# Electronic Supplementary Material (ESI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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. 
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data_160605_pfw_196_g6_a
_database_code_depnum_ccdc_archive 'CCDC 1506986'
_audit_update_record             
;
2016-09-27 deposited with the CCDC.
2017-01-19 downloaded from the CCDC.
;
_audit_creation_date             2016-06-06
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.03.20 svn.r2914 for OlexSys, GUI svn.r4816)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         
'2(C50 H55 O16), 2(C14 H12 N2), 4(F6 P), 10(C2 H3 N), H2 O'
_chemical_formula_sum            'C148 H166 F24 N14 O33 P4'
_chemical_formula_weight         3248.83
_chemical_melting_point          ?
_chemical_oxdiff_formula         'c10 h10 n2 o8 p1 f6'
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'
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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y+1/2, -z+1/2'
3 '-x, -y, -z'
4 'x, -y-1/2, z-1/2'

_cell_length_a                   26.2806(15)
_cell_length_b                   10.5229(5)
_cell_length_c                   28.8376(16)
_cell_angle_alpha                90.00
_cell_angle_beta                 104.925(5)
_cell_angle_gamma                90.00
_cell_volume                     7705.9(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5744
_cell_measurement_temperature    170
_cell_measurement_theta_max      29.5063
_cell_measurement_theta_min      3.1031
_exptl_absorpt_coefficient_mu    0.156
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.93480
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.400
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             3384
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.23
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0444
_diffrn_reflns_av_unetI/netI     0.0579
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            29849
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         3.11
_diffrn_ambient_temperature      170
_diffrn_detector_area_resol_mean 10.3592
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0015625000
_diffrn_orient_matrix_UB_12      0.0467954000
_diffrn_orient_matrix_UB_13      0.0180525000
_diffrn_orient_matrix_UB_21      0.0256393000
_diffrn_orient_matrix_UB_22      -0.0213987000
_diffrn_orient_matrix_UB_23      0.0118371000
_diffrn_orient_matrix_UB_31      0.0109507000
_diffrn_orient_matrix_UB_32      0.0435322000
_diffrn_orient_matrix_UB_33      -0.0135165000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                9205
_reflns_number_total             14066
_reflns_odcompleteness_completeness 99.60
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_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    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.755
_refine_diff_density_min         -1.134
_refine_diff_density_rms         0.070
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1019
_refine_ls_number_reflns         14066
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.1202
_refine_ls_R_factor_gt           0.0799
_refine_ls_restrained_S_all      1.036
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1119P)²+9.8601P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2039
_refine_ls_wR_factor_ref         0.2361
_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. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Uiso/Uaniso restraints and constraints
C73 \\sim C72 \\sim C71 \\sim N6 \\sim C70 \\sim C68 \\sim N7 \\sim C73: within
1.7A with sigma of 0.01 and sigma for terminal atoms of 0.02
3. Others
 Fixed Sof: O17(0.5) H17A(0.5) H17B(0.5)
4.a Free rotating group:
 O17(H17A,H17B)
4.b Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C8(H8A,H8B), C9(H9A,H9B), C10(H10A,H10B), C12(H12A,H12B),
 C13(H13A,H13B), C14(H14A,H14B), C21(H21A,H21B), C22(H22A,H22B), C23(H23A,H23B),
  C24(H24A,H24B), C25(H25A,H25B), C26(H26A,H26B), C27(H27A,H27B), C28(H28A,
 H28B), C29(H29A,H29B), C40(H40A,H40B), C63(H63A,H63B), C64(H64A,H64B)
4.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C6(H6), C11(H11), C16(H16), C18(H18), C20(H20), C31(H31),
 C32(H32), C35(H35), C37(H37), C42(H42), C43(H43), C46(H46), C48(H48), C51(H51),
  C52(H52), C53(H53), C58(H58), C59(H59), C60(H60), C61(H61), C62(H62)
4.d Idealised Me refined as rotating group:
 C39(H39A,H39B,H39C), C50(H50A,H50B,H50C), C68(H68A,H68B,H68C), C70(H70A,H70B,
 H70C), C72(H72A,H72B,H72C), C66(H66A,H66B,H66C), C74(H74A,H74B,H74C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
O1 O 0.35124(9) 1.0858(2) 0.03963(8) 0.0344(6) Uani 1 d . . .
O2 O 0.43805(10) 0.9996(2) 0.10834(9) 0.0384(6) Uani 1 d . . .
O3 O 0.48715(11) 0.7967(3) 0.16507(10) 0.0429(7) Uani 1 d . . .
O4 O 0.47489(10) 0.5705(3) 0.11391(10) 0.0432(7) Uani 1 d . . .
O5 O 0.40034(10) 0.4289(2) 0.04934(9) 0.0359(6) Uani 1 d . . .
O6 O 0.21904(9) 0.3665(2) 0.00378(8) 0.0328(6) Uani 1 d . . .
O7 O 0.11949(10) 0.4179(2) 0.02000(9) 0.0357(6) Uani 1 d . . .
O8 O 0.05938(11) 0.6207(2) 0.04137(10) 0.0438(7) Uani 1 d . . .
O9 O 0.08926(10) 0.8642(2) 0.01627(11) 0.0418(7) Uani 1 d . . .
O10 O 0.17191(10) 1.0072(2) -0.00486(9) 0.0355(6) Uani 1 d . . .
O11 O 0.23060(11) 1.1499(3) -0.15523(9) 0.0420(7) Uani 1 d . . .
O12 O 0.25864(10) 1.0489(2) -0.30743(8) 0.0365(6) Uani 1 d . . .
O13 O 0.27260(12) 0.9924(3) -0.37649(10) 0.0502(8) Uani 1 d . . .
O14 O 0.34179(11) 0.3050(2) -0.13390(8) 0.0355(6) Uani 1 d . . .
O15 O 0.31062(10) 0.4516(2) -0.29445(8) 0.0337(6) Uani 1 d . . .
O16 O 0.29034(12) 0.5221(3) -0.36867(9) 0.0488(7) Uani 1 d . . .
C1 C 0.21616(14) 1.0261(3) -0.02127(13) 0.0281(8) Uani 1 d . . .
C2 C 0.21628(15) 1.0235(3) -0.06935(12) 0.0314(8) Uani 1 d . . .
H2 H 0.1848 1.0079 -0.0936 0.038 Uiso 1 calc . . R
C3 C 0.26333(15) 1.0440(3) -0.08119(12) 0.0312(8) Uani 1 d . . .
C4 C 0.30973(15) 1.0647(3) -0.04658(12) 0.0308(8) Uani 1 d . . .
H4 H 0.3418 1.0777 -0.0554 0.037 Uiso 1 calc . . R
C5 C 0.30872(14) 1.0660(3) 0.00176(12) 0.0269(7) Uani 1 d . . .
C6 C 0.26194(14) 1.0471(3) 0.01430(12) 0.0272(7) Uani 1 d . . .
H6 H 0.2612 1.0484 0.0471 0.033 Uiso 1 calc . . R
C7 C 0.40260(14) 1.0927(4) 0.03194(13) 0.0335(8) Uani 1 d . . .
H7A H 0.4051 1.1660 0.0111 0.040 Uiso 1 calc . . R
H7B H 0.4105 1.0141 0.0163 0.040 Uiso 1 calc . . R
C8 C 0.44048(15) 1.1081(4) 0.08022(14) 0.0368(9) Uani 1 d . . .
H8A H 0.4767 1.1187 0.0765 0.044 Uiso 1 calc . . R
H8B H 0.4313 1.1848 0.0962 0.044 Uiso 1 calc . . R
C9 C 0.46754(17) 1.0141(4) 0.15680(14) 0.0433(10) Uani 1 d . . .
H9A H 0.4543 1.0879 0.1715 0.052 Uiso 1 calc . . R
H9B H 0.5051 1.0290 0.1582 0.052 Uiso 1 calc . . R
C10 C 0.46194(18) 0.8953(4) 0.18366(15) 0.0468(10) Uani 1 d . . .
H10A H 0.4785 0.9067 0.2183 0.056 Uiso 1 calc . . R
H10B H 0.4243 0.8749 0.1794 0.056 Uiso 1 calc . . R
C11 C 0.48580(19) 0.6778(4) 0.18752(15) 0.0480(11) Uani 1 d . . .
H11 H 0.4727 0.6626 0.2148 0.058 Uiso 1 calc . . R
C12 C 0.50834(17) 0.5804(4) 0.16101(15) 0.0465(10) Uani 1 d . . .
H12A H 0.5442 0.6058 0.1596 0.056 Uiso 1 calc . . R
H12B H 0.5107 0.4974 0.1776 0.056 Uiso 1 calc . . R
C13 C 0.48930(15) 0.4718(4) 0.08694(15) 0.0418(10) Uani 1 d . . .
H13A H 0.4912 0.3905 0.1045 0.050 Uiso 1 calc . . R
H13B H 0.5244 0.4895 0.0817 0.050 Uiso 1 calc . . R
C14 C 0.44912(15) 0.4624(4) 0.03970(14) 0.0386(9) Uani 1 d . . .
H14A H 0.4458 0.5448 0.0226 0.046 Uiso 1 calc . . R
H14B H 0.4597 0.3968 0.0194 0.046 Uiso 1 calc . . R
C15 C 0.35705(14) 0.4169(3) 0.01164(12) 0.0273(7) Uani 1 d . . .
C16 C 0.30972(14) 0.3994(3) 0.02382(12) 0.0287(8) Uani 1 d . . .
H16 H 0.3090 0.3987 0.0566 0.034 Uiso 1 calc . . R
C17 C 0.26367(14) 0.3831(3) -0.01176(12) 0.0270(7) Uani 1 d . . .
C18 C 0.26403(15) 0.3843(3) -0.06005(12) 0.0295(8) Uani 1 d . . .
H18 H 0.2324 0.3717 -0.0844 0.035 Uiso 1 calc . . R
C19 C 0.31105(15) 0.4041(3) -0.07176(12) 0.0306(8) Uani 1 d . . .
C20 C 0.35792(15) 0.4208(3) -0.03643(12) 0.0299(8) Uani 1 d . . .
H20 H 0.3901 0.4345 -0.0450 0.036 Uiso 1 calc . . R
C21 C 0.17087(14) 0.3398(3) -0.03120(13) 0.0329(8) Uani 1 d . . .
H21A H 0.1758 0.2664 -0.0511 0.039 Uiso 1 calc . . R
H21B H 0.1603 0.4142 -0.0525 0.039 Uiso 1 calc . . R
C22 C 0.12897(16) 0.3104(3) -0.00630(15) 0.0388(9) Uani 1 d . . .
H22A H 0.0961 0.2863 -0.0303 0.047 Uiso 1 calc . . R
H22B H 0.1401 0.2377 0.0158 0.047 Uiso 1 calc . . R
C23 C 0.07507(16) 0.3997(4) 0.03902(17) 0.0454(10) Uani 1 d . . .
H23A H 0.0792 0.3198 0.0578 0.054 Uiso 1 calc . . R
H23B H 0.0427 0.3929 0.0125 0.054 Uiso 1 calc . . R
C24 C 0.07048(18) 0.5090(4) 0.07042(16) 0.0480(10) Uani 1 d . . .
H24A H 0.0418 0.4933 0.0862 0.058 Uiso 1 calc . . R
H24B H 0.1038 0.5200 0.0956 0.058 Uiso 1 calc . . R
C25 C 0.05642(18) 0.7316(4) 0.06901(17) 0.0498(11) Uani 1 d . . .
H25A H 0.0900 0.7438 0.0938 0.060 Uiso 1 calc . . R
H25B H 0.0278 0.7223 0.0853 0.060 Uiso 1 calc . . R
C26 C 0.04595(16) 0.8431(4) 0.03607(18) 0.0508(11) Uani 1 d . . .
H26A H 0.0138 0.8276 0.0099 0.061 Uiso 1 calc . . R
H26B H 0.0399 0.9196 0.0540 0.061 Uiso 1 calc . . R
C27 C 0.08081(15) 0.9742(4) -0.01310(17) 0.0448(10) Uani 1 d . . .
H27A H 0.0808 1.0504 0.0071 0.054 Uiso 1 calc . . R
H27B H 0.0460 0.9685 -0.0366 0.054 Uiso 1 calc . . R
C28 C 0.12274(14) 0.9871(4) -0.03918(15) 0.0380(9) Uani 1 d . . .
H28A H 0.1244 0.9091 -0.0579 0.046 Uiso 1 calc . . R
H28B H 0.1148 1.0598 -0.0617 0.046 Uiso 1 calc . . R
C29 C 0.26341(17) 1.0453(4) -0.13348(13) 0.0370(9) Uani 1 d . . .
H29A H 0.2997 1.0568 -0.1368 0.044 Uiso 1 calc . . R
H29B H 0.2493 0.9643 -0.1490 0.044 Uiso 1 calc . . R
C30 C 0.22359(15) 1.1690(4) -0.20329(12) 0.0343(8) Uani 1 d . . .
C31 C 0.19223(16) 1.2737(4) -0.22197(14) 0.0418(10) Uani 1 d . . .
H31 H 0.1767 1.3236 -0.2018 0.050 Uiso 1 calc . . R
C32 C 0.18391(16) 1.3041(4) -0.26965(13) 0.0407(9) Uani 1 d . . .
H32 H 0.1629 1.3759 -0.2820 0.049 Uiso 1 calc . . R
C33 C 0.20579(15) 1.2316(4) -0.30037(13) 0.0361(9) Uani 1 d . . .
C34 C 0.23594(14) 1.1262(3) -0.28027(13) 0.0327(8) Uani 1 d . . .
C35 C 0.24518(15) 1.0937(4) -0.23239(12) 0.0335(8) Uani 1 d . . .
H35 H 0.2659 1.0214 -0.2199 0.040 Uiso 1 calc . . R
C36 C 0.25195(16) 1.0686(4) -0.35560(14) 0.0404(9) Uani 1 d . . .
C37 C 0.22140(17) 1.1775(4) -0.37643(14) 0.0447(10) Uani 1 d . . .
H37 H 0.2163 1.1933 -0.4097 0.054 Uiso 1 calc . . R
C38 C 0.19971(15) 1.2579(4) -0.35071(14) 0.0403(9) Uani 1 d . . .
C39 C 0.16979(19) 1.3743(5) -0.37283(16) 0.0560(12) Uani 1 d . . .
H39A H 0.1331 1.3673 -0.3713 0.084 Uiso 1 calc . . GR
H39B H 0.1711 1.3814 -0.4064 0.084 Uiso 1 calc . . GR
H39C H 0.1858 1.4499 -0.3551 0.084 Uiso 1 calc . . GR
C40 C 0.31190(16) 0.4112(3) -0.12367(12) 0.0349(9) Uani 1 d . . .
H40A H 0.2755 0.4081 -0.1445 0.042 Uiso 1 calc . . R
H40B H 0.3283 0.4920 -0.1299 0.042 Uiso 1 calc . . R
C41 C 0.34636(14) 0.2958(3) -0.17987(12) 0.0284(8) Uani 1 d . . .
C42 C 0.37268(15) 0.1881(3) -0.19003(12) 0.0321(8) Uani 1 d . . .
H42 H 0.3858 0.1268 -0.1657 0.039 Uiso 1 calc . . R
C43 C 0.37956(14) 0.1708(3) -0.23501(12) 0.0295(8) Uani 1 d . . .
H43 H 0.3982 0.0983 -0.2414 0.035 Uiso 1 calc . . R
C44 C 0.35951(13) 0.2587(3) -0.27201(12) 0.0269(7) Uani 1 d . . .
C45 C 0.33290(14) 0.3626(3) -0.26051(12) 0.0278(8) Uani 1 d . . .
C46 C 0.32642(14) 0.3840(3) -0.21518(12) 0.0292(8) Uani 1 d . . .
H46 H 0.3086 0.4576 -0.2085 0.035 Uiso 1 calc . . R
C47 C 0.31270(15) 0.4406(4) -0.34137(13) 0.0344(8) Uani 1 d . . .
C48 C 0.34090(15) 0.3336(4) -0.35309(13) 0.0350(9) Uani 1 d . . .
H48 H 0.3434 0.3246 -0.3852 0.042 Uiso 1 calc . . R
C49 C 0.36392(14) 0.2455(3) -0.32059(12) 0.0313(8) Uani 1 d . . .
C50 C 0.39389(18) 0.1349(4) -0.33329(14) 0.0455(10) Uani 1 d . . .
H50A H 0.4308 0.1403 -0.3150 0.068 Uiso 1 calc . . GR
H50B H 0.3918 0.1369 -0.3677 0.068 Uiso 1 calc . . GR
H50C H 0.3786 0.0553 -0.3254 0.068 Uiso 1 calc . . GR
N1 N 0.27537(12) 0.7391(3) 0.04419(11) 0.0307(7) Uani 1 d . . .
N2 N 0.17351(12) 0.6735(3) -0.01088(11) 0.0319(7) Uani 1 d . . .
C51 C 0.32443(16) 0.7559(4) 0.07122(16) 0.0407(9) Uani 1 d . . .
H51 H 0.3306 0.7663 0.1049 0.049 Uiso 1 calc . . R
C52 C 0.36621(17) 0.7583(4) 0.05055(17) 0.0470(11) Uani 1 d . . .
H52 H 0.4011 0.7673 0.0702 0.056 Uiso 1 calc . . R
C53 C 0.35764(16) 0.7478(4) 0.00191(17) 0.0444(10) Uani 1 d . . .
H53 H 0.3864 0.7524 -0.0123 0.053 Uiso 1 calc . . R
C54 C 0.30594(16) 0.7299(3) -0.02717(15) 0.0366(9) Uani 1 d . . .
C55 C 0.26502(14) 0.7212(3) -0.00448(13) 0.0299(8) Uani 1 d . . .
C56 C 0.21290(14) 0.6960(3) -0.03238(13) 0.0301(8) Uani 1 d . . .
C57 C 0.20246(16) 0.6915(3) -0.08305(13) 0.0366(9) Uani 1 d . . .
C58 C 0.24483(19) 0.7067(4) -0.10466(15) 0.0436(10) Uani 1 d . . .
H58 H 0.2380 0.7054 -0.1387 0.052 Uiso 1 calc . . R
C59 C 0.29441(19) 0.7230(4) -0.07795(15) 0.0440(10) Uani 1 d . . .
H59 H 0.3222 0.7301 -0.0933 0.053 Uiso 1 calc . . R
C60 C 0.15027(18) 0.6680(4) -0.10901(15) 0.0454(10) Uani 1 d . . .
H60 H 0.1418 0.6642 -0.1431 0.055 Uiso 1 calc . . R
C61 C 0.11179(18) 0.6508(4) -0.08601(16) 0.0469(11) Uani 1 d . . .
H61 H 0.0765 0.6376 -0.1040 0.056 Uiso 1 calc . . R
C62 C 0.12404(15) 0.6523(3) -0.03624(15) 0.0375(9) Uani 1 d . . .
H62 H 0.0972 0.6382 -0.0202 0.045 Uiso 1 calc . . R
C63 C 0.18769(15) 0.6586(3) 0.04190(13) 0.0326(8) Uani 1 d . . .
H63A H 0.2009 0.5714 0.0505 0.039 Uiso 1 calc . . R
H63B H 0.1561 0.6716 0.0540 0.039 Uiso 1 calc . . R
C64 C 0.22924(15) 0.7530(4) 0.06484(14) 0.0360(9) Uani 1 d . . .
H64A H 0.2149 0.8402 0.0591 0.043 Uiso 1 calc . . R
H64B H 0.2403 0.7384 0.0999 0.043 Uiso 1 calc . . R
P1 P 0.38715(5) 0.77173(11) -0.17477(5) 0.0551(3) Uani 1 d . . .
F1 F 0.4017(2) 0.8780(4) -0.13519(15) 0.1303(17) Uani 1 d . . .
F2 F 0.44816(13) 0.7513(4) -0.17215(15) 0.0973(11) Uani 1 d . . .
F3 F 0.3831(2) 0.8733(3) -0.21449(14) 0.1218(15) Uani 1 d . . .
F4 F 0.32738(14) 0.7862(5) -0.17584(13) 0.1236(17) Uani 1 d . . .
F5 F 0.39281(14) 0.6690(4) -0.13376(14) 0.0962(11) Uani 1 d . . .
F6 F 0.37252(15) 0.6680(3) -0.21512(14) 0.0960(11) Uani 1 d . . .
P2 P 0.05592(7) 0.3286(3) -0.16148(7) 0.1178(9) Uani 1 d . . .
F7 F 0.0502(2) 0.3962(5) -0.11521(17) 0.1365(17) Uani 1 d . . .
F8 F 0.0445(4) 0.4723(10) -0.1876(3) 0.265(5) Uani 1 d . . .
F9 F -0.00232(18) 0.3145(7) -0.1799(2) 0.174(2) Uani 1 d . . .
F10 F 0.0672(6) 0.2121(6) -0.1342(3) 0.333(8) Uani 1 d . . .
F11 F 0.1123(2) 0.3869(7) -0.1487(2) 0.171(2) Uani 1 d . . .
F12 F 0.0639(3) 0.2725(11) -0.2068(2) 0.270(5) Uani 1 d . . .
N4 N 0.1745(2) 0.8050(8) -0.3413(2) 0.117(2) Uani 1 d . . .
C67 C 0.2072(3) 0.7666(6) -0.3128(2) 0.0800(17) Uani 1 d . . .
C68 C 0.2504(5) 0.7224(10) -0.2774(3) 0.211(7) Uani 1 d . . .
H68A H 0.2816 0.7209 -0.2900 0.316 Uiso 1 calc . . GR
H68B H 0.2432 0.6364 -0.2677 0.316 Uiso 1 calc . . GR
H68C H 0.2568 0.7790 -0.2495 0.316 Uiso 1 calc . . GR
N5 N -0.0208(4) 0.8290(11) -0.1095(3) 0.184(5) Uani 1 d . . .
C69 C -0.0131(3) 0.8262(11) -0.1450(3) 0.128(4) Uani 1 d . . .
C70 C 0.0073(10) 0.839(4) -0.1844(6) 0.51(3) Uani 1 d . . .
H70A H 0.0064 0.7566 -0.2004 0.762 Uiso 1 calc . . GR
H70B H 0.0438 0.8689 -0.1739 0.762 Uiso 1 calc . . GR
H70C H -0.0138 0.9006 -0.2068 0.762 Uiso 1 calc . . GR
N6 N 0.1847(8) 0.6043(14) -0.2200(5) 0.251(6) Uani 1 d . . .
C71 C 0.1329(11) 0.6096(16) -0.2463(8) 0.230(7) Uani 1 d . . .
C72 C 0.0867(7) 0.6080(15) -0.2824(7) 0.251(7) Uani 1 d . . .
H72A H 0.0568 0.5951 -0.2685 0.376 Uiso 1 calc . . GR
H72B H 0.0880 0.5386 -0.3048 0.376 Uiso 1 calc . . GR
H72C H 0.0826 0.6891 -0.2997 0.376 Uiso 1 calc . . GR
N3 N 0.52350(16) 1.1890(5) 0.00483(16) 0.0708(13) Uani 1 d . . .
C65 C 0.49469(16) 1.1688(4) -0.03102(16) 0.0448(10) Uani 1 d . . .
C66 C 0.45804(18) 1.1431(5) -0.07641(15) 0.0538(12) Uani 1 d . . .
H66A H 0.4481 1.0531 -0.0780 0.081 Uiso 1 calc . . GR
H66B H 0.4745 1.1630 -0.1024 0.081 Uiso 1 calc . . GR
H66C H 0.4265 1.1957 -0.0797 0.081 Uiso 1 calc . . GR
N7 N 0.1410(4) 0.8841(11) -0.1947(4) 0.231(5) Uani 1 d . . .
C73 C 0.1229(4) 0.9420(11) -0.2266(4) 0.163(4) Uani 1 d . . .
C74 C 0.1029(3) 1.0044(8) -0.2692(3) 0.110(2) Uani 1 d . . .
H74A H 0.1080 0.9521 -0.2957 0.164 Uiso 1 calc . . GR
H74B H 0.1212 1.0857 -0.2688 0.164 Uiso 1 calc . . GR
H74C H 0.0652 1.0199 -0.2734 0.164 Uiso 1 calc . . GR
O17 O 0.3432(4) 0.6917(9) 0.1803(3) 0.092(3) Uani 0.50 d . . .
H17A H 0.3485 0.6692 0.2094 0.138 Uiso 0.50 d . . G
H17B H 0.3192 0.6457 0.1628 0.138 Uiso 0.50 d . . G


_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
O1 C5 1.362(4) . ?
O1 C7 1.425(4) . ?
O2 C8 1.411(4) . ?
O2 C9 1.421(5) . ?
O3 C10 1.409(5) . ?
O3 C11 1.414(5) . ?
O4 C12 1.419(5) . ?
O4 C13 1.406(5) . ?
O5 C14 1.424(4) . ?
O5 C15 1.362(4) . ?
O6 C17 1.370(4) . ?
O6 C21 1.429(4) . ?
O7 C22 1.419(4) . ?
O7 C23 1.425(5) . ?
O8 C24 1.429(5) . ?
O8 C25 1.427(5) . ?
O9 C26 1.416(5) . ?
O9 C27 1.418(5) . ?
O10 C1 1.378(4) . ?
O10 C28 1.427(4) . ?
O11 C29 1.439(4) . ?
O11 C30 1.365(4) . ?
O12 C34 1.368(4) . ?
O12 C36 1.370(4) . ?
O13 C36 1.212(5) . ?
O14 C40 1.440(4) . ?
O14 C41 1.365(4) . ?
O15 C45 1.372(4) . ?
O15 C47 1.373(4) . ?
O16 C47 1.209(4) . ?
C1 C2 1.387(5) . ?
C1 C6 1.383(5) . ?
C2 H2 0.9500 . ?
C2 C3 1.382(5) . ?
C3 C4 1.380(5) . ?
C3 C29 1.509(5) . ?
C4 H4 0.9500 . ?
C4 C5 1.401(5) . ?
C5 C6 1.382(5) . ?
C6 H6 0.9500 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.497(5) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.497(6) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 H11 0.9500 . ?
C11 C12 1.490(6) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.497(5) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.389(5) . ?
C15 C20 1.393(5) . ?
C16 H16 0.9500 . ?
C16 C17 1.381(5) . ?
C17 C18 1.395(5) . ?
C18 H18 0.9500 . ?
C18 C19 1.378(5) . ?
C19 C20 1.393(5) . ?
C19 C40 1.505(5) . ?
C20 H20 0.9500 . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.493(5) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.488(6) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C26 1.490(6) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C28 1.492(6) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 C31 1.398(6) . ?
C30 C35 1.378(5) . ?
C31 H31 0.9500 . ?
C31 C32 1.373(5) . ?
C32 H32 0.9500 . ?
C32 C33 1.400(6) . ?
C33 C34 1.399(5) . ?
C33 C38 1.446(5) . ?
C34 C35 1.382(5) . ?
C35 H35 0.9500 . ?
C36 C37 1.439(6) . ?
C37 H37 0.9500 . ?
C37 C38 1.345(6) . ?
C38 C39 1.505(6) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 C42 1.398(5) . ?
C41 C46 1.377(5) . ?
C42 H42 0.9500 . ?
C42 C43 1.367(5) . ?
C43 H43 0.9500 . ?
C43 C44 1.407(5) . ?
C44 C45 1.384(5) . ?
C44 C49 1.442(5) . ?
C45 C46 1.380(5) . ?
C46 H46 0.9500 . ?
C47 C48 1.435(5) . ?
C48 H48 0.9500 . ?
C48 C49 1.346(5) . ?
C49 C50 1.502(5) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
N1 C51 1.335(5) . ?
N1 C55 1.372(5) . ?
N1 C64 1.489(5) . ?
N2 C56 1.357(5) . ?
N2 C62 1.336(5) . ?
N2 C63 1.479(5) . ?
C51 H51 0.9500 . ?
C51 C52 1.378(6) . ?
C52 H52 0.9500 . ?
C52 C53 1.367(6) . ?
C53 H53 0.9500 . ?
C53 C54 1.413(6) . ?
C54 C55 1.398(5) . ?
C54 C59 1.419(6) . ?
C55 C56 1.424(5) . ?
C56 C57 1.416(5) . ?
C57 C58 1.418(6) . ?
C57 C60 1.405(6) . ?
C58 H58 0.9500 . ?
C58 C59 1.343(6) . ?
C59 H59 0.9500 . ?
C60 H60 0.9500 . ?
C60 C61 1.357(6) . ?
C61 H61 0.9500 . ?
C61 C62 1.388(6) . ?
C62 H62 0.9500 . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C63 C64 1.498(5) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
P1 F1 1.574(4) . ?
P1 F2 1.600(4) . ?
P1 F3 1.550(3) . ?
P1 F4 1.571(4) . ?
P1 F5 1.581(3) . ?
P1 F6 1.569(3) . ?
P2 F7 1.553(5) . ?
P2 F8 1.683(9) . ?
P2 F9 1.492(5) . ?
P2 F10 1.445(7) . ?
P2 F11 1.557(6) . ?
P2 F12 1.497(5) . ?
N4 C67 1.101(8) . ?
C67 C68 1.397(10) . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
N5 C69 1.093(9) . ?
C69 C70 1.380(18) . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
N6 C71 1.38(2) . ?
C71 C72 1.38(2) . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
N3 C65 1.133(6) . ?
C65 C66 1.437(6) . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
N7 C73 1.103(10) . ?
C73 C74 1.373(11) . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
O17 H17A 0.8495 . ?
O17 H17B 0.8497 . ?

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
C5 O1 C7 119.8(3) . . ?
C8 O2 C9 112.6(3) . . ?
C10 O3 C11 114.1(3) . . ?
C13 O4 C12 113.3(3) . . ?
C15 O5 C14 118.4(3) . . ?
C17 O6 C21 118.2(3) . . ?
C22 O7 C23 111.9(3) . . ?
C25 O8 C24 112.2(3) . . ?
C26 O9 C27 110.5(3) . . ?
C1 O10 C28 118.5(3) . . ?
C30 O11 C29 117.7(3) . . ?
C34 O12 C36 122.0(3) . . ?
C41 O14 C40 116.3(3) . . ?
C45 O15 C47 121.8(3) . . ?
O10 C1 C2 124.0(3) . . ?
O10 C1 C6 114.7(3) . . ?
C6 C1 C2 121.3(3) . . ?
C1 C2 H2 120.8 . . ?
C3 C2 C1 118.5(3) . . ?
C3 C2 H2 120.8 . . ?
C2 C3 C29 118.7(3) . . ?
C4 C3 C2 121.7(3) . . ?
C4 C3 C29 119.6(3) . . ?
C3 C4 H4 120.6 . . ?
C3 C4 C5 118.8(3) . . ?
C5 C4 H4 120.6 . . ?
O1 C5 C4 125.3(3) . . ?
O1 C5 C6 114.4(3) . . ?
C6 C5 C4 120.3(3) . . ?
C1 C6 H6 120.3 . . ?
C5 C6 C1 119.4(3) . . ?
C5 C6 H6 120.3 . . ?
O1 C7 H7A 110.3 . . ?
O1 C7 H7B 110.3 . . ?
O1 C7 C8 106.9(3) . . ?
H7A C7 H7B 108.6 . . ?
C8 C7 H7A 110.3 . . ?
C8 C7 H7B 110.3 . . ?
O2 C8 C7 109.2(3) . . ?
O2 C8 H8A 109.8 . . ?
O2 C8 H8B 109.8 . . ?
C7 C8 H8A 109.8 . . ?
C7 C8 H8B 109.8 . . ?
H8A C8 H8B 108.3 . . ?
O2 C9 H9A 110.0 . . ?
O2 C9 H9B 110.0 . . ?
O2 C9 C10 108.6(3) . . ?
H9A C9 H9B 108.4 . . ?
C10 C9 H9A 110.0 . . ?
C10 C9 H9B 110.0 . . ?
O3 C10 C9 107.4(3) . . ?
O3 C10 H10A 110.2 . . ?
O3 C10 H10B 110.2 . . ?
C9 C10 H10A 110.2 . . ?
C9 C10 H10B 110.2 . . ?
H10A C10 H10B 108.5 . . ?
O3 C11 H11 125.9 . . ?
O3 C11 C12 108.3(3) . . ?
C12 C11 H11 125.9 . . ?
O4 C12 C11 108.1(3) . . ?
O4 C12 H12A 110.1 . . ?
O4 C12 H12B 110.1 . . ?
C11 C12 H12A 110.1 . . ?
C11 C12 H12B 110.1 . . ?
H12A C12 H12B 108.4 . . ?
O4 C13 H13A 109.9 . . ?
O4 C13 H13B 109.9 . . ?
O4 C13 C14 109.0(3) . . ?
H13A C13 H13B 108.3 . . ?
C14 C13 H13A 109.9 . . ?
C14 C13 H13B 109.9 . . ?
O5 C14 C13 107.4(3) . . ?
O5 C14 H14A 110.2 . . ?
O5 C14 H14B 110.2 . . ?
C13 C14 H14A 110.2 . . ?
C13 C14 H14B 110.2 . . ?
H14A C14 H14B 108.5 . . ?
O5 C15 C16 115.4(3) . . ?
O5 C15 C20 124.6(3) . . ?
C16 C15 C20 120.1(3) . . ?
C15 C16 H16 120.0 . . ?
C17 C16 C15 119.9(3) . . ?
C17 C16 H16 120.0 . . ?
O6 C17 C16 115.7(3) . . ?
O6 C17 C18 123.6(3) . . ?
C16 C17 C18 120.7(3) . . ?
C17 C18 H18 120.6 . . ?
C19 C18 C17 118.9(3) . . ?
C19 C18 H18 120.6 . . ?
C18 C19 C20 121.3(3) . . ?
C18 C19 C40 119.7(3) . . ?
C20 C19 C40 119.0(3) . . ?
C15 C20 H20 120.5 . . ?
C19 C20 C15 119.1(3) . . ?
C19 C20 H20 120.5 . . ?
O6 C21 H21A 109.8 . . ?
O6 C21 H21B 109.8 . . ?
O6 C21 C22 109.3(3) . . ?
H21A C21 H21B 108.3 . . ?
C22 C21 H21A 109.8 . . ?
C22 C21 H21B 109.8 . . ?
O7 C22 C21 110.2(3) . . ?
O7 C22 H22A 109.6 . . ?
O7 C22 H22B 109.6 . . ?
C21 C22 H22A 109.6 . . ?
C21 C22 H22B 109.6 . . ?
H22A C22 H22B 108.1 . . ?
O7 C23 H23A 109.8 . . ?
O7 C23 H23B 109.8 . . ?
O7 C23 C24 109.5(3) . . ?
H23A C23 H23B 108.2 . . ?
C24 C23 H23A 109.8 . . ?
C24 C23 H23B 109.8 . . ?
O8 C24 C23 108.4(4) . . ?
O8 C24 H24A 110.0 . . ?
O8 C24 H24B 110.0 . . ?
C23 C24 H24A 110.0 . . ?
C23 C24 H24B 110.0 . . ?
H24A C24 H24B 108.4 . . ?
O8 C25 H25A 110.0 . . ?
O8 C25 H25B 110.0 . . ?
O8 C25 C26 108.4(4) . . ?
H25A C25 H25B 108.4 . . ?
C26 C25 H25A 110.0 . . ?
C26 C25 H25B 110.0 . . ?
O9 C26 C25 110.2(3) . . ?
O9 C26 H26A 109.6 . . ?
O9 C26 H26B 109.6 . . ?
C25 C26 H26A 109.6 . . ?
C25 C26 H26B 109.6 . . ?
H26A C26 H26B 108.1 . . ?
O9 C27 H27A 109.5 . . ?
O9 C27 H27B 109.5 . . ?
O9 C27 C28 110.7(3) . . ?
H27A C27 H27B 108.1 . . ?
C28 C27 H27A 109.5 . . ?
C28 C27 H27B 109.5 . . ?
O10 C28 C27 108.6(3) . . ?
O10 C28 H28A 110.0 . . ?
O10 C28 H28B 110.0 . . ?
C27 C28 H28A 110.0 . . ?
C27 C28 H28B 110.0 . . ?
H28A C28 H28B 108.4 . . ?
O11 C29 C3 106.7(3) . . ?
O11 C29 H29A 110.4 . . ?
O11 C29 H29B 110.4 . . ?
C3 C29 H29A 110.4 . . ?
C3 C29 H29B 110.4 . . ?
H29A C29 H29B 108.6 . . ?
O11 C30 C31 114.8(3) . . ?
O11 C30 C35 124.4(3) . . ?
C35 C30 C31 120.9(3) . . ?
C30 C31 H31 120.2 . . ?
C32 C31 C30 119.7(4) . . ?
C32 C31 H31 120.2 . . ?
C31 C32 H32 119.3 . . ?
C31 C32 C33 121.4(4) . . ?
C33 C32 H32 119.3 . . ?
C32 C33 C38 125.0(4) . . ?
C34 C33 C32 116.8(3) . . ?
C34 C33 C38 118.2(4) . . ?
O12 C34 C33 121.2(3) . . ?
O12 C34 C35 115.8(3) . . ?
C35 C34 C33 123.0(3) . . ?
C30 C35 C34 118.2(3) . . ?
C30 C35 H35 120.9 . . ?
C34 C35 H35 120.9 . . ?
O12 C36 C37 117.1(4) . . ?
O13 C36 O12 116.5(4) . . ?
O13 C36 C37 126.4(4) . . ?
C36 C37 H37 118.6 . . ?
C38 C37 C36 122.8(4) . . ?
C38 C37 H37 118.6 . . ?
C33 C38 C39 119.5(4) . . ?
C37 C38 C33 118.7(4) . . ?
C37 C38 C39 121.8(4) . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
O14 C40 C19 108.3(3) . . ?
O14 C40 H40A 110.0 . . ?
O14 C40 H40B 110.0 . . ?
C19 C40 H40A 110.0 . . ?
C19 C40 H40B 110.0 . . ?
H40A C40 H40B 108.4 . . ?
O14 C41 C42 115.7(3) . . ?
O14 C41 C46 123.9(3) . . ?
C46 C41 C42 120.4(3) . . ?
C41 C42 H42 120.0 . . ?
C43 C42 C41 120.0(3) . . ?
C43 C42 H42 120.0 . . ?
C42 C43 H43 119.4 . . ?
C42 C43 C44 121.1(3) . . ?
C44 C43 H43 119.4 . . ?
C43 C44 C49 124.4(3) . . ?
C45 C44 C43 116.8(3) . . ?
C45 C44 C49 118.8(3) . . ?
O15 C45 C44 121.2(3) . . ?
O15 C45 C46 115.5(3) . . ?
C46 C45 C44 123.3(3) . . ?
C41 C46 C45 118.3(3) . . ?
C41 C46 H46 120.8 . . ?
C45 C46 H46 120.8 . . ?
O15 C47 C48 116.9(3) . . ?
O16 C47 O15 116.5(3) . . ?
O16 C47 C48 126.6(3) . . ?
C47 C48 H48 118.5 . . ?
C49 C48 C47 122.9(3) . . ?
C49 C48 H48 118.5 . . ?
C44 C49 C50 119.3(3) . . ?
C48 C49 C44 118.4(3) . . ?
C48 C49 C50 122.3(3) . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C51 N1 C55 121.5(3) . . ?
C51 N1 C64 121.1(3) . . ?
C55 N1 C64 117.1(3) . . ?
C56 N2 C63 118.0(3) . . ?
C62 N2 C56 121.9(3) . . ?
C62 N2 C63 119.8(3) . . ?
N1 C51 H51 119.8 . . ?
N1 C51 C52 120.5(4) . . ?
C52 C51 H51 119.8 . . ?
C51 C52 H52 119.9 . . ?
C53 C52 C51 120.2(4) . . ?
C53 C52 H52 119.9 . . ?
C52 C53 H53 120.0 . . ?
C52 C53 C54 119.9(4) . . ?
C54 C53 H53 120.0 . . ?
C53 C54 C59 122.4(4) . . ?
C55 C54 C53 118.0(4) . . ?
C55 C54 C59 119.6(4) . . ?
N1 C55 C54 119.7(3) . . ?
N1 C55 C56 120.8(3) . . ?
C54 C55 C56 119.5(3) . . ?
N2 C56 C55 120.7(3) . . ?
N2 C56 C57 119.8(3) . . ?
C57 C56 C55 119.5(3) . . ?
C56 C57 C58 119.0(4) . . ?
C60 C57 C56 117.3(4) . . ?
C60 C57 C58 123.7(4) . . ?
C57 C58 H58 119.4 . . ?
C59 C58 C57 121.2(4) . . ?
C59 C58 H58 119.4 . . ?
C54 C59 H59 119.5 . . ?
C58 C59 C54 121.1(4) . . ?
C58 C59 H59 119.5 . . ?
C57 C60 H60 119.6 . . ?
C61 C60 C57 120.7(4) . . ?
C61 C60 H60 119.6 . . ?
C60 C61 H61 120.0 . . ?
C60 C61 C62 120.0(4) . . ?
C62 C61 H61 120.0 . . ?
N2 C62 C61 120.1(4) . . ?
N2 C62 H62 119.9 . . ?
C61 C62 H62 119.9 . . ?
N2 C63 H63A 109.6 . . ?
N2 C63 H63B 109.6 . . ?
N2 C63 C64 110.3(3) . . ?
H63A C63 H63B 108.1 . . ?
C64 C63 H63A 109.6 . . ?
C64 C63 H63B 109.6 . . ?
N1 C64 C63 109.5(3) . . ?
N1 C64 H64A 109.8 . . ?
N1 C64 H64B 109.8 . . ?
C63 C64 H64A 109.8 . . ?
C63 C64 H64B 109.8 . . ?
H64A C64 H64B 108.2 . . ?
F1 P1 F2 90.5(3) . . ?
F1 P1 F5 89.1(2) . . ?
F3 P1 F1 90.2(2) . . ?
F3 P1 F2 90.3(2) . . ?
F3 P1 F4 92.3(3) . . ?
F3 P1 F5 178.6(3) . . ?
F3 P1 F6 88.5(2) . . ?
F4 P1 F1 90.0(3) . . ?
F4 P1 F2 177.3(2) . . ?
F4 P1 F5 89.0(2) . . ?
F5 P1 F2 88.4(2) . . ?
F6 P1 F1 178.7(2) . . ?
F6 P1 F2 89.6(2) . . ?
F6 P1 F4 90.0(2) . . ?
F6 P1 F5 92.1(2) . . ?
F7 P2 F8 85.9(4) . . ?
F7 P2 F11 84.9(3) . . ?
F9 P2 F7 91.9(3) . . ?
F9 P2 F8 83.2(4) . . ?
F9 P2 F11 161.6(5) . . ?
F9 P2 F12 90.7(4) . . ?
F10 P2 F7 88.4(4) . . ?
F10 P2 F8 173.9(5) . . ?
F10 P2 F9 99.0(7) . . ?
F10 P2 F11 99.0(6) . . ?
F10 P2 F12 95.0(6) . . ?
F11 P2 F8 78.5(4) . . ?
F12 P2 F7 175.4(5) . . ?
F12 P2 F8 90.7(6) . . ?
F12 P2 F11 91.4(4) . . ?
N4 C67 C68 177.0(10) . . ?
C67 C68 H68A 109.5 . . ?
C67 C68 H68B 109.5 . . ?
C67 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
N5 C69 C70 166.1(16) . . ?
C69 C70 H70A 109.5 . . ?
C69 C70 H70B 109.5 . . ?
C69 C70 H70C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
N6 C71 C72 165(2) . . ?
C71 C72 H72A 109.5 . . ?
C71 C72 H72B 109.5 . . ?
C71 C72 H72C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
N3 C65 C66 179.8(6) . . ?
C65 C66 H66A 109.5 . . ?
C65 C66 H66B 109.5 . . ?
C65 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
N7 C73 C74 173.3(17) . . ?
C73 C74 H74A 109.5 . . ?
C73 C74 H74B 109.5 . . ?
C73 C74 H74C 109.5 . . ?
H74A C74 H74B 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
H17A O17 H17B 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C5 C6 C1 180.0(3) . . . . ?
O1 C7 C8 O2 63.0(4) . . . . ?
O2 C9 C10 O3 66.7(4) . . . . ?
O3 C11 C12 O4 -64.5(4) . . . . ?
O4 C13 C14 O5 -63.3(4) . . . . ?
O5 C15 C16 C17 -178.4(3) . . . . ?
O5 C15 C20 C19 178.4(3) . . . . ?
O6 C17 C18 C19 178.8(3) . . . . ?
O6 C21 C22 O7 63.0(4) . . . . ?
O7 C23 C24 O8 65.0(4) . . . . ?
O8 C25 C26 O9 -65.4(4) . . . . ?
O9 C27 C28 O10 -64.6(4) . . . . ?
O10 C1 C2 C3 179.9(3) . . . . ?
O10 C1 C6 C5 179.4(3) . . . . ?
O11 C30 C31 C32 178.0(4) . . . . ?
O11 C30 C35 C34 -178.3(3) . . . . ?
O12 C34 C35 C30 179.5(3) . . . . ?
O12 C36 C37 C38 -0.2(6) . . . . ?
O13 C36 C37 C38 -180.0(4) . . . . ?
O14 C41 C42 C43 -179.5(3) . . . . ?
O14 C41 C46 C45 -178.9(3) . . . . ?
O15 C45 C46 C41 177.9(3) . . . . ?
O15 C47 C48 C49 1.0(6) . . . . ?
O16 C47 C48 C49 -178.6(4) . . . . ?
C1 O10 C28 C27 -177.8(3) . . . . ?
C1 C2 C3 C4 1.1(5) . . . . ?
C1 C2 C3 C29 -178.1(3) . . . . ?
C2 C1 C6 C5 0.1(5) . . . . ?
C2 C3 C4 C5 -0.7(5) . . . . ?
C2 C3 C29 O11 62.8(4) . . . . ?
C3 C4 C5 O1 -179.7(3) . . . . ?
C3 C4 C5 C6 -0.1(5) . . . . ?
C4 C3 C29 O11 -116.5(4) . . . . ?
C4 C5 C6 C1 0.3(5) . . . . ?
C5 O1 C7 C8 -177.2(3) . . . . ?
C6 C1 C2 C3 -0.8(5) . . . . ?
C7 O1 C5 C4 -7.2(5) . . . . ?
C7 O1 C5 C6 173.2(3) . . . . ?
C8 O2 C9 C10 179.3(3) . . . . ?
C9 O2 C8 C7 -172.0(3) . . . . ?
C10 O3 C11 C12 173.8(3) . . . . ?
C11 O3 C10 C9 179.2(3) . . . . ?
C12 O4 C13 C14 175.2(3) . . . . ?
C13 O4 C12 C11 -173.9(3) . . . . ?
C14 O5 C15 C16 -172.5(3) . . . . ?
C14 O5 C15 C20 7.8(5) . . . . ?
C15 O5 C14 C13 178.7(3) . . . . ?
C15 C16 C17 O6 180.0(3) . . . . ?
C15 C16 C17 C18 -0.2(5) . . . . ?
C16 C15 C20 C19 -1.4(5) . . . . ?
C16 C17 C18 C19 -1.0(5) . . . . ?
C17 O6 C21 C22 173.5(3) . . . . ?
C17 C18 C19 C20 1.1(5) . . . . ?
C17 C18 C19 C40 -177.4(3) . . . . ?
C18 C19 C20 C15 0.1(5) . . . . ?
C18 C19 C40 O14 -115.0(4) . . . . ?
C20 C15 C16 C17 1.4(5) . . . . ?
C20 C19 C40 O14 66.5(4) . . . . ?
C21 O6 C17 C16 -175.4(3) . . . . ?
C21 O6 C17 C18 4.7(5) . . . . ?
C22 O7 C23 C24 174.0(3) . . . . ?
C23 O7 C22 C21 172.2(3) . . . . ?
C24 O8 C25 C26 178.8(3) . . . . ?
C25 O8 C24 C23 -177.6(3) . . . . ?
C26 O9 C27 C28 -172.4(3) . . . . ?
C27 O9 C26 C25 -176.9(4) . . . . ?
C28 O10 C1 C2 -1.8(5) . . . . ?
C28 O10 C1 C6 178.9(3) . . . . ?
C29 O11 C30 C31 -178.7(4) . . . . ?
C29 O11 C30 C35 1.0(5) . . . . ?
C29 C3 C4 C5 178.6(3) . . . . ?
C30 O11 C29 C3 -178.6(3) . . . . ?
C30 C31 C32 C33 0.7(6) . . . . ?
C31 C30 C35 C34 1.4(6) . . . . ?
C31 C32 C33 C34 0.7(6) . . . . ?
C31 C32 C33 C38 -179.0(4) . . . . ?
C32 C33 C34 O12 179.5(3) . . . . ?
C32 C33 C34 C35 -1.1(6) . . . . ?
C32 C33 C38 C37 -177.7(4) . . . . ?
C32 C33 C38 C39 2.7(6) . . . . ?
C33 C34 C35 C30 0.0(6) . . . . ?
C34 O12 C36 O13 -178.0(3) . . . . ?
C34 O12 C36 C37 2.2(5) . . . . ?
C34 C33 C38 C37 2.6(6) . . . . ?
C34 C33 C38 C39 -177.0(4) . . . . ?
C35 C30 C31 C32 -1.8(6) . . . . ?
C36 O12 C34 C33 -1.7(5) . . . . ?
C36 O12 C34 C35 178.8(3) . . . . ?
C36 C37 C38 C33 -2.2(6) . . . . ?
C36 C37 C38 C39 177.4(4) . . . . ?
C38 C33 C34 O12 -0.7(5) . . . . ?
C38 C33 C34 C35 178.7(3) . . . . ?
C40 O14 C41 C42 -176.2(3) . . . . ?
C40 O14 C41 C46 3.1(5) . . . . ?
C40 C19 C20 C15 178.6(3) . . . . ?
C41 O14 C40 C19 179.5(3) . . . . ?
C41 C42 C43 C44 -1.4(5) . . . . ?
C42 C41 C46 C45 0.3(5) . . . . ?
C42 C43 C44 C45 0.2(5) . . . . ?
C42 C43 C44 C49 -178.3(3) . . . . ?
C43 C44 C45 O15 -178.1(3) . . . . ?
C43 C44 C45 C46 1.3(5) . . . . ?
C43 C44 C49 C48 177.1(4) . . . . ?
C43 C44 C49 C50 -3.1(5) . . . . ?
C44 C45 C46 C41 -1.6(5) . . . . ?
C45 O15 C47 O16 177.7(3) . . . . ?
C45 O15 C47 C48 -2.0(5) . . . . ?
C45 C44 C49 C48 -1.4(5) . . . . ?
C45 C44 C49 C50 178.4(3) . . . . ?
C46 C41 C42 C43 1.1(6) . . . . ?
C47 O15 C45 C44 1.3(5) . . . . ?
C47 O15 C45 C46 -178.2(3) . . . . ?
C47 C48 C49 C44 0.7(6) . . . . ?
C47 C48 C49 C50 -179.2(4) . . . . ?
C49 C44 C45 O15 0.5(5) . . . . ?
C49 C44 C45 C46 179.9(3) . . . . ?
N1 C51 C52 C53 2.2(6) . . . . ?
N1 C55 C56 N2 -8.2(5) . . . . ?
N1 C55 C56 C57 173.3(3) . . . . ?
N2 C56 C57 C58 -175.7(3) . . . . ?
N2 C56 C57 C60 2.3(5) . . . . ?
N2 C63 C64 N1 -55.4(4) . . . . ?
C51 N1 C55 C54 -4.8(5) . . . . ?
C51 N1 C55 C56 176.3(3) . . . . ?
C51 N1 C64 C63 -144.5(3) . . . . ?
C51 C52 C53 C54 -2.2(6) . . . . ?
C52 C53 C54 C55 -1.2(5) . . . . ?
C52 C53 C54 C59 177.6(4) . . . . ?
C53 C54 C55 N1 4.6(5) . . . . ?
C53 C54 C55 C56 -176.4(3) . . . . ?
C53 C54 C59 C58 -179.6(4) . . . . ?
C54 C55 C56 N2 172.8(3) . . . . ?
C54 C55 C56 C57 -5.7(5) . . . . ?
C55 N1 C51 C52 1.3(5) . . . . ?
C55 N1 C64 C63 41.9(4) . . . . ?
C55 C54 C59 C58 -0.8(5) . . . . ?
C55 C56 C57 C58 2.8(5) . . . . ?
C55 C56 C57 C60 -179.1(3) . . . . ?
C56 N2 C62 C61 1.1(5) . . . . ?
C56 N2 C63 C64 40.4(4) . . . . ?
C56 C57 C58 C59 1.1(5) . . . . ?
C56 C57 C60 C61 0.1(5) . . . . ?
C57 C58 C59 C54 -2.1(6) . . . . ?
C57 C60 C61 C62 -2.0(6) . . . . ?
C58 C57 C60 C61 178.1(4) . . . . ?
C59 C54 C55 N1 -174.2(3) . . . . ?
C59 C54 C55 C56 4.8(5) . . . . ?
C60 C57 C58 C59 -176.8(4) . . . . ?
C60 C61 C62 N2 1.5(6) . . . . ?
C62 N2 C56 C55 178.5(3) . . . . ?
C62 N2 C56 C57 -2.9(5) . . . . ?
C62 N2 C63 C64 -146.2(3) . . . . ?
C63 N2 C56 C55 -8.2(4) . . . . ?
C63 N2 C56 C57 170.3(3) . . . . ?
C63 N2 C62 C61 -172.1(3) . . . . ?
C64 N1 C51 C52 -172.0(3) . . . . ?
C64 N1 C55 C54 168.8(3) . . . . ?
C64 N1 C55 C56 -10.2(4) . . . . ?

####################################################################### 
# 
# 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_160309_pfw_191_p
_database_code_depnum_ccdc_archive 'CCDC 1506985'
_audit_update_record             
;
2016-09-27 deposited with the CCDC.
2017-01-19 downloaded from the CCDC.
;
_audit_creation_date             2016-05-05
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.03.20 svn.r2914 for OlexSys, GUI svn.r4816)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         
'3(F6 P), C50 H54 O16, 1.5(C12 H14 N2), 2(C3 H6 O)'
_chemical_formula_sum            'C74 H87 F18 N3 O18 P3'
_chemical_formula_weight         1741.38
_chemical_melting_point          ?
_chemical_oxdiff_formula         'c10 h10 n2 o2 p1 f6'
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'
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'

_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_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, -y, -z'

_cell_length_a                   12.9533(7)
_cell_length_b                   13.4370(6)
_cell_length_c                   26.4914(13)
_cell_angle_alpha                82.573(4)
_cell_angle_beta                 79.383(5)
_cell_angle_gamma                65.221(5)
_cell_volume                     4107.7(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3771
_cell_measurement_temperature    170
_cell_measurement_theta_max      29.1831
_cell_measurement_theta_min      2.9577
_exptl_absorpt_coefficient_mu    0.180
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.95052
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.408
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1806
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.26
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0565
_diffrn_reflns_av_unetI/netI     0.1148
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            27587
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         2.96
_diffrn_ambient_temperature      170.0
_diffrn_detector_area_resol_mean 10.3592
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0045382000
_diffrn_orient_matrix_UB_12      0.0255072000
_diffrn_orient_matrix_UB_13      0.0226160000
_diffrn_orient_matrix_UB_21      0.0129775000
_diffrn_orient_matrix_UB_22      -0.0511627000
_diffrn_orient_matrix_UB_23      0.0142679000
_diffrn_orient_matrix_UB_31      0.0593795000
_diffrn_orient_matrix_UB_32      -0.0111144000
_diffrn_orient_matrix_UB_33      -0.0054363000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                5850
_reflns_number_total             14962
_reflns_odcompleteness_completeness 99.63
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_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    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         1.482
_refine_diff_density_min         -0.380
_refine_diff_density_rms         0.066
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1054
_refine_ls_number_reflns         14962
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2134
_refine_ls_R_factor_gt           0.0994
_refine_ls_restrained_S_all      1.025
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1750P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2748
_refine_ls_wR_factor_ref         0.3594
_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. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C37(H37), C40(H40)
2.b Secondary CH2 refined with riding coordinates:
 C14(H14A,H14B), C29(H29A,H29B), C28(H28A,H28B), C7(H7A,H7B), C25(H25A,H25B),
 C24(H24A,H24B), C27(H27A,H27B), C13(H13A,H13B), C21(H21A,H21B), C8(H8A,H8B),
 C12(H12A,H12B), C22(H22A,H22B), C23(H23A,H23B), C10(H10A,H10B), C11(H11A,H11B),
  C9(H9A,H9B)
2.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C2(H2), C18(H18), C57(H57), C20(H20), C16(H16), C6(H6), C59(H59),
 C50(H50), C31(H31), C26(H26), C60(H60), C52(H52), C58(H58), C67(H67), C35(H35),
  C47(H47), C54(H54), C64(H64), C46(H46), C32(H32), C49(H49), C51(H51),
 C63(H63), C55(H55), C66(H66)
2.d Idealised Me refined as rotating group:
 C62(H62A,H62B,H62C), C39(H39A,H39B,H39C), C42(H42A,H42B,H42C), C68(H68A,H68B,
 H68C), C61(H61A,H61B,H61C), C74(H74A,H74B,H74C), C69(H69A,H69B,H69C), C71(H71A,
 H71B,H71C), C72(H72A,H72B,H72C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
P1 P 0.48726(15) 0.69509(14) 0.30412(7) 0.0716(5) Uani 1 d . . .
O10 O -0.0406(3) 0.5632(3) 0.29031(18) 0.0775(13) Uani 1 d . . .
O6 O 0.4516(3) 0.3628(3) 0.09744(15) 0.0683(11) Uani 1 d . . .
F4 F 0.5220(3) 0.7879(3) 0.31691(15) 0.0867(11) Uani 1 d . . .
O5 O 0.5236(4) 0.6809(3) 0.09857(15) 0.0728(12) Uani 1 d . . .
O9 O -0.0573(4) 0.4043(3) 0.22516(18) 0.0848(14) Uani 1 d . . .
F2 F 0.4521(4) 0.6024(4) 0.29097(19) 0.1125(15) Uani 1 d . . .
O14 O 0.7719(4) 0.3310(3) 0.48901(17) 0.0764(13) Uani 1 d . . .
C4 C 0.1015(4) 0.5577(5) 0.3403(2) 0.0583(15) Uani 1 d . . .
H4 H 0.1208 0.4827 0.3512 0.070 Uiso 1 calc . . R
C2 C -0.0073(5) 0.7188(5) 0.2916(2) 0.0645(16) Uani 1 d . . .
H2 H -0.0640 0.7542 0.2695 0.077 Uiso 1 calc . . R
O1 O 0.0158(4) 0.8823(3) 0.28695(19) 0.0835(14) Uani 1 d . . .
O11 O 0.2610(4) 0.4557(4) 0.4044(2) 0.0998(17) Uani 1 d . . .
C15 C 0.5380(5) 0.5795(4) 0.1206(2) 0.0566(15) Uani 1 d . . .
O16 O 0.6179(5) 0.3054(4) 0.25643(18) 0.0997(17) Uani 1 d . . .
N2 N 0.2239(4) 0.6934(4) 0.1711(2) 0.0672(14) Uani 1 d . . .
O15 O 0.7322(4) 0.3114(4) 0.4154(2) 0.0990(16) Uani 1 d . . .
O2 O 0.0630(4) 1.0428(3) 0.2184(2) 0.0865(14) Uani 1 d . . .
C18 C 0.5529(4) 0.3726(4) 0.1599(2) 0.0535(14) Uani 1 d . . .
H18 H 0.5582 0.3018 0.1733 0.064 Uiso 1 calc . . R
O8 O 0.0325(4) 0.4375(4) 0.11906(17) 0.0809(13) Uani 1 d . . .
C5 C 0.1552(5) 0.6165(5) 0.3567(2) 0.0651(17) Uani 1 d . . .
C56 C 0.2618(4) 0.4784(5) 0.2040(2) 0.0535(14) Uani 1 d . . .
O4 O 0.4108(4) 0.9107(3) 0.10084(18) 0.0844(14) Uani 1 d . . .
C37 C 0.6882(4) 0.0453(4) 0.4770(2) 0.0537(14) Uani 1 d . . .
H37 H 0.7279 -0.0156 0.5018 0.064 Uiso 1 calc . . R
C19 C 0.5986(4) 0.4277(4) 0.1830(2) 0.0543(14) Uani 1 d . . .
F6 F 0.5260(6) 0.6294(4) 0.3549(2) 0.149(2) Uani 1 d . . .
C30 C 0.3503(5) 0.3883(5) 0.4300(2) 0.0676(17) Uani 1 d . . .
O13 O 0.6321(5) -0.0775(4) 0.4448(2) 0.0961(16) Uani 1 d . . .
O12 O 0.5130(5) 0.0927(4) 0.4409(2) 0.1061(18) Uani 1 d . . .
C57 C 0.3081(5) 0.5379(5) 0.2256(2) 0.0573(15) Uani 1 d . . .
H57 H 0.3542 0.5043 0.2521 0.069 Uiso 1 calc . . R
O3 O 0.1928(4) 1.0842(4) 0.1280(2) 0.0897(14) Uani 1 d . . .
C20 C 0.5912(4) 0.5327(4) 0.1635(2) 0.0556(14) Uani 1 d . . .
H20 H 0.6225 0.5708 0.1797 0.067 Uiso 1 calc . . R
C41 C 0.7793(4) 0.0839(4) 0.4424(2) 0.0556(14) Uani 1 d . . .
F5 F 0.4413(6) 0.7631(4) 0.2547(2) 0.152(2) Uani 1 d . . .
C43 C 0.7462(6) 0.2784(6) 0.4674(3) 0.0771(19) Uani 1 d . . .
C16 C 0.4901(5) 0.5245(5) 0.0971(2) 0.0585(15) Uani 1 d . . .
H16 H 0.4522 0.5580 0.0681 0.070 Uiso 1 calc . . R
C1 C 0.0471(5) 0.7754(5) 0.3073(2) 0.0644(16) Uani 1 d . . .
C45 C 0.7396(4) 0.1436(5) 0.39263(19) 0.0523(14) Uani 1 d . . .
C33 C 0.5334(4) 0.2351(4) 0.47868(19) 0.0477(13) Uani 1 d . . .
C40 C 0.7500(5) 0.1660(4) 0.4831(2) 0.0552(14) Uani 1 d . . .
H40 H 0.8032 0.1313 0.5094 0.066 Uiso 1 calc . . R
C14 C 0.5621(6) 0.7452(5) 0.1230(3) 0.080(2) Uani 1 d . . .
H14A H 0.6463 0.7081 0.1227 0.096 Uiso 1 calc . . R
H14B H 0.5245 0.7546 0.1592 0.096 Uiso 1 calc . . R
N3 N 0.2012(4) 0.3546(6) 0.5828(2) 0.0854(18) Uani 1 d . . .
O7 O 0.2545(5) 0.3394(5) 0.06354(19) 0.0987(16) Uani 1 d . . .
C53 C 0.2874(5) 0.3629(5) 0.2180(2) 0.0607(15) Uani 1 d . . .
C6 C 0.1282(5) 0.7246(5) 0.3400(2) 0.0621(16) Uani 1 d . . .
H6 H 0.1653 0.7641 0.3509 0.075 Uiso 1 calc . . R
N1 N 0.3330(5) 0.1434(5) 0.2455(3) 0.0859(18) Uani 1 d . . .
C59 C 0.1772(5) 0.6396(5) 0.1509(3) 0.0707(18) Uani 1 d . . .
H59 H 0.1302 0.6765 0.1250 0.085 Uiso 1 calc . . R
C50 C 0.6537(5) 0.3816(5) 0.2310(2) 0.0715(18) Uani 1 d . . .
H50 H 0.7066 0.4034 0.2419 0.086 Uiso 1 calc . . R
C36 C 0.6192(6) 0.0115(6) 0.4506(3) 0.0731(18) Uani 1 d . . .
C48 C 0.6582(6) 0.2545(6) 0.3015(2) 0.0703(18) Uani 1 d . . .
C38 C 0.6335(4) 0.1535(4) 0.50391(19) 0.0506(14) Uani 1 d . . .
C29 C 0.2437(5) 0.5652(5) 0.3922(3) 0.0742(19) Uani 1 d . . .
H29A H 0.3169 0.5693 0.3754 0.089 Uiso 1 calc . . R
H29B H 0.2177 0.6057 0.4240 0.089 Uiso 1 calc . . R
C28 C -0.0104(5) 0.4476(5) 0.3020(2) 0.0680(17) Uani 1 d . . .
H28A H -0.0207 0.4324 0.3398 0.082 Uiso 1 calc . . R
H28B H 0.0712 0.4054 0.2883 0.082 Uiso 1 calc . . R
C31 C 0.4067(6) 0.4239(5) 0.4561(4) 0.107(3) Uani 1 d . . .
H31 H 0.3853 0.5002 0.4580 0.128 Uiso 1 calc . . R
C7 C 0.0746(6) 0.9441(5) 0.2986(3) 0.0758(18) Uani 1 d . . .
H7A H 0.1581 0.9066 0.2868 0.091 Uiso 1 calc . . R
H7B H 0.0628 0.9512 0.3362 0.091 Uiso 1 calc . . R
C25 C -0.0841(6) 0.4733(6) 0.1402(3) 0.088(2) Uani 1 d . . .
H25A H -0.1107 0.4146 0.1387 0.106 Uiso 1 calc . . R
H25B H -0.1304 0.5386 0.1197 0.106 Uiso 1 calc . . R
C26 C -0.1017(6) 0.5018(5) 0.1954(3) 0.079(2) Uani 1 d . . .
H26 H -0.1368 0.5736 0.2076 0.095 Uiso 1 calc . . R
C60 C 0.1934(5) 0.5360(6) 0.1655(2) 0.0709(17) Uani 1 d . . .
H60 H 0.1584 0.5008 0.1498 0.085 Uiso 1 calc . . R
F1 F 0.3642(4) 0.7567(5) 0.3339(3) 0.156(2) Uani 1 d . . .
C52 C 0.3375(6) 0.3101(6) 0.2625(3) 0.082(2) Uani 1 d . . .
H52 H 0.3554 0.3500 0.2841 0.098 Uiso 1 calc . . R
C24 C 0.0521(6) 0.4202(6) 0.0665(3) 0.082(2) Uani 1 d . . .
H24A H -0.0094 0.4789 0.0493 0.098 Uiso 1 calc . . R
H24B H 0.0504 0.3490 0.0619 0.098 Uiso 1 calc . . R
C58 C 0.2871(5) 0.6428(5) 0.2086(2) 0.0701(17) Uani 1 d . . .
H58 H 0.3185 0.6820 0.2239 0.084 Uiso 1 calc . . R
C34 C 0.4726(6) 0.2047(5) 0.4533(3) 0.086(2) Uani 1 d . . .
C67 C 0.1773(7) 0.4586(8) 0.5696(3) 0.097(2) Uani 1 d . . .
H67 H 0.2149 0.4946 0.5830 0.117 Uiso 1 calc . . R
C44 C 0.7281(7) 0.2457(5) 0.3790(3) 0.083(2) Uani 1 d . . .
C65 C 0.0432(5) 0.4680(5) 0.5169(2) 0.0672(17) Uani 1 d . . .
F3 F 0.6087(4) 0.6342(5) 0.2757(3) 0.164(3) Uani 1 d . . .
C27 C -0.0851(6) 0.4134(5) 0.2784(3) 0.0757(18) Uani 1 d . . .
H27A H -0.0810 0.3416 0.2948 0.091 Uiso 1 calc . . R
H27B H -0.1656 0.4674 0.2861 0.091 Uiso 1 calc . . R
C13 C 0.5313(6) 0.8551(5) 0.0938(3) 0.082(2) Uani 1 d . . .
H13A H 0.5659 0.8982 0.1068 0.099 Uiso 1 calc . . R
H13B H 0.5610 0.8452 0.0568 0.099 Uiso 1 calc . . R
C21 C 0.4154(6) 0.3981(6) 0.0484(2) 0.0783(19) Uani 1 d . . .
H21A H 0.4813 0.3952 0.0220 0.094 Uiso 1 calc . . R
H21B H 0.3566 0.4746 0.0488 0.094 Uiso 1 calc . . R
C62 C 0.2060(7) 0.8075(5) 0.1530(3) 0.100(2) Uani 1 d . . .
H62A H 0.1651 0.8291 0.1231 0.150 Uiso 1 calc . . GR
H62B H 0.2806 0.8123 0.1434 0.150 Uiso 1 calc . . GR
H62C H 0.1604 0.8568 0.1807 0.150 Uiso 1 calc . . GR
C8 C 0.0266(6) 1.0553(5) 0.2713(3) 0.0781(19) Uani 1 d . . .
H8A H -0.0584 1.0874 0.2785 0.094 Uiso 1 calc . . R
H8B H 0.0546 1.1051 0.2834 0.094 Uiso 1 calc . . R
C35 C 0.3822(6) 0.2763(6) 0.4289(3) 0.100(3) Uani 1 d . . .
H35 H 0.3422 0.2495 0.4114 0.121 Uiso 1 calc . . R
C47 C 0.6705(9) 0.1493(8) 0.3128(3) 0.127(4) Uani 1 d . . .
H47 H 0.6509 0.1128 0.2902 0.152 Uiso 1 calc . . R
C12 C 0.3745(7) 1.0141(6) 0.0744(3) 0.099(3) Uani 1 d . . .
H12A H 0.4115 1.0073 0.0381 0.119 Uiso 1 calc . . R
H12B H 0.3964 1.0638 0.0903 0.119 Uiso 1 calc . . R
C39 C 0.6057(6) 0.1440(6) 0.5621(2) 0.081(2) Uani 1 d . . .
H39A H 0.5464 0.1150 0.5716 0.121 Uiso 1 calc . . GR
H39B H 0.5777 0.2166 0.5757 0.121 Uiso 1 calc . . GR
H39C H 0.6752 0.0941 0.5766 0.121 Uiso 1 calc . . GR
C54 C 0.2634(6) 0.2986(6) 0.1890(3) 0.0804(19) Uani 1 d . . .
H54 H 0.2298 0.3302 0.1587 0.097 Uiso 1 calc . . R
C64 C 0.0685(7) 0.3591(7) 0.5325(4) 0.117(3) Uani 1 d . . .
H64 H 0.0311 0.3219 0.5199 0.140 Uiso 1 calc . . R
C46 C 0.7119(9) 0.0961(8) 0.3575(3) 0.122(3) Uani 1 d . . .
H46 H 0.7218 0.0217 0.3643 0.147 Uiso 1 calc . . R
C22 C 0.3658(6) 0.3221(6) 0.0366(3) 0.088(2) Uani 1 d . . .
H22A H 0.3622 0.3299 -0.0008 0.105 Uiso 1 calc . . R
H22B H 0.4190 0.2456 0.0447 0.105 Uiso 1 calc . . R
C42 C 0.9013(5) -0.0062(6) 0.4346(3) 0.087(2) Uani 1 d . . .
H42A H 0.9253 -0.0378 0.4681 0.130 Uiso 1 calc . . GR
H42B H 0.9541 0.0254 0.4157 0.130 Uiso 1 calc . . GR
H42C H 0.9027 -0.0638 0.4149 0.130 Uiso 1 calc . . GR
C32 C 0.4971(6) 0.3468(5) 0.4803(3) 0.100(3) Uani 1 d . . .
H32 H 0.5359 0.3729 0.4989 0.120 Uiso 1 calc . . R
C49 C 0.6926(8) 0.3011(6) 0.3339(3) 0.104(3) Uani 1 d . . .
H49 H 0.6921 0.3722 0.3253 0.125 Uiso 1 calc . . R
C51 C 0.3605(7) 0.2005(7) 0.2744(4) 0.099(2) Uani 1 d . . .
H51 H 0.3965 0.1650 0.3038 0.119 Uiso 1 calc . . R
C63 C 0.1457(8) 0.3042(7) 0.5655(4) 0.128(4) Uani 1 d . . .
H63 H 0.1604 0.2298 0.5763 0.154 Uiso 1 calc . . R
C55 C 0.2870(7) 0.1906(7) 0.2033(4) 0.094(2) Uani 1 d . . .
H55 H 0.2700 0.1486 0.1824 0.113 Uiso 1 calc . . R
C68 C 0.2847(6) 0.2921(7) 0.6195(4) 0.119(3) Uani 1 d . . .
H68A H 0.3552 0.3043 0.6089 0.178 Uiso 1 calc . . GR
H68B H 0.3028 0.2136 0.6195 0.178 Uiso 1 calc . . GR
H68C H 0.2507 0.3174 0.6542 0.178 Uiso 1 calc . . GR
C66 C 0.1002(7) 0.5155(7) 0.5372(3) 0.093(2) Uani 1 d . . .
H66 H 0.0852 0.5906 0.5282 0.112 Uiso 1 calc . . R
C23 C 0.1677(8) 0.4199(8) 0.0423(3) 0.114(3) Uani 1 d . . .
H23A H 0.1791 0.4103 0.0050 0.136 Uiso 1 calc . . R
H23B H 0.1685 0.4917 0.0467 0.136 Uiso 1 calc . . R
C10 C 0.0738(7) 1.1200(6) 0.1341(4) 0.105(3) Uani 1 d . . .
H10A H 0.0543 1.0634 0.1228 0.126 Uiso 1 calc . . R
H10B H 0.0412 1.1879 0.1121 0.126 Uiso 1 calc . . R
C11 C 0.2468(8) 1.0595(6) 0.0771(3) 0.108(3) Uani 1 d . . .
H11A H 0.2207 1.1269 0.0542 0.129 Uiso 1 calc . . R
H11B H 0.2249 1.0052 0.0651 0.129 Uiso 1 calc . . R
C61 C 0.3604(7) 0.0257(6) 0.2597(4) 0.123(3) Uani 1 d . . .
H61A H 0.4267 -0.0050 0.2784 0.184 Uiso 1 calc . . GR
H61B H 0.3785 -0.0139 0.2284 0.184 Uiso 1 calc . . GR
H61C H 0.2940 0.0182 0.2816 0.184 Uiso 1 calc . . GR
C9 C 0.0227(6) 1.1417(5) 0.1879(3) 0.091(2) Uani 1 d . . .
H9A H 0.0440 1.1964 0.1998 0.109 Uiso 1 calc . . R
H9B H -0.0621 1.1719 0.1909 0.109 Uiso 1 calc . . R
P3 P 0.12687(18) 0.17692(16) 0.39611(9) 0.0885(7) Uani 1 d . . .
F18 F 0.2634(4) 0.1238(4) 0.3914(3) 0.152(2) Uani 1 d . . .
F16 F 0.1245(5) 0.2956(4) 0.3961(2) 0.158(2) Uani 1 d . . .
F14 F 0.1333(4) 0.0592(4) 0.3957(3) 0.157(2) Uani 1 d . . .
F13 F 0.1415(5) 0.1919(5) 0.3349(2) 0.155(2) Uani 1 d . . .
F17 F -0.0040(4) 0.2298(5) 0.3948(3) 0.162(2) Uani 1 d . . .
F15 F 0.1207(9) 0.1672(6) 0.4542(2) 0.238(5) Uani 1 d . . .
P2 P -0.1020(2) 0.7950(2) 0.06749(10) 0.1089(8) Uani 1 d . . .
F12 F -0.0327(6) 0.8483(6) 0.0862(3) 0.192(3) Uani 1 d . . .
F8 F -0.0765(6) 0.8365(7) 0.0116(3) 0.202(3) Uani 1 d . . .
F10 F -0.1220(10) 0.7489(7) 0.1228(3) 0.245(5) Uani 1 d . . .
F9 F 0.0090(5) 0.6890(5) 0.0579(3) 0.194(3) Uani 1 d . . .
F7 F -0.2122(5) 0.9001(5) 0.0779(4) 0.194(3) Uani 1 d . . .
F11 F -0.1732(6) 0.7392(6) 0.0511(4) 0.210(3) Uani 1 d . . .
C3 C 0.0208(5) 0.6101(5) 0.3083(2) 0.0590(15) Uani 1 d . . .
C17 C 0.4982(5) 0.4217(5) 0.1164(2) 0.0552(14) Uani 1 d . . .
O18 O 0.7167(7) 0.3211(8) -0.0217(3) 0.186(4) Uani 1 d . . .
C73 C 0.7575(8) 0.2636(10) 0.0128(4) 0.128(4) Uani 1 d . . .
O17 O 0.5867(8) 0.0656(7) 0.2012(4) 0.193(4) Uani 1 d . . .
C70 C 0.6776(13) 0.0074(14) 0.2012(5) 0.154(4) Uani 1 d . . .
C74 C 0.8004(8) 0.3034(12) 0.0496(5) 0.175(5) Uani 1 d . . .
H74A H 0.8692 0.3145 0.0328 0.263 Uiso 1 calc . . GR
H74B H 0.8199 0.2493 0.0787 0.263 Uiso 1 calc . . GR
H74C H 0.7411 0.3732 0.0620 0.263 Uiso 1 calc . . GR
C69 C 0.7074(11) -0.1120(14) 0.2219(6) 0.215(7) Uani 1 d . . .
H69A H 0.7232 -0.1203 0.2573 0.323 Uiso 1 calc . . GR
H69B H 0.7754 -0.1608 0.2004 0.323 Uiso 1 calc . . GR
H69C H 0.6425 -0.1311 0.2213 0.323 Uiso 1 calc . . GR
C71 C 0.7813(11) 0.0279(14) 0.1855(6) 0.215(7) Uani 1 d . . .
H71A H 0.7712 0.0803 0.1556 0.322 Uiso 1 calc . . GR
H71B H 0.8468 -0.0412 0.1766 0.322 Uiso 1 calc . . GR
H71C H 0.7956 0.0582 0.2139 0.322 Uiso 1 calc . . GR
C72 C 0.761(3) 0.1554(14) 0.0201(8) 0.359(16) Uani 1 d . . .
H72A H 0.6954 0.1542 0.0075 0.538 Uiso 1 calc . . GR
H72B H 0.7587 0.1326 0.0569 0.538 Uiso 1 calc . . GR
H72C H 0.8327 0.1049 0.0011 0.538 Uiso 1 calc . . GR


_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 F4 1.584(4) . ?
P1 F2 1.589(4) . ?
P1 F6 1.553(5) . ?
P1 F5 1.558(5) . ?
P1 F1 1.565(5) . ?
P1 F3 1.535(5) . ?
O10 C28 1.441(7) . ?
O10 C3 1.376(7) . ?
O6 C21 1.418(7) . ?
O6 C17 1.363(7) . ?
O5 C15 1.361(6) . ?
O5 C14 1.427(8) . ?
O9 C26 1.391(7) . ?
O9 C27 1.399(8) . ?
O14 C43 1.143(7) . ?
C4 H4 0.9500 . ?
C4 C5 1.399(8) . ?
C4 C3 1.364(7) . ?
C2 H2 0.9500 . ?
C2 C1 1.373(8) . ?
C2 C3 1.381(8) . ?
O1 C1 1.383(7) . ?
O1 C7 1.431(7) . ?
O11 C30 1.368(6) . ?
O11 C29 1.395(7) . ?
C15 C20 1.381(7) . ?
C15 C16 1.400(8) . ?
O16 C50 1.350(7) . ?
O16 C48 1.373(7) . ?
N2 C59 1.326(8) . ?
N2 C58 1.334(8) . ?
N2 C62 1.479(8) . ?
O15 C43 1.414(8) . ?
O15 C44 1.409(8) . ?
O2 C8 1.404(8) . ?
O2 C9 1.410(7) . ?
C18 H18 0.9500 . ?
C18 C19 1.374(8) . ?
C18 C17 1.406(7) . ?
O8 C25 1.406(8) . ?
O8 C24 1.400(8) . ?
C5 C6 1.375(8) . ?
C5 C29 1.497(8) . ?
C56 C57 1.405(8) . ?
C56 C53 1.456(8) . ?
C56 C60 1.406(8) . ?
O4 C13 1.407(8) . ?
O4 C12 1.402(7) . ?
C37 H37 1.0000 . ?
C37 C41 1.580(8) . ?
C37 C36 1.464(9) . ?
C37 C38 1.530(7) . ?
C19 C20 1.409(8) . ?
C19 C50 1.506(7) . ?
C30 C31 1.342(9) . ?
C30 C35 1.386(9) . ?
O13 C36 1.163(7) . ?
O12 C36 1.397(7) . ?
O12 C34 1.431(8) . ?
C57 H57 0.9500 . ?
C57 C58 1.351(8) . ?
O3 C10 1.393(9) . ?
O3 C11 1.413(9) . ?
C20 H20 0.9500 . ?
C41 C45 1.509(7) . ?
C41 C40 1.528(8) . ?
C41 C42 1.532(8) . ?
C43 C40 1.497(9) . ?
C16 H16 0.9500 . ?
C16 C17 1.376(8) . ?
C1 C6 1.379(8) . ?
C45 C44 1.325(8) . ?
C45 C46 1.369(10) . ?
C33 C38 1.506(7) . ?
C33 C34 1.333(8) . ?
C33 C32 1.375(8) . ?
C40 H40 1.0000 . ?
C40 C38 1.578(8) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C13 1.504(9) . ?
N3 C67 1.313(9) . ?
N3 C63 1.341(10) . ?
N3 C68 1.494(9) . ?
O7 C22 1.423(8) . ?
O7 C23 1.344(9) . ?
C53 C52 1.411(9) . ?
C53 C54 1.384(8) . ?
C6 H6 0.9500 . ?
N1 C51 1.336(10) . ?
N1 C55 1.324(10) . ?
N1 C61 1.480(9) . ?
C59 H59 0.9500 . ?
C59 C60 1.334(8) . ?
C50 H50 0.9500 . ?
C48 C47 1.353(9) . ?
C48 C49 1.357(9) . ?
C38 C39 1.519(8) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 C27 1.486(9) . ?
C31 H31 0.9500 . ?
C31 C32 1.394(8) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.500(9) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C26 1.513(10) . ?
C26 H26 0.9500 . ?
C60 H60 0.9500 . ?
C52 H52 0.9500 . ?
C52 C51 1.380(10) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C23 1.515(11) . ?
C58 H58 0.9500 . ?
C34 C35 1.375(8) . ?
C67 H67 0.9500 . ?
C67 C66 1.351(10) . ?
C44 C49 1.371(9) . ?
C65 C65 1.467(12) 2_566 ?
C65 C64 1.382(10) . ?
C65 C66 1.368(9) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.504(10) . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C35 H35 0.9500 . ?
C47 H47 0.9500 . ?
C47 C46 1.375(9) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C11 1.496(11) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C54 H54 0.9500 . ?
C54 C55 1.368(10) . ?
C64 H64 0.9500 . ?
C64 C63 1.359(11) . ?
C46 H46 0.9500 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C32 H32 0.9500 . ?
C49 H49 0.9500 . ?
C51 H51 0.9500 . ?
C63 H63 0.9500 . ?
C55 H55 0.9500 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C66 H66 0.9500 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C9 1.466(11) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
P3 F18 1.593(5) . ?
P3 F16 1.582(5) . ?
P3 F14 1.550(5) . ?
P3 F13 1.595(6) . ?
P3 F17 1.545(5) . ?
P3 F15 1.517(6) . ?
P2 F12 1.535(7) . ?
P2 F8 1.540(6) . ?
P2 F10 1.535(7) . ?
P2 F9 1.550(6) . ?
P2 F7 1.540(6) . ?
P2 F11 1.553(7) . ?
O18 C73 1.170(10) . ?
C73 C74 1.459(15) . ?
C73 C72 1.422(17) . ?
O17 C70 1.108(12) . ?
C70 C69 1.535(18) . ?
C70 C71 1.459(16) . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
F4 P1 F2 179.7(3) . . ?
F6 P1 F4 90.0(2) . . ?
F6 P1 F2 90.3(3) . . ?
F6 P1 F5 176.8(4) . . ?
F6 P1 F1 89.4(4) . . ?
F5 P1 F4 90.7(3) . . ?
F5 P1 F2 89.0(3) . . ?
F5 P1 F1 87.6(4) . . ?
F1 P1 F4 89.2(3) . . ?
F1 P1 F2 90.8(3) . . ?
F3 P1 F4 90.5(3) . . ?
F3 P1 F2 89.5(3) . . ?
F3 P1 F6 89.8(4) . . ?
F3 P1 F5 93.3(4) . . ?
F3 P1 F1 179.1(4) . . ?
C3 O10 C28 117.8(4) . . ?
C17 O6 C21 117.3(5) . . ?
C15 O5 C14 117.5(5) . . ?
C26 O9 C27 115.7(5) . . ?
C5 C4 H4 120.6 . . ?
C3 C4 H4 120.6 . . ?
C3 C4 C5 118.8(5) . . ?
C1 C2 H2 120.2 . . ?
C1 C2 C3 119.6(5) . . ?
C3 C2 H2 120.2 . . ?
C1 O1 C7 118.2(5) . . ?
C30 O11 C29 119.7(5) . . ?
O5 C15 C20 124.7(6) . . ?
O5 C15 C16 114.6(5) . . ?
C20 C15 C16 120.7(5) . . ?
C50 O16 C48 119.6(5) . . ?
C59 N2 C58 118.7(5) . . ?
C59 N2 C62 121.2(6) . . ?
C58 N2 C62 120.1(6) . . ?
C44 O15 C43 125.3(5) . . ?
C8 O2 C9 114.0(5) . . ?
C19 C18 H18 120.2 . . ?
C19 C18 C17 119.7(5) . . ?
C17 C18 H18 120.2 . . ?
C24 O8 C25 112.9(5) . . ?
C4 C5 C29 122.0(5) . . ?
C6 C5 C4 120.3(5) . . ?
C6 C5 C29 117.7(6) . . ?
C57 C56 C53 122.8(5) . . ?
C57 C56 C60 115.6(5) . . ?
C60 C56 C53 121.5(6) . . ?
C12 O4 C13 111.9(5) . . ?
C41 C37 H37 109.1 . . ?
C36 C37 H37 109.1 . . ?
C36 C37 C41 117.3(5) . . ?
C36 C37 C38 120.4(5) . . ?
C38 C37 H37 109.1 . . ?
C38 C37 C41 90.5(4) . . ?
C18 C19 C20 120.6(5) . . ?
C18 C19 C50 122.2(5) . . ?
C20 C19 C50 117.2(5) . . ?
O11 C30 C35 116.7(5) . . ?
C31 C30 O11 124.2(6) . . ?
C31 C30 C35 119.1(5) . . ?
C36 O12 C34 123.7(5) . . ?
C56 C57 H57 120.0 . . ?
C58 C57 C56 120.1(5) . . ?
C58 C57 H57 120.0 . . ?
C10 O3 C11 113.6(7) . . ?
C15 C20 C19 119.0(5) . . ?
C15 C20 H20 120.5 . . ?
C19 C20 H20 120.5 . . ?
C45 C41 C37 112.7(4) . . ?
C45 C41 C40 110.1(4) . . ?
C45 C41 C42 112.9(5) . . ?
C40 C41 C37 86.1(4) . . ?
C40 C41 C42 118.2(5) . . ?
C42 C41 C37 114.2(5) . . ?
O14 C43 O15 116.7(6) . . ?
O14 C43 C40 127.9(6) . . ?
O15 C43 C40 114.0(6) . . ?
C15 C16 H16 120.1 . . ?
C17 C16 C15 119.8(5) . . ?
C17 C16 H16 120.1 . . ?
C2 C1 O1 115.0(5) . . ?
C2 C1 C6 120.3(6) . . ?
C6 C1 O1 124.7(6) . . ?
C44 C45 C41 123.6(5) . . ?
C44 C45 C46 114.1(5) . . ?
C46 C45 C41 122.4(6) . . ?
C34 C33 C38 122.5(5) . . ?
C34 C33 C32 114.8(5) . . ?
C32 C33 C38 122.7(5) . . ?
C41 C40 H40 108.7 . . ?
C41 C40 C38 90.6(4) . . ?
C43 C40 C41 120.0(5) . . ?
C43 C40 H40 108.7 . . ?
C43 C40 C38 118.7(5) . . ?
C38 C40 H40 108.7 . . ?
O5 C14 H14A 110.1 . . ?
O5 C14 H14B 110.1 . . ?
O5 C14 C13 108.0(6) . . ?
H14A C14 H14B 108.4 . . ?
C13 C14 H14A 110.1 . . ?
C13 C14 H14B 110.1 . . ?
C67 N3 C63 119.8(7) . . ?
C67 N3 C68 121.3(7) . . ?
C63 N3 C68 118.7(8) . . ?
C23 O7 C22 114.5(6) . . ?
C52 C53 C56 121.6(6) . . ?
C54 C53 C56 122.4(6) . . ?
C54 C53 C52 116.0(6) . . ?
C5 C6 C1 119.8(6) . . ?
C5 C6 H6 120.1 . . ?
C1 C6 H6 120.1 . . ?
C51 N1 C61 119.2(8) . . ?
C55 N1 C51 120.0(7) . . ?
C55 N1 C61 120.7(8) . . ?
N2 C59 H59 118.6 . . ?
N2 C59 C60 122.9(6) . . ?
C60 C59 H59 118.6 . . ?
O16 C50 C19 111.1(5) . . ?
O16 C50 H50 124.5 . . ?
C19 C50 H50 124.5 . . ?
O13 C36 C37 127.7(6) . . ?
O13 C36 O12 114.7(6) . . ?
O12 C36 C37 116.2(6) . . ?
C47 C48 O16 118.0(6) . . ?
C47 C48 C49 117.9(6) . . ?
C49 C48 O16 124.0(6) . . ?
C37 C38 C40 86.1(4) . . ?
C33 C38 C37 110.7(4) . . ?
C33 C38 C40 113.5(4) . . ?
C33 C38 C39 113.0(4) . . ?
C39 C38 C37 115.9(5) . . ?
C39 C38 C40 114.9(5) . . ?
O11 C29 C5 109.8(5) . . ?
O11 C29 H29A 109.7 . . ?
O11 C29 H29B 109.7 . . ?
C5 C29 H29A 109.7 . . ?
C5 C29 H29B 109.7 . . ?
H29A C29 H29B 108.2 . . ?
O10 C28 H28A 109.9 . . ?
O10 C28 H28B 109.9 . . ?
O10 C28 C27 109.1(5) . . ?
H28A C28 H28B 108.3 . . ?
C27 C28 H28A 109.9 . . ?
C27 C28 H28B 109.9 . . ?
C30 C31 H31 120.6 . . ?
C30 C31 C32 118.8(6) . . ?
C32 C31 H31 120.6 . . ?
O1 C7 H7A 110.2 . . ?
O1 C7 H7B 110.2 . . ?
O1 C7 C8 107.6(5) . . ?
H7A C7 H7B 108.5 . . ?
C8 C7 H7A 110.2 . . ?
C8 C7 H7B 110.2 . . ?
O8 C25 H25A 109.6 . . ?
O8 C25 H25B 109.6 . . ?
O8 C25 C26 110.5(6) . . ?
H25A C25 H25B 108.1 . . ?
C26 C25 H25A 109.6 . . ?
C26 C25 H25B 109.6 . . ?
O9 C26 C25 108.0(5) . . ?
O9 C26 H26 126.0 . . ?
C25 C26 H26 126.0 . . ?
C56 C60 H60 119.7 . . ?
C59 C60 C56 120.5(6) . . ?
C59 C60 H60 119.7 . . ?
C53 C52 H52 120.1 . . ?
C51 C52 C53 119.9(7) . . ?
C51 C52 H52 120.1 . . ?
O8 C24 H24A 109.6 . . ?
O8 C24 H24B 109.6 . . ?
O8 C24 C23 110.2(6) . . ?
H24A C24 H24B 108.1 . . ?
C23 C24 H24A 109.6 . . ?
C23 C24 H24B 109.6 . . ?
N2 C58 C57 122.3(6) . . ?
N2 C58 H58 118.8 . . ?
C57 C58 H58 118.8 . . ?
C33 C34 O12 120.3(5) . . ?
C33 C34 C35 124.4(6) . . ?
C35 C34 O12 114.2(6) . . ?
N3 C67 H67 119.4 . . ?
N3 C67 C66 121.2(8) . . ?
C66 C67 H67 119.4 . . ?
C45 C44 O15 119.9(5) . . ?
C45 C44 C49 124.4(6) . . ?
C49 C44 O15 114.7(6) . . ?
C64 C65 C65 123.4(8) . 2_566 ?
C66 C65 C65 121.1(8) . 2_566 ?
C66 C65 C64 115.4(6) . . ?
O9 C27 C28 114.9(6) . . ?
O9 C27 H27A 108.6 . . ?
O9 C27 H27B 108.6 . . ?
C28 C27 H27A 108.6 . . ?
C28 C27 H27B 108.6 . . ?
H27A C27 H27B 107.5 . . ?
O4 C13 C14 108.2(6) . . ?
O4 C13 H13A 110.1 . . ?
O4 C13 H13B 110.1 . . ?
C14 C13 H13A 110.1 . . ?
C14 C13 H13B 110.1 . . ?
H13A C13 H13B 108.4 . . ?
O6 C21 H21A 110.3 . . ?
O6 C21 H21B 110.3 . . ?
O6 C21 C22 107.2(6) . . ?
H21A C21 H21B 108.5 . . ?
C22 C21 H21A 110.3 . . ?
C22 C21 H21B 110.3 . . ?
N2 C62 H62A 109.5 . . ?
N2 C62 H62B 109.5 . . ?
N2 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
O2 C8 C7 108.0(5) . . ?
O2 C8 H8A 110.1 . . ?
O2 C8 H8B 110.1 . . ?
C7 C8 H8A 110.1 . . ?
C7 C8 H8B 110.1 . . ?
H8A C8 H8B 108.4 . . ?
C30 C35 H35 120.4 . . ?
C34 C35 C30 119.1(6) . . ?
C34 C35 H35 120.4 . . ?
C48 C47 H47 120.4 . . ?
C48 C47 C46 119.2(7) . . ?
C46 C47 H47 120.4 . . ?
O4 C12 H12A 110.0 . . ?
O4 C12 H12B 110.0 . . ?
O4 C12 C11 108.3(7) . . ?
H12A C12 H12B 108.4 . . ?
C11 C12 H12A 110.0 . . ?
C11 C12 H12B 110.0 . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C53 C54 H54 119.3 . . ?
C55 C54 C53 121.3(7) . . ?
C55 C54 H54 119.3 . . ?
C65 C64 H64 119.2 . . ?
C63 C64 C65 121.5(7) . . ?
C63 C64 H64 119.2 . . ?
C45 C46 C47 124.1(7) . . ?
C45 C46 H46 118.0 . . ?
C47 C46 H46 118.0 . . ?
O7 C22 C21 115.2(6) . . ?
O7 C22 H22A 108.5 . . ?
O7 C22 H22B 108.5 . . ?
C21 C22 H22A 108.5 . . ?
C21 C22 H22B 108.5 . . ?
H22A C22 H22B 107.5 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C33 C32 C31 123.7(6) . . ?
C33 C32 H32 118.1 . . ?
C31 C32 H32 118.1 . . ?
C48 C49 C44 120.0(6) . . ?
C48 C49 H49 120.0 . . ?
C44 C49 H49 120.0 . . ?
N1 C51 C52 121.3(7) . . ?
N1 C51 H51 119.3 . . ?
C52 C51 H51 119.3 . . ?
N3 C63 C64 120.1(8) . . ?
N3 C63 H63 119.9 . . ?
C64 C63 H63 119.9 . . ?
N1 C55 C54 121.5(8) . . ?
N1 C55 H55 119.3 . . ?
C54 C55 H55 119.3 . . ?
N3 C68 H68A 109.5 . . ?
N3 C68 H68B 109.5 . . ?
N3 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C67 C66 C65 121.8(8) . . ?
C67 C66 H66 119.1 . . ?
C65 C66 H66 119.1 . . ?
O7 C23 C24 111.9(7) . . ?
O7 C23 H23A 109.2 . . ?
O7 C23 H23B 109.2 . . ?
C24 C23 H23A 109.2 . . ?
C24 C23 H23B 109.2 . . ?
H23A C23 H23B 107.9 . . ?
O3 C10 H10A 109.4 . . ?
O3 C10 H10B 109.4 . . ?
O3 C10 C9 111.2(7) . . ?
H10A C10 H10B 108.0 . . ?
C9 C10 H10A 109.4 . . ?
C9 C10 H10B 109.4 . . ?
O3 C11 C12 110.4(7) . . ?
O3 C11 H11A 109.6 . . ?
O3 C11 H11B 109.6 . . ?
C12 C11 H11A 109.6 . . ?
C12 C11 H11B 109.6 . . ?
H11A C11 H11B 108.1 . . ?
N1 C61 H61A 109.5 . . ?
N1 C61 H61B 109.5 . . ?
N1 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
O2 C9 C10 109.0(6) . . ?
O2 C9 H9A 109.9 . . ?
O2 C9 H9B 109.9 . . ?
C10 C9 H9A 109.9 . . ?
C10 C9 H9B 109.9 . . ?
H9A C9 H9B 108.3 . . ?
F18 P3 F13 87.7(4) . . ?
F16 P3 F18 90.6(3) . . ?
F16 P3 F13 87.4(3) . . ?
F14 P3 F18 87.6(3) . . ?
F14 P3 F16 178.2(3) . . ?
F14 P3 F13 92.2(4) . . ?
F17 P3 F18 174.3(4) . . ?
F17 P3 F16 89.1(3) . . ?
F17 P3 F14 92.6(3) . . ?
F17 P3 F13 86.6(3) . . ?
F15 P3 F18 88.8(5) . . ?
F15 P3 F16 88.9(4) . . ?
F15 P3 F14 91.4(4) . . ?
F15 P3 F13 174.8(5) . . ?
F15 P3 F17 96.9(5) . . ?
F12 P2 F8 91.1(5) . . ?
F12 P2 F10 88.7(6) . . ?
F12 P2 F9 89.6(4) . . ?
F12 P2 F7 90.0(4) . . ?
F12 P2 F11 177.4(5) . . ?
F8 P2 F9 89.0(5) . . ?
F8 P2 F7 91.9(5) . . ?
F8 P2 F11 91.5(5) . . ?
F10 P2 F8 177.3(5) . . ?
F10 P2 F9 88.3(5) . . ?
F10 P2 F7 90.9(5) . . ?
F10 P2 F11 88.7(6) . . ?
F9 P2 F11 90.4(4) . . ?
F7 P2 F9 179.1(5) . . ?
F7 P2 F11 90.0(4) . . ?
O10 C3 C2 113.8(5) . . ?
C4 C3 O10 124.9(5) . . ?
C4 C3 C2 121.2(6) . . ?
O6 C17 C18 115.4(5) . . ?
O6 C17 C16 124.4(5) . . ?
C16 C17 C18 120.2(6) . . ?
O18 C73 C74 120.5(13) . . ?
O18 C73 C72 119.7(15) . . ?
C72 C73 C74 119.7(13) . . ?
O17 C70 C69 120.2(14) . . ?
O17 C70 C71 128.9(16) . . ?
C71 C70 C69 110.9(13) . . ?
C73 C74 H74A 109.5 . . ?
C73 C74 H74B 109.5 . . ?
C73 C74 H74C 109.5 . . ?
H74A C74 H74B 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C70 C69 H69A 109.5 . . ?
C70 C69 H69B 109.5 . . ?
C70 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C70 C71 H71A 109.5 . . ?
C70 C71 H71B 109.5 . . ?
C70 C71 H71C 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C73 C72 H72A 109.5 . . ?
C73 C72 H72B 109.5 . . ?
C73 C72 H72C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 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
O10 C28 C27 O9 75.2(7) . . . . ?
O6 C21 C22 O7 75.4(7) . . . . ?
O5 C15 C20 C19 178.9(5) . . . . ?
O5 C15 C16 C17 -179.3(5) . . . . ?
O5 C14 C13 O4 67.3(7) . . . . ?
O14 C43 C40 C41 -145.3(7) . . . . ?
O14 C43 C40 C38 105.3(8) . . . . ?
C4 C5 C6 C1 0.6(9) . . . . ?
C4 C5 C29 O11 0.3(8) . . . . ?
C2 C1 C6 C5 0.4(9) . . . . ?
O1 C1 C6 C5 -178.0(6) . . . . ?
O1 C7 C8 O2 -70.2(7) . . . . ?
O11 C30 C31 C32 -179.4(8) . . . . ?
O11 C30 C35 C34 179.0(7) . . . . ?
C15 O5 C14 C13 -176.8(5) . . . . ?
C15 C16 C17 O6 177.9(5) . . . . ?
C15 C16 C17 C18 0.9(8) . . . . ?
O16 C48 C47 C46 179.4(8) . . . . ?
O16 C48 C49 C44 177.8(7) . . . . ?
N2 C59 C60 C56 0.4(10) . . . . ?
O15 C43 C40 C41 20.5(8) . . . . ?
O15 C43 C40 C38 -88.8(7) . . . . ?
O15 C44 C49 C48 -163.8(7) . . . . ?
C18 C19 C20 C15 -0.4(8) . . . . ?
C18 C19 C50 O16 -21.0(8) . . . . ?
O8 C25 C26 O9 -72.3(7) . . . . ?
O8 C24 C23 O7 61.0(9) . . . . ?
C5 C4 C3 O10 -178.3(5) . . . . ?
C5 C4 C3 C2 0.7(9) . . . . ?
C56 C57 C58 N2 -0.7(9) . . . . ?
C56 C53 C52 C51 180.0(6) . . . . ?
C56 C53 C54 C55 -179.2(6) . . . . ?
O4 C12 C11 O3 68.0(8) . . . . ?
C37 C41 C45 C44 120.9(7) . . . . ?
C37 C41 C45 C46 -58.9(8) . . . . ?
C37 C41 C40 C43 -143.2(5) . . . . ?
C37 C41 C40 C38 -19.0(3) . . . . ?
C19 C18 C17 O6 -177.5(5) . . . . ?
C19 C18 C17 C16 -0.3(8) . . . . ?
C30 O11 C29 C5 170.2(6) . . . . ?
C30 C31 C32 C33 0.6(14) . . . . ?
O12 C34 C35 C30 -167.9(7) . . . . ?
C57 C56 C53 C52 15.5(8) . . . . ?
C57 C56 C53 C54 -165.2(6) . . . . ?
C57 C56 C60 C59 1.0(8) . . . . ?
O3 C10 C9 O2 -63.4(9) . . . . ?
C20 C15 C16 C17 -1.4(8) . . . . ?
C20 C19 C50 O16 156.4(6) . . . . ?
C41 C37 C36 O13 101.2(8) . . . . ?
C41 C37 C36 O12 -93.5(7) . . . . ?
C41 C37 C38 C33 94.7(5) . . . . ?
C41 C37 C38 C40 -19.0(4) . . . . ?
C41 C37 C38 C39 -134.9(5) . . . . ?
C41 C45 C44 O15 -12.1(10) . . . . ?
C41 C45 C44 C49 179.7(7) . . . . ?
C41 C45 C46 C47 177.0(8) . . . . ?
C41 C40 C38 C37 19.7(4) . . . . ?
C41 C40 C38 C33 -91.2(5) . . . . ?
C41 C40 C38 C39 136.5(5) . . . . ?
C43 O15 C44 C45 -1.0(11) . . . . ?
C43 O15 C44 C49 168.3(7) . . . . ?
C43 C40 C38 C37 144.9(5) . . . . ?
C43 C40 C38 C33 34.0(7) . . . . ?
C43 C40 C38 C39 -98.3(6) . . . . ?
C16 C15 C20 C19 1.1(8) . . . . ?
C1 C2 C3 O10 179.4(5) . . . . ?
C1 C2 C3 C4 0.3(9) . . . . ?
C1 O1 C7 C8 178.9(5) . . . . ?
C45 C41 C40 C43 -30.4(7) . . . . ?
C45 C41 C40 C38 93.7(5) . . . . ?
C45 C44 C49 C48 5.0(14) . . . . ?
C33 C34 C35 C30 0.0(13) . . . . ?
C40 C41 C45 C44 26.6(8) . . . . ?
C40 C41 C45 C46 -153.3(7) . . . . ?
C14 O5 C15 C20 -2.8(8) . . . . ?
C14 O5 C15 C16 175.1(5) . . . . ?
N3 C67 C66 C65 0.3(13) . . . . ?
C53 C56 C57 C58 175.6(5) . . . . ?
C53 C56 C60 C59 -175.5(6) . . . . ?
C53 C52 C51 N1 -2.1(11) . . . . ?
C53 C54 C55 N1 0.5(11) . . . . ?
C6 C5 C29 O11 -179.2(6) . . . . ?
C59 N2 C58 C57 2.1(9) . . . . ?
C50 O16 C48 C47 -148.0(8) . . . . ?
C50 O16 C48 C49 28.1(11) . . . . ?
C50 C19 C20 C15 -177.9(5) . . . . ?
C36 C37 C41 C45 34.5(7) . . . . ?
C36 C37 C41 C40 144.7(5) . . . . ?
C36 C37 C41 C42 -96.0(6) . . . . ?
C36 C37 C38 C33 -27.8(7) . . . . ?
C36 C37 C38 C40 -141.5(5) . . . . ?
C36 C37 C38 C39 102.6(6) . . . . ?
C36 O12 C34 C33 -4.9(11) . . . . ?
C36 O12 C34 C35 163.5(7) . . . . ?
C48 O16 C50 C19 -179.5(6) . . . . ?
C48 C47 C46 C45 1.6(16) . . . . ?
C38 C37 C41 C45 -90.6(5) . . . . ?
C38 C37 C41 C40 19.6(4) . . . . ?
C38 C37 C41 C42 138.9(5) . . . . ?
C38 C37 C36 O13 -150.5(7) . . . . ?
C38 C37 C36 O12 14.9(8) . . . . ?
C38 C33 C34 O12 -11.4(10) . . . . ?
C38 C33 C34 C35 -178.6(7) . . . . ?
C38 C33 C32 C31 178.3(7) . . . . ?
C29 O11 C30 C31 17.7(11) . . . . ?
C29 O11 C30 C35 -163.0(7) . . . . ?
C29 C5 C6 C1 -179.9(6) . . . . ?
C28 O10 C3 C4 -6.1(9) . . . . ?
C28 O10 C3 C2 174.8(5) . . . . ?
C31 C30 C35 C34 -1.6(12) . . . . ?
C7 O1 C1 C2 -175.7(5) . . . . ?
C7 O1 C1 C6 2.8(9) . . . . ?
C25 O8 C24 C23 160.9(6) . . . . ?
C26 O9 C27 C28 -83.2(7) . . . . ?
C60 C56 C57 C58 -0.9(8) . . . . ?
C60 C56 C53 C52 -168.2(6) . . . . ?
C60 C56 C53 C54 11.2(8) . . . . ?
C52 C53 C54 C55 0.2(9) . . . . ?
C24 O8 C25 C26 -174.2(6) . . . . ?
C58 N2 C59 C60 -2.0(9) . . . . ?
C34 O12 C36 C37 2.8(10) . . . . ?
C34 O12 C36 O13 170.0(7) . . . . ?
C34 C33 C38 C37 26.4(8) . . . . ?
C34 C33 C38 C40 121.2(7) . . . . ?
C34 C33 C38 C39 -105.6(7) . . . . ?
C34 C33 C32 C31 -2.1(12) . . . . ?
C67 N3 C63 C64 2.9(14) . . . . ?
C44 O15 C43 O14 164.0(7) . . . . ?
C44 O15 C43 C40 -3.5(9) . . . . ?
C44 C45 C46 C47 -2.9(13) . . . . ?
C65 C65 C64 C63 -177.2(9) 2_566 . . . ?
C65 C65 C66 C67 177.9(8) 2_566 . . . ?
C65 C64 C63 N3 -1.4(15) . . . . ?
C27 O9 C26 C25 -168.5(6) . . . . ?
C13 O4 C12 C11 171.2(6) . . . . ?
C21 O6 C17 C18 -168.2(5) . . . . ?
C21 O6 C17 C16 14.6(8) . . . . ?
C62 N2 C59 C60 178.6(6) . . . . ?
C62 N2 C58 C57 -178.5(6) . . . . ?
C8 O2 C9 C10 175.3(7) . . . . ?
C35 C30 C31 C32 1.3(13) . . . . ?
C47 C48 C49 C44 -6.1(13) . . . . ?
C12 O4 C13 C14 -179.4(6) . . . . ?
C54 C53 C52 C51 0.6(9) . . . . ?
C64 C65 C66 C67 1.1(11) . . . . ?
C46 C45 C44 O15 167.9(7) . . . . ?
C46 C45 C44 C49 -0.4(12) . . . . ?
C22 O7 C23 C24 169.2(6) . . . . ?
C42 C41 C45 C44 -107.9(7) . . . . ?
C42 C41 C45 C46 72.2(9) . . . . ?
C42 C41 C40 C43 101.4(6) . . . . ?
C42 C41 C40 C38 -134.5(5) . . . . ?
C32 C33 C38 C37 -154.0(6) . . . . ?
C32 C33 C38 C40 -59.2(7) . . . . ?
C32 C33 C38 C39 74.1(8) . . . . ?
C32 C33 C34 O12 168.9(7) . . . . ?
C32 C33 C34 C35 1.7(12) . . . . ?
C49 C48 C47 C46 3.0(14) . . . . ?
C51 N1 C55 C54 -1.9(11) . . . . ?
C63 N3 C67 C66 -2.3(13) . . . . ?
C55 N1 C51 C52 2.7(11) . . . . ?
C68 N3 C67 C66 -178.7(7) . . . . ?
C68 N3 C63 C64 179.4(8) . . . . ?
C66 C65 C64 C63 -0.5(13) . . . . ?
C23 O7 C22 C21 82.6(8) . . . . ?
C10 O3 C11 C12 -175.9(6) . . . . ?
C11 O3 C10 C9 178.6(6) . . . . ?
C61 N1 C51 C52 179.5(7) . . . . ?
C61 N1 C55 C54 -178.7(7) . . . . ?
C9 O2 C8 C7 179.3(6) . . . . ?
C3 O10 C28 C27 -179.0(5) . . . . ?
C3 C4 C5 C6 -1.1(9) . . . . ?
C3 C4 C5 C29 179.4(6) . . . . ?
C3 C2 C1 O1 177.7(5) . . . . ?
C3 C2 C1 C6 -0.8(9) . . . . ?
C17 O6 C21 C22 -179.0(5) . . . . ?
C17 C18 C19 C20 0.0(8) . . . . ?
C17 C18 C19 C50 177.3(5) . . . . ?

