# Electronic Supplementary Material (ESI) for ChemComm.
# 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 
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data_mx3910
_database_code_depnum_ccdc_archive 'CCDC 1427832'
_audit_update_record             
;
2015-09-28 deposited with the CCDC.
2015-11-02 downloaded from the CCDC.
;
_audit_creation_date             2015-07-07
_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         
'C68 H76 O16, 2(C10 H9 N2), 2(F6 P), 4(C2 H3 N), 2(H2 O)'
_chemical_formula_sum            'C96 H110 F12 N8 O18 P2'
_chemical_formula_weight         1953.85
_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'
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'

_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                   12.010(2)
_cell_length_b                   13.437(3)
_cell_length_c                   16.320(3)
_cell_angle_alpha                106.161(3)
_cell_angle_beta                 102.667(3)
_cell_angle_gamma                98.0070(10)
_cell_volume                     2411.1(8)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    8322
_cell_measurement_temperature    173.1500
_cell_measurement_theta_max      27.4848
_cell_measurement_theta_min      1.6152
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.139
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7514
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrystalClear (Rigaku Inc., 2007)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.346
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1024
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.16
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0402
_diffrn_reflns_av_unetI/netI     0.0343
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            31774
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         27.484
_diffrn_reflns_theta_min         1.615
_diffrn_ambient_temperature      173.1500
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details      
;
scan:
	Number of images: 360
	           Slice: -110.0000 - 70.0000
	     Image width: 0.5000
	        Exp time: 6.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 45.0000
	             Phi: 0.0000
	             XTD: 40.0300
	          2theta: -20.7292
scan:
	Number of images: 360
	           Slice: -110.0000 - 70.0000
	     Image width: 0.5000
	        Exp time: 6.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 45.0000
	             Phi: 180.0000
	             XTD: 40.0300
	          2theta: -20.7292
scan:
	Number of images: 344
	           Slice: -110.0000 - 62.0000
	     Image width: 0.5000
	        Exp time: 6.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 45.0000
	             Phi: 90.0000
	             XTD: 40.0300
	          2theta: -20.7292
;
_diffrn_measurement_device       
;
Saturn724+ (2x2 bin mode)
;
_diffrn_measurement_device_details 
;
AFC10: Fixed Chi 2 circle
;
_diffrn_measurement_device_type  'MM007-HF CCD(Saturn 724+)'
_diffrn_measurement_method       'ω scans at fixed χ = 45°'
_diffrn_number_total             11027
_diffrn_orient_matrix_type       d*Trek
_diffrn_orient_matrix_UB_11      0.0075
_diffrn_orient_matrix_UB_12      0.0030
_diffrn_orient_matrix_UB_13      0.0870
_diffrn_orient_matrix_UB_21      -0.0178
_diffrn_orient_matrix_UB_22      -0.0743
_diffrn_orient_matrix_UB_23      0.0211
_diffrn_orient_matrix_UB_31      0.0562
_diffrn_orient_matrix_UB_32      -0.0320
_diffrn_orient_matrix_UB_33      0.0143
_diffrn_radiation_detector       CCD
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating Anode'
_diffrn_source_current           24.0000
_diffrn_source_power             1.2000
_diffrn_source_voltage           50.0000
_diffrn_special_details          
;
 ?
;
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10416
_reflns_number_total             11027
_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       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2007)'
_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    
;
????
;
_refine_diff_density_max         0.568
_refine_diff_density_min         -0.506
_refine_diff_density_rms         0.061
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.158
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     620
_refine_ls_number_reflns         11027
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0853
_refine_ls_R_factor_gt           0.0815
_refine_ls_restrained_S_all      1.158
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0547P)²+3.5486P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1908
_refine_ls_wR_factor_ref         0.1939
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2.a Free rotating group:
 O9(H9A,H9B)
2.b Secondary CH2 refined with riding coordinates:
 C15(H15A,H15B), C16(H16A,H16B), C17(H17A,H17B), C18(H18A,H18B), C19(H19A,
 H19B), C20(H20A,H20B), C29(H29A,H29B), C30(H30A,H30B), C31(H31A,H31B),
 C32(H32A,H32B), C33(H33A,H33B), C34(H34A,H34B)
2.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C11(H11), C14(H14), C22(H22), C25(H25),
 N1(H1), C35(H35), C36(H36), C38(H38), C39(H39), C41(H41), C42(H42), C43(H43),
 C44(H44)
2.d Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C28(H28A,H28B,H28C), C45(H45A,H45B,H45C), C47(H47A,H47B,H47C)
;
_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
O1 O 0.54147(18) 0.47287(15) 0.11723(14) 0.0359(4) Uani 1 1 d . . . . .
O2 O 0.6695(2) 0.68477(15) 0.16759(13) 0.0397(5) Uani 1 1 d . . . . .
O3 O 0.60097(18) 0.80615(14) 0.31875(12) 0.0324(4) Uani 1 1 d . . . . .
O4 O 0.50442(16) 0.85729(15) 0.46630(11) 0.0301(4) Uani 1 1 d . . . . .
O5 O 0.28652(16) 0.81521(16) 0.46105(11) 0.0315(4) Uani 1 1 d . . . . .
O6 O 0.10019(19) 0.74545(17) 0.29577(13) 0.0407(5) Uani 1 1 d . . . . .
O7 O 0.1923(2) 0.59455(17) 0.18136(14) 0.0418(5) Uani 1 1 d . . . . .
O8 O 0.32808(17) 0.43761(15) 0.12237(13) 0.0348(4) Uani 1 1 d . . . . .
C1 C 0.5407(2) 0.04777(19) 0.15040(15) 0.0263(5) Uani 1 1 d . . . . .
C2 C 0.4219(2) 0.02332(19) 0.14741(16) 0.0262(5) Uani 1 1 d . . . . .
C3 C 0.3523(3) -0.0733(2) 0.09116(17) 0.0315(5) Uani 1 1 d . . . . .
H3 H 0.2737 -0.0897 0.0890 0.038 Uiso 1 1 calc R . . . .
C4 C 0.4005(3) -0.1456(2) 0.03788(17) 0.0368(6) Uani 1 1 d . . . . .
H4 H 0.3540 -0.2107 0.0006 0.044 Uiso 1 1 calc R . . . .
C5 C 0.5172(3) -0.1211(2) 0.04025(17) 0.0355(6) Uani 1 1 d . . . . .
H5 H 0.5486 -0.1694 0.0041 0.043 Uiso 1 1 calc R . . . .
C6 C 0.5879(3) -0.0241(2) 0.09675(16) 0.0301(5) Uani 1 1 d . . . . .
H6 H 0.6663 -0.0078 0.0983 0.036 Uiso 1 1 calc R . . . .
C7 C 0.6064(2) 0.15680(19) 0.21548(16) 0.0246(5) Uani 1 1 d . . . . .
C8 C 0.7349(2) 0.1825(2) 0.21891(18) 0.0304(5) Uani 1 1 d . . . . .
H8A H 0.7726 0.1300 0.2358 0.046 Uiso 1 1 calc GR . . . .
H8B H 0.7710 0.2511 0.2616 0.046 Uiso 1 1 calc GR . . . .
H8C H 0.7423 0.1827 0.1616 0.046 Uiso 1 1 calc GR . . . .
C9 C 0.5364(2) 0.23454(19) 0.18794(15) 0.0246(5) Uani 1 1 d . . . . .
C10 C 0.4191(2) 0.21151(19) 0.18463(15) 0.0250(5) Uani 1 1 d . . . . .
C11 C 0.3453(2) 0.2761(2) 0.16148(16) 0.0270(5) Uani 1 1 d . . . . .
H11 H 0.2665 0.2599 0.1588 0.032 Uiso 1 1 calc R . . . .
C12 C 0.3907(2) 0.3651(2) 0.14230(16) 0.0285(5) Uani 1 1 d . . . . .
C13 C 0.5079(2) 0.38600(19) 0.14146(16) 0.0279(5) Uani 1 1 d . . . . .
C14 C 0.5815(2) 0.32188(19) 0.16574(16) 0.0259(5) Uani 1 1 d . . . . .
H14 H 0.6600 0.3370 0.1672 0.031 Uiso 1 1 calc R . . . .
C15 C 0.6569(3) 0.4943(2) 0.10791(19) 0.0353(6) Uani 1 1 d . . . . .
H15A H 0.6656 0.4399 0.0578 0.042 Uiso 1 1 calc R . . . .
H15B H 0.7138 0.4961 0.1609 0.042 Uiso 1 1 calc R . . . .
C16 C 0.6745(3) 0.6012(2) 0.09337(19) 0.0404(7) Uani 1 1 d . . . . .
H16A H 0.7498 0.6160 0.0817 0.048 Uiso 1 1 calc R . . . .
H16B H 0.6147 0.5986 0.0416 0.048 Uiso 1 1 calc R . . . .
C17 C 0.5545(3) 0.7004(2) 0.1671(2) 0.0443(7) Uani 1 1 d . . . . .
H17A H 0.5131 0.6460 0.1847 0.053 Uiso 1 1 calc R . . . .
H17B H 0.5116 0.6959 0.1080 0.053 Uiso 1 1 calc R . . . .
C18 C 0.5637(3) 0.8080(2) 0.23093(19) 0.0447(8) Uani 1 1 d . . . . .
H18A H 0.6191 0.8604 0.2212 0.054 Uiso 1 1 calc R . . . .
H18B H 0.4883 0.8276 0.2213 0.054 Uiso 1 1 calc R . . . .
C19 C 0.6214(3) 0.9093(2) 0.38049(17) 0.0327(6) Uani 1 1 d . . . . .
H19A H 0.5606 0.9452 0.3617 0.039 Uiso 1 1 calc R . . . .
H19B H 0.6959 0.9505 0.3830 0.039 Uiso 1 1 calc R . . . .
C20 C 0.6221(2) 0.9010(2) 0.47055(17) 0.0295(5) Uani 1 1 d . . . . .
H20A H 0.6734 0.8554 0.4857 0.035 Uiso 1 1 calc R . . . .
H20B H 0.6493 0.9705 0.5152 0.035 Uiso 1 1 calc R . . . .
C21 C 0.4820(2) 0.85229(19) 0.54407(16) 0.0252(5) Uani 1 1 d . . . . .
C22 C 0.5675(2) 0.87127(19) 0.62268(16) 0.0249(5) Uani 1 1 d . . . . .
H22 H 0.6462 0.8863 0.6246 0.030 Uiso 1 1 calc R . . . .
C23 C 0.5340(2) 0.86760(18) 0.69865(15) 0.0237(5) Uani 1 1 d . . . . .
C24 C 0.4162(2) 0.84404(18) 0.69550(15) 0.0233(5) Uani 1 1 d . . . . .
C25 C 0.3306(2) 0.82377(18) 0.61665(16) 0.0249(5) Uani 1 1 d . . . . .
H25 H 0.2521 0.8072 0.6146 0.030 Uiso 1 1 calc R . . . .
C26 C 0.3633(2) 0.82839(19) 0.54076(16) 0.0255(5) Uani 1 1 d . . . . .
C27 C 0.6179(2) 0.88838(19) 0.79058(15) 0.0243(5) Uani 1 1 d . . . . .
C28 C 0.7464(2) 0.9140(2) 0.79479(17) 0.0310(5) Uani 1 1 d . . . . .
H28A H 0.7631 0.9770 0.7789 0.047 Uiso 1 1 calc GR . . . .
H28B H 0.7649 0.8559 0.7542 0.047 Uiso 1 1 calc GR . . . .
H28C H 0.7926 0.9253 0.8539 0.047 Uiso 1 1 calc GR . . . .
C29 C 0.1654(2) 0.8053(2) 0.45789(18) 0.0340(6) Uani 1 1 d . . . . .
H29A H 0.1562 0.8564 0.5099 0.041 Uiso 1 1 calc R . . . .
H29B H 0.1328 0.7347 0.4571 0.041 Uiso 1 1 calc R . . . .
C30 C 0.1030(3) 0.8252(3) 0.37557(19) 0.0387(6) Uani 1 1 d . . . . .
H30A H 0.0235 0.8290 0.3774 0.046 Uiso 1 1 calc R . . . .
H30B H 0.1412 0.8933 0.3748 0.046 Uiso 1 1 calc R . . . .
C31 C 0.1895(3) 0.7731(3) 0.2567(2) 0.0457(7) Uani 1 1 d . . . . .
H31A H 0.2653 0.7765 0.2947 0.055 Uiso 1 1 calc R . . . .
H31B H 0.1883 0.8422 0.2494 0.055 Uiso 1 1 calc R . . . .
C32 C 0.1690(4) 0.6909(3) 0.1685(2) 0.0482(8) Uani 1 1 d . . . . .
H32A H 0.0887 0.6793 0.1342 0.058 Uiso 1 1 calc R . . . .
H32B H 0.2198 0.7150 0.1360 0.058 Uiso 1 1 calc R . . . .
C33 C 0.1593(3) 0.5096(2) 0.1003(2) 0.0404(7) Uani 1 1 d . . . . .
H33A H 0.1900 0.5315 0.0563 0.049 Uiso 1 1 calc R . . . .
H33B H 0.0748 0.4898 0.0783 0.049 Uiso 1 1 calc R . . . .
C34 C 0.2067(3) 0.4162(2) 0.1154(2) 0.0368(6) Uani 1 1 d . . . . .
H34A H 0.1939 0.4060 0.1694 0.044 Uiso 1 1 calc R . . . .
H34B H 0.1674 0.3523 0.0663 0.044 Uiso 1 1 calc R . . . .
N1 N 0.3397(2) 0.5019(2) 0.37810(18) 0.0415(6) Uani 1 1 d . . . . .
H1 H 0.2667 0.4976 0.3750 0.050 Uiso 1 1 calc R . . . .
N2 N 0.9216(2) 0.5214(2) 0.3671(2) 0.0479(7) Uani 1 1 d . . . . .
C35 C 0.8610(3) 0.5866(3) 0.3383(2) 0.0461(7) Uani 1 1 d . . . . .
H35 H 0.8957 0.6324 0.3131 0.055 Uiso 1 1 calc R . . . .
C36 C 0.7488(2) 0.5884(2) 0.3445(2) 0.0367(6) Uani 1 1 d . . . . .
H36 H 0.7085 0.6347 0.3238 0.044 Uiso 1 1 calc R . . . .
C37 C 0.6962(2) 0.5201(2) 0.38217(17) 0.0295(5) Uani 1 1 d . . . . .
C38 C 0.7617(3) 0.4551(2) 0.4143(2) 0.0390(6) Uani 1 1 d . . . . .
H38 H 0.7305 0.4102 0.4418 0.047 Uiso 1 1 calc R . . . .
C39 C 0.8738(3) 0.4573(3) 0.4053(2) 0.0483(8) Uani 1 1 d . . . . .
H39 H 0.9169 0.4129 0.4265 0.058 Uiso 1 1 calc R . . . .
C40 C 0.5729(2) 0.5148(2) 0.38426(16) 0.0276(5) Uani 1 1 d . . . . .
C41 C 0.5209(3) 0.6005(2) 0.3813(2) 0.0357(6) Uani 1 1 d . . . . .
H41 H 0.5644 0.6635 0.3814 0.043 Uiso 1 1 calc R . . . .
C42 C 0.4046(3) 0.5911(2) 0.3781(2) 0.0434(7) Uani 1 1 d . . . . .
H42 H 0.3700 0.6484 0.3759 0.052 Uiso 1 1 calc R . . . .
C43 C 0.3884(3) 0.4190(2) 0.38300(19) 0.0362(6) Uani 1 1 d . . . . .
H43 H 0.3429 0.3577 0.3843 0.043 Uiso 1 1 calc R . . . .
C44 C 0.5043(2) 0.4229(2) 0.38619(17) 0.0309(5) Uani 1 1 d . . . . .
H44 H 0.5368 0.3648 0.3896 0.037 Uiso 1 1 calc R . . . .
P1 P 0.92186(9) 0.80837(9) 0.59409(6) 0.0551(3) Uani 1 1 d . . . . .
F1 F 0.87260(19) 0.91017(19) 0.63217(16) 0.0663(6) Uani 1 1 d . . . . .
F2 F 0.7905(2) 0.74078(19) 0.5579(2) 0.0856(9) Uani 1 1 d . . . . .
F3 F 0.9088(2) 0.8302(2) 0.50360(15) 0.0670(6) Uani 1 1 d . . . . .
F4 F 0.9329(4) 0.7845(5) 0.6839(2) 0.170(2) Uani 1 1 d . . . . .
F5 F 1.0517(2) 0.8777(4) 0.62859(19) 0.1317(17) Uani 1 1 d . . . . .
F6 F 0.9693(3) 0.7065(3) 0.5533(3) 0.1209(14) Uani 1 1 d . . . . .
N3 N 1.1203(5) 0.6561(6) 0.9189(5) 0.136(3) Uani 1 1 d . . . . .
C45 C 1.0335(5) 0.8126(7) 0.8920(5) 0.131(3) Uani 1 1 d . . . . .
H45A H 0.9916 0.7954 0.8308 0.197 Uiso 1 1 calc GR . . . .
H45B H 1.0962 0.8730 0.9078 0.197 Uiso 1 1 calc GR . . . .
H45C H 0.9814 0.8286 0.9284 0.197 Uiso 1 1 calc GR . . . .
C46 C 1.0808(4) 0.7228(7) 0.9054(4) 0.106(2) Uani 1 1 d . . . . .
N4 N 1.0959(14) 1.1313(12) 0.9420(8) 0.380(12) Uani 1 1 d . . . . .
C47 C 1.1086(5) 1.1094(5) 0.7915(5) 0.112(2) Uani 1 1 d . . . . .
H47A H 1.0483 1.1360 0.7603 0.168 Uiso 1 1 calc GR . . . .
H47B H 1.1000 1.0353 0.7612 0.168 Uiso 1 1 calc GR . . . .
H47C H 1.1836 1.1474 0.7936 0.168 Uiso 1 1 calc GR . . . .
C48 C 1.0997(8) 1.1232(7) 0.8759(6) 0.145(3) Uani 1 1 d . . . . .
O9 O 0.1208(2) 0.5192(3) 0.3209(2) 0.0673(8) Uani 1 1 d . . . . .
H9A H 0.1195 0.5659 0.2949 0.101 Uiso 1 1 d G . . . .
H9B H 0.0659 0.5188 0.3460 0.101 Uiso 1 1 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 C13 1.370(3) . ?
O1 C15 1.426(3) . ?
O2 C16 1.423(3) . ?
O2 C17 1.425(4) . ?
O3 C18 1.413(3) . ?
O3 C19 1.420(3) . ?
O4 C20 1.432(3) . ?
O4 C21 1.371(3) . ?
O5 C26 1.369(3) . ?
O5 C29 1.430(3) . ?
O6 C30 1.428(3) . ?
O6 C31 1.420(4) . ?
O7 C32 1.423(3) . ?
O7 C33 1.419(4) . ?
O8 C12 1.376(3) . ?
O8 C34 1.419(3) . ?
C1 C2 1.405(4) . ?
C1 C6 1.385(3) . ?
C1 C7 1.530(3) . ?
C2 C3 1.387(4) . ?
C2 C27 1.537(3) 2_666 ?
C3 H3 0.9300 . ?
C3 C4 1.394(4) . ?
C4 H4 0.9300 . ?
C4 C5 1.383(4) . ?
C5 H5 0.9300 . ?
C5 C6 1.396(4) . ?
C6 H6 0.9300 . ?
C7 C8 1.518(3) . ?
C7 C9 1.530(3) . ?
C7 C24 1.538(3) 2_666 ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 C10 1.386(3) . ?
C9 C14 1.395(3) . ?
C10 C11 1.389(3) . ?
C10 C27 1.542(3) 2_666 ?
C11 H11 0.9300 . ?
C11 C12 1.389(4) . ?
C12 C13 1.400(4) . ?
C13 C14 1.388(4) . ?
C14 H14 0.9300 . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 C16 1.514(4) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 C18 1.502(4) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 C20 1.503(3) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 C22 1.390(3) . ?
C21 C26 1.402(3) . ?
C22 H22 0.9300 . ?
C22 C23 1.396(3) . ?
C23 C24 1.392(3) . ?
C23 C27 1.540(3) . ?
C24 C7 1.538(3) 2_666 ?
C24 C25 1.390(3) . ?
C25 H25 0.9300 . ?
C25 C26 1.393(3) . ?
C27 C2 1.537(3) 2_666 ?
C27 C10 1.542(3) 2_666 ?
C27 C28 1.515(3) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C29 C30 1.500(4) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C31 C32 1.496(4) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C33 C34 1.507(4) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
N1 H1 0.8600 . ?
N1 C42 1.336(4) . ?
N1 C43 1.341(4) . ?
N2 C35 1.333(4) . ?
N2 C39 1.334(5) . ?
C35 H35 0.9300 . ?
C35 C36 1.378(4) . ?
C36 H36 0.9300 . ?
C36 C37 1.393(4) . ?
C37 C38 1.388(4) . ?
C37 C40 1.481(4) . ?
C38 H38 0.9300 . ?
C38 C39 1.382(4) . ?
C39 H39 0.9300 . ?
C40 C41 1.392(4) . ?
C40 C44 1.398(4) . ?
C41 H41 0.9300 . ?
C41 C42 1.373(4) . ?
C42 H42 0.9300 . ?
C43 H43 0.9300 . ?
C43 C44 1.374(4) . ?
C44 H44 0.9300 . ?
P1 F1 1.588(2) . ?
P1 F2 1.599(3) . ?
P1 F3 1.563(2) . ?
P1 F4 1.568(3) . ?
P1 F5 1.592(3) . ?
P1 F6 1.587(3) . ?
N3 C46 1.122(8) . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C45 C46 1.452(10) . ?
N4 C48 1.065(12) . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
C47 C48 1.369(11) . ?
O9 H9A 0.8498 . ?
O9 H9B 0.8498 . ?

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
C13 O1 C15 118.4(2) . . ?
C16 O2 C17 114.0(2) . . ?
C18 O3 C19 110.8(2) . . ?
C21 O4 C20 117.05(19) . . ?
C26 O5 C29 117.5(2) . . ?
C31 O6 C30 113.4(2) . . ?
C33 O7 C32 111.8(2) . . ?
C12 O8 C34 117.6(2) . . ?
C2 C1 C7 114.0(2) . . ?
C6 C1 C2 120.0(2) . . ?
C6 C1 C7 126.0(2) . . ?
C1 C2 C27 114.0(2) . 2_666 ?
C3 C2 C1 119.8(2) . . ?
C3 C2 C27 126.2(2) . 2_666 ?
C2 C3 H3 120.1 . . ?
C2 C3 C4 119.9(3) . . ?
C4 C3 H3 120.1 . . ?
C3 C4 H4 119.9 . . ?
C5 C4 C3 120.3(3) . . ?
C5 C4 H4 119.9 . . ?
C4 C5 H5 119.9 . . ?
C4 C5 C6 120.2(2) . . ?
C6 C5 H5 119.9 . . ?
C1 C6 C5 119.8(3) . . ?
C1 C6 H6 120.1 . . ?
C5 C6 H6 120.1 . . ?
C1 C7 C24 104.55(19) . 2_666 ?
C8 C7 C1 113.8(2) . . ?
C8 C7 C9 114.3(2) . . ?
C8 C7 C24 114.1(2) . 2_666 ?
C9 C7 C1 104.7(2) . . ?
C9 C7 C24 104.29(18) . 2_666 ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C10 C9 C7 114.6(2) . . ?
C10 C9 C14 120.2(2) . . ?
C14 C9 C7 125.2(2) . . ?
C9 C10 C11 120.8(2) . . ?
C9 C10 C27 114.1(2) . 2_666 ?
C11 C10 C27 125.2(2) . 2_666 ?
C10 C11 H11 120.4 . . ?
C12 C11 C10 119.2(2) . . ?
C12 C11 H11 120.4 . . ?
O8 C12 C11 124.7(2) . . ?
O8 C12 C13 115.0(2) . . ?
C11 C12 C13 120.2(2) . . ?
O1 C13 C12 115.1(2) . . ?
O1 C13 C14 124.7(2) . . ?
C14 C13 C12 120.1(2) . . ?
C9 C14 H14 120.3 . . ?
C13 C14 C9 119.3(2) . . ?
C13 C14 H14 120.3 . . ?
O1 C15 H15A 110.4 . . ?
O1 C15 H15B 110.4 . . ?
O1 C15 C16 106.6(2) . . ?
H15A C15 H15B 108.6 . . ?
C16 C15 H15A 110.4 . . ?
C16 C15 H15B 110.4 . . ?
O2 C16 C15 112.5(2) . . ?
O2 C16 H16A 109.1 . . ?
O2 C16 H16B 109.1 . . ?
C15 C16 H16A 109.1 . . ?
C15 C16 H16B 109.1 . . ?
H16A C16 H16B 107.8 . . ?
O2 C17 H17A 110.0 . . ?
O2 C17 H17B 110.0 . . ?
O2 C17 C18 108.4(3) . . ?
H17A C17 H17B 108.4 . . ?
C18 C17 H17A 110.0 . . ?
C18 C17 H17B 110.0 . . ?
O3 C18 C17 109.5(2) . . ?
O3 C18 H18A 109.8 . . ?
O3 C18 H18B 109.8 . . ?
C17 C18 H18A 109.8 . . ?
C17 C18 H18B 109.8 . . ?
H18A C18 H18B 108.2 . . ?
O3 C19 H19A 109.8 . . ?
O3 C19 H19B 109.8 . . ?
O3 C19 C20 109.6(2) . . ?
H19A C19 H19B 108.2 . . ?
C20 C19 H19A 109.8 . . ?
C20 C19 H19B 109.8 . . ?
O4 C20 C19 106.9(2) . . ?
O4 C20 H20A 110.3 . . ?
O4 C20 H20B 110.3 . . ?
C19 C20 H20A 110.3 . . ?
C19 C20 H20B 110.3 . . ?
H20A C20 H20B 108.6 . . ?
O4 C21 C22 124.4(2) . . ?
O4 C21 C26 115.2(2) . . ?
C22 C21 C26 120.4(2) . . ?
C21 C22 H22 120.3 . . ?
C21 C22 C23 119.3(2) . . ?
C23 C22 H22 120.3 . . ?
C22 C23 C27 125.4(2) . . ?
C24 C23 C22 120.3(2) . . ?
C24 C23 C27 114.2(2) . . ?
C23 C24 C7 114.1(2) . 2_666 ?
C25 C24 C7 125.5(2) . 2_666 ?
C25 C24 C23 120.4(2) . . ?
C24 C25 H25 120.2 . . ?
C24 C25 C26 119.6(2) . . ?
C26 C25 H25 120.2 . . ?
O5 C26 C21 115.6(2) . . ?
O5 C26 C25 124.4(2) . . ?
C25 C26 C21 119.9(2) . . ?
C2 C27 C10 104.68(19) 2_666 2_666 ?
C2 C27 C23 104.15(19) 2_666 . ?
C23 C27 C10 104.03(19) . 2_666 ?
C28 C27 C2 114.0(2) . 2_666 ?
C28 C27 C10 114.1(2) . 2_666 ?
C28 C27 C23 114.7(2) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
O5 C29 H29A 110.0 . . ?
O5 C29 H29B 110.0 . . ?
O5 C29 C30 108.5(2) . . ?
H29A C29 H29B 108.4 . . ?
C30 C29 H29A 110.0 . . ?
C30 C29 H29B 110.0 . . ?
O6 C30 C29 113.4(2) . . ?
O6 C30 H30A 108.9 . . ?
O6 C30 H30B 108.9 . . ?
C29 C30 H30A 108.9 . . ?
C29 C30 H30B 108.9 . . ?
H30A C30 H30B 107.7 . . ?
O6 C31 H31A 110.0 . . ?
O6 C31 H31B 110.0 . . ?
O6 C31 C32 108.6(3) . . ?
H31A C31 H31B 108.3 . . ?
C32 C31 H31A 110.0 . . ?
C32 C31 H31B 110.0 . . ?
O7 C32 C31 109.3(3) . . ?
O7 C32 H32A 109.8 . . ?
O7 C32 H32B 109.8 . . ?
C31 C32 H32A 109.8 . . ?
C31 C32 H32B 109.8 . . ?
H32A C32 H32B 108.3 . . ?
O7 C33 H33A 109.8 . . ?
O7 C33 H33B 109.8 . . ?
O7 C33 C34 109.2(2) . . ?
H33A C33 H33B 108.3 . . ?
C34 C33 H33A 109.8 . . ?
C34 C33 H33B 109.8 . . ?
O8 C34 C33 107.9(2) . . ?
O8 C34 H34A 110.1 . . ?
O8 C34 H34B 110.1 . . ?
C33 C34 H34A 110.1 . . ?
C33 C34 H34B 110.1 . . ?
H34A C34 H34B 108.4 . . ?
C42 N1 H1 120.0 . . ?
C42 N1 C43 120.0(3) . . ?
C43 N1 H1 120.0 . . ?
C35 N2 C39 119.4(3) . . ?
N2 C35 H35 118.9 . . ?
N2 C35 C36 122.2(3) . . ?
C36 C35 H35 118.9 . . ?
C35 C36 H36 120.4 . . ?
C35 C36 C37 119.3(3) . . ?
C37 C36 H36 120.4 . . ?
C36 C37 C40 120.6(2) . . ?
C38 C37 C36 117.8(3) . . ?
C38 C37 C40 121.5(3) . . ?
C37 C38 H38 120.2 . . ?
C39 C38 C37 119.5(3) . . ?
C39 C38 H38 120.2 . . ?
N2 C39 C38 121.8(3) . . ?
N2 C39 H39 119.1 . . ?
C38 C39 H39 119.1 . . ?
C41 C40 C37 120.6(2) . . ?
C41 C40 C44 118.0(2) . . ?
C44 C40 C37 121.3(2) . . ?
C40 C41 H41 120.3 . . ?
C42 C41 C40 119.3(3) . . ?
C42 C41 H41 120.3 . . ?
N1 C42 C41 121.8(3) . . ?
N1 C42 H42 119.1 . . ?
C41 C42 H42 119.1 . . ?
N1 C43 H43 119.4 . . ?
N1 C43 C44 121.2(3) . . ?
C44 C43 H43 119.4 . . ?
C40 C44 H44 120.2 . . ?
C43 C44 C40 119.6(2) . . ?
C43 C44 H44 120.2 . . ?
F1 P1 F2 88.42(13) . . ?
F1 P1 F5 90.79(17) . . ?
F3 P1 F1 90.68(14) . . ?
F3 P1 F2 89.05(15) . . ?
F3 P1 F4 178.9(3) . . ?
F3 P1 F5 89.65(17) . . ?
F3 P1 F6 87.85(16) . . ?
F4 P1 F1 89.71(19) . . ?
F4 P1 F2 89.9(3) . . ?
F4 P1 F5 91.4(3) . . ?
F4 P1 F6 91.7(2) . . ?
F5 P1 F2 178.5(2) . . ?
F6 P1 F1 178.40(18) . . ?
F6 P1 F2 90.93(19) . . ?
F6 P1 F5 89.8(2) . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C46 C45 H45A 109.5 . . ?
C46 C45 H45B 109.5 . . ?
C46 C45 H45C 109.5 . . ?
N3 C46 C45 177.3(9) . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C48 C47 H47A 109.5 . . ?
C48 C47 H47B 109.5 . . ?
C48 C47 H47C 109.5 . . ?
N4 C48 C47 177.0(17) . . ?
H9A O9 H9B 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1 H1 O9 0.86 1.88 2.655(4) 149.0 .
O9 H9A O6 0.85 2.45 3.215(4) 149.7 .
O9 H9A O7 0.85 2.32 2.975(3) 134.6 .
O9 H9B N2 0.85 1.84 2.663(4) 162.0 1_455

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 C13 C14 C9 -179.1(2) . . . . ?
O1 C15 C16 O2 63.6(3) . . . . ?
O2 C17 C18 O3 -73.4(3) . . . . ?
O3 C19 C20 O4 -70.0(3) . . . . ?
O4 C21 C22 C23 177.7(2) . . . . ?
O4 C21 C26 O5 -1.1(3) . . . . ?
O4 C21 C26 C25 -178.5(2) . . . . ?
O5 C29 C30 O6 66.9(3) . . . . ?
O6 C31 C32 O7 -70.3(4) . . . . ?
O7 C33 C34 O8 -76.0(3) . . . . ?
O8 C12 C13 O1 -2.7(3) . . . . ?
O8 C12 C13 C14 176.1(2) . . . . ?
C1 C2 C3 C4 0.0(4) . . . . ?
C1 C7 C9 C10 54.8(3) . . . . ?
C1 C7 C9 C14 -124.1(2) . . . . ?
C2 C1 C6 C5 -0.5(4) . . . . ?
C2 C1 C7 C8 179.6(2) . . . . ?
C2 C1 C7 C9 -54.9(2) . . . . ?
C2 C1 C7 C24 54.5(3) . . . 2_666 ?
C2 C3 C4 C5 -0.6(4) . . . . ?
C3 C4 C5 C6 0.7(4) . . . . ?
C4 C5 C6 C1 -0.1(4) . . . . ?
C6 C1 C2 C3 0.5(3) . . . . ?
C6 C1 C2 C27 -178.9(2) . . . 2_666 ?
C6 C1 C7 C8 -0.9(3) . . . . ?
C6 C1 C7 C9 124.6(2) . . . . ?
C6 C1 C7 C24 -126.0(2) . . . 2_666 ?
C7 C1 C2 C3 -179.9(2) . . . . ?
C7 C1 C2 C27 0.6(3) . . . 2_666 ?
C7 C1 C6 C5 -180.0(2) . . . . ?
C7 C9 C10 C11 179.4(2) . . . . ?
C7 C9 C10 C27 0.0(3) . . . 2_666 ?
C7 C9 C14 C13 179.7(2) . . . . ?
C7 C24 C25 C26 179.2(2) 2_666 . . . ?
C8 C7 C9 C10 180.0(2) . . . . ?
C8 C7 C9 C14 1.0(3) . . . . ?
C9 C10 C11 C12 -0.6(4) . . . . ?
C10 C9 C14 C13 0.8(3) . . . . ?
C10 C11 C12 O8 -177.0(2) . . . . ?
C10 C11 C12 C13 3.6(4) . . . . ?
C11 C12 C13 O1 176.8(2) . . . . ?
C11 C12 C13 C14 -4.4(4) . . . . ?
C12 O8 C34 C33 175.8(2) . . . . ?
C12 C13 C14 C9 2.2(4) . . . . ?
C13 O1 C15 C16 -172.5(2) . . . . ?
C14 C9 C10 C11 -1.6(4) . . . . ?
C14 C9 C10 C27 179.0(2) . . . 2_666 ?
C15 O1 C13 C12 -175.0(2) . . . . ?
C15 O1 C13 C14 6.2(4) . . . . ?
C16 O2 C17 C18 -162.9(2) . . . . ?
C17 O2 C16 C15 -86.6(3) . . . . ?
C18 O3 C19 C20 161.6(3) . . . . ?
C19 O3 C18 C17 174.3(3) . . . . ?
C20 O4 C21 C22 -10.3(3) . . . . ?
C20 O4 C21 C26 168.3(2) . . . . ?
C21 O4 C20 C19 -173.7(2) . . . . ?
C21 C22 C23 C24 0.7(3) . . . . ?
C21 C22 C23 C27 -179.0(2) . . . . ?
C22 C21 C26 O5 177.5(2) . . . . ?
C22 C21 C26 C25 0.1(4) . . . . ?
C22 C23 C24 C7 -179.9(2) . . . 2_666 ?
C22 C23 C24 C25 0.1(3) . . . . ?
C22 C23 C27 C2 125.0(2) . . . 2_666 ?
C22 C23 C27 C10 -125.6(2) . . . 2_666 ?
C22 C23 C27 C28 -0.3(3) . . . . ?
C23 C24 C25 C26 -0.8(3) . . . . ?
C24 C7 C9 C10 -54.8(3) 2_666 . . . ?
C24 C7 C9 C14 126.3(2) 2_666 . . . ?
C24 C23 C27 C2 -54.8(3) . . . 2_666 ?
C24 C23 C27 C10 54.7(3) . . . 2_666 ?
C24 C23 C27 C28 179.9(2) . . . . ?
C24 C25 C26 O5 -176.5(2) . . . . ?
C24 C25 C26 C21 0.7(4) . . . . ?
C26 O5 C29 C30 162.9(2) . . . . ?
C26 C21 C22 C23 -0.8(4) . . . . ?
C27 C2 C3 C4 179.4(2) 2_666 . . . ?
C27 C10 C11 C12 178.7(2) 2_666 . . . ?
C27 C23 C24 C7 -0.2(3) . . . 2_666 ?
C27 C23 C24 C25 179.8(2) . . . . ?
C29 O5 C26 C21 -171.6(2) . . . . ?
C29 O5 C26 C25 5.7(4) . . . . ?
C30 O6 C31 C32 -172.9(2) . . . . ?
C31 O6 C30 C29 -96.8(3) . . . . ?
C32 O7 C33 C34 169.2(3) . . . . ?
C33 O7 C32 C31 172.0(3) . . . . ?
C34 O8 C12 C11 -4.2(4) . . . . ?
C34 O8 C12 C13 175.2(2) . . . . ?
N1 C43 C44 C40 0.0(4) . . . . ?
N2 C35 C36 C37 0.0(5) . . . . ?
C35 N2 C39 C38 1.3(5) . . . . ?
C35 C36 C37 C38 1.9(4) . . . . ?
C35 C36 C37 C40 -175.7(3) . . . . ?
C36 C37 C38 C39 -2.2(4) . . . . ?
C36 C37 C40 C41 -24.6(4) . . . . ?
C36 C37 C40 C44 153.2(3) . . . . ?
C37 C38 C39 N2 0.7(5) . . . . ?
C37 C40 C41 C42 176.2(3) . . . . ?
C37 C40 C44 C43 -176.3(2) . . . . ?
C38 C37 C40 C41 157.8(3) . . . . ?
C38 C37 C40 C44 -24.4(4) . . . . ?
C39 N2 C35 C36 -1.7(5) . . . . ?
C40 C37 C38 C39 175.4(3) . . . . ?
C40 C41 C42 N1 0.2(5) . . . . ?
C41 C40 C44 C43 1.5(4) . . . . ?
C42 N1 C43 C44 -1.4(5) . . . . ?
C43 N1 C42 C41 1.3(5) . . . . ?
C44 C40 C41 C42 -1.6(4) . . . . ?

_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_mx3807a_sq
_database_code_depnum_ccdc_archive 'CCDC 1427837'
_audit_update_record             
;
2015-09-28 deposited with the CCDC.
2015-11-02 downloaded from the CCDC.
;
_audit_creation_date             2015-06-09
_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         'C68 H76 O16, 2(C11 H10 N), 2(F6 P)'
_chemical_formula_sum            'C90 H96 F12 N2 O16 P2'
_chemical_formula_weight         1751.62
_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'
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'

_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                   13.799(3)
_cell_length_b                   15.700(3)
_cell_length_c                   22.416(5)
_cell_angle_alpha                104.60(3)
_cell_angle_beta                 96.36(3)
_cell_angle_gamma                107.93(3)
_cell_volume                     4376.8(18)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    14235
_cell_measurement_temperature    173.1500
_cell_measurement_theta_max      27.4507
_cell_measurement_theta_min      1.4303
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.141
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.5721
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrystalClear (Rigaku Inc., 2007)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.329
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       rod
_exptl_crystal_F_000             1832
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.06
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0833
_diffrn_reflns_av_unetI/netI     0.1211
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            32892
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        25.199
_diffrn_reflns_theta_max         25.199
_diffrn_reflns_theta_min         0.959
_diffrn_ambient_temperature      173.1500
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_details      
;
scan:
	Number of images: 360
	           Slice: -110.0000 - 70.0000
	     Image width: 0.5000
	        Exp time: 12.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 45.0000
	             Phi: 270.0000
	             XTD: 40.1988
	          2theta: -19.7696
scan:
	Number of images: 360
	           Slice: -110.0000 - 70.0000
	     Image width: 0.5000
	        Exp time: 12.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 45.0000
	             Phi: 90.0000
	             XTD: 40.1988
	          2theta: -19.7696
;
_diffrn_measurement_device       
;
Saturn724+ (2x2 bin mode)
;
_diffrn_measurement_device_details 
;
AFC10: Fixed Chi 2 circle
;
_diffrn_measurement_device_type  'MM007-HF CCD(Saturn 724+)'
_diffrn_measurement_method       'ω scans at fixed χ = 45°'
_diffrn_number_total             19551
_diffrn_orient_matrix_type       d*Trek
_diffrn_orient_matrix_UB_11      -0.0123
_diffrn_orient_matrix_UB_12      0.0649
_diffrn_orient_matrix_UB_13      0.0411
_diffrn_orient_matrix_UB_21      -0.0571
_diffrn_orient_matrix_UB_22      0.0335
_diffrn_orient_matrix_UB_23      -0.0235
_diffrn_orient_matrix_UB_31      -0.0362
_diffrn_orient_matrix_UB_32      -0.0126
_diffrn_orient_matrix_UB_33      0.0273
_diffrn_radiation_detector       CCD
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating Anode'
_diffrn_source_current           24.0000
_diffrn_source_power             1.2000
_diffrn_source_voltage           50.0000
_diffrn_special_details          
;
 ?
;
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9340
_reflns_number_total             15564
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2007)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'CIFTAB (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2014)'
_computing_structure_solution    
;
'SHELXT (Sheldrick, 2014)'
;
_refine_diff_density_max         0.767
_refine_diff_density_min         -0.587
_refine_diff_density_rms         0.085
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.673
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1103
_refine_ls_number_reflns         15564
_refine_ls_number_restraints     53
_refine_ls_R_factor_all          0.2537
_refine_ls_R_factor_gt           0.1931
_refine_ls_restrained_S_all      1.707
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3720
_refine_ls_wR_factor_ref         0.4032
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 P1-F6 = P1-F1 = P1-F3 = P1-F2 = P1-F4 = P1-F5
 1.55 with sigma of 0.01
 F6-F4
 2.2 with sigma of 0.02
 F2-F1
 2.2 with sigma of 0.02
3. Rigid bond restraints
 C7, C22
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C15, C16
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C42, C43
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
Uanis(P1) \\sim Ueq, Uanis(F1) \\sim Ueq, Uanis(F2) \\sim Ueq, Uanis(F3) \\sim
Ueq, Uanis(F4) \\sim Ueq, Uanis(F5) \\sim Ueq, Uanis(F6) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
5.a Secondary CH2 refined with riding coordinates:
 C23(H23A,H23B), C24(H24A,H24B), C25(H25A,H25B), C26(H26A,H26B), C27(H27A,
 H27B), C28(H28A,H28B), C29(H29A,H29B), C30(H30A,H30B), C31(H31A,H31B),
 C32(H32A,H32B), C33(H33A,H33B), C34(H34A,H34B), C57(H57A,H57B), C58(H58A,H58B),
  C59(H59A,H59B), C60(H60A,H60B), C61(H61A,H61B), C62(H62A,H62B), C63(H63A,
 H63B), C64(H64A,H64B), C65(H65A,H65B), C66(H66A,H66B), C67(H67A,H67B),
 C68(H68A,H68B)
5.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C5(H5), C12(H12), C13(H13), C14(H14), C15(H15), C17(H17), C20(H20),
 C36(H36), C39(H39), C45(H45), C48(H48), C50(H50), C51(H51), C52(H52), C53(H53),
  N1(H1), C69(H69), C70(H70), C72(H72), C73(H73), C75(H75), C76(H76), C77(H77),
 C78(H78), C79(H79), N2(H2A), C80(H80), C81(H81), C83(H83), C84(H84), C86(H86),
 C87(H87), C88(H88), C89(H89), C90(H90)
5.c Idealised Me refined as rotating group:
 C21(H21A,H21B,H21C), C22(H22A,H22B,H22C), C55(H55A,H55B,H55C), C56(H56A,H56B,
 H56C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
O1 O 0.3896(5) -0.4273(5) 0.3404(4) 0.115(3) Uani 1 1 d . . . . .
O2 O 0.4446(5) -0.3028(4) 0.2853(4) 0.089(2) Uani 1 1 d . . . . .
O3 O 0.6574(5) -0.1820(5) 0.2815(3) 0.098(2) Uani 1 1 d . . . . .
O4 O 0.8409(5) -0.0186(5) 0.2919(3) 0.0839(19) Uani 1 1 d . . . . .
O5 O 0.1104(5) -0.0642(4) 0.5756(3) 0.0754(18) Uani 1 1 d . . . . .
O6 O 0.1647(4) 0.0522(4) 0.5148(3) 0.0705(17) Uani 1 1 d . . . . .
O7 O 0.2681(4) 0.2597(4) 0.5582(3) 0.0724(17) Uani 1 1 d . . . . .
O8 O 0.4323(5) 0.4479(5) 0.5964(4) 0.096(2) Uani 1 1 d . . . . .
C1 C 0.3227(7) -0.3774(6) 0.3366(5) 0.075(3) Uani 1 1 d . . . . .
C2 C 0.2379(6) -0.3864(6) 0.3625(5) 0.073(3) Uani 1 1 d . . . . .
H2 H 0.2199 -0.4297 0.3847 0.087 Uiso 1 1 calc R . . . .
C3 C 0.1773(6) -0.3325(6) 0.3568(4) 0.062(2) Uani 1 1 d . . . . .
C4 C 0.2030(6) -0.2679(6) 0.3224(4) 0.063(2) Uani 1 1 d . . . . .
C5 C 0.2920(6) -0.2559(6) 0.2959(4) 0.064(2) Uani 1 1 d . . . . .
H5 H 0.3103 -0.2134 0.2731 0.077 Uiso 1 1 calc R . . . .
C6 C 0.3528(6) -0.3117(6) 0.3054(4) 0.067(3) Uani 1 1 d . . . . .
C7 C 0.1312(6) -0.2097(6) 0.3194(4) 0.063(2) Uani 1 1 d . U . . .
C8 C 0.1276(6) -0.1667(6) 0.3908(4) 0.061(2) Uani 1 1 d . . . . .
C9 C 0.1040(6) -0.2284(6) 0.4248(5) 0.059(2) Uani 1 1 d . . . . .
C10 C 0.0801(6) -0.3311(6) 0.3838(5) 0.075(3) Uani 1 1 d . . . . .
C11 C -0.0051(7) -0.3494(7) 0.3286(5) 0.079(3) Uani 1 1 d . . . . .
C12 C -0.1011(6) -0.4218(6) 0.3067(5) 0.091(4) Uani 1 1 d . . . . .
H12 H -0.1199 -0.4663 0.3280 0.110 Uiso 1 1 calc R . . . .
C13 C -0.1693(8) -0.4290(10) 0.2538(6) 0.116(5) Uani 1 1 d . . . . .
H13 H -0.2327 -0.4784 0.2397 0.139 Uiso 1 1 calc R . . . .
C14 C -0.1433(8) -0.3625(9) 0.2216(6) 0.103(4) Uani 1 1 d . . . . .
H14 H -0.1909 -0.3645 0.1880 0.124 Uiso 1 1 calc R . . . .
C15 C -0.0441(7) -0.2923(7) 0.2407(4) 0.087(3) Uani 1 1 d . U . . .
H15 H -0.0232 -0.2505 0.2177 0.105 Uiso 1 1 calc R . . . .
C16 C 0.0208(6) -0.2859(7) 0.2927(4) 0.068(3) Uani 1 1 d . U . . .
C17 C 0.0977(6) -0.1997(5) 0.4861(4) 0.060(2) Uani 1 1 d . . . . .
H17 H 0.0808 -0.2423 0.5089 0.072 Uiso 1 1 calc R . . . .
C18 C 0.1174(6) -0.1036(7) 0.5142(4) 0.063(2) Uani 1 1 d . . . . .
C19 C 0.1445(6) -0.0396(6) 0.4825(4) 0.055(2) Uani 1 1 d . . . . .
C20 C 0.1507(6) -0.0701(6) 0.4191(4) 0.065(2) Uani 1 1 d . . . . .
H20 H 0.1696 -0.0277 0.3964 0.078 Uiso 1 1 calc R . . . .
C21 C 0.0493(7) -0.4009(6) 0.4216(5) 0.086(3) Uani 1 1 d . . . . .
H21A H 0.0323 -0.4637 0.3944 0.130 Uiso 1 1 calc GR . . . .
H21B H -0.0100 -0.3953 0.4386 0.130 Uiso 1 1 calc GR . . . .
H21C H 0.1064 -0.3874 0.4553 0.130 Uiso 1 1 calc GR . . . .
C22 C 0.1609(7) -0.1407(6) 0.2834(4) 0.076(3) Uani 1 1 d . U . . .
H22A H 0.2289 -0.0954 0.3034 0.113 Uiso 1 1 calc GR . . . .
H22B H 0.1113 -0.1093 0.2827 0.113 Uiso 1 1 calc GR . . . .
H22C H 0.1617 -0.1731 0.2411 0.113 Uiso 1 1 calc GR . . . .
C23 C 0.3809(10) -0.4903(7) 0.3678(8) 0.167(7) Uani 1 1 d . . . . .
H23A H 0.3198 -0.5446 0.3450 0.200 Uiso 1 1 calc R . . . .
H23B H 0.3699 -0.4665 0.4099 0.200 Uiso 1 1 calc R . . . .
C24 C 0.4766(7) -0.2416(7) 0.2517(5) 0.081(3) Uani 1 1 d . . . . .
H24A H 0.4861 -0.1785 0.2771 0.098 Uiso 1 1 calc R . . . .
H24B H 0.4235 -0.2582 0.2144 0.098 Uiso 1 1 calc R . . . .
C25 C 0.5747(7) -0.2437(8) 0.2330(5) 0.104(4) Uani 1 1 d . . . . .
H25A H 0.5765 -0.3068 0.2244 0.125 Uiso 1 1 calc R . . . .
H25B H 0.5801 -0.2252 0.1950 0.125 Uiso 1 1 calc R . . . .
C26 C 0.7556(7) -0.1861(8) 0.2703(5) 0.099(4) Uani 1 1 d . . . . .
H26A H 0.7588 -0.1902 0.2267 0.119 Uiso 1 1 calc R . . . .
H26B H 0.7642 -0.2417 0.2780 0.119 Uiso 1 1 calc R . . . .
C27 C 0.8411(8) -0.1006(8) 0.3126(5) 0.099(4) Uani 1 1 d . . . . .
H27A H 0.8310 -0.0902 0.3556 0.119 Uiso 1 1 calc R . . . .
H27B H 0.9075 -0.1092 0.3112 0.119 Uiso 1 1 calc R . . . .
C28 C 0.9297(7) 0.0646(8) 0.3225(5) 0.096(4) Uani 1 1 d . . . . .
H28A H 0.9450 0.1011 0.2934 0.116 Uiso 1 1 calc R . . . .
H28B H 0.9893 0.0465 0.3324 0.116 Uiso 1 1 calc R . . . .
C29 C 0.0849(7) -0.1267(8) 0.6169(5) 0.099(4) Uani 1 1 d . . . . .
H29A H 0.1412 -0.1493 0.6258 0.119 Uiso 1 1 calc R . . . .
H29B H 0.0217 -0.1802 0.5968 0.119 Uiso 1 1 calc R . . . .
C30 C 0.1640(7) 0.1167(6) 0.4781(4) 0.065(2) Uani 1 1 d . . . . .
H30A H 0.1023 0.0902 0.4448 0.078 Uiso 1 1 calc R . . . .
H30B H 0.2248 0.1285 0.4592 0.078 Uiso 1 1 calc R . . . .
C31 C 0.1648(7) 0.2056(7) 0.5222(5) 0.088(3) Uani 1 1 d . . . . .
H31A H 0.1409 0.2417 0.4985 0.105 Uiso 1 1 calc R . . . .
H31B H 0.1179 0.1913 0.5503 0.105 Uiso 1 1 calc R . . . .
C32 C 0.2675(7) 0.3418(7) 0.6042(5) 0.089(3) Uani 1 1 d . . . . .
H32A H 0.2263 0.3236 0.6343 0.107 Uiso 1 1 calc R . . . .
H32B H 0.2371 0.3778 0.5837 0.107 Uiso 1 1 calc R . . . .
C33 C 0.3798(8) 0.4012(7) 0.6381(5) 0.095(3) Uani 1 1 d . . . . .
H33A H 0.3805 0.4475 0.6762 0.114 Uiso 1 1 calc R . . . .
H33B H 0.4154 0.3614 0.6496 0.114 Uiso 1 1 calc R . . . .
C34 C 0.5282(7) 0.5203(7) 0.6275(6) 0.104(4) Uani 1 1 d . . . . .
H34A H 0.5220 0.5502 0.6697 0.125 Uiso 1 1 calc R . . . .
H34B H 0.5408 0.5672 0.6054 0.125 Uiso 1 1 calc R . . . .
O9 O 1.0428(3) 1.3693(3) 0.9995(3) 0.0549(14) Uani 1 1 d . . . . .
O10 O 1.1023(4) 1.4380(3) 1.1210(3) 0.0566(14) Uani 1 1 d . . . . .
O11 O 1.3922(4) 1.0060(4) 1.1112(3) 0.0583(14) Uani 1 1 d . . . . .
O12 O 1.3455(4) 0.8594(4) 1.1668(3) 0.0791(18) Uani 1 1 d . . . . .
O13 O 1.1621(4) 0.7165(4) 1.0814(3) 0.0632(15) Uani 1 1 d . . . . .
O14 O 1.3455(4) 0.9504(3) 0.9921(2) 0.0481(13) Uani 1 1 d . . . . .
O15 O 1.2439(3) 0.7622(3) 0.9055(3) 0.0564(15) Uani 1 1 d . . . . .
O16 O 1.0728(4) 0.6031(4) 0.8214(3) 0.0647(16) Uani 1 1 d . . . . .
C35 C 1.1369(5) 1.3635(4) 1.0257(4) 0.0433(18) Uani 1 1 d . . . . .
C36 C 1.1939(5) 1.3216(4) 0.9890(4) 0.0451(18) Uani 1 1 d . . . . .
H36 H 1.1729 1.2981 0.9454 0.054 Uiso 1 1 calc R . . . .
C37 C 1.2859(5) 1.3159(4) 1.0207(4) 0.0408(18) Uani 1 1 d . . . . .
C38 C 1.3159(5) 1.3488(4) 1.0858(4) 0.0439(19) Uani 1 1 d . . . . .
C39 C 1.2550(5) 1.3914(4) 1.1203(4) 0.049(2) Uani 1 1 d . . . . .
H39 H 1.2751 1.4150 1.1639 0.059 Uiso 1 1 calc R . . . .
C40 C 1.1663(5) 1.3989(5) 1.0909(4) 0.047(2) Uani 1 1 d . . . . .
C41 C 1.4158(5) 1.3359(5) 1.1126(4) 0.0477(19) Uani 1 1 d . . . . .
C42 C 1.3948(5) 1.2297(5) 1.0835(3) 0.0368(16) Uani 1 1 d . U . . .
C43 C 1.3692(5) 1.1999(4) 1.0189(3) 0.0366(16) Uani 1 1 d . U . . .
C44 C 1.3622(5) 1.2738(4) 0.9868(3) 0.0421(18) Uani 1 1 d . . . . .
C45 C 1.3518(5) 1.1049(5) 0.9857(4) 0.0473(19) Uani 1 1 d . . . . .
H45 H 1.3359 1.0843 0.9419 0.057 Uiso 1 1 calc R . . . .
C46 C 1.3588(5) 1.0429(5) 1.0194(4) 0.0468(19) Uani 1 1 d . . . . .
C47 C 1.3856(5) 1.0741(5) 1.0855(4) 0.048(2) Uani 1 1 d . . . . .
C48 C 1.4022(5) 1.1681(5) 1.1169(4) 0.052(2) Uani 1 1 d . . . . .
H48 H 1.4184 1.1894 1.1606 0.062 Uiso 1 1 calc R . . . .
C49 C 1.4670(5) 1.3517(4) 1.0119(3) 0.0416(18) Uani 1 1 d . . . . .
C50 C 1.5311(5) 1.3889(5) 0.9746(4) 0.0476(19) Uani 1 1 d . . . . .
H50 H 1.5118 1.3651 0.9310 0.057 Uiso 1 1 calc R . . . .
C51 C 1.6256(5) 1.4630(5) 1.0034(4) 0.0452(19) Uani 1 1 d . . . . .
H51 H 1.6696 1.4886 0.9789 0.054 Uiso 1 1 calc R . . . .
C52 C 1.6526(5) 1.4975(5) 1.0681(5) 0.057(2) Uani 1 1 d . . . . .
H52 H 1.7142 1.5477 1.0873 0.068 Uiso 1 1 calc R . . . .
C53 C 1.5888(5) 1.4580(5) 1.1048(4) 0.050(2) Uani 1 1 d . . . . .
H53 H 1.6093 1.4799 1.1485 0.061 Uiso 1 1 calc R . . . .
C54 C 1.4947(5) 1.3861(4) 1.0769(4) 0.0393(17) Uani 1 1 d . . . . .
C55 C 1.3285(5) 1.2381(5) 0.9156(3) 0.050(2) Uani 1 1 d . . . . .
H55A H 1.2611 1.1896 0.9040 0.075 Uiso 1 1 calc GR . . . .
H55B H 1.3779 1.2132 0.8979 0.075 Uiso 1 1 calc GR . . . .
H55C H 1.3251 1.2889 0.9000 0.075 Uiso 1 1 calc GR . . . .
C56 C 1.4457(6) 1.3715(5) 1.1827(4) 0.062(2) Uani 1 1 d . . . . .
H56A H 1.4595 1.4379 1.1964 0.093 Uiso 1 1 calc GR . . . .
H56B H 1.5070 1.3592 1.1965 0.093 Uiso 1 1 calc GR . . . .
H56C H 1.3898 1.3403 1.2003 0.093 Uiso 1 1 calc GR . . . .
C57 C 1.0203(6) 1.3520(6) 0.9346(4) 0.061(2) Uani 1 1 d . . . . .
H57A H 1.0162 1.2887 0.9131 0.073 Uiso 1 1 calc R . . . .
H57B H 1.0744 1.3958 0.9219 0.073 Uiso 1 1 calc R . . . .
C58 C 1.1155(5) 1.4546(5) 1.1883(4) 0.059(2) Uani 1 1 d . . . . .
H58A H 1.1787 1.5074 1.2099 0.071 Uiso 1 1 calc R . . . .
H58B H 1.1204 1.3996 1.1989 0.071 Uiso 1 1 calc R . . . .
C59 C 1.0220(5) 1.4752(5) 1.2077(4) 0.062(2) Uani 1 1 d . . . . .
H59A H 1.0306 1.4903 1.2531 0.075 Uiso 1 1 calc R . . . .
H59B H 1.0175 1.5295 1.1961 0.075 Uiso 1 1 calc R . . . .
C60 C 1.4134(6) 1.0276(5) 1.1776(4) 0.062(2) Uani 1 1 d . . . . .
H60A H 1.3549 1.0381 1.1945 0.075 Uiso 1 1 calc R . . . .
H60B H 1.4746 1.0837 1.1962 0.075 Uiso 1 1 calc R . . . .
C61 C 1.4315(8) 0.9457(7) 1.1915(5) 0.096(3) Uani 1 1 d . . . . .
H61A H 1.4909 0.9375 1.1746 0.115 Uiso 1 1 calc R . . . .
H61B H 1.4493 0.9594 1.2368 0.115 Uiso 1 1 calc R . . . .
C62 C 1.3435(6) 0.8052(6) 1.1043(4) 0.062(2) Uani 1 1 d . . . . .
H62A H 1.4110 0.7996 1.1014 0.074 Uiso 1 1 calc R . . . .
H62B H 1.3264 0.8354 1.0739 0.074 Uiso 1 1 calc R . . . .
C63 C 1.2614(5) 0.7088(6) 1.0909(4) 0.067(2) Uani 1 1 d . . . . .
H63A H 1.2687 0.6657 1.0537 0.080 Uiso 1 1 calc R . . . .
H63B H 1.2701 0.6846 1.1262 0.080 Uiso 1 1 calc R . . . .
C64 C 1.0841(6) 0.6361(6) 1.0824(4) 0.067(2) Uani 1 1 d . . . . .
H64A H 1.0926 0.6282 1.1240 0.081 Uiso 1 1 calc R . . . .
H64B H 1.0873 0.5811 1.0523 0.081 Uiso 1 1 calc R . . . .
C65 C 1.3505(6) 0.9215(5) 0.9275(3) 0.0502(19) Uani 1 1 d . . . . .
H65A H 1.4146 0.9619 0.9206 0.060 Uiso 1 1 calc R . . . .
H65B H 1.2926 0.9271 0.9019 0.060 Uiso 1 1 calc R . . . .
C66 C 1.3465(5) 0.8219(5) 0.9085(4) 0.053(2) Uani 1 1 d . . . . .
H66A H 1.3652 0.8065 0.8677 0.064 Uiso 1 1 calc R . . . .
H66B H 1.3955 0.8134 0.9389 0.064 Uiso 1 1 calc R . . . .
C67 C 1.2388(5) 0.6679(5) 0.8920(4) 0.060(2) Uani 1 1 d . . . . .
H67A H 1.2774 0.6597 0.9278 0.072 Uiso 1 1 calc R . . . .
H67B H 1.2698 0.6518 0.8560 0.072 Uiso 1 1 calc R . . . .
C68 C 1.1276(6) 0.6052(5) 0.8783(4) 0.056(2) Uani 1 1 d . . . . .
H68A H 1.1246 0.5421 0.8766 0.067 Uiso 1 1 calc R . . . .
H68B H 1.0948 0.6271 0.9122 0.067 Uiso 1 1 calc R . . . .
N1 N 0.5689(8) 0.2768(6) 0.4883(5) 0.106(3) Uani 1 1 d . . . . .
H1 H 0.5827 0.3187 0.4690 0.127 Uiso 1 1 calc R . . . .
C69 C 0.6343(8) 0.2291(8) 0.4931(5) 0.095(3) Uani 1 1 d . . . . .
H69 H 0.6935 0.2418 0.4758 0.114 Uiso 1 1 calc R . . . .
C70 C 0.6137(8) 0.1625(8) 0.5232(4) 0.079(3) Uani 1 1 d . . . . .
H70 H 0.6586 0.1294 0.5264 0.095 Uiso 1 1 calc R . . . .
C71 C 0.5275(7) 0.1443(6) 0.5486(4) 0.068(3) Uani 1 1 d . . . . .
C72 C 0.4594(8) 0.1936(8) 0.5423(5) 0.086(3) Uani 1 1 d . . . . .
H72 H 0.3988 0.1805 0.5582 0.103 Uiso 1 1 calc R . . . .
C73 C 0.4834(10) 0.2607(9) 0.5126(6) 0.109(4) Uani 1 1 d . . . . .
H73 H 0.4403 0.2953 0.5093 0.131 Uiso 1 1 calc R . . . .
C74 C 0.5006(7) 0.0699(7) 0.5821(4) 0.070(3) Uani 1 1 d . . . . .
C75 C 0.5713(8) 0.0269(7) 0.5951(5) 0.084(3) Uani 1 1 d . . . . .
H75 H 0.6348 0.0457 0.5829 0.101 Uiso 1 1 calc R . . . .
C76 C 0.5528(9) -0.0438(8) 0.6257(5) 0.100(4) Uani 1 1 d . . . . .
H76 H 0.6007 -0.0729 0.6322 0.120 Uiso 1 1 calc R . . . .
C77 C 0.4583(11) -0.0668(9) 0.6455(6) 0.114(4) Uani 1 1 d . . . . .
H77 H 0.4423 -0.1116 0.6667 0.136 Uiso 1 1 calc R . . . .
C78 C 0.3885(9) -0.0235(9) 0.6337(6) 0.104(4) Uani 1 1 d . . . . .
H78 H 0.3263 -0.0394 0.6477 0.125 Uiso 1 1 calc R . . . .
C79 C 0.4076(8) 0.0432(8) 0.6016(5) 0.095(3) Uani 1 1 d . . . . .
H79 H 0.3579 0.0697 0.5933 0.114 Uiso 1 1 calc R . . . .
N2 N 0.9464(7) 0.7952(5) 0.8361(4) 0.083(2) Uani 1 1 d . . . . .
H2A H 0.9358 0.7723 0.7959 0.100 Uiso 1 1 calc R . . . .
C80 C 1.0333(8) 0.7987(7) 0.8727(7) 0.089(3) Uani 1 1 d . . . . .
H80 H 1.0818 0.7786 0.8532 0.106 Uiso 1 1 calc R . . . .
C81 C 1.0525(7) 0.8300(6) 0.9356(6) 0.078(3) Uani 1 1 d . . . . .
H81 H 1.1129 0.8307 0.9591 0.094 Uiso 1 1 calc R . . . .
C82 C 0.9808(6) 0.8616(5) 0.9659(5) 0.063(2) Uani 1 1 d . . . . .
C83 C 0.8903(6) 0.8574(6) 0.9273(5) 0.071(3) Uani 1 1 d . . . . .
H83 H 0.8397 0.8752 0.9459 0.085 Uiso 1 1 calc R . . . .
C84 C 0.8754(7) 0.8278(6) 0.8629(6) 0.074(3) Uani 1 1 d . . . . .
H84 H 0.8182 0.8299 0.8380 0.089 Uiso 1 1 calc R . . . .
C85 C 0.9968(6) 0.8946(5) 1.0340(5) 0.062(2) Uani 1 1 d . . . . .
C86 C 1.0895(7) 0.8989(7) 1.0718(6) 0.083(3) Uani 1 1 d . . . . .
H86 H 1.1390 0.8799 1.0526 0.100 Uiso 1 1 calc R . . . .
C87 C 1.1060(9) 0.9308(8) 1.1362(6) 0.099(4) Uani 1 1 d . . . . .
H87 H 1.1673 0.9331 1.1596 0.118 Uiso 1 1 calc R . . . .
C88 C 1.0363(10) 0.9595(7) 1.1677(7) 0.107(4) Uani 1 1 d . . . . .
H88 H 1.0482 0.9788 1.2114 0.128 Uiso 1 1 calc R . . . .
C89 C 0.9437(8) 0.9585(6) 1.1302(6) 0.088(3) Uani 1 1 d . . . . .
H89 H 0.8953 0.9794 1.1493 0.106 Uiso 1 1 calc R . . . .
C90 C 0.9282(7) 0.9264(6) 1.0660(5) 0.076(3) Uani 1 1 d . . . . .
H90 H 0.8680 0.9258 1.0425 0.091 Uiso 1 1 calc R . . . .
P1 P 0.2770(6) -0.3075(6) 0.6798(4) 0.232(3) Uani 1 1 d D U . . .
F1 F 0.3769(11) -0.2987(12) 0.6505(9) 0.351(8) Uani 1 1 d D U . . .
F2 F 0.3126(16) -0.3583(16) 0.7235(10) 0.434(12) Uani 1 1 d D U . . .
F3 F 0.3176(17) -0.2073(10) 0.7290(8) 0.414(10) Uani 1 1 d D U . . .
F4 F 0.1639(9) -0.3403(10) 0.6902(8) 0.323(7) Uani 1 1 d D U . . .
F5 F 0.2351(12) -0.4063(9) 0.6277(7) 0.324(8) Uani 1 1 d D U . . .
F6 F 0.2469(12) -0.2735(11) 0.6233(6) 0.295(7) Uani 1 1 d D U . . .
P2 P 0.7404(3) 0.80098(19) 0.67918(15) 0.0867(9) Uani 1 1 d . . . . .
F7 F 0.6396(8) 0.7614(7) 0.6342(5) 0.254(6) Uani 1 1 d . . . . .
F8 F 0.7212(6) 0.7108(5) 0.6998(4) 0.168(3) Uani 1 1 d . . . . .
F9 F 0.7989(10) 0.7617(7) 0.6278(4) 0.232(5) Uani 1 1 d . . . . .
F10 F 0.8529(6) 0.8387(5) 0.7239(4) 0.157(3) Uani 1 1 d . . . . .
F11 F 0.7038(8) 0.8462(6) 0.7352(4) 0.203(4) Uani 1 1 d . . . . .
F12 F 0.7695(7) 0.8932(5) 0.6615(4) 0.172(3) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C1 1.390(10) . ?
O1 C23 1.274(14) . ?
O2 C6 1.370(9) . ?
O2 C24 1.365(10) . ?
O3 C25 1.392(11) . ?
O3 C26 1.423(10) . ?
O4 C27 1.473(12) . ?
O4 C28 1.434(10) . ?
O5 C18 1.387(9) . ?
O5 C29 1.503(11) . ?
O6 C19 1.363(9) . ?
O6 C30 1.457(9) . ?
O7 C31 1.434(9) . ?
O7 C32 1.436(9) . ?
O8 C33 1.450(12) . ?
O8 C34 1.414(10) . ?
C1 C2 1.349(11) . ?
C1 C6 1.375(12) . ?
C2 H2 0.9300 . ?
C2 C3 1.377(11) . ?
C3 C4 1.407(12) . ?
C3 C10 1.536(11) . ?
C4 C5 1.405(11) . ?
C4 C7 1.547(10) . ?
C5 H5 0.9300 . ?
C5 C6 1.423(11) . ?
C7 C8 1.586(11) . ?
C7 C16 1.557(11) . ?
C7 C22 1.494(11) . ?
C8 C9 1.363(11) . ?
C8 C20 1.406(10) . ?
C9 C10 1.553(11) . ?
C9 C17 1.355(11) . ?
C10 C11 1.514(12) . ?
C10 C21 1.535(12) . ?
C11 C12 1.391(11) . ?
C11 C16 1.421(13) . ?
C12 H12 0.9300 . ?
C12 C13 1.388(15) . ?
C13 H13 0.9300 . ?
C13 C14 1.395(16) . ?
C14 H14 0.9300 . ?
C14 C15 1.406(13) . ?
C15 H15 0.9300 . ?
C15 C16 1.350(12) . ?
C17 H17 0.9300 . ?
C17 C18 1.407(11) . ?
C18 C19 1.357(11) . ?
C19 C20 1.401(10) . ?
C20 H20 0.9300 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C23 C34 1.473(13) 2_656 ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C24 C25 1.468(11) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C26 C27 1.493(13) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C28 C29 1.534(13) 2_656 ?
C29 C28 1.534(13) 2_656 ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C30 C31 1.489(11) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C32 C33 1.529(12) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C34 C23 1.473(13) 2_656 ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
O9 C35 1.404(8) . ?
O9 C57 1.392(9) . ?
O10 C40 1.366(8) . ?
O10 C58 1.446(9) . ?
O11 C47 1.356(9) . ?
O11 C60 1.417(9) . ?
O12 C61 1.426(10) . ?
O12 C62 1.436(9) . ?
O13 C63 1.410(8) . ?
O13 C64 1.391(8) . ?
O14 C46 1.371(8) . ?
O14 C65 1.421(8) . ?
O15 C66 1.421(8) . ?
O15 C67 1.412(8) . ?
O16 C59 1.437(8) 2_777 ?
O16 C68 1.397(9) . ?
C35 C36 1.385(9) . ?
C35 C40 1.389(10) . ?
C36 H36 0.9300 . ?
C36 C37 1.423(9) . ?
C37 C38 1.387(9) . ?
C37 C44 1.574(9) . ?
C38 C39 1.406(9) . ?
C38 C41 1.534(9) . ?
C39 H39 0.9300 . ?
C39 C40 1.376(10) . ?
C41 C42 1.549(9) . ?
C41 C54 1.558(10) . ?
C41 C56 1.492(10) . ?
C42 C43 1.373(9) . ?
C42 C48 1.384(10) . ?
C43 C44 1.532(9) . ?
C43 C45 1.419(9) . ?
C44 C49 1.513(9) . ?
C44 C55 1.517(9) . ?
C45 H45 0.9300 . ?
C45 C46 1.392(10) . ?
C46 C47 1.406(10) . ?
C47 C48 1.399(9) . ?
C48 H48 0.9300 . ?
C49 C50 1.384(9) . ?
C49 C54 1.383(9) . ?
C50 H50 0.9300 . ?
C50 C51 1.404(9) . ?
C51 H51 0.9300 . ?
C51 C52 1.376(10) . ?
C52 H52 0.9300 . ?
C52 C53 1.386(10) . ?
C53 H53 0.9300 . ?
C53 C54 1.383(9) . ?
C55 H55A 0.9600 . ?
C55 H55B 0.9600 . ?
C55 H55C 0.9600 . ?
C56 H56A 0.9600 . ?
C56 H56B 0.9600 . ?
C56 H56C 0.9600 . ?
C57 H57A 0.9700 . ?
C57 H57B 0.9700 . ?
C57 C64 1.528(10) 2_777 ?
C58 H58A 0.9700 . ?
C58 H58B 0.9700 . ?
C58 C59 1.506(9) . ?
C59 O16 1.437(8) 2_777 ?
C59 H59A 0.9700 . ?
C59 H59B 0.9700 . ?
C60 H60A 0.9700 . ?
C60 H60B 0.9700 . ?
C60 C61 1.481(11) . ?
C61 H61A 0.9700 . ?
C61 H61B 0.9700 . ?
C62 H62A 0.9700 . ?
C62 H62B 0.9700 . ?
C62 C63 1.517(10) . ?
C63 H63A 0.9700 . ?
C63 H63B 0.9700 . ?
C64 C57 1.528(10) 2_777 ?
C64 H64A 0.9700 . ?
C64 H64B 0.9700 . ?
C65 H65A 0.9700 . ?
C65 H65B 0.9700 . ?
C65 C66 1.495(9) . ?
C66 H66A 0.9700 . ?
C66 H66B 0.9700 . ?
C67 H67A 0.9700 . ?
C67 H67B 0.9700 . ?
C67 C68 1.494(9) . ?
C68 H68A 0.9700 . ?
C68 H68B 0.9700 . ?
N1 H1 0.8600 . ?
N1 C69 1.351(12) . ?
N1 C73 1.334(12) . ?
C69 H69 0.9300 . ?
C69 C70 1.358(13) . ?
C70 H70 0.9300 . ?
C70 C71 1.359(12) . ?
C71 C72 1.405(12) . ?
C71 C74 1.518(13) . ?
C72 H72 0.9300 . ?
C72 C73 1.362(14) . ?
C73 H73 0.9300 . ?
C74 C75 1.389(12) . ?
C74 C79 1.378(12) . ?
C75 H75 0.9300 . ?
C75 C76 1.422(14) . ?
C76 H76 0.9300 . ?
C76 C77 1.395(15) . ?
C77 H77 0.9300 . ?
C77 C78 1.378(15) . ?
C78 H78 0.9300 . ?
C78 C79 1.391(15) . ?
C79 H79 0.9300 . ?
N2 H2A 0.8600 . ?
N2 C80 1.352(12) . ?
N2 C84 1.366(11) . ?
C80 H80 0.9300 . ?
C80 C81 1.338(13) . ?
C81 H81 0.9300 . ?
C81 C82 1.404(11) . ?
C82 C83 1.412(12) . ?
C82 C85 1.450(12) . ?
C83 H83 0.9300 . ?
C83 C84 1.370(12) . ?
C84 H84 0.9300 . ?
C85 C86 1.427(12) . ?
C85 C90 1.387(11) . ?
C86 H86 0.9300 . ?
C86 C87 1.371(13) . ?
C87 H87 0.9300 . ?
C87 C88 1.373(14) . ?
C88 H88 0.9300 . ?
C88 C89 1.444(14) . ?
C89 H89 0.9300 . ?
C89 C90 1.366(12) . ?
C90 H90 0.9300 . ?
P1 F1 1.574(9) . ?
P1 F2 1.539(9) . ?
P1 F3 1.565(9) . ?
P1 F4 1.551(8) . ?
P1 F5 1.578(9) . ?
P1 F6 1.557(8) . ?
P2 F7 1.476(8) . ?
P2 F8 1.554(7) . ?
P2 F9 1.584(9) . ?
P2 F10 1.597(8) . ?
P2 F11 1.500(7) . ?
P2 F12 1.543(7) . ?

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
C23 O1 C1 126.3(10) . . ?
C24 O2 C6 118.9(8) . . ?
C25 O3 C26 113.1(7) . . ?
C28 O4 C27 114.3(8) . . ?
C18 O5 C29 118.7(7) . . ?
C19 O6 C30 117.6(7) . . ?
C31 O7 C32 110.1(6) . . ?
C34 O8 C33 113.2(9) . . ?
C2 C1 O1 125.7(10) . . ?
C2 C1 C6 120.4(9) . . ?
C6 C1 O1 113.8(8) . . ?
C1 C2 H2 119.4 . . ?
C1 C2 C3 121.2(10) . . ?
C3 C2 H2 119.4 . . ?
C2 C3 C4 119.7(8) . . ?
C2 C3 C10 128.7(9) . . ?
C4 C3 C10 111.6(8) . . ?
C3 C4 C7 115.9(8) . . ?
C5 C4 C3 120.3(8) . . ?
C5 C4 C7 123.8(9) . . ?
C4 C5 H5 121.5 . . ?
C4 C5 C6 116.9(9) . . ?
C6 C5 H5 121.5 . . ?
O2 C6 C1 115.9(8) . . ?
O2 C6 C5 122.7(9) . . ?
C1 C6 C5 121.3(8) . . ?
C4 C7 C8 104.0(7) . . ?
C4 C7 C16 103.5(7) . . ?
C16 C7 C8 102.7(6) . . ?
C22 C7 C4 114.9(8) . . ?
C22 C7 C8 115.6(7) . . ?
C22 C7 C16 114.6(8) . . ?
C9 C8 C7 116.3(8) . . ?
C9 C8 C20 120.8(8) . . ?
C20 C8 C7 122.8(9) . . ?
C8 C9 C10 111.9(8) . . ?
C17 C9 C8 121.4(8) . . ?
C17 C9 C10 126.5(9) . . ?
C3 C10 C9 106.4(7) . . ?
C11 C10 C3 106.3(8) . . ?
C11 C10 C9 105.8(8) . . ?
C11 C10 C21 112.7(8) . . ?
C21 C10 C3 113.2(8) . . ?
C21 C10 C9 111.8(8) . . ?
C12 C11 C10 129.0(11) . . ?
C12 C11 C16 116.7(10) . . ?
C16 C11 C10 114.2(9) . . ?
C11 C12 H12 119.4 . . ?
C13 C12 C11 121.3(12) . . ?
C13 C12 H12 119.4 . . ?
C12 C13 H13 119.8 . . ?
C12 C13 C14 120.3(12) . . ?
C14 C13 H13 119.8 . . ?
C13 C14 H14 120.5 . . ?
C13 C14 C15 119.1(12) . . ?
C15 C14 H14 120.5 . . ?
C14 C15 H15 120.2 . . ?
C16 C15 C14 119.5(12) . . ?
C16 C15 H15 120.2 . . ?
C11 C16 C7 112.9(8) . . ?
C15 C16 C7 124.2(10) . . ?
C15 C16 C11 122.9(10) . . ?
C9 C17 H17 121.0 . . ?
C9 C17 C18 118.0(9) . . ?
C18 C17 H17 121.0 . . ?
O5 C18 C17 124.6(9) . . ?
C19 C18 O5 113.0(8) . . ?
C19 C18 C17 122.3(8) . . ?
O6 C19 C20 123.4(8) . . ?
C18 C19 O6 117.5(8) . . ?
C18 C19 C20 119.1(8) . . ?
C8 C20 H20 120.9 . . ?
C19 C20 C8 118.2(9) . . ?
C19 C20 H20 120.9 . . ?
C10 C21 H21A 109.5 . . ?
C10 C21 H21B 109.5 . . ?
C10 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C7 C22 H22A 109.5 . . ?
C7 C22 H22B 109.5 . . ?
C7 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
O1 C23 H23A 108.8 . . ?
O1 C23 H23B 108.8 . . ?
O1 C23 C34 113.9(13) . 2_656 ?
H23A C23 H23B 107.7 . . ?
C34 C23 H23A 108.8 2_656 . ?
C34 C23 H23B 108.8 2_656 . ?
O2 C24 H24A 109.5 . . ?
O2 C24 H24B 109.5 . . ?
O2 C24 C25 110.9(9) . . ?
H24A C24 H24B 108.0 . . ?
C25 C24 H24A 109.5 . . ?
C25 C24 H24B 109.5 . . ?
O3 C25 C24 109.0(9) . . ?
O3 C25 H25A 109.9 . . ?
O3 C25 H25B 109.9 . . ?
C24 C25 H25A 109.9 . . ?
C24 C25 H25B 109.9 . . ?
H25A C25 H25B 108.3 . . ?
O3 C26 H26A 109.7 . . ?
O3 C26 H26B 109.7 . . ?
O3 C26 C27 110.0(8) . . ?
H26A C26 H26B 108.2 . . ?
C27 C26 H26A 109.7 . . ?
C27 C26 H26B 109.7 . . ?
O4 C27 C26 109.4(9) . . ?
O4 C27 H27A 109.8 . . ?
O4 C27 H27B 109.8 . . ?
C26 C27 H27A 109.8 . . ?
C26 C27 H27B 109.8 . . ?
H27A C27 H27B 108.2 . . ?
O4 C28 H28A 108.8 . . ?
O4 C28 H28B 108.8 . . ?
O4 C28 C29 113.7(7) . 2_656 ?
H28A C28 H28B 107.7 . . ?
C29 C28 H28A 108.8 2_656 . ?
C29 C28 H28B 108.8 2_656 . ?
O5 C29 C28 105.1(9) . 2_656 ?
O5 C29 H29A 110.7 . . ?
O5 C29 H29B 110.7 . . ?
C28 C29 H29A 110.7 2_656 . ?
C28 C29 H29B 110.7 2_656 . ?
H29A C29 H29B 108.8 . . ?
O6 C30 H30A 110.3 . . ?
O6 C30 H30B 110.3 . . ?
O6 C30 C31 107.2(7) . . ?
H30A C30 H30B 108.5 . . ?
C31 C30 H30A 110.3 . . ?
C31 C30 H30B 110.3 . . ?
O7 C31 C30 110.0(7) . . ?
O7 C31 H31A 109.7 . . ?
O7 C31 H31B 109.7 . . ?
C30 C31 H31A 109.7 . . ?
C30 C31 H31B 109.7 . . ?
H31A C31 H31B 108.2 . . ?
O7 C32 H32A 110.0 . . ?
O7 C32 H32B 110.0 . . ?
O7 C32 C33 108.5(7) . . ?
H32A C32 H32B 108.4 . . ?
C33 C32 H32A 110.0 . . ?
C33 C32 H32B 110.0 . . ?
O8 C33 C32 108.9(9) . . ?
O8 C33 H33A 109.9 . . ?
O8 C33 H33B 109.9 . . ?
C32 C33 H33A 109.9 . . ?
C32 C33 H33B 109.9 . . ?
H33A C33 H33B 108.3 . . ?
O8 C34 C23 115.3(8) . 2_656 ?
O8 C34 H34A 108.4 . . ?
O8 C34 H34B 108.4 . . ?
C23 C34 H34A 108.4 2_656 . ?
C23 C34 H34B 108.4 2_656 . ?
H34A C34 H34B 107.5 . . ?
C57 O9 C35 117.4(6) . . ?
C40 O10 C58 117.4(6) . . ?
C47 O11 C60 118.8(6) . . ?
C61 O12 C62 114.7(7) . . ?
C64 O13 C63 112.1(6) . . ?
C46 O14 C65 117.9(6) . . ?
C67 O15 C66 110.3(5) . . ?
C68 O16 C59 117.4(6) . 2_777 ?
C36 C35 O9 121.9(7) . . ?
C36 C35 C40 122.5(7) . . ?
C40 C35 O9 115.5(6) . . ?
C35 C36 H36 121.3 . . ?
C35 C36 C37 117.3(7) . . ?
C37 C36 H36 121.3 . . ?
C36 C37 C44 124.5(7) . . ?
C38 C37 C36 121.4(6) . . ?
C38 C37 C44 114.1(6) . . ?
C37 C38 C39 118.4(7) . . ?
C37 C38 C41 114.8(6) . . ?
C39 C38 C41 126.8(7) . . ?
C38 C39 H39 119.2 . . ?
C40 C39 C38 121.5(7) . . ?
C40 C39 H39 119.2 . . ?
O10 C40 C35 116.1(7) . . ?
O10 C40 C39 125.1(7) . . ?
C39 C40 C35 118.9(6) . . ?
C38 C41 C42 104.0(5) . . ?
C38 C41 C54 101.8(6) . . ?
C42 C41 C54 105.2(5) . . ?
C56 C41 C38 113.6(6) . . ?
C56 C41 C42 115.1(7) . . ?
C56 C41 C54 115.6(6) . . ?
C43 C42 C41 113.5(6) . . ?
C43 C42 C48 120.9(7) . . ?
C48 C42 C41 125.6(7) . . ?
C42 C43 C44 116.5(6) . . ?
C42 C43 C45 119.6(7) . . ?
C45 C43 C44 123.9(7) . . ?
C43 C44 C37 103.0(5) . . ?
C49 C44 C37 103.8(5) . . ?
C49 C44 C43 104.3(6) . . ?
C49 C44 C55 115.2(6) . . ?
C55 C44 C37 113.5(6) . . ?
C55 C44 C43 115.5(6) . . ?
C43 C45 H45 120.3 . . ?
C46 C45 C43 119.4(7) . . ?
C46 C45 H45 120.3 . . ?
O14 C46 C45 124.1(7) . . ?
O14 C46 C47 115.1(7) . . ?
C45 C46 C47 120.7(7) . . ?
O11 C47 C46 113.5(6) . . ?
O11 C47 C48 127.9(8) . . ?
C48 C47 C46 118.6(8) . . ?
C42 C48 C47 120.8(7) . . ?
C42 C48 H48 119.6 . . ?
C47 C48 H48 119.6 . . ?
C50 C49 C44 124.4(7) . . ?
C54 C49 C44 114.4(6) . . ?
C54 C49 C50 121.1(6) . . ?
C49 C50 H50 120.4 . . ?
C49 C50 C51 119.3(7) . . ?
C51 C50 H50 120.4 . . ?
C50 C51 H51 120.3 . . ?
C52 C51 C50 119.4(7) . . ?
C52 C51 H51 120.3 . . ?
C51 C52 H52 119.7 . . ?
C51 C52 C53 120.6(7) . . ?
C53 C52 H52 119.7 . . ?
C52 C53 H53 119.8 . . ?
C54 C53 C52 120.3(7) . . ?
C54 C53 H53 119.8 . . ?
C49 C54 C41 115.2(6) . . ?
C53 C54 C41 125.6(7) . . ?
C53 C54 C49 119.2(7) . . ?
C44 C55 H55A 109.5 . . ?
C44 C55 H55B 109.5 . . ?
C44 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C41 C56 H56A 109.5 . . ?
C41 C56 H56B 109.5 . . ?
C41 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
O9 C57 H57A 110.2 . . ?
O9 C57 H57B 110.2 . . ?
O9 C57 C64 107.7(7) . 2_777 ?
H57A C57 H57B 108.5 . . ?
C64 C57 H57A 110.2 2_777 . ?
C64 C57 H57B 110.2 2_777 . ?
O10 C58 H58A 110.3 . . ?
O10 C58 H58B 110.3 . . ?
O10 C58 C59 107.3(7) . . ?
H58A C58 H58B 108.5 . . ?
C59 C58 H58A 110.3 . . ?
C59 C58 H58B 110.3 . . ?
O16 C59 C58 111.9(6) 2_777 . ?
O16 C59 H59A 109.2 2_777 . ?
O16 C59 H59B 109.2 2_777 . ?
C58 C59 H59A 109.2 . . ?
C58 C59 H59B 109.2 . . ?
H59A C59 H59B 107.9 . . ?
O11 C60 H60A 110.4 . . ?
O11 C60 H60B 110.4 . . ?
O11 C60 C61 106.4(7) . . ?
H60A C60 H60B 108.6 . . ?
C61 C60 H60A 110.4 . . ?
C61 C60 H60B 110.4 . . ?
O12 C61 C60 115.0(8) . . ?
O12 C61 H61A 108.5 . . ?
O12 C61 H61B 108.5 . . ?
C60 C61 H61A 108.5 . . ?
C60 C61 H61B 108.5 . . ?
H61A C61 H61B 107.5 . . ?
O12 C62 H62A 110.2 . . ?
O12 C62 H62B 110.2 . . ?
O12 C62 C63 107.5(7) . . ?
H62A C62 H62B 108.5 . . ?
C63 C62 H62A 110.2 . . ?
C63 C62 H62B 110.2 . . ?
O13 C63 C62 108.9(7) . . ?
O13 C63 H63A 109.9 . . ?
O13 C63 H63B 109.9 . . ?
C62 C63 H63A 109.9 . . ?
C62 C63 H63B 109.9 . . ?
H63A C63 H63B 108.3 . . ?
O13 C64 C57 107.7(7) . 2_777 ?
O13 C64 H64A 110.2 . . ?
O13 C64 H64B 110.2 . . ?
C57 C64 H64A 110.2 2_777 . ?
C57 C64 H64B 110.2 2_777 . ?
H64A C64 H64B 108.5 . . ?
O14 C65 H65A 109.7 . . ?
O14 C65 H65B 109.7 . . ?
O14 C65 C66 109.9(6) . . ?
H65A C65 H65B 108.2 . . ?
C66 C65 H65A 109.7 . . ?
C66 C65 H65B 109.7 . . ?
O15 C66 C65 108.7(6) . . ?
O15 C66 H66A 110.0 . . ?
O15 C66 H66B 110.0 . . ?
C65 C66 H66A 110.0 . . ?
C65 C66 H66B 110.0 . . ?
H66A C66 H66B 108.3 . . ?
O15 C67 H67A 109.8 . . ?
O15 C67 H67B 109.8 . . ?
O15 C67 C68 109.2(6) . . ?
H67A C67 H67B 108.3 . . ?
C68 C67 H67A 109.8 . . ?
C68 C67 H67B 109.8 . . ?
O16 C68 C67 111.9(7) . . ?
O16 C68 H68A 109.2 . . ?
O16 C68 H68B 109.2 . . ?
C67 C68 H68A 109.2 . . ?
C67 C68 H68B 109.2 . . ?
H68A C68 H68B 107.9 . . ?
C69 N1 H1 119.1 . . ?
C73 N1 H1 119.1 . . ?
C73 N1 C69 121.7(11) . . ?
N1 C69 H69 120.0 . . ?
N1 C69 C70 120.0(11) . . ?
C70 C69 H69 120.0 . . ?
C69 C70 H70 120.1 . . ?
C69 C70 C71 119.8(10) . . ?
C71 C70 H70 120.1 . . ?
C70 C71 C72 119.4(11) . . ?
C70 C71 C74 121.7(9) . . ?
C72 C71 C74 118.8(9) . . ?
C71 C72 H72 120.5 . . ?
C73 C72 C71 119.0(11) . . ?
C73 C72 H72 120.5 . . ?
N1 C73 C72 120.0(11) . . ?
N1 C73 H73 120.0 . . ?
C72 C73 H73 120.0 . . ?
C75 C74 C71 120.3(9) . . ?
C79 C74 C71 122.2(10) . . ?
C79 C74 C75 117.5(11) . . ?
C74 C75 H75 117.8 . . ?
C74 C75 C76 124.3(11) . . ?
C76 C75 H75 117.8 . . ?
C75 C76 H76 122.1 . . ?
C77 C76 C75 115.7(12) . . ?
C77 C76 H76 122.1 . . ?
C76 C77 H77 119.9 . . ?
C78 C77 C76 120.3(13) . . ?
C78 C77 H77 119.9 . . ?
C77 C78 H78 118.8 . . ?
C77 C78 C79 122.4(12) . . ?
C79 C78 H78 118.8 . . ?
C74 C79 C78 119.7(11) . . ?
C74 C79 H79 120.2 . . ?
C78 C79 H79 120.2 . . ?
C80 N2 H2A 119.9 . . ?
C80 N2 C84 120.3(10) . . ?
C84 N2 H2A 119.9 . . ?
N2 C80 H80 118.5 . . ?
C81 C80 N2 122.9(10) . . ?
C81 C80 H80 118.5 . . ?
C80 C81 H81 120.3 . . ?
C80 C81 C82 119.4(10) . . ?
C82 C81 H81 120.3 . . ?
C81 C82 C83 117.2(10) . . ?
C81 C82 C85 121.7(9) . . ?
C83 C82 C85 121.1(8) . . ?
C82 C83 H83 119.3 . . ?
C84 C83 C82 121.4(9) . . ?
C84 C83 H83 119.3 . . ?
N2 C84 C83 118.7(10) . . ?
N2 C84 H84 120.7 . . ?
C83 C84 H84 120.7 . . ?
C86 C85 C82 119.8(8) . . ?
C90 C85 C82 123.8(9) . . ?
C90 C85 C86 116.4(10) . . ?
C85 C86 H86 119.8 . . ?
C87 C86 C85 120.3(10) . . ?
C87 C86 H86 119.8 . . ?
C86 C87 H87 118.5 . . ?
C86 C87 C88 123.0(12) . . ?
C88 C87 H87 118.5 . . ?
C87 C88 H88 121.3 . . ?
C87 C88 C89 117.3(12) . . ?
C89 C88 H88 121.3 . . ?
C88 C89 H89 120.5 . . ?
C90 C89 C88 118.9(10) . . ?
C90 C89 H89 120.5 . . ?
C85 C90 H90 118.0 . . ?
C89 C90 C85 123.9(10) . . ?
C89 C90 H90 118.0 . . ?
F1 P1 F5 81.8(10) . . ?
F2 P1 F1 90.9(9) . . ?
F2 P1 F3 96.8(14) . . ?
F2 P1 F4 92.4(10) . . ?
F2 P1 F5 85.8(11) . . ?
F2 P1 F6 166.3(12) . . ?
F3 P1 F1 97.7(11) . . ?
F3 P1 F5 177.3(12) . . ?
F4 P1 F1 163.0(12) . . ?
F4 P1 F3 98.4(11) . . ?
F4 P1 F5 81.9(9) . . ?
F4 P1 F6 93.2(8) . . ?
F6 P1 F1 80.2(8) . . ?
F6 P1 F3 94.7(11) . . ?
F6 P1 F5 82.7(10) . . ?
F7 P2 F8 93.0(6) . . ?
F7 P2 F9 92.8(7) . . ?
F7 P2 F10 175.4(7) . . ?
F7 P2 F11 97.3(7) . . ?
F7 P2 F12 91.8(6) . . ?
F8 P2 F9 89.7(5) . . ?
F8 P2 F10 85.9(5) . . ?
F9 P2 F10 82.8(6) . . ?
F11 P2 F8 90.6(5) . . ?
F11 P2 F9 169.9(7) . . ?
F11 P2 F10 87.1(5) . . ?
F11 P2 F12 90.0(5) . . ?
F12 P2 F8 175.1(6) . . ?
F12 P2 F9 88.9(5) . . ?
F12 P2 F10 89.2(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 C1 C2 C3 179.1(8) . . . . ?
O1 C1 C6 O2 -2.4(12) . . . . ?
O1 C1 C6 C5 178.4(7) . . . . ?
O2 C24 C25 O3 -86.1(11) . . . . ?
O3 C26 C27 O4 -71.1(11) . . . . ?
O5 C18 C19 O6 2.5(10) . . . . ?
O5 C18 C19 C20 -177.7(6) . . . . ?
O6 C19 C20 C8 -179.7(7) . . . . ?
O6 C30 C31 O7 78.7(9) . . . . ?
O7 C32 C33 O8 74.6(10) . . . . ?
C1 O1 C23 C34 -171.0(9) . . . 2_656 ?
C1 C2 C3 C4 1.0(13) . . . . ?
C1 C2 C3 C10 -178.6(8) . . . . ?
C2 C1 C6 O2 174.8(8) . . . . ?
C2 C1 C6 C5 -4.3(14) . . . . ?
C2 C3 C4 C5 -2.2(12) . . . . ?
C2 C3 C4 C7 -179.2(7) . . . . ?
C2 C3 C10 C9 122.8(9) . . . . ?
C2 C3 C10 C11 -124.7(10) . . . . ?
C2 C3 C10 C21 -0.4(13) . . . . ?
C3 C4 C5 C6 0.1(11) . . . . ?
C3 C4 C7 C8 51.8(9) . . . . ?
C3 C4 C7 C16 -55.2(9) . . . . ?
C3 C4 C7 C22 179.2(7) . . . . ?
C3 C10 C11 C12 120.5(9) . . . . ?
C3 C10 C11 C16 -55.5(9) . . . . ?
C4 C3 C10 C9 -56.9(10) . . . . ?
C4 C3 C10 C11 55.6(9) . . . . ?
C4 C3 C10 C21 179.9(7) . . . . ?
C4 C5 C6 O2 -176.0(8) . . . . ?
C4 C5 C6 C1 3.1(12) . . . . ?
C4 C7 C8 C9 -51.0(9) . . . . ?
C4 C7 C8 C20 126.9(8) . . . . ?
C4 C7 C16 C11 55.0(9) . . . . ?
C4 C7 C16 C15 -124.6(8) . . . . ?
C5 C4 C7 C8 -125.1(8) . . . . ?
C5 C4 C7 C16 127.9(8) . . . . ?
C5 C4 C7 C22 2.2(11) . . . . ?
C6 O2 C24 C25 -178.5(8) . . . . ?
C6 C1 C2 C3 2.2(14) . . . . ?
C7 C4 C5 C6 176.9(7) . . . . ?
C7 C8 C9 C10 -2.7(10) . . . . ?
C7 C8 C9 C17 -179.3(7) . . . . ?
C7 C8 C20 C19 179.6(6) . . . . ?
C8 C7 C16 C11 -53.0(8) . . . . ?
C8 C7 C16 C15 127.4(8) . . . . ?
C8 C9 C10 C3 58.2(10) . . . . ?
C8 C9 C10 C11 -54.7(9) . . . . ?
C8 C9 C10 C21 -177.8(7) . . . . ?
C8 C9 C17 C18 -0.7(12) . . . . ?
C9 C8 C20 C19 -2.6(11) . . . . ?
C9 C10 C11 C12 -126.5(9) . . . . ?
C9 C10 C11 C16 57.4(9) . . . . ?
C9 C17 C18 O5 177.6(7) . . . . ?
C9 C17 C18 C19 -1.5(12) . . . . ?
C10 C3 C4 C5 177.6(7) . . . . ?
C10 C3 C4 C7 0.5(10) . . . . ?
C10 C9 C17 C18 -176.8(7) . . . . ?
C10 C11 C12 C13 -178.4(8) . . . . ?
C10 C11 C16 C7 -1.3(10) . . . . ?
C10 C11 C16 C15 178.3(7) . . . . ?
C11 C12 C13 C14 -0.8(15) . . . . ?
C12 C11 C16 C7 -177.8(6) . . . . ?
C12 C11 C16 C15 1.8(12) . . . . ?
C12 C13 C14 C15 4.7(17) . . . . ?
C13 C14 C15 C16 -5.3(15) . . . . ?
C14 C15 C16 C7 -178.4(8) . . . . ?
C14 C15 C16 C11 2.1(12) . . . . ?
C16 C7 C8 C9 56.6(9) . . . . ?
C16 C7 C8 C20 -125.5(8) . . . . ?
C16 C11 C12 C13 -2.4(12) . . . . ?
C17 C9 C10 C3 -125.4(9) . . . . ?
C17 C9 C10 C11 121.7(10) . . . . ?
C17 C9 C10 C21 -1.3(11) . . . . ?
C17 C18 C19 O6 -178.2(7) . . . . ?
C17 C18 C19 C20 1.6(12) . . . . ?
C18 O5 C29 C28 -173.3(7) . . . 2_656 ?
C18 C19 C20 C8 0.5(11) . . . . ?
C19 O6 C30 C31 167.9(7) . . . . ?
C20 C8 C9 C10 179.4(6) . . . . ?
C20 C8 C9 C17 2.7(12) . . . . ?
C21 C10 C11 C12 -4.0(12) . . . . ?
C21 C10 C11 C16 179.9(7) . . . . ?
C22 C7 C8 C9 -177.9(7) . . . . ?
C22 C7 C8 C20 0.0(10) . . . . ?
C22 C7 C16 C11 -179.2(7) . . . . ?
C22 C7 C16 C15 1.2(11) . . . . ?
C23 O1 C1 C2 1.3(17) . . . . ?
C23 O1 C1 C6 178.3(12) . . . . ?
C24 O2 C6 C1 177.2(8) . . . . ?
C24 O2 C6 C5 -3.7(13) . . . . ?
C25 O3 C26 C27 162.6(10) . . . . ?
C26 O3 C25 C24 174.1(9) . . . . ?
C27 O4 C28 C29 -89.8(11) . . . 2_656 ?
C28 O4 C27 C26 -170.3(7) . . . . ?
C29 O5 C18 C17 3.0(11) . . . . ?
C29 O5 C18 C19 -177.8(7) . . . . ?
C30 O6 C19 C18 -162.6(7) . . . . ?
C30 O6 C19 C20 17.6(10) . . . . ?
C31 O7 C32 C33 -175.7(9) . . . . ?
C32 O7 C31 C30 -175.4(8) . . . . ?
C33 O8 C34 C23 87.4(13) . . . 2_656 ?
C34 O8 C33 C32 166.6(7) . . . . ?
O9 C35 C36 C37 -177.4(6) . . . . ?
O9 C35 C40 O10 -2.3(9) . . . . ?
O9 C35 C40 C39 176.8(6) . . . . ?
O10 C58 C59 O16 62.3(9) . . . 2_777 ?
O11 C47 C48 C42 178.4(6) . . . . ?
O11 C60 C61 O12 -60.8(10) . . . . ?
O12 C62 C63 O13 72.9(8) . . . . ?
O14 C46 C47 O11 -0.9(9) . . . . ?
O14 C46 C47 C48 179.0(6) . . . . ?
O14 C65 C66 O15 72.2(8) . . . . ?
O15 C67 C68 O16 69.2(8) . . . . ?
C35 O9 C57 C64 -179.2(6) . . . 2_777 ?
C35 C36 C37 C38 1.7(10) . . . . ?
C35 C36 C37 C44 -177.9(6) . . . . ?
C36 C35 C40 O10 -179.7(6) . . . . ?
C36 C35 C40 C39 -0.6(11) . . . . ?
C36 C37 C38 C39 -2.3(10) . . . . ?
C36 C37 C38 C41 178.9(6) . . . . ?
C36 C37 C44 C43 -126.0(7) . . . . ?
C36 C37 C44 C49 125.4(7) . . . . ?
C36 C37 C44 C55 -0.4(9) . . . . ?
C37 C38 C39 C40 1.4(10) . . . . ?
C37 C38 C41 C42 -53.8(8) . . . . ?
C37 C38 C41 C54 55.3(7) . . . . ?
C37 C38 C41 C56 -179.7(6) . . . . ?
C37 C44 C49 C50 -125.9(7) . . . . ?
C37 C44 C49 C54 52.7(8) . . . . ?
C38 C37 C44 C43 54.4(7) . . . . ?
C38 C37 C44 C49 -54.2(8) . . . . ?
C38 C37 C44 C55 180.0(6) . . . . ?
C38 C39 C40 O10 179.0(6) . . . . ?
C38 C39 C40 C35 -0.1(11) . . . . ?
C38 C41 C42 C43 56.1(7) . . . . ?
C38 C41 C42 C48 -125.3(7) . . . . ?
C38 C41 C54 C49 -57.3(7) . . . . ?
C38 C41 C54 C53 124.9(7) . . . . ?
C39 C38 C41 C42 127.5(7) . . . . ?
C39 C38 C41 C54 -123.4(7) . . . . ?
C39 C38 C41 C56 1.6(10) . . . . ?
C40 O10 C58 C59 -166.7(6) . . . . ?
C40 C35 C36 C37 -0.2(10) . . . . ?
C41 C38 C39 C40 -179.9(7) . . . . ?
C41 C42 C43 C44 -1.9(8) . . . . ?
C41 C42 C43 C45 177.6(5) . . . . ?
C41 C42 C48 C47 -177.4(6) . . . . ?
C42 C41 C54 C49 50.9(7) . . . . ?
C42 C41 C54 C53 -126.9(7) . . . . ?
C42 C43 C44 C37 -52.6(7) . . . . ?
C42 C43 C44 C49 55.5(7) . . . . ?
C42 C43 C44 C55 -177.0(5) . . . . ?
C42 C43 C45 C46 1.3(9) . . . . ?
C43 C42 C48 C47 1.1(10) . . . . ?
C43 C44 C49 C50 126.6(7) . . . . ?
C43 C44 C49 C54 -54.8(7) . . . . ?
C43 C45 C46 O14 -178.7(6) . . . . ?
C43 C45 C46 C47 -1.7(10) . . . . ?
C44 C37 C38 C39 177.4(6) . . . . ?
C44 C37 C38 C41 -1.4(8) . . . . ?
C44 C43 C45 C46 -179.2(6) . . . . ?
C44 C49 C50 C51 178.3(6) . . . . ?
C44 C49 C54 C41 2.5(8) . . . . ?
C44 C49 C54 C53 -179.5(6) . . . . ?
C45 C43 C44 C37 127.9(6) . . . . ?
C45 C43 C44 C49 -124.0(6) . . . . ?
C45 C43 C44 C55 3.5(9) . . . . ?
C45 C46 C47 O11 -178.1(6) . . . . ?
C45 C46 C47 C48 1.8(10) . . . . ?
C46 O14 C65 C66 173.5(6) . . . . ?
C46 C47 C48 C42 -1.5(10) . . . . ?
C47 O11 C60 C61 -171.8(7) . . . . ?
C48 C42 C43 C44 179.4(6) . . . . ?
C48 C42 C43 C45 -1.0(9) . . . . ?
C49 C50 C51 C52 -0.2(10) . . . . ?
C50 C49 C54 C41 -178.9(6) . . . . ?
C50 C49 C54 C53 -0.9(10) . . . . ?
C50 C51 C52 C53 1.8(10) . . . . ?
C51 C52 C53 C54 -2.9(10) . . . . ?
C52 C53 C54 C41 -179.8(6) . . . . ?
C52 C53 C54 C49 2.4(10) . . . . ?
C54 C41 C42 C43 -50.5(7) . . . . ?
C54 C41 C42 C48 128.1(7) . . . . ?
C54 C49 C50 C51 -0.2(10) . . . . ?
C55 C44 C49 C50 -1.1(10) . . . . ?
C55 C44 C49 C54 177.5(6) . . . . ?
C56 C41 C42 C43 -179.0(6) . . . . ?
C56 C41 C42 C48 -0.4(9) . . . . ?
C56 C41 C54 C49 179.1(6) . . . . ?
C56 C41 C54 C53 1.3(10) . . . . ?
C57 O9 C35 C36 -14.8(9) . . . . ?
C57 O9 C35 C40 167.8(6) . . . . ?
C58 O10 C40 C35 165.3(6) . . . . ?
C58 O10 C40 C39 -13.8(10) . . . . ?
C59 O16 C68 C67 159.9(5) 2_777 . . . ?
C60 O11 C47 C46 -176.8(6) . . . . ?
C60 O11 C47 C48 3.4(10) . . . . ?
C61 O12 C62 C63 168.7(7) . . . . ?
C62 O12 C61 C60 89.5(10) . . . . ?
C63 O13 C64 C57 -174.7(7) . . . 2_777 ?
C64 O13 C63 C62 -167.0(7) . . . . ?
C65 O14 C46 C45 16.2(9) . . . . ?
C65 O14 C46 C47 -160.8(6) . . . . ?
C66 O15 C67 C68 -170.4(7) . . . . ?
C67 O15 C66 C65 -175.8(6) . . . . ?
N1 C69 C70 C71 -0.3(16) . . . . ?
C69 N1 C73 C72 -1.1(18) . . . . ?
C69 C70 C71 C72 1.3(14) . . . . ?
C69 C70 C71 C74 179.4(8) . . . . ?
C70 C71 C72 C73 -2.2(15) . . . . ?
C70 C71 C74 C75 8.8(13) . . . . ?
C70 C71 C74 C79 -172.3(9) . . . . ?
C71 C72 C73 N1 2.1(17) . . . . ?
C71 C74 C75 C76 -179.5(9) . . . . ?
C71 C74 C79 C78 -178.1(9) . . . . ?
C72 C71 C74 C75 -173.2(8) . . . . ?
C72 C71 C74 C79 5.8(13) . . . . ?
C73 N1 C69 C70 0.2(17) . . . . ?
C74 C71 C72 C73 179.7(9) . . . . ?
C74 C75 C76 C77 -2.6(16) . . . . ?
C75 C74 C79 C78 0.9(14) . . . . ?
C75 C76 C77 C78 1.4(17) . . . . ?
C76 C77 C78 C79 0.7(18) . . . . ?
C77 C78 C79 C74 -2.0(17) . . . . ?
C79 C74 C75 C76 1.4(15) . . . . ?
N2 C80 C81 C82 -0.7(15) . . . . ?
C80 N2 C84 C83 -4.8(12) . . . . ?
C80 C81 C82 C83 0.7(12) . . . . ?
C80 C81 C82 C85 178.9(8) . . . . ?
C81 C82 C83 C84 -2.9(12) . . . . ?
C81 C82 C85 C86 2.5(12) . . . . ?
C81 C82 C85 C90 -179.9(8) . . . . ?
C82 C83 C84 N2 5.0(12) . . . . ?
C82 C85 C86 C87 179.3(9) . . . . ?
C82 C85 C90 C89 -179.2(8) . . . . ?
C83 C82 C85 C86 -179.4(8) . . . . ?
C83 C82 C85 C90 -1.9(12) . . . . ?
C84 N2 C80 C81 2.8(14) . . . . ?
C85 C82 C83 C84 178.9(7) . . . . ?
C85 C86 C87 C88 0.3(16) . . . . ?
C86 C85 C90 C89 -1.6(12) . . . . ?
C86 C87 C88 C89 -2.3(16) . . . . ?
C87 C88 C89 C90 2.3(14) . . . . ?
C88 C89 C90 C85 -0.4(14) . . . . ?
C90 C85 C86 C87 1.6(13) . . . . ?

_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_sa4299a_sq
_database_code_depnum_ccdc_archive 'CCDC 1427843'
_audit_update_record             
;
2015-09-28 deposited with the CCDC.
2015-11-02 downloaded from the CCDC.
;
_audit_creation_date             2015-08-14
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_shelxl_version_number           2013-4
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C68 H76 O16, C10 H10 N2, 2(F6 P), 2(C H Cl3)'
_chemical_formula_sum            'C80 H88 Cl6 F12 N2 O16 P2'
_chemical_formula_weight         1836.16
_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'
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'

_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      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   20.956(7)
_cell_length_b                   17.451(5)
_cell_length_c                   24.943(8)
_cell_angle_alpha                90
_cell_angle_beta                 109.498(4)
_cell_angle_gamma                90
_cell_volume                     8598(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    12341
_cell_measurement_temperature    173.1500
_cell_measurement_theta_max      27.4735
_cell_measurement_theta_min      1.5571
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.328
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8967
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrystalClear (Rigaku Inc., 2007)'
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.418
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       rod
_exptl_crystal_F_000             3800
_exptl_crystal_size_max          0.57
_exptl_crystal_size_mid          0.377
_exptl_crystal_size_min          0.178
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0458
_diffrn_reflns_av_unetI/netI     0.0482
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            23915
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.499
_diffrn_reflns_theta_min         1.557
_diffrn_ambient_temperature      173.1500
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_details      
;
scan:
	Number of images: 360
	           Slice: -110.0000 - 70.0000
	     Image width: 0.5000
	        Exp time: 10.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 45.0000
	             Phi: 90.0000
	             XTD: 45.1295
	          2theta: -19.9598
scan:
	Number of images: 240
	           Slice: -80.0000 - 40.0000
	     Image width: 0.5000
	        Exp time: 10.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 45.0000
	             Phi: 270.0000
	             XTD: 45.1295
	          2theta: -19.9598
;
_diffrn_measurement_device       
;
Saturn724+ (2x2 bin mode)
;
_diffrn_measurement_device_details 
;
AFC10: Fixed Chi 2 circle
;
_diffrn_measurement_device_type  'Saturn724+ CCD'
_diffrn_measurement_method       'ω scans at fixed χ = 45°'
_diffrn_number_total             10063
_diffrn_orient_matrix_type       d*Trek
_diffrn_orient_matrix_UB_11      0.0018
_diffrn_orient_matrix_UB_12      -0.0257
_diffrn_orient_matrix_UB_13      -0.0435
_diffrn_orient_matrix_UB_21      -0.0006
_diffrn_orient_matrix_UB_22      0.0493
_diffrn_orient_matrix_UB_23      -0.0292
_diffrn_orient_matrix_UB_31      0.0406
_diffrn_orient_matrix_UB_32      -0.0061
_diffrn_orient_matrix_UB_33      -0.0112
_diffrn_radiation_detector       CCD
_diffrn_radiation_monochromator  'Graphite Monochromator'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Sealed Tube'
_diffrn_source_current           30.0000
_diffrn_source_power             1.5000
_diffrn_source_voltage           50.0000
_diffrn_special_details          
;
 ?
;
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6621
_reflns_number_total             7957
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2007)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'CIFTAB (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2014)'
_computing_structure_solution    
;
'SHELXT (Sheldrick, 2014)'
;
_refine_diff_density_max         1.660
_refine_diff_density_min         -0.896
_refine_diff_density_rms         0.138
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.347
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     571
_refine_ls_number_reflns         7957
_refine_ls_number_restraints     142
_refine_ls_R_factor_all          0.1618
_refine_ls_R_factor_gt           0.1450
_refine_ls_restrained_S_all      2.333
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3594
_refine_ls_wR_factor_ref         0.3734
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C21-C20 = C21A-C20
 1.54 with sigma of 0.01
 O7-C21 = O7A-C21A
 1.43 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
O7 \\sim C21 \\sim C22 \\sim C23 \\sim O7A \\sim C21A \\sim C22A \\sim C23A:
within 1.7A with sigma of 0.02 and sigma for terminal atoms of 0.04
Uanis(O7) \\sim Ueq, Uanis(C21) \\sim Ueq, Uanis(C22) \\sim Ueq, Uanis(C23)
\\sim Ueq, Uanis(C23A) \\sim Ueq, Uanis(C22A) \\sim Ueq, Uanis(O7A) \\sim Ueq,
Uanis(C21A) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Others
 Sof(H20C)=Sof(H20D)=Sof(O7A)=Sof(C21A)=Sof(H21C)=Sof(H21D)=Sof(C22A)=
 Sof(H22C)=Sof(H22D)=Sof(C23A)=Sof(H23C)=Sof(H23D)=1-FVAR(1)
 Sof(H20A)=Sof(H20B)=Sof(O7)=Sof(C21)=Sof(H21A)=Sof(H21B)=Sof(C22)=Sof(H22A)=
 Sof(H22B)=Sof(C23)=Sof(H23A)=Sof(H23B)=FVAR(1)
5.a Ternary CH refined with riding coordinates:
 C40(H40)
5.b Secondary CH2 refined with riding coordinates:
 C19(H19A,H19B), C20(H20A,H20B), C20(H20C,H20D), C28(H28A,H28B), C29(H29A,
 H29B), C30(H30A,H30B), C31(H31A,H31B), C32(H32A,H32B), C33(H33A,H33B),
 C34(H34A,H34B), C21(H21A,H21B), C22(H22A,H22B), C23(H23A,H23B), C21A(H21C,
 H21D), C22A(H22C,H22D), C23A(H23C,H23D)
5.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C15(H15), C18(H18), C24(H24), C27(H27),
 N1(H1), C35(H35), C36(H36), C38(H38), C39(H39)
5.d Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C14(H14A,H14B,H14C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
O1 O 0.31303(18) 0.71194(19) 0.47576(15) 0.0325(9) Uani 1 1 d . . . . .
O2 O 0.3853(2) 0.8187(2) 0.43328(18) 0.0462(11) Uani 1 1 d . . . . .
O3 O 0.5066(3) 0.9034(3) 0.4438(3) 0.0763(16) Uani 1 1 d . . . . .
O4 O 0.2302(2) 0.6169(2) 0.41403(15) 0.0422(10) Uani 1 1 d . . . . .
O5 O 0.1796(3) 0.6418(4) 0.2967(2) 0.0848(18) Uani 1 1 d . . . . .
O6 O 0.54987(19) 0.3168(2) 0.67791(16) 0.0406(10) Uani 1 1 d . . . . .
O8 O 0.46134(19) 0.2251(2) 0.61500(17) 0.0443(10) Uani 1 1 d . . . . .
C1 C 0.2658(3) 0.4571(3) 0.6296(2) 0.0328(12) Uani 1 1 d . . . . .
C2 C 0.2116(3) 0.4366(3) 0.6443(2) 0.0397(13) Uani 1 1 d . . . . .
H2 H 0.1793 0.4032 0.6215 0.048 Uiso 1 1 calc R . . . .
C3 C 0.2044(4) 0.4665(4) 0.6951(3) 0.0567(19) Uani 1 1 d . . . . .
H3 H 0.1675 0.4522 0.7056 0.068 Uiso 1 1 calc R . . . .
C4 C 0.2513(4) 0.5160(4) 0.7285(3) 0.0519(17) Uani 1 1 d . . . . .
H4 H 0.2465 0.5348 0.7618 0.062 Uiso 1 1 calc R . . . .
C5 C 0.3066(3) 0.5385(3) 0.7126(2) 0.0448(15) Uani 1 1 d . . . . .
H5 H 0.3380 0.5733 0.7349 0.054 Uiso 1 1 calc R . . . .
C6 C 0.3144(3) 0.5089(3) 0.6639(2) 0.0363(13) Uani 1 1 d . . . . .
C7 C 0.3734(3) 0.5261(3) 0.6413(2) 0.0347(12) Uani 1 1 d . . . . .
C8 C 0.3371(3) 0.5554(3) 0.5798(2) 0.0298(11) Uani 1 1 d . . . . .
C9 C 0.2900(3) 0.5040(3) 0.5467(2) 0.0295(11) Uani 1 1 d . . . . .
C10 C 0.2818(2) 0.4302(3) 0.5767(2) 0.0293(11) Uani 1 1 d . . . . .
C11 C 0.3541(3) 0.3971(3) 0.6017(2) 0.0306(12) Uani 1 1 d . . . . .
C12 C 0.4019(3) 0.4474(3) 0.6348(2) 0.0319(12) Uani 1 1 d . . . . .
C13 C 0.2294(3) 0.3743(3) 0.5398(2) 0.0328(12) Uani 1 1 d . . . . .
H13A H 0.2298 0.3281 0.5608 0.049 Uiso 1 1 calc GR . . . .
H13B H 0.2400 0.3625 0.5061 0.049 Uiso 1 1 calc GR . . . .
H13C H 0.1852 0.3972 0.5292 0.049 Uiso 1 1 calc GR . . . .
C14 C 0.4255(3) 0.5823(3) 0.6781(2) 0.0400(14) Uani 1 1 d . . . . .
H14A H 0.4039 0.6304 0.6796 0.060 Uiso 1 1 calc GR . . . .
H14B H 0.4607 0.5899 0.6620 0.060 Uiso 1 1 calc GR . . . .
H14C H 0.4446 0.5619 0.7159 0.060 Uiso 1 1 calc GR . . . .
C15 C 0.3713(3) 0.3211(3) 0.5931(2) 0.0323(12) Uani 1 1 d . . . . .
H15 H 0.3389 0.2878 0.5704 0.039 Uiso 1 1 calc R . . . .
C16 C 0.4378(3) 0.2969(3) 0.6195(2) 0.0347(12) Uani 1 1 d . . . . .
C17 C 0.4859(3) 0.3477(3) 0.6541(2) 0.0331(12) Uani 1 1 d . . . . .
C18 C 0.4680(3) 0.4227(3) 0.6616(2) 0.0329(12) Uani 1 1 d . . . . .
H18 H 0.5002 0.4562 0.6845 0.040 Uiso 1 1 calc R . . . .
C19 C 0.4125(3) 0.1698(3) 0.5820(3) 0.0497(16) Uani 1 1 d . . . . .
H19A H 0.3947 0.1857 0.5425 0.060 Uiso 1 1 calc R . . . .
H19B H 0.3752 0.1652 0.5966 0.060 Uiso 1 1 calc R . . . .
C20 C 0.6002(3) 0.3617(4) 0.7198(3) 0.0548(18) Uani 1 1 d D . . . .
H20A H 0.5829 0.3798 0.7490 0.066 Uiso 0.543(14) 1 calc R . P A 1
H20B H 0.6137 0.4055 0.7021 0.066 Uiso 0.543(14) 1 calc R . P A 1
H20C H 0.5911 0.3629 0.7554 0.066 Uiso 0.457(14) 1 calc R . P A 2
H20D H 0.6011 0.4138 0.7065 0.066 Uiso 0.457(14) 1 calc R . P A 2
C24 C 0.3472(2) 0.6254(3) 0.5591(2) 0.0299(11) Uani 1 1 d . . . . .
H24 H 0.3785 0.6596 0.5820 0.036 Uiso 1 1 calc R . . . .
C25 C 0.3092(3) 0.6451(3) 0.5021(2) 0.0308(12) Uani 1 1 d . . . . .
C26 C 0.2628(3) 0.5909(3) 0.4684(2) 0.0321(12) Uani 1 1 d . . . . .
C27 C 0.2535(2) 0.5211(3) 0.4903(2) 0.0286(11) Uani 1 1 d . . . . .
H27 H 0.2231 0.4857 0.4677 0.034 Uiso 1 1 calc R . . . .
C28 C 0.1740(3) 0.5734(3) 0.3778(2) 0.0365(13) Uani 1 1 d . . . . .
H28A H 0.1419 0.5624 0.3973 0.044 Uiso 1 1 calc R . . . .
H28B H 0.1896 0.5254 0.3671 0.044 Uiso 1 1 calc R . . . .
C29 C 0.1418(4) 0.6216(5) 0.3267(3) 0.078(3) Uani 1 1 d . . . . .
H29A H 0.1030 0.5940 0.3019 0.094 Uiso 1 1 calc R . . . .
H29B H 0.1250 0.6679 0.3389 0.094 Uiso 1 1 calc R . . . .
C30 C 0.3529(3) 0.7720(3) 0.5104(2) 0.0365(13) Uani 1 1 d . . . . .
H30A H 0.3992 0.7551 0.5286 0.044 Uiso 1 1 calc R . . . .
H30B H 0.3344 0.7869 0.5397 0.044 Uiso 1 1 calc R . . . .
C31 C 0.3506(3) 0.8388(3) 0.4708(3) 0.0417(14) Uani 1 1 d . . . . .
H31A H 0.3039 0.8513 0.4494 0.050 Uiso 1 1 calc R . . . .
H31B H 0.3715 0.8835 0.4928 0.050 Uiso 1 1 calc R . . . .
C32 C 0.3885(4) 0.8780(4) 0.3954(3) 0.062(2) Uani 1 1 d . . . . .
H32A H 0.3451 0.9039 0.3816 0.075 Uiso 1 1 calc R . . . .
H32B H 0.3973 0.8558 0.3629 0.075 Uiso 1 1 calc R . . . .
C33 C 0.4418(4) 0.9345(4) 0.4228(5) 0.089(3) Uani 1 1 d . . . . .
H33A H 0.4414 0.9741 0.3953 0.107 Uiso 1 1 calc R . . . .
H33B H 0.4312 0.9587 0.4538 0.107 Uiso 1 1 calc R . . . .
C34 C 0.5510(4) 0.9059(4) 0.4131(3) 0.0530(17) Uani 1 1 d . . . . .
H34A H 0.5837 0.9467 0.4277 0.064 Uiso 1 1 calc R . . . .
H34B H 0.5261 0.9166 0.3735 0.064 Uiso 1 1 calc R . . . .
O7 O 0.6871(6) 0.3044(8) 0.6997(5) 0.043(3) Uani 0.543(14) 1 d D U P A 1
C21 C 0.6596(6) 0.3075(8) 0.7448(6) 0.043(3) Uani 0.543(14) 1 d D U P A 1
H21A H 0.6920 0.3281 0.7793 0.051 Uiso 0.543(14) 1 calc R . P A 1
H21B H 0.6447 0.2574 0.7526 0.051 Uiso 0.543(14) 1 calc R . P A 1
C22 C 0.7463(6) 0.2589(7) 0.7180(6) 0.041(3) Uani 0.543(14) 1 d . U P A 1
H22A H 0.7343 0.2050 0.7144 0.049 Uiso 0.543(14) 1 calc R . P A 1
H22B H 0.7715 0.2695 0.7576 0.049 Uiso 0.543(14) 1 calc R . P A 1
C23 C 0.7890(7) 0.2770(7) 0.6820(6) 0.051(3) Uani 0.543(14) 1 d . U P A 1
H23A H 0.7616 0.2788 0.6420 0.061 Uiso 0.543(14) 1 calc R . P A 1
H23B H 0.8243 0.2390 0.6872 0.061 Uiso 0.543(14) 1 calc R . P A 1
O7A O 0.6899(8) 0.3095(10) 0.6789(6) 0.040(3) Uani 0.457(14) 1 d D U P A 2
C21A C 0.6685(6) 0.3205(9) 0.7274(7) 0.038(4) Uani 0.457(14) 1 d D U P A 2
H21C H 0.7038 0.3491 0.7554 0.045 Uiso 0.457(14) 1 calc R . P A 2
H21D H 0.6665 0.2705 0.7436 0.045 Uiso 0.457(14) 1 calc R . P A 2
C22A C 0.7456(7) 0.2599(8) 0.6861(7) 0.040(3) Uani 0.457(14) 1 d . U P A 2
H22C H 0.7485 0.2488 0.6489 0.048 Uiso 0.457(14) 1 calc R . P A 2
H22D H 0.7364 0.2119 0.7017 0.048 Uiso 0.457(14) 1 calc R . P A 2
C23A C 0.8117(7) 0.2879(8) 0.7226(7) 0.052(4) Uani 0.457(14) 1 d . U P A 2
H23C H 0.8130 0.2909 0.7618 0.063 Uiso 0.457(14) 1 calc R . P A 2
H23D H 0.8473 0.2535 0.7207 0.063 Uiso 0.457(14) 1 calc R . P A 2
N1 N 0.5949(3) 0.3532(4) 0.5813(3) 0.0645(18) Uani 1 1 d . . . . .
H1 H 0.6184 0.3174 0.6025 0.077 Uiso 1 1 calc R . . . .
C35 C 0.5367(4) 0.3360(4) 0.5450(3) 0.0591(19) Uani 1 1 d . . . . .
H35 H 0.5214 0.2856 0.5411 0.071 Uiso 1 1 calc R . . . .
C36 C 0.4979(4) 0.3929(4) 0.5123(3) 0.0577(18) Uani 1 1 d . . . . .
H36 H 0.4556 0.3808 0.4864 0.069 Uiso 1 1 calc R . . . .
C37 C 0.5203(3) 0.4686(3) 0.5170(3) 0.0444(15) Uani 1 1 d . . . . .
C38 C 0.5830(4) 0.4816(5) 0.5559(4) 0.070(2) Uani 1 1 d . . . . .
H38 H 0.6004 0.5311 0.5606 0.084 Uiso 1 1 calc R . . . .
C39 C 0.6203(4) 0.4245(4) 0.5877(4) 0.073(2) Uani 1 1 d . . . . .
H39 H 0.6631 0.4343 0.6136 0.088 Uiso 1 1 calc R . . . .
P1 P 0.71159(10) 0.66070(10) 0.62809(8) 0.0543(5) Uani 1 1 d . . . . .
F1 F 0.7769(3) 0.6519(3) 0.6833(2) 0.122(2) Uani 1 1 d . . . . .
F2 F 0.7167(3) 0.5709(2) 0.6171(2) 0.0984(17) Uani 1 1 d . . . . .
F3 F 0.6685(4) 0.6435(4) 0.6652(4) 0.157(3) Uani 1 1 d . . . . .
F4 F 0.6491(3) 0.6675(3) 0.5723(3) 0.118(2) Uani 1 1 d . . . . .
F5 F 0.7049(3) 0.7492(2) 0.6382(2) 0.1011(19) Uani 1 1 d . . . . .
F6 F 0.7575(3) 0.6801(4) 0.5911(3) 0.116(2) Uani 1 1 d . . . . .
Cl1 Cl 0.51438(16) 0.7298(2) 0.64251(17) 0.1464(15) Uani 1 1 d . . . . .
Cl2 Cl 0.53169(15) 0.8890(2) 0.67184(12) 0.1228(12) Uani 1 1 d . . . . .
Cl3 Cl 0.53559(13) 0.83886(16) 0.56293(11) 0.1010(9) Uani 1 1 d . . . . .
C40 C 0.5552(5) 0.8120(6) 0.6369(4) 0.093(3) Uani 1 1 d . . . . .
H40 H 0.6042 0.8039 0.6538 0.112 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C25 1.354(6) . ?
O1 C30 1.437(6) . ?
O2 C31 1.409(7) . ?
O2 C32 1.420(7) . ?
O3 C33 1.394(9) . ?
O3 C34 1.389(8) . ?
O4 C26 1.377(6) . ?
O4 C28 1.438(6) . ?
O5 C29 1.305(9) . ?
O5 C23 1.578(14) 5_666 ?
O5 C23A 1.353(14) 5_666 ?
O6 C17 1.381(6) . ?
O6 C20 1.443(7) . ?
O8 C16 1.364(6) . ?
O8 C19 1.447(7) . ?
C1 C2 1.353(8) . ?
C1 C6 1.415(8) . ?
C1 C10 1.541(7) . ?
C2 H2 0.9300 . ?
C2 C3 1.424(9) . ?
C3 H3 0.9300 . ?
C3 C4 1.363(10) . ?
C4 H4 0.9300 . ?
C4 C5 1.400(9) . ?
C5 H5 0.9300 . ?
C5 C6 1.381(8) . ?
C6 C7 1.548(8) . ?
C7 C8 1.553(7) . ?
C7 C12 1.528(7) . ?
C7 C14 1.525(7) . ?
C8 C9 1.384(7) . ?
C8 C24 1.371(7) . ?
C9 C10 1.528(7) . ?
C9 C27 1.391(7) . ?
C10 C11 1.546(7) . ?
C10 C13 1.526(7) . ?
C11 C12 1.380(7) . ?
C11 C15 1.409(7) . ?
C12 C18 1.392(7) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15 0.9300 . ?
C15 C16 1.392(7) . ?
C16 C17 1.402(7) . ?
C17 C18 1.391(7) . ?
C18 H18 0.9300 . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 C34 1.510(8) 5_666 ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C20 H20C 0.9700 . ?
C20 H20D 0.9700 . ?
C20 C21 1.521(9) . ?
C20 C21A 1.555(9) . ?
C24 H24 0.9300 . ?
C24 C25 1.419(7) . ?
C25 C26 1.415(7) . ?
C26 C27 1.375(7) . ?
C27 H27 0.9300 . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C28 C29 1.489(9) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C30 C31 1.518(7) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C32 C33 1.475(11) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C34 C19 1.510(8) 5_666 ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
O7 C21 1.425(9) . ?
O7 C22 1.415(16) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 C23 1.497(19) . ?
C23 O5 1.578(14) 5_666 ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
O7A C21A 1.435(9) . ?
O7A C22A 1.42(2) . ?
C21A H21C 0.9700 . ?
C21A H21D 0.9700 . ?
C22A H22C 0.9700 . ?
C22A H22D 0.9700 . ?
C22A C23A 1.46(2) . ?
C23A O5 1.353(14) 5_666 ?
C23A H23C 0.9700 . ?
C23A H23D 0.9700 . ?
N1 H1 0.8600 . ?
N1 C35 1.288(10) . ?
N1 C39 1.342(9) . ?
C35 H35 0.9300 . ?
C35 C36 1.368(10) . ?
C36 H36 0.9300 . ?
C36 C37 1.395(9) . ?
C37 C37 1.470(12) 5_666 ?
C37 C38 1.367(10) . ?
C38 H38 0.9300 . ?
C38 C39 1.349(10) . ?
C39 H39 0.9300 . ?
P1 F1 1.592(6) . ?
P1 F2 1.601(4) . ?
P1 F3 1.523(5) . ?
P1 F4 1.565(5) . ?
P1 F5 1.578(4) . ?
P1 F6 1.576(6) . ?
Cl1 C40 1.701(10) . ?
Cl2 C40 1.759(11) . ?
Cl3 C40 1.813(10) . ?
C40 H40 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
C25 O1 C30 117.0(4) . . ?
C31 O2 C32 114.2(5) . . ?
C34 O3 C33 121.9(7) . . ?
C26 O4 C28 118.5(4) . . ?
C29 O5 C23 108.3(8) . 5_666 ?
C29 O5 C23A 128.9(10) . 5_666 ?
C17 O6 C20 118.0(4) . . ?
C16 O8 C19 116.9(4) . . ?
C2 C1 C6 120.5(5) . . ?
C2 C1 C10 126.4(5) . . ?
C6 C1 C10 113.2(5) . . ?
C1 C2 H2 120.3 . . ?
C1 C2 C3 119.4(6) . . ?
C3 C2 H2 120.3 . . ?
C2 C3 H3 119.8 . . ?
C4 C3 C2 120.4(6) . . ?
C4 C3 H3 119.8 . . ?
C3 C4 H4 119.9 . . ?
C3 C4 C5 120.2(6) . . ?
C5 C4 H4 119.9 . . ?
C4 C5 H5 120.1 . . ?
C6 C5 C4 119.8(6) . . ?
C6 C5 H5 120.1 . . ?
C1 C6 C7 114.0(5) . . ?
C5 C6 C1 119.8(6) . . ?
C5 C6 C7 126.2(5) . . ?
C6 C7 C8 103.7(4) . . ?
C12 C7 C6 104.5(4) . . ?
C12 C7 C8 105.7(4) . . ?
C14 C7 C6 113.8(5) . . ?
C14 C7 C8 113.6(4) . . ?
C14 C7 C12 114.5(5) . . ?
C9 C8 C7 113.2(4) . . ?
C24 C8 C7 125.4(5) . . ?
C24 C8 C9 121.4(5) . . ?
C8 C9 C10 115.4(4) . . ?
C8 C9 C27 120.5(5) . . ?
C27 C9 C10 124.1(5) . . ?
C1 C10 C11 103.5(4) . . ?
C9 C10 C1 104.7(4) . . ?
C9 C10 C11 104.9(4) . . ?
C13 C10 C1 113.2(4) . . ?
C13 C10 C9 114.8(4) . . ?
C13 C10 C11 114.6(4) . . ?
C12 C11 C10 114.9(4) . . ?
C12 C11 C15 121.2(5) . . ?
C15 C11 C10 123.8(5) . . ?
C11 C12 C7 113.9(5) . . ?
C11 C12 C18 119.8(5) . . ?
C18 C12 C7 126.2(5) . . ?
C10 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
C10 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C7 C14 H14A 109.5 . . ?
C7 C14 H14B 109.5 . . ?
C7 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C11 C15 H15 120.6 . . ?
C16 C15 C11 118.7(5) . . ?
C16 C15 H15 120.6 . . ?
O8 C16 C15 124.9(5) . . ?
O8 C16 C17 115.1(5) . . ?
C15 C16 C17 120.0(5) . . ?
O6 C17 C16 114.4(4) . . ?
O6 C17 C18 125.1(5) . . ?
C18 C17 C16 120.4(5) . . ?
C12 C18 H18 120.1 . . ?
C17 C18 C12 119.8(5) . . ?
C17 C18 H18 120.1 . . ?
O8 C19 H19A 110.3 . . ?
O8 C19 H19B 110.3 . . ?
O8 C19 C34 107.2(5) . 5_666 ?
H19A C19 H19B 108.5 . . ?
C34 C19 H19A 110.3 5_666 . ?
C34 C19 H19B 110.3 5_666 . ?
O6 C20 H20A 110.7 . . ?
O6 C20 H20B 110.7 . . ?
O6 C20 H20C 110.7 . . ?
O6 C20 H20D 110.7 . . ?
O6 C20 C21 105.1(7) . . ?
O6 C20 C21A 105.0(7) . . ?
H20A C20 H20B 108.8 . . ?
H20C C20 H20D 108.8 . . ?
C21 C20 H20A 110.7 . . ?
C21 C20 H20B 110.7 . . ?
C21A C20 H20C 110.7 . . ?
C21A C20 H20D 110.7 . . ?
C8 C24 H24 120.4 . . ?
C8 C24 C25 119.2(5) . . ?
C25 C24 H24 120.4 . . ?
O1 C25 C24 126.2(5) . . ?
O1 C25 C26 115.3(4) . . ?
C26 C25 C24 118.5(5) . . ?
O4 C26 C25 112.4(5) . . ?
C27 C26 O4 126.5(5) . . ?
C27 C26 C25 121.1(5) . . ?
C9 C27 H27 120.4 . . ?
C26 C27 C9 119.2(5) . . ?
C26 C27 H27 120.4 . . ?
O4 C28 H28A 110.5 . . ?
O4 C28 H28B 110.5 . . ?
O4 C28 C29 106.4(5) . . ?
H28A C28 H28B 108.6 . . ?
C29 C28 H28A 110.5 . . ?
C29 C28 H28B 110.5 . . ?
O5 C29 C28 117.1(7) . . ?
O5 C29 H29A 108.0 . . ?
O5 C29 H29B 108.0 . . ?
C28 C29 H29A 108.0 . . ?
C28 C29 H29B 108.0 . . ?
H29A C29 H29B 107.3 . . ?
O1 C30 H30A 110.4 . . ?
O1 C30 H30B 110.4 . . ?
O1 C30 C31 106.5(4) . . ?
H30A C30 H30B 108.6 . . ?
C31 C30 H30A 110.4 . . ?
C31 C30 H30B 110.4 . . ?
O2 C31 C30 109.1(4) . . ?
O2 C31 H31A 109.9 . . ?
O2 C31 H31B 109.9 . . ?
C30 C31 H31A 109.9 . . ?
C30 C31 H31B 109.9 . . ?
H31A C31 H31B 108.3 . . ?
O2 C32 H32A 109.2 . . ?
O2 C32 H32B 109.2 . . ?
O2 C32 C33 112.1(6) . . ?
H32A C32 H32B 107.9 . . ?
C33 C32 H32A 109.2 . . ?
C33 C32 H32B 109.2 . . ?
O3 C33 C32 113.9(6) . . ?
O3 C33 H33A 108.8 . . ?
O3 C33 H33B 108.8 . . ?
C32 C33 H33A 108.8 . . ?
C32 C33 H33B 108.8 . . ?
H33A C33 H33B 107.7 . . ?
O3 C34 C19 109.9(5) . 5_666 ?
O3 C34 H34A 109.7 . . ?
O3 C34 H34B 109.7 . . ?
C19 C34 H34A 109.7 5_666 . ?
C19 C34 H34B 109.7 5_666 . ?
H34A C34 H34B 108.2 . . ?
C22 O7 C21 108.0(10) . . ?
C20 C21 H21A 111.6 . . ?
C20 C21 H21B 111.6 . . ?
O7 C21 C20 101.0(9) . . ?
O7 C21 H21A 111.6 . . ?
O7 C21 H21B 111.6 . . ?
H21A C21 H21B 109.4 . . ?
O7 C22 H22A 109.9 . . ?
O7 C22 H22B 109.9 . . ?
O7 C22 C23 108.9(10) . . ?
H22A C22 H22B 108.3 . . ?
C23 C22 H22A 109.9 . . ?
C23 C22 H22B 109.9 . . ?
O5 C23 H23A 110.8 5_666 . ?
O5 C23 H23B 110.8 5_666 . ?
C22 C23 O5 104.7(10) . 5_666 ?
C22 C23 H23A 110.8 . . ?
C22 C23 H23B 110.8 . . ?
H23A C23 H23B 108.9 . . ?
C22A O7A C21A 116.8(12) . . ?
C20 C21A H21C 107.5 . . ?
C20 C21A H21D 107.5 . . ?
O7A C21A C20 119.4(11) . . ?
O7A C21A H21C 107.5 . . ?
O7A C21A H21D 107.5 . . ?
H21C C21A H21D 107.0 . . ?
O7A C22A H22C 108.2 . . ?
O7A C22A H22D 108.2 . . ?
O7A C22A C23A 116.3(13) . . ?
H22C C22A H22D 107.4 . . ?
C23A C22A H22C 108.2 . . ?
C23A C22A H22D 108.2 . . ?
O5 C23A C22A 107.1(13) 5_666 . ?
O5 C23A H23C 110.3 5_666 . ?
O5 C23A H23D 110.3 5_666 . ?
C22A C23A H23C 110.3 . . ?
C22A C23A H23D 110.3 . . ?
H23C C23A H23D 108.5 . . ?
C35 N1 H1 118.5 . . ?
C35 N1 C39 123.0(7) . . ?
C39 N1 H1 118.5 . . ?
N1 C35 H35 120.5 . . ?
N1 C35 C36 119.0(7) . . ?
C36 C35 H35 120.5 . . ?
C35 C36 H36 119.3 . . ?
C35 C36 C37 121.4(7) . . ?
C37 C36 H36 119.3 . . ?
C36 C37 C37 122.9(8) . 5_666 ?
C38 C37 C36 115.7(6) . . ?
C38 C37 C37 121.4(7) . 5_666 ?
C37 C38 H38 119.1 . . ?
C39 C38 C37 121.8(7) . . ?
C39 C38 H38 119.1 . . ?
N1 C39 C38 119.1(8) . . ?
N1 C39 H39 120.5 . . ?
C38 C39 H39 120.5 . . ?
F1 P1 F2 88.1(3) . . ?
F3 P1 F1 88.2(4) . . ?
F3 P1 F2 89.9(3) . . ?
F3 P1 F4 93.8(4) . . ?
F3 P1 F5 89.7(3) . . ?
F3 P1 F6 178.4(5) . . ?
F4 P1 F1 177.5(4) . . ?
F4 P1 F2 90.3(3) . . ?
F4 P1 F5 88.6(3) . . ?
F4 P1 F6 87.5(4) . . ?
F5 P1 F1 93.0(3) . . ?
F5 P1 F2 178.8(4) . . ?
F6 P1 F1 90.6(4) . . ?
F6 P1 F2 91.2(3) . . ?
F6 P1 F5 89.3(3) . . ?
Cl1 C40 Cl2 111.8(6) . . ?
Cl1 C40 Cl3 110.6(5) . . ?
Cl1 C40 H40 108.9 . . ?
Cl2 C40 Cl3 107.5(6) . . ?
Cl2 C40 H40 108.9 . . ?
Cl3 C40 H40 108.9 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C28 H28B F2 0.97 2.51 3.378(7) 148.4 5_666
C30 H30B O4 0.97 2.65 3.540(7) 152.7 7_566
C23 H23A O4 0.97 2.34 2.946(14) 120.2 5_666
N1 H1 O2 0.86 2.53 3.066(7) 121.4 5_666
N1 H1 O7 0.86 2.38 3.061(14) 136.3 .
N1 H1 O7A 0.86 2.00 2.690(16) 136.9 .

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C25 C26 O4 0.5(6) . . . . ?
O1 C25 C26 C27 -179.2(4) . . . . ?
O1 C30 C31 O2 -67.4(6) . . . . ?
O2 C32 C33 O3 59.3(10) . . . . ?
O4 C26 C27 C9 -179.1(5) . . . . ?
O4 C28 C29 O5 59.2(9) . . . . ?
O6 C17 C18 C12 179.4(5) . . . . ?
O6 C20 C21 O7 74.7(11) . . . . ?
O6 C20 C21A O7A 57.5(16) . . . . ?
O8 C16 C17 O6 0.4(7) . . . . ?
O8 C16 C17 C18 179.6(5) . . . . ?
C1 C2 C3 C4 0.6(9) . . . . ?
C1 C6 C7 C8 55.8(5) . . . . ?
C1 C6 C7 C12 -54.7(5) . . . . ?
C1 C6 C7 C14 179.6(4) . . . . ?
C1 C10 C11 C12 -56.6(5) . . . . ?
C1 C10 C11 C15 121.9(5) . . . . ?
C2 C1 C6 C5 0.0(8) . . . . ?
C2 C1 C6 C7 179.7(5) . . . . ?
C2 C1 C10 C9 125.1(5) . . . . ?
C2 C1 C10 C11 -125.3(5) . . . . ?
C2 C1 C10 C13 -0.7(7) . . . . ?
C2 C3 C4 C5 0.7(9) . . . . ?
C3 C4 C5 C6 -1.7(9) . . . . ?
C4 C5 C6 C1 1.3(8) . . . . ?
C4 C5 C6 C7 -178.4(5) . . . . ?
C5 C6 C7 C8 -124.5(5) . . . . ?
C5 C6 C7 C12 125.0(5) . . . . ?
C5 C6 C7 C14 -0.7(7) . . . . ?
C6 C1 C2 C3 -1.0(8) . . . . ?
C6 C1 C10 C9 -54.3(5) . . . . ?
C6 C1 C10 C11 55.3(5) . . . . ?
C6 C1 C10 C13 179.9(4) . . . . ?
C6 C7 C8 C9 -56.0(5) . . . . ?
C6 C7 C8 C24 121.7(5) . . . . ?
C6 C7 C12 C11 54.5(6) . . . . ?
C6 C7 C12 C18 -121.2(6) . . . . ?
C7 C8 C9 C10 1.0(6) . . . . ?
C7 C8 C9 C27 -179.4(5) . . . . ?
C7 C8 C24 C25 -178.6(5) . . . . ?
C7 C12 C18 C17 176.5(5) . . . . ?
C8 C7 C12 C11 -54.6(6) . . . . ?
C8 C7 C12 C18 129.7(5) . . . . ?
C8 C9 C10 C1 54.9(6) . . . . ?
C8 C9 C10 C11 -53.7(6) . . . . ?
C8 C9 C10 C13 179.7(4) . . . . ?
C8 C9 C27 C26 -2.5(7) . . . . ?
C8 C24 C25 O1 179.5(5) . . . . ?
C8 C24 C25 C26 -1.0(7) . . . . ?
C9 C8 C24 C25 -1.0(8) . . . . ?
C9 C10 C11 C12 52.8(6) . . . . ?
C9 C10 C11 C15 -128.6(5) . . . . ?
C10 C1 C2 C3 179.7(5) . . . . ?
C10 C1 C6 C5 179.5(5) . . . . ?
C10 C1 C6 C7 -0.8(6) . . . . ?
C10 C9 C27 C26 177.1(5) . . . . ?
C10 C11 C12 C7 1.1(6) . . . . ?
C10 C11 C12 C18 177.1(5) . . . . ?
C10 C11 C15 C16 -177.8(5) . . . . ?
C11 C12 C18 C17 1.0(8) . . . . ?
C11 C15 C16 O8 179.8(5) . . . . ?
C11 C15 C16 C17 0.6(8) . . . . ?
C12 C7 C8 C9 53.6(6) . . . . ?
C12 C7 C8 C24 -128.7(6) . . . . ?
C12 C11 C15 C16 0.7(8) . . . . ?
C13 C10 C11 C12 179.7(4) . . . . ?
C13 C10 C11 C15 -1.8(7) . . . . ?
C14 C7 C8 C9 179.9(5) . . . . ?
C14 C7 C8 C24 -2.3(8) . . . . ?
C14 C7 C12 C11 179.7(5) . . . . ?
C14 C7 C12 C18 4.0(8) . . . . ?
C15 C11 C12 C7 -177.5(5) . . . . ?
C15 C11 C12 C18 -1.5(8) . . . . ?
C15 C16 C17 O6 179.7(5) . . . . ?
C15 C16 C17 C18 -1.1(8) . . . . ?
C16 O8 C19 C34 -175.8(5) . . . 5_666 ?
C16 C17 C18 C12 0.3(8) . . . . ?
C17 O6 C20 C21 170.4(7) . . . . ?
C17 O6 C20 C21A -167.4(8) . . . . ?
C19 O8 C16 C15 -2.3(8) . . . . ?
C19 O8 C16 C17 177.0(5) . . . . ?
C20 O6 C17 C16 -172.2(5) . . . . ?
C20 O6 C17 C18 8.6(8) . . . . ?
C24 C8 C9 C10 -176.8(5) . . . . ?
C24 C8 C9 C27 2.8(8) . . . . ?
C24 C25 C26 O4 -179.1(4) . . . . ?
C24 C25 C26 C27 1.2(8) . . . . ?
C25 O1 C30 C31 178.4(4) . . . . ?
C25 C26 C27 C9 0.5(8) . . . . ?
C26 O4 C28 C29 170.1(6) . . . . ?
C27 C9 C10 C1 -124.7(5) . . . . ?
C27 C9 C10 C11 126.8(5) . . . . ?
C27 C9 C10 C13 0.1(7) . . . . ?
C28 O4 C26 C25 -170.1(4) . . . . ?
C28 O4 C26 C27 9.5(8) . . . . ?
C30 O1 C25 C24 -8.1(7) . . . . ?
C30 O1 C25 C26 172.3(4) . . . . ?
C31 O2 C32 C33 79.8(7) . . . . ?
C32 O2 C31 C30 -177.9(5) . . . . ?
C33 O3 C34 C19 -138.2(7) . . . 5_666 ?
C34 O3 C33 C32 97.0(8) . . . . ?
O7 C22 C23 O5 73.9(13) . . . 5_666 ?
C21 C20 C21A O7A 151(4) . . . . ?
C21 O7 C22 C23 -159.7(13) . . . . ?
C22 O7 C21 C20 176.5(11) . . . . ?
C23 O5 C29 C28 -93.8(10) 5_666 . . . ?
O7A C22A C23A O5 -52(2) . . . 5_666 ?
C21A C20 C21 O7 -18(2) . . . . ?
C21A O7A C22A C23A -70(2) . . . . ?
C22A O7A C21A C20 -168.8(13) . . . . ?
C23A O5 C29 C28 -131.0(11) 5_666 . . . ?
N1 C35 C36 C37 0.9(10) . . . . ?
C35 N1 C39 C38 2.0(12) . . . . ?
C35 C36 C37 C37 -179.5(7) . . . 5_666 ?
C35 C36 C37 C38 0.2(10) . . . . ?
C36 C37 C38 C39 -0.3(11) . . . . ?
C37 C37 C38 C39 179.5(8) 5_666 . . . ?
C37 C38 C39 N1 -0.8(13) . . . . ?
C39 N1 C35 C36 -2.0(11) . . . . ?

_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_mx4011a
_database_code_depnum_ccdc_archive 'CCDC 1427869'
_audit_update_record             
;
2015-09-28 deposited with the CCDC.
2015-11-02 downloaded from the CCDC.
;
_audit_creation_date             2015-08-14
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_shelxl_version_number           2013-4
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C68 H76 O16, 2(C12 H12 N O), 2(F6 P), 2(H2 O)'
_chemical_formula_sum            'C92 H104 F12 N2 O20 P2'
_chemical_formula_weight         1847.71
_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'
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'

_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                   12.778(12)
_cell_length_b                   12.983(14)
_cell_length_c                   14.022(14)
_cell_angle_alpha                108.815(19)
_cell_angle_beta                 93.025(12)
_cell_angle_gamma                100.752(11)
_cell_volume                     2147(4)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    7692
_cell_measurement_temperature    173.1500
_cell_measurement_theta_max      27.4441
_cell_measurement_theta_min      1.5457
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.151
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.5920
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrystalClear (Rigaku Inc., 2007)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.429
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             968
_exptl_crystal_size_max          0.144
_exptl_crystal_size_mid          0.086
_exptl_crystal_size_min          0.068
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0885
_diffrn_reflns_av_unetI/netI     0.0791
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            29359
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         27.385
_diffrn_reflns_theta_min         1.546
_diffrn_ambient_temperature      173.1500
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_details      
;
scan:
	Number of images: 360
	           Slice: -110.0000 - 70.0000
	     Image width: 0.5000
	        Exp time: 10.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 45.0000
	             Phi: 90.0000
	             XTD: 45.3505
	          2theta: -19.9355
scan:
	Number of images: 336
	           Slice: -110.0000 - 58.0000
	     Image width: 0.5000
	        Exp time: 10.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 45.0000
	             Phi: 270.0000
	             XTD: 45.3505
	          2theta: -19.9355
scan:
	Number of images: 332
	           Slice: -110.0000 - 56.0000
	     Image width: 0.5000
	        Exp time: 10.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 45.0000
	             Phi: 180.0000
	             XTD: 45.3505
	          2theta: -19.9355
scan:
	Number of images: 200
	           Slice: -42.5000 - 57.5000
	     Image width: 0.5000
	        Exp time: 10.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 45.0000
	             Phi: 0.0000
	             XTD: 45.3505
	          2theta: -19.9355
;
_diffrn_measurement_device       
;
Saturn724+ (2x2 bin mode)
;
_diffrn_measurement_device_details 
;
AFC10: Fixed Chi 2 circle
;
_diffrn_measurement_device_type  'MM007-HF CCD(Saturn 724+)'
_diffrn_measurement_method       'ω scans at fixed χ = 45°'
_diffrn_number_total             9626
_diffrn_orient_matrix_type       d*Trek
_diffrn_orient_matrix_UB_11      0.0030
_diffrn_orient_matrix_UB_12      -0.0234
_diffrn_orient_matrix_UB_13      -0.0767
_diffrn_orient_matrix_UB_21      0.0237
_diffrn_orient_matrix_UB_22      0.0697
_diffrn_orient_matrix_UB_23      -0.0391
_diffrn_orient_matrix_UB_31      0.0756
_diffrn_orient_matrix_UB_32      0.0011
_diffrn_orient_matrix_UB_33      -0.0070
_diffrn_radiation_detector       CCD
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating Anode'
_diffrn_source_current           24.0000
_diffrn_source_power             1.2000
_diffrn_source_voltage           50.0000
_diffrn_special_details          
;
 ?
;
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8297
_reflns_number_total             9623
_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       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2007)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'CIFTAB (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2014)'
_computing_structure_solution    
;
'SHELXT (Sheldrick, 2014)'
;
_refine_diff_density_max         0.472
_refine_diff_density_min         -0.411
_refine_diff_density_rms         0.079
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.525
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     583
_refine_ls_number_reflns         9623
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1081
_refine_ls_R_factor_gt           0.0950
_refine_ls_restrained_S_all      1.525
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2632
_refine_ls_wR_factor_ref         0.2738
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2.a Free rotating group:
 O10(H10A,H10B)
2.b Secondary CH2 refined with riding coordinates:
 C17(H17A,H17B), C18(H18A,H18B), C25(H25A,H25B), C26(H26A,H26B), C27(H27A,
 H27B), C28(H28A,H28B), C29(H29A,H29B), C30(H30A,H30B), C31(H31A,H31B),
 C32(H32A,H32B), C33(H33A,H33B), C34(H34A,H34B)
2.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C13(H13), C16(H16), C21(H21), C24(H24),
 N1(H1), C35(H35), C36(H36), C38(H38), C39(H39), C41(H41), C42(H42), C44(H44),
 C45(H45)
2.d Idealised Me refined as rotating group:
 C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C46(H46A,H46B,H46C)
;
_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
O1 O 0.64274(16) 0.80488(18) 0.11530(16) 0.0365(5) Uani 1 1 d . . . . .
O2 O 0.57480(16) 1.00075(17) 0.14280(16) 0.0350(5) Uani 1 1 d . . . . .
O3 O 0.12854(18) 0.57503(17) 0.43503(16) 0.0369(5) Uani 1 1 d . . . . .
O4 O 0.21420(18) 0.53640(18) 0.61385(17) 0.0396(5) Uani 1 1 d . . . . .
O5 O 0.31200(17) 0.75906(17) 0.76318(15) 0.0372(5) Uani 1 1 d . . . . .
O6 O 0.06767(19) 0.75867(17) 0.47000(17) 0.0393(5) Uani 1 1 d . . . . .
O7 O 0.07545(18) 0.9049(2) 0.67723(17) 0.0439(6) Uani 1 1 d . . . . .
O8 O 0.13244(17) 1.09285(18) 0.86219(17) 0.0385(5) Uani 1 1 d . . . . .
C1 C 0.1407(2) 0.7011(2) 0.0465(2) 0.0321(6) Uani 1 1 d . . . . .
C2 C 0.0584(2) 0.7068(3) -0.0194(2) 0.0338(7) Uani 1 1 d . . . . .
H2 H 0.0341 0.7725 -0.0075 0.041 Uiso 1 1 calc R . . . .
C3 C 0.0125(2) 0.6127(3) -0.1040(2) 0.0382(7) Uani 1 1 d . . . . .
H3 H -0.0433 0.6159 -0.1475 0.046 Uiso 1 1 calc R . . . .
C4 C 0.0485(2) 0.5168(3) -0.1229(2) 0.0383(7) Uani 1 1 d . . . . .
H4 H 0.0179 0.4554 -0.1798 0.046 Uiso 1 1 calc R . . . .
C5 C 0.1316(2) 0.5096(3) -0.0574(2) 0.0348(7) Uani 1 1 d . . . . .
H5 H 0.1561 0.4438 -0.0708 0.042 Uiso 1 1 calc R . . . .
C6 C 0.1774(2) 0.6018(2) 0.0283(2) 0.0293(6) Uani 1 1 d . . . . .
C7 C 0.2654(2) 0.6071(2) 0.1101(2) 0.0299(6) Uani 1 1 d . . . . .
C8 C 0.2152(2) 0.6436(2) 0.2101(2) 0.0288(6) Uani 1 1 d . . . . .
C9 C 0.1785(2) 0.7420(2) 0.2279(2) 0.0307(6) Uani 1 1 d . . . . .
C10 C 0.1969(2) 0.7956(2) 0.1450(2) 0.0293(6) Uani 1 1 d . . . . .
C11 C 0.3183(2) 0.8074(2) 0.1350(2) 0.0292(6) Uani 1 1 d . . . . .
C12 C 0.3542(2) 0.7089(2) 0.1170(2) 0.0286(6) Uani 1 1 d . . . . .
C13 C 0.4619(2) 0.7085(2) 0.1071(2) 0.0314(6) Uani 1 1 d . . . . .
H13 H 0.4855 0.6422 0.0934 0.038 Uiso 1 1 calc R . . . .
C14 C 0.5351(2) 0.8079(2) 0.1176(2) 0.0323(6) Uani 1 1 d . . . . .
C15 C 0.4985(2) 0.9069(2) 0.1345(2) 0.0314(6) Uani 1 1 d . . . . .
C16 C 0.3894(2) 0.9065(2) 0.1438(2) 0.0309(6) Uani 1 1 d . . . . .
H16 H 0.3647 0.9721 0.1558 0.037 Uiso 1 1 calc R . . . .
C17 C 0.6901(2) 0.8263(3) 0.0315(2) 0.0399(7) Uani 1 1 d . . . . .
H17A H 0.6806 0.8978 0.0289 0.048 Uiso 1 1 calc R . . . .
H17B H 0.6561 0.7690 -0.0317 0.048 Uiso 1 1 calc R . . . .
C18 C 0.5354(2) 1.0969(2) 0.1430(2) 0.0360(7) Uani 1 1 d . . . . .
H18A H 0.5023 1.1246 0.2042 0.043 Uiso 1 1 calc R . . . .
H18B H 0.4818 1.0777 0.0849 0.043 Uiso 1 1 calc R . . . .
C19 C 0.3047(2) 0.4994(2) 0.0906(2) 0.0351(7) Uani 1 1 d . . . . .
H19A H 0.2452 0.4397 0.0854 0.053 Uiso 1 1 calc GR . . . .
H19B H 0.3571 0.5077 0.1456 0.053 Uiso 1 1 calc GR . . . .
H19C H 0.3365 0.4829 0.0284 0.053 Uiso 1 1 calc GR . . . .
C20 C 0.1560(2) 0.9024(2) 0.1641(2) 0.0340(6) Uani 1 1 d . . . . .
H20A H 0.1706 0.9311 0.1099 0.051 Uiso 1 1 calc GR . . . .
H20B H 0.1915 0.9566 0.2273 0.051 Uiso 1 1 calc GR . . . .
H20C H 0.0800 0.8871 0.1672 0.051 Uiso 1 1 calc GR . . . .
C21 C 0.2012(2) 0.5855(2) 0.2788(2) 0.0308(6) Uani 1 1 d . . . . .
H21 H 0.2263 0.5202 0.2675 0.037 Uiso 1 1 calc R . . . .
C22 C 0.1499(2) 0.6256(2) 0.3641(2) 0.0313(6) Uani 1 1 d . . . . .
C23 C 0.1143(2) 0.7261(2) 0.3825(2) 0.0329(6) Uani 1 1 d . . . . .
C24 C 0.1287(2) 0.7835(2) 0.3132(2) 0.0314(6) Uani 1 1 d . . . . .
H24 H 0.1047 0.8493 0.3245 0.038 Uiso 1 1 calc R . . . .
C25 C 0.1720(3) 0.4797(3) 0.4294(2) 0.0366(7) Uani 1 1 d . . . . .
H25A H 0.2481 0.4955 0.4232 0.044 Uiso 1 1 calc R . . . .
H25B H 0.1368 0.4171 0.3702 0.044 Uiso 1 1 calc R . . . .
C26 C 0.1547(3) 0.4512(2) 0.5241(2) 0.0376(7) Uani 1 1 d . . . . .
H26A H 0.0789 0.4406 0.5318 0.045 Uiso 1 1 calc R . . . .
H26B H 0.1762 0.3816 0.5170 0.045 Uiso 1 1 calc R . . . .
C27 C 0.1577(3) 0.6203(3) 0.6638(2) 0.0381(7) Uani 1 1 d . . . . .
H27A H 0.0848 0.5857 0.6682 0.046 Uiso 1 1 calc R . . . .
H27B H 0.1546 0.6700 0.6253 0.046 Uiso 1 1 calc R . . . .
C28 C 0.2155(2) 0.6854(3) 0.7691(2) 0.0370(7) Uani 1 1 d . . . . .
H28A H 0.1691 0.7283 0.8097 0.044 Uiso 1 1 calc R . . . .
H28B H 0.2333 0.6343 0.8017 0.044 Uiso 1 1 calc R . . . .
C29 C 0.3709(3) 0.8141(3) 0.8616(2) 0.0372(7) Uani 1 1 d . . . . .
H29A H 0.3974 0.7604 0.8855 0.045 Uiso 1 1 calc R . . . .
H29B H 0.3242 0.8481 0.9089 0.045 Uiso 1 1 calc R . . . .
C30 C 0.0361(2) 0.8626(2) 0.4978(2) 0.0354(7) Uani 1 1 d . . . . .
H30A H -0.0179 0.8623 0.4464 0.043 Uiso 1 1 calc R . . . .
H30B H 0.0973 0.9225 0.5050 0.043 Uiso 1 1 calc R . . . .
C31 C -0.0088(3) 0.8782(3) 0.5976(2) 0.0381(7) Uani 1 1 d . . . . .
H31A H -0.0479 0.9377 0.6111 0.046 Uiso 1 1 calc R . . . .
H31B H -0.0584 0.8103 0.5940 0.046 Uiso 1 1 calc R . . . .
C32 C 0.0397(3) 0.9064(3) 0.7720(2) 0.0407(7) Uani 1 1 d . . . . .
H32A H 0.0241 0.8313 0.7745 0.049 Uiso 1 1 calc R . . . .
H32B H -0.0255 0.9348 0.7798 0.049 Uiso 1 1 calc R . . . .
C33 C 0.1262(3) 0.9798(3) 0.8569(2) 0.0406(7) Uani 1 1 d . . . . .
H33A H 0.1088 0.9711 0.9208 0.049 Uiso 1 1 calc R . . . .
H33B H 0.1946 0.9593 0.8436 0.049 Uiso 1 1 calc R . . . .
C34 C 0.1905(2) 1.1734(3) 0.9538(2) 0.0402(7) Uani 1 1 d . . . . .
H34A H 0.1579 1.1599 1.0108 0.048 Uiso 1 1 calc R . . . .
H34B H 0.1831 1.2468 0.9550 0.048 Uiso 1 1 calc R . . . .
O9 O 0.7713(2) -0.2334(2) 0.39069(19) 0.0511(6) Uani 1 1 d . . . . .
N1 N 0.5167(2) 0.3436(2) 0.5839(2) 0.0454(7) Uani 1 1 d . . . . .
H1 H 0.4866 0.3997 0.6026 0.054 Uiso 1 1 calc R . . . .
C35 C 0.5142(3) 0.2758(3) 0.6389(3) 0.0435(8) Uani 1 1 d . . . . .
H35 H 0.4806 0.2912 0.6976 0.052 Uiso 1 1 calc R . . . .
C36 C 0.5593(3) 0.1852(3) 0.6115(2) 0.0398(7) Uani 1 1 d . . . . .
H36 H 0.5575 0.1405 0.6517 0.048 Uiso 1 1 calc R . . . .
C37 C 0.6088(2) 0.1594(3) 0.5221(2) 0.0376(7) Uani 1 1 d . . . . .
C38 C 0.6131(3) 0.2344(3) 0.4684(3) 0.0450(8) Uani 1 1 d . . . . .
H38 H 0.6484 0.2228 0.4107 0.054 Uiso 1 1 calc R . . . .
C39 C 0.5662(3) 0.3239(3) 0.4997(3) 0.0491(9) Uani 1 1 d . . . . .
H39 H 0.5685 0.3718 0.4624 0.059 Uiso 1 1 calc R . . . .
C40 C 0.6533(2) 0.0579(3) 0.4869(2) 0.0371(7) Uani 1 1 d . . . . .
C41 C 0.6692(3) -0.0051(3) 0.5494(2) 0.0390(7) Uani 1 1 d . . . . .
H41 H 0.6517 0.0182 0.6154 0.047 Uiso 1 1 calc R . . . .
C42 C 0.7091(3) -0.0990(3) 0.5166(2) 0.0406(7) Uani 1 1 d . . . . .
H42 H 0.7196 -0.1381 0.5602 0.049 Uiso 1 1 calc R . . . .
C43 C 0.7342(3) -0.1365(3) 0.4169(3) 0.0412(8) Uani 1 1 d . . . . .
C44 C 0.7209(3) -0.0766(3) 0.3523(2) 0.0427(8) Uani 1 1 d . . . . .
H44 H 0.7388 -0.1005 0.2865 0.051 Uiso 1 1 calc R . . . .
C45 C 0.6806(3) 0.0192(3) 0.3876(2) 0.0396(7) Uani 1 1 d . . . . .
H45 H 0.6714 0.0589 0.3443 0.048 Uiso 1 1 calc R . . . .
C46 C 0.7963(4) -0.2770(4) 0.2886(3) 0.0577(10) Uani 1 1 d . . . . .
H46A H 0.7328 -0.2940 0.2418 0.087 Uiso 1 1 calc GR . . . .
H46B H 0.8228 -0.3435 0.2803 0.087 Uiso 1 1 calc GR . . . .
H46C H 0.8502 -0.2225 0.2756 0.087 Uiso 1 1 calc GR . . . .
P1 P 0.67628(7) 0.73461(8) 0.73015(7) 0.0424(3) Uani 1 1 d . . . . .
F1 F 0.71869(18) 0.84761(17) 0.82303(17) 0.0558(6) Uani 1 1 d . . . . .
F2 F 0.57447(17) 0.70275(17) 0.78678(17) 0.0539(6) Uani 1 1 d . . . . .
F3 F 0.6085(2) 0.7987(2) 0.67764(18) 0.0670(7) Uani 1 1 d . . . . .
F4 F 0.6308(2) 0.6215(2) 0.63636(19) 0.0712(7) Uani 1 1 d . . . . .
F5 F 0.77604(18) 0.7641(2) 0.67326(18) 0.0607(6) Uani 1 1 d . . . . .
F6 F 0.74422(18) 0.67206(18) 0.78324(17) 0.0564(6) Uani 1 1 d . . . . .
O10 O 0.4124(2) 0.5067(2) 0.6756(3) 0.0682(9) Uani 1 1 d . . . . .
H10A H 0.4584 0.5666 0.7063 0.102 Uiso 1 1 d G . . . .
H10B H 0.3530 0.5222 0.6616 0.102 Uiso 1 1 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 C14 1.385(4) . ?
O1 C17 1.431(4) . ?
O2 C15 1.379(3) . ?
O2 C18 1.430(4) . ?
O3 C22 1.370(3) . ?
O3 C25 1.430(4) . ?
O4 C26 1.440(4) . ?
O4 C27 1.433(4) . ?
O5 C28 1.436(3) . ?
O5 C29 1.427(4) . ?
O6 C23 1.369(4) . ?
O6 C30 1.420(4) . ?
O7 C31 1.418(4) . ?
O7 C32 1.424(4) . ?
O8 C33 1.432(4) . ?
O8 C34 1.427(4) . ?
C1 C2 1.391(4) . ?
C1 C6 1.405(4) . ?
C1 C10 1.550(4) . ?
C2 H2 0.9300 . ?
C2 C3 1.403(4) . ?
C3 H3 0.9300 . ?
C3 C4 1.358(5) . ?
C4 H4 0.9300 . ?
C4 C5 1.404(4) . ?
C5 H5 0.9300 . ?
C5 C6 1.399(4) . ?
C6 C7 1.540(4) . ?
C7 C8 1.543(4) . ?
C7 C12 1.546(4) . ?
C7 C19 1.520(4) . ?
C8 C9 1.394(4) . ?
C8 C21 1.402(4) . ?
C9 C10 1.543(4) . ?
C9 C24 1.385(4) . ?
C10 C11 1.548(4) . ?
C10 C20 1.521(4) . ?
C11 C12 1.391(4) . ?
C11 C16 1.395(4) . ?
C12 C13 1.390(4) . ?
C13 H13 0.9300 . ?
C13 C14 1.405(4) . ?
C14 C15 1.402(4) . ?
C15 C16 1.407(4) . ?
C16 H16 0.9300 . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 C34 1.528(5) 2_676 ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18 C29 1.521(4) 2_676 ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21 0.9300 . ?
C21 C22 1.393(4) . ?
C22 C23 1.412(4) . ?
C23 C24 1.403(4) . ?
C24 H24 0.9300 . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C25 C26 1.505(4) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C27 C28 1.513(4) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C29 C18 1.521(4) 2_676 ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C30 C31 1.508(4) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C32 C33 1.512(4) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C34 C17 1.528(5) 2_676 ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
O9 C43 1.373(4) . ?
O9 C46 1.437(5) . ?
N1 H1 0.8600 . ?
N1 C35 1.342(4) . ?
N1 C39 1.343(5) . ?
C35 H35 0.9300 . ?
C35 C36 1.359(5) . ?
C36 H36 0.9300 . ?
C36 C37 1.405(5) . ?
C37 C38 1.405(4) . ?
C37 C40 1.482(5) . ?
C38 H38 0.9300 . ?
C38 C39 1.364(5) . ?
C39 H39 0.9300 . ?
C40 C41 1.409(4) . ?
C40 C45 1.407(5) . ?
C41 H41 0.9300 . ?
C41 C42 1.361(5) . ?
C42 H42 0.9300 . ?
C42 C43 1.402(5) . ?
C43 C44 1.392(5) . ?
C44 H44 0.9300 . ?
C44 C45 1.387(5) . ?
C45 H45 0.9300 . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
P1 F1 1.593(3) . ?
P1 F2 1.617(2) . ?
P1 F3 1.607(2) . ?
P1 F4 1.606(3) . ?
P1 F5 1.591(3) . ?
P1 F6 1.597(2) . ?
O10 H10A 0.8501 . ?
O10 H10B 0.8502 . ?

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
C14 O1 C17 115.9(2) . . ?
C15 O2 C18 116.3(2) . . ?
C22 O3 C25 118.6(2) . . ?
C27 O4 C26 114.6(2) . . ?
C29 O5 C28 110.1(2) . . ?
C23 O6 C30 118.3(2) . . ?
C31 O7 C32 114.0(2) . . ?
C34 O8 C33 113.9(2) . . ?
C2 C1 C6 120.1(3) . . ?
C2 C1 C10 125.9(3) . . ?
C6 C1 C10 113.9(2) . . ?
C1 C2 H2 120.3 . . ?
C1 C2 C3 119.5(3) . . ?
C3 C2 H2 120.3 . . ?
C2 C3 H3 119.6 . . ?
C4 C3 C2 120.8(3) . . ?
C4 C3 H3 119.6 . . ?
C3 C4 H4 119.7 . . ?
C3 C4 C5 120.6(3) . . ?
C5 C4 H4 119.7 . . ?
C4 C5 H5 120.2 . . ?
C6 C5 C4 119.6(3) . . ?
C6 C5 H5 120.2 . . ?
C1 C6 C7 114.0(2) . . ?
C5 C6 C1 119.4(3) . . ?
C5 C6 C7 126.6(3) . . ?
C6 C7 C8 104.0(2) . . ?
C6 C7 C12 105.1(2) . . ?
C8 C7 C12 104.7(2) . . ?
C19 C7 C6 113.9(2) . . ?
C19 C7 C8 113.9(2) . . ?
C19 C7 C12 114.1(2) . . ?
C9 C8 C7 114.0(2) . . ?
C9 C8 C21 119.9(3) . . ?
C21 C8 C7 126.1(3) . . ?
C8 C9 C10 114.3(3) . . ?
C24 C9 C8 120.7(3) . . ?
C24 C9 C10 125.0(3) . . ?
C9 C10 C1 103.4(2) . . ?
C9 C10 C11 104.8(2) . . ?
C11 C10 C1 104.8(2) . . ?
C20 C10 C1 113.4(2) . . ?
C20 C10 C9 114.2(2) . . ?
C20 C10 C11 115.1(2) . . ?
C12 C11 C10 114.4(2) . . ?
C12 C11 C16 120.6(3) . . ?
C16 C11 C10 125.0(3) . . ?
C11 C12 C7 114.0(3) . . ?
C13 C12 C7 126.0(3) . . ?
C13 C12 C11 120.0(3) . . ?
C12 C13 H13 119.9 . . ?
C12 C13 C14 120.2(3) . . ?
C14 C13 H13 119.9 . . ?
O1 C14 C13 118.0(3) . . ?
O1 C14 C15 122.2(2) . . ?
C15 C14 C13 119.8(3) . . ?
O2 C15 C14 116.4(3) . . ?
O2 C15 C16 123.9(3) . . ?
C14 C15 C16 119.7(2) . . ?
C11 C16 C15 119.7(3) . . ?
C11 C16 H16 120.1 . . ?
C15 C16 H16 120.1 . . ?
O1 C17 H17A 110.1 . . ?
O1 C17 H17B 110.1 . . ?
O1 C17 C34 107.9(3) . 2_676 ?
H17A C17 H17B 108.4 . . ?
C34 C17 H17A 110.1 2_676 . ?
C34 C17 H17B 110.1 2_676 . ?
O2 C18 H18A 110.0 . . ?
O2 C18 H18B 110.0 . . ?
O2 C18 C29 108.6(3) . 2_676 ?
H18A C18 H18B 108.4 . . ?
C29 C18 H18A 110.0 2_676 . ?
C29 C18 H18B 110.0 2_676 . ?
C7 C19 H19A 109.5 . . ?
C7 C19 H19B 109.5 . . ?
C7 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C10 C20 H20A 109.5 . . ?
C10 C20 H20B 109.5 . . ?
C10 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C8 C21 H21 120.0 . . ?
C22 C21 C8 120.0(3) . . ?
C22 C21 H21 120.0 . . ?
O3 C22 C21 125.6(3) . . ?
O3 C22 C23 114.5(3) . . ?
C21 C22 C23 119.9(3) . . ?
O6 C23 C22 114.6(2) . . ?
O6 C23 C24 125.8(3) . . ?
C24 C23 C22 119.6(3) . . ?
C9 C24 C23 120.0(3) . . ?
C9 C24 H24 120.0 . . ?
C23 C24 H24 120.0 . . ?
O3 C25 H25A 109.9 . . ?
O3 C25 H25B 109.9 . . ?
O3 C25 C26 108.9(3) . . ?
H25A C25 H25B 108.3 . . ?
C26 C25 H25A 109.9 . . ?
C26 C25 H25B 109.9 . . ?
O4 C26 C25 112.6(3) . . ?
O4 C26 H26A 109.1 . . ?
O4 C26 H26B 109.1 . . ?
C25 C26 H26A 109.1 . . ?
C25 C26 H26B 109.1 . . ?
H26A C26 H26B 107.8 . . ?
O4 C27 H27A 109.9 . . ?
O4 C27 H27B 109.9 . . ?
O4 C27 C28 108.9(3) . . ?
H27A C27 H27B 108.3 . . ?
C28 C27 H27A 109.9 . . ?
C28 C27 H27B 109.9 . . ?
O5 C28 C27 110.0(2) . . ?
O5 C28 H28A 109.7 . . ?
O5 C28 H28B 109.7 . . ?
C27 C28 H28A 109.7 . . ?
C27 C28 H28B 109.7 . . ?
H28A C28 H28B 108.2 . . ?
O5 C29 C18 109.7(2) . 2_676 ?
O5 C29 H29A 109.7 . . ?
O5 C29 H29B 109.7 . . ?
C18 C29 H29A 109.7 2_676 . ?
C18 C29 H29B 109.7 2_676 . ?
H29A C29 H29B 108.2 . . ?
O6 C30 H30A 110.4 . . ?
O6 C30 H30B 110.4 . . ?
O6 C30 C31 106.8(2) . . ?
H30A C30 H30B 108.6 . . ?
C31 C30 H30A 110.4 . . ?
C31 C30 H30B 110.4 . . ?
O7 C31 C30 110.1(3) . . ?
O7 C31 H31A 109.6 . . ?
O7 C31 H31B 109.6 . . ?
C30 C31 H31A 109.6 . . ?
C30 C31 H31B 109.6 . . ?
H31A C31 H31B 108.1 . . ?
O7 C32 H32A 109.8 . . ?
O7 C32 H32B 109.8 . . ?
O7 C32 C33 109.2(3) . . ?
H32A C32 H32B 108.3 . . ?
C33 C32 H32A 109.8 . . ?
C33 C32 H32B 109.8 . . ?
O8 C33 C32 107.8(3) . . ?
O8 C33 H33A 110.1 . . ?
O8 C33 H33B 110.1 . . ?
C32 C33 H33A 110.1 . . ?
C32 C33 H33B 110.1 . . ?
H33A C33 H33B 108.5 . . ?
O8 C34 C17 115.0(3) . 2_676 ?
O8 C34 H34A 108.5 . . ?
O8 C34 H34B 108.5 . . ?
C17 C34 H34A 108.5 2_676 . ?
C17 C34 H34B 108.5 2_676 . ?
H34A C34 H34B 107.5 . . ?
C43 O9 C46 117.4(3) . . ?
C35 N1 H1 120.0 . . ?
C35 N1 C39 120.1(3) . . ?
C39 N1 H1 120.0 . . ?
N1 C35 H35 119.0 . . ?
N1 C35 C36 122.0(3) . . ?
C36 C35 H35 119.0 . . ?
C35 C36 H36 120.1 . . ?
C35 C36 C37 119.8(3) . . ?
C37 C36 H36 120.1 . . ?
C36 C37 C40 121.2(3) . . ?
C38 C37 C36 116.5(3) . . ?
C38 C37 C40 122.3(3) . . ?
C37 C38 H38 119.5 . . ?
C39 C38 C37 120.9(3) . . ?
C39 C38 H38 119.5 . . ?
N1 C39 C38 120.6(3) . . ?
N1 C39 H39 119.7 . . ?
C38 C39 H39 119.7 . . ?
C41 C40 C37 122.4(3) . . ?
C45 C40 C37 120.8(3) . . ?
C45 C40 C41 116.8(3) . . ?
C40 C41 H41 118.8 . . ?
C42 C41 C40 122.4(3) . . ?
C42 C41 H41 118.8 . . ?
C41 C42 H42 120.2 . . ?
C41 C42 C43 119.6(3) . . ?
C43 C42 H42 120.2 . . ?
O9 C43 C42 115.0(3) . . ?
O9 C43 C44 124.8(3) . . ?
C44 C43 C42 120.3(3) . . ?
C43 C44 H44 120.4 . . ?
C45 C44 C43 119.1(3) . . ?
C45 C44 H44 120.4 . . ?
C40 C45 H45 119.1 . . ?
C44 C45 C40 121.9(3) . . ?
C44 C45 H45 119.1 . . ?
O9 C46 H46A 109.5 . . ?
O9 C46 H46B 109.5 . . ?
O9 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
F1 P1 F2 90.33(13) . . ?
F1 P1 F3 89.46(15) . . ?
F1 P1 F4 178.63(13) . . ?
F1 P1 F6 89.98(14) . . ?
F3 P1 F2 89.81(14) . . ?
F4 P1 F2 88.83(14) . . ?
F4 P1 F3 89.46(17) . . ?
F5 P1 F1 90.50(14) . . ?
F5 P1 F2 179.14(14) . . ?
F5 P1 F3 90.39(14) . . ?
F5 P1 F4 90.34(15) . . ?
F5 P1 F6 89.57(14) . . ?
F6 P1 F2 90.23(14) . . ?
F6 P1 F3 179.43(16) . . ?
F6 P1 F4 91.11(15) . . ?
H10A O10 H10B 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1 H1 O10 0.86 1.88 2.719(5) 162.9 .
O10 H10A F2 0.85 2.04 2.887(4) 174.9 .
O10 H10A F4 0.85 2.53 3.074(5) 122.5 .
O10 H10B O4 0.85 1.92 2.768(4) 171.5 .

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 C14 C15 O2 3.8(4) . . . . ?
O1 C14 C15 C16 -175.2(3) . . . . ?
O2 C15 C16 C11 -179.5(3) . . . . ?
O3 C22 C23 O6 2.2(4) . . . . ?
O3 C22 C23 C24 -177.9(2) . . . . ?
O3 C25 C26 O4 -65.6(3) . . . . ?
O4 C27 C28 O5 74.4(3) . . . . ?
O6 C23 C24 C9 179.2(3) . . . . ?
O6 C30 C31 O7 73.8(3) . . . . ?
O7 C32 C33 O8 70.1(3) . . . . ?
C1 C2 C3 C4 -1.0(4) . . . . ?
C1 C6 C7 C8 55.1(3) . . . . ?
C1 C6 C7 C12 -54.7(3) . . . . ?
C1 C6 C7 C19 179.7(2) . . . . ?
C1 C10 C11 C12 -54.5(3) . . . . ?
C1 C10 C11 C16 126.2(3) . . . . ?
C2 C1 C6 C5 1.0(4) . . . . ?
C2 C1 C6 C7 -177.7(3) . . . . ?
C2 C1 C10 C9 122.3(3) . . . . ?
C2 C1 C10 C11 -128.2(3) . . . . ?
C2 C1 C10 C20 -1.9(4) . . . . ?
C2 C3 C4 C5 0.9(4) . . . . ?
C3 C4 C5 C6 0.2(4) . . . . ?
C4 C5 C6 C1 -1.1(4) . . . . ?
C4 C5 C6 C7 177.4(3) . . . . ?
C5 C6 C7 C8 -123.5(3) . . . . ?
C5 C6 C7 C12 126.8(3) . . . . ?
C5 C6 C7 C19 1.2(4) . . . . ?
C6 C1 C2 C3 0.0(4) . . . . ?
C6 C1 C10 C9 -55.4(3) . . . . ?
C6 C1 C10 C11 54.1(3) . . . . ?
C6 C1 C10 C20 -179.7(2) . . . . ?
C6 C7 C8 C9 -55.0(3) . . . . ?
C6 C7 C8 C21 122.8(3) . . . . ?
C6 C7 C12 C11 54.6(3) . . . . ?
C6 C7 C12 C13 -125.6(3) . . . . ?
C7 C8 C9 C10 -0.8(3) . . . . ?
C7 C8 C9 C24 178.1(2) . . . . ?
C7 C8 C21 C22 -177.0(2) . . . . ?
C7 C12 C13 C14 -178.3(3) . . . . ?
C8 C7 C12 C11 -54.7(3) . . . . ?
C8 C7 C12 C13 125.1(3) . . . . ?
C8 C9 C10 C1 55.8(3) . . . . ?
C8 C9 C10 C11 -53.7(3) . . . . ?
C8 C9 C10 C20 179.5(2) . . . . ?
C8 C9 C24 C23 -0.2(4) . . . . ?
C8 C21 C22 O3 177.9(3) . . . . ?
C8 C21 C22 C23 -1.5(4) . . . . ?
C9 C8 C21 C22 0.7(4) . . . . ?
C9 C10 C11 C12 54.0(3) . . . . ?
C9 C10 C11 C16 -125.3(3) . . . . ?
C10 C1 C2 C3 -177.6(3) . . . . ?
C10 C1 C6 C5 178.9(2) . . . . ?
C10 C1 C6 C7 0.2(3) . . . . ?
C10 C9 C24 C23 178.6(2) . . . . ?
C10 C11 C12 C7 0.2(3) . . . . ?
C10 C11 C12 C13 -179.6(2) . . . . ?
C10 C11 C16 C15 179.2(3) . . . . ?
C11 C12 C13 C14 1.5(4) . . . . ?
C12 C7 C8 C9 55.1(3) . . . . ?
C12 C7 C8 C21 -127.1(3) . . . . ?
C12 C11 C16 C15 -0.1(4) . . . . ?
C12 C13 C14 O1 174.9(3) . . . . ?
C12 C13 C14 C15 -2.3(4) . . . . ?
C13 C14 C15 O2 -179.2(3) . . . . ?
C13 C14 C15 C16 1.9(4) . . . . ?
C14 O1 C17 C34 176.4(3) . . . 2_676 ?
C14 C15 C16 C11 -0.7(4) . . . . ?
C15 O2 C18 C29 -172.5(2) . . . 2_676 ?
C16 C11 C12 C7 179.6(2) . . . . ?
C16 C11 C12 C13 -0.3(4) . . . . ?
C17 O1 C14 C13 114.9(3) . . . . ?
C17 O1 C14 C15 -68.0(4) . . . . ?
C18 O2 C15 C14 169.9(3) . . . . ?
C18 O2 C15 C16 -11.2(4) . . . . ?
C19 C7 C8 C9 -179.6(2) . . . . ?
C19 C7 C8 C21 -1.9(4) . . . . ?
C19 C7 C12 C11 -179.9(2) . . . . ?
C19 C7 C12 C13 -0.1(4) . . . . ?
C20 C10 C11 C12 -179.6(2) . . . . ?
C20 C10 C11 C16 1.0(4) . . . . ?
C21 C8 C9 C10 -178.7(2) . . . . ?
C21 C8 C9 C24 0.2(4) . . . . ?
C21 C22 C23 O6 -178.3(2) . . . . ?
C21 C22 C23 C24 1.6(4) . . . . ?
C22 O3 C25 C26 170.1(2) . . . . ?
C22 C23 C24 C9 -0.7(4) . . . . ?
C23 O6 C30 C31 -178.2(2) . . . . ?
C24 C9 C10 C1 -123.0(3) . . . . ?
C24 C9 C10 C11 127.5(3) . . . . ?
C24 C9 C10 C20 0.7(4) . . . . ?
C25 O3 C22 C21 7.5(4) . . . . ?
C25 O3 C22 C23 -173.0(2) . . . . ?
C26 O4 C27 C28 165.2(2) . . . . ?
C27 O4 C26 C25 90.4(3) . . . . ?
C28 O5 C29 C18 -172.4(3) . . . 2_676 ?
C29 O5 C28 C27 -175.5(3) . . . . ?
C30 O6 C23 C22 175.9(2) . . . . ?
C30 O6 C23 C24 -4.0(4) . . . . ?
C31 O7 C32 C33 -156.2(3) . . . . ?
C32 O7 C31 C30 -172.0(3) . . . . ?
C33 O8 C34 C17 65.4(4) . . . 2_676 ?
C34 O8 C33 C32 165.0(3) . . . . ?
O9 C43 C44 C45 178.7(3) . . . . ?
N1 C35 C36 C37 -1.1(5) . . . . ?
C35 N1 C39 C38 0.9(5) . . . . ?
C35 C36 C37 C38 3.2(4) . . . . ?
C35 C36 C37 C40 -176.5(3) . . . . ?
C36 C37 C38 C39 -3.3(5) . . . . ?
C36 C37 C40 C41 -13.5(4) . . . . ?
C36 C37 C40 C45 165.6(3) . . . . ?
C37 C38 C39 N1 1.4(5) . . . . ?
C37 C40 C41 C42 179.3(3) . . . . ?
C37 C40 C45 C44 -179.0(3) . . . . ?
C38 C37 C40 C41 166.8(3) . . . . ?
C38 C37 C40 C45 -14.1(4) . . . . ?
C39 N1 C35 C36 -1.0(5) . . . . ?
C40 C37 C38 C39 176.4(3) . . . . ?
C40 C41 C42 C43 -1.0(5) . . . . ?
C41 C40 C45 C44 0.2(4) . . . . ?
C41 C42 C43 O9 -178.4(3) . . . . ?
C41 C42 C43 C44 1.5(5) . . . . ?
C42 C43 C44 C45 -1.2(5) . . . . ?
C43 C44 C45 C40 0.3(5) . . . . ?
C45 C40 C41 C42 0.2(4) . . . . ?
C46 O9 C43 C42 178.8(3) . . . . ?
C46 O9 C43 C44 -1.1(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
