4635 0.5060 0.027 Uiso 1 1 calc R . . . .
C00G C 0.74658(15) 0.58412(16) 0.48408(14) 0.0244(5) Uani 1 1 d . . . . .
C00H C 0.56873(15) 0.50593(15) 0.28354(14) 0.0222(4) Uani 1 1 d . . . . .
C00I C 0.41486(15) 0.62640(15) 0.28115(14) 0.0234(5) Uani 1 1 d . . . . .
C00K C 0.70333(15) 0.48973(15) 0.37251(14) 0.0240(5) Uani 1 1 d . . . . .
C00P C 0.46158(14) 0.52268(15) 0.27864(13) 0.0218(4) Uani 1 1 d . . . . .
H00P H 0.4363 0.4887 0.3331 0.026 Uiso 1 1 calc R . . . .
C00S C 0.43357(15) 0.48029(16) 0.20172(14) 0.0264(5) Uani 1 1 d . . . . .
C00U C 0.82656(16) 0.31910(16) 0.48590(15) 0.0278(5) Uani 1 1 d . . . . .
H00U H 0.7658 0.3031 0.4937 0.033 Uiso 1 1 calc R . . . .
C00V C 0.92271(15) 0.43521(16) 0.45721(15) 0.0268(5) Uani 1 1 d . . . . .
H00V H 0.9287 0.4990 0.4459 0.032 Uiso 1 1 calc R . . . .
C00X C 0.76157(16) 0.65683(17) 0.42102(16) 0.0313(5) Uani 1 1 d . . . . .
H00X H 0.7707 0.6462 0.3609 0.038 Uiso 1 1 calc R . . . .
C00Y C 0.99583(17) 0.27129(17) 0.47898(15) 0.0310(5) Uani 1 1 d . . . . .
H00Y H 1.0512 0.2231 0.4822 0.037 Uiso 1 1 calc R . . . .
C00Z C 1.00336(16) 0.36436(16) 0.46192(15) 0.0300(5) Uani 1 1 d . . . . .
H00Z H 1.0642 0.3800 0.4533 0.036 Uiso 1 1 calc R . . . .
C01D C 0.46270(17) 0.69824(18) 0.25417(18) 0.0374(6) Uani 1 1 d . . . . .
H01D H 0.5276 0.6839 0.2331 0.045 Uiso 1 1 calc R . . . .
C01I C 0.63118(17) 0.5013(2) 0.20964(15) 0.0407(7) Uani 1 1 d . . . . .
H01I H 0.6072 0.5054 0.1539 0.049 Uiso 1 1 calc R . . . .
C01J C 0.76332(17) 0.74478(18) 0.44476(18) 0.0370(6) Uani 1 1 d . . . . .
H01J H 0.7740 0.7936 0.4008 0.044 Uiso 1 1 calc R . . . .
C01K C 0.73531(17) 0.69012(18) 0.59556(17) 0.0352(6) Uani 1 1 d . . . . .
H01K H 0.7265 0.7011 0.6556 0.042 Uiso 1 1 calc R . . . .
C01M C 0.76269(17) 0.4848(2) 0.29639(16) 0.0431(7) Uani 1 1 d . . . . .
H01M H 0.8290 0.4771 0.3002 0.052 Uiso 1 1 calc R . . . .
C01O C 0.74958(17) 0.76188(18) 0.53195(19) 0.0381(6) Uani 1 1 d . . . . .
H01O H 0.7500 0.8224 0.5480 0.046 Uiso 1 1 calc R . . . .
C01S C 0.38974(18) 0.4917(2) 0.05378(17) 0.0458(7) Uani 1 1 d . . . . .
H01S H 0.3785 0.5278 -0.0011 0.055 Uiso 1 1 calc R . . . .
C01V C 0.3230(2) 0.81330(19) 0.28792(19) 0.0459(7) Uani 1 1 d . . . . .
H01V H 0.2920 0.8770 0.2907 0.055 Uiso 1 1 calc R . . . .
C01X C 0.39665(19) 0.3473(2) 0.1444(2) 0.0474(7) Uani 1 1 d . . . . .
H01X H 0.3894 0.2837 0.1526 0.057 Uiso 1 1 calc R . . . .
C01Z C 0.72827(18) 0.4909(3) 0.21448(17) 0.0555(9) Uani 1 1 d . . . . .
C02H C 0.7958(2) 0.4908(4) 0.13268(19) 0.1000(18) Uani 1 1 d . . . . .
H02D H 0.7651 0.4770 0.0833 0.150 Uiso 1 1 calc GR . . . .
H02E H 0.8532 0.4427 0.1424 0.150 Uiso 1 1 calc GR . . . .
H02F H 0.8128 0.5526 0.1194 0.150 Uiso 1 1 calc GR . . . .
C011 C 0.73390(15) 0.60204(17) 0.57178(15) 0.0283(5) Uani 1 1 d . . . . .
H011 H 0.7241 0.5531 0.6160 0.034 Uiso 1 1 calc R . . . .
C014 C 0.32018(16) 0.65011(17) 0.31089(14) 0.0288(5) Uani 1 1 d . . . . .
H014 H 0.2860 0.6016 0.3294 0.035 Uiso 1 1 calc R . . . .
C015 C 0.90687(17) 0.24866(17) 0.49143(15) 0.0310(5) Uani 1 1 d . . . . .
H015 H 0.9011 0.1849 0.5037 0.037 Uiso 1 1 calc R . . . .
C017 C 0.42420(16) 0.38705(18) 0.21232(17) 0.0341(6) Uani 1 1 d . . . . .
H017 H 0.4368 0.3502 0.2665 0.041 Uiso 1 1 calc R . . . .
C018 C 0.41610(16) 0.53262(19) 0.12182(15) 0.0327(5) Uani 1 1 d . . . . .
H018 H 0.4221 0.5965 0.1135 0.039 Uiso 1 1 calc R . . . .
C019 C 0.27449(19) 0.74240(19) 0.31422(16) 0.0392(6) Uani 1 1 d . . . . .
H019 H 0.2094 0.7570 0.3347 0.047 Uiso 1 1 calc R . . . .
C020 C 0.37975(19) 0.3998(2) 0.0651(2) 0.0511(8) Uani 1 1 d . . . . .
H020 H 0.3613 0.3725 0.0185 0.061 Uiso 1 1 calc R . . . .
C021 C 0.4168(2) 0.79149(19) 0.2576(2) 0.0499(8) Uani 1 1 d . . . . .
H021 H 0.4504 0.8404 0.2388 0.060 Uiso 1 1 calc R . . . .
C025 C 0.5017(5) 0.4748(3) 0.4998(5) 0.0219(12) Uani 0.5 1 d . . P B .
C1 C 0.4576(4) 0.6212(4) 0.5353(4) 0.0262(12) Uani 0.5 1 d . . P B -1
H1 H 0.4271 0.6733 0.5659 0.031 Uiso 0.5 1 calc R . P B -1
C3 C 0.5169(3) 0.6243(3) 0.4595(3) 0.0224(9) Uani 0.5 1 d . . P B -1
H3 H 0.5363 0.6779 0.4281 0.027 Uiso 0.5 1 calc R . P B -1
S2 S 0.6927(2) -0.1366(2) 0.2022(3) 0.0458(6) Uani 0.593(5) 1 d D U P C 1
S2A S 0.7057(4) -0.1628(4) 0.2065(4) 0.0458(6) Uani 0.407(5) 1 d . U P C 2
F4A F 0.7088(4) -0.3066(3) 0.1627(4) 0.1069(17) Uani 0.593(5) 1 d . U P C 1
F5A F 0.7602(5) -0.2152(4) 0.0590(4) 0.0918(19) Uani 0.593(5) 1 d . U P C 1
F6 F 0.6111(4) -0.2090(5) 0.0905(3) 0.0896(15) Uani 0.593(5) 1 d D U P C 1
F4 F 0.6476(5) -0.2781(5) 0.1185(4) 0.0672(16) Uani 0.407(5) 1 d D U P C 2
F5 F 0.7294(5) -0.1813(6) 0.0456(4) 0.0568(17) Uani 0.407(5) 1 d D U P C 2
F6A F 0.5844(4) -0.1318(6) 0.0918(3) 0.0808(18) Uani 0.407(5) 1 d . U P C 2
O0AA O 0.62599(13) -0.17112(16) 0.27168(12) 0.0546(6) Uani 1 1 d D U . . .
O4 O 0.7883(2) -0.1595(4) 0.2254(3) 0.0700(14) Uani 0.593(5) 1 d D U P C 1
O5 O 0.6679(3) -0.0497(3) 0.1472(3) 0.0660(12) Uani 0.593(5) 1 d D U P C 1
O4A O 0.7884(4) -0.2321(7) 0.2199(4) 0.082(2) Uani 0.407(5) 1 d . U P C 2
O5A O 0.7068(6) -0.0640(5) 0.1972(5) 0.080(2) Uani 0.407(5) 1 d . U P C 2
C81 C 0.6941(4) -0.2149(4) 0.1215(3) 0.0601(11) Uani 0.593(5) 1 d D U P C 1
C81A C 0.6607(8) -0.1914(8) 0.1134(7) 0.0601(11) Uani 0.407(5) 1 d . U P C 2
S1 S 0.33520(5) -0.08933(5) 0.53050(4) 0.03256(17) Uani 0.9318(12) 1 d D . P D
1
F1 F 0.32231(15) -0.22405(12) 0.65549(12) 0.0581(5) Uani 0.9318(12) 1 d D . P D
1
F2 F 0.27062(15) -0.08583(15) 0.69489(13) 0.0637(6) Uani 0.9318(12) 1 d D . P D
1
F3 F 0.41988(14) -0.13886(14) 0.67541(13) 0.0627(5) Uani 0.9318(12) 1 d D . P D
1
O1 O 0.34471(16) 0.00723(14) 0.53177(15) 0.0436(5) Uani 0.9318(12) 1 d D . P D
1
O2 O 0.24765(15) -0.10081(17) 0.50449(15) 0.0485(6) Uani 0.9318(12) 1 d D . P D
1
O3 O 0.41935(16) -0.14674(15) 0.49062(14) 0.0429(6) Uani 0.9318(12) 1 d D . P D
1
C1A C 0.3367(2) -0.1366(2) 0.6456(2) 0.0423(7) Uani 0.9318(12) 1 d D . P D 1
O10 O 0.54233(13) -0.07430(13) 0.38805(13) 0.0424(4) Uani 1 1 d D . . . .
H10A H 0.579(2) -0.115(2) 0.3494(19) 0.040(11) Uiso 0.6667 1 d D . P . .
H10B H 0.586(2) -0.058(3) 0.420(2) 0.061(15) Uiso 0.6667 1 d D . P . .
H10C H 0.508(2) -0.110(2) 0.425(2) 0.053(13) Uiso 0.6667 1 d D . P . .
S1A S 0.4272(6) -0.1446(6) 0.5891(6) 0.03256(17) Uani 0.0682(12) 1 d D U P D 2
F10 F 0.2543(16) -0.1364(17) 0.5549(19) 0.054(4) Uani 0.0682(12) 1 d D U P D 2
F13 F 0.3096(19) -0.0085(16) 0.5158(16) 0.051(4) Uani 0.0682(12) 1 d D U P D 2
F19 F 0.2667(17) -0.0403(19) 0.6490(16) 0.058(4) Uani 0.0682(12) 1 d D U P D 2
O6 O 0.4740(17) -0.0735(15) 0.6107(17) 0.043(4) Uani 0.0682(12) 1 d D U P D 2
O7 O 0.4212(19) -0.2188(14) 0.6571(13) 0.045(4) Uani 0.0682(12) 1 d D U P D 2
O20 O 0.457(2) -0.173(2) 0.5028(13) 0.038(4) Uani 0.0682(12) 1 d D U P D 2
C20 C 0.3051(12) -0.0807(14) 0.5799(15) 0.0423(7) Uani 0.0682(12) 1 d D U P D 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
P004 N02B 2.039(5) 2_557 ?
P004 N02F 2.076(5) 2_557 ?
P004 C02D 1.840(4) . ?
N02B P004 2.039(5) 2_557 ?
N02B N02F 0.898(5) 2_557 ?
N02B C00L 1.502(5) . ?
N02B C02D 1.009(7) 2_557 ?
N02B C02D 1.344(8) . ?
N02B C4 1.360(7) . ?
N02F P004 2.076(5) 2_557 ?
N02F N02B 0.898(5) 2_557 ?
N02F C00L 1.448(4) 2_557 ?
N02F C02D 1.154(8) 2_557 ?
N02F C02D 1.347(8) . ?
N02F C5 1.380(7) . ?
C00J C00L 1.390(3) . ?
C00J C00T 1.529(3) . ?
C00J C01A 1.378(3) . ?
C00L N02F 1.448(4) 2_557 ?
C00L C00N 1.392(3) . ?
C00M C00O 1.382(3) . ?
C00M C00R 1.527(3) . ?
C00M C01E 1.390(3) . ?
C00N C00R 1.521(3) . ?
C00N C01C 1.381(3) . ?
C00O H00O 0.9500 . ?
C00O C013 1.387(3) . ?
C00Q C00T 1.524(3) . ?
C00Q C01F 1.390(3) . ?
C00Q C01G 1.387(3) . ?
C00R H00R 1.0000 . ?
C00R C010 1.531(3) . ?
C00T H00T 1.0000 . ?
C00T C00W 1.529(3) . ?
C00W C01H 1.390(3) . ?
C00W C016 1.388(3) . ?
C01A H01A 0.9500 . ?
C01A C01R 1.391(3) . ?
C01B H01B 0.9500 . ?
C01B C01P 1.383(4) . ?
C01B C013 1.378(3) . ?
C01C H01C 0.9500 . ?
C01C C01R 1.387(4) . ?
C01E H01E 0.9500 . ?
C01E C01P 1.382(3) . ?
C01F H01F 0.9500 . ?
C01F C01Q 1.389(4) . ?
C01G H01G 0.9500 . ?
C01G C01U 1.388(4) . ?
C01H H01H 0.9500 . ?
C01H C022 1.383(4) . ?
C01L H01L 0.9500 . ?
C01L C010 1.391(4) . ?
C01L C024 1.381(4) . ?
C01N H01N 0.9500 . ?
C01N C01Q 1.373(4) . ?
C01N C01U 1.380(4) . ?
C01P H01P 0.9500 . ?
C01Q H01Q 0.9500 . ?
C01R C027 1.511(4) . ?
C01T H01T 0.9500 . ?
C01T C016 1.387(4) . ?
C01T C023 1.374(4) . ?
C01U H01U 0.9500 . ?
C01Y H01Y 0.9500 . ?
C01Y C010 1.385(4) . ?
C01Y C029 1.400(4) . ?
C02D N02B 1.009(7) 2_557 ?
C02D N02F 1.154(8) 2_557 ?
C02D C02D 0.724(7) 2_557 ?
C013 H013 0.9500 . ?
C016 H016 0.9500 . ?
C022 H022 0.9500 . ?
C022 C023 1.378(4) . ?
C023 H023 0.9500 . ?
C024 H024 0.9500 . ?
C024 C026 1.375(5) . ?
C026 H026 0.9500 . ?
C026 C029 1.371(5) . ?
C027 H02A 0.9800 . ?
C027 H02B 0.9800 . ?
C027 H02C 0.9800 . ?
C029 H029 0.9500 . ?
C4 H4 0.9500 . ?
C4 C5 1.379(7) . ?
C5 H5 0.9500 . ?
P003 N02C 1.999(5) 2_666 ?
P003 N028 2.102(5) 2_666 ?
P003 C025 1.824(4) . ?
N02C P003 1.999(5) 2_666 ?
N02C N028 0.890(4) 2_666 ?
N02C C00D 1.464(4) 2_666 ?
N02C C025 1.343(9) . ?
N02C C025 1.076(8) 2_666 ?
N02C C1 1.364(8) . ?
N028 P003 2.102(5) 2_666 ?
N028 N02C 0.890(4) 2_666 ?
N028 C00D 1.480(4) . ?
N028 C025 1.350(8) . ?
N028 C025 1.084(8) 2_666 ?
N028 C3 1.384(7) . ?
C00D N02C 1.464(4) 2_666 ?
C00D C00H 1.393(3) . ?
C00D C00K 1.387(3) . ?
C00E C00F 1.528(3) . ?
C00E C00U 1.391(3) . ?
C00E C00V 1.388(3) . ?
C00F H00F 1.0000 . ?
C00F C00G 1.529(3) . ?
C00F C00K 1.524(3) . ?
C00G C00X 1.389(3) . ?
C00G C011 1.394(3) . ?
C00H C00P 1.527(3) . ?
C00H C01I 1.379(3) . ?
C00I C00P 1.529(3) . ?
C00I C01D 1.380(3) . ?
C00I C014 1.385(3) . ?
C00K C01M 1.382(3) . ?
C00P H00P 1.0000 . ?
C00P C00S 1.529(3) . ?
C00S C017 1.389(3) . ?
C00S C018 1.385(3) . ?
C00U H00U 0.9500 . ?
C00U C015 1.383(3) . ?
C00V H00V 0.9500 . ?
C00V C00Z 1.389(3) . ?
C00X H00X 0.9500 . ?
C00X C01J 1.387(4) . ?
C00Y H00Y 0.9500 . ?
C00Y C00Z 1.382(3) . ?
C00Y C015 1.386(3) . ?
C00Z H00Z 0.9500 . ?
C01D H01D 0.9500 . ?
C01D C021 1.391(4) . ?
C01I H01I 0.9500 . ?
C01I C01Z 1.390(4) . ?
C01J H01J 0.9500 . ?
C01J C01O 1.383(4) . ?
C01K H01K 0.9500 . ?
C01K C01O 1.382(4) . ?
C01K C011 1.388(3) . ?
C01M H01M 0.9500 . ?
C01M C01Z 1.390(4) . ?
C01O H01O 0.9500 . ?
C01S H01S 0.9500 . ?
C01S C018 1.391(4) . ?
C01S C020 1.373(4) . ?
C01V H01V 0.9500 . ?
C01V C019 1.374(4) . ?
C01V C021 1.373(4) . ?
C01X H01X 0.9500 . ?
C01X C017 1.388(4) . ?
C01X C020 1.376(4) . ?
C01Z C02H 1.515(4) . ?
C02H H02D 0.9800 . ?
C02H H02E 0.9800 . ?
C02H H02F 0.9800 . ?
C011 H011 0.9500 . ?
C014 H014 0.9500 . ?
C014 C019 1.377(3) . ?
C015 H015 0.9500 . ?
C017 H017 0.9500 . ?
C018 H018 0.9500 . ?
C019 H019 0.9500 . ?
C020 H020 0.9500 . ?
C021 H021 0.9500 . ?
C025 N02C 1.076(8) 2_666 ?
C025 N028 1.084(8) 2_666 ?
C025 C025 0.729(7) 2_666 ?
C1 H1 0.9500 . ?
C1 C3 1.380(7) . ?
C3 H3 0.9500 . ?
S2 O0AA 1.484(4) . ?
S2 O4 1.424(4) . ?
S2 O5 1.441(4) . ?
S2 C81 1.786(4) . ?
S2A O0AA 1.466(6) . ?
S2A O4A 1.410(8) . ?
S2A O5A 1.440(8) . ?
S2A C81A 1.764(12) . ?
F4A C81 1.397(7) . ?
F5A C81 1.287(7) . ?
F6 C81 1.321(4) . ?
F4 C81A 1.315(12) . ?
F5 C81A 1.384(11) . ?
F6A C81A 1.299(13) . ?
S1 O1 1.452(2) . ?
S1 O2 1.416(2) . ?
S1 O3 1.451(2) . ?
S1 C1A 1.825(3) . ?
F1 C1A 1.329(3) . ?
F2 C1A 1.316(3) . ?
F3 C1A 1.325(3) . ?
O10 H10A 0.936(17) . ?
O10 H10B 0.921(18) . ?
O10 H10C 0.915(17) . ?
S1A O6 1.444(15) . ?
S1A O7 1.425(15) . ?
S1A O20 1.440(16) . ?
S1A C20 1.827(16) . ?
F10 C20 1.321(18) . ?
F13 C20 1.364(18) . ?
F19 C20 1.298(18) . ?

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
N02B P004 N02F 63.12(15) 2_557 2_557 ?
C02D P004 N02B 29.6(2) . 2_557 ?
C02D P004 N02F 33.6(3) . 2_557 ?
N02F N02B P004 153.7(5) 2_557 2_557 ?
N02F N02B C00L 69.0(4) 2_557 . ?
N02F N02B C02D 89.7(5) 2_557 2_557 ?
N02F N02B C02D 58.0(4) 2_557 . ?
N02F N02B C4 168.9(6) 2_557 . ?
C00L N02B P004 137.1(3) . 2_557 ?
C02D N02B P004 96.1(4) . 2_557 ?
C02D N02B P004 64.2(3) 2_557 2_557 ?
C02D N02B C00L 126.8(4) . . ?
C02D N02B C00L 158.7(5) 2_557 . ?
C02D N02B C02D 32.0(5) 2_557 . ?
C02D N02B C4 79.4(4) 2_557 . ?
C02D N02B C4 111.3(5) . . ?
C4 N02B P004 15.3(2) . 2_557 ?
C4 N02B C00L 121.8(4) . . ?
N02B N02F P004 142.6(4) 2_557 2_557 ?
N02B N02F C00L 75.6(4) 2_557 2_557 ?
N02B N02F C02D 80.8(4) 2_557 2_557 ?
N02B N02F C02D 48.5(3) 2_557 . ?
N02B N02F C5 157.7(5) 2_557 . ?
C00L N02F P004 141.2(3) 2_557 2_557 ?
C02D N02F P004 94.4(3) . 2_557 ?
C02D N02F P004 61.9(3) 2_557 2_557 ?
C02D N02F C00L 156.0(4) 2_557 2_557 ?
C02D N02F C00L 124.1(4) . 2_557 ?
C02D N02F C02D 32.5(4) 2_557 . ?
C02D N02F C5 109.5(4) . . ?
C02D N02F C5 77.0(4) 2_557 . ?
C5 N02F P004 15.1(2) . 2_557 ?
C5 N02F C00L 126.2(4) . 2_557 ?
C00L C00J C00T 121.20(19) . . ?
C01A C00J C00L 117.2(2) . . ?
C01A C00J C00T 121.5(2) . . ?
N02F C00L N02B 35.37(19) 2_557 . ?
C00J C00L N02B 118.0(2) . . ?
C00J C00L N02F 116.9(2) . 2_557 ?
C00J C00L C00N 123.4(2) . . ?
C00N C00L N02B 115.0(2) . . ?
C00N C00L N02F 117.4(2) . 2_557 ?
C00O C00M C00R 122.4(2) . . ?
C00O C00M C01E 118.8(2) . . ?
C01E C00M C00R 118.7(2) . . ?
C00L C00N C00R 121.52(19) . . ?
C01C C00N C00L 116.9(2) . . ?
C01C C00N C00R 121.5(2) . . ?
C00M C00O H00O 119.8 . . ?
C00M C00O C013 120.4(2) . . ?
C013 C00O H00O 119.8 . . ?
C01F C00Q C00T 123.1(2) . . ?
C01G C00Q C00T 118.5(2) . . ?
C01G C00Q C01F 118.4(2) . . ?
C00M C00R H00R 106.2 . . ?
C00M C00R C010 113.35(18) . . ?
C00N C00R C00M 111.91(18) . . ?
C00N C00R H00R 106.2 . . ?
C00N C00R C010 112.27(18) . . ?
C010 C00R H00R 106.2 . . ?
C00J C00T H00T 106.4 . . ?
C00Q C00T C00J 112.01(18) . . ?
C00Q C00T H00T 106.4 . . ?
C00Q C00T C00W 114.39(18) . . ?
C00W C00T C00J 110.61(18) . . ?
C00W C00T H00T 106.4 . . ?
C01H C00W C00T 122.5(2) . . ?
C016 C00W C00T 119.4(2) . . ?
C016 C00W C01H 118.1(2) . . ?
C00J C01A H01A 119.1 . . ?
C00J C01A C01R 121.8(2) . . ?
C01R C01A H01A 119.1 . . ?
C01P C01B H01B 120.3 . . ?
C013 C01B H01B 120.3 . . ?
C013 C01B C01P 119.5(2) . . ?
C00N C01C H01C 119.0 . . ?
C00N C01C C01R 122.0(2) . . ?
C01R C01C H01C 119.0 . . ?
C00M C01E H01E 119.7 . . ?
C01P C01E C00M 120.6(2) . . ?
C01P C01E H01E 119.7 . . ?
C00Q C01F H01F 119.8 . . ?
C01Q C01F C00Q 120.4(2) . . ?
C01Q C01F H01F 119.8 . . ?
C00Q C01G H01G 119.5 . . ?
C00Q C01G C01U 121.0(2) . . ?
C01U C01G H01G 119.5 . . ?
C00W C01H H01H 119.6 . . ?
C022 C01H C00W 120.8(2) . . ?
C022 C01H H01H 119.6 . . ?
C010 C01L H01L 119.4 . . ?
C024 C01L H01L 119.4 . . ?
C024 C01L C010 121.2(3) . . ?
C01Q C01N H01N 120.2 . . ?
C01Q C01N C01U 119.7(2) . . ?
C01U C01N H01N 120.2 . . ?
C01B C01P H01P 119.9 . . ?
C01E C01P C01B 120.2(2) . . ?
C01E C01P H01P 119.9 . . ?
C01F C01Q H01Q 119.7 . . ?
C01N C01Q C01F 120.6(2) . . ?
C01N C01Q H01Q 119.7 . . ?
C01A C01R C027 119.9(2) . . ?
C01C C01R C01A 118.7(2) . . ?
C01C C01R C027 121.4(2) . . ?
C016 C01T H01T 120.0 . . ?
C023 C01T H01T 120.0 . . ?
C023 C01T C016 120.0(3) . . ?
C01G C01U H01U 120.0 . . ?
C01N C01U C01G 120.0(3) . . ?
C01N C01U H01U 120.0 . . ?
C010 C01Y H01Y 120.0 . . ?
C010 C01Y C029 120.1(3) . . ?
C029 C01Y H01Y 120.0 . . ?
N02B C02D P004 86.2(4) 2_557 . ?
N02B C02D P004 125.7(6) . . ?
N02B C02D N02B 148.0(5) 2_557 . ?
N02B C02D N02F 169.5(5) 2_557 2_557 ?
N02B C02D N02F 106.4(3) . . ?
N02B C02D N02F 41.8(4) 2_557 . ?
N02F C02D P004 127.9(5) . . ?
N02F C02D P004 84.5(4) 2_557 . ?
N02F C02D N02B 41.3(3) 2_557 . ?
N02F C02D N02F 147.5(4) 2_557 . ?
C02D C02D P004 172.3(14) 2_557 . ?
C02D C02D N02B 47.6(10) 2_557 . ?
C02D C02D N02B 100.4(14) 2_557 2_557 ?
C02D C02D N02F 58.9(11) 2_557 . ?
C02D C02D N02F 88.6(12) 2_557 2_557 ?
C01L C010 C00R 118.8(2) . . ?
C01Y C010 C00R 122.8(2) . . ?
C01Y C010 C01L 118.4(2) . . ?
C00O C013 H013 119.8 . . ?
C01B C013 C00O 120.4(2) . . ?
C01B C013 H013 119.8 . . ?
C00W C016 H016 119.5 . . ?
C01T C016 C00W 121.1(2) . . ?
C01T C016 H016 119.5 . . ?
C01H C022 H022 119.8 . . ?
C023 C022 C01H 120.3(3) . . ?
C023 C022 H022 119.8 . . ?
C01T C023 C022 119.8(3) . . ?
C01T C023 H023 120.1 . . ?
C022 C023 H023 120.1 . . ?
C01L C024 H024 120.0 . . ?
C026 C024 C01L 120.1(3) . . ?
C026 C024 H024 120.0 . . ?
C024 C026 H026 120.1 . . ?
C029 C026 C024 119.7(3) . . ?
C029 C026 H026 120.1 . . ?
C01R C027 H02A 109.5 . . ?
C01R C027 H02B 109.5 . . ?
C01R C027 H02C 109.5 . . ?
H02A C027 H02B 109.5 . . ?
H02A C027 H02C 109.5 . . ?
H02B C027 H02C 109.5 . . ?
C01Y C029 H029 119.7 . . ?
C026 C029 C01Y 120.6(3) . . ?
C026 C029 H029 119.7 . . ?
N02B C4 H4 127.1 . . ?
N02B C4 C5 105.9(4) . . ?
C5 C4 H4 127.1 . . ?
N02F C5 H5 126.5 . . ?
C4 C5 N02F 107.0(4) . . ?
C4 C5 H5 126.5 . . ?
N02C P003 N028 63.28(15) 2_666 2_666 ?
C025 P003 N02C 32.3(3) . 2_666 ?
C025 P003 N028 31.0(3) . 2_666 ?
N028 N02C P003 150.6(4) 2_666 2_666 ?
N028 N02C C00D 73.3(4) 2_666 2_666 ?
N028 N02C C025 53.5(4) 2_666 . ?
N028 N02C C025 86.2(5) 2_666 2_666 ?
N028 N02C C1 163.7(6) 2_666 . ?
C00D N02C P003 135.4(3) 2_666 2_666 ?
C025 N02C P003 64.9(3) 2_666 2_666 ?
C025 N02C P003 97.6(4) . 2_666 ?
C025 N02C C00D 126.8(4) . 2_666 ?
C025 N02C C00D 159.5(5) 2_666 2_666 ?
C025 N02C C025 32.8(4) 2_666 . ?
C025 N02C C1 77.5(4) 2_666 . ?
C025 N02C C1 110.2(5) . . ?
C1 N02C P003 13.3(2) . 2_666 ?
C1 N02C C00D 122.9(4) . 2_666 ?
N02C N028 P003 144.9(4) 2_666 2_666 ?
N02C N028 C00D 71.5(4) 2_666 . ?
N02C N028 C025 52.7(4) 2_666 . ?
N02C N028 C025 85.1(5) 2_666 2_666 ?
N02C N028 C3 163.4(5) 2_666 . ?
C00D N028 P003 142.7(3) . 2_666 ?
C025 N028 P003 92.7(3) . 2_666 ?
C025 N028 P003 60.2(3) 2_666 2_666 ?
C025 N028 C00D 124.2(4) . . ?
C025 N028 C00D 156.5(5) 2_666 . ?
C025 N028 C025 32.5(4) 2_666 . ?
C025 N028 C3 110.9(4) . . ?
C025 N028 C3 78.4(4) 2_666 . ?
C3 N028 P003 18.5(2) . 2_666 ?
C3 N028 C00D 124.9(4) . . ?
N02C C00D N028 35.19(19) 2_666 . ?
C00H C00D N02C 116.3(2) . 2_666 ?
C00H C00D N028 117.5(2) . . ?
C00K C00D N02C 116.6(2) . 2_666 ?
C00K C00D N028 116.6(2) . . ?
C00K C00D C00H 123.57(19) . . ?
C00U C00E C00F 117.78(19) . . ?
C00V C00E C00F 123.3(2) . . ?
C00V C00E C00U 118.9(2) . . ?
C00E C00F H00F 106.1 . . ?
C00E C00F C00G 115.13(17) . . ?
C00G C00F H00F 106.1 . . ?
C00K C00F C00E 110.52(17) . . ?
C00K C00F H00F 106.1 . . ?
C00K C00F C00G 112.18(18) . . ?
C00X C00G C00F 123.2(2) . . ?
C00X C00G C011 118.1(2) . . ?
C011 C00G C00F 118.75(19) . . ?
C00D C00H C00P 120.58(18) . . ?
C01I C00H C00D 117.0(2) . . ?
C01I C00H C00P 122.29(19) . . ?
C01D C00I C00P 122.9(2) . . ?
C01D C00I C014 118.1(2) . . ?
C014 C00I C00P 119.1(2) . . ?
C00D C00K C00F 121.56(19) . . ?
C01M C00K C00D 116.9(2) . . ?
C01M C00K C00F 121.51(19) . . ?
C00H C00P C00I 111.86(17) . . ?
C00H C00P H00P 106.3 . . ?
C00H C00P C00S 112.97(17) . . ?
C00I C00P H00P 106.3 . . ?
C00I C00P C00S 112.56(17) . . ?
C00S C00P H00P 106.3 . . ?
C017 C00S C00P 119.3(2) . . ?
C018 C00S C00P 121.8(2) . . ?
C018 C00S C017 118.9(2) . . ?
C00E C00U H00U 119.5 . . ?
C015 C00U C00E 120.9(2) . . ?
C015 C00U H00U 119.5 . . ?
C00E C00V H00V 119.9 . . ?
C00E C00V C00Z 120.1(2) . . ?
C00Z C00V H00V 119.9 . . ?
C00G C00X H00X 119.6 . . ?
C01J C00X C00G 120.8(2) . . ?
C01J C00X H00X 119.6 . . ?
C00Z C00Y H00Y 120.2 . . ?
C00Z C00Y C015 119.6(2) . . ?
C015 C00Y H00Y 120.2 . . ?
C00V C00Z H00Z 119.7 . . ?
C00Y C00Z C00V 120.6(2) . . ?
C00Y C00Z H00Z 119.7 . . ?
C00I C01D H01D 119.7 . . ?
C00I C01D C021 120.6(2) . . ?
C021 C01D H01D 119.7 . . ?
C00H C01I H01I 119.1 . . ?
C00H C01I C01Z 121.9(2) . . ?
C01Z C01I H01I 119.1 . . ?
C00X C01J H01J 119.8 . . ?
C01O C01J C00X 120.5(2) . . ?
C01O C01J H01J 119.8 . . ?
C01O C01K H01K 120.0 . . ?
C01O C01K C011 120.1(2) . . ?
C011 C01K H01K 120.0 . . ?
C00K C01M H01M 119.0 . . ?
C00K C01M C01Z 122.0(2) . . ?
C01Z C01M H01M 119.0 . . ?
C01J C01O H01O 120.3 . . ?
C01K C01O C01J 119.4(2) . . ?
C01K C01O H01O 120.3 . . ?
C018 C01S H01S 119.7 . . ?
C020 C01S H01S 119.7 . . ?
C020 C01S C018 120.6(3) . . ?
C019 C01V H01V 120.2 . . ?
C021 C01V H01V 120.2 . . ?
C021 C01V C019 119.6(2) . . ?
C017 C01X H01X 120.0 . . ?
C020 C01X H01X 120.0 . . ?
C020 C01X C017 120.1(3) . . ?
C01I C01Z C02H 121.5(2) . . ?
C01M C01Z C01I 118.6(2) . . ?
C01M C01Z C02H 119.8(2) . . ?
C01Z C02H H02D 109.5 . . ?
C01Z C02H H02E 109.5 . . ?
C01Z C02H H02F 109.5 . . ?
H02D C02H H02E 109.5 . . ?
H02D C02H H02F 109.5 . . ?
H02E C02H H02F 109.5 . . ?
C00G C011 H011 119.4 . . ?
C01K C011 C00G 121.1(2) . . ?
C01K C011 H011 119.4 . . ?
C00I C014 H014 119.3 . . ?
C019 C014 C00I 121.5(2) . . ?
C019 C014 H014 119.3 . . ?
C00U C015 C00Y 119.9(2) . . ?
C00U C015 H015 120.1 . . ?
C00Y C015 H015 120.1 . . ?
C00S C017 H017 119.7 . . ?
C01X C017 C00S 120.6(3) . . ?
C01X C017 H017 119.7 . . ?
C00S C018 C01S 120.1(3) . . ?
C00S C018 H018 120.0 . . ?
C01S C018 H018 120.0 . . ?
C01V C019 C014 119.9(2) . . ?
C01V C019 H019 120.0 . . ?
C014 C019 H019 120.0 . . ?
C01S C020 C01X 119.8(2) . . ?
C01S C020 H020 120.1 . . ?
C01X C020 H020 120.1 . . ?
C01D C021 H021 119.8 . . ?
C01V C021 C01D 120.3(3) . . ?
C01V C021 H021 119.8 . . ?
N02C C025 P003 129.9(6) . . ?
N02C C025 P003 82.8(4) 2_666 . ?
N02C C025 N02C 147.2(4) 2_666 . ?
N02C C025 N028 170.9(5) 2_666 2_666 ?
N02C C025 N028 41.1(4) 2_666 . ?
N02C C025 N028 106.2(3) . . ?
N028 C025 P003 123.7(5) . . ?
N028 C025 P003 88.8(4) 2_666 . ?
N028 C025 N02C 41.3(3) 2_666 . ?
N028 C025 N028 147.5(4) 2_666 . ?
C025 C025 P003 176.7(15) 2_666 . ?
C025 C025 N02C 94.2(13) 2_666 2_666 ?
C025 C025 N02C 53.1(11) 2_666 . ?
C025 C025 N028 94.3(13) 2_666 2_666 ?
C025 C025 N028 53.2(11) 2_666 . ?
N02C C1 H1 126.1 . . ?
N02C C1 C3 107.9(4) . . ?
C3 C1 H1 126.1 . . ?
N028 C3 H3 127.6 . . ?
C1 C3 N028 104.8(4) . . ?
C1 C3 H3 127.6 . . ?
O0AA S2 C81 100.6(3) . . ?
O4 S2 O0AA 112.7(3) . . ?
O4 S2 O5 115.1(4) . . ?
O4 S2 C81 102.4(3) . . ?
O5 S2 O0AA 123.0(3) . . ?
O5 S2 C81 97.8(4) . . ?
O0AA S2A C81A 100.0(5) . . ?
O4A S2A O0AA 114.7(5) . . ?
O4A S2A O5A 122.0(6) . . ?
O4A S2A C81A 104.9(6) . . ?
O5A S2A O0AA 103.6(4) . . ?
O5A S2A C81A 109.5(6) . . ?
F4A C81 S2 108.3(4) . . ?
F5A C81 S2 115.8(4) . . ?
F5A C81 F4A 105.5(5) . . ?
F5A C81 F6 111.1(5) . . ?
F6 C81 S2 114.2(4) . . ?
F6 C81 F4A 100.3(4) . . ?
F4 C81A S2A 114.8(8) . . ?
F4 C81A F5 107.4(8) . . ?
F5 C81A S2A 105.0(8) . . ?
F6A C81A S2A 111.9(7) . . ?
F6A C81A F4 110.7(10) . . ?
F6A C81A F5 106.4(8) . . ?
O1 S1 C1A 103.69(13) . . ?
O2 S1 O1 115.44(14) . . ?
O2 S1 O3 115.69(14) . . ?
O2 S1 C1A 104.99(14) . . ?
O3 S1 O1 112.44(13) . . ?
O3 S1 C1A 102.55(13) . . ?
F1 C1A S1 110.6(2) . . ?
F2 C1A S1 111.5(2) . . ?
F2 C1A F1 108.1(2) . . ?
F2 C1A F3 108.2(2) . . ?
F3 C1A S1 110.8(2) . . ?
F3 C1A F1 107.5(3) . . ?
H10A O10 H10B 105(2) . . ?
H10A O10 H10C 106(2) . . ?
H10B O10 H10C 107(2) . . ?
O6 S1A C20 102.6(12) . . ?
O7 S1A O6 114.7(15) . . ?
O7 S1A O20 115.6(15) . . ?
O7 S1A C20 104.9(13) . . ?
O20 S1A O6 113.2(16) . . ?
O20 S1A C20 104.0(14) . . ?
F10 C20 S1A 109.5(16) . . ?
F10 C20 F13 109(2) . . ?
F13 C20 S1A 105.8(16) . . ?
F19 C20 S1A 114.5(17) . . ?
F19 C20 F10 113(2) . . ?
F19 C20 F13 105(2) . . ?

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
P004 N02B C00L N02F -175.8(6) 2_557 . . 2_557 ?
P004 N02B C00L C00J -78.1(4) 2_557 . . . ?
P004 N02B C00L C00N 81.4(4) 2_557 . . . ?
P004 N02B C02D P004 178.7(4) 2_557 . . . ?
P004 N02B C02D N02B 3.6(10) 2_557 . . 2_557 ?
P004 N02B C02D N02F -1.3(4) 2_557 . . . ?
P004 N02B C02D N02F 175.2(4) 2_557 . . 2_557 ?
P004 N02B C02D C02D 3.6(10) 2_557 . . 2_557 ?
P004 N02B C4 C5 4.8(6) 2_557 . . . ?
P004 N02F C02D P004 -178.7(4) 2_557 . . . ?
P004 N02F C02D N02B -174.8(5) 2_557 . . 2_557 ?
P004 N02F C02D N02B 1.3(4) 2_557 . . . ?
P004 N02F C02D N02F -3.0(9) 2_557 . . 2_557 ?
P004 N02F C02D C02D -3.0(9) 2_557 . . 2_557 ?
P004 N02F C5 C4 -4.5(5) 2_557 . . . ?
N02B P004 C02D N02B -177.4(7) 2_557 . . . ?
N02B P004 C02D N02F 2.7(3) 2_557 . . . ?
N02B P004 C02D N02F -175.1(6) 2_557 . . 2_557 ?
N02B N02F C02D P004 -4.0(5) 2_557 . . . ?
N02B N02F C02D N02B 176.1(6) 2_557 . . . ?
N02B N02F C02D N02F 171.8(12) 2_557 . . 2_557 ?
N02B N02F C02D C02D 171.8(12) 2_557 . . 2_557 ?
N02B N02F C5 C4 -8.5(14) 2_557 . . . ?
N02B C00L C00N C00R 24.7(3) . . . . ?
N02B C00L C00N C01C -158.1(3) . . . . ?
N02B C4 C5 N02F 0.3(5) . . . . ?
N02F P004 C02D N02B -2.3(3) 2_557 . . . ?
N02F P004 C02D N02B 175.1(6) 2_557 . . 2_557 ?
N02F P004 C02D N02F 177.7(7) 2_557 . . . ?
N02F N02B C00L C00J 97.7(4) 2_557 . . . ?
N02F N02B C00L C00N -102.8(4) 2_557 . . . ?
N02F N02B C02D P004 3.5(5) 2_557 . . . ?
N02F N02B C02D N02B -171.6(12) 2_557 . . 2_557 ?
N02F N02B C02D N02F -176.5(5) 2_557 . . . ?
N02F N02B C02D C02D -171.6(12) 2_557 . . 2_557 ?
N02F N02B C4 C5 15(3) 2_557 . . . ?
N02F C00L C00N C00R -14.8(4) 2_557 . . . ?
N02F C00L C00N C01C 162.4(3) 2_557 . . . ?
C00J C00L C00N C00R -177.1(2) . . . . ?
C00J C00L C00N C01C 0.1(3) . . . . ?
C00J C00T C00W C01H -33.0(3) . . . . ?
C00J C00T C00W C016 145.7(2) . . . . ?
C00J C01A C01R C01C 0.1(4) . . . . ?
C00J C01A C01R C027 179.8(3) . . . . ?
C00L N02B C02D P004 -1.6(7) . . . . ?
C00L N02B C02D N02B -176.6(9) . . . 2_557 ?
C00L N02B C02D N02F -5.1(4) . . . 2_557 ?
C00L N02B C02D N02F 178.4(3) . . . . ?
C00L N02B C02D C02D -176.6(9) . . . 2_557 ?
C00L N02B C4 C5 -178.7(3) . . . . ?
C00L N02F C02D P004 -3.8(7) 2_557 . . . ?
C00L N02F C02D N02B 176.2(3) 2_557 . . . ?
C00L N02F C02D N02B 0.1(5) 2_557 . . 2_557 ?
C00L N02F C02D N02F 171.9(8) 2_557 . . 2_557 ?
C00L N02F C02D C02D 171.9(8) 2_557 . . 2_557 ?
C00L N02F C5 C4 -176.2(4) 2_557 . . . ?
C00L C00J C00T C00Q 150.4(2) . . . . ?
C00L C00J C00T C00W -80.7(2) . . . . ?
C00L C00J C01A C01R -0.1(4) . . . . ?
C00L C00N C00R C00M -147.1(2) . . . . ?
C00L C00N C00R C010 84.2(3) . . . . ?
C00L C00N C01C C01R -0.1(4) . . . . ?
C00M C00O C013 C01B 0.2(3) . . . . ?
C00M C00R C010 C01L 70.4(3) . . . . ?
C00M C00R C010 C01Y -109.7(3) . . . . ?
C00M C01E C01P C01B 0.9(4) . . . . ?
C00N C00R C010 C01L -161.6(2) . . . . ?
C00N C00R C010 C01Y 18.3(3) . . . . ?
C00N C01C C01R C01A 0.0(4) . . . . ?
C00N C01C C01R C027 -179.7(3) . . . . ?
C00O C00M C00R C00N -107.1(2) . . . . ?
C00O C00M C00R C010 21.1(3) . . . . ?
C00O C00M C01E C01P -1.3(4) . . . . ?
C00Q C00T C00W C01H 94.6(3) . . . . ?
C00Q C00T C00W C016 -86.7(3) . . . . ?
C00Q C01F C01Q C01N -0.4(4) . . . . ?
C00Q C01G C01U C01N 0.2(4) . . . . ?
C00R C00M C00O C013 -179.5(2) . . . . ?
C00R C00M C01E C01P 179.0(2) . . . . ?
C00R C00N C01C C01R 177.1(2) . . . . ?
C00T C00J C00L N02B -25.8(3) . . . . ?
C00T C00J C00L N02F 14.2(3) . . . 2_557 ?
C00T C00J C00L C00N 176.6(2) . . . . ?
C00T C00J C01A C01R -176.7(2) . . . . ?
C00T C00Q C01F C01Q -179.4(2) . . . . ?
C00T C00Q C01G C01U 179.4(2) . . . . ?
C00T C00W C01H C022 177.5(2) . . . . ?
C00T C00W C016 C01T -177.9(2) . . . . ?
C00W C01H C022 C023 0.8(4) . . . . ?
C01A C00J C00L N02B 157.6(3) . . . . ?
C01A C00J C00L N02F -162.3(3) . . . 2_557 ?
C01A C00J C00L C00N 0.1(3) . . . . ?
C01A C00J C00T C00Q -33.2(3) . . . . ?
C01A C00J C00T C00W 95.7(3) . . . . ?
C01C C00N C00R C00M 35.9(3) . . . . ?
C01C C00N C00R C010 -92.9(3) . . . . ?
C01E C00M C00O C013 0.8(3) . . . . ?
C01E C00M C00R C00N 72.6(3) . . . . ?
C01E C00M C00R C010 -159.2(2) . . . . ?
C01F C00Q C00T C00J 99.5(3) . . . . ?
C01F C00Q C00T C00W -27.4(3) . . . . ?
C01F C00Q C01G C01U -0.5(4) . . . . ?
C01G C00Q C00T C00J -80.5(3) . . . . ?
C01G C00Q C00T C00W 152.7(2) . . . . ?
C01G C00Q C01F C01Q 0.6(4) . . . . ?
C01H C00W C016 C01T 0.9(4) . . . . ?
C01H C022 C023 C01T -0.2(5) . . . . ?
C01L C024 C026 C029 0.2(5) . . . . ?
C01P C01B C013 C00O -0.6(4) . . . . ?
C01Q C01N C01U C01G 0.0(4) . . . . ?
C01U C01N C01Q C01F 0.1(4) . . . . ?
C02D N02B C00L N02F 4.6(4) . . . 2_557 ?
C02D N02B C00L N02F -0.3(12) 2_557 . . 2_557 ?
C02D N02B C00L C00J 102.3(4) . . . . ?
C02D N02B C00L C00J 97.4(13) 2_557 . . . ?
C02D N02B C00L C00N -103.1(13) 2_557 . . . ?
C02D N02B C00L C00N -98.2(5) . . . . ?
C02D N02B C02D P004 175.1(14) 2_557 . . . ?
C02D N02B C02D N02B 0.010(4) 2_557 . . 2_557 ?
C02D N02B C02D N02F 171.6(12) 2_557 . . 2_557 ?
C02D N02B C02D N02F -4.9(7) 2_557 . . . ?
C02D N02B C4 C5 -0.2(6) . . . . ?
C02D N02B C4 C5 2.5(5) 2_557 . . . ?
C02D N02F C02D P004 -175.8(13) 2_557 . . . ?
C02D N02F C02D N02B 4.3(6) 2_557 . . . ?
C02D N02F C02D N02B -171.8(12) 2_557 . . 2_557 ?
C02D N02F C02D N02F -0.004(3) 2_557 . . 2_557 ?
C02D N02F C5 C4 -0.3(5) . . . . ?
C02D N02F C5 C4 -2.6(5) 2_557 . . . ?
C010 C01L C024 C026 0.7(4) . . . . ?
C010 C01Y C029 C026 0.6(5) . . . . ?
C013 C01B C01P C01E 0.1(4) . . . . ?
C016 C00W C01H C022 -1.2(4) . . . . ?
C016 C01T C023 C022 -0.1(4) . . . . ?
C023 C01T C016 C00W -0.2(4) . . . . ?
C024 C01L C010 C00R 178.9(2) . . . . ?
C024 C01L C010 C01Y -1.0(4) . . . . ?
C024 C026 C029 C01Y -0.9(5) . . . . ?
C029 C01Y C010 C00R -179.6(3) . . . . ?
C029 C01Y C010 C01L 0.3(4) . . . . ?
C4 N02B C00L N02F -177.1(6) . . . 2_557 ?
C4 N02B C00L C00J -79.4(4) . . . . ?
C4 N02B C00L C00N 80.0(4) . . . . ?
C4 N02B C02D P004 -180.0(4) . . . . ?
C4 N02B C02D N02B 5.0(11) . . . 2_557 ?
C4 N02B C02D N02F 176.5(5) . . . 2_557 ?
C4 N02B C02D N02F 0.0(6) . . . . ?
C4 N02B C02D C02D 5.0(11) . . . 2_557 ?
C5 N02F C02D P004 -179.8(4) . . . . ?
C5 N02F C02D N02B -175.9(6) . . . 2_557 ?
C5 N02F C02D N02B 0.2(5) . . . . ?
C5 N02F C02D N02F -4.1(10) . . . 2_557 ?
C5 N02F C02D C02D -4.1(10) . . . 2_557 ?
P003 N02C C025 P003 -179.5(4) 2_666 . . . ?
P003 N02C C025 N02C -1.3(10) 2_666 . . 2_666 ?
P003 N02C C025 N028 173.7(5) 2_666 . . 2_666 ?
P003 N02C C025 N028 -4.1(4) 2_666 . . . ?
P003 N02C C025 C025 -1.3(10) 2_666 . . 2_666 ?
P003 N02C C1 C3 18.7(8) 2_666 . . . ?
P003 N028 C00D N02C 170.2(6) 2_666 . . 2_666 ?
P003 N028 C00D C00H -92.5(4) 2_666 . . . ?
P003 N028 C00D C00K 71.0(4) 2_666 . . . ?
P003 N028 C025 P003 179.6(4) 2_666 . . . ?
P003 N028 C025 N02C 3.8(4) 2_666 . . . ?
P003 N028 C025 N02C -173.9(5) 2_666 . . 2_666 ?
P003 N028 C025 N028 1.1(10) 2_666 . . 2_666 ?
P003 N028 C025 C025 1.1(10) 2_666 . . 2_666 ?
P003 N028 C3 C1 -12.1(4) 2_666 . . . ?
N02C P003 C025 N02C 179.0(8) 2_666 . . . ?
N02C P003 C025 N028 4.3(3) 2_666 . . . ?
N02C P003 C025 N028 -176.5(7) 2_666 . . 2_666 ?
N02C N028 C00D C00H 97.4(4) 2_666 . . . ?
N02C N028 C00D C00K -99.2(4) 2_666 . . . ?
N02C N028 C025 P003 -6.5(5) 2_666 . . . ?
N02C N028 C025 N02C 177.7(6) 2_666 . . . ?
N02C N028 C025 N028 174.9(13) 2_666 . . 2_666 ?
N02C N028 C025 C025 174.9(13) 2_666 . . 2_666 ?
N02C N028 C3 C1 -8.0(18) 2_666 . . . ?
N02C C00D C00H C00P 25.3(3) 2_666 . . . ?
N02C C00D C00H C01I -158.1(3) 2_666 . . . ?
N02C C00D C00K C00F -23.8(4) 2_666 . . . ?
N02C C00D C00K C01M 157.6(3) 2_666 . . . ?
N02C C1 C3 N028 1.0(5) . . . . ?
N028 P003 C025 N02C -4.5(3) 2_666 . . . ?
N028 P003 C025 N02C 176.5(7) 2_666 . . 2_666 ?
N028 P003 C025 N028 -179.2(7) 2_666 . . . ?
N028 N02C C025 P003 6.9(5) 2_666 . . . ?
N028 N02C C025 N02C -175.0(13) 2_666 . . 2_666 ?
N028 N02C C025 N028 -177.7(6) 2_666 . . . ?
N028 N02C C025 C025 -175.0(13) 2_666 . . 2_666 ?
N028 N02C C1 C3 4(2) 2_666 . . . ?
N028 C00D C00H C00P -14.3(4) . . . . ?
N028 C00D C00H C01I 162.3(3) . . . . ?
N028 C00D C00K C00F 15.7(4) . . . . ?
N028 C00D C00K C01M -162.9(3) . . . . ?
C00D N02C C025 P003 4.0(8) 2_666 . . . ?
C00D N02C C025 N02C -177.8(9) 2_666 . . 2_666 ?
C00D N02C C025 N028 179.4(3) 2_666 . . . ?
C00D N02C C025 N028 -2.9(5) 2_666 . . 2_666 ?
C00D N02C C025 C025 -177.8(9) 2_666 . . 2_666 ?
C00D N02C C1 C3 -180.0(3) 2_666 . . . ?
C00D N028 C025 P003 -6.2(7) . . . . ?
C00D N028 C025 N02C 178.1(3) . . . . ?
C00D N028 C025 N02C 0.4(5) . . . 2_666 ?
C00D N028 C025 N028 175.3(9) . . . 2_666 ?
C00D N028 C025 C025 175.3(9) . . . 2_666 ?
C00D N028 C3 C1 -178.6(3) . . . . ?
C00D C00H C00P C00I 80.6(2) . . . . ?
C00D C00H C00P C00S -151.1(2) . . . . ?
C00D C00H C01I C01Z 0.1(4) . . . . ?
C00D C00K C01M C01Z 0.8(4) . . . . ?
C00E C00F C00G C00X 97.5(2) . . . . ?
C00E C00F C00G C011 -83.7(2) . . . . ?
C00E C00F C00K C00D 139.9(2) . . . . ?
C00E C00F C00K C01M -41.6(3) . . . . ?
C00E C00U C015 C00Y -0.8(3) . . . . ?
C00E C00V C00Z C00Y -0.4(3) . . . . ?
C00F C00E C00U C015 178.5(2) . . . . ?
C00F C00E C00V C00Z -177.8(2) . . . . ?
C00F C00G C00X C01J 178.5(2) . . . . ?
C00F C00G C011 C01K -178.3(2) . . . . ?
C00F C00K C01M C01Z -177.8(3) . . . . ?
C00G C00F C00K C00D -90.1(2) . . . . ?
C00G C00F C00K C01M 88.4(3) . . . . ?
C00G C00X C01J C01O -0.4(4) . . . . ?
C00H C00D C00K C00F 178.1(2) . . . . ?
C00H C00D C00K C01M -0.5(4) . . . . ?
C00H C00P C00S C017 86.5(2) . . . . ?
C00H C00P C00S C018 -94.3(2) . . . . ?
C00H C01I C01Z C01M 0.1(5) . . . . ?
C00H C01I C01Z C02H -176.9(4) . . . . ?
C00I C00P C00S C017 -145.6(2) . . . . ?
C00I C00P C00S C018 33.6(3) . . . . ?
C00I C01D C021 C01V 0.0(4) . . . . ?
C00I C014 C019 C01V -0.2(4) . . . . ?
C00K C00D C00H C00P -176.5(2) . . . . ?
C00K C00D C00H C01I 0.1(3) . . . . ?
C00K C00F C00G C00X -30.0(3) . . . . ?
C00K C00F C00G C011 148.8(2) . . . . ?
C00K C01M C01Z C01I -0.6(5) . . . . ?
C00K C01M C01Z C02H 176.5(4) . . . . ?
C00P C00H C01I C01Z 176.6(3) . . . . ?
C00P C00I C01D C021 179.8(2) . . . . ?
C00P C00I C014 C019 -179.8(2) . . . . ?
C00P C00S C017 C01X 178.4(2) . . . . ?
C00P C00S C018 C01S -179.3(2) . . . . ?
C00U C00E C00F C00G 153.80(19) . . . . ?
C00U C00E C00F C00K -77.8(2) . . . . ?
C00U C00E C00V C00Z 0.2(3) . . . . ?
C00V C00E C00F C00G -28.2(3) . . . . ?
C00V C00E C00F C00K 100.2(2) . . . . ?
C00V C00E C00U C015 0.4(3) . . . . ?
C00X C00G C011 C01K 0.6(3) . . . . ?
C00X C01J C01O C01K 0.9(4) . . . . ?
C00Z C00Y C015 C00U 0.6(4) . . . . ?
C01D C00I C00P C00H 25.4(3) . . . . ?
C01D C00I C00P C00S -103.1(2) . . . . ?
C01D C00I C014 C019 -0.4(3) . . . . ?
C01I C00H C00P C00I -95.7(3) . . . . ?
C01I C00H C00P C00S 32.5(3) . . . . ?
C01O C01K C011 C00G -0.1(4) . . . . ?
C011 C00G C00X C01J -0.4(3) . . . . ?
C011 C01K C01O C01J -0.6(4) . . . . ?
C014 C00I C00P C00H -155.25(19) . . . . ?
C014 C00I C00P C00S 76.3(2) . . . . ?
C014 C00I C01D C021 0.5(4) . . . . ?
C015 C00Y C00Z C00V 0.0(4) . . . . ?
C017 C00S C018 C01S -0.1(3) . . . . ?
C017 C01X C020 C01S -0.4(4) . . . . ?
C018 C00S C017 C01X -0.8(3) . . . . ?
C018 C01S C020 C01X -0.5(4) . . . . ?
C019 C01V C021 C01D -0.6(4) . . . . ?
C020 C01S C018 C00S 0.7(4) . . . . ?
C020 C01X C017 C00S 1.0(4) . . . . ?
C021 C01V C019 C014 0.7(4) . . . . ?
C025 N02C C025 P003 -178.2(15) 2_666 . . . ?
C025 N02C C025 N02C -0.006(3) 2_666 . . 2_666 ?
C025 N02C C025 N028 -2.8(7) 2_666 . . . ?
C025 N02C C025 N028 175.0(13) 2_666 . . 2_666 ?
C025 N02C C1 C3 -0.9(6) . . . . ?
C025 N02C C1 C3 0.8(5) 2_666 . . . ?
C025 N028 C00D N02C -0.3(4) . . . 2_666 ?
C025 N028 C00D N02C 6.0(10) 2_666 . . 2_666 ?
C025 N028 C00D C00H 97.0(4) . . . . ?
C025 N028 C00D C00H 103.4(11) 2_666 . . . ?
C025 N028 C00D C00K -93.2(11) 2_666 . . . ?
C025 N028 C00D C00K -99.5(4) . . . . ?
C025 N028 C025 P003 178.5(14) 2_666 . . . ?
C025 N028 C025 N02C 2.8(7) 2_666 . . . ?
C025 N028 C025 N02C -174.9(13) 2_666 . . 2_666 ?
C025 N028 C025 N028 0.006(4) 2_666 . . 2_666 ?
C025 N028 C3 C1 -0.8(5) . . . . ?
C025 N028 C3 C1 -2.2(5) 2_666 . . . ?
C1 N02C C025 P003 -175.0(5) . . . . ?
C1 N02C C025 N02C 3.2(11) . . . 2_666 ?
C1 N02C C025 N028 178.1(6) . . . 2_666 ?
C1 N02C C025 N028 0.4(6) . . . . ?
C1 N02C C025 C025 3.2(11) . . . 2_666 ?
C3 N028 C00D N02C 177.2(6) . . . 2_666 ?
C3 N028 C00D C00H -85.5(4) . . . . ?
C3 N028 C00D C00K 78.0(4) . . . . ?
C3 N028 C025 P003 176.0(4) . . . . ?
C3 N028 C025 N02C 0.3(6) . . . . ?
C3 N028 C025 N02C -177.4(5) . . . 2_666 ?
C3 N028 C025 N028 -2.5(11) . . . 2_666 ?
C3 N028 C025 C025 -2.5(11) . . . 2_666 ?
O0AA S2 C81 F4A -48.8(4) . . . . ?
O0AA S2 C81 F5A -167.0(5) . . . . ?
O0AA S2 C81 F6 62.1(5) . . . . ?
O0AA S2A C81A F4 -65.1(8) . . . . ?
O0AA S2A C81A F5 177.2(6) . . . . ?
O0AA S2A C81A F6A 62.2(8) . . . . ?
O4 S2 C81 F4A 67.5(4) . . . . ?
O4 S2 C81 F5A -50.7(6) . . . . ?
O4 S2 C81 F6 178.3(4) . . . . ?
O5 S2 C81 F4A -174.6(4) . . . . ?
O5 S2 C81 F5A 67.2(6) . . . . ?
O5 S2 C81 F6 -63.8(5) . . . . ?
O4A S2A C81A F4 53.9(9) . . . . ?
O4A S2A C81A F5 -63.8(8) . . . . ?
O4A S2A C81A F6A -178.8(7) . . . . ?
O5A S2A C81A F4 -173.5(7) . . . . ?
O5A S2A C81A F5 68.8(8) . . . . ?
O5A S2A C81A F6A -46.2(9) . . . . ?
O1 S1 C1A F1 176.0(2) . . . . ?
O1 S1 C1A F2 55.6(2) . . . . ?
O1 S1 C1A F3 -65.0(2) . . . . ?
O2 S1 C1A F1 54.4(2) . . . . ?
O2 S1 C1A F2 -65.9(2) . . . . ?
O2 S1 C1A F3 173.5(2) . . . . ?
O3 S1 C1A F1 -66.8(2) . . . . ?
O3 S1 C1A F2 172.8(2) . . . . ?
O3 S1 C1A F3 52.2(2) . . . . ?
O6 S1A C20 F10 176(2) . . . . ?
O6 S1A C20 F13 59(2) . . . . ?
O6 S1A C20 F19 -56(2) . . . . ?
O7 S1A C20 F10 -64(2) . . . . ?
O7 S1A C20 F13 179.2(18) . . . . ?
O7 S1A C20 F19 64(2) . . . . ?
O20 S1A C20 F10 58(2) . . . . ?
O20 S1A C20 F13 -59(2) . . . . ?
O20 S1A C20 F19 -174(2) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_compound3
_database_code_depnum_ccdc_archive 'CCDC 1404601'
_audit_update_record             
;
2015-06-02 deposited with the CCDC.
2015-07-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_formula_sum            'C73 H57 Fe N2 O4 P'
_chemical_formula_weight         1113.03

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'
Fe Fe 0.3463 0.8444 '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                   12.6626(8)
_cell_length_b                   18.3247(11)
_cell_length_c                   25.5405(15)
_cell_angle_alpha                90.00
_cell_angle_beta                 101.719(2)
_cell_angle_gamma                90.00
_cell_volume                     5802.8(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9908
_cell_measurement_theta_min      2.27
_cell_measurement_theta_max      25.28

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.274
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2328
_exptl_absorpt_coefficient_mu    0.341
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.0247
_exptl_absorpt_correction_T_max  0.0439
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(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  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            71951
_diffrn_reflns_av_R_equivalents  0.0868
_diffrn_reflns_av_sigmaI/netI    0.0605
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         1.98
_diffrn_reflns_theta_max         25.00
_reflns_number_total             10031
_reflns_number_gt                6713
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_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)+(0.0494P)²+8.7602P] 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         10031
_refine_ls_number_parameters     736
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0982
_refine_ls_R_factor_gt           0.0567
_refine_ls_wR_factor_ref         0.1433
_refine_ls_wR_factor_gt          0.1198
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_restrained_S_all      1.042
_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
Fe01 Fe 0.27329(4) 0.35413(3) 0.34880(2) 0.02963(15) Uani 1 1 d . . .
P002 P 0.36054(8) 0.34766(5) 0.27676(4) 0.0277(2) Uani 1 1 d . . .
O003 O 0.4554(2) 0.28289(14) 0.41891(10) 0.0331(6) Uani 1 1 d . . .
N004 N 0.5676(2) 0.28018(14) 0.28405(10) 0.0202(6) Uani 1 1 d . . .
N005 N 0.4374(2) 0.20176(14) 0.27603(10) 0.0208(6) Uani 1 1 d . . .
O006 O 0.3354(2) 0.50849(15) 0.35744(11) 0.0445(7) Uani 1 1 d . . .
O007 O 0.0825(3) 0.29330(18) 0.27659(12) 0.0546(8) Uani 1 1 d . . .
O008 O 0.1471(2) 0.35712(17) 0.43299(12) 0.0520(8) Uani 1 1 d . . .
C009 C 0.6110(3) 0.21178(18) 0.27871(13) 0.0228(8) Uani 1 1 d . . .
H009 H 0.6844 0.2013 0.2786 0.027 Uiso 1 1 calc R . .
C00A C 0.4598(3) 0.27415(17) 0.28221(12) 0.0199(7) Uani 1 1 d . . .
C00B C 0.3039(3) 0.13411(17) 0.31469(13) 0.0238(8) Uani 1 1 d . . .
C00C C 0.3879(3) 0.12343(19) 0.36613(13) 0.0249(8) Uani 1 1 d . . .
H00C H 0.4326 0.1689 0.3707 0.030 Uiso 1 1 calc R . .
C00D C 0.6799(3) 0.44330(18) 0.22984(14) 0.0246(8) Uani 1 1 d . . .
H00D H 0.6820 0.4642 0.1960 0.029 Uiso 1 1 calc R . .
C00E C 0.6302(3) 0.37583(18) 0.23135(13) 0.0225(8) Uani 1 1 d . . .
C00F C 0.3310(3) 0.16925(17) 0.27070(13) 0.0223(8) Uani 1 1 d . . .
C00G C 0.3423(3) 0.11662(18) 0.41700(13) 0.0253(8) Uani 1 1 d . . .
C00H C 0.2616(3) 0.17003(18) 0.22042(13) 0.0237(8) Uani 1 1 d . . .
C00I C 0.7262(3) 0.48106(18) 0.27557(14) 0.0251(8) Uani 1 1 d . . .
C00J C 0.7245(3) 0.44914(19) 0.32481(14) 0.0261(8) Uani 1 1 d . . .
H00J H 0.7586 0.4737 0.3565 0.031 Uiso 1 1 calc R . .
C00K C 0.5308(3) 0.16341(18) 0.27373(13) 0.0231(8) Uani 1 1 d . . .
H00K H 0.5366 0.1122 0.2694 0.028 Uiso 1 1 calc R . .
C00L C 0.3855(3) 0.0675(2) 0.45720(14) 0.0288(8) Uani 1 1 d . . .
H00L H 0.4368 0.0323 0.4511 0.035 Uiso 1 1 calc R . .
C00M C 0.1600(3) 0.13938(19) 0.21648(14) 0.0283(8) Uani 1 1 d . . .
H00M H 0.1105 0.1411 0.1831 0.034 Uiso 1 1 calc R . .
C00N C 0.5893(3) 0.33306(18) 0.17991(13) 0.0247(8) Uani 1 1 d . . .
H00N H 0.5381 0.2954 0.1884 0.030 Uiso 1 1 calc R . .
C00O C 0.4646(3) 0.06183(18) 0.35916(13) 0.0254(8) Uani 1 1 d . . .
C00P C 0.6816(3) 0.29176(18) 0.16223(14) 0.0258(8) Uani 1 1 d . . .
C00Q C 0.2018(3) 0.10320(19) 0.30810(14) 0.0273(8) Uani 1 1 d . . .
H00Q H 0.1817 0.0793 0.3376 0.033 Uiso 1 1 calc R . .
C00R C 0.2050(3) 0.22137(19) 0.12607(13) 0.0268(8) Uani 1 1 d . . .
C00S C 0.4293(3) -0.00134(19) 0.33084(14) 0.0292(8) Uani 1 1 d . . .
H00S H 0.3545 -0.0080 0.3167 0.035 Uiso 1 1 calc R . .
C00T C 0.5742(3) 0.0699(2) 0.37939(14) 0.0293(8) Uani 1 1 d . . .
H00T H 0.5995 0.1126 0.3991 0.035 Uiso 1 1 calc R . .
C00U C 0.5244(3) 0.38286(19) 0.13710(13) 0.0261(8) Uani 1 1 d . . .
C00V C 0.6744(3) 0.34932(19) 0.38404(13) 0.0263(8) Uani 1 1 d . . .
H00V H 0.6043 0.3228 0.3805 0.032 Uiso 1 1 calc R . .
C00W C 0.6258(3) 0.34811(18) 0.28197(13) 0.0225(7) Uani 1 1 d . . .
C00X C 0.2649(3) 0.16599(19) 0.42716(14) 0.0281(8) Uani 1 1 d . . .
H00X H 0.2327 0.1990 0.3999 0.034 Uiso 1 1 calc R . .
C00Y C 0.1284(3) 0.10609(19) 0.25990(14) 0.0271(8) Uani 1 1 d . . .
C00Z C 0.4148(3) 0.3914(2) 0.13416(14) 0.0306(9) Uani 1 1 d . . .
H00Z H 0.3800 0.3634 0.1570 0.037 Uiso 1 1 calc R . .
C010 C 0.2991(3) 0.19780(19) 0.17078(13) 0.0249(8) Uani 1 1 d . . .
H010 H 0.3434 0.2424 0.1819 0.030 Uiso 1 1 calc R . .
C011 C 0.6748(3) 0.38270(18) 0.32924(13) 0.0246(8) Uani 1 1 d . . .
C012 C 0.6733(3) 0.40975(19) 0.42524(14) 0.0298(9) Uani 1 1 d . . .
C013 C 0.1637(3) 0.1758(2) 0.08351(13) 0.0295(8) Uani 1 1 d . . .
H013 H 0.1935 0.1285 0.0817 0.035 Uiso 1 1 calc R . .
C014 C 0.0791(3) 0.1990(2) 0.04344(14) 0.0323(9) Uani 1 1 d . . .
H014 H 0.0513 0.1673 0.0145 0.039 Uiso 1 1 calc R . .
C015 C 0.1586(3) 0.2900(2) 0.12809(14) 0.0312(9) Uani 1 1 d . . .
H015 H 0.1851 0.3215 0.1573 0.037 Uiso 1 1 calc R . .
C016 C 0.5024(3) -0.0549(2) 0.32299(15) 0.0356(9) Uani 1 1 d . . .
H016 H 0.4774 -0.0980 0.3037 0.043 Uiso 1 1 calc R . .
C017 C 0.3540(3) 0.0695(2) 0.50631(15) 0.0347(9) Uani 1 1 d . . .
H017 H 0.3838 0.0355 0.5333 0.042 Uiso 1 1 calc R . .
C018 C 0.7630(3) 0.2922(2) 0.40072(15) 0.0348(9) Uani 1 1 d . . .
C019 C 0.7826(3) 0.28264(19) 0.19501(15) 0.0298(8) Uani 1 1 d . . .
H019 H 0.7974 0.3049 0.2293 0.036 Uiso 1 1 calc R . .
C01A C 0.3727(3) 0.1432(2) 0.15009(13) 0.0288(8) Uani 1 1 d . . .
C01B C 0.5733(3) 0.4240(2) 0.10325(14) 0.0315(9) Uani 1 1 d . . .
H01B H 0.6482 0.4182 0.1041 0.038 Uiso 1 1 calc R . .
C01C C 0.3913(3) 0.0731(2) 0.16983(15) 0.0334(9) Uani 1 1 d . . .
H01C H 0.3602 0.0577 0.1988 0.040 Uiso 1 1 calc R . .
C01D C 0.6476(3) 0.0172(2) 0.37143(14) 0.0344(9) Uani 1 1 d . . .
H01D H 0.7225 0.0239 0.3852 0.041 Uiso 1 1 calc R . .
C01E C 0.0349(3) 0.2676(2) 0.04530(14) 0.0343(9) Uani 1 1 d . . .
H01E H -0.0220 0.2836 0.0174 0.041 Uiso 1 1 calc R . .
C01F C 0.2343(3) 0.1677(2) 0.47606(14) 0.0319(9) Uani 1 1 d . . .
H01F H 0.1815 0.2017 0.4821 0.038 Uiso 1 1 calc R . .
C01G C 0.3835(3) 0.30908(19) 0.39047(15) 0.0290(8) Uani 1 1 d . . .
C01H C 0.4047(3) 0.4817(2) 0.06569(15) 0.0382(10) Uani 1 1 d . . .
H01H H 0.3643 0.5157 0.0416 0.046 Uiso 1 1 calc R . .
C01I C 0.7748(3) 0.55541(19) 0.27219(15) 0.0307(9) Uani 1 1 d . . .
H01A H 0.8526 0.5533 0.2867 0.046 Uiso 1 1 calc R . .
H01G H 0.7414 0.5903 0.2930 0.046 Uiso 1 1 calc R . .
H01I H 0.7621 0.5711 0.2347 0.046 Uiso 1 1 calc R . .
C01J C 0.5823(3) 0.4541(2) 0.41820(15) 0.0354(9) Uani 1 1 d . . .
H01J H 0.5228 0.4437 0.3900 0.042 Uiso 1 1 calc R . .
C01K C 0.6631(3) 0.2578(2) 0.11232(15) 0.0329(9) Uani 1 1 d . . .
H01K H 0.5950 0.2634 0.0889 0.039 Uiso 1 1 calc R . .
C01L C 0.0744(3) 0.3128(2) 0.08811(15) 0.0353(9) Uani 1 1 d . . .
H01L H 0.0436 0.3597 0.0901 0.042 Uiso 1 1 calc R . .
C01M C 0.4205(3) 0.1648(2) 0.10745(15) 0.0388(10) Uani 1 1 d . . .
H01M H 0.4090 0.2128 0.0934 0.047 Uiso 1 1 calc R . .
C01N C 0.8625(3) 0.2415(2) 0.17872(16) 0.0348(9) Uani 1 1 d . . .
H01N H 0.9313 0.2364 0.2017 0.042 Uiso 1 1 calc R . .
C01O C 0.3056(3) 0.4487(2) 0.35188(15) 0.0344(9) Uani 1 1 d . . .
C01P C 0.2804(3) 0.1200(2) 0.51624(15) 0.0349(9) Uani 1 1 d . . .
H01P H 0.2613 0.1222 0.5503 0.042 Uiso 1 1 calc R . .
C01Q C 0.6110(3) -0.0454(2) 0.34317(15) 0.0373(10) Uani 1 1 d . . .
H01Q H 0.6609 -0.0819 0.3377 0.045 Uiso 1 1 calc R . .
C01R C 0.8420(3) 0.2082(2) 0.12930(16) 0.0380(10) Uani 1 1 d . . .
H01R H 0.8964 0.1801 0.1181 0.046 Uiso 1 1 calc R . .
C01S C 0.0182(3) 0.0726(2) 0.25417(16) 0.0403(10) Uani 1 1 d . . .
H01O H -0.0310 0.1079 0.2653 0.060 Uiso 1 1 calc R . .
H01S H 0.0227 0.0289 0.2767 0.060 Uiso 1 1 calc R . .
H01T H -0.0090 0.0591 0.2167 0.060 Uiso 1 1 calc R . .
C01T C 0.1576(4) 0.3165(2) 0.30390(16) 0.0375(10) Uani 1 1 d . . .
C01U C 0.3547(3) 0.4403(2) 0.09825(15) 0.0359(9) Uani 1 1 d . . .
H01U H 0.2792 0.4449 0.0963 0.043 Uiso 1 1 calc R . .
C01V C 0.7419(3) 0.2160(2) 0.09612(16) 0.0378(10) Uani 1 1 d . . .
H01V H 0.7271 0.1928 0.0622 0.045 Uiso 1 1 calc R . .
C01W C 0.5765(4) 0.5128(2) 0.45142(16) 0.0430(10) Uani 1 1 d . . .
H01W H 0.5143 0.5431 0.4457 0.052 Uiso 1 1 calc R . .
C01X C 0.7579(3) 0.4247(2) 0.46703(15) 0.0405(10) Uani 1 1 d . . .
H01X H 0.8207 0.3950 0.4727 0.049 Uiso 1 1 calc R . .
C01Y C 0.5142(3) 0.4736(2) 0.06815(15) 0.0372(10) Uani 1 1 d . . .
H01Y H 0.5490 0.5023 0.0457 0.045 Uiso 1 1 calc R . .
C01Z C 0.4559(3) 0.0246(2) 0.14757(16) 0.0413(10) Uani 1 1 d . . .
H01Z H 0.4683 -0.0233 0.1616 0.050 Uiso 1 1 calc R . .
C020 C 0.8520(3) 0.2863(2) 0.37757(18) 0.0455(11) Uani 1 1 d . . .
H020 H 0.8601 0.3187 0.3496 0.055 Uiso 1 1 calc R . .
C021 C 0.6624(4) 0.5271(2) 0.49307(16) 0.0487(12) Uani 1 1 d . . .
H021 H 0.6593 0.5673 0.5162 0.058 Uiso 1 1 calc R . .
C022 C 0.4843(3) 0.1164(3) 0.08575(17) 0.0481(12) Uani 1 1 d . . .
H022 H 0.5166 0.1317 0.0571 0.058 Uiso 1 1 calc R . .
C023 C 0.1967(3) 0.3568(2) 0.39992(17) 0.0392(10) Uani 1 1 d . . .
C024 C 0.5012(3) 0.0465(3) 0.10536(17) 0.0468(11) Uani 1 1 d . . .
H024 H 0.5440 0.0134 0.0899 0.056 Uiso 1 1 calc R . .
C025 C 0.7522(4) 0.2437(2) 0.44145(17) 0.0455(11) Uani 1 1 d . . .
H025 H 0.6908 0.2464 0.4574 0.055 Uiso 1 1 calc R . .
C026 C 0.7515(4) 0.4836(2) 0.50103(17) 0.0503(12) Uani 1 1 d . . .
H026 H 0.8098 0.4934 0.5300 0.060 Uiso 1 1 calc R . .
C027 C 0.8313(4) 0.1915(3) 0.4587(2) 0.0623(14) Uani 1 1 d . . .
H027 H 0.8246 0.1595 0.4872 0.075 Uiso 1 1 calc R . .
C028 C 0.9303(4) 0.2332(3) 0.3948(2) 0.0664(15) Uani 1 1 d . . .
H028 H 0.9914 0.2298 0.3786 0.080 Uiso 1 1 calc R . .
C029 C 0.9192(4) 0.1859(3) 0.4348(2) 0.0684(16) Uani 1 1 d . . .
H029 H 0.9721 0.1493 0.4461 0.082 Uiso 1 1 calc R . .
H002 H 0.429(3) 0.3999(18) 0.2821(13) 0.030(9) Uiso 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe01 C01G 1.777(4) . ?
Fe01 C023 1.778(4) . ?
Fe01 C01O 1.778(4) . ?
Fe01 C01T 1.805(5) . ?
Fe01 P002 2.3336(11) . ?
P002 C00A 1.828(3) . ?
P002 H002 1.28(3) . ?
O003 C01G 1.148(4) . ?
N004 C00A 1.361(4) . ?
N004 C009 1.386(4) . ?
N004 C00W 1.453(4) . ?
N005 C00A 1.359(4) . ?
N005 C00K 1.388(4) . ?
N005 C00F 1.453(4) . ?
O006 C01O 1.159(4) . ?
O007 C01T 1.141(5) . ?
O008 C023 1.151(5) . ?
C009 C00K 1.334(5) . ?
C009 H009 0.9500 . ?
C00B C00Q 1.390(5) . ?
C00B C00F 1.397(5) . ?
C00B C00C 1.526(5) . ?
C00C C00O 1.523(5) . ?
C00C C00G 1.530(5) . ?
C00C H00C 1.0000 . ?
C00D C00I 1.382(5) . ?
C00D C00E 1.391(5) . ?
C00D H00D 0.9500 . ?
C00E C00W 1.401(5) . ?
C00E C00N 1.527(5) . ?
C00F C00H 1.401(5) . ?
C00G C00L 1.391(5) . ?
C00G C00X 1.396(5) . ?
C00H C00M 1.388(5) . ?
C00H C010 1.529(5) . ?
C00I C00J 1.391(5) . ?
C00I C01I 1.505(5) . ?
C00J C011 1.386(5) . ?
C00J H00J 0.9500 . ?
C00K H00K 0.9500 . ?
C00L C017 1.392(5) . ?
C00L H00L 0.9500 . ?
C00M C00Y 1.394(5) . ?
C00M H00M 0.9500 . ?
C00N C00U 1.529(5) . ?
C00N C00P 1.535(5) . ?
C00N H00N 1.0000 . ?
C00O C00T 1.388(5) . ?
C00O C00S 1.390(5) . ?
C00P C019 1.389(5) . ?
C00P C01K 1.395(5) . ?
C00Q C00Y 1.385(5) . ?
C00Q H00Q 0.9500 . ?
C00R C013 1.386(5) . ?
C00R C015 1.393(5) . ?
C00R C010 1.536(5) . ?
C00S C016 1.392(5) . ?
C00S H00S 0.9500 . ?
C00T C01D 1.385(5) . ?
C00T H00T 0.9500 . ?
C00U C00Z 1.382(5) . ?
C00U C01B 1.385(5) . ?
C00V C011 1.528(5) . ?
C00V C012 1.529(5) . ?
C00V C018 1.530(5) . ?
C00V H00V 1.0000 . ?
C00W C011 1.393(5) . ?
C00X C01F 1.381(5) . ?
C00X H00X 0.9500 . ?
C00Y C01S 1.504(5) . ?
C00Z C01U 1.393(5) . ?
C00Z H00Z 0.9500 . ?
C010 C01A 1.533(5) . ?
C010 H010 1.0000 . ?
C012 C01X 1.378(5) . ?
C012 C01J 1.392(5) . ?
C013 C014 1.389(5) . ?
C013 H013 0.9500 . ?
C014 C01E 1.382(5) . ?
C014 H014 0.9500 . ?
C015 C01L 1.383(5) . ?
C015 H015 0.9500 . ?
C016 C01Q 1.378(6) . ?
C016 H016 0.9500 . ?
C017 C01P 1.373(5) . ?
C017 H017 0.9500 . ?
C018 C020 1.379(6) . ?
C018 C025 1.396(5) . ?
C019 C01N 1.392(5) . ?
C019 H019 0.9500 . ?
C01A C01C 1.381(5) . ?
C01A C01M 1.406(5) . ?
C01B C01Y 1.385(5) . ?
C01B H01B 0.9500 . ?
C01C C01Z 1.404(5) . ?
C01C H01C 0.9500 . ?
C01D C01Q 1.384(5) . ?
C01D H01D 0.9500 . ?
C01E C01L 1.381(5) . ?
C01E H01E 0.9500 . ?
C01F C01P 1.383(5) . ?
C01F H01F 0.9500 . ?
C01H C01U 1.373(5) . ?
C01H C01Y 1.382(6) . ?
C01H H01H 0.9500 . ?
C01I H01A 0.9800 . ?
C01I H01G 0.9800 . ?
C01I H01I 0.9800 . ?
C01J C01W 1.382(5) . ?
C01J H01J 0.9500 . ?
C01K C01V 1.386(5) . ?
C01K H01K 0.9500 . ?
C01L H01L 0.9500 . ?
C01M C022 1.389(6) . ?
C01M H01M 0.9500 . ?
C01N C01R 1.378(5) . ?
C01N H01N 0.9500 . ?
C01P H01P 0.9500 . ?
C01Q H01Q 0.9500 . ?
C01R C01V 1.382(6) . ?
C01R H01R 0.9500 . ?
C01S H01O 0.9800 . ?
C01S H01S 0.9800 . ?
C01S H01T 0.9800 . ?
C01U H01U 0.9500 . ?
C01V H01V 0.9500 . ?
C01W C021 1.384(6) . ?
C01W H01W 0.9500 . ?
C01X C026 1.398(6) . ?
C01X H01X 0.9500 . ?
C01Y H01Y 0.9500 . ?
C01Z C024 1.380(6) . ?
C01Z H01Z 0.9500 . ?
C020 C028 1.395(6) . ?
C020 H020 0.9500 . ?
C021 C026 1.362(6) . ?
C021 H021 0.9500 . ?
C022 C024 1.377(6) . ?
C022 H022 0.9500 . ?
C024 H024 0.9500 . ?
C025 C027 1.391(6) . ?
C025 H025 0.9500 . ?
C026 H026 0.9500 . ?
C027 C029 1.378(7) . ?
C027 H027 0.9500 . ?
C028 C029 1.370(7) . ?
C028 H028 0.9500 . ?
C029 H029 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C01G Fe01 C023 92.98(18) . . ?
C01G Fe01 C01O 106.29(17) . . ?
C023 Fe01 C01O 95.49(18) . . ?
C01G Fe01 C01T 129.83(17) . . ?
C023 Fe01 C01T 89.05(18) . . ?
C01O Fe01 C01T 123.41(18) . . ?
C01G Fe01 P002 90.50(12) . . ?
C023 Fe01 P002 175.18(14) . . ?
C01O Fe01 P002 86.73(12) . . ?
C01T Fe01 P002 86.15(13) . . ?
C00A P002 Fe01 113.93(10) . . ?
C00A P002 H002 95.9(15) . . ?
Fe01 P002 H002 107.2(14) . . ?
C00A N004 C009 109.7(3) . . ?
C00A N004 C00W 125.5(3) . . ?
C009 N004 C00W 123.9(3) . . ?
C00A N005 C00K 109.8(3) . . ?
C00A N005 C00F 125.4(3) . . ?
C00K N005 C00F 124.8(3) . . ?
C00K C009 N004 107.5(3) . . ?
C00K C009 H009 126.2 . . ?
N004 C009 H009 126.2 . . ?
N005 C00A N004 105.5(3) . . ?
N005 C00A P002 125.9(2) . . ?
N004 C00A P002 127.7(2) . . ?
C00Q C00B C00F 117.7(3) . . ?
C00Q C00B C00C 121.4(3) . . ?
C00F C00B C00C 120.6(3) . . ?
C00O C00C C00B 110.1(3) . . ?
C00O C00C C00G 113.5(3) . . ?
C00B C00C C00G 115.1(3) . . ?
C00O C00C H00C 105.8 . . ?
C00B C00C H00C 105.8 . . ?
C00G C00C H00C 105.8 . . ?
C00I C00D C00E 122.6(3) . . ?
C00I C00D H00D 118.7 . . ?
C00E C00D H00D 118.7 . . ?
C00D C00E C00W 116.8(3) . . ?
C00D C00E C00N 120.6(3) . . ?
C00W C00E C00N 122.5(3) . . ?
C00B C00F C00H 122.0(3) . . ?
C00B C00F N005 119.2(3) . . ?
C00H C00F N005 118.6(3) . . ?
C00L C00G C00X 117.9(3) . . ?
C00L C00G C00C 121.3(3) . . ?
C00X C00G C00C 120.3(3) . . ?
C00M C00H C00F 117.5(3) . . ?
C00M C00H C010 120.9(3) . . ?
C00F C00H C010 121.4(3) . . ?
C00D C00I C00J 118.1(3) . . ?
C00D C00I C01I 120.9(3) . . ?
C00J C00I C01I 120.9(3) . . ?
C011 C00J C00I 122.3(3) . . ?
C011 C00J H00J 118.9 . . ?
C00I C00J H00J 118.9 . . ?
C009 C00K N005 107.4(3) . . ?
C009 C00K H00K 126.3 . . ?
N005 C00K H00K 126.3 . . ?
C00G C00L C017 120.4(3) . . ?
C00G C00L H00L 119.8 . . ?
C017 C00L H00L 119.8 . . ?
C00H C00M C00Y 122.1(3) . . ?
C00H C00M H00M 119.0 . . ?
C00Y C00M H00M 119.0 . . ?
C00E C00N C00U 110.4(3) . . ?
C00E C00N C00P 111.2(3) . . ?
C00U C00N C00P 114.5(3) . . ?
C00E C00N H00N 106.8 . . ?
C00U C00N H00N 106.8 . . ?
C00P C00N H00N 106.8 . . ?
C00T C00O C00S 118.3(3) . . ?
C00T C00O C00C 119.4(3) . . ?
C00S C00O C00C 122.2(3) . . ?
C019 C00P C01K 117.4(3) . . ?
C019 C00P C00N 123.0(3) . . ?
C01K C00P C00N 119.5(3) . . ?
C00Y C00Q C00B 122.1(3) . . ?
C00Y C00Q H00Q 118.9 . . ?
C00B C00Q H00Q 118.9 . . ?
C013 C00R C015 118.5(3) . . ?
C013 C00R C010 121.7(3) . . ?
C015 C00R C010 119.7(3) . . ?
C00O C00S C016 120.6(4) . . ?
C00O C00S H00S 119.7 . . ?
C016 C00S H00S 119.7 . . ?
C01D C00T C00O 121.4(4) . . ?
C01D C00T H00T 119.3 . . ?
C00O C00T H00T 119.3 . . ?
C00Z C00U C01B 118.4(3) . . ?
C00Z C00U C00N 119.6(3) . . ?
C01B C00U C00N 121.8(3) . . ?
C011 C00V C012 110.0(3) . . ?
C011 C00V C018 113.0(3) . . ?
C012 C00V C018 114.3(3) . . ?
C011 C00V H00V 106.3 . . ?
C012 C00V H00V 106.3 . . ?
C018 C00V H00V 106.3 . . ?
C011 C00W C00E 122.7(3) . . ?
C011 C00W N004 119.9(3) . . ?
C00E C00W N004 117.4(3) . . ?
C01F C00X C00G 121.3(3) . . ?
C01F C00X H00X 119.4 . . ?
C00G C00X H00X 119.4 . . ?
C00Q C00Y C00M 118.3(3) . . ?
C00Q C00Y C01S 120.9(3) . . ?
C00M C00Y C01S 120.8(3) . . ?
C00U C00Z C01U 121.1(3) . . ?
C00U C00Z H00Z 119.4 . . ?
C01U C00Z H00Z 119.4 . . ?
C00H C010 C01A 112.4(3) . . ?
C00H C010 C00R 112.7(3) . . ?
C01A C010 C00R 111.2(3) . . ?
C00H C010 H010 106.7 . . ?
C01A C010 H010 106.7 . . ?
C00R C010 H010 106.7 . . ?
C00J C011 C00W 117.3(3) . . ?
C00J C011 C00V 120.8(3) . . ?
C00W C011 C00V 121.9(3) . . ?
C01X C012 C01J 118.5(4) . . ?
C01X C012 C00V 124.2(4) . . ?
C01J C012 C00V 117.2(3) . . ?
C00R C013 C014 120.4(3) . . ?
C00R C013 H013 119.8 . . ?
C014 C013 H013 119.8 . . ?
C01E C014 C013 120.7(3) . . ?
C01E C014 H014 119.7 . . ?
C013 C014 H014 119.7 . . ?
C01L C015 C00R 120.9(3) . . ?
C01L C015 H015 119.6 . . ?
C00R C015 H015 119.6 . . ?
C01Q C016 C00S 120.0(4) . . ?
C01Q C016 H016 120.0 . . ?
C00S C016 H016 120.0 . . ?
C01P C017 C00L 120.9(4) . . ?
C01P C017 H017 119.5 . . ?
C00L C017 H017 119.5 . . ?
C020 C018 C025 118.8(4) . . ?
C020 C018 C00V 123.5(3) . . ?
C025 C018 C00V 117.8(4) . . ?
C00P C019 C01N 121.4(3) . . ?
C00P C019 H019 119.3 . . ?
C01N C019 H019 119.3 . . ?
C01C C01A C01M 118.4(4) . . ?
C01C C01A C010 123.5(3) . . ?
C01M C01A C010 118.0(3) . . ?
C01Y C01B C00U 120.7(4) . . ?
C01Y C01B H01B 119.7 . . ?
C00U C01B H01B 119.7 . . ?
C01A C01C C01Z 120.7(4) . . ?
C01A C01C H01C 119.6 . . ?
C01Z C01C H01C 119.6 . . ?
C01Q C01D C00T 119.4(4) . . ?
C01Q C01D H01D 120.3 . . ?
C00T C01D H01D 120.3 . . ?
C01L C01E C014 119.2(4) . . ?
C01L C01E H01E 120.4 . . ?
C014 C01E H01E 120.4 . . ?
C00X C01F C01P 120.2(4) . . ?
C00X C01F H01F 119.9 . . ?
C01P C01F H01F 119.9 . . ?
O003 C01G Fe01 176.7(3) . . ?
C01U C01H C01Y 119.7(4) . . ?
C01U C01H H01H 120.1 . . ?
C01Y C01H H01H 120.1 . . ?
C00I C01I H01A 109.5 . . ?
C00I C01I H01G 109.5 . . ?
H01A C01I H01G 109.5 . . ?
C00I C01I H01I 109.5 . . ?
H01A C01I H01I 109.5 . . ?
H01G C01I H01I 109.5 . . ?
C01W C01J C012 121.4(4) . . ?
C01W C01J H01J 119.3 . . ?
C012 C01J H01J 119.3 . . ?
C01V C01K C00P 121.5(4) . . ?
C01V C01K H01K 119.3 . . ?
C00P C01K H01K 119.3 . . ?
C01E C01L C015 120.3(4) . . ?
C01E C01L H01L 119.9 . . ?
C015 C01L H01L 119.9 . . ?
C022 C01M C01A 120.4(4) . . ?
C022 C01M H01M 119.8 . . ?
C01A C01M H01M 119.8 . . ?
C01R C01N C019 120.0(4) . . ?
C01R C01N H01N 120.0 . . ?
C019 C01N H01N 120.0 . . ?
O006 C01O Fe01 173.4(4) . . ?
C017 C01P C01F 119.2(3) . . ?
C017 C01P H01P 120.4 . . ?
C01F C01P H01P 120.4 . . ?
C016 C01Q C01D 120.2(4) . . ?
C016 C01Q H01Q 119.9 . . ?
C01D C01Q H01Q 119.9 . . ?
C01N C01R C01V 119.7(4) . . ?
C01N C01R H01R 120.2 . . ?
C01V C01R H01R 120.2 . . ?
C00Y C01S H01O 109.5 . . ?
C00Y C01S H01S 109.5 . . ?
H01O C01S H01S 109.5 . . ?
C00Y C01S H01T 109.5 . . ?
H01O C01S H01T 109.5 . . ?
H01S C01S H01T 109.5 . . ?
O007 C01T Fe01 177.9(4) . . ?
C01H C01U C00Z 119.7(4) . . ?
C01H C01U H01U 120.1 . . ?
C00Z C01U H01U 120.1 . . ?
C01R C01V C01K 120.0(4) . . ?
C01R C01V H01V 120.0 . . ?
C01K C01V H01V 120.0 . . ?
C01J C01W C021 119.2(4) . . ?
C01J C01W H01W 120.4 . . ?
C021 C01W H01W 120.4 . . ?
C012 C01X C026 120.0(4) . . ?
C012 C01X H01X 120.0 . . ?
C026 C01X H01X 120.0 . . ?
C01H C01Y C01B 120.3(4) . . ?
C01H C01Y H01Y 119.8 . . ?
C01B C01Y H01Y 119.8 . . ?
C024 C01Z C01C 120.1(4) . . ?
C024 C01Z H01Z 119.9 . . ?
C01C C01Z H01Z 119.9 . . ?
C018 C020 C028 120.7(4) . . ?
C018 C020 H020 119.7 . . ?
C028 C020 H020 119.7 . . ?
C026 C021 C01W 120.2(4) . . ?
C026 C021 H021 119.9 . . ?
C01W C021 H021 119.9 . . ?
C024 C022 C01M 120.6(4) . . ?
C024 C022 H022 119.7 . . ?
C01M C022 H022 119.7 . . ?
O008 C023 Fe01 178.7(4) . . ?
C022 C024 C01Z 119.7(4) . . ?
C022 C024 H024 120.1 . . ?
C01Z C024 H024 120.1 . . ?
C027 C025 C018 120.1(4) . . ?
C027 C025 H025 119.9 . . ?
C018 C025 H025 119.9 . . ?
C021 C026 C01X 120.7(4) . . ?
C021 C026 H026 119.7 . . ?
C01X C026 H026 119.7 . . ?
C029 C027 C025 120.3(5) . . ?
C029 C027 H027 119.9 . . ?
C025 C027 H027 119.9 . . ?
C029 C028 C020 120.2(5) . . ?
C029 C028 H028 119.9 . . ?
C020 C028 H028 119.9 . . ?
C028 C029 C027 119.9(5) . . ?
C028 C029 H029 120.0 . . ?
C027 C029 H029 120.0 . . ?

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
C01G Fe01 P002 C00A 23.93(17) . . . . ?
C023 Fe01 P002 C00A -112.3(16) . . . . ?
C01O Fe01 P002 C00A 130.22(17) . . . . ?
C01T Fe01 P002 C00A -105.96(17) . . . . ?
C00A N004 C009 C00K -0.2(4) . . . . ?
C00W N004 C009 C00K -169.9(3) . . . . ?
C00K N005 C00A N004 -0.4(3) . . . . ?
C00F N005 C00A N004 -178.4(3) . . . . ?
C00K N005 C00A P002 169.7(2) . . . . ?
C00F N005 C00A P002 -8.3(4) . . . . ?
C009 N004 C00A N005 0.3(3) . . . . ?
C00W N004 C00A N005 169.9(3) . . . . ?
C009 N004 C00A P002 -169.5(2) . . . . ?
C00W N004 C00A P002 0.0(5) . . . . ?
Fe01 P002 C00A N005 72.9(3) . . . . ?
Fe01 P002 C00A N004 -119.2(3) . . . . ?
C00Q C00B C00C C00O 97.5(4) . . . . ?
C00F C00B C00C C00O -76.1(4) . . . . ?
C00Q C00B C00C C00G -32.3(4) . . . . ?
C00F C00B C00C C00G 154.1(3) . . . . ?
C00I C00D C00E C00W 2.0(5) . . . . ?
C00I C00D C00E C00N -174.3(3) . . . . ?
C00Q C00B C00F C00H -3.9(5) . . . . ?
C00C C00B C00F C00H 169.9(3) . . . . ?
C00Q C00B C00F N005 -179.6(3) . . . . ?
C00C C00B C00F N005 -5.8(5) . . . . ?
C00A N005 C00F C00B -102.5(4) . . . . ?
C00K N005 C00F C00B 79.8(4) . . . . ?
C00A N005 C00F C00H 81.7(4) . . . . ?
C00K N005 C00F C00H -96.0(4) . . . . ?
C00O C00C C00G C00L 12.6(5) . . . . ?
C00B C00C C00G C00L 140.7(3) . . . . ?
C00O C00C C00G C00X -175.4(3) . . . . ?
C00B C00C C00G C00X -47.3(4) . . . . ?
C00B C00F C00H C00M 5.0(5) . . . . ?
N005 C00F C00H C00M -179.3(3) . . . . ?
C00B C00F C00H C010 -170.0(3) . . . . ?
N005 C00F C00H C010 5.6(5) . . . . ?
C00E C00D C00I C00J 1.3(5) . . . . ?
C00E C00D C00I C01I -177.3(3) . . . . ?
C00D C00I C00J C011 -2.4(5) . . . . ?
C01I C00I C00J C011 176.1(3) . . . . ?
N004 C009 C00K N005 -0.1(4) . . . . ?
C00A N005 C00K C009 0.3(4) . . . . ?
C00F N005 C00K C009 178.3(3) . . . . ?
C00X C00G C00L C017 -1.8(5) . . . . ?
C00C C00G C00L C017 170.4(3) . . . . ?
C00F C00H C00M C00Y -2.6(5) . . . . ?
C010 C00H C00M C00Y 172.5(3) . . . . ?
C00D C00E C00N C00U -47.4(4) . . . . ?
C00W C00E C00N C00U 136.4(3) . . . . ?
C00D C00E C00N C00P 80.8(4) . . . . ?
C00W C00E C00N C00P -95.4(4) . . . . ?
C00B C00C C00O C00T 138.0(3) . . . . ?
C00G C00C C00O C00T -91.4(4) . . . . ?
C00B C00C C00O C00S -38.8(4) . . . . ?
C00G C00C C00O C00S 91.8(4) . . . . ?
C00E C00N C00P C019 12.7(4) . . . . ?
C00U C00N C00P C019 138.6(3) . . . . ?
C00E C00N C00P C01K -171.2(3) . . . . ?
C00U C00N C00P C01K -45.3(4) . . . . ?
C00F C00B C00Q C00Y 0.4(5) . . . . ?
C00C C00B C00Q C00Y -173.4(3) . . . . ?
C00T C00O C00S C016 -0.1(5) . . . . ?
C00C C00O C00S C016 176.7(3) . . . . ?
C00S C00O C00T C01D 0.6(5) . . . . ?
C00C C00O C00T C01D -176.3(3) . . . . ?
C00E C00N C00U C00Z -88.5(4) . . . . ?
C00P C00N C00U C00Z 145.2(3) . . . . ?
C00E C00N C00U C01B 86.9(4) . . . . ?
C00P C00N C00U C01B -39.4(5) . . . . ?
C00D C00E C00W C011 -4.5(5) . . . . ?
C00N C00E C00W C011 171.8(3) . . . . ?
C00D C00E C00W N004 175.8(3) . . . . ?
C00N C00E C00W N004 -7.9(5) . . . . ?
C00A N004 C00W C011 93.7(4) . . . . ?
C009 N004 C00W C011 -98.3(4) . . . . ?
C00A N004 C00W C00E -86.7(4) . . . . ?
C009 N004 C00W C00E 81.4(4) . . . . ?
C00L C00G C00X C01F 2.0(5) . . . . ?
C00C C00G C00X C01F -170.4(3) . . . . ?
C00B C00Q C00Y C00M 1.9(5) . . . . ?
C00B C00Q C00Y C01S -179.6(3) . . . . ?
C00H C00M C00Y C00Q -0.7(5) . . . . ?
C00H C00M C00Y C01S -179.3(3) . . . . ?
C01B C00U C00Z C01U -0.2(5) . . . . ?
C00N C00U C00Z C01U 175.3(3) . . . . ?
C00M C00H C010 C01A -99.7(4) . . . . ?
C00F C00H C010 C01A 75.2(4) . . . . ?
C00M C00H C010 C00R 26.9(4) . . . . ?
C00F C00H C010 C00R -158.2(3) . . . . ?
C013 C00R C010 C00H -98.5(4) . . . . ?
C015 C00R C010 C00H 81.0(4) . . . . ?
C013 C00R C010 C01A 28.7(5) . . . . ?
C015 C00R C010 C01A -151.8(3) . . . . ?
C00I C00J C011 C00W 0.1(5) . . . . ?
C00I C00J C011 C00V -179.9(3) . . . . ?
C00E C00W C011 C00J 3.5(5) . . . . ?
N004 C00W C011 C00J -176.9(3) . . . . ?
C00E C00W C011 C00V -176.5(3) . . . . ?
N004 C00W C011 C00V 3.2(5) . . . . ?
C012 C00V C011 C00J 31.6(5) . . . . ?
C018 C00V C011 C00J -97.6(4) . . . . ?
C012 C00V C011 C00W -148.5(3) . . . . ?
C018 C00V C011 C00W 82.4(4) . . . . ?
C011 C00V C012 C01X -112.0(4) . . . . ?
C018 C00V C012 C01X 16.4(5) . . . . ?
C011 C00V C012 C01J 65.1(4) . . . . ?
C018 C00V C012 C01J -166.5(3) . . . . ?
C015 C00R C013 C014 1.1(5) . . . . ?
C010 C00R C013 C014 -179.5(3) . . . . ?
C00R C013 C014 C01E 0.1(5) . . . . ?
C013 C00R C015 C01L -1.1(5) . . . . ?
C010 C00R C015 C01L 179.4(3) . . . . ?
C00O C00S C016 C01Q -0.3(5) . . . . ?
C00G C00L C017 C01P -0.3(6) . . . . ?
C011 C00V C018 C020 17.9(5) . . . . ?
C012 C00V C018 C020 -109.0(4) . . . . ?
C011 C00V C018 C025 -161.9(3) . . . . ?
C012 C00V C018 C025 71.2(4) . . . . ?
C01K C00P C019 C01N 0.3(5) . . . . ?
C00N C00P C019 C01N 176.5(3) . . . . ?
C00H C010 C01A C01C 7.9(5) . . . . ?
C00R C010 C01A C01C -119.5(4) . . . . ?
C00H C010 C01A C01M -174.4(3) . . . . ?
C00R C010 C01A C01M 58.2(4) . . . . ?
C00Z C00U C01B C01Y 1.3(5) . . . . ?
C00N C00U C01B C01Y -174.1(3) . . . . ?
C01M C01A C01C C01Z -0.5(5) . . . . ?
C010 C01A C01C C01Z 177.2(3) . . . . ?
C00O C00T C01D C01Q -0.7(5) . . . . ?
C013 C014 C01E C01L -1.3(6) . . . . ?
C00G C00X C01F C01P 0.0(6) . . . . ?
C023 Fe01 C01G O003 -65(6) . . . . ?
C01O Fe01 C01G O003 31(6) . . . . ?
C01T Fe01 C01G O003 -156(6) . . . . ?
P002 Fe01 C01G O003 118(6) . . . . ?
C01X C012 C01J C01W 1.3(6) . . . . ?
C00V C012 C01J C01W -176.0(3) . . . . ?
C019 C00P C01K C01V 0.5(5) . . . . ?
C00N C00P C01K C01V -175.8(3) . . . . ?
C014 C01E C01L C015 1.2(6) . . . . ?
C00R C015 C01L C01E -0.1(6) . . . . ?
C01C C01A C01M C022 0.4(6) . . . . ?
C010 C01A C01M C022 -177.4(3) . . . . ?
C00P C019 C01N C01R -0.6(6) . . . . ?
C01G Fe01 C01O O006 -4(3) . . . . ?
C023 Fe01 C01O O006 91(3) . . . . ?
C01T Fe01 C01O O006 -176(3) . . . . ?
P002 Fe01 C01O O006 -93(3) . . . . ?
C00L C017 C01P C01F 2.3(6) . . . . ?
C00X C01F C01P C017 -2.2(6) . . . . ?
C00S C016 C01Q C01D 0.3(5) . . . . ?
C00T C01D C01Q C016 0.2(5) . . . . ?
C019 C01N C01R C01V 0.1(6) . . . . ?
C01G Fe01 C01T O007 108(11) . . . . ?
C023 Fe01 C01T O007 15(11) . . . . ?
C01O Fe01 C01T O007 -81(11) . . . . ?
P002 Fe01 C01T O007 -165(11) . . . . ?
C01Y C01H C01U C00Z 1.1(6) . . . . ?
C00U C00Z C01U C01H -1.0(6) . . . . ?
C01N C01R C01V C01K 0.7(6) . . . . ?
C00P C01K C01V C01R -1.0(6) . . . . ?
C012 C01J C01W C021 -1.1(6) . . . . ?
C01J C012 C01X C026 -0.4(6) . . . . ?
C00V C012 C01X C026 176.6(4) . . . . ?
C01U C01H C01Y C01B 0.0(6) . . . . ?
C00U C01B C01Y C01H -1.3(6) . . . . ?
C01A C01C C01Z C024 -0.2(6) . . . . ?
C025 C018 C020 C028 -0.5(6) . . . . ?
C00V C018 C020 C028 179.7(4) . . . . ?
C01J C01W C021 C026 0.1(6) . . . . ?
C01A C01M C022 C024 0.4(6) . . . . ?
C01G Fe01 C023 O008 -64(17) . . . . ?
C01O Fe01 C023 O008 -171(100) . . . . ?
C01T Fe01 C023 O008 66(17) . . . . ?
P002 Fe01 C023 O008 72(18) . . . . ?
C01M C022 C024 C01Z -1.1(6) . . . . ?
C01C C01Z C024 C022 1.0(6) . . . . ?
C020 C018 C025 C027 1.2(6) . . . . ?
C00V C018 C025 C027 -179.0(4) . . . . ?
C01W C021 C026 C01X 0.8(7) . . . . ?
C012 C01X C026 C021 -0.6(7) . . . . ?
C018 C025 C027 C029 -1.8(7) . . . . ?
C018 C020 C028 C029 0.3(8) . . . . ?
C020 C028 C029 C027 -0.9(8) . . . . ?
C025 C027 C029 C028 1.7(8) . . . . ?

_diffrn_measured_fraction_theta_max 0.982
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.982
_refine_diff_density_max         1.471
_refine_diff_density_min         -0.676
_refine_diff_density_rms         0.061
####################################################################### 
# 
# 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_compound4
_database_code_depnum_ccdc_archive 'CCDC 1404602'
_audit_update_record             
;
2015-06-02 deposited with the CCDC.
2015-07-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_formula_sum            'C69 H57 Au2 Cl2 N2 P'
_chemical_formula_weight         1409.97

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'
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'
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)/c

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

_cell_length_a                   15.4817(9)
_cell_length_b                   18.0766(10)
_cell_length_c                   24.4404(14)
_cell_angle_alpha                90.00
_cell_angle_beta                 98.019(2)
_cell_angle_gamma                90.00
_cell_volume                     6772.9(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9983
_cell_measurement_theta_min      2.29
_cell_measurement_theta_max      26.38

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.383
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2768
_exptl_absorpt_coefficient_mu    4.467
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.0207
_exptl_absorpt_correction_T_max  0.0452
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(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  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            84354
_diffrn_reflns_av_R_equivalents  0.0520
_diffrn_reflns_av_sigmaI/netI    0.0301
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         1.33
_diffrn_reflns_theta_max         25.00
_reflns_number_total             11927
_reflns_number_gt                10722
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_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)+(0.0552P)²+32.0105P] 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         11927
_refine_ls_number_parameters     713
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0492
_refine_ls_R_factor_gt           0.0447
_refine_ls_wR_factor_ref         0.1246
_refine_ls_wR_factor_gt          0.1217
_refine_ls_goodness_of_fit_ref   1.106
_refine_ls_restrained_S_all      1.106
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
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 0.104 -0.005 0.296 9 2 ' '
2 0.104 0.505 0.796 10 2 ' '
3 0.501 1.001 0.001 701 187 ' '
4 0.501 0.499 0.501 701 186 ' '
5 0.903 -0.005 0.708 8 1 ' '
6 0.903 0.505 0.208 7 1 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          
;PROBLEM: VERY LARGE Solvent Accessible VOID(S) in Structure   ! 
RESPONSE: During the 
refinement of the structure, electron density peaks were located 
that were believed to be highly disordered 
solvent molecules (possibly pentane). Attempts 
made to model the solvent molecule were not successful. 
The SQUEEZE option in PLATON (Spek, 2009) indicated there was a 
large solvent cavity 921.1 Ang^3. In the final cycles of refinement, 
this contribution (325) to the 
electron density was removed from the observed data. The 
density, the F(000) value, the molecular weight and the formula are 
given without taking into account the results obtained with the 
SQUEEZE option PLATON (Spek, 2009). Similar treatments of disordered 
solvent molecules were carried out by Stähler et al. (2001), 
Cox et al. (2003), Mohamed et al. (2003) and Athimoolam et al. (2005). 
References: 
  
Spek, A. L. (2009). Acta Cryst. D65, 148--155.
  
Athimoolam, S., Kumar, J., Ramakrishnan, V. & Rajaram, R.K. (2005). 
Acta Cryst. E61, m2014-m2017. 
  
Cox, J.P., Kumarasammy, Y., Nahar, L., Sarkar D.S. & Shoeb, M. 
(2003). Acta Cryst. E59, o975-o977. 
  
Mohamed, A.A., Krause Bauer, A.J., Bruce, E.A. & Bruce M.R.M. 
(2003). Acta Cryst. C59, m84-m86. 
  
Stahler, R., Nather, C. & Bensch, W. (2001). Acta Cryst. 
C57, 26-27.
;
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
P004 P 0.66491(11) 0.64678(10) 0.65640(7) 0.0406(4) Uani 1 1 d D . .
Cl05 Cl 0.49103(13) 0.60247(11) 0.78811(8) 0.0400(4) Uani 0.8120(10) 1 d P A 1
Cl06 Cl 0.77103(16) 0.43965(11) 0.58490(10) 0.0553(6) Uani 0.8149(10) 1 d P A 1
N008 N 0.7427(3) 0.7887(3) 0.6796(2) 0.0352(11) Uani 1 1 d . . .
N00B N 0.8289(3) 0.6984(3) 0.7102(2) 0.0369(11) Uani 1 1 d . . .
C00C C 0.6708(4) 0.8324(3) 0.6522(2) 0.0350(13) Uani 1 1 d . A .
C00E C 0.9659(5) 0.6416(4) 0.5778(3) 0.0424(15) Uani 1 1 d . . .
C00F C 0.8563(4) 0.5753(4) 0.7532(2) 0.0385(14) Uani 1 1 d . . .
C00H C 0.7492(4) 0.7141(3) 0.6817(2) 0.0365(13) Uani 1 1 d . A .
C00I C 0.6139(4) 0.8663(3) 0.6847(2) 0.0372(14) Uani 1 1 d . . .
C00J C 1.0258(4) 0.7158(4) 0.6634(3) 0.0401(14) Uani 1 1 d . . .
C00K C 0.8185(4) 0.8200(3) 0.7080(3) 0.0361(13) Uani 1 1 d . A .
H00K H 0.8306 0.8713 0.7130 0.043 Uiso 1 1 calc R . .
C00L C 0.8167(4) 0.6006(4) 0.8034(3) 0.0412(15) Uani 1 1 d . A .
H00L H 0.7641 0.6308 0.7895 0.049 Uiso 1 1 calc R . .
C00M C 0.8713(4) 0.7635(3) 0.7271(2) 0.0368(13) Uani 1 1 d . A .
H00M H 0.9274 0.7677 0.7483 0.044 Uiso 1 1 calc R . .
C00N C 0.8090(5) 0.8625(4) 0.5589(3) 0.0471(16) Uani 1 1 d . . .
C00O C 0.8693(4) 0.6252(3) 0.7119(3) 0.0375(14) Uani 1 1 d . A .
C00P C 0.7220(5) 0.4880(4) 0.8124(3) 0.0476(16) Uani 1 1 d . A .
H00P H 0.6990 0.4945 0.7746 0.057 Uiso 1 1 calc R . .
C00Q C 0.6260(4) 0.8577(4) 0.7471(3) 0.0419(15) Uani 1 1 d . A .
H00Q H 0.6502 0.8072 0.7560 0.050 Uiso 1 1 calc R . .
C00R C 0.7858(5) 0.5375(4) 0.8378(3) 0.0427(15) Uani 1 1 d . . .
C00S C 0.9709(5) 0.6417(4) 0.8419(3) 0.0530(18) Uani 1 1 d . A .
H00A H 0.9929 0.6018 0.8227 0.064 Uiso 1 1 calc R . .
C00T C 0.5993(4) 0.8921(4) 0.5714(3) 0.0413(15) Uani 1 1 d . A .
H00T H 0.5930 0.9001 0.5327 0.050 Uiso 1 1 calc R . .
C00U C 0.8807(5) 0.6521(4) 0.8379(3) 0.0454(16) Uani 1 1 d . . .
C00V C 0.8169(5) 0.5268(4) 0.8927(3) 0.0482(16) Uani 1 1 d . A .
H00V H 0.8599 0.5596 0.9106 0.058 Uiso 1 1 calc R . .
C00W C 0.6647(4) 0.8443(4) 0.5951(3) 0.0385(14) Uani 1 1 d . . .
C00X C 1.0429(5) 0.7856(4) 0.6424(3) 0.0449(15) Uani 1 1 d . . .
H00X H 1.0064 0.8040 0.6108 0.054 Uiso 1 1 calc R . .
C00Y C 1.0788(5) 0.6912(4) 0.7109(3) 0.0508(17) Uani 1 1 d . . .
H00Y H 1.0682 0.6442 0.7261 0.061 Uiso 1 1 calc R . .
C00Z C 0.5429(4) 0.9286(4) 0.6017(3) 0.0406(14) Uani 1 1 d . . .
C12 C 0.7297(4) 0.8115(4) 0.5602(3) 0.0403(14) Uani 1 1 d . A .
H12A H 0.7517 0.7642 0.5781 0.048 Uiso 1 1 calc R . .
C011 C 0.9490(4) 0.6712(4) 0.6345(3) 0.0397(14) Uani 1 1 d . A .
H011 H 0.8986 0.7062 0.6273 0.048 Uiso 1 1 calc R . .
C012 C 0.6778(5) 0.8460(4) 0.4597(3) 0.0448(16) Uani 1 1 d . A .
H012 H 0.7014 0.8941 0.4669 0.054 Uiso 1 1 calc R . .
C013 C 0.8209(5) 0.9274(5) 0.5888(3) 0.0560(19) Uani 1 1 d . . .
H013 H 0.7787 0.9427 0.6112 0.067 Uiso 1 1 calc R . .
C014 C 0.5390(4) 0.8632(4) 0.7699(3) 0.0422(15) Uani 1 1 d . . .
C015 C 0.7870(5) 0.4690(4) 0.9229(3) 0.0502(17) Uani 1 1 d . . .
H015 H 0.8095 0.4626 0.9608 0.060 Uiso 1 1 calc R A .
C016 C 0.8919(5) 0.5049(4) 0.7500(3) 0.0468(16) Uani 1 1 d . A .
H016 H 0.8841 0.4693 0.7774 0.056 Uiso 1 1 calc R . .
C017 C 0.9546(5) 0.5391(4) 0.6690(3) 0.0444(16) Uani 1 1 d . A .
H017 H 0.9889 0.5267 0.6410 0.053 Uiso 1 1 calc R . .
C018 C 1.1111(5) 0.8277(4) 0.6664(3) 0.0561(19) Uani 1 1 d . . .
H018 H 1.1229 0.8740 0.6507 0.067 Uiso 1 1 calc R . .
C019 C 0.9213(4) 0.6100(4) 0.6711(3) 0.0397(14) Uani 1 1 d . . .
C01A C 0.8495(6) 0.7113(4) 0.8662(3) 0.062(2) Uani 1 1 d . A .
H01A H 0.7886 0.7202 0.8637 0.075 Uiso 1 1 calc R . .
C01B C 0.8733(5) 0.8403(5) 0.5268(3) 0.057(2) Uani 1 1 d . . .
H01B H 0.8669 0.7945 0.5075 0.069 Uiso 1 1 calc R . .
C01C C 0.6879(5) 0.7930(4) 0.5018(3) 0.0474(16) Uani 1 1 d . . .
C01D C 0.5501(4) 0.9137(4) 0.6583(3) 0.0401(14) Uani 1 1 d . A .
H01D H 0.5105 0.9366 0.6794 0.048 Uiso 1 1 calc R . .
C01E C 1.1634(5) 0.8031(5) 0.7139(4) 0.063(2) Uani 1 1 d . . .
H01E H 1.2101 0.8329 0.7309 0.076 Uiso 1 1 calc R . .
C01F C 1.0488(5) 0.6404(4) 0.5617(3) 0.0533(18) Uani 1 1 d . . .
H01F H 1.0974 0.6598 0.5854 0.064 Uiso 1 1 calc R . .
C01G C 0.9386(5) 0.4855(4) 0.7076(3) 0.0507(17) Uani 1 1 d . . .
C01H C 0.4778(5) 0.9834(4) 0.5751(3) 0.0505(17) Uani 1 1 d . A .
H01C H 0.4340 0.9577 0.5490 0.076 Uiso 1 1 calc R . .
H01G H 0.5076 1.0205 0.5553 0.076 Uiso 1 1 calc R . .
H01H H 0.4492 1.0078 0.6035 0.076 Uiso 1 1 calc R . .
C01I C 0.8953(6) 0.6135(4) 0.5426(3) 0.059(2) Uani 1 1 d . . .
H01I H 0.8387 0.6148 0.5533 0.071 Uiso 1 1 calc R . .
C01J C 0.6339(5) 0.8298(5) 0.4077(3) 0.059(2) Uani 1 1 d . . .
H01J H 0.6253 0.8673 0.3803 0.071 Uiso 1 1 calc R A .
C01K C 0.6924(5) 0.4298(4) 0.8418(3) 0.0516(17) Uani 1 1 d . . .
H01K H 0.6503 0.3962 0.8241 0.062 Uiso 1 1 calc R A .
C01L C 0.7246(5) 0.4212(4) 0.8975(3) 0.0555(19) Uani 1 1 d . A .
H01L H 0.7036 0.3821 0.9180 0.067 Uiso 1 1 calc R . .
C01M C 0.6928(5) 0.9135(4) 0.7739(3) 0.0509(18) Uani 1 1 d . . .
C01N C 1.0275(6) 0.6877(5) 0.8727(3) 0.064(2) Uani 1 1 d . . .
H01N H 1.0886 0.6797 0.8746 0.077 Uiso 1 1 calc R A .
C01O C 0.4007(5) 0.8076(5) 0.7818(3) 0.059(2) Uani 1 1 d . . .
H01O H 0.3609 0.7676 0.7755 0.071 Uiso 1 1 calc R A .
C01P C 0.9453(5) 0.8839(6) 0.5228(3) 0.069(3) Uani 1 1 d . . .
H01P H 0.9864 0.8699 0.4992 0.083 Uiso 1 1 calc R . .
C01Q C 1.0601(7) 0.6108(4) 0.5106(3) 0.065(2) Uani 1 1 d . . .
H01Q H 1.1165 0.6097 0.4997 0.078 Uiso 1 1 calc R . .
C01R C 1.1467(6) 0.7345(4) 0.7363(4) 0.063(2) Uani 1 1 d . . .
H01R H 1.1818 0.7175 0.7689 0.076 Uiso 1 1 calc R . .
C01S C 0.9728(7) 0.4072(4) 0.7027(4) 0.067(2) Uani 1 1 d . A .
H01M H 0.9362 0.3813 0.6727 0.100 Uiso 1 1 calc R . .
H01S H 0.9712 0.3808 0.7375 0.100 Uiso 1 1 calc R . .
H01T H 1.0330 0.4092 0.6946 0.100 Uiso 1 1 calc R . .
C01T C 0.9570(6) 0.9487(6) 0.5538(4) 0.075(3) Uani 1 1 d . . .
H01U H 1.0078 0.9779 0.5528 0.090 Uiso 1 1 calc R . .
C01U C 0.9972(7) 0.7459(5) 0.9012(4) 0.073(3) Uani 1 1 d . A .
H01V H 1.0368 0.7779 0.9229 0.088 Uiso 1 1 calc R . .
C01V C 0.4800(5) 0.8057(4) 0.7603(3) 0.0476(16) Uani 1 1 d . A .
H01W H 0.4934 0.7644 0.7389 0.057 Uiso 1 1 calc R . .
C01W C 0.7013(6) 0.9833(5) 0.7517(4) 0.071(2) Uani 1 1 d . A .
H01X H 0.6656 0.9961 0.7182 0.086 Uiso 1 1 calc R . .
C01X C 0.9897(7) 0.5829(4) 0.4759(3) 0.067(2) Uani 1 1 d . . .
H01Y H 0.9976 0.5632 0.4409 0.080 Uiso 1 1 calc R . .
C01Z C 0.4392(6) 0.9245(5) 0.8218(4) 0.062(2) Uani 1 1 d . . .
H01Z H 0.4257 0.9658 0.8432 0.075 Uiso 1 1 calc R A .
C020 C 0.9068(7) 0.5838(4) 0.4923(3) 0.064(2) Uani 1 1 d . . .
H020 H 0.8583 0.5640 0.4687 0.077 Uiso 1 1 calc R . .
C021 C 0.9083(8) 0.7567(5) 0.8977(4) 0.080(3) Uani 1 1 d . . .
H021 H 0.8871 0.7965 0.9175 0.096 Uiso 1 1 calc R A .
C022 C 0.5170(5) 0.9225(4) 0.8012(3) 0.0562(19) Uani 1 1 d . A .
H022 H 0.5566 0.9626 0.8084 0.067 Uiso 1 1 calc R . .
C023 C 0.3810(6) 0.8680(5) 0.8121(3) 0.062(2) Uani 1 1 d . A .
H023 H 0.3268 0.8702 0.8261 0.075 Uiso 1 1 calc R . .
C024 C 0.6556(6) 0.7229(5) 0.4893(3) 0.066(2) Uani 1 1 d . A .
H024 H 0.6625 0.6856 0.5170 0.079 Uiso 1 1 calc R . .
C025 C 0.8949(6) 0.9706(6) 0.5860(4) 0.074(3) Uani 1 1 d . . .
H025 H 0.9027 1.0154 0.6064 0.088 Uiso 1 1 calc R . .
C026 C 0.6027(7) 0.7595(6) 0.3956(4) 0.082(3) Uani 1 1 d . A .
H026 H 0.5744 0.7479 0.3595 0.098 Uiso 1 1 calc R . .
C02A C 0.7468(6) 0.8959(6) 0.8215(4) 0.078(3) Uani 1 1 d . A .
H02A H 0.7432 0.8483 0.8375 0.094 Uiso 1 1 calc R . .
C02B C 0.8071(7) 0.9472(10) 0.8469(4) 0.118(5) Uani 1 1 d . . .
H02B H 0.8435 0.9350 0.8802 0.142 Uiso 1 1 calc R A .
C02C C 0.7594(6) 1.0345(6) 0.7766(6) 0.100(4) Uani 1 1 d . . .
H02C H 0.7618 1.0826 0.7613 0.120 Uiso 1 1 calc R A .
C02D C 0.8129(8) 1.0161(9) 0.8227(7) 0.112(5) Uani 1 1 d . A .
H02D H 0.8552 1.0507 0.8389 0.135 Uiso 1 1 calc R . .
C10 C 0.6127(8) 0.7059(6) 0.4362(4) 0.086(3) Uani 1 1 d . . .
H10 H 0.5906 0.6575 0.4282 0.104 Uiso 1 1 calc R A .
Au2 Au 0.584708(18) 0.625769(15) 0.724962(12) 0.03276(11) Uani 0.8120(10) 1 d
PD A 1
Au3 Au 0.721645(19) 0.546885(15) 0.620544(12) 0.03425(12) Uani 0.8149(10) 1 d
PD A 1
Au1 Au 0.54823(4) 0.70168(4) 0.61136(3) 0.0404(3) Uani 0.3732(10) 1 d P A 2
Cl5A Cl 0.4263(4) 0.7540(3) 0.5943(3) 0.087(2) Uani 0.3732(10) 1 d P A 2
H004 H 0.612(3) 0.678(2) 0.6162(9) 0.11(4) Uiso 1 1 d 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
P004 C00H 1.827(7) . ?
P004 Au1 2.2147(19) . ?
P004 Au3 2.2394(18) . ?
P004 Au2 2.2526(18) . ?
P004 H004 1.320(19) . ?
Cl05 Au2 2.2995(18) . ?
Cl06 Au3 2.299(2) . ?
N008 C00H 1.353(8) . ?
N008 C00K 1.397(8) . ?
N008 C00C 1.450(8) . ?
N00B C00H 1.361(8) . ?
N00B C00M 1.382(8) . ?
N00B C00O 1.461(8) . ?
C00C C00W 1.402(9) . ?
C00C C00I 1.407(9) . ?
C00E C01I 1.389(11) . ?
C00E C01F 1.395(10) . ?
C00E C011 1.543(9) . ?
C00F C00O 1.388(9) . ?
C00F C016 1.394(9) . ?
C00F C00L 1.517(9) . ?
C00I C01D 1.396(9) . ?
C00I C00Q 1.519(8) . ?
C00J C00Y 1.399(9) . ?
C00J C00X 1.402(9) . ?
C00J C011 1.524(9) . ?
C00K C00M 1.350(9) . ?
C00K H00K 0.9500 . ?
C00L C00U 1.525(10) . ?
C00L C00R 1.532(9) . ?
C00L H00L 1.0000 . ?
C00M H00M 0.9500 . ?
C00N C013 1.382(11) . ?
C00N C01B 1.409(10) . ?
C00N C12 1.538(10) . ?
C00O C019 1.394(9) . ?
C00P C01K 1.388(10) . ?
C00P C00R 1.412(10) . ?
C00P H00P 0.9500 . ?
C00Q C01M 1.524(10) . ?
C00Q C014 1.531(9) . ?
C00Q H00Q 1.0000 . ?
C00R C00V 1.375(10) . ?
C00S C01N 1.357(11) . ?
C00S C00U 1.399(11) . ?
C00S H00A 0.9500 . ?
C00T C00Z 1.387(9) . ?
C00T C00W 1.395(9) . ?
C00T H00T 0.9500 . ?
C00U C01A 1.396(10) . ?
C00V C015 1.397(10) . ?
C00V H00V 0.9500 . ?
C00W C12 1.527(9) . ?
C00X C018 1.367(10) . ?
C00X H00X 0.9500 . ?
C00Y C01R 1.385(11) . ?
C00Y H00Y 0.9500 . ?
C00Z C01D 1.398(9) . ?
C00Z C01H 1.495(9) . ?
C12 C01C 1.520(9) . ?
C12 H12A 1.0000 . ?
C011 C019 1.521(9) . ?
C011 H011 1.0000 . ?
C012 C01J 1.387(10) . ?
C012 C01C 1.398(10) . ?
C012 H012 0.9500 . ?
C013 C025 1.396(11) . ?
C013 H013 0.9500 . ?
C014 C01V 1.381(10) . ?
C014 C022 1.387(10) . ?
C015 C01L 1.378(11) . ?
C015 H015 0.9500 . ?
C016 C01G 1.387(10) . ?
C016 H016 0.9500 . ?
C017 C019 1.385(9) . ?
C017 C01G 1.398(10) . ?
C017 H017 0.9500 . ?
C018 C01E 1.391(11) . ?
C018 H018 0.9500 . ?
C01A C021 1.379(13) . ?
C01A H01A 0.9500 . ?
C01B C01P 1.380(12) . ?
C01B H01B 0.9500 . ?
C01C C024 1.380(11) . ?
C01D H01D 0.9500 . ?
C01E C01R 1.395(11) . ?
C01E H01E 0.9500 . ?
C01F C01Q 1.390(11) . ?
C01F H01F 0.9500 . ?
C01G C01S 1.521(10) . ?
C01H H01C 0.9800 . ?
C01H H01G 0.9800 . ?
C01H H01H 0.9800 . ?
C01I C020 1.375(11) . ?
C01I H01I 0.9500 . ?
C01J C026 1.377(13) . ?
C01J H01J 0.9500 . ?
C01K C01L 1.390(11) . ?
C01K H01K 0.9500 . ?
C01L H01L 0.9500 . ?
C01M C02A 1.373(11) . ?
C01M C01W 1.387(12) . ?
C01N C01U 1.381(12) . ?
C01N H01N 0.9500 . ?
C01O C023 1.377(12) . ?
C01O C01V 1.402(10) . ?
C01O H01O 0.9500 . ?
C01P C01T 1.394(14) . ?
C01P H01P 0.9500 . ?
C01Q C01X 1.380(13) . ?
C01Q H01Q 0.9500 . ?
C01R H01R 0.9500 . ?
C01S H01M 0.9800 . ?
C01S H01S 0.9800 . ?
C01S H01T 0.9800 . ?
C01T C025 1.384(14) . ?
C01T H01U 0.9500 . ?
C01U C021 1.381(14) . ?
C01U H01V 0.9500 . ?
C01V H01W 0.9500 . ?
C01W C02C 1.373(12) . ?
C01W H01X 0.9500 . ?
C01X C020 1.398(13) . ?
C01X H01Y 0.9500 . ?
C01Z C023 1.361(12) . ?
C01Z C022 1.370(11) . ?
C01Z H01Z 0.9500 . ?
C020 H020 0.9500 . ?
C021 H021 0.9500 . ?
C022 H022 0.9500 . ?
C023 H023 0.9500 . ?
C024 C10 1.408(12) . ?
C024 H024 0.9500 . ?
C025 H025 0.9500 . ?
C026 C10 1.379(14) . ?
C026 H026 0.9500 . ?
C02A C02B 1.397(16) . ?
C02A H02A 0.9500 . ?
C02B C02D 1.388(19) . ?
C02B H02B 0.9500 . ?
C02C C02D 1.344(19) . ?
C02C H02C 0.9500 . ?
C02D H02D 0.9500 . ?
C10 H10 0.9500 . ?
Au1 Cl5A 2.100(5) . ?
Au1 H004 1.06(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C00H P004 Au1 111.3(2) . . ?
C00H P004 Au3 111.6(2) . . ?
Au1 P004 Au3 120.27(8) . . ?
C00H P004 Au2 107.6(2) . . ?
Au1 P004 Au2 87.09(7) . . ?
Au3 P004 Au2 116.24(8) . . ?
C00H P004 H004 108(2) . . ?
Au1 P004 H004 19.2(11) . . ?
Au3 P004 H004 107.2(14) . . ?
Au2 P004 H004 105.9(13) . . ?
C00H N008 C00K 109.4(5) . . ?
C00H N008 C00C 127.4(5) . . ?
C00K N008 C00C 123.2(5) . . ?
C00H N00B C00M 109.5(5) . . ?
C00H N00B C00O 123.9(5) . . ?
C00M N00B C00O 125.4(5) . . ?
C00W C00C C00I 122.3(6) . . ?
C00W C00C N008 118.9(5) . . ?
C00I C00C N008 118.5(5) . . ?
C01I C00E C01F 119.7(7) . . ?
C01I C00E C011 117.8(7) . . ?
C01F C00E C011 122.5(6) . . ?
C00O C00F C016 116.9(6) . . ?
C00O C00F C00L 120.6(6) . . ?
C016 C00F C00L 121.9(6) . . ?
N008 C00H N00B 106.5(5) . . ?
N008 C00H P004 127.3(5) . . ?
N00B C00H P004 126.0(5) . . ?
C01D C00I C00C 117.7(6) . . ?
C01D C00I C00Q 120.5(6) . . ?
C00C C00I C00Q 121.6(6) . . ?
C00Y C00J C00X 118.1(6) . . ?
C00Y C00J C011 123.1(6) . . ?
C00X C00J C011 118.8(6) . . ?
C00M C00K N008 106.9(5) . . ?
C00M C00K H00K 126.5 . . ?
N008 C00K H00K 126.5 . . ?
C00F C00L C00U 109.1(6) . . ?
C00F C00L C00R 114.3(5) . . ?
C00U C00L C00R 112.3(5) . . ?
C00F C00L H00L 106.9 . . ?
C00U C00L H00L 106.9 . . ?
C00R C00L H00L 106.9 . . ?
C00K C00M N00B 107.6(5) . . ?
C00K C00M H00M 126.2 . . ?
N00B C00M H00M 126.2 . . ?
C013 C00N C01B 119.0(7) . . ?
C013 C00N C12 123.1(6) . . ?
C01B C00N C12 117.9(7) . . ?
C00F C00O C019 123.3(6) . . ?
C00F C00O N00B 120.2(6) . . ?
C019 C00O N00B 116.5(5) . . ?
C01K C00P C00R 120.9(7) . . ?
C01K C00P H00P 119.5 . . ?
C00R C00P H00P 119.5 . . ?
C00I C00Q C01M 110.2(6) . . ?
C00I C00Q C014 111.5(5) . . ?
C01M C00Q C014 112.4(6) . . ?
C00I C00Q H00Q 107.5 . . ?
C01M C00Q H00Q 107.5 . . ?
C014 C00Q H00Q 107.5 . . ?
C00V C00R C00P 117.9(6) . . ?
C00V C00R C00L 123.1(6) . . ?
C00P C00R C00L 118.9(6) . . ?
C01N C00S C00U 121.2(7) . . ?
C01N C00S H00A 119.4 . . ?
C00U C00S H00A 119.4 . . ?
C00Z C00T C00W 123.2(6) . . ?
C00Z C00T H00T 118.4 . . ?
C00W C00T H00T 118.4 . . ?
C01A C00U C00S 118.6(7) . . ?
C01A C00U C00L 119.9(7) . . ?
C00S C00U C00L 121.4(6) . . ?
C00R C00V C015 121.7(7) . . ?
C00R C00V H00V 119.2 . . ?
C015 C00V H00V 119.2 . . ?
C00T C00W C00C 116.9(6) . . ?
C00T C00W C12 120.4(6) . . ?
C00C C00W C12 122.6(6) . . ?
C018 C00X C00J 121.2(7) . . ?
C018 C00X H00X 119.4 . . ?
C00J C00X H00X 119.4 . . ?
C01R C00Y C00J 120.9(7) . . ?
C01R C00Y H00Y 119.6 . . ?
C00J C00Y H00Y 119.6 . . ?
C00T C00Z C01D 117.8(6) . . ?
C00T C00Z C01H 121.2(6) . . ?
C01D C00Z C01H 120.9(6) . . ?
C01C C12 C00W 112.6(5) . . ?
C01C C12 C00N 110.5(5) . . ?
C00W C12 C00N 111.6(5) . . ?
C01C C12 H12A 107.3 . . ?
C00W C12 H12A 107.3 . . ?
C00N C12 H12A 107.3 . . ?
C019 C011 C00J 112.3(5) . . ?
C019 C011 C00E 111.8(5) . . ?
C00J C011 C00E 112.3(5) . . ?
C019 C011 H011 106.7 . . ?
C00J C011 H011 106.7 . . ?
C00E C011 H011 106.7 . . ?
C01J C012 C01C 121.2(7) . . ?
C01J C012 H012 119.4 . . ?
C01C C012 H012 119.4 . . ?
C00N C013 C025 120.0(8) . . ?
C00N C013 H013 120.0 . . ?
C025 C013 H013 120.0 . . ?
C01V C014 C022 118.0(7) . . ?
C01V C014 C00Q 119.0(6) . . ?
C022 C014 C00Q 123.1(7) . . ?
C01L C015 C00V 119.6(7) . . ?
C01L C015 H015 120.2 . . ?
C00V C015 H015 120.2 . . ?
C01G C016 C00F 121.6(6) . . ?
C01G C016 H016 119.2 . . ?
C00F C016 H016 119.2 . . ?
C019 C017 C01G 121.0(6) . . ?
C019 C017 H017 119.5 . . ?
C01G C017 H017 119.5 . . ?
C00X C018 C01E 120.4(7) . . ?
C00X C018 H018 119.8 . . ?
C01E C018 H018 119.8 . . ?
C017 C019 C00O 117.6(6) . . ?
C017 C019 C011 121.0(6) . . ?
C00O C019 C011 121.0(6) . . ?
C021 C01A C00U 119.1(9) . . ?
C021 C01A H01A 120.5 . . ?
C00U C01A H01A 120.5 . . ?
C01P C01B C00N 121.2(9) . . ?
C01P C01B H01B 119.4 . . ?
C00N C01B H01B 119.4 . . ?
C024 C01C C012 117.8(7) . . ?
C024 C01C C12 120.2(7) . . ?
C012 C01C C12 121.9(6) . . ?
C00I C01D C00Z 122.0(6) . . ?
C00I C01D H01D 119.0 . . ?
C00Z C01D H01D 119.0 . . ?
C018 C01E C01R 119.6(8) . . ?
C018 C01E H01E 120.2 . . ?
C01R C01E H01E 120.2 . . ?
C01Q C01F C00E 119.6(8) . . ?
C01Q C01F H01F 120.2 . . ?
C00E C01F H01F 120.2 . . ?
C016 C01G C017 119.2(6) . . ?
C016 C01G C01S 121.1(7) . . ?
C017 C01G C01S 119.6(6) . . ?
C00Z C01H H01C 109.5 . . ?
C00Z C01H H01G 109.5 . . ?
H01C C01H H01G 109.5 . . ?
C00Z C01H H01H 109.5 . . ?
H01C C01H H01H 109.5 . . ?
H01G C01H H01H 109.5 . . ?
C020 C01I C00E 120.5(9) . . ?
C020 C01I H01I 119.7 . . ?
C00E C01I H01I 119.7 . . ?
C026 C01J C012 120.4(8) . . ?
C026 C01J H01J 119.8 . . ?
C012 C01J H01J 119.8 . . ?
C00P C01K C01L 119.5(7) . . ?
C00P C01K H01K 120.2 . . ?
C01L C01K H01K 120.2 . . ?
C015 C01L C01K 120.3(7) . . ?
C015 C01L H01L 119.8 . . ?
C01K C01L H01L 119.8 . . ?
C02A C01M C01W 117.5(8) . . ?
C02A C01M C00Q 120.5(8) . . ?
C01W C01M C00Q 122.0(7) . . ?
C00S C01N C01U 120.5(9) . . ?
C00S C01N H01N 119.8 . . ?
C01U C01N H01N 119.8 . . ?
C023 C01O C01V 119.6(8) . . ?
C023 C01O H01O 120.2 . . ?
C01V C01O H01O 120.2 . . ?
C01B C01P C01T 119.1(9) . . ?
C01B C01P H01P 120.4 . . ?
C01T C01P H01P 120.4 . . ?
C01X C01Q C01F 120.4(9) . . ?
C01X C01Q H01Q 119.8 . . ?
C01F C01Q H01Q 119.8 . . ?
C00Y C01R C01E 119.8(8) . . ?
C00Y C01R H01R 120.1 . . ?
C01E C01R H01R 120.1 . . ?
C01G C01S H01M 109.5 . . ?
C01G C01S H01S 109.5 . . ?
H01M C01S H01S 109.5 . . ?
C01G C01S H01T 109.5 . . ?
H01M C01S H01T 109.5 . . ?
H01S C01S H01T 109.5 . . ?
C025 C01T C01P 120.1(8) . . ?
C025 C01T H01U 119.9 . . ?
C01P C01T H01U 119.9 . . ?
C01N C01U C021 118.9(8) . . ?
C01N C01U H01V 120.5 . . ?
C021 C01U H01V 120.5 . . ?
C014 C01V C01O 120.6(7) . . ?
C014 C01V H01W 119.7 . . ?
C01O C01V H01W 119.7 . . ?
C02C C01W C01M 122.2(10) . . ?
C02C C01W H01X 118.9 . . ?
C01M C01W H01X 118.9 . . ?
C01Q C01X C020 119.8(7) . . ?
C01Q C01X H01Y 120.1 . . ?
C020 C01X H01Y 120.1 . . ?
C023 C01Z C022 120.7(8) . . ?
C023 C01Z H01Z 119.6 . . ?
C022 C01Z H01Z 119.6 . . ?
C01I C020 C01X 120.0(8) . . ?
C01I C020 H020 120.0 . . ?
C01X C020 H020 120.0 . . ?
C01A C021 C01U 121.7(8) . . ?
C01A C021 H021 119.2 . . ?
C01U C021 H021 119.2 . . ?
C01Z C022 C014 121.3(8) . . ?
C01Z C022 H022 119.4 . . ?
C014 C022 H022 119.4 . . ?
C01Z C023 C01O 119.9(7) . . ?
C01Z C023 H023 120.1 . . ?
C01O C023 H023 120.1 . . ?
C01C C024 C10 120.9(8) . . ?
C01C C024 H024 119.5 . . ?
C10 C024 H024 119.5 . . ?
C01T C025 C013 120.5(10) . . ?
C01T C025 H025 119.7 . . ?
C013 C025 H025 119.7 . . ?
C01J C026 C10 119.5(8) . . ?
C01J C026 H026 120.3 . . ?
C10 C026 H026 120.3 . . ?
C01M C02A C02B 120.8(11) . . ?
C01M C02A H02A 119.6 . . ?
C02B C02A H02A 119.6 . . ?
C02D C02B C02A 119.1(11) . . ?
C02D C02B H02B 120.4 . . ?
C02A C02B H02B 120.4 . . ?
C02D C02C C01W 119.7(13) . . ?
C02D C02C H02C 120.2 . . ?
C01W C02C H02C 120.2 . . ?
C02C C02D C02B 120.6(11) . . ?
C02C C02D H02D 119.7 . . ?
C02B C02D H02D 119.7 . . ?
C026 C10 C024 120.1(9) . . ?
C026 C10 H10 119.9 . . ?
C024 C10 H10 119.9 . . ?
P004 Au2 Cl05 174.21(7) . . ?
P004 Au3 Cl06 175.84(7) . . ?
Cl5A Au1 P004 161.5(2) . . ?
Cl5A Au1 H004 173.8(14) . . ?
P004 Au1 H004 24.1(10) . . ?

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
C00H N008 C00C C00W -81.0(8) . . . . ?
C00K N008 C00C C00W 98.1(7) . . . . ?
C00H N008 C00C C00I 104.3(7) . . . . ?
C00K N008 C00C C00I -76.7(8) . . . . ?
C00K N008 C00H N00B -1.1(7) . . . . ?
C00C N008 C00H N00B 178.1(5) . . . . ?
C00K N008 C00H P004 174.3(4) . . . . ?
C00C N008 C00H P004 -6.6(9) . . . . ?
C00M N00B C00H N008 1.4(7) . . . . ?
C00O N00B C00H N008 -166.6(5) . . . . ?
C00M N00B C00H P004 -174.0(4) . . . . ?
C00O N00B C00H P004 18.0(9) . . . . ?
Au1 P004 C00H N008 6.3(6) . . . . ?
Au3 P004 C00H N008 143.8(5) . . . . ?
Au2 P004 C00H N008 -87.5(5) . . . . ?
Au1 P004 C00H N00B -179.1(5) . . . . ?
Au3 P004 C00H N00B -41.7(6) . . . . ?
Au2 P004 C00H N00B 87.0(5) . . . . ?
C00W C00C C00I C01D -0.5(9) . . . . ?
N008 C00C C00I C01D 174.0(6) . . . . ?
C00W C00C C00I C00Q -174.9(6) . . . . ?
N008 C00C C00I C00Q -0.3(9) . . . . ?
C00H N008 C00K C00M 0.4(7) . . . . ?
C00C N008 C00K C00M -178.8(5) . . . . ?
C00O C00F C00L C00U -67.6(8) . . . . ?
C016 C00F C00L C00U 103.3(7) . . . . ?
C00O C00F C00L C00R 165.7(6) . . . . ?
C016 C00F C00L C00R -23.4(9) . . . . ?
N008 C00K C00M N00B 0.5(7) . . . . ?
C00H N00B C00M C00K -1.2(7) . . . . ?
C00O N00B C00M C00K 166.5(6) . . . . ?
C016 C00F C00O C019 -5.4(10) . . . . ?
C00L C00F C00O C019 165.9(6) . . . . ?
C016 C00F C00O N00B 175.8(6) . . . . ?
C00L C00F C00O N00B -12.8(9) . . . . ?
C00H N00B C00O C00F -91.2(8) . . . . ?
C00M N00B C00O C00F 102.7(8) . . . . ?
C00H N00B C00O C019 89.9(8) . . . . ?
C00M N00B C00O C019 -76.1(8) . . . . ?
C01D C00I C00Q C01M -90.7(7) . . . . ?
C00C C00I C00Q C01M 83.4(7) . . . . ?
C01D C00I C00Q C014 34.8(9) . . . . ?
C00C C00I C00Q C014 -151.1(6) . . . . ?
C01K C00P C00R C00V -0.7(10) . . . . ?
C01K C00P C00R C00L 179.7(6) . . . . ?
C00F C00L C00R C00V 121.3(7) . . . . ?
C00U C00L C00R C00V -3.7(9) . . . . ?
C00F C00L C00R C00P -59.1(8) . . . . ?
C00U C00L C00R C00P 175.9(6) . . . . ?
C01N C00S C00U C01A 0.3(11) . . . . ?
C01N C00S C00U C00L -179.9(7) . . . . ?
C00F C00L C00U C01A 145.5(6) . . . . ?
C00R C00L C00U C01A -86.7(8) . . . . ?
C00F C00L C00U C00S -34.3(8) . . . . ?
C00R C00L C00U C00S 93.6(8) . . . . ?
C00P C00R C00V C015 0.0(10) . . . . ?
C00L C00R C00V C015 179.7(6) . . . . ?
C00Z C00T C00W C00C 1.6(10) . . . . ?
C00Z C00T C00W C12 -174.5(6) . . . . ?
C00I C00C C00W C00T 0.2(9) . . . . ?
N008 C00C C00W C00T -174.3(6) . . . . ?
C00I C00C C00W C12 176.2(6) . . . . ?
N008 C00C C00W C12 1.6(9) . . . . ?
C00Y C00J C00X C018 2.1(10) . . . . ?
C011 C00J C00X C018 -179.7(6) . . . . ?
C00X C00J C00Y C01R -0.5(11) . . . . ?
C011 C00J C00Y C01R -178.6(7) . . . . ?
C00W C00T C00Z C01D -2.9(10) . . . . ?
C00W C00T C00Z C01H 175.6(7) . . . . ?
C00T C00W C12 C01C -37.0(9) . . . . ?
C00C C00W C12 C01C 147.2(6) . . . . ?
C00T C00W C12 C00N 87.9(7) . . . . ?
C00C C00W C12 C00N -87.9(7) . . . . ?
C013 C00N C12 C01C 129.6(7) . . . . ?
C01B C00N C12 C01C -52.1(8) . . . . ?
C013 C00N C12 C00W 3.6(9) . . . . ?
C01B C00N C12 C00W -178.1(6) . . . . ?
C00Y C00J C011 C019 16.2(9) . . . . ?
C00X C00J C011 C019 -161.9(6) . . . . ?
C00Y C00J C011 C00E -110.8(7) . . . . ?
C00X C00J C011 C00E 71.0(7) . . . . ?
C01I C00E C011 C019 65.7(8) . . . . ?
C01F C00E C011 C019 -112.7(7) . . . . ?
C01I C00E C011 C00J -167.0(6) . . . . ?
C01F C00E C011 C00J 14.6(9) . . . . ?
C01B C00N C013 C025 1.2(11) . . . . ?
C12 C00N C013 C025 179.4(7) . . . . ?
C00I C00Q C014 C01V 71.5(8) . . . . ?
C01M C00Q C014 C01V -164.2(6) . . . . ?
C00I C00Q C014 C022 -110.2(7) . . . . ?
C01M C00Q C014 C022 14.1(9) . . . . ?
C00R C00V C015 C01L -0.1(11) . . . . ?
C00O C00F C016 C01G 0.3(11) . . . . ?
C00L C00F C016 C01G -171.0(7) . . . . ?
C00J C00X C018 C01E -2.5(12) . . . . ?
C01G C017 C019 C00O -1.9(10) . . . . ?
C01G C017 C019 C011 171.2(7) . . . . ?
C00F C00O C019 C017 6.2(10) . . . . ?
N00B C00O C019 C017 -175.0(6) . . . . ?
C00F C00O C019 C011 -166.8(6) . . . . ?
N00B C00O C019 C011 12.0(9) . . . . ?
C00J C011 C019 C017 -92.9(7) . . . . ?
C00E C011 C019 C017 34.4(9) . . . . ?
C00J C011 C019 C00O 79.9(8) . . . . ?
C00E C011 C019 C00O -152.8(6) . . . . ?
C00S C00U C01A C021 -1.0(11) . . . . ?
C00L C00U C01A C021 179.2(7) . . . . ?
C013 C00N C01B C01P -3.0(11) . . . . ?
C12 C00N C01B C01P 178.6(6) . . . . ?
C01J C012 C01C C024 2.4(11) . . . . ?
C01J C012 C01C C12 -175.2(6) . . . . ?
C00W C12 C01C C024 -92.9(8) . . . . ?
C00N C12 C01C C024 141.6(7) . . . . ?
C00W C12 C01C C012 84.7(8) . . . . ?
C00N C12 C01C C012 -40.9(9) . . . . ?
C00C C00I C01D C00Z -0.9(10) . . . . ?
C00Q C00I C01D C00Z 173.5(6) . . . . ?
C00T C00Z C01D C00I 2.6(10) . . . . ?
C01H C00Z C01D C00I -176.0(7) . . . . ?
C00X C018 C01E C01R 1.1(13) . . . . ?
C01I C00E C01F C01Q -0.4(11) . . . . ?
C011 C00E C01F C01Q 178.0(6) . . . . ?
C00F C016 C01G C017 3.8(12) . . . . ?
C00F C016 C01G C01S -176.5(8) . . . . ?
C019 C017 C01G C016 -2.9(11) . . . . ?
C019 C017 C01G C01S 177.3(7) . . . . ?
C01F C00E C01I C020 0.8(11) . . . . ?
C011 C00E C01I C020 -177.6(7) . . . . ?
C01C C012 C01J C026 -3.1(12) . . . . ?
C00R C00P C01K C01L 1.4(11) . . . . ?
C00V C015 C01L C01K 0.8(12) . . . . ?
C00P C01K C01L C015 -1.4(12) . . . . ?
C00I C00Q C01M C02A -146.7(7) . . . . ?
C014 C00Q C01M C02A 88.3(9) . . . . ?
C00I C00Q C01M C01W 33.7(9) . . . . ?
C014 C00Q C01M C01W -91.4(8) . . . . ?
C00U C00S C01N C01U 0.4(13) . . . . ?
C00N C01B C01P C01T 3.9(11) . . . . ?
C00E C01F C01Q C01X 0.3(11) . . . . ?
C00J C00Y C01R C01E -0.8(13) . . . . ?
C018 C01E C01R C00Y 0.5(13) . . . . ?
C01B C01P C01T C025 -3.1(12) . . . . ?
C00S C01N C01U C021 -0.3(14) . . . . ?
C022 C014 C01V C01O -0.2(10) . . . . ?
C00Q C014 C01V C01O 178.2(6) . . . . ?
C023 C01O C01V C014 1.0(11) . . . . ?
C02A C01M C01W C02C -1.7(14) . . . . ?
C00Q C01M C01W C02C 178.0(9) . . . . ?
C01F C01Q C01X C020 -0.6(12) . . . . ?
C00E C01I C020 C01X -1.1(12) . . . . ?
C01Q C01X C020 C01I 1.0(12) . . . . ?
C00U C01A C021 C01U 1.2(14) . . . . ?
C01N C01U C021 C01A -0.5(15) . . . . ?
C023 C01Z C022 C014 -0.1(13) . . . . ?
C01V C014 C022 C01Z -0.2(11) . . . . ?
C00Q C014 C022 C01Z -178.5(7) . . . . ?
C022 C01Z C023 C01O 0.9(13) . . . . ?
C01V C01O C023 C01Z -1.3(12) . . . . ?
C012 C01C C024 C10 -1.0(13) . . . . ?
C12 C01C C024 C10 176.7(8) . . . . ?
C01P C01T C025 C013 1.3(13) . . . . ?
C00N C013 C025 C01T -0.4(12) . . . . ?
C012 C01J C026 C10 2.3(15) . . . . ?
C01W C01M C02A C02B 0.9(14) . . . . ?
C00Q C01M C02A C02B -178.8(9) . . . . ?
C01M C02A C02B C02D -1.2(18) . . . . ?
C01M C01W C02C C02D 2.9(17) . . . . ?
C01W C02C C02D C02B -3(2) . . . . ?
C02A C02B C02D C02C 2(2) . . . . ?
C01J C026 C10 C024 -0.9(17) . . . . ?
C01C C024 C10 C026 0.3(16) . . . . ?
C00H P004 Au2 Cl05 148.1(7) . . . . ?
Au1 P004 Au2 Cl05 36.6(7) . . . . ?
Au3 P004 Au2 Cl05 -85.9(7) . . . . ?
C00H P004 Au3 Cl06 157.3(11) . . . . ?
Au1 P004 Au3 Cl06 -69.5(12) . . . . ?
Au2 P004 Au3 Cl06 33.4(12) . . . . ?
C00H P004 Au1 Cl5A -90.3(6) . . . . ?
Au3 P004 Au1 Cl5A 136.4(6) . . . . ?
Au2 P004 Au1 Cl5A 17.5(6) . . . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         1.987
_refine_diff_density_min         -1.199
_refine_diff_density_rms         0.131
####################################################################### 
# 
# 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_compound5
_database_code_depnum_ccdc_archive 'CCDC 1404603'
_audit_update_record             
;
2015-06-02 deposited with the CCDC.
2015-07-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_formula_sum            'C69 H63 B2 N2 P'
_chemical_formula_weight         972.80

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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/c

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

_cell_length_a                   13.5874(18)
_cell_length_b                   17.073(2)
_cell_length_c                   24.447(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 105.718(3)
_cell_angle_gamma                90.00
_cell_volume                     5459.0(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    4287
_cell_measurement_theta_min      2.31
_cell_measurement_theta_max      20.30

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.09
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.184
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2064
_exptl_absorpt_coefficient_mu    0.095
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6640
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(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  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            50085
_diffrn_reflns_av_R_equivalents  0.1172
_diffrn_reflns_av_sigmaI/netI    0.1062
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         1.47
_diffrn_reflns_theta_max         25.00
_reflns_number_total             9604
_reflns_number_gt                5654
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_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)+(0.0396P)²+1.8689P] 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         9604
_refine_ls_number_parameters     697
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1254
_refine_ls_R_factor_gt           0.0571
_refine_ls_wR_factor_ref         0.1231
_refine_ls_wR_factor_gt          0.0994
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_restrained_S_all      1.020
_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
P001 P 0.64523(6) 0.65758(5) 0.30654(3) 0.0217(2) Uani 1 1 d . . .
N002 N 0.81710(16) 0.58136(12) 0.28448(8) 0.0140(5) Uani 1 1 d . . .
N003 N 0.69640(16) 0.49915(13) 0.28577(9) 0.0162(5) Uani 1 1 d . . .
C004 C 0.8524(2) 0.50789(16) 0.27652(11) 0.0174(6) Uani 1 1 d . . .
H004 H 0.9177 0.4956 0.2716 0.021 Uiso 1 1 calc R . .
C005 C 0.8699(2) 0.65357(15) 0.27809(11) 0.0149(6) Uani 1 1 d . . .
C006 C 0.9604(2) 0.79451(16) 0.26390(11) 0.0173(6) Uani 1 1 d . . .
C007 C 0.8657(2) 0.67845(16) 0.22305(11) 0.0170(6) Uani 1 1 d . . .
C008 C 0.9245(2) 0.69434(16) 0.32635(10) 0.0156(6) Uani 1 1 d . . .
C009 C 0.7776(2) 0.45689(17) 0.27692(10) 0.0183(6) Uani 1 1 d . . .
H009 H 0.7799 0.4018 0.2720 0.022 Uiso 1 1 calc R . .
C00A C 0.7208(2) 0.57607(16) 0.29040(10) 0.0155(6) Uani 1 1 d . . .
C00B C 0.9816(2) 0.71894(16) 0.43195(10) 0.0183(7) Uani 1 1 d . . .
C00C C 0.5981(2) 0.46581(15) 0.28730(11) 0.0169(6) Uani 1 1 d . . .
C00D C 0.9107(2) 0.74998(16) 0.21745(11) 0.0188(7) Uani 1 1 d . . .
H00D H 0.9072 0.7689 0.1804 0.023 Uiso 1 1 calc R . .
C00E C 0.4107(2) 0.40365(16) 0.28974(12) 0.0215(7) Uani 1 1 d . . .
C00F C 0.7471(2) 0.36363(17) 0.37817(11) 0.0220(7) Uani 1 1 d . . .
C00G C 0.9682(2) 0.76512(16) 0.31794(11) 0.0190(7) Uani 1 1 d . . .
H00G H 1.0047 0.7944 0.3501 0.023 Uiso 1 1 calc R . .
C00H C 0.7629(2) 0.67269(16) 0.12034(11) 0.0197(7) Uani 1 1 d . . .
C00I C 0.6127(2) 0.41308(17) 0.16423(11) 0.0214(7) Uani 1 1 d . . .
C00J C 1.0215(2) 0.59000(16) 0.39076(11) 0.0208(7) Uani 1 1 d . . .
C00K C 0.8259(2) 0.62636(16) 0.17100(10) 0.0171(6) Uani 1 1 d . . .
H00K H 0.7791 0.5870 0.1810 0.020 Uiso 1 1 calc R . .
C00L C 0.5212(2) 0.45795(16) 0.23590(11) 0.0181(6) Uani 1 1 d . . .
C00M C 0.4904(2) 0.40880(16) 0.33863(12) 0.0221(7) Uani 1 1 d . . .
H00M H 0.4793 0.3919 0.3735 0.026 Uiso 1 1 calc R . .
C00N C 1.0836(2) 0.72818(17) 0.46097(11) 0.0226(7) Uani 1 1 d . . .
H00N H 1.1332 0.6934 0.4538 0.027 Uiso 1 1 calc R . .
C00O C 0.9148(2) 0.58053(16) 0.15806(11) 0.0198(7) Uani 1 1 d . . .
C00P C 0.6782(2) 0.42776(17) 0.39072(11) 0.0207(7) Uani 1 1 d . . .
H00P H 0.7179 0.4778 0.3954 0.025 Uiso 1 1 calc R . .
C00Q C 0.9099(2) 0.77071(17) 0.44318(11) 0.0229(7) Uani 1 1 d . . .
H00Q H 0.8396 0.7654 0.4235 0.027 Uiso 1 1 calc R . .
C00R C 0.5859(2) 0.43764(16) 0.33900(11) 0.0196(7) Uani 1 1 d . . .
C00S C 0.8944(2) 0.53351(17) 0.10959(11) 0.0254(7) Uani 1 1 d . . .
H00S H 0.8273 0.5319 0.0847 0.031 Uiso 1 1 calc R . .
C00T C 0.4280(2) 0.42747(15) 0.23860(11) 0.0205(7) Uani 1 1 d . . .
H00T H 0.3744 0.4227 0.2045 0.025 Uiso 1 1 calc R . .
C00U C 0.7082(2) 0.29843(17) 0.34501(11) 0.0259(7) Uani 1 1 d . . .
H00U H 0.6363 0.2922 0.3307 0.031 Uiso 1 1 calc R . .
C00V C 0.4447(2) 0.48503(17) 0.13036(11) 0.0218(7) Uani 1 1 d . . .
C00W C 1.1141(2) 0.78790(17) 0.50055(12) 0.0274(7) Uani 1 1 d . . .
H00W H 1.1844 0.7939 0.5201 0.033 Uiso 1 1 calc R . .
C00X C 1.0904(2) 0.58440(18) 0.35825(12) 0.0266(7) Uani 1 1 d . . .
H00X H 1.0915 0.6243 0.3313 0.032 Uiso 1 1 calc R . .
C00Y C 0.9462(2) 0.65757(16) 0.38536(10) 0.0187(7) Uani 1 1 d . . .
H00Y H 0.8804 0.6352 0.3893 0.022 Uiso 1 1 calc R . .
C00Z C 0.8060(2) 0.71127(16) 0.08257(11) 0.0232(7) Uani 1 1 d . . .
H00Z H 0.8772 0.7065 0.0866 0.028 Uiso 1 1 calc R . .
C010 C 0.9410(2) 0.82963(17) 0.48278(11) 0.0240(7) Uani 1 1 d . . .
H010 H 0.8917 0.8645 0.4903 0.029 Uiso 1 1 calc R . .
C011 C 1.0428(2) 0.83840(17) 0.51157(11) 0.0261(7) Uani 1 1 d . . .
H011 H 1.0636 0.8790 0.5388 0.031 Uiso 1 1 calc R . .
C012 C 0.8518(2) 0.36985(18) 0.39985(12) 0.0259(7) Uani 1 1 d . . .
H012 H 0.8796 0.4129 0.4236 0.031 Uiso 1 1 calc R . .
C013 C 0.5424(2) 0.47523(16) 0.17853(11) 0.0204(7) Uani 1 1 d . . .
H013 H 0.5799 0.5262 0.1826 0.025 Uiso 1 1 calc R . .
C014 C 1.0141(2) 0.58168(17) 0.19286(12) 0.0240(7) Uani 1 1 d . . .
H014 H 1.0297 0.6132 0.2261 0.029 Uiso 1 1 calc R . .
C015 C 1.0082(2) 0.87133(16) 0.25580(12) 0.0243(7) Uani 1 1 d . . .
H01A H 1.0269 0.8705 0.2198 0.037 Uiso 1 1 calc R . .
H01B H 1.0695 0.8799 0.2873 0.037 Uiso 1 1 calc R . .
H01C H 0.9592 0.9138 0.2550 0.037 Uiso 1 1 calc R . .
C016 C 1.0697(3) 0.49091(17) 0.13216(13) 0.0304(8) Uani 1 1 d . . .
H016 H 1.1220 0.4606 0.1234 0.036 Uiso 1 1 calc R . .
C017 C 1.0910(2) 0.53798(17) 0.18036(12) 0.0290(8) Uani 1 1 d . . .
H017 H 1.1586 0.5402 0.2048 0.035 Uiso 1 1 calc R . .
C018 C 1.0239(2) 0.53152(18) 0.43099(12) 0.0306(8) Uani 1 1 d . . .
H018 H 0.9786 0.5343 0.4545 0.037 Uiso 1 1 calc R . .
C019 C 0.6717(2) 0.43118(18) 0.12745(12) 0.0286(8) Uani 1 1 d . . .
H019 H 0.6697 0.4826 0.1124 0.034 Uiso 1 1 calc R . .
C01A C 0.3099(2) 0.36815(18) 0.29060(12) 0.0295(8) Uani 1 1 d . . .
H01D H 0.3122 0.3114 0.2851 0.044 Uiso 1 1 calc R . .
H01E H 0.2553 0.3909 0.2600 0.044 Uiso 1 1 calc R . .
H01F H 0.2964 0.3790 0.3273 0.044 Uiso 1 1 calc R . .
C01B C 0.6158(2) 0.33729(18) 0.18458(12) 0.0289(8) Uani 1 1 d . . .
H01G H 0.5748 0.3236 0.2090 0.035 Uiso 1 1 calc R . .
C01C C 0.6587(2) 0.67927(17) 0.11281(12) 0.0286(8) Uani 1 1 d . . .
H01H H 0.6278 0.6527 0.1380 0.034 Uiso 1 1 calc R . .
C01D C 0.6516(2) 0.41219(19) 0.44690(11) 0.0266(7) Uani 1 1 d . . .
C01E C 0.7465(2) 0.75671(17) 0.03902(12) 0.0266(7) Uani 1 1 d . . .
H01I H 0.7773 0.7830 0.0136 0.032 Uiso 1 1 calc R . .
C01F C 0.9718(3) 0.48903(17) 0.09760(12) 0.0303(8) Uani 1 1 d . . .
H01J H 0.9564 0.4567 0.0648 0.036 Uiso 1 1 calc R . .
C01G C 0.7730(3) 0.24287(18) 0.33277(12) 0.0308(8) Uani 1 1 d . . .
H01K H 0.7456 0.1990 0.3098 0.037 Uiso 1 1 calc R . .
C01H C 0.6437(2) 0.3368(2) 0.46586(12) 0.0335(8) Uani 1 1 d . . .
H01L H 0.6543 0.2937 0.4436 0.040 Uiso 1 1 calc R . .
C01I C 0.2644(3) 0.5064(2) 0.04394(13) 0.0359(8) Uani 1 1 d . . .
H01M H 0.2032 0.5139 0.0145 0.043 Uiso 1 1 calc R . .
C01J C 0.9170(2) 0.31443(19) 0.38750(12) 0.0317(8) Uani 1 1 d . . .
H01N H 0.9889 0.3201 0.4021 0.038 Uiso 1 1 calc R . .
C01K C 0.3853(2) 0.55133(18) 0.12832(12) 0.0297(8) Uani 1 1 d . . .
H01O H 0.4065 0.5905 0.1567 0.036 Uiso 1 1 calc R . .
C01L C 0.7368(2) 0.2999(2) 0.13410(13) 0.0352(8) Uani 1 1 d . . .
H01P H 0.7798 0.2616 0.1242 0.042 Uiso 1 1 calc R . .
C01M C 0.6432(2) 0.76389(18) 0.03246(13) 0.0338(8) Uani 1 1 d . . .
H01Q H 0.6026 0.7959 0.0031 0.041 Uiso 1 1 calc R . .
C01N C 1.1575(2) 0.52212(19) 0.36411(13) 0.0346(8) Uani 1 1 d . . .
H01R H 1.2035 0.5192 0.3411 0.042 Uiso 1 1 calc R . .
C01O C 0.8772(3) 0.25108(19) 0.35387(13) 0.0346(8) Uani 1 1 d . . .
H01S H 0.9217 0.2130 0.3452 0.041 Uiso 1 1 calc R . .
C01P C 1.0913(3) 0.46986(19) 0.43700(13) 0.0350(8) Uani 1 1 d . . .
H01T H 1.0921 0.4307 0.4647 0.042 Uiso 1 1 calc R . .
C01Q C 0.6777(3) 0.28078(19) 0.17000(13) 0.0349(8) Uani 1 1 d . . .
H01U H 0.6793 0.2291 0.1847 0.042 Uiso 1 1 calc R . .
C01R C 0.4113(2) 0.42936(19) 0.08793(13) 0.0356(8) Uani 1 1 d . . .
H01V H 0.4500 0.3829 0.0883 0.043 Uiso 1 1 calc R . .
C01S C 0.2958(2) 0.56168(19) 0.08592(13) 0.0349(8) Uani 1 1 d . . .
H01W H 0.2557 0.6073 0.0857 0.042 Uiso 1 1 calc R . .
C01T C 0.7333(2) 0.3749(2) 0.11260(13) 0.0365(9) Uani 1 1 d . . .
H01X H 0.7732 0.3881 0.0875 0.044 Uiso 1 1 calc R . .
C01U C 1.1574(3) 0.4643(2) 0.40347(13) 0.0377(9) Uani 1 1 d . . .
H01Y H 1.2027 0.4210 0.4074 0.045 Uiso 1 1 calc R . .
C01V C 0.5987(3) 0.7239(2) 0.06913(13) 0.0393(9) Uani 1 1 d . . .
H01Z H 0.5270 0.7272 0.0642 0.047 Uiso 1 1 calc R . .
C01W C 0.6356(2) 0.4743(2) 0.47938(12) 0.0384(9) Uani 1 1 d . . .
H01 H 0.6408 0.5265 0.4671 0.046 Uiso 1 1 calc R . .
C01X C 0.3218(2) 0.4410(2) 0.04502(14) 0.0429(9) Uani 1 1 d . . .
H0AA H 0.3003 0.4027 0.0160 0.051 Uiso 1 1 calc R . .
C01Y C 0.6205(2) 0.3232(2) 0.51686(14) 0.0441(10) Uani 1 1 d . . .
H1AA H 0.6159 0.2710 0.5294 0.053 Uiso 1 1 calc R . .
C01Z C 0.6044(3) 0.3845(3) 0.54896(14) 0.0506(11) Uani 1 1 d . . .
H2AA H 0.5882 0.3752 0.5838 0.061 Uiso 1 1 calc R . .
C020 C 0.6116(3) 0.4598(3) 0.53079(14) 0.0512(11) Uani 1 1 d . . .
H020 H 0.6002 0.5025 0.5532 0.061 Uiso 1 1 calc R . .
B021 B 0.6431(3) 0.6504(3) 0.38555(16) 0.0330(10) Uani 1 1 d . . .
B022 B 0.5220(3) 0.6758(2) 0.24639(16) 0.0308(9) Uani 1 1 d . . .
H02D H 0.464(2) 0.6339(16) 0.2536(11) 0.030(8) Uiso 1 1 d . . .
H02A H 0.722(2) 0.6329(15) 0.4113(11) 0.029(8) Uiso 1 1 d . . .
H001 H 0.7141(19) 0.7119(14) 0.3021(10) 0.022(7) Uiso 1 1 d . . .
H02B H 0.623(2) 0.7115(18) 0.3906(11) 0.037(9) Uiso 1 1 d . . .
H02C H 0.585(2) 0.6088(18) 0.3862(12) 0.046(9) Uiso 1 1 d . . .
H02E H 0.541(2) 0.6683(17) 0.2044(13) 0.051(9) Uiso 1 1 d . . .
H02F H 0.508(2) 0.734(2) 0.2572(13) 0.058(10) Uiso 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P001 C00A 1.834(3) . ?
P001 B022 1.931(4) . ?
P001 B021 1.943(4) . ?
P001 H001 1.34(2) . ?
N002 C00A 1.358(3) . ?
N002 C004 1.376(3) . ?
N002 C005 1.456(3) . ?
N003 C00A 1.352(3) . ?
N003 C009 1.383(3) . ?
N003 C00C 1.462(3) . ?
C004 C009 1.341(4) . ?
C004 H004 0.9500 . ?
C005 C007 1.397(3) . ?
C005 C008 1.397(3) . ?
C006 C00D 1.381(4) . ?
C006 C00G 1.390(3) . ?
C006 C015 1.500(4) . ?
C007 C00D 1.389(4) . ?
C007 C00K 1.526(4) . ?
C008 C00G 1.386(4) . ?
C008 C00Y 1.527(3) . ?
C009 H009 0.9500 . ?
C00B C00N 1.384(4) . ?
C00B C00Q 1.397(4) . ?
C00B C00Y 1.527(4) . ?
C00C C00R 1.403(4) . ?
C00C C00L 1.406(4) . ?
C00D H00D 0.9500 . ?
C00E C00M 1.381(4) . ?
C00E C00T 1.394(4) . ?
C00E C01A 1.503(4) . ?
C00F C012 1.382(4) . ?
C00F C00U 1.394(4) . ?
C00F C00P 1.524(4) . ?
C00G H00G 0.9500 . ?
C00H C01C 1.382(4) . ?
C00H C00Z 1.386(4) . ?
C00H C00K 1.522(4) . ?
C00I C01B 1.383(4) . ?
C00I C019 1.392(4) . ?
C00I C013 1.530(4) . ?
C00J C00X 1.385(4) . ?
C00J C018 1.396(4) . ?
C00J C00Y 1.524(4) . ?
C00K C00O 1.542(4) . ?
C00K H00K 1.0000 . ?
C00L C00T 1.386(4) . ?
C00L C013 1.535(4) . ?
C00M C00R 1.386(4) . ?
C00M H00M 0.9500 . ?
C00N C00W 1.389(4) . ?
C00N H00N 0.9500 . ?
C00O C014 1.386(4) . ?
C00O C00S 1.395(4) . ?
C00P C00R 1.530(4) . ?
C00P C01D 1.535(4) . ?
C00P H00P 1.0000 . ?
C00Q C010 1.380(4) . ?
C00Q H00Q 0.9500 . ?
C00S C01F 1.391(4) . ?
C00S H00S 0.9500 . ?
C00T H00T 0.9500 . ?
C00U C01G 1.381(4) . ?
C00U H00U 0.9500 . ?
C00V C01K 1.384(4) . ?
C00V C01R 1.389(4) . ?
C00V C013 1.526(4) . ?
C00W C011 1.377(4) . ?
C00W H00W 0.9500 . ?
C00X C01N 1.383(4) . ?
C00X H00X 0.9500 . ?
C00Y H00Y 1.0000 . ?
C00Z C01E 1.386(4) . ?
C00Z H00Z 0.9500 . ?
C010 C011 1.380(4) . ?
C010 H010 0.9500 . ?
C011 H011 0.9500 . ?
C012 C01J 1.384(4) . ?
C012 H012 0.9500 . ?
C013 H013 1.0000 . ?
C014 C017 1.384(4) . ?
C014 H014 0.9500 . ?
C015 H01A 0.9800 . ?
C015 H01B 0.9800 . ?
C015 H01C 0.9800 . ?
C016 C01F 1.369(4) . ?
C016 C017 1.390(4) . ?
C016 H016 0.9500 . ?
C017 H017 0.9500 . ?
C018 C01P 1.377(4) . ?
C018 H018 0.9500 . ?
C019 C01T 1.385(4) . ?
C019 H019 0.9500 . ?
C01A H01D 0.9800 . ?
C01A H01E 0.9800 . ?
C01A H01F 0.9800 . ?
C01B C01Q 1.388(4) . ?
C01B H01G 0.9500 . ?
C01C C01V 1.384(4) . ?
C01C H01H 0.9500 . ?
C01D C01W 1.376(4) . ?
C01D C01H 1.382(4) . ?
C01E C01M 1.374(4) . ?
C01E H01I 0.9500 . ?
C01F H01J 0.9500 . ?
C01G C01O 1.377(4) . ?
C01G H01K 0.9500 . ?
C01H C01Y 1.385(4) . ?
C01H H01L 0.9500 . ?
C01I C01X 1.358(4) . ?
C01I C01S 1.374(4) . ?
C01I H01M 0.9500 . ?
C01J C01O 1.378(4) . ?
C01J H01N 0.9500 . ?
C01K C01S 1.378(4) . ?
C01K H01O 0.9500 . ?
C01L C01T 1.380(4) . ?
C01L C01Q 1.381(4) . ?
C01L H01P 0.9500 . ?
C01M C01V 1.389(4) . ?
C01M H01Q 0.9500 . ?
C01N C01U 1.379(4) . ?
C01N H01R 0.9500 . ?
C01O H01S 0.9500 . ?
C01P C01U 1.374(4) . ?
C01P H01T 0.9500 . ?
C01Q H01U 0.9500 . ?
C01R C01X 1.389(4) . ?
C01R H01V 0.9500 . ?
C01S H01W 0.9500 . ?
C01T H01X 0.9500 . ?
C01U H01Y 0.9500 . ?
C01V H01Z 0.9500 . ?
C01W C020 1.403(4) . ?
C01W H01 0.9500 . ?
C01X H0AA 0.9500 . ?
C01Y C01Z 1.362(5) . ?
C01Y H1AA 0.9500 . ?
C01Z C020 1.373(5) . ?
C01Z H2AA 0.9500 . ?
C020 H020 0.9500 . ?
B021 H02A 1.12(3) . ?
B021 H02B 1.10(3) . ?
B021 H02C 1.06(3) . ?
B022 H02D 1.11(3) . ?
B022 H02E 1.13(3) . ?
B022 H02F 1.06(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C00A P001 B022 112.23(14) . . ?
C00A P001 B021 108.99(16) . . ?
B022 P001 B021 121.60(18) . . ?
C00A P001 H001 93.7(10) . . ?
B022 P001 H001 107.9(10) . . ?
B021 P001 H001 108.8(10) . . ?
C00A N002 C004 109.7(2) . . ?
C00A N002 C005 125.8(2) . . ?
C004 N002 C005 123.8(2) . . ?
C00A N003 C009 109.4(2) . . ?
C00A N003 C00C 125.5(2) . . ?
C009 N003 C00C 125.0(2) . . ?
C009 C004 N002 107.3(2) . . ?
C009 C004 H004 126.4 . . ?
N002 C004 H004 126.4 . . ?
C007 C005 C008 122.4(2) . . ?
C007 C005 N002 117.9(2) . . ?
C008 C005 N002 119.7(2) . . ?
C00D C006 C00G 118.5(3) . . ?
C00D C006 C015 120.3(2) . . ?
C00G C006 C015 121.1(2) . . ?
C00D C007 C005 117.3(2) . . ?
C00D C007 C00K 119.7(2) . . ?
C005 C007 C00K 122.6(2) . . ?
C00G C008 C005 117.4(2) . . ?
C00G C008 C00Y 121.2(2) . . ?
C005 C008 C00Y 121.0(2) . . ?
C004 C009 N003 107.5(2) . . ?
C004 C009 H009 126.2 . . ?
N003 C009 H009 126.2 . . ?
N003 C00A N002 106.1(2) . . ?
N003 C00A P001 128.1(2) . . ?
N002 C00A P001 125.7(2) . . ?
C00N C00B C00Q 118.8(3) . . ?
C00N C00B C00Y 122.0(3) . . ?
C00Q C00B C00Y 119.0(3) . . ?
C00R C00C C00L 122.1(2) . . ?
C00R C00C N003 119.2(2) . . ?
C00L C00C N003 118.5(2) . . ?
C006 C00D C007 122.2(2) . . ?
C006 C00D H00D 118.9 . . ?
C007 C00D H00D 118.9 . . ?
C00M C00E C00T 118.3(3) . . ?
C00M C00E C01A 121.2(3) . . ?
C00T C00E C01A 120.4(3) . . ?
C012 C00F C00U 118.2(3) . . ?
C012 C00F C00P 119.5(3) . . ?
C00U C00F C00P 122.3(3) . . ?
C008 C00G C006 122.0(3) . . ?
C008 C00G H00G 119.0 . . ?
C006 C00G H00G 119.0 . . ?
C01C C00H C00Z 118.3(3) . . ?
C01C C00H C00K 118.7(2) . . ?
C00Z C00H C00K 122.9(3) . . ?
C01B C00I C019 118.2(3) . . ?
C01B C00I C013 121.8(3) . . ?
C019 C00I C013 119.9(3) . . ?
C00X C00J C018 117.7(3) . . ?
C00X C00J C00Y 123.0(3) . . ?
C018 C00J C00Y 119.3(3) . . ?
C00H C00K C007 111.7(2) . . ?
C00H C00K C00O 113.3(2) . . ?
C007 C00K C00O 110.3(2) . . ?
C00H C00K H00K 107.1 . . ?
C007 C00K H00K 107.1 . . ?
C00O C00K H00K 107.1 . . ?
C00T C00L C00C 117.4(2) . . ?
C00T C00L C013 121.0(2) . . ?
C00C C00L C013 121.3(2) . . ?
C00E C00M C00R 122.8(3) . . ?
C00E C00M H00M 118.6 . . ?
C00R C00M H00M 118.6 . . ?
C00B C00N C00W 120.6(3) . . ?
C00B C00N H00N 119.7 . . ?
C00W C00N H00N 119.7 . . ?
C014 C00O C00S 117.8(3) . . ?
C014 C00O C00K 123.6(2) . . ?
C00S C00O C00K 118.6(3) . . ?
C00F C00P C00R 108.8(2) . . ?
C00F C00P C01D 111.2(2) . . ?
C00R C00P C01D 114.8(2) . . ?
C00F C00P H00P 107.2 . . ?
C00R C00P H00P 107.2 . . ?
C01D C00P H00P 107.2 . . ?
C010 C00Q C00B 120.1(3) . . ?
C010 C00Q H00Q 119.9 . . ?
C00B C00Q H00Q 119.9 . . ?
C00M C00R C00C 117.0(3) . . ?
C00M C00R C00P 121.5(2) . . ?
C00C C00R C00P 120.8(2) . . ?
C01F C00S C00O 120.4(3) . . ?
C01F C00S H00S 119.8 . . ?
C00O C00S H00S 119.8 . . ?
C00L C00T C00E 122.0(3) . . ?
C00L C00T H00T 119.0 . . ?
C00E C00T H00T 119.0 . . ?
C01G C00U C00F 120.7(3) . . ?
C01G C00U H00U 119.6 . . ?
C00F C00U H00U 119.6 . . ?
C01K C00V C01R 117.6(3) . . ?
C01K C00V C013 119.6(2) . . ?
C01R C00V C013 122.8(3) . . ?
C011 C00W C00N 120.2(3) . . ?
C011 C00W H00W 119.9 . . ?
C00N C00W H00W 119.9 . . ?
C01N C00X C00J 121.5(3) . . ?
C01N C00X H00X 119.2 . . ?
C00J C00X H00X 119.2 . . ?
C00J C00Y C00B 112.7(2) . . ?
C00J C00Y C008 110.3(2) . . ?
C00B C00Y C008 111.3(2) . . ?
C00J C00Y H00Y 107.4 . . ?
C00B C00Y H00Y 107.4 . . ?
C008 C00Y H00Y 107.4 . . ?
C01E C00Z C00H 120.9(3) . . ?
C01E C00Z H00Z 119.5 . . ?
C00H C00Z H00Z 119.5 . . ?
C00Q C010 C011 120.7(3) . . ?
C00Q C010 H010 119.6 . . ?
C011 C010 H010 119.6 . . ?
C00W C011 C010 119.6(3) . . ?
C00W C011 H011 120.2 . . ?
C010 C011 H011 120.2 . . ?
C00F C012 C01J 121.2(3) . . ?
C00F C012 H012 119.4 . . ?
C01J C012 H012 119.4 . . ?
C00V C013 C00I 111.4(2) . . ?
C00V C013 C00L 112.7(2) . . ?
C00I C013 C00L 111.0(2) . . ?
C00V C013 H013 107.1 . . ?
C00I C013 H013 107.1 . . ?
C00L C013 H013 107.1 . . ?
C017 C014 C00O 121.6(3) . . ?
C017 C014 H014 119.2 . . ?
C00O C014 H014 119.2 . . ?
C006 C015 H01A 109.5 . . ?
C006 C015 H01B 109.5 . . ?
H01A C015 H01B 109.5 . . ?
C006 C015 H01C 109.5 . . ?
H01A C015 H01C 109.5 . . ?
H01B C015 H01C 109.5 . . ?
C01F C016 C017 118.8(3) . . ?
C01F C016 H016 120.6 . . ?
C017 C016 H016 120.6 . . ?
C014 C017 C016 120.1(3) . . ?
C014 C017 H017 119.9 . . ?
C016 C017 H017 119.9 . . ?
C01P C018 C00J 120.7(3) . . ?
C01P C018 H018 119.7 . . ?
C00J C018 H018 119.7 . . ?
C01T C019 C00I 120.7(3) . . ?
C01T C019 H019 119.7 . . ?
C00I C019 H019 119.7 . . ?
C00E C01A H01D 109.5 . . ?
C00E C01A H01E 109.5 . . ?
H01D C01A H01E 109.5 . . ?
C00E C01A H01F 109.5 . . ?
H01D C01A H01F 109.5 . . ?
H01E C01A H01F 109.5 . . ?
C00I C01B C01Q 121.3(3) . . ?
C00I C01B H01G 119.3 . . ?
C01Q C01B H01G 119.3 . . ?
C00H C01C C01V 121.1(3) . . ?
C00H C01C H01H 119.5 . . ?
C01V C01C H01H 119.5 . . ?
C01W C01D C01H 119.0(3) . . ?
C01W C01D C00P 119.7(3) . . ?
C01H C01D C00P 121.3(3) . . ?
C01M C01E C00Z 120.2(3) . . ?
C01M C01E H01I 119.9 . . ?
C00Z C01E H01I 119.9 . . ?
C016 C01F C00S 121.3(3) . . ?
C016 C01F H01J 119.3 . . ?
C00S C01F H01J 119.3 . . ?
C01O C01G C00U 120.0(3) . . ?
C01O C01G H01K 120.0 . . ?
C00U C01G H01K 120.0 . . ?
C01D C01H C01Y 121.1(3) . . ?
C01D C01H H01L 119.5 . . ?
C01Y C01H H01L 119.5 . . ?
C01X C01I C01S 119.3(3) . . ?
C01X C01I H01M 120.3 . . ?
C01S C01I H01M 120.3 . . ?
C01O C01J C012 119.7(3) . . ?
C01O C01J H01N 120.1 . . ?
C012 C01J H01N 120.1 . . ?
C01S C01K C00V 121.3(3) . . ?
C01S C01K H01O 119.4 . . ?
C00V C01K H01O 119.4 . . ?
C01T C01L C01Q 119.7(3) . . ?
C01T C01L H01P 120.2 . . ?
C01Q C01L H01P 120.2 . . ?
C01E C01M C01V 119.4(3) . . ?
C01E C01M H01Q 120.3 . . ?
C01V C01M H01Q 120.3 . . ?
C01U C01N C00X 119.9(3) . . ?
C01U C01N H01R 120.1 . . ?
C00X C01N H01R 120.1 . . ?
C01G C01O C01J 120.1(3) . . ?
C01G C01O H01S 119.9 . . ?
C01J C01O H01S 119.9 . . ?
C01U C01P C018 120.9(3) . . ?
C01U C01P H01T 119.6 . . ?
C018 C01P H01T 119.6 . . ?
C01L C01Q C01B 119.7(3) . . ?
C01L C01Q H01U 120.1 . . ?
C01B C01Q H01U 120.1 . . ?
C01X C01R C00V 120.6(3) . . ?
C01X C01R H01V 119.7 . . ?
C00V C01R H01V 119.7 . . ?
C01I C01S C01K 120.4(3) . . ?
C01I C01S H01W 119.8 . . ?
C01K C01S H01W 119.8 . . ?
C01L C01T C019 120.3(3) . . ?
C01L C01T H01X 119.8 . . ?
C019 C01T H01X 119.8 . . ?
C01P C01U C01N 119.4(3) . . ?
C01P C01U H01Y 120.3 . . ?
C01N C01U H01Y 120.3 . . ?
C01C C01V C01M 120.0(3) . . ?
C01C C01V H01Z 120.0 . . ?
C01M C01V H01Z 120.0 . . ?
C01D C01W C020 119.5(3) . . ?
C01D C01W H01 120.2 . . ?
C020 C01W H01 120.2 . . ?
C01I C01X C01R 120.9(3) . . ?
C01I C01X H0AA 119.6 . . ?
C01R C01X H0AA 119.6 . . ?
C01Z C01Y C01H 120.0(4) . . ?
C01Z C01Y H1AA 120.0 . . ?
C01H C01Y H1AA 120.0 . . ?
C01Y C01Z C020 119.8(3) . . ?
C01Y C01Z H2AA 120.1 . . ?
C020 C01Z H2AA 120.1 . . ?
C01Z C020 C01W 120.6(4) . . ?
C01Z C020 H020 119.7 . . ?
C01W C020 H020 119.7 . . ?
P001 B021 H02A 107.9(13) . . ?
P001 B021 H02B 97.2(14) . . ?
H02A B021 H02B 115(2) . . ?
P001 B021 H02C 105.5(16) . . ?
H02A B021 H02C 114(2) . . ?
H02B B021 H02C 115(2) . . ?
P001 B022 H02D 106.3(14) . . ?
P001 B022 H02E 108.1(15) . . ?
H02D B022 H02E 115(2) . . ?
P001 B022 H02F 97.7(18) . . ?
H02D B022 H02F 113(2) . . ?
H02E B022 H02F 116(2) . . ?

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
C00A N002 C004 C009 0.6(3) . . . . ?
C005 N002 C004 C009 -170.3(2) . . . . ?
C00A N002 C005 C007 -94.8(3) . . . . ?
C004 N002 C005 C007 74.7(3) . . . . ?
C00A N002 C005 C008 86.8(3) . . . . ?
C004 N002 C005 C008 -103.8(3) . . . . ?
C008 C005 C007 C00D -5.6(4) . . . . ?
N002 C005 C007 C00D 175.9(2) . . . . ?
C008 C005 C007 C00K 166.8(2) . . . . ?
N002 C005 C007 C00K -11.6(4) . . . . ?
C007 C005 C008 C00G 5.4(4) . . . . ?
N002 C005 C008 C00G -176.2(2) . . . . ?
C007 C005 C008 C00Y -167.2(2) . . . . ?
N002 C005 C008 C00Y 11.2(4) . . . . ?
N002 C004 C009 N003 -0.6(3) . . . . ?
C00A N003 C009 C004 0.4(3) . . . . ?
C00C N003 C009 C004 177.9(2) . . . . ?
C009 N003 C00A N002 -0.1(3) . . . . ?
C00C N003 C00A N002 -177.6(2) . . . . ?
C009 N003 C00A P001 -176.00(19) . . . . ?
C00C N003 C00A P001 6.5(4) . . . . ?
C004 N002 C00A N003 -0.3(3) . . . . ?
C005 N002 C00A N003 170.4(2) . . . . ?
C004 N002 C00A P001 175.73(18) . . . . ?
C005 N002 C00A P001 -13.6(4) . . . . ?
B022 P001 C00A N003 -67.2(3) . . . . ?
B021 P001 C00A N003 70.5(3) . . . . ?
B022 P001 C00A N002 117.7(2) . . . . ?
B021 P001 C00A N002 -104.6(3) . . . . ?
C00A N003 C00C C00R -94.9(3) . . . . ?
C009 N003 C00C C00R 88.0(3) . . . . ?
C00A N003 C00C C00L 89.7(3) . . . . ?
C009 N003 C00C C00L -87.4(3) . . . . ?
C00G C006 C00D C007 2.2(4) . . . . ?
C015 C006 C00D C007 179.8(3) . . . . ?
C005 C007 C00D C006 1.7(4) . . . . ?
C00K C007 C00D C006 -171.0(2) . . . . ?
C005 C008 C00G C006 -1.2(4) . . . . ?
C00Y C008 C00G C006 171.4(2) . . . . ?
C00D C006 C00G C008 -2.5(4) . . . . ?
C015 C006 C00G C008 179.9(3) . . . . ?
C01C C00H C00K C007 -90.3(3) . . . . ?
C00Z C00H C00K C007 87.1(3) . . . . ?
C01C C00H C00K C00O 144.4(3) . . . . ?
C00Z C00H C00K C00O -38.2(4) . . . . ?
C00D C007 C00K C00H -46.6(3) . . . . ?
C005 C007 C00K C00H 141.1(3) . . . . ?
C00D C007 C00K C00O 80.3(3) . . . . ?
C005 C007 C00K C00O -91.9(3) . . . . ?
C00R C00C C00L C00T 5.8(4) . . . . ?
N003 C00C C00L C00T -178.9(2) . . . . ?
C00R C00C C00L C013 -168.7(2) . . . . ?
N003 C00C C00L C013 6.6(4) . . . . ?
C00T C00E C00M C00R 1.0(4) . . . . ?
C01A C00E C00M C00R 176.8(3) . . . . ?
C00Q C00B C00N C00W 0.0(4) . . . . ?
C00Y C00B C00N C00W 175.8(2) . . . . ?
C00H C00K C00O C014 132.0(3) . . . . ?
C007 C00K C00O C014 6.0(4) . . . . ?
C00H C00K C00O C00S -49.8(3) . . . . ?
C007 C00K C00O C00S -175.8(2) . . . . ?
C012 C00F C00P C00R 145.4(2) . . . . ?
C00U C00F C00P C00R -34.2(3) . . . . ?
C012 C00F C00P C01D -87.2(3) . . . . ?
C00U C00F C00P C01D 93.3(3) . . . . ?
C00N C00B C00Q C010 -0.3(4) . . . . ?
C00Y C00B C00Q C010 -176.2(2) . . . . ?
C00E C00M C00R C00C 3.2(4) . . . . ?
C00E C00M C00R C00P -167.6(3) . . . . ?
C00L C00C C00R C00M -6.6(4) . . . . ?
N003 C00C C00R C00M 178.1(2) . . . . ?
C00L C00C C00R C00P 164.2(3) . . . . ?
N003 C00C C00R C00P -11.1(4) . . . . ?
C00F C00P C00R C00M 104.3(3) . . . . ?
C01D C00P C00R C00M -21.1(4) . . . . ?
C00F C00P C00R C00C -66.1(3) . . . . ?
C01D C00P C00R C00C 168.5(3) . . . . ?
C014 C00O C00S C01F 0.7(4) . . . . ?
C00K C00O C00S C01F -177.6(2) . . . . ?
C00C C00L C00T C00E -1.4(4) . . . . ?
C013 C00L C00T C00E 173.1(2) . . . . ?
C00M C00E C00T C00L -1.9(4) . . . . ?
C01A C00E C00T C00L -177.7(3) . . . . ?
C012 C00F C00U C01G -2.0(4) . . . . ?
C00P C00F C00U C01G 177.6(2) . . . . ?
C00B C00N C00W C011 0.4(4) . . . . ?
C018 C00J C00X C01N 1.7(4) . . . . ?
C00Y C00J C00X C01N -179.8(3) . . . . ?
C00X C00J C00Y C00B -100.4(3) . . . . ?
C018 C00J C00Y C00B 78.1(3) . . . . ?
C00X C00J C00Y C008 24.7(4) . . . . ?
C018 C00J C00Y C008 -156.8(3) . . . . ?
C00N C00B C00Y C00J 23.2(4) . . . . ?
C00Q C00B C00Y C00J -161.0(2) . . . . ?
C00N C00B C00Y C008 -101.3(3) . . . . ?
C00Q C00B C00Y C008 74.5(3) . . . . ?
C00G C008 C00Y C00J -103.6(3) . . . . ?
C005 C008 C00Y C00J 68.7(3) . . . . ?
C00G C008 C00Y C00B 22.3(3) . . . . ?
C005 C008 C00Y C00B -165.4(2) . . . . ?
C01C C00H C00Z C01E 1.4(4) . . . . ?
C00K C00H C00Z C01E -176.0(2) . . . . ?
C00B C00Q C010 C011 0.2(4) . . . . ?
C00N C00W C011 C010 -0.4(4) . . . . ?
C00Q C010 C011 C00W 0.1(4) . . . . ?
C00U C00F C012 C01J 2.2(4) . . . . ?
C00P C00F C012 C01J -177.4(3) . . . . ?
C01K C00V C013 C00I -162.8(3) . . . . ?
C01R C00V C013 C00I 17.9(4) . . . . ?
C01K C00V C013 C00L 71.6(3) . . . . ?
C01R C00V C013 C00L -107.8(3) . . . . ?
C01B C00I C013 C00V -99.0(3) . . . . ?
C019 C00I C013 C00V 77.7(3) . . . . ?
C01B C00I C013 C00L 27.6(4) . . . . ?
C019 C00I C013 C00L -155.7(3) . . . . ?
C00T C00L C013 C00V 21.4(4) . . . . ?
C00C C00L C013 C00V -164.3(2) . . . . ?
C00T C00L C013 C00I -104.4(3) . . . . ?
C00C C00L C013 C00I 69.9(3) . . . . ?
C00S C00O C014 C017 0.1(4) . . . . ?
C00K C00O C014 C017 178.3(3) . . . . ?
C00O C014 C017 C016 -0.5(4) . . . . ?
C01F C016 C017 C014 0.2(4) . . . . ?
C00X C00J C018 C01P -1.3(4) . . . . ?
C00Y C00J C018 C01P -179.8(3) . . . . ?
C01B C00I C019 C01T -1.2(4) . . . . ?
C013 C00I C019 C01T -177.9(3) . . . . ?
C019 C00I C01B C01Q 1.4(4) . . . . ?
C013 C00I C01B C01Q 178.1(3) . . . . ?
C00Z C00H C01C C01V -0.8(4) . . . . ?
C00K C00H C01C C01V 176.8(3) . . . . ?
C00F C00P C01D C01W 148.6(3) . . . . ?
C00R C00P C01D C01W -87.2(3) . . . . ?
C00F C00P C01D C01H -31.1(4) . . . . ?
C00R C00P C01D C01H 93.0(3) . . . . ?
C00H C00Z C01E C01M -0.3(4) . . . . ?
C017 C016 C01F C00S 0.5(4) . . . . ?
C00O C00S C01F C016 -1.0(4) . . . . ?
C00F C00U C01G C01O 0.7(4) . . . . ?
C01W C01D C01H C01Y -0.3(4) . . . . ?
C00P C01D C01H C01Y 179.4(3) . . . . ?
C00F C012 C01J C01O -1.2(4) . . . . ?
C01R C00V C01K C01S 0.3(4) . . . . ?
C013 C00V C01K C01S -179.1(3) . . . . ?
C00Z C01E C01M C01V -1.3(5) . . . . ?
C00J C00X C01N C01U -0.7(5) . . . . ?
C00U C01G C01O C01J 0.4(4) . . . . ?
C012 C01J C01O C01G -0.2(4) . . . . ?
C00J C018 C01P C01U -0.2(5) . . . . ?
C01T C01L C01Q C01B -0.6(5) . . . . ?
C00I C01B C01Q C01L -0.6(5) . . . . ?
C01K C00V C01R C01X 0.6(5) . . . . ?
C013 C00V C01R C01X 179.9(3) . . . . ?
C01X C01I C01S C01K 0.8(5) . . . . ?
C00V C01K C01S C01I -1.0(5) . . . . ?
C01Q C01L C01T C019 0.8(5) . . . . ?
C00I C019 C01T C01L 0.1(5) . . . . ?
C018 C01P C01U C01N 1.3(5) . . . . ?
C00X C01N C01U C01P -0.8(5) . . . . ?
C00H C01C C01V C01M -0.9(5) . . . . ?
C01E C01M C01V C01C 1.9(5) . . . . ?
C01H C01D C01W C020 -0.1(5) . . . . ?
C00P C01D C01W C020 -179.8(3) . . . . ?
C01S C01I C01X C01R 0.1(5) . . . . ?
C00V C01R C01X C01I -0.8(5) . . . . ?
C01D C01H C01Y C01Z 0.5(5) . . . . ?
C01H C01Y C01Z C020 -0.3(5) . . . . ?
C01Y C01Z C020 C01W -0.1(5) . . . . ?
C01D C01W C020 C01Z 0.3(5) . . . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.298
_refine_diff_density_min         -0.330
_refine_diff_density_rms         0.052
