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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mx2839
_database_code_depnum_ccdc_archive 'CCDC 1009829'
_audit_update_record             
;
2014-06-24 deposited with the CCDC.
2015-10-05 downloaded from the CCDC.
;
_audit_creation_date             2014-01-24
_audit_creation_method           
;
Olex2 1.2
(compiled 2013.12.10 svn.r2850 for OlexSys, GUI svn.r4736)
;
_shelxl_version_number           2013-4
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         
'2(C H2 Cl2), 2(F6 P), C28 H38 N2 O, C56 H32 N4 O4'
_chemical_formula_sum            'C86 H74 Cl4 F12 N6 O5 P2'
_chemical_formula_weight         1703.25
_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           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   11.1928(19)
_cell_length_b                   21.893(4)
_cell_length_c                   32.961(6)
_cell_angle_alpha                90
_cell_angle_beta                 92.044(3)
_cell_angle_gamma                90
_cell_volume                     8072(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    22542
_cell_measurement_temperature    173.1500
_cell_measurement_theta_max      27.4753
_cell_measurement_theta_min      0.9301
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.271
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7746
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrystalClear (Rigaku Inc., 2007)'
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.402
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3512
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.2
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0616
_diffrn_reflns_av_unetI/netI     0.0635
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            54637
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         27.477
_diffrn_reflns_theta_min         1.902
_diffrn_ambient_temperature      173.1500
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.995
_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             18911
_diffrn_orient_matrix_type       d*Trek
_diffrn_orient_matrix_UB_11      0.0409
_diffrn_orient_matrix_UB_12      0.0739
_diffrn_orient_matrix_UB_13      -0.0291
_diffrn_orient_matrix_UB_21      0.0301
_diffrn_orient_matrix_UB_22      -0.0032
_diffrn_orient_matrix_UB_23      0.0342
_diffrn_orient_matrix_UB_31      0.0186
_diffrn_orient_matrix_UB_32      -0.0160
_diffrn_orient_matrix_UB_33      -0.0179
_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                14464
_reflns_number_total             18426
_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  'XL (Sheldrick, 2008)'
_computing_structure_solution    
;
'XS (Sheldrick, 2008)' 
;
_refine_diff_density_max         0.936
_refine_diff_density_min         -0.862
_refine_diff_density_rms         0.076
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.192
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1085
_refine_ls_number_reflns         18426
_refine_ls_number_restraints     56
_refine_ls_R_factor_all          0.1526
_refine_ls_R_factor_gt           0.1285
_refine_ls_restrained_S_all      1.192
_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)+(0.1126P)²+13.6909P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3020
_refine_ls_wR_factor_ref         0.3181
_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
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 O5A-C57 = O5-C57
 1.43 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
O5 \\sim O5A: within 1.7A with sigma of 0.02 and sigma for terminal atoms of
0.04
Uanis(O5A) \\sim Ueq, Uanis(O5) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C78) \\sim Ueq, Uanis(C79A) \\sim Ueq, Uanis(C79) \\sim Ueq, Uanis(C80A)
\\sim Ueq, Uanis(C80) \\sim Ueq, Uanis(C78A) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
4. Others
 Sof(H57C)=Sof(H57D)=Sof(O5A)=Sof(H5AA)=1-FVAR(1)
 Sof(O5)=Sof(H5A)=Sof(H57A)=Sof(H57B)=FVAR(1)
 Sof(C78A)=Sof(H78D)=Sof(H78E)=Sof(H78F)=Sof(C80A)=Sof(H80D)=Sof(H80E)=
 Sof(H80F)=Sof(C79A)=Sof(H79D)=Sof(H79E)=Sof(H79F)=1-FVAR(2)
 Sof(C78)=Sof(H78A)=Sof(H78B)=Sof(H78C)=Sof(C79)=Sof(H79A)=Sof(H79B)=Sof(H79C)=
 Sof(C80)=Sof(H80A)=Sof(H80B)=Sof(H80C)=FVAR(2)
5.a Ternary CH refined with riding coordinates:
 C21(H21), C24(H24), C49(H49), C50(H50)
5.b Secondary CH2 refined with riding coordinates:
 C86(H86A,H86B), C85(H85A,H85B), C57(H57A,H57B), C57(H57C,H57D), C58(H58A,
 H58B), C59(H59A,H59B), C70(H70A,H70B)
5.c Aromatic/amide H refined with riding coordinates:
 C60(H60), C61(H61), C63(H63), C64(H64), C66(H66), C67(H67), C68(H68),
 C69(H69), C72(H72), C74(H74), C76(H76), C2(H2), C3(H3), C5(H5), C6(H6),
 C10(H10), C13(H13), C14(H14), C17(H17), C18(H18), C19(H19), C20(H20), C25(H25),
  C26(H26), C28(H28), C30(H30), C31(H31), C34(H34), C35(H35), C38(H38),
 C41(H41), C42(H42), C44(H44), C45(H45), C46(H46), C47(H47), C53(H53), C54(H54),
  C56(H56)
5.d Idealised Me refined as rotating group:
 C78(H78A,H78B,H78C), C79(H79A,H79B,H79C), C80(H80A,H80B,H80C), C82(H82A,H82B,
 H82C), C83(H83A,H83B,H83C), C84(H84A,H84B,H84C), C78A(H78D,H78E,H78F),
 C80A(H80D,H80E,H80F), C79A(H79D,H79E,H79F)
5.e Idealised tetrahedral OH refined as rotating group:
 O5(H5A), O5A(H5AA)
;
_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
Cl3 Cl 0.3226(5) -0.00316(17) 0.4931(2) 0.259(3) Uani 1 1 d . . . . .
Cl4 Cl 0.3425(3) -0.00919(15) 0.40491(19) 0.239(3) Uani 1 1 d . . . . .
C86 C 0.3106(13) 0.0341(6) 0.4450(6) 0.216(9) Uani 1 1 d . . . . .
H86A H 0.2297 0.0494 0.4411 0.260 Uiso 1 1 calc R . . . .
H86B H 0.3638 0.0691 0.4456 0.260 Uiso 1 1 calc R . . . .
Cl1 Cl 0.6514(4) 0.5566(2) 0.39549(16) 0.208(2) Uani 1 1 d . . . . .
Cl2 Cl 0.4636(3) 0.47253(16) 0.38845(8) 0.1363(10) Uani 1 1 d . . . . .
C85 C 0.6123(9) 0.4810(5) 0.3963(3) 0.116(3) Uani 1 1 d . . . . .
H85A H 0.6539 0.4593 0.3753 0.139 Uiso 1 1 calc R . . . .
H85B H 0.6364 0.4634 0.4223 0.139 Uiso 1 1 calc R . . . .
P2 P 0.17505(13) 0.27249(6) 0.71615(5) 0.0541(4) Uani 1 1 d . . . . .
F7 F 0.2403(4) 0.31565(16) 0.68507(13) 0.0875(12) Uani 1 1 d . . . . .
F8 F 0.2878(3) 0.22769(16) 0.71530(14) 0.0863(12) Uani 1 1 d . . . . .
F9 F 0.1098(4) 0.2288(2) 0.74641(12) 0.0975(14) Uani 1 1 d . . . . .
F10 F 0.0628(4) 0.31642(19) 0.71474(12) 0.0872(12) Uani 1 1 d . . . . .
F11 F 0.1172(3) 0.23463(16) 0.67859(10) 0.0682(9) Uani 1 1 d . . . . .
F12 F 0.2350(4) 0.30991(19) 0.75246(13) 0.0920(12) Uani 1 1 d . . . . .
P1 P 0.72821(13) 0.80355(6) 0.50021(4) 0.0489(3) Uani 1 1 d . . . . .
F1 F 0.8148(3) 0.75356(15) 0.52025(11) 0.0744(10) Uani 1 1 d . . . . .
F2 F 0.8130(3) 0.80601(15) 0.46197(9) 0.0637(8) Uani 1 1 d . . . . .
F3 F 0.8062(3) 0.85542(15) 0.52214(11) 0.0688(9) Uani 1 1 d . . . . .
F4 F 0.6436(3) 0.85360(19) 0.47949(11) 0.0822(11) Uani 1 1 d . . . . .
F5 F 0.6444(3) 0.80075(18) 0.53785(10) 0.0745(10) Uani 1 1 d . . . . .
F6 F 0.6509(3) 0.75163(18) 0.47791(11) 0.0805(11) Uani 1 1 d . . . . .
O5 O 1.112(2) 0.2969(9) 0.5780(4) 0.092(5) Uani 0.56(4) 1 d D U P A 1
H5A H 1.0993 0.2621 0.5697 0.138 Uiso 0.56(4) 1 calc GR . P A 1
N5 N 0.8696(4) 0.34560(17) 0.62361(12) 0.0435(9) Uani 1 1 d . . . . .
N6 N 0.3585(4) 0.16271(17) 0.61419(11) 0.0410(9) Uani 1 1 d . . . . .
C57 C 1.0365(8) 0.3380(4) 0.5564(2) 0.101(3) Uani 1 1 d D . . . .
H57A H 0.9603 0.3184 0.5501 0.122 Uiso 0.56(4) 1 calc R . P A 1
H57B H 1.0724 0.3486 0.5310 0.122 Uiso 0.56(4) 1 calc R . P A 1
H57C H 0.9799 0.3061 0.5627 0.122 Uiso 0.44(4) 1 calc R . P A 2
H57D H 1.0339 0.3456 0.5274 0.122 Uiso 0.44(4) 1 calc R . P A 2
C58 C 1.0161(6) 0.3949(3) 0.5803(2) 0.083(2) Uani 1 1 d . . . . .
H58A H 0.9538 0.4187 0.5665 0.099 Uiso 1 1 calc R . . . .
H58B H 1.0887 0.4191 0.5808 0.099 Uiso 1 1 calc R . . . .
C59 C 0.9808(5) 0.3838(2) 0.6234(2) 0.0591(14) Uani 1 1 d . . . . .
H59A H 1.0451 0.3630 0.6382 0.071 Uiso 1 1 calc R . . . .
H59B H 0.9668 0.4225 0.6367 0.071 Uiso 1 1 calc R . . . .
C60 C 0.8762(5) 0.2857(2) 0.63350(15) 0.0477(11) Uani 1 1 d . . . . .
H60 H 0.9490 0.2691 0.6424 0.057 Uiso 1 1 calc R . . . .
C61 C 0.7770(4) 0.2495(2) 0.63060(14) 0.0404(10) Uani 1 1 d . . . . .
H61 H 0.7825 0.2083 0.6373 0.049 Uiso 1 1 calc R . . . .
C62 C 0.6679(4) 0.27416(19) 0.61762(13) 0.0390(10) Uani 1 1 d . . . . .
C63 C 0.6653(4) 0.3366(2) 0.60827(16) 0.0473(12) Uani 1 1 d . . . . .
H63 H 0.5936 0.3545 0.5996 0.057 Uiso 1 1 calc R . . . .
C64 C 0.7654(4) 0.3711(2) 0.61158(17) 0.0494(12) Uani 1 1 d . . . . .
H64 H 0.7619 0.4126 0.6055 0.059 Uiso 1 1 calc R . . . .
C65 C 0.5585(4) 0.23610(18) 0.61512(12) 0.0362(9) Uani 1 1 d . . . . .
C66 C 0.5662(5) 0.1741(2) 0.60657(13) 0.0410(10) Uani 1 1 d . . . . .
H66 H 0.6397 0.1566 0.6012 0.049 Uiso 1 1 calc R . . . .
C67 C 0.4653(4) 0.1389(2) 0.60607(13) 0.0408(10) Uani 1 1 d . . . . .
H67 H 0.4709 0.0976 0.6000 0.049 Uiso 1 1 calc R . . . .
C68 C 0.3480(5) 0.2229(2) 0.62190(15) 0.0465(11) Uani 1 1 d . . . . .
H68 H 0.2734 0.2393 0.6270 0.056 Uiso 1 1 calc R . . . .
C69 C 0.4464(4) 0.2602(2) 0.62226(15) 0.0443(11) Uani 1 1 d . . . . .
H69 H 0.4381 0.3017 0.6273 0.053 Uiso 1 1 calc R . . . .
C70 C 0.2505(5) 0.1218(2) 0.61475(16) 0.0497(12) Uani 1 1 d . . . . .
H70A H 0.1829 0.1447 0.6243 0.060 Uiso 1 1 calc R . . . .
H70B H 0.2307 0.1080 0.5874 0.060 Uiso 1 1 calc R . . . .
C71 C 0.2730(4) 0.0674(2) 0.64180(15) 0.0427(10) Uani 1 1 d . . . . .
C72 C 0.3056(4) 0.0114(2) 0.62485(15) 0.0463(11) Uani 1 1 d . . . . .
H72 H 0.3146 0.0085 0.5970 0.056 Uiso 1 1 calc R . . . .
C73 C 0.3248(4) -0.0399(2) 0.64907(16) 0.0475(11) Uani 1 1 d . . . . .
C74 C 0.3118(5) -0.0329(2) 0.69061(17) 0.0539(13) Uani 1 1 d . . . . .
H74 H 0.3248 -0.0668 0.7072 0.065 Uiso 1 1 calc R . . . .
C75 C 0.2804(5) 0.0219(2) 0.70867(15) 0.0468(11) Uani 1 1 d . . . . .
C76 C 0.2602(5) 0.0723(2) 0.68314(15) 0.0450(11) Uani 1 1 d . . . . .
H76 H 0.2379 0.1095 0.6942 0.054 Uiso 1 1 calc R . . . .
C77 C 0.3581(5) -0.1018(2) 0.63117(19) 0.0589(14) Uani 1 1 d . . . . .
C78 C 0.3767(10) -0.0977(4) 0.5845(3) 0.081(3) Uani 0.729(12) 1 d . U P B 1
H78A H 0.3042 -0.0839 0.5710 0.121 Uiso 0.729(12) 1 calc GR . P B 1
H78B H 0.3976 -0.1372 0.5744 0.121 Uiso 0.729(12) 1 calc GR . P B 1
H78C H 0.4399 -0.0693 0.5795 0.121 Uiso 0.729(12) 1 calc GR . P B 1
C79 C 0.2533(9) -0.1450(4) 0.6357(4) 0.076(3) Uani 0.729(12) 1 d . U P B 1
H79A H 0.2336 -0.1474 0.6638 0.115 Uiso 0.729(12) 1 calc GR . P B 1
H79B H 0.2745 -0.1849 0.6262 0.115 Uiso 0.729(12) 1 calc GR . P B 1
H79C H 0.1855 -0.1301 0.6200 0.115 Uiso 0.729(12) 1 calc GR . P B 1
C80 C 0.4677(10) -0.1269(5) 0.6515(4) 0.096(4) Uani 0.729(12) 1 d . U P B 1
H80A H 0.5336 -0.0999 0.6472 0.144 Uiso 0.729(12) 1 calc GR . P B 1
H80B H 0.4848 -0.1663 0.6403 0.144 Uiso 0.729(12) 1 calc GR . P B 1
H80C H 0.4556 -0.1308 0.6801 0.144 Uiso 0.729(12) 1 calc GR . P B 1
C81 C 0.2669(6) 0.0289(2) 0.75476(17) 0.0594(14) Uani 1 1 d . . . . .
C82 C 0.1402(6) 0.0475(4) 0.7636(2) 0.084(2) Uani 1 1 d . . . . .
H82A H 0.1215 0.0854 0.7501 0.126 Uiso 1 1 calc GR . . . .
H82B H 0.1330 0.0525 0.7924 0.126 Uiso 1 1 calc GR . . . .
H82C H 0.0857 0.0165 0.7540 0.126 Uiso 1 1 calc GR . . . .
C83 C 0.3512(6) 0.0786(4) 0.7702(2) 0.082(2) Uani 1 1 d . . . . .
H83A H 0.4319 0.0676 0.7645 0.123 Uiso 1 1 calc GR . . . .
H83B H 0.3438 0.0833 0.7990 0.123 Uiso 1 1 calc GR . . . .
H83C H 0.3311 0.1164 0.7569 0.123 Uiso 1 1 calc GR . . . .
C84 C 0.2983(11) -0.0307(4) 0.7773(2) 0.131(4) Uani 1 1 d . . . . .
H84A H 0.2379 -0.0607 0.7712 0.197 Uiso 1 1 calc GR . . . .
H84B H 0.3025 -0.0232 0.8060 0.197 Uiso 1 1 calc GR . . . .
H84C H 0.3742 -0.0454 0.7688 0.197 Uiso 1 1 calc GR . . . .
O1 O 0.8134(4) 0.52990(15) 0.50715(10) 0.0676(12) Uani 1 1 d . . . . .
O2 O 0.8338(3) 0.50223(14) 0.71611(9) 0.0516(9) Uani 1 1 d . . . . .
O3 O 0.8362(4) 0.08013(17) 0.71441(11) 0.0649(11) Uani 1 1 d . . . . .
O4 O 0.9436(3) 0.13191(18) 0.51125(11) 0.0583(9) Uani 1 1 d . . . . .
N1 N 0.8155(4) 0.52082(16) 0.57696(11) 0.0433(9) Uani 1 1 d . . . . .
N2 N 0.8234(4) 0.51163(15) 0.64648(11) 0.0390(8) Uani 1 1 d . . . . .
N3 N 0.8712(4) 0.09867(17) 0.64690(12) 0.0472(10) Uani 1 1 d . . . . .
N4 N 0.9072(4) 0.11645(17) 0.57960(12) 0.0457(9) Uani 1 1 d . . . . .
C1 C 0.8172(5) 0.5560(2) 0.54486(14) 0.0508(13) Uani 1 1 d . . . . .
C2 C 0.8249(6) 0.6196(2) 0.54516(15) 0.0635(17) Uani 1 1 d . . . . .
H2 H 0.8208 0.6418 0.5211 0.076 Uiso 1 1 calc R . . . .
C3 C 0.8386(6) 0.6480(2) 0.58153(15) 0.0546(14) Uani 1 1 d . . . . .
H3 H 0.8461 0.6903 0.5827 0.066 Uiso 1 1 calc R . . . .
C4 C 0.8416(5) 0.61314(19) 0.61768(13) 0.0407(10) Uani 1 1 d . . . . .
C5 C 0.8554(5) 0.63753(19) 0.65688(13) 0.0427(11) Uani 1 1 d . . . . .
H5 H 0.8664 0.6793 0.6605 0.051 Uiso 1 1 calc R . . . .
C6 C 0.8528(5) 0.6004(2) 0.68919(13) 0.0436(11) Uani 1 1 d . . . . .
H6 H 0.8628 0.6156 0.7154 0.052 Uiso 1 1 calc R . . . .
C7 C 0.8346(4) 0.53770(19) 0.68219(13) 0.0409(10) Uani 1 1 d . . . . .
C8 C 0.8268(4) 0.54926(18) 0.61382(12) 0.0364(9) Uani 1 1 d . . . . .
C9 C 0.7650(5) 0.44817(19) 0.71672(13) 0.0425(11) Uani 1 1 d . . . . .
C10 C 0.8195(5) 0.3979(2) 0.73485(14) 0.0441(11) Uani 1 1 d . . . . .
H10 H 0.9007 0.3982 0.7420 0.053 Uiso 1 1 calc R . . . .
C11 C 0.7498(4) 0.3470(2) 0.74206(14) 0.0423(10) Uani 1 1 d . . . . .
C12 C 0.6287(4) 0.34669(19) 0.73061(13) 0.0380(9) Uani 1 1 d . . . . .
C13 C 0.5772(5) 0.3962(2) 0.71128(13) 0.0439(11) Uani 1 1 d . . . . .
H13 H 0.4970 0.3953 0.7029 0.053 Uiso 1 1 calc R . . . .
C14 C 0.6471(5) 0.4480(2) 0.70437(14) 0.0473(12) Uani 1 1 d . . . . .
H14 H 0.6135 0.4821 0.6915 0.057 Uiso 1 1 calc R . . . .
C15 C 0.7060(5) 0.29369(19) 0.80348(14) 0.0440(11) Uani 1 1 d . . . . .
C16 C 0.5860(4) 0.29187(18) 0.79218(13) 0.0387(10) Uani 1 1 d . . . . .
C17 C 0.5000(5) 0.2931(2) 0.82108(15) 0.0499(12) Uani 1 1 d . . . . .
H17 H 0.4191 0.2907 0.8137 0.060 Uiso 1 1 calc R . . . .
C18 C 0.5379(7) 0.2979(2) 0.86193(16) 0.0602(15) Uani 1 1 d . . . . .
H18 H 0.4812 0.2986 0.8819 0.072 Uiso 1 1 calc R . . . .
C19 C 0.6563(7) 0.3015(2) 0.87304(16) 0.0664(18) Uani 1 1 d . . . . .
H19 H 0.6791 0.3061 0.9003 0.080 Uiso 1 1 calc R . . . .
C20 C 0.7423(6) 0.2984(2) 0.84412(16) 0.0553(14) Uani 1 1 d . . . . .
H20 H 0.8231 0.2995 0.8517 0.066 Uiso 1 1 calc R . . . .
C21 C 0.7889(5) 0.2913(2) 0.76712(15) 0.0471(11) Uani 1 1 d . . . . .
H21 H 0.8740 0.2916 0.7751 0.057 Uiso 1 1 calc R . . . .
C22 C 0.7507(4) 0.2342(2) 0.74319(14) 0.0438(11) Uani 1 1 d . . . . .
C23 C 0.6281(4) 0.23383(19) 0.73194(13) 0.0393(10) Uani 1 1 d . . . . .
C24 C 0.5623(4) 0.28995(19) 0.74607(12) 0.0373(9) Uani 1 1 d . . . . .
H24 H 0.4770 0.2897 0.7382 0.045 Uiso 1 1 calc R . . . .
C25 C 0.5784(5) 0.1842(2) 0.71207(13) 0.0442(11) Uani 1 1 d . . . . .
H25 H 0.4982 0.1845 0.7037 0.053 Uiso 1 1 calc R . . . .
C26 C 0.6496(5) 0.1333(2) 0.70462(13) 0.0520(13) Uani 1 1 d . . . . .
H26 H 0.6169 0.0989 0.6919 0.062 Uiso 1 1 calc R . . . .
C27 C 0.7692(5) 0.1346(2) 0.71644(15) 0.0505(12) Uani 1 1 d . . . . .
C28 C 0.8216(5) 0.1838(2) 0.73528(15) 0.0501(12) Uani 1 1 d . . . . .
H28 H 0.9026 0.1836 0.7426 0.060 Uiso 1 1 calc R . . . .
C29 C 0.8788(5) 0.0621(2) 0.67835(16) 0.0540(13) Uani 1 1 d . . . . .
C30 C 0.9320(5) 0.0036(2) 0.67883(17) 0.0572(14) Uani 1 1 d . . . . .
H30 H 0.9316 -0.0208 0.7019 0.069 Uiso 1 1 calc R . . . .
C31 C 0.9836(5) -0.0158(2) 0.64482(18) 0.0591(14) Uani 1 1 d . . . . .
H31 H 1.0203 -0.0539 0.6442 0.071 Uiso 1 1 calc R . . . .
C32 C 0.9815(4) 0.0221(2) 0.61014(15) 0.0467(11) Uani 1 1 d . . . . .
C33 C 0.9208(4) 0.07826(19) 0.61230(14) 0.0403(10) Uani 1 1 d . . . . .
C34 C 1.0352(5) 0.0073(2) 0.57337(17) 0.0534(13) Uani 1 1 d . . . . .
H34 H 1.0766 -0.0293 0.5710 0.064 Uiso 1 1 calc R . . . .
C35 C 1.0267(5) 0.0458(2) 0.54187(16) 0.0522(12) Uani 1 1 d . . . . .
H35 H 1.0655 0.0379 0.5179 0.063 Uiso 1 1 calc R . . . .
C36 C 0.9567(5) 0.0991(2) 0.54624(15) 0.0469(11) Uani 1 1 d . . . . .
C37 C 0.8524(5) 0.1749(2) 0.50496(15) 0.0484(11) Uani 1 1 d . . . . .
C38 C 0.8834(5) 0.2257(2) 0.48237(15) 0.0490(12) Uani 1 1 d . . . . .
H38 H 0.9621 0.2322 0.4754 0.059 Uiso 1 1 calc R . . . .
C39 C 0.7946(5) 0.2660(2) 0.47063(14) 0.0449(11) Uani 1 1 d . . . . .
C40 C 0.6766(4) 0.2563(2) 0.48194(13) 0.0424(10) Uani 1 1 d . . . . .
C41 C 0.6482(5) 0.2059(2) 0.50444(14) 0.0456(11) Uani 1 1 d . . . . .
H41 H 0.5698 0.1995 0.5119 0.055 Uiso 1 1 calc R . . . .
C42 C 0.7365(5) 0.1646(2) 0.51588(14) 0.0470(11) Uani 1 1 d . . . . .
H42 H 0.7179 0.1301 0.5309 0.056 Uiso 1 1 calc R . . . .
C43 C 0.7239(6) 0.3176(2) 0.40904(14) 0.0551(14) Uani 1 1 d . . . . .
C44 C 0.7518(7) 0.3222(2) 0.36877(17) 0.0723(19) Uani 1 1 d . . . . .
H44 H 0.8300 0.3291 0.3614 0.087 Uiso 1 1 calc R . . . .
C45 C 0.6586(10) 0.3163(3) 0.33909(19) 0.094(3) Uani 1 1 d . . . . .
H45 H 0.6760 0.3183 0.3118 0.113 Uiso 1 1 calc R . . . .
C46 C 0.5442(9) 0.3079(3) 0.34976(19) 0.090(3) Uani 1 1 d . . . . .
H46 H 0.4839 0.3056 0.3297 0.109 Uiso 1 1 calc R . . . .
C47 C 0.5151(7) 0.3026(2) 0.39060(17) 0.0683(18) Uani 1 1 d . . . . .
H47 H 0.4366 0.2959 0.3978 0.082 Uiso 1 1 calc R . . . .
C48 C 0.6056(6) 0.3077(2) 0.41982(15) 0.0537(13) Uani 1 1 d . . . . .
C49 C 0.5922(5) 0.3059(2) 0.46600(14) 0.0483(12) Uani 1 1 d . . . . .
H49 H 0.5094 0.2992 0.4736 0.058 Uiso 1 1 calc R . . . .
C50 C 0.8116(5) 0.3234(2) 0.44542(15) 0.0495(12) Uani 1 1 d . . . . .
H50 H 0.8945 0.3302 0.4379 0.059 Uiso 1 1 calc R . . . .
C51 C 0.7597(5) 0.3758(2) 0.47053(14) 0.0463(11) Uani 1 1 d . . . . .
C52 C 0.6425(5) 0.3656(2) 0.48184(14) 0.0451(11) Uani 1 1 d . . . . .
C53 C 0.5837(5) 0.4091(2) 0.50371(15) 0.0511(12) Uani 1 1 d . . . . .
H53 H 0.5059 0.4023 0.5116 0.061 Uiso 1 1 calc R . . . .
C54 C 0.6425(6) 0.4636(2) 0.51385(15) 0.0571(14) Uani 1 1 d . . . . .
H54 H 0.6040 0.4933 0.5288 0.069 Uiso 1 1 calc R . . . .
C55 C 0.7566(6) 0.4732(2) 0.50183(14) 0.0538(14) Uani 1 1 d . . . . .
C56 C 0.8200(5) 0.4296(2) 0.48039(14) 0.0470(11) Uani 1 1 d . . . . .
H56 H 0.8985 0.4362 0.4731 0.056 Uiso 1 1 calc R . . . .
O5A O 1.1551(18) 0.3240(18) 0.5716(8) 0.123(8) Uani 0.44(4) 1 d D U P A 2
H5AA H 1.1644 0.3373 0.5947 0.185 Uiso 0.44(4) 1 calc GR . P A 2
C78A C 0.475(3) -0.0975(12) 0.6108(9) 0.086(9) Uani 0.271(12) 1 d . U P B 2
H78D H 0.4664 -0.0719 0.5872 0.129 Uiso 0.271(12) 1 calc GR . P B 2
H78E H 0.5001 -0.1376 0.6028 0.129 Uiso 0.271(12) 1 calc GR . P B 2
H78F H 0.5343 -0.0803 0.6293 0.129 Uiso 0.271(12) 1 calc GR . P B 2
C80A C 0.378(3) -0.1516(11) 0.6651(8) 0.081(8) Uani 0.271(12) 1 d . U P B 2
H80D H 0.4409 -0.1385 0.6838 0.122 Uiso 0.271(12) 1 calc GR . P B 2
H80E H 0.4008 -0.1895 0.6529 0.122 Uiso 0.271(12) 1 calc GR . P B 2
H80F H 0.3059 -0.1572 0.6794 0.122 Uiso 0.271(12) 1 calc GR . P B 2
C79A C 0.265(3) -0.1261(14) 0.6034(11) 0.089(9) Uani 0.271(12) 1 d . U P B 2
H79D H 0.1920 -0.1300 0.6173 0.134 Uiso 0.271(12) 1 calc GR . P B 2
H79E H 0.2896 -0.1655 0.5937 0.134 Uiso 0.271(12) 1 calc GR . P B 2
H79F H 0.2539 -0.0988 0.5808 0.134 Uiso 0.271(12) 1 calc GR . P B 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cl3 C86 1.783(18) . ?
Cl4 C86 1.675(15) . ?
Cl1 C85 1.712(10) . ?
Cl2 C85 1.685(10) . ?
P2 F7 1.590(4) . ?
P2 F8 1.599(4) . ?
P2 F9 1.579(4) . ?
P2 F10 1.581(4) . ?
P2 F11 1.607(4) . ?
P2 F12 1.580(4) . ?
P1 F1 1.590(3) . ?
P1 F2 1.605(3) . ?
P1 F3 1.590(3) . ?
P1 F4 1.587(4) . ?
P1 F5 1.583(4) . ?
P1 F6 1.592(4) . ?
O5 C57 1.408(8) . ?
N5 C59 1.500(6) . ?
N5 C60 1.352(6) . ?
N5 C64 1.340(6) . ?
N6 C67 1.340(6) . ?
N6 C68 1.349(6) . ?
N6 C70 1.505(6) . ?
C57 C58 1.495(11) . ?
C57 O5A 1.435(9) . ?
C58 C59 1.508(9) . ?
C60 C61 1.365(7) . ?
C61 C62 1.389(6) . ?
C62 C63 1.401(6) . ?
C62 C65 1.481(6) . ?
C63 C64 1.353(7) . ?
C65 C66 1.389(6) . ?
C65 C69 1.389(7) . ?
C66 C67 1.367(7) . ?
C68 C69 1.370(7) . ?
C70 C71 1.504(6) . ?
C71 C72 1.401(7) . ?
C71 C76 1.379(7) . ?
C72 C73 1.390(7) . ?
C73 C74 1.390(8) . ?
C73 C77 1.530(7) . ?
C74 C75 1.390(7) . ?
C75 C76 1.401(6) . ?
C75 C81 1.540(7) . ?
C77 C78 1.562(11) . ?
C77 C79 1.519(11) . ?
C77 C80 1.482(11) . ?
C77 C78A 1.50(3) . ?
C77 C80A 1.57(3) . ?
C77 C79A 1.46(3) . ?
C81 C82 1.515(9) . ?
C81 C83 1.517(9) . ?
C81 C84 1.535(9) . ?
O1 C1 1.368(6) . ?
O1 C55 1.403(6) . ?
O2 C7 1.362(5) . ?
O2 C9 1.413(5) . ?
O3 C27 1.412(6) . ?
O3 C29 1.355(6) . ?
O4 C36 1.362(6) . ?
O4 C37 1.399(6) . ?
N1 C1 1.310(6) . ?
N1 C8 1.367(5) . ?
N2 C7 1.310(6) . ?
N2 C8 1.357(5) . ?
N3 C29 1.310(6) . ?
N3 C33 1.361(6) . ?
N4 C33 1.368(6) . ?
N4 C36 1.305(6) . ?
C1 C2 1.394(6) . ?
C2 C3 1.354(7) . ?
C3 C4 1.414(6) . ?
C4 C5 1.402(6) . ?
C4 C8 1.413(5) . ?
C5 C6 1.341(6) . ?
C6 C7 1.405(6) . ?
C9 C10 1.385(6) . ?
C9 C14 1.367(7) . ?
C10 C11 1.385(6) . ?
C11 C12 1.395(6) . ?
C11 C21 1.528(6) . ?
C12 C13 1.373(6) . ?
C12 C24 1.543(6) . ?
C13 C14 1.401(7) . ?
C15 C16 1.381(7) . ?
C15 C20 1.390(7) . ?
C15 C21 1.542(7) . ?
C16 C17 1.379(7) . ?
C16 C24 1.534(6) . ?
C17 C18 1.401(7) . ?
C18 C19 1.364(9) . ?
C19 C20 1.381(9) . ?
C21 C22 1.530(7) . ?
C22 C23 1.409(7) . ?
C22 C28 1.389(7) . ?
C23 C24 1.514(6) . ?
C23 C25 1.377(6) . ?
C25 C26 1.397(7) . ?
C26 C27 1.380(8) . ?
C27 C28 1.365(8) . ?
C29 C30 1.413(7) . ?
C30 C31 1.347(8) . ?
C31 C32 1.412(7) . ?
C32 C33 1.408(6) . ?
C32 C34 1.410(7) . ?
C34 C35 1.339(8) . ?
C35 C36 1.415(7) . ?
C37 C38 1.389(7) . ?
C37 C42 1.377(7) . ?
C38 C39 1.375(7) . ?
C39 C40 1.401(7) . ?
C39 C50 1.522(7) . ?
C40 C41 1.373(6) . ?
C40 C49 1.521(7) . ?
C41 C42 1.382(7) . ?
C43 C44 1.378(7) . ?
C43 C48 1.399(8) . ?
C43 C50 1.528(7) . ?
C44 C45 1.410(11) . ?
C45 C46 1.352(12) . ?
C46 C47 1.401(9) . ?
C47 C48 1.377(7) . ?
C48 C49 1.535(7) . ?
C49 C52 1.510(6) . ?
C50 C51 1.541(7) . ?
C51 C52 1.394(7) . ?
C51 C56 1.389(6) . ?
C52 C53 1.376(7) . ?
C53 C54 1.397(7) . ?
C54 C55 1.367(8) . ?
C55 C56 1.397(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
Cl4 C86 Cl3 115.5(8) . . ?
Cl2 C85 Cl1 110.8(6) . . ?
F7 P2 F8 88.4(2) . . ?
F7 P2 F11 89.6(2) . . ?
F8 P2 F11 88.1(2) . . ?
F9 P2 F7 179.0(3) . . ?
F9 P2 F8 91.3(3) . . ?
F9 P2 F10 90.1(3) . . ?
F9 P2 F11 89.5(2) . . ?
F9 P2 F12 91.7(3) . . ?
F10 P2 F7 90.1(2) . . ?
F10 P2 F8 177.3(2) . . ?
F10 P2 F11 89.6(2) . . ?
F12 P2 F7 89.3(2) . . ?
F12 P2 F8 91.0(2) . . ?
F12 P2 F10 91.3(2) . . ?
F12 P2 F11 178.5(2) . . ?
F1 P1 F2 88.90(19) . . ?
F1 P1 F3 89.2(2) . . ?
F1 P1 F6 90.8(2) . . ?
F3 P1 F2 90.14(19) . . ?
F3 P1 F6 179.5(2) . . ?
F4 P1 F1 178.9(2) . . ?
F4 P1 F2 90.0(2) . . ?
F4 P1 F3 90.7(2) . . ?
F4 P1 F6 89.3(2) . . ?
F5 P1 F1 91.0(2) . . ?
F5 P1 F2 179.7(2) . . ?
F5 P1 F3 90.2(2) . . ?
F5 P1 F4 90.2(2) . . ?
F5 P1 F6 90.4(2) . . ?
F6 P1 F2 89.3(2) . . ?
C60 N5 C59 120.2(4) . . ?
C64 N5 C59 118.6(4) . . ?
C64 N5 C60 121.0(4) . . ?
C67 N6 C68 120.1(4) . . ?
C67 N6 C70 119.6(4) . . ?
C68 N6 C70 120.3(4) . . ?
O5 C57 C58 111.5(9) . . ?
O5A C57 C58 98.7(13) . . ?
C57 C58 C59 114.2(5) . . ?
N5 C59 C58 109.9(5) . . ?
N5 C60 C61 120.6(4) . . ?
C60 C61 C62 120.0(4) . . ?
C61 C62 C63 117.3(4) . . ?
C61 C62 C65 121.0(4) . . ?
C63 C62 C65 121.7(4) . . ?
C64 C63 C62 121.1(4) . . ?
N5 C64 C63 120.0(4) . . ?
C66 C65 C62 120.3(4) . . ?
C69 C65 C62 121.8(4) . . ?
C69 C65 C66 117.9(4) . . ?
C67 C66 C65 119.7(5) . . ?
N6 C67 C66 121.4(4) . . ?
N6 C68 C69 120.5(5) . . ?
C68 C69 C65 120.3(4) . . ?
C71 C70 N6 111.2(4) . . ?
C72 C71 C70 119.8(4) . . ?
C76 C71 C70 120.2(4) . . ?
C76 C71 C72 120.0(4) . . ?
C73 C72 C71 121.0(5) . . ?
C72 C73 C74 117.2(4) . . ?
C72 C73 C77 121.9(5) . . ?
C74 C73 C77 120.8(5) . . ?
C75 C74 C73 123.6(5) . . ?
C74 C75 C76 117.4(5) . . ?
C74 C75 C81 122.9(4) . . ?
C76 C75 C81 119.7(4) . . ?
C71 C76 C75 120.8(4) . . ?
C73 C77 C78 111.8(5) . . ?
C73 C77 C80A 111.8(10) . . ?
C79 C77 C73 108.3(5) . . ?
C79 C77 C78 105.3(7) . . ?
C80 C77 C73 111.3(6) . . ?
C80 C77 C78 109.2(7) . . ?
C80 C77 C79 110.7(8) . . ?
C78A C77 C73 110.3(12) . . ?
C78A C77 C80A 104.8(16) . . ?
C79A C77 C73 112.8(12) . . ?
C79A C77 C78A 110.8(19) . . ?
C79A C77 C80A 106.0(19) . . ?
C82 C81 C75 110.0(5) . . ?
C82 C81 C83 108.5(5) . . ?
C82 C81 C84 109.6(7) . . ?
C83 C81 C75 108.7(5) . . ?
C83 C81 C84 108.6(6) . . ?
C84 C81 C75 111.4(5) . . ?
C1 O1 C55 118.9(4) . . ?
C7 O2 C9 120.6(3) . . ?
C29 O3 C27 119.5(4) . . ?
C36 O4 C37 122.5(4) . . ?
C1 N1 C8 116.5(4) . . ?
C7 N2 C8 116.3(3) . . ?
C29 N3 C33 116.4(4) . . ?
C36 N4 C33 116.5(4) . . ?
O1 C1 C2 115.1(4) . . ?
N1 C1 O1 119.1(4) . . ?
N1 C1 C2 125.8(4) . . ?
C3 C2 C1 118.0(5) . . ?
C2 C3 C4 119.8(4) . . ?
C5 C4 C3 124.7(4) . . ?
C5 C4 C8 118.0(4) . . ?
C8 C4 C3 117.3(4) . . ?
C6 C5 C4 119.7(4) . . ?
C5 C6 C7 118.0(4) . . ?
O2 C7 C6 115.3(4) . . ?
N2 C7 O2 119.1(4) . . ?
N2 C7 C6 125.6(4) . . ?
N1 C8 C4 122.5(4) . . ?
N2 C8 N1 115.1(3) . . ?
N2 C8 C4 122.4(4) . . ?
C10 C9 O2 116.1(4) . . ?
C14 C9 O2 121.3(4) . . ?
C14 C9 C10 122.2(4) . . ?
C9 C10 C11 118.1(4) . . ?
C10 C11 C12 120.3(4) . . ?
C10 C11 C21 125.6(4) . . ?
C12 C11 C21 113.5(4) . . ?
C11 C12 C24 112.9(4) . . ?
C13 C12 C11 120.6(4) . . ?
C13 C12 C24 126.1(4) . . ?
C12 C13 C14 119.2(5) . . ?
C9 C14 C13 119.4(4) . . ?
C16 C15 C20 120.7(5) . . ?
C16 C15 C21 113.3(4) . . ?
C20 C15 C21 126.0(5) . . ?
C15 C16 C24 113.6(4) . . ?
C17 C16 C15 120.6(4) . . ?
C17 C16 C24 125.8(4) . . ?
C16 C17 C18 118.1(5) . . ?
C19 C18 C17 121.3(6) . . ?
C18 C19 C20 120.4(5) . . ?
C19 C20 C15 118.8(6) . . ?
C11 C21 C15 103.0(4) . . ?
C11 C21 C22 107.7(4) . . ?
C22 C21 C15 105.3(4) . . ?
C23 C22 C21 113.0(4) . . ?
C28 C22 C21 126.5(5) . . ?
C28 C22 C23 120.2(5) . . ?
C22 C23 C24 113.2(4) . . ?
C25 C23 C22 120.2(4) . . ?
C25 C23 C24 126.5(4) . . ?
C16 C24 C12 103.7(3) . . ?
C23 C24 C12 107.8(4) . . ?
C23 C24 C16 105.0(3) . . ?
C23 C25 C26 119.3(5) . . ?
C27 C26 C25 119.1(5) . . ?
C26 C27 O3 118.7(5) . . ?
C28 C27 O3 117.9(5) . . ?
C28 C27 C26 122.8(5) . . ?
C27 C28 C22 118.2(5) . . ?
O3 C29 C30 114.6(4) . . ?
N3 C29 O3 120.0(4) . . ?
N3 C29 C30 125.3(5) . . ?
C31 C30 C29 118.0(5) . . ?
C30 C31 C32 119.6(5) . . ?
C33 C32 C31 117.8(5) . . ?
C33 C32 C34 117.8(5) . . ?
C34 C32 C31 124.4(5) . . ?
N3 C33 N4 115.0(4) . . ?
N3 C33 C32 122.7(4) . . ?
N4 C33 C32 122.3(4) . . ?
C35 C34 C32 120.0(5) . . ?
C34 C35 C36 117.7(5) . . ?
O4 C36 C35 113.1(4) . . ?
N4 C36 O4 121.5(4) . . ?
N4 C36 C35 125.4(5) . . ?
C38 C37 O4 115.1(5) . . ?
C42 C37 O4 122.7(5) . . ?
C42 C37 C38 121.8(5) . . ?
C39 C38 C37 118.2(5) . . ?
C38 C39 C40 120.4(4) . . ?
C38 C39 C50 125.5(5) . . ?
C40 C39 C50 114.2(4) . . ?
C39 C40 C49 112.2(4) . . ?
C41 C40 C39 120.3(5) . . ?
C41 C40 C49 127.4(5) . . ?
C40 C41 C42 119.7(5) . . ?
C37 C42 C41 119.6(5) . . ?
C44 C43 C48 120.3(6) . . ?
C44 C43 C50 126.0(6) . . ?
C48 C43 C50 113.6(4) . . ?
C43 C44 C45 118.3(7) . . ?
C46 C45 C44 121.1(6) . . ?
C45 C46 C47 121.0(7) . . ?
C48 C47 C46 118.4(7) . . ?
C43 C48 C49 112.5(4) . . ?
C47 C48 C43 120.9(5) . . ?
C47 C48 C49 126.5(6) . . ?
C40 C49 C48 106.2(4) . . ?
C52 C49 C40 106.2(4) . . ?
C52 C49 C48 105.8(4) . . ?
C39 C50 C43 105.7(4) . . ?
C39 C50 C51 105.3(4) . . ?
C43 C50 C51 103.9(4) . . ?
C52 C51 C50 113.6(4) . . ?
C56 C51 C50 124.6(5) . . ?
C56 C51 C52 121.8(5) . . ?
C51 C52 C49 112.9(4) . . ?
C53 C52 C49 126.9(5) . . ?
C53 C52 C51 120.1(5) . . ?
C52 C53 C54 119.1(5) . . ?
C55 C54 C53 119.9(5) . . ?
C54 C55 O1 121.6(5) . . ?
C54 C55 C56 122.6(5) . . ?
C56 C55 O1 115.6(5) . . ?
C51 C56 C55 116.5(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
O5 C57 C58 C59 -48.8(15) . . . . ?
N5 C60 C61 C62 -0.4(7) . . . . ?
N6 C68 C69 C65 -0.7(7) . . . . ?
N6 C70 C71 C72 -98.2(5) . . . . ?
N6 C70 C71 C76 82.6(6) . . . . ?
C57 C58 C59 N5 -57.6(7) . . . . ?
C59 N5 C60 C61 -174.6(5) . . . . ?
C59 N5 C64 C63 174.5(5) . . . . ?
C60 N5 C59 C58 104.1(6) . . . . ?
C60 N5 C64 C63 -1.6(8) . . . . ?
C60 C61 C62 C63 -0.5(7) . . . . ?
C60 C61 C62 C65 -178.6(4) . . . . ?
C61 C62 C63 C64 0.4(8) . . . . ?
C61 C62 C65 C66 -30.7(6) . . . . ?
C61 C62 C65 C69 147.4(5) . . . . ?
C62 C63 C64 N5 0.7(8) . . . . ?
C62 C65 C66 C67 177.2(4) . . . . ?
C62 C65 C69 C68 -176.4(4) . . . . ?
C63 C62 C65 C66 151.2(5) . . . . ?
C63 C62 C65 C69 -30.6(7) . . . . ?
C64 N5 C59 C58 -72.0(6) . . . . ?
C64 N5 C60 C61 1.4(7) . . . . ?
C65 C62 C63 C64 178.5(5) . . . . ?
C65 C66 C67 N6 -0.9(7) . . . . ?
C66 C65 C69 C68 1.8(6) . . . . ?
C67 N6 C68 C69 -1.2(7) . . . . ?
C67 N6 C70 C71 52.0(6) . . . . ?
C68 N6 C67 C66 2.0(6) . . . . ?
C68 N6 C70 C71 -127.9(5) . . . . ?
C69 C65 C66 C67 -1.0(6) . . . . ?
C70 N6 C67 C66 -177.8(4) . . . . ?
C70 N6 C68 C69 178.6(4) . . . . ?
C70 C71 C72 C73 -178.8(4) . . . . ?
C70 C71 C76 C75 179.8(4) . . . . ?
C71 C72 C73 C74 -0.9(7) . . . . ?
C71 C72 C73 C77 178.8(5) . . . . ?
C72 C71 C76 C75 0.5(7) . . . . ?
C72 C73 C74 C75 0.4(8) . . . . ?
C72 C73 C77 C78 4.5(8) . . . . ?
C72 C73 C77 C79 -111.1(7) . . . . ?
C72 C73 C77 C80 126.9(8) . . . . ?
C72 C73 C77 C78A 62.1(15) . . . . ?
C72 C73 C77 C80A 178.3(15) . . . . ?
C72 C73 C77 C79A -62.4(17) . . . . ?
C73 C74 C75 C76 0.5(8) . . . . ?
C73 C74 C75 C81 -179.7(5) . . . . ?
C74 C73 C77 C78 -175.9(6) . . . . ?
C74 C73 C77 C79 68.5(8) . . . . ?
C74 C73 C77 C80 -53.4(9) . . . . ?
C74 C73 C77 C78A -118.3(14) . . . . ?
C74 C73 C77 C80A -2.0(16) . . . . ?
C74 C73 C77 C79A 117.3(17) . . . . ?
C74 C75 C76 C71 -0.9(8) . . . . ?
C74 C75 C81 C82 -119.0(6) . . . . ?
C74 C75 C81 C83 122.3(6) . . . . ?
C74 C75 C81 C84 2.8(9) . . . . ?
C76 C71 C72 C73 0.5(7) . . . . ?
C76 C75 C81 C82 60.8(7) . . . . ?
C76 C75 C81 C83 -57.8(7) . . . . ?
C76 C75 C81 C84 -177.4(7) . . . . ?
C77 C73 C74 C75 -179.2(5) . . . . ?
C81 C75 C76 C71 179.3(5) . . . . ?
O1 C1 C2 C3 -174.9(6) . . . . ?
O1 C55 C56 C51 -172.5(4) . . . . ?
O2 C9 C10 C11 169.8(4) . . . . ?
O2 C9 C14 C13 -170.1(4) . . . . ?
O3 C27 C28 C22 -169.9(4) . . . . ?
O3 C29 C30 C31 -175.6(6) . . . . ?
O4 C37 C38 C39 171.9(4) . . . . ?
O4 C37 C42 C41 -172.3(4) . . . . ?
N1 C1 C2 C3 3.9(10) . . . . ?
N3 C29 C30 C31 2.6(9) . . . . ?
C1 O1 C55 C54 52.6(7) . . . . ?
C1 O1 C55 C56 -132.9(5) . . . . ?
C1 N1 C8 N2 179.3(5) . . . . ?
C1 N1 C8 C4 -1.1(7) . . . . ?
C1 C2 C3 C4 -1.6(10) . . . . ?
C2 C3 C4 C5 179.9(6) . . . . ?
C2 C3 C4 C8 -1.5(9) . . . . ?
C3 C4 C5 C6 177.7(5) . . . . ?
C3 C4 C8 N1 3.0(8) . . . . ?
C3 C4 C8 N2 -177.4(5) . . . . ?
C4 C5 C6 C7 -0.8(8) . . . . ?
C5 C4 C8 N1 -178.4(5) . . . . ?
C5 C4 C8 N2 1.3(7) . . . . ?
C5 C6 C7 O2 179.5(5) . . . . ?
C5 C6 C7 N2 2.3(8) . . . . ?
C7 O2 C9 C10 137.4(5) . . . . ?
C7 O2 C9 C14 -50.0(6) . . . . ?
C7 N2 C8 N1 179.7(4) . . . . ?
C7 N2 C8 C4 0.0(7) . . . . ?
C8 N1 C1 O1 176.2(5) . . . . ?
C8 N1 C1 C2 -2.5(9) . . . . ?
C8 N2 C7 O2 -178.9(4) . . . . ?
C8 N2 C7 C6 -1.8(7) . . . . ?
C8 C4 C5 C6 -0.8(8) . . . . ?
C9 O2 C7 N2 -32.6(7) . . . . ?
C9 O2 C7 C6 150.1(5) . . . . ?
C9 C10 C11 C12 1.0(7) . . . . ?
C9 C10 C11 C21 -170.4(5) . . . . ?
C10 C9 C14 C13 2.1(7) . . . . ?
C10 C11 C12 C13 1.4(7) . . . . ?
C10 C11 C12 C24 -172.4(4) . . . . ?
C10 C11 C21 C15 114.9(5) . . . . ?
C10 C11 C21 C22 -134.2(5) . . . . ?
C11 C12 C13 C14 -2.1(7) . . . . ?
C11 C12 C24 C16 56.6(5) . . . . ?
C11 C12 C24 C23 -54.3(5) . . . . ?
C11 C21 C22 C23 -54.1(5) . . . . ?
C11 C21 C22 C28 131.3(5) . . . . ?
C12 C11 C21 C15 -57.1(5) . . . . ?
C12 C11 C21 C22 53.9(5) . . . . ?
C12 C13 C14 C9 0.5(7) . . . . ?
C13 C12 C24 C16 -116.7(5) . . . . ?
C13 C12 C24 C23 132.3(5) . . . . ?
C14 C9 C10 C11 -2.8(7) . . . . ?
C15 C16 C17 C18 1.8(7) . . . . ?
C15 C16 C24 C12 -55.6(5) . . . . ?
C15 C16 C24 C23 57.5(5) . . . . ?
C15 C21 C22 C23 55.2(5) . . . . ?
C15 C21 C22 C28 -119.3(5) . . . . ?
C16 C15 C20 C19 -0.3(7) . . . . ?
C16 C15 C21 C11 58.5(5) . . . . ?
C16 C15 C21 C22 -54.2(5) . . . . ?
C16 C17 C18 C19 0.2(7) . . . . ?
C17 C16 C24 C12 123.1(5) . . . . ?
C17 C16 C24 C23 -123.8(5) . . . . ?
C17 C18 C19 C20 -2.2(8) . . . . ?
C18 C19 C20 C15 2.2(7) . . . . ?
C20 C15 C16 C17 -1.7(6) . . . . ?
C20 C15 C16 C24 177.0(4) . . . . ?
C20 C15 C21 C11 -120.3(5) . . . . ?
C20 C15 C21 C22 127.0(5) . . . . ?
C21 C11 C12 C13 173.8(4) . . . . ?
C21 C11 C12 C24 0.1(6) . . . . ?
C21 C15 C16 C17 179.4(4) . . . . ?
C21 C15 C16 C24 -1.9(5) . . . . ?
C21 C15 C20 C19 178.4(4) . . . . ?
C21 C22 C23 C24 0.1(5) . . . . ?
C21 C22 C23 C25 -176.6(4) . . . . ?
C21 C22 C28 C27 174.3(4) . . . . ?
C22 C23 C24 C12 54.0(5) . . . . ?
C22 C23 C24 C16 -56.1(5) . . . . ?
C22 C23 C25 C26 2.5(7) . . . . ?
C23 C22 C28 C27 0.1(7) . . . . ?
C23 C25 C26 C27 -1.7(7) . . . . ?
C24 C12 C13 C14 170.7(4) . . . . ?
C24 C16 C17 C18 -176.8(4) . . . . ?
C24 C23 C25 C26 -173.7(4) . . . . ?
C25 C23 C24 C12 -129.6(5) . . . . ?
C25 C23 C24 C16 120.3(5) . . . . ?
C25 C26 C27 O3 170.6(4) . . . . ?
C25 C26 C27 C28 0.1(7) . . . . ?
C26 C27 C28 C22 0.7(7) . . . . ?
C27 O3 C29 N3 8.8(8) . . . . ?
C27 O3 C29 C30 -172.8(5) . . . . ?
C28 C22 C23 C24 175.0(4) . . . . ?
C28 C22 C23 C25 -1.7(7) . . . . ?
C29 O3 C27 C26 80.8(6) . . . . ?
C29 O3 C27 C28 -108.2(6) . . . . ?
C29 N3 C33 N4 177.5(5) . . . . ?
C29 N3 C33 C32 -2.4(7) . . . . ?
C29 C30 C31 C32 -0.8(9) . . . . ?
C30 C31 C32 C33 -2.3(8) . . . . ?
C30 C31 C32 C34 178.2(5) . . . . ?
C31 C32 C33 N3 4.1(7) . . . . ?
C31 C32 C33 N4 -175.8(5) . . . . ?
C31 C32 C34 C35 178.9(5) . . . . ?
C32 C34 C35 C36 -3.8(8) . . . . ?
C33 N3 C29 O3 177.1(5) . . . . ?
C33 N3 C29 C30 -1.0(8) . . . . ?
C33 N4 C36 O4 176.5(4) . . . . ?
C33 N4 C36 C35 -2.8(7) . . . . ?
C33 C32 C34 C35 -0.6(8) . . . . ?
C34 C32 C33 N3 -176.4(5) . . . . ?
C34 C32 C33 N4 3.7(7) . . . . ?
C34 C35 C36 O4 -173.5(5) . . . . ?
C34 C35 C36 N4 5.8(8) . . . . ?
C36 O4 C37 C38 145.2(5) . . . . ?
C36 O4 C37 C42 -42.5(7) . . . . ?
C36 N4 C33 N3 178.1(4) . . . . ?
C36 N4 C33 C32 -2.0(7) . . . . ?
C37 O4 C36 N4 -18.6(7) . . . . ?
C37 O4 C36 C35 160.8(5) . . . . ?
C37 C38 C39 C40 1.1(7) . . . . ?
C37 C38 C39 C50 -179.2(4) . . . . ?
C38 C37 C42 C41 -0.5(7) . . . . ?
C38 C39 C40 C41 -0.8(7) . . . . ?
C38 C39 C40 C49 180.0(4) . . . . ?
C38 C39 C50 C43 124.9(5) . . . . ?
C38 C39 C50 C51 -125.5(5) . . . . ?
C39 C40 C41 C42 -0.1(7) . . . . ?
C39 C40 C49 C48 55.7(5) . . . . ?
C39 C40 C49 C52 -56.5(5) . . . . ?
C39 C50 C51 C52 -53.8(5) . . . . ?
C39 C50 C51 C56 128.2(5) . . . . ?
C40 C39 C50 C43 -55.3(5) . . . . ?
C40 C39 C50 C51 54.2(5) . . . . ?
C40 C41 C42 C37 0.7(7) . . . . ?
C40 C49 C52 C51 57.1(5) . . . . ?
C40 C49 C52 C53 -125.7(5) . . . . ?
C41 C40 C49 C48 -123.4(5) . . . . ?
C41 C40 C49 C52 124.4(5) . . . . ?
C42 C37 C38 C39 -0.4(7) . . . . ?
C43 C44 C45 C46 1.7(9) . . . . ?
C43 C48 C49 C40 -56.4(5) . . . . ?
C43 C48 C49 C52 56.2(6) . . . . ?
C43 C50 C51 C52 57.0(5) . . . . ?
C43 C50 C51 C56 -121.0(5) . . . . ?
C44 C43 C48 C47 -0.2(8) . . . . ?
C44 C43 C48 C49 -178.2(4) . . . . ?
C44 C43 C50 C39 -126.7(5) . . . . ?
C44 C43 C50 C51 122.7(5) . . . . ?
C44 C45 C46 C47 -2.2(10) . . . . ?
C45 C46 C47 C48 1.5(10) . . . . ?
C46 C47 C48 C43 -0.3(8) . . . . ?
C46 C47 C48 C49 177.4(5) . . . . ?
C47 C48 C49 C40 125.7(5) . . . . ?
C47 C48 C49 C52 -121.7(6) . . . . ?
C48 C43 C44 C45 -0.4(8) . . . . ?
C48 C43 C50 C39 54.5(5) . . . . ?
C48 C43 C50 C51 -56.1(5) . . . . ?
C48 C49 C52 C51 -55.6(5) . . . . ?
C48 C49 C52 C53 121.7(5) . . . . ?
C49 C40 C41 C42 178.9(4) . . . . ?
C49 C52 C53 C54 -176.2(5) . . . . ?
C50 C39 C40 C41 179.4(4) . . . . ?
C50 C39 C40 C49 0.2(5) . . . . ?
C50 C43 C44 C45 -179.2(5) . . . . ?
C50 C43 C48 C47 178.7(5) . . . . ?
C50 C43 C48 C49 0.7(6) . . . . ?
C50 C51 C52 C49 -1.3(6) . . . . ?
C50 C51 C52 C53 -178.8(4) . . . . ?
C50 C51 C56 C55 177.2(4) . . . . ?
C51 C52 C53 C54 0.9(7) . . . . ?
C52 C51 C56 C55 -0.7(7) . . . . ?
C52 C53 C54 C55 0.4(7) . . . . ?
C53 C54 C55 O1 172.3(4) . . . . ?
C53 C54 C55 C56 -1.8(8) . . . . ?
C54 C55 C56 C51 1.9(7) . . . . ?
C55 O1 C1 N1 28.0(8) . . . . ?
C55 O1 C1 C2 -153.1(6) . . . . ?
C56 C51 C52 C49 176.8(4) . . . . ?
C56 C51 C52 C53 -0.7(7) . . . . ?
O5A C57 C58 C59 -80.1(18) . . . . ?

####################################################################### 
# 
# 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_mx2966a
_database_code_depnum_ccdc_archive 'CCDC 1009830'
_audit_update_record             
;
2014-06-24 deposited with the CCDC.
2015-10-05 downloaded from the CCDC.
;
_audit_creation_date             2014-04-22
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.03.20 svn.r2914 for OlexSys, GUI svn.r4816)
;
_shelxl_version_number           2013-4
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         
'C56 H32 N4 O4, C43 H58 N2 O2, 2(F6 P), 7(C H Cl3)'
_chemical_formula_sum            'C106 H97 Cl21 F12 N6 O6 P2'
_chemical_formula_weight         2585.28
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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      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                   11.354(2)
_cell_length_b                   17.925(4)
_cell_length_c                   30.835(6)
_cell_angle_alpha                103.44(3)
_cell_angle_beta                 93.42(3)
_cell_angle_gamma                103.76(3)
_cell_volume                     5885(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    18514
_cell_measurement_temperature    173.1500
_cell_measurement_theta_max      27.4815
_cell_measurement_theta_min      1.2093
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.587
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.62411
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.459
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2636
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0690
_diffrn_reflns_av_unetI/netI     0.0874
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            52898
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         27.482
_diffrn_reflns_theta_min         0.684
_diffrn_ambient_temperature      173.1500
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.971
_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       dtprofit.ref
_diffrn_number_total             26221
_diffrn_orient_matrix_type       d*Trek
_diffrn_orient_matrix_UB_11      -0.0107
_diffrn_orient_matrix_UB_12      -0.0791
_diffrn_orient_matrix_UB_13      0.0445
_diffrn_orient_matrix_UB_21      0.0360
_diffrn_orient_matrix_UB_22      -0.0173
_diffrn_orient_matrix_UB_23      -0.0452
_diffrn_orient_matrix_UB_31      0.0191
_diffrn_orient_matrix_UB_32      0.0152
_diffrn_orient_matrix_UB_33      0.0231
_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                19728
_reflns_number_total             26219
_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., 2013)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2013)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2013)'
_computing_structure_solution    
;
 'XS (Sheldrick, 2013)'
;
_refine_diff_density_max         0.996
_refine_diff_density_min         -0.817
_refine_diff_density_rms         0.081
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.124
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1560
_refine_ls_number_reflns         26219
_refine_ls_number_restraints     393
_refine_ls_R_factor_all          0.1317
_refine_ls_R_factor_gt           0.1055
_refine_ls_restrained_S_all      1.139
_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)+(0.1179P)²+6.6460P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2671
_refine_ls_wR_factor_ref         0.2908
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C93A-C92 = C94-C92 = C94A-C92
 1.54 with sigma of 0.01
 Cl0A-C102 = Cl1-C102 = Cl3A-C102 = Cl3-C102 = Cl2-C102 = Cl2A-C102
 1.76 with sigma of 0.01
 Cl1D-C1B = Cl1C-C1B = Cl1E-C1B = Cl19-C105 = Cl21-C105 = Cl20-C105
 1.76 with sigma of 0.01
 Cl7-C101 = Cl7A-C1C = Cl8A-C1C = Cl8-C101 = Cl9-C101 = Cl9A-C1C
 1.76 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Cl13 \\sim Cl15 \\sim C104 \\sim C1A \\sim Cl \\sim Cl1A \\sim Cl1B \\sim Cl14
\\sim C93 \\sim C94 \\sim C95 \\sim C94A \\sim C93A \\sim C95A \\sim Cl2 \\sim
Cl3 \\sim C102 \\sim Cl3A \\sim Cl2A \\sim Cl1 \\sim Cl0A: within 1.7A with
sigma of 0.02 and sigma for terminal atoms of 0.04
Cl19 \\sim Cl20 \\sim Cl21 \\sim C105 \\sim Cl1C \\sim Cl1D \\sim Cl1E \\sim
C1B: within 1.7A with sigma of 0.02 and sigma for terminal atoms of 0.04
Cl7 \\sim Cl8 \\sim Cl9 \\sim C101 \\sim C1C \\sim Cl7A \\sim Cl9A \\sim Cl8A:
within 1.7A with sigma of 0.02 and sigma for terminal atoms of 0.04
Uanis(Cl3) \\sim Ueq, Uanis(Cl3A) \\sim Ueq, Uanis(C102) \\sim Ueq, Uanis(Cl2A)
\\sim Ueq, Uanis(Cl1) \\sim Ueq, Uanis(Cl0A) \\sim Ueq, Uanis(Cl2) \\sim Ueq,
Uanis(C95) \\sim Ueq, Uanis(C93A) \\sim Ueq, Uanis(C94A) \\sim Ueq, Uanis(C94)
\\sim Ueq, Uanis(C95A) \\sim Ueq, Uanis(C93) \\sim Ueq, Uanis(Cl13) \\sim Ueq,
Uanis(Cl15) \\sim Ueq, Uanis(C104) \\sim Ueq, Uanis(C1A) \\sim Ueq, Uanis(Cl)
\\sim Ueq, Uanis(Cl14) \\sim Ueq, Uanis(Cl1B) \\sim Ueq, Uanis(Cl1A) \\sim Ueq:
with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(Cl19) \\sim Ueq, Uanis(Cl20) \\sim Ueq, Uanis(Cl21) \\sim Ueq,
Uanis(C105) \\sim Ueq, Uanis(Cl1C) \\sim Ueq, Uanis(Cl1D) \\sim Ueq,
Uanis(Cl1E) \\sim Ueq, Uanis(C1B) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(Cl7) \\sim Ueq, Uanis(Cl8) \\sim Ueq, Uanis(Cl9) \\sim Ueq, Uanis(C101)
\\sim Ueq, Uanis(C1C) \\sim Ueq, Uanis(Cl7A) \\sim Ueq, Uanis(Cl9A) \\sim Ueq,
Uanis(Cl8A) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Others
 Sof(C1A)=Sof(H1A)=Sof(Cl)=Sof(Cl1A)=Sof(Cl1B)=1-FVAR(1)
 Sof(Cl13)=Sof(Cl14)=Sof(Cl15)=Sof(C104)=Sof(H104)=FVAR(1)
 Sof(H10A)=Sof(Cl3A)=Sof(Cl0A)=Sof(Cl2A)=1-FVAR(2)
 Sof(Cl1)=Sof(Cl2)=Sof(Cl3)=Sof(H102)=FVAR(2)
 Sof(C94A)=Sof(H94D)=Sof(H94E)=Sof(H94F)=Sof(C93A)=Sof(H93D)=Sof(H93E)=
 Sof(H93F)=Sof(C95A)=Sof(H95D)=Sof(H95E)=Sof(H95F)=1-FVAR(3)
 Sof(C93)=Sof(H93A)=Sof(H93B)=Sof(H93C)=Sof(C94)=Sof(H94A)=Sof(H94B)=Sof(H94C)=
 Sof(C95)=Sof(H95A)=Sof(H95B)=Sof(H95C)=FVAR(3)
 Sof(Cl1C)=Sof(Cl1D)=Sof(Cl1E)=Sof(C1B)=Sof(H1B)=1-FVAR(4)
 Sof(Cl19)=Sof(Cl20)=Sof(Cl21)=Sof(C105)=Sof(H105)=FVAR(4)
 Sof(C1C)=Sof(H1C)=Sof(Cl7A)=Sof(Cl9A)=Sof(Cl8A)=1-FVAR(5)
 Sof(Cl7)=Sof(Cl8)=Sof(Cl9)=Sof(C101)=Sof(H101)=FVAR(5)
5.a Ternary CH refined with riding coordinates:
 C7(H7), C10(H10), C29(H29), C32(H32), C104(H104), C103(H103), C102(H102),
 C102(H10A), C106(H106), C101(H101), C105(H105), C100(H100), C1A(H1A), C1B(H1B),
  C1C(H1C)
5.b Secondary CH2 refined with riding coordinates:
 C71(H71A,H71B), C82(H82A,H82B), C83(H83A,H83B), C84(H84A,H84B)
5.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C6(H6), C11(H11), C13(H13), C14(H14), C16(H16),
 C17(H17), C21(H21), C22(H22), C24(H24), C25(H25), C28(H28), C33(H33), C34(H34),
  C35(H35), C36(H36), C39(H39), C40(H40), C42(H42), C44(H44), C45(H45),
 C49(H49), C50(H50), C52(H52), C53(H53), C56(H56), C58(H58), C60(H60), C62(H62),
  C72(H72), C73(H73), C75(H75), C76(H76), C78(H78), C79(H79), C80(H80),
 C81(H81), C87(H87), C89(H89), C91(H91)
5.d Idealised Me refined as rotating group:
 C64(H64A,H64B,H64C), C65(H65A,H65B,H65C), C66(H66A,H66B,H66C), C68(H68A,H68B,
 H68C), C69(H69A,H69B,H69C), C70(H70A,H70B,H70C), C93(H93A,H93B,H93C), C94(H94A,
 H94B,H94C), C95(H95A,H95B,H95C), C97(H97A,H97B,H97C), C98(H98A,H98B,H98C),
 C99(H99A,H99B,H99C), C94A(H94D,H94E,H94F), C93A(H93D,H93E,H93F), C95A(H95D,
 H95E,H95F)
;
_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 0.3998(3) 0.3219(2) 0.22960(10) 0.0534(8) Uani 1 1 d . . . . .
O2 O 0.3495(3) -0.01267(17) 0.40191(10) 0.0437(7) Uani 1 1 d . . . . .
O3 O 0.0809(3) -0.32837(18) 0.21764(11) 0.0516(8) Uani 1 1 d . . . . .
O4 O 0.0984(4) 0.0295(2) 0.04131(11) 0.0634(10) Uani 1 1 d . . . . .
N1 N 0.2028(3) 0.1259(2) 0.10441(11) 0.0382(7) Uani 1 1 d . . . . .
N2 N 0.3037(3) 0.2232(2) 0.16640(11) 0.0363(7) Uani 1 1 d . . . . .
N3 N 0.2581(3) -0.11670(19) 0.34018(10) 0.0329(7) Uani 1 1 d . . . . .
N4 N 0.1671(3) -0.22184(19) 0.27895(11) 0.0351(7) Uani 1 1 d . . . . .
C1 C 0.1848(7) 0.3905(3) 0.46766(18) 0.0672(16) Uani 1 1 d . . . . .
H1 H 0.1433 0.4197 0.4873 0.081 Uiso 1 1 calc R . . . .
C2 C 0.3101(7) 0.4078(3) 0.47462(17) 0.0669(16) Uani 1 1 d . . . . .
H2 H 0.3528 0.4489 0.4988 0.080 Uiso 1 1 calc R . . . .
C3 C 0.3745(5) 0.3639(3) 0.44543(16) 0.0554(12) Uani 1 1 d . . . . .
H3 H 0.4593 0.3753 0.4504 0.066 Uiso 1 1 calc R . . . .
C4 C 0.3099(4) 0.3035(2) 0.40927(14) 0.0443(10) Uani 1 1 d . . . . .
C5 C 0.1817(5) 0.2862(2) 0.40242(14) 0.0452(10) Uani 1 1 d . . . . .
C6 C 0.1192(6) 0.3294(3) 0.43131(17) 0.0571(12) Uani 1 1 d . . . . .
H6 H 0.0345 0.3178 0.4266 0.068 Uiso 1 1 calc R . . . .
C7 C 0.1252(4) 0.2170(3) 0.36177(14) 0.0418(9) Uani 1 1 d . . . . .
H7 H 0.0359 0.2049 0.3569 0.050 Uiso 1 1 calc R . . . .
C8 C 0.1865(4) 0.2401(2) 0.32196(14) 0.0392(9) Uani 1 1 d . . . . .
C9 C 0.3131(4) 0.2576(2) 0.32916(13) 0.0385(9) Uani 1 1 d . . . . .
C10 C 0.3621(4) 0.2498(2) 0.37437(14) 0.0413(9) Uani 1 1 d . . . . .
H10 H 0.4515 0.2619 0.3791 0.050 Uiso 1 1 calc R . . . .
C11 C 0.3841(4) 0.2813(2) 0.29688(14) 0.0416(9) Uani 1 1 d . . . . .
H11 H 0.4688 0.2921 0.3013 0.050 Uiso 1 1 calc R . . . .
C12 C 0.3241(4) 0.2884(3) 0.25788(15) 0.0472(10) Uani 1 1 d . . . . .
C13 C 0.1979(4) 0.2719(3) 0.25100(15) 0.0494(11) Uani 1 1 d . . . . .
H13 H 0.1597 0.2777 0.2249 0.059 Uiso 1 1 calc R . . . .
C14 C 0.1284(4) 0.2467(3) 0.28295(14) 0.0456(10) Uani 1 1 d . . . . .
H14 H 0.0435 0.2343 0.2781 0.055 Uiso 1 1 calc R . . . .
C15 C 0.3725(4) 0.2954(3) 0.18414(14) 0.0403(9) Uani 1 1 d . . . . .
C16 C 0.4253(4) 0.3497(2) 0.15979(15) 0.0413(9) Uani 1 1 d . . . . .
H16 H 0.4747 0.3998 0.1743 0.050 Uiso 1 1 calc R . . . .
C17 C 0.4011(4) 0.3258(2) 0.11410(14) 0.0402(9) Uani 1 1 d . . . . .
H17 H 0.4347 0.3597 0.0968 0.048 Uiso 1 1 calc R . . . .
C18 C 0.3256(3) 0.2501(2) 0.09339(13) 0.0351(8) Uani 1 1 d . . . . .
C19 C 0.2779(3) 0.1999(2) 0.12076(13) 0.0322(7) Uani 1 1 d . . . . .
C20 C 0.1751(4) 0.1021(2) 0.06072(14) 0.0429(9) Uani 1 1 d . . . . .
C21 C 0.2178(5) 0.1454(3) 0.02940(15) 0.0483(11) Uani 1 1 d . . . . .
H21 H 0.1945 0.1245 -0.0013 0.058 Uiso 1 1 calc R . . . .
C22 C 0.2952(4) 0.2195(3) 0.04630(14) 0.0437(10) Uani 1 1 d . . . . .
H22 H 0.3276 0.2496 0.0269 0.052 Uiso 1 1 calc R . . . .
C23 C 0.0328(5) -0.0153(3) 0.06796(16) 0.0529(12) Uani 1 1 d . . . . .
C24 C -0.0684(5) 0.0021(3) 0.08480(16) 0.0536(12) Uani 1 1 d . . . . .
H24 H -0.0865 0.0496 0.0837 0.064 Uiso 1 1 calc R . . . .
C25 C -0.1451(5) -0.0515(3) 0.10379(15) 0.0481(10) Uani 1 1 d . . . . .
H25 H -0.2134 -0.0395 0.1159 0.058 Uiso 1 1 calc R . . . .
C26 C -0.1184(4) -0.1232(2) 0.10446(14) 0.0398(9) Uani 1 1 d . . . . .
C27 C -0.0121(4) -0.1381(2) 0.08859(15) 0.0413(9) Uani 1 1 d . . . . .
C28 C 0.0660(4) -0.0835(3) 0.07063(16) 0.0509(11) Uani 1 1 d . . . . .
H28 H 0.1383 -0.0927 0.0608 0.061 Uiso 1 1 calc R . . . .
C29 C 0.0020(4) -0.2202(3) 0.08883(15) 0.0437(9) Uani 1 1 d . . . . .
H29 H 0.0788 -0.2294 0.0787 0.052 Uiso 1 1 calc R . . . .
C30 C -0.1105(4) -0.2758(2) 0.05859(14) 0.0414(9) Uani 1 1 d . . . . .
C31 C -0.2204(4) -0.2625(2) 0.07365(13) 0.0390(9) Uani 1 1 d . . . . .
C32 C -0.2000(4) -0.1948(2) 0.11595(14) 0.0389(9) Uani 1 1 d . . . . .
H32 H -0.2765 -0.1852 0.1261 0.047 Uiso 1 1 calc R . . . .
C33 C -0.3307(4) -0.3102(3) 0.05103(15) 0.0474(10) Uani 1 1 d . . . . .
H33 H -0.4037 -0.3023 0.0608 0.057 Uiso 1 1 calc R . . . .
C34 C -0.3311(6) -0.3706(3) 0.01316(16) 0.0599(14) Uani 1 1 d . . . . .
H34 H -0.4053 -0.4036 -0.0019 0.072 Uiso 1 1 calc R . . . .
C35 C -0.2243(6) -0.3824(3) -0.00238(16) 0.0586(14) Uani 1 1 d . . . . .
H35 H -0.2271 -0.4224 -0.0281 0.070 Uiso 1 1 calc R . . . .
C36 C -0.1126(5) -0.3351(3) 0.02009(15) 0.0547(12) Uani 1 1 d . . . . .
H36 H -0.0401 -0.3428 0.0096 0.066 Uiso 1 1 calc R . . . .
C37 C -0.0157(4) -0.2329(2) 0.13535(14) 0.0379(8) Uani 1 1 d . . . . .
C38 C -0.1258(4) -0.2198(2) 0.14979(13) 0.0348(8) Uani 1 1 d . . . . .
C39 C -0.1617(4) -0.2383(2) 0.18892(13) 0.0396(9) Uani 1 1 d . . . . .
H39 H -0.2332 -0.2283 0.1991 0.048 Uiso 1 1 calc R . . . .
C40 C -0.0904(4) -0.2719(3) 0.21287(14) 0.0441(9) Uani 1 1 d . . . . .
H40 H -0.1159 -0.2869 0.2384 0.053 Uiso 1 1 calc R . . . .
C41 C 0.0184(4) -0.2827(2) 0.19847(14) 0.0425(9) Uani 1 1 d . . . . .
C42 C 0.0578(4) -0.2631(3) 0.16002(15) 0.0431(9) Uani 1 1 d . . . . .
H42 H 0.1321 -0.2700 0.1510 0.052 Uiso 1 1 calc R . . . .
C43 C 0.1534(4) -0.2960(2) 0.25746(14) 0.0388(9) Uani 1 1 d . . . . .
C44 C 0.2087(4) -0.3503(2) 0.27148(15) 0.0442(10) Uani 1 1 d . . . . .
H44 H 0.1941 -0.4024 0.2544 0.053 Uiso 1 1 calc R . . . .
C45 C 0.2839(4) -0.3239(3) 0.31073(15) 0.0433(9) Uani 1 1 d . . . . .
H45 H 0.3221 -0.3580 0.3211 0.052 Uiso 1 1 calc R . . . .
C46 C 0.3038(4) -0.2444(2) 0.33567(14) 0.0360(8) Uani 1 1 d . . . . .
C47 C 0.2440(3) -0.1951(2) 0.31821(13) 0.0338(8) Uani 1 1 d . . . . .
C48 C 0.3303(4) -0.0900(2) 0.37823(13) 0.0342(8) Uani 1 1 d . . . . .
C49 C 0.3945(4) -0.1336(3) 0.39844(14) 0.0416(9) Uani 1 1 d . . . . .
H49 H 0.4448 -0.1103 0.4255 0.050 Uiso 1 1 calc R . . . .
C50 C 0.3804(4) -0.2108(3) 0.37697(14) 0.0427(9) Uani 1 1 d . . . . .
H50 H 0.4210 -0.2417 0.3894 0.051 Uiso 1 1 calc R . . . .
C51 C 0.2863(4) 0.0375(2) 0.38853(13) 0.0380(8) Uani 1 1 d . . . . .
C52 C 0.1591(4) 0.0199(2) 0.38357(13) 0.0389(9) Uani 1 1 d . . . . .
H52 H 0.1128 -0.0283 0.3868 0.047 Uiso 1 1 calc R . . . .
C53 C 0.1028(4) 0.0758(3) 0.37375(13) 0.0398(9) Uani 1 1 d . . . . .
H53 H 0.0180 0.0642 0.3695 0.048 Uiso 1 1 calc R . . . .
C54 C 0.1716(4) 0.1485(2) 0.37031(13) 0.0372(8) Uani 1 1 d . . . . .
C55 C 0.2995(4) 0.1656(2) 0.37667(13) 0.0386(8) Uani 1 1 d . . . . .
C56 C 0.3577(4) 0.1095(2) 0.38473(13) 0.0379(8) Uani 1 1 d . . . . .
H56 H 0.4424 0.1200 0.3875 0.046 Uiso 1 1 calc R . . . .
O5 O 0.6261(3) 0.15380(17) 0.15425(10) 0.0436(7) Uani 1 1 d . . . . .
O6 O 0.5622(4) 0.16040(19) 0.08536(11) 0.0576(9) Uani 1 1 d . . . . .
N5 N 0.3184(3) 0.0511(2) 0.21512(11) 0.0359(7) Uani 1 1 d . . . . .
N6 N -0.2284(3) -0.09130(19) 0.29724(10) 0.0329(7) Uani 1 1 d . . . . .
C57 C -0.2545(4) -0.0052(3) 0.44250(14) 0.0437(10) Uani 1 1 d . . . . .
C58 C -0.2627(4) -0.0698(3) 0.46099(14) 0.0459(10) Uani 1 1 d . . . . .
H58 H -0.2467 -0.0600 0.4920 0.055 Uiso 1 1 calc R . . . .
C59 C -0.2935(4) -0.1483(3) 0.43557(14) 0.0439(10) Uani 1 1 d . . . . .
C60 C -0.3149(4) -0.1621(3) 0.38943(14) 0.0408(9) Uani 1 1 d . . . . .
H60 H -0.3327 -0.2138 0.3715 0.049 Uiso 1 1 calc R . . . .
C61 C -0.3099(4) -0.0990(3) 0.36941(13) 0.0391(9) Uani 1 1 d . . . . .
C62 C -0.2804(4) -0.0216(3) 0.39578(13) 0.0396(9) Uani 1 1 d . . . . .
H62 H -0.2777 0.0199 0.3823 0.048 Uiso 1 1 calc R . . . .
C63 C -0.2243(5) 0.0801(3) 0.47150(15) 0.0533(11) Uani 1 1 d . . . . .
C64 C -0.1351(5) 0.1361(3) 0.45072(17) 0.0573(12) Uani 1 1 d . . . . .
H64A H -0.0623 0.1181 0.4468 0.086 Uiso 1 1 calc GR . . . .
H64B H -0.1145 0.1888 0.4702 0.086 Uiso 1 1 calc GR . . . .
H64C H -0.1725 0.1367 0.4221 0.086 Uiso 1 1 calc GR . . . .
C65 C -0.3437(6) 0.1053(4) 0.4742(3) 0.090(2) Uani 1 1 d . . . . .
H65A H -0.3764 0.1052 0.4447 0.134 Uiso 1 1 calc GR . . . .
H65B H -0.3284 0.1577 0.4936 0.134 Uiso 1 1 calc GR . . . .
H65C H -0.4015 0.0688 0.4859 0.134 Uiso 1 1 calc GR . . . .
C66 C -0.1667(7) 0.0874(4) 0.51899(17) 0.082(2) Uani 1 1 d . . . . .
H66A H -0.2256 0.0588 0.5344 0.122 Uiso 1 1 calc GR . . . .
H66B H -0.1413 0.1424 0.5351 0.122 Uiso 1 1 calc GR . . . .
H66C H -0.0971 0.0656 0.5172 0.122 Uiso 1 1 calc GR . . . .
C67 C -0.3066(5) -0.2155(3) 0.45958(15) 0.0515(11) Uani 1 1 d . . . . .
C68 C -0.1901(5) -0.2019(4) 0.4913(2) 0.0714(16) Uani 1 1 d . . . . .
H68A H -0.1215 -0.1998 0.4745 0.107 Uiso 1 1 calc GR . . . .
H68B H -0.1982 -0.2447 0.5057 0.107 Uiso 1 1 calc GR . . . .
H68C H -0.1776 -0.1526 0.5137 0.107 Uiso 1 1 calc GR . . . .
C69 C -0.4141(5) -0.2134(4) 0.48795(18) 0.0626(14) Uani 1 1 d . . . . .
H69A H -0.3989 -0.1623 0.5088 0.094 Uiso 1 1 calc GR . . . .
H69B H -0.4220 -0.2537 0.5042 0.094 Uiso 1 1 calc GR . . . .
H69C H -0.4883 -0.2231 0.4685 0.094 Uiso 1 1 calc GR . . . .
C70 C -0.3328(6) -0.2967(3) 0.42652(19) 0.0651(14) Uani 1 1 d . . . . .
H70A H -0.4069 -0.3056 0.4072 0.098 Uiso 1 1 calc GR . . . .
H70B H -0.3415 -0.3370 0.4427 0.098 Uiso 1 1 calc GR . . . .
H70C H -0.2664 -0.2987 0.4088 0.098 Uiso 1 1 calc GR . . . .
C71 C -0.3408(4) -0.1148(3) 0.31948(13) 0.0412(9) Uani 1 1 d . . . . .
H71A H -0.3983 -0.0851 0.3133 0.049 Uiso 1 1 calc R . . . .
H71B H -0.3796 -0.1709 0.3070 0.049 Uiso 1 1 calc R . . . .
C72 C -0.2242(4) -0.0405(2) 0.27130(13) 0.0376(8) Uani 1 1 d . . . . .
H72 H -0.2920 -0.0217 0.2661 0.045 Uiso 1 1 calc R . . . .
C73 C -0.1200(4) -0.0159(3) 0.25239(14) 0.0401(9) Uani 1 1 d . . . . .
H73 H -0.1181 0.0191 0.2342 0.048 Uiso 1 1 calc R . . . .
C74 C -0.0168(3) -0.0430(2) 0.26019(12) 0.0324(8) Uani 1 1 d . . . . .
C75 C -0.0264(4) -0.0975(2) 0.28601(12) 0.0361(8) Uani 1 1 d . . . . .
H75 H 0.0389 -0.1187 0.2910 0.043 Uiso 1 1 calc R . . . .
C76 C -0.1323(4) -0.1199(2) 0.30408(13) 0.0377(8) Uani 1 1 d . . . . .
H76 H -0.1376 -0.1560 0.3216 0.045 Uiso 1 1 calc R . . . .
C77 C 0.0986(3) -0.0124(2) 0.24300(12) 0.0314(7) Uani 1 1 d . . . . .
C78 C 0.2105(4) -0.0125(3) 0.26486(15) 0.0456(10) Uani 1 1 d . . . . .
H78 H 0.2117 -0.0344 0.2894 0.055 Uiso 1 1 calc R . . . .
C79 C 0.3179(4) 0.0193(3) 0.25019(14) 0.0449(10) Uani 1 1 d . . . . .
H79 H 0.3916 0.0188 0.2649 0.054 Uiso 1 1 calc R . . . .
C80 C 0.2138(4) 0.0504(3) 0.19259(16) 0.0495(11) Uani 1 1 d . . . . .
H80 H 0.2154 0.0709 0.1675 0.059 Uiso 1 1 calc R . . . .
C81 C 0.1036(4) 0.0194(3) 0.20632(16) 0.0483(11) Uani 1 1 d . . . . .
H81 H 0.0314 0.0199 0.1906 0.058 Uiso 1 1 calc R . . . .
C82 C 0.4373(4) 0.0861(3) 0.20030(14) 0.0404(9) Uani 1 1 d . . . . .
H82A H 0.5037 0.0800 0.2193 0.048 Uiso 1 1 calc R . . . .
H82B H 0.4469 0.1425 0.2037 0.048 Uiso 1 1 calc R . . . .
C83 C 0.4446(4) 0.0465(3) 0.15158(14) 0.0412(9) Uani 1 1 d . . . . .
H83A H 0.4155 -0.0107 0.1462 0.049 Uiso 1 1 calc R . . . .
H83B H 0.3932 0.0639 0.1318 0.049 Uiso 1 1 calc R . . . .
C84 C 0.5760(4) 0.0682(2) 0.14153(17) 0.0460(10) Uani 1 1 d . . . . .
H84A H 0.6249 0.0438 0.1580 0.055 Uiso 1 1 calc R . . . .
H84B H 0.5792 0.0480 0.1097 0.055 Uiso 1 1 calc R . . . .
C85 C 0.6151(4) 0.1926(3) 0.12254(15) 0.0413(9) Uani 1 1 d . . . . .
C86 C 0.6763(3) 0.2791(2) 0.13938(13) 0.0350(8) Uani 1 1 d . . . . .
C87 C 0.7160(4) 0.3138(3) 0.18455(14) 0.0395(9) Uani 1 1 d . . . . .
H87 H 0.7026 0.2828 0.2051 0.047 Uiso 1 1 calc R . . . .
C88 C 0.7756(4) 0.3943(3) 0.19983(15) 0.0433(9) Uani 1 1 d . . . . .
C89 C 0.7925(4) 0.4382(3) 0.16771(15) 0.0416(9) Uani 1 1 d . . . . .
H89 H 0.8315 0.4920 0.1774 0.050 Uiso 1 1 calc R . . . .
C90 C 0.7543(4) 0.4058(2) 0.12216(14) 0.0374(8) Uani 1 1 d . . . . .
C91 C 0.6946(4) 0.3247(2) 0.10833(13) 0.0360(8) Uani 1 1 d . . . . .
H91 H 0.6669 0.3012 0.0781 0.043 Uiso 1 1 calc R . . . .
C92 C 0.8176(5) 0.4324(3) 0.25009(16) 0.0582(13) Uani 1 1 d D . . . .
C93 C 0.7093(11) 0.4258(9) 0.2761(4) 0.079(4) Uani 0.619(17) 1 d . U P A 1
H93A H 0.6519 0.4499 0.2643 0.118 Uiso 0.619(17) 1 calc GR . P A 1
H93B H 0.7359 0.4524 0.3072 0.118 Uiso 0.619(17) 1 calc GR . P A 1
H93C H 0.6710 0.3708 0.2734 0.118 Uiso 0.619(17) 1 calc GR . P A 1
C94 C 0.9026(12) 0.3859(8) 0.2657(4) 0.093(4) Uani 0.619(17) 1 d D U P A 1
H94A H 0.8592 0.3310 0.2601 0.140 Uiso 0.619(17) 1 calc GR . P A 1
H94B H 0.9290 0.4072 0.2973 0.140 Uiso 0.619(17) 1 calc GR . P A 1
H94C H 0.9724 0.3905 0.2495 0.140 Uiso 0.619(17) 1 calc GR . P A 1
C95 C 0.8857(19) 0.5215(10) 0.2603(5) 0.107(6) Uani 0.619(17) 1 d . U P A 1
H95A H 0.9555 0.5277 0.2441 0.161 Uiso 0.619(17) 1 calc GR . P A 1
H95B H 0.9121 0.5417 0.2919 0.161 Uiso 0.619(17) 1 calc GR . P A 1
H95C H 0.8318 0.5505 0.2512 0.161 Uiso 0.619(17) 1 calc GR . P A 1
C96 C 0.7782(4) 0.4549(2) 0.08754(14) 0.0411(9) Uani 1 1 d . . . . .
C97 C 0.6634(5) 0.4414(4) 0.0564(2) 0.0733(17) Uani 1 1 d . . . . .
H97A H 0.6345 0.3860 0.0414 0.110 Uiso 1 1 calc GR . . . .
H97B H 0.6806 0.4717 0.0346 0.110 Uiso 1 1 calc GR . . . .
H97C H 0.6019 0.4580 0.0735 0.110 Uiso 1 1 calc GR . . . .
C98 C 0.8749(5) 0.4266(4) 0.05863(19) 0.0639(14) Uani 1 1 d . . . . .
H98A H 0.9502 0.4365 0.0775 0.096 Uiso 1 1 calc GR . . . .
H98B H 0.8884 0.4551 0.0358 0.096 Uiso 1 1 calc GR . . . .
H98C H 0.8456 0.3707 0.0447 0.096 Uiso 1 1 calc GR . . . .
C99 C 0.8308(7) 0.5443(3) 0.10975(19) 0.0764(19) Uani 1 1 d . . . . .
H99A H 0.7703 0.5648 0.1255 0.115 Uiso 1 1 calc GR . . . .
H99B H 0.8532 0.5718 0.0870 0.115 Uiso 1 1 calc GR . . . .
H99C H 0.9017 0.5518 0.1305 0.115 Uiso 1 1 calc GR . . . .
P2 P 0.53338(12) 0.17030(8) 0.80535(4) 0.0504(3) Uani 1 1 d . . . . .
F7 F 0.6279(3) 0.24820(19) 0.80020(11) 0.0667(8) Uani 1 1 d . . . . .
F8 F 0.5094(3) 0.2198(2) 0.85255(11) 0.0825(11) Uani 1 1 d . . . . .
F9 F 0.6412(3) 0.1456(2) 0.82816(14) 0.0902(12) Uani 1 1 d . . . . .
F10 F 0.4386(4) 0.0932(2) 0.81066(16) 0.1038(15) Uani 1 1 d . . . . .
F11 F 0.5556(4) 0.1229(2) 0.75722(12) 0.0880(12) Uani 1 1 d . . . . .
F12 F 0.4252(3) 0.1943(2) 0.78099(10) 0.0649(8) Uani 1 1 d . . . . .
P1 P 0.29001(13) 0.83944(8) 0.68547(4) 0.0547(3) Uani 1 1 d . . . . .
F1 F 0.3934(3) 0.9212(2) 0.69844(15) 0.0909(12) Uani 1 1 d . . . . .
F2 F 0.2440(4) 0.8630(2) 0.73289(11) 0.0939(12) Uani 1 1 d . . . . .
F3 F 0.3784(5) 0.7975(3) 0.70572(17) 0.1188(18) Uani 1 1 d . . . . .
F4 F 0.1861(3) 0.7587(2) 0.67176(13) 0.0816(10) Uani 1 1 d . . . . .
F5 F 0.3346(4) 0.8179(3) 0.63747(13) 0.0940(12) Uani 1 1 d . . . . .
F6 F 0.1995(3) 0.88344(18) 0.66616(10) 0.0635(8) Uani 1 1 d . . . . .
Cl13 Cl 0.6661(4) 0.3057(2) 0.46070(11) 0.0864(12) Uani 0.528(5) 1 d . U P B 1
Cl14 Cl 0.6752(10) 0.4075(6) 0.4009(4) 0.094(2) Uani 0.528(5) 1 d . U P B 1
Cl15 Cl 0.8890(3) 0.4235(2) 0.46109(18) 0.118(2) Uani 0.528(5) 1 d . U P B 1
C104 C 0.7583(11) 0.3569(8) 0.4278(5) 0.071(3) Uani 0.528(5) 1 d . U P B 1
H104 H 0.7842 0.3183 0.4049 0.085 Uiso 0.528(5) 1 calc R . P B 1
Cl10 Cl 0.3073(4) 0.57606(14) 0.41932(9) 0.1502(12) Uani 1 1 d . . . . .
Cl11 Cl 0.1910(2) 0.46783(13) 0.33473(9) 0.1182(8) Uani 1 1 d . . . . .
Cl12 Cl 0.4450(2) 0.50004(15) 0.35858(9) 0.1188(7) Uani 1 1 d . . . . .
C103 C 0.3021(7) 0.4909(4) 0.3796(2) 0.083(2) Uani 1 1 d . . . . .
H103 H 0.2882 0.4468 0.3940 0.100 Uiso 1 1 calc R . . . .
Cl1 Cl 0.1127(5) 0.3538(3) 0.1481(3) 0.130(2) Uani 0.746(13) 1 d D U P C 1
Cl2 Cl -0.0476(8) 0.2053(4) 0.1546(2) 0.0709(15) Uani 0.746(13) 1 d D U P C 1
Cl3 Cl -0.0321(7) 0.2297(4) 0.06988(13) 0.123(2) Uani 0.746(13) 1 d D U P C 1
C102 C -0.0242(5) 0.2828(3) 0.12815(18) 0.0839(19) Uani 1 1 d D U . . .
H102 H -0.0920 0.3080 0.1317 0.101 Uiso 0.746(13) 1 calc R . P C 1
H10A H -0.0961 0.3037 0.1262 0.101 Uiso 0.254(13) 1 calc R . P C 2
Cl16 Cl 0.59194(16) 0.47595(9) 0.75680(6) 0.0772(4) Uani 1 1 d . . . . .
Cl17 Cl 0.41761(19) 0.40884(12) 0.80994(7) 0.0983(6) Uani 1 1 d . . . . .
Cl18 Cl 0.3934(2) 0.34056(12) 0.71476(7) 0.1116(7) Uani 1 1 d . . . . .
C106 C 0.4955(6) 0.3884(4) 0.7639(2) 0.0728(16) Uani 1 1 d . . . . .
H106 H 0.5458 0.3531 0.7690 0.087 Uiso 1 1 calc R . . . .
Cl7 Cl 0.2441(11) 0.8125(7) -0.0077(5) 0.155(6) Uani 0.261(6) 1 d D U P D 1
Cl8 Cl 0.449(2) 0.8528(9) 0.0557(4) 0.177(6) Uani 0.261(6) 1 d D U P D 1
Cl9 Cl 0.3738(18) 0.9745(10) 0.0290(6) 0.083(5) Uani 0.261(6) 1 d D U P D 1
C101 C 0.3898(14) 0.8784(9) 0.0088(7) 0.072(7) Uani 0.261(6) 1 d D U P D 1
H101 H 0.4421 0.8749 -0.0154 0.086 Uiso 0.261(6) 1 calc R . P D 1
Cl19 Cl 0.0961(4) 0.4251(2) 0.60759(14) 0.1284(17) Uani 0.622(5) 1 d D U P E 1
Cl20 Cl 0.0143(4) 0.2804(3) 0.63467(17) 0.1250(18) Uani 0.622(5) 1 d D U P E 1
Cl21 Cl -0.1149(6) 0.3066(3) 0.56005(17) 0.1416(19) Uani 0.622(5) 1 d D U P E 1
C105 C -0.0285(8) 0.3527(5) 0.6121(3) 0.082(3) Uani 0.622(5) 1 d D U P E 1
H105 H -0.0797 0.3777 0.6322 0.098 Uiso 0.622(5) 1 calc R . P E 1
Cl4 Cl 0.22845(19) 0.54516(13) 0.13908(7) 0.0997(6) Uani 1 1 d . . . . .
Cl5 Cl 0.41242(17) 0.56768(12) 0.07995(7) 0.1011(6) Uani 1 1 d . . . . .
Cl6 Cl 0.1856(3) 0.60969(13) 0.06609(6) 0.1090(7) Uani 1 1 d . . . . .
C100 C 0.2985(6) 0.6049(3) 0.1059(2) 0.0720(16) Uani 1 1 d . . . . .
H100 H 0.3354 0.6584 0.1250 0.086 Uiso 1 1 calc R . . . .
C1A C 0.7898(15) 0.3924(10) 0.4095(5) 0.079(4) Uani 0.472(5) 1 d . U P B 2
H1A H 0.7900 0.3447 0.3863 0.094 Uiso 0.472(5) 1 calc R . P B 2
Cl Cl 0.7700(7) 0.3670(4) 0.4601(2) 0.132(2) Uani 0.472(5) 1 d . U P B 2
Cl1A Cl 0.9266(4) 0.4618(3) 0.4139(2) 0.124(2) Uani 0.472(5) 1 d . U P B 2
Cl1B Cl 0.6687(12) 0.4287(7) 0.3943(5) 0.100(2) Uani 0.472(5) 1 d . U P B 2
Cl3A Cl 0.0350(11) 0.2831(12) 0.0790(3) 0.093(4) Uani 0.254(13) 1 d D U P C 2
Cl0A Cl 0.0937(13) 0.3626(10) 0.1632(6) 0.127(6) Uani 0.254(13) 1 d D U P C 2
Cl2A Cl -0.0530(19) 0.2200(11) 0.1645(6) 0.062(3) Uani 0.254(13) 1 d D U P C 2
C94A C 0.822(2) 0.3708(9) 0.2769(6) 0.077(6) Uani 0.381(17) 1 d D U P A 2
H94D H 0.7449 0.3316 0.2709 0.115 Uiso 0.381(17) 1 calc GR . P A 2
H94E H 0.8383 0.3967 0.3084 0.115 Uiso 0.381(17) 1 calc GR . P A 2
H94F H 0.8856 0.3455 0.2681 0.115 Uiso 0.381(17) 1 calc GR . P A 2
C93A C 0.7205(17) 0.4742(15) 0.2684(6) 0.081(6) Uani 0.381(17) 1 d D U P A 2
H93D H 0.7000 0.5040 0.2483 0.121 Uiso 0.381(17) 1 calc GR . P A 2
H93E H 0.7522 0.5094 0.2975 0.121 Uiso 0.381(17) 1 calc GR . P A 2
H93F H 0.6487 0.4352 0.2709 0.121 Uiso 0.381(17) 1 calc GR . P A 2
C95A C 0.9415(17) 0.4915(12) 0.2555(7) 0.067(5) Uani 0.381(17) 1 d . U P A 2
H95D H 0.9974 0.4655 0.2400 0.101 Uiso 0.381(17) 1 calc GR . P A 2
H95E H 0.9720 0.5117 0.2868 0.101 Uiso 0.381(17) 1 calc GR . P A 2
H95F H 0.9332 0.5346 0.2430 0.101 Uiso 0.381(17) 1 calc GR . P A 2
Cl1C Cl -0.0170(14) 0.3218(7) 0.5690(5) 0.196(5) Uani 0.378(5) 1 d D U P E 2
Cl1D Cl 0.0028(6) 0.2042(5) 0.6147(2) 0.118(3) Uani 0.378(5) 1 d D U P E 2
Cl1E Cl 0.1184(14) 0.3488(9) 0.6639(5) 0.287(8) Uani 0.378(5) 1 d D U P E 2
C1B C -0.008(2) 0.3030(8) 0.6222(5) 0.117(8) Uani 0.378(5) 1 d D U P E 2
H1B H -0.0827 0.3081 0.6354 0.141 Uiso 0.378(5) 1 calc R . P E 2
C1C C 0.4261(6) 0.8687(4) 0.0175(3) 0.063(2) Uani 0.739(6) 1 d D U P D 2
H1C H 0.4445 0.8566 -0.0137 0.076 Uiso 0.739(6) 1 calc R . P D 2
Cl7A Cl 0.3183(4) 0.78626(18) 0.02477(14) 0.1194(14) Uani 0.739(6) 1 d D U P D
2
Cl9A Cl 0.3702(5) 0.9526(4) 0.0267(2) 0.0853(16) Uani 0.739(6) 1 d D U P D 2
Cl8A Cl 0.5606(3) 0.88506(16) 0.05273(9) 0.0886(10) Uani 0.739(6) 1 d D U P D 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C12 1.395(5) . ?
O1 C15 1.362(5) . ?
O2 C48 1.368(5) . ?
O2 C51 1.392(5) . ?
O3 C41 1.404(5) . ?
O3 C43 1.358(5) . ?
O4 C20 1.358(5) . ?
O4 C23 1.404(5) . ?
N1 C19 1.358(5) . ?
N1 C20 1.309(5) . ?
N2 C15 1.312(5) . ?
N2 C19 1.364(5) . ?
N3 C47 1.377(5) . ?
N3 C48 1.310(5) . ?
N4 C43 1.307(5) . ?
N4 C47 1.365(5) . ?
C1 C2 1.375(9) . ?
C1 C6 1.397(8) . ?
C2 C3 1.410(8) . ?
C3 C4 1.385(7) . ?
C4 C5 1.407(7) . ?
C4 C10 1.517(6) . ?
C5 C6 1.383(6) . ?
C5 C7 1.524(6) . ?
C7 C8 1.537(6) . ?
C7 C54 1.516(6) . ?
C8 C9 1.389(6) . ?
C8 C14 1.380(6) . ?
C9 C10 1.519(6) . ?
C9 C11 1.397(6) . ?
C10 C55 1.527(6) . ?
C11 C12 1.393(6) . ?
C12 C13 1.385(7) . ?
C13 C14 1.389(6) . ?
C15 C16 1.410(6) . ?
C16 C17 1.364(6) . ?
C17 C18 1.402(6) . ?
C18 C19 1.410(5) . ?
C18 C22 1.417(6) . ?
C20 C21 1.413(6) . ?
C21 C22 1.369(6) . ?
C23 C24 1.362(8) . ?
C23 C28 1.380(7) . ?
C24 C25 1.395(7) . ?
C25 C26 1.393(6) . ?
C26 C27 1.390(6) . ?
C26 C32 1.522(6) . ?
C27 C28 1.396(6) . ?
C27 C29 1.519(6) . ?
C29 C30 1.521(6) . ?
C29 C37 1.521(6) . ?
C30 C31 1.409(6) . ?
C30 C36 1.392(6) . ?
C31 C32 1.524(6) . ?
C31 C33 1.377(6) . ?
C32 C38 1.514(6) . ?
C33 C34 1.394(7) . ?
C34 C35 1.375(8) . ?
C35 C36 1.385(8) . ?
C37 C38 1.404(6) . ?
C37 C42 1.377(6) . ?
C38 C39 1.383(6) . ?
C39 C40 1.389(6) . ?
C40 C41 1.379(6) . ?
C41 C42 1.383(6) . ?
C43 C44 1.408(6) . ?
C44 C45 1.355(6) . ?
C45 C46 1.410(6) . ?
C46 C47 1.414(5) . ?
C46 C50 1.415(6) . ?
C48 C49 1.404(5) . ?
C49 C50 1.354(6) . ?
C51 C52 1.394(6) . ?
C51 C56 1.387(6) . ?
C52 C53 1.388(6) . ?
C53 C54 1.381(6) . ?
C54 C55 1.403(6) . ?
C55 C56 1.387(6) . ?
O5 C84 1.452(5) . ?
O5 C85 1.341(5) . ?
O6 C85 1.206(5) . ?
N5 C79 1.334(5) . ?
N5 C80 1.334(5) . ?
N5 C82 1.493(5) . ?
N6 C71 1.503(5) . ?
N6 C72 1.340(5) . ?
N6 C76 1.336(5) . ?
C57 C58 1.392(6) . ?
C57 C62 1.400(6) . ?
C57 C63 1.527(7) . ?
C58 C59 1.392(7) . ?
C59 C60 1.382(6) . ?
C59 C67 1.537(6) . ?
C60 C61 1.401(6) . ?
C61 C62 1.385(6) . ?
C61 C71 1.503(5) . ?
C63 C64 1.529(7) . ?
C63 C65 1.529(8) . ?
C63 C66 1.531(7) . ?
C67 C68 1.532(7) . ?
C67 C69 1.546(7) . ?
C67 C70 1.521(8) . ?
C72 C73 1.373(6) . ?
C73 C74 1.400(5) . ?
C74 C75 1.386(5) . ?
C74 C77 1.475(5) . ?
C75 C76 1.368(5) . ?
C77 C78 1.403(6) . ?
C77 C81 1.378(5) . ?
C78 C79 1.368(6) . ?
C80 C81 1.377(6) . ?
C82 C83 1.522(6) . ?
C83 C84 1.520(6) . ?
C85 C86 1.492(6) . ?
C86 C87 1.385(6) . ?
C86 C91 1.392(5) . ?
C87 C88 1.395(6) . ?
C88 C89 1.396(6) . ?
C88 C92 1.537(6) . ?
C89 C90 1.388(6) . ?
C90 C91 1.401(6) . ?
C90 C96 1.532(5) . ?
C92 C93 1.504(13) . ?
C92 C94 1.539(8) . ?
C92 C95 1.549(15) . ?
C92 C94A 1.532(9) . ?
C92 C93A 1.539(9) . ?
C92 C95A 1.519(19) . ?
C96 C97 1.507(7) . ?
C96 C98 1.558(7) . ?
C96 C99 1.542(7) . ?
P2 F7 1.593(3) . ?
P2 F8 1.594(4) . ?
P2 F9 1.579(4) . ?
P2 F10 1.586(4) . ?
P2 F11 1.596(4) . ?
P2 F12 1.597(3) . ?
P1 F1 1.594(4) . ?
P1 F2 1.581(4) . ?
P1 F3 1.570(4) . ?
P1 F4 1.584(4) . ?
P1 F5 1.585(4) . ?
P1 F6 1.601(3) . ?
Cl13 C104 1.752(17) . ?
Cl14 C104 1.751(18) . ?
Cl15 C104 1.757(12) . ?
Cl10 C103 1.707(7) . ?
Cl11 C103 1.718(7) . ?
Cl12 C103 1.768(8) . ?
Cl1 C102 1.731(7) . ?
Cl2 C102 1.744(7) . ?
Cl3 C102 1.813(6) . ?
C102 Cl3A 1.696(7) . ?
C102 Cl0A 1.790(10) . ?
C102 Cl2A 1.755(9) . ?
Cl16 C106 1.754(7) . ?
Cl17 C106 1.731(6) . ?
Cl18 C106 1.757(7) . ?
Cl7 C101 1.756(10) . ?
Cl8 C101 1.758(10) . ?
Cl9 C101 1.746(10) . ?
Cl19 C105 1.714(8) . ?
Cl20 C105 1.755(8) . ?
Cl21 C105 1.741(8) . ?
Cl4 C100 1.738(6) . ?
Cl5 C100 1.745(7) . ?
Cl6 C100 1.753(7) . ?
C1A Cl 1.738(17) . ?
C1A Cl1A 1.719(18) . ?
C1A Cl1B 1.738(18) . ?
Cl1C C1B 1.752(10) . ?
Cl1D C1B 1.766(10) . ?
Cl1E C1B 1.763(10) . ?
C1C Cl7A 1.750(7) . ?
C1C Cl9A 1.738(7) . ?
C1C Cl8A 1.743(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
C15 O1 C12 120.6(3) . . ?
C48 O2 C51 121.6(3) . . ?
C43 O3 C41 120.6(3) . . ?
C20 O4 C23 120.1(3) . . ?
C20 N1 C19 116.2(3) . . ?
C15 N2 C19 117.2(3) . . ?
C48 N3 C47 116.4(3) . . ?
C43 N4 C47 116.2(3) . . ?
C2 C1 C6 120.5(5) . . ?
C1 C2 C3 120.6(5) . . ?
C4 C3 C2 119.1(5) . . ?
C3 C4 C5 119.9(5) . . ?
C3 C4 C10 127.0(5) . . ?
C5 C4 C10 113.1(4) . . ?
C4 C5 C7 113.0(4) . . ?
C6 C5 C4 120.6(4) . . ?
C6 C5 C7 126.4(5) . . ?
C5 C6 C1 119.3(6) . . ?
C5 C7 C8 105.3(4) . . ?
C54 C7 C5 104.8(3) . . ?
C54 C7 C8 106.5(3) . . ?
C9 C8 C7 112.8(4) . . ?
C14 C8 C7 126.5(4) . . ?
C14 C8 C9 120.6(4) . . ?
C8 C9 C10 113.8(4) . . ?
C8 C9 C11 120.7(4) . . ?
C11 C9 C10 125.5(4) . . ?
C4 C10 C9 105.7(3) . . ?
C4 C10 C55 104.8(3) . . ?
C9 C10 C55 105.9(3) . . ?
C12 C11 C9 118.0(4) . . ?
C11 C12 O1 115.3(4) . . ?
C13 C12 O1 123.0(4) . . ?
C13 C12 C11 121.2(4) . . ?
C12 C13 C14 120.2(4) . . ?
C8 C14 C13 119.3(4) . . ?
O1 C15 C16 115.1(4) . . ?
N2 C15 O1 119.6(4) . . ?
N2 C15 C16 125.3(4) . . ?
C17 C16 C15 117.4(4) . . ?
C16 C17 C18 119.8(4) . . ?
C17 C18 C19 118.5(4) . . ?
C17 C18 C22 124.2(3) . . ?
C19 C18 C22 117.2(4) . . ?
N1 C19 N2 114.6(3) . . ?
N1 C19 C18 123.6(3) . . ?
N2 C19 C18 121.8(3) . . ?
O4 C20 C21 113.3(4) . . ?
N1 C20 O4 120.5(3) . . ?
N1 C20 C21 126.2(4) . . ?
C22 C21 C20 117.0(4) . . ?
C21 C22 C18 119.8(4) . . ?
C24 C23 O4 121.0(5) . . ?
C24 C23 C28 122.1(4) . . ?
C28 C23 O4 116.3(5) . . ?
C23 C24 C25 119.9(4) . . ?
C26 C25 C24 119.4(5) . . ?
C25 C26 C32 127.5(4) . . ?
C27 C26 C25 119.4(4) . . ?
C27 C26 C32 112.7(4) . . ?
C26 C27 C28 120.9(4) . . ?
C26 C27 C29 113.8(4) . . ?
C28 C27 C29 125.0(4) . . ?
C23 C28 C27 118.1(5) . . ?
C27 C29 C30 103.4(3) . . ?
C27 C29 C37 108.4(4) . . ?
C37 C29 C30 104.8(3) . . ?
C31 C30 C29 112.7(4) . . ?
C36 C30 C29 126.8(4) . . ?
C36 C30 C31 120.5(4) . . ?
C30 C31 C32 113.1(4) . . ?
C33 C31 C30 119.9(4) . . ?
C33 C31 C32 127.1(4) . . ?
C26 C32 C31 105.4(3) . . ?
C38 C32 C26 107.9(3) . . ?
C38 C32 C31 103.9(3) . . ?
C31 C33 C34 118.9(5) . . ?
C35 C34 C33 121.5(5) . . ?
C34 C35 C36 120.3(5) . . ?
C35 C36 C30 118.9(5) . . ?
C38 C37 C29 113.1(4) . . ?
C42 C37 C29 125.7(4) . . ?
C42 C37 C38 120.7(4) . . ?
C37 C38 C32 113.0(3) . . ?
C39 C38 C32 126.9(4) . . ?
C39 C38 C37 119.7(4) . . ?
C38 C39 C40 119.7(4) . . ?
C41 C40 C39 119.4(4) . . ?
C40 C41 O3 119.8(4) . . ?
C40 C41 C42 122.0(4) . . ?
C42 C41 O3 117.1(4) . . ?
C37 C42 C41 118.3(4) . . ?
O3 C43 C44 112.7(4) . . ?
N4 C43 O3 121.2(4) . . ?
N4 C43 C44 126.1(4) . . ?
C45 C44 C43 117.7(4) . . ?
C44 C45 C46 119.5(4) . . ?
C45 C46 C47 118.0(4) . . ?
C45 C46 C50 124.2(4) . . ?
C47 C46 C50 117.8(4) . . ?
N3 C47 C46 122.0(3) . . ?
N4 C47 N3 115.4(3) . . ?
N4 C47 C46 122.5(4) . . ?
O2 C48 C49 113.9(3) . . ?
N3 C48 O2 119.9(3) . . ?
N3 C48 C49 126.2(4) . . ?
C50 C49 C48 117.4(4) . . ?
C49 C50 C46 120.1(4) . . ?
O2 C51 C52 122.1(4) . . ?
C56 C51 O2 115.7(4) . . ?
C56 C51 C52 121.8(4) . . ?
C53 C52 C51 118.8(4) . . ?
C54 C53 C52 120.6(4) . . ?
C53 C54 C7 127.4(4) . . ?
C53 C54 C55 119.5(4) . . ?
C55 C54 C7 113.0(4) . . ?
C54 C55 C10 113.2(4) . . ?
C56 C55 C10 125.9(4) . . ?
C56 C55 C54 120.8(4) . . ?
C55 C56 C51 118.3(4) . . ?
C85 O5 C84 117.0(4) . . ?
C79 N5 C80 120.7(4) . . ?
C79 N5 C82 119.5(3) . . ?
C80 N5 C82 119.8(3) . . ?
C72 N6 C71 119.7(3) . . ?
C76 N6 C71 120.0(3) . . ?
C76 N6 C72 120.3(3) . . ?
C58 C57 C62 117.1(4) . . ?
C58 C57 C63 122.2(4) . . ?
C62 C57 C63 120.7(4) . . ?
C59 C58 C57 123.6(4) . . ?
C58 C59 C67 119.3(4) . . ?
C60 C59 C58 117.7(4) . . ?
C60 C59 C67 122.9(4) . . ?
C59 C60 C61 120.7(4) . . ?
C60 C61 C71 120.4(4) . . ?
C62 C61 C60 120.0(4) . . ?
C62 C61 C71 119.6(4) . . ?
C61 C62 C57 120.9(4) . . ?
C57 C63 C64 111.0(4) . . ?
C57 C63 C65 107.5(4) . . ?
C57 C63 C66 112.0(5) . . ?
C64 C63 C65 109.1(5) . . ?
C64 C63 C66 107.8(4) . . ?
C65 C63 C66 109.3(5) . . ?
C59 C67 C69 108.0(4) . . ?
C68 C67 C59 110.0(4) . . ?
C68 C67 C69 108.4(4) . . ?
C70 C67 C59 112.0(4) . . ?
C70 C67 C68 109.7(5) . . ?
C70 C67 C69 108.8(4) . . ?
C61 C71 N6 111.2(3) . . ?
N6 C72 C73 120.2(4) . . ?
C72 C73 C74 120.6(4) . . ?
C73 C74 C77 121.2(3) . . ?
C75 C74 C73 117.3(4) . . ?
C75 C74 C77 121.5(3) . . ?
C76 C75 C74 119.6(4) . . ?
N6 C76 C75 121.9(3) . . ?
C78 C77 C74 120.3(3) . . ?
C81 C77 C74 123.0(4) . . ?
C81 C77 C78 116.7(4) . . ?
C79 C78 C77 120.2(4) . . ?
N5 C79 C78 120.9(4) . . ?
N5 C80 C81 120.3(4) . . ?
C80 C81 C77 121.0(4) . . ?
N5 C82 C83 111.6(3) . . ?
C84 C83 C82 109.7(4) . . ?
O5 C84 C83 110.6(3) . . ?
O5 C85 C86 111.3(4) . . ?
O6 C85 O5 123.3(4) . . ?
O6 C85 C86 125.4(4) . . ?
C87 C86 C85 121.6(3) . . ?
C87 C86 C91 120.1(4) . . ?
C91 C86 C85 118.3(4) . . ?
C86 C87 C88 121.2(4) . . ?
C87 C88 C89 117.1(4) . . ?
C87 C88 C92 120.7(4) . . ?
C89 C88 C92 122.2(4) . . ?
C90 C89 C88 123.7(4) . . ?
C89 C90 C91 117.3(3) . . ?
C89 C90 C96 122.4(4) . . ?
C91 C90 C96 120.3(4) . . ?
C86 C91 C90 120.7(4) . . ?
C88 C92 C94 107.1(6) . . ?
C88 C92 C95 113.1(6) . . ?
C88 C92 C93A 106.8(8) . . ?
C93 C92 C88 110.1(6) . . ?
C93 C92 C94 109.2(8) . . ?
C93 C92 C95 107.5(10) . . ?
C94 C92 C95 109.8(10) . . ?
C94A C92 C88 112.6(8) . . ?
C94A C92 C93A 106.2(13) . . ?
C95A C92 C88 109.0(8) . . ?
C95A C92 C94A 111.1(11) . . ?
C95A C92 C93A 111.1(12) . . ?
C90 C96 C98 108.2(4) . . ?
C90 C96 C99 112.3(4) . . ?
C97 C96 C90 110.6(4) . . ?
C97 C96 C98 107.8(4) . . ?
C97 C96 C99 110.4(5) . . ?
C99 C96 C98 107.3(4) . . ?
F7 P2 F8 89.01(19) . . ?
F7 P2 F11 90.0(2) . . ?
F7 P2 F12 90.09(19) . . ?
F8 P2 F11 177.9(2) . . ?
F8 P2 F12 89.7(2) . . ?
F9 P2 F7 89.7(2) . . ?
F9 P2 F8 91.8(2) . . ?
F9 P2 F10 90.6(2) . . ?
F9 P2 F11 90.0(2) . . ?
F9 P2 F12 178.5(2) . . ?
F10 P2 F7 179.5(3) . . ?
F10 P2 F8 90.6(2) . . ?
F10 P2 F11 90.4(3) . . ?
F10 P2 F12 89.6(2) . . ?
F11 P2 F12 88.47(18) . . ?
F1 P1 F6 88.98(19) . . ?
F2 P1 F1 89.4(3) . . ?
F2 P1 F4 91.2(2) . . ?
F2 P1 F5 178.2(2) . . ?
F2 P1 F6 88.6(2) . . ?
F3 P1 F1 90.6(3) . . ?
F3 P1 F2 89.9(3) . . ?
F3 P1 F4 90.4(3) . . ?
F3 P1 F5 91.7(3) . . ?
F3 P1 F6 178.5(2) . . ?
F4 P1 F1 178.9(2) . . ?
F4 P1 F5 89.4(2) . . ?
F4 P1 F6 90.03(19) . . ?
F5 P1 F1 90.0(2) . . ?
F5 P1 F6 89.8(2) . . ?
Cl13 C104 Cl15 110.4(9) . . ?
Cl14 C104 Cl13 110.1(7) . . ?
Cl14 C104 Cl15 110.5(9) . . ?
Cl10 C103 Cl11 114.8(4) . . ?
Cl10 C103 Cl12 108.8(4) . . ?
Cl11 C103 Cl12 107.9(4) . . ?
Cl1 C102 Cl2 113.3(5) . . ?
Cl1 C102 Cl3 113.2(4) . . ?
Cl2 C102 Cl3 101.6(4) . . ?
Cl3A C102 Cl0A 97.2(8) . . ?
Cl3A C102 Cl2A 138.1(10) . . ?
Cl2A C102 Cl0A 99.6(10) . . ?
Cl16 C106 Cl18 109.7(4) . . ?
Cl17 C106 Cl16 110.7(3) . . ?
Cl17 C106 Cl18 111.0(4) . . ?
Cl7 C101 Cl8 104.7(13) . . ?
Cl9 C101 Cl7 108.9(12) . . ?
Cl9 C101 Cl8 105.6(14) . . ?
Cl19 C105 Cl20 111.7(5) . . ?
Cl19 C105 Cl21 111.1(5) . . ?
Cl21 C105 Cl20 108.9(5) . . ?
Cl4 C100 Cl5 111.0(4) . . ?
Cl4 C100 Cl6 108.1(4) . . ?
Cl5 C100 Cl6 111.1(3) . . ?
Cl1A C1A Cl 110.5(9) . . ?
Cl1A C1A Cl1B 110.7(10) . . ?
Cl1B C1A Cl 109.2(10) . . ?
Cl1C C1B Cl1D 107.5(9) . . ?
Cl1C C1B Cl1E 123.8(16) . . ?
Cl1E C1B Cl1D 97.7(9) . . ?
Cl9A C1C Cl7A 111.5(5) . . ?
Cl9A C1C Cl8A 111.3(4) . . ?
Cl8A C1C Cl7A 109.5(4) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C12 C13 C14 -173.0(4) . . . . ?
O1 C15 C16 C17 179.7(4) . . . . ?
O2 C48 C49 C50 -179.9(4) . . . . ?
O2 C51 C52 C53 174.7(4) . . . . ?
O2 C51 C56 C55 -172.6(3) . . . . ?
O3 C41 C42 C37 166.9(4) . . . . ?
O3 C43 C44 C45 179.5(4) . . . . ?
O4 C20 C21 C22 179.6(4) . . . . ?
O4 C23 C24 C25 167.9(4) . . . . ?
O4 C23 C28 C27 -166.8(4) . . . . ?
N1 C20 C21 C22 -0.4(8) . . . . ?
N2 C15 C16 C17 1.3(7) . . . . ?
N3 C48 C49 C50 -0.5(6) . . . . ?
N4 C43 C44 C45 -0.4(7) . . . . ?
C1 C2 C3 C4 0.7(7) . . . . ?
C2 C1 C6 C5 0.2(8) . . . . ?
C2 C3 C4 C5 -0.7(7) . . . . ?
C2 C3 C4 C10 -179.9(4) . . . . ?
C3 C4 C5 C6 0.5(6) . . . . ?
C3 C4 C5 C7 -178.8(4) . . . . ?
C3 C4 C10 C9 -125.4(5) . . . . ?
C3 C4 C10 C55 122.9(5) . . . . ?
C4 C5 C6 C1 -0.2(7) . . . . ?
C4 C5 C7 C8 -55.9(4) . . . . ?
C4 C5 C7 C54 56.3(4) . . . . ?
C4 C10 C55 C54 55.7(4) . . . . ?
C4 C10 C55 C56 -123.4(4) . . . . ?
C5 C4 C10 C9 55.4(4) . . . . ?
C5 C4 C10 C55 -56.4(4) . . . . ?
C5 C7 C8 C9 55.7(4) . . . . ?
C5 C7 C8 C14 -122.3(5) . . . . ?
C5 C7 C54 C53 120.6(5) . . . . ?
C5 C7 C54 C55 -57.0(4) . . . . ?
C6 C1 C2 C3 -0.5(8) . . . . ?
C6 C5 C7 C8 124.9(5) . . . . ?
C6 C5 C7 C54 -122.9(5) . . . . ?
C7 C5 C6 C1 178.9(4) . . . . ?
C7 C8 C9 C10 0.1(5) . . . . ?
C7 C8 C9 C11 -178.7(4) . . . . ?
C7 C8 C14 C13 177.0(4) . . . . ?
C7 C54 C55 C10 1.1(5) . . . . ?
C7 C54 C55 C56 -179.8(4) . . . . ?
C8 C7 C54 C53 -128.1(4) . . . . ?
C8 C7 C54 C55 54.3(4) . . . . ?
C8 C9 C10 C4 -55.9(5) . . . . ?
C8 C9 C10 C55 55.1(5) . . . . ?
C8 C9 C11 C12 1.2(6) . . . . ?
C9 C8 C14 C13 -0.8(7) . . . . ?
C9 C10 C55 C54 -55.9(5) . . . . ?
C9 C10 C55 C56 125.0(4) . . . . ?
C9 C11 C12 O1 172.2(4) . . . . ?
C9 C11 C12 C13 -0.5(7) . . . . ?
C10 C4 C5 C6 179.8(4) . . . . ?
C10 C4 C5 C7 0.5(5) . . . . ?
C10 C9 C11 C12 -177.4(4) . . . . ?
C10 C55 C56 C51 175.9(4) . . . . ?
C11 C9 C10 C4 122.9(4) . . . . ?
C11 C9 C10 C55 -126.2(4) . . . . ?
C11 C12 C13 C14 -0.9(7) . . . . ?
C12 O1 C15 N2 -24.0(6) . . . . ?
C12 O1 C15 C16 157.5(4) . . . . ?
C12 C13 C14 C8 1.5(7) . . . . ?
C14 C8 C9 C10 178.2(4) . . . . ?
C14 C8 C9 C11 -0.6(6) . . . . ?
C15 O1 C12 C11 143.5(4) . . . . ?
C15 O1 C12 C13 -44.0(7) . . . . ?
C15 N2 C19 N1 -177.7(4) . . . . ?
C15 N2 C19 C18 1.8(6) . . . . ?
C15 C16 C17 C18 0.5(6) . . . . ?
C16 C17 C18 C19 -1.0(6) . . . . ?
C16 C17 C18 C22 -179.7(4) . . . . ?
C17 C18 C19 N1 179.3(4) . . . . ?
C17 C18 C19 N2 -0.2(6) . . . . ?
C17 C18 C22 C21 -178.3(4) . . . . ?
C19 N1 C20 O4 -178.6(4) . . . . ?
C19 N1 C20 C21 1.5(7) . . . . ?
C19 N2 C15 O1 179.2(4) . . . . ?
C19 N2 C15 C16 -2.5(6) . . . . ?
C19 C18 C22 C21 3.0(6) . . . . ?
C20 O4 C23 C24 77.4(6) . . . . ?
C20 O4 C23 C28 -111.4(5) . . . . ?
C20 N1 C19 N2 179.2(4) . . . . ?
C20 N1 C19 C18 -0.2(6) . . . . ?
C20 C21 C22 C18 -1.9(7) . . . . ?
C22 C18 C19 N1 -1.9(6) . . . . ?
C22 C18 C19 N2 178.7(4) . . . . ?
C23 O4 C20 N1 10.4(7) . . . . ?
C23 O4 C20 C21 -169.7(5) . . . . ?
C23 C24 C25 C26 -1.3(7) . . . . ?
C24 C23 C28 C27 4.3(7) . . . . ?
C24 C25 C26 C27 3.7(6) . . . . ?
C24 C25 C26 C32 -168.6(4) . . . . ?
C25 C26 C27 C28 -2.2(7) . . . . ?
C25 C26 C27 C29 -176.7(4) . . . . ?
C25 C26 C32 C31 118.6(5) . . . . ?
C25 C26 C32 C38 -130.9(4) . . . . ?
C26 C27 C28 C23 -1.8(7) . . . . ?
C26 C27 C29 C30 59.5(5) . . . . ?
C26 C27 C29 C37 -51.3(5) . . . . ?
C26 C32 C38 C37 -53.8(4) . . . . ?
C26 C32 C38 C39 133.7(4) . . . . ?
C27 C26 C32 C31 -54.2(5) . . . . ?
C27 C26 C32 C38 56.4(5) . . . . ?
C27 C29 C30 C31 -57.6(4) . . . . ?
C27 C29 C30 C36 123.0(4) . . . . ?
C27 C29 C37 C38 53.7(5) . . . . ?
C27 C29 C37 C42 -133.8(4) . . . . ?
C28 C23 C24 C25 -2.8(7) . . . . ?
C28 C27 C29 C30 -114.8(5) . . . . ?
C28 C27 C29 C37 134.4(4) . . . . ?
C29 C27 C28 C23 172.1(4) . . . . ?
C29 C30 C31 C32 1.2(5) . . . . ?
C29 C30 C31 C33 -177.2(4) . . . . ?
C29 C30 C36 C35 177.4(4) . . . . ?
C29 C37 C38 C32 -1.0(5) . . . . ?
C29 C37 C38 C39 172.2(4) . . . . ?
C29 C37 C42 C41 -169.8(4) . . . . ?
C30 C29 C37 C38 -56.2(5) . . . . ?
C30 C29 C37 C42 116.3(5) . . . . ?
C30 C31 C32 C26 55.4(4) . . . . ?
C30 C31 C32 C38 -58.0(4) . . . . ?
C30 C31 C33 C34 -0.6(6) . . . . ?
C31 C30 C36 C35 -1.9(6) . . . . ?
C31 C32 C38 C37 57.8(4) . . . . ?
C31 C32 C38 C39 -114.7(4) . . . . ?
C31 C33 C34 C35 -1.2(6) . . . . ?
C32 C26 C27 C28 171.2(4) . . . . ?
C32 C26 C27 C29 -3.3(5) . . . . ?
C32 C31 C33 C34 -178.7(4) . . . . ?
C32 C38 C39 C40 170.2(4) . . . . ?
C33 C31 C32 C26 -126.4(4) . . . . ?
C33 C31 C32 C38 120.2(4) . . . . ?
C33 C34 C35 C36 1.4(7) . . . . ?
C34 C35 C36 C30 0.2(7) . . . . ?
C36 C30 C31 C32 -179.5(4) . . . . ?
C36 C30 C31 C33 2.2(6) . . . . ?
C37 C29 C30 C31 55.8(4) . . . . ?
C37 C29 C30 C36 -123.5(4) . . . . ?
C37 C38 C39 C40 -1.9(6) . . . . ?
C38 C37 C42 C41 2.2(6) . . . . ?
C38 C39 C40 C41 3.2(6) . . . . ?
C39 C40 C41 O3 -169.3(4) . . . . ?
C39 C40 C41 C42 -1.7(7) . . . . ?
C40 C41 C42 C37 -1.0(7) . . . . ?
C41 O3 C43 N4 0.0(6) . . . . ?
C41 O3 C43 C44 -179.9(4) . . . . ?
C42 C37 C38 C32 -173.9(4) . . . . ?
C42 C37 C38 C39 -0.8(6) . . . . ?
C43 O3 C41 C40 -81.8(5) . . . . ?
C43 O3 C41 C42 110.1(5) . . . . ?
C43 N4 C47 N3 179.5(3) . . . . ?
C43 N4 C47 C46 -1.5(5) . . . . ?
C43 C44 C45 C46 0.0(6) . . . . ?
C44 C45 C46 C47 -0.3(6) . . . . ?
C44 C45 C46 C50 -180.0(4) . . . . ?
C45 C46 C47 N3 -179.9(4) . . . . ?
C45 C46 C47 N4 1.1(6) . . . . ?
C45 C46 C50 C49 179.6(4) . . . . ?
C47 N3 C48 O2 179.6(3) . . . . ?
C47 N3 C48 C49 0.3(6) . . . . ?
C47 N4 C43 O3 -178.8(4) . . . . ?
C47 N4 C43 C44 1.2(6) . . . . ?
C47 C46 C50 C49 0.0(6) . . . . ?
C48 O2 C51 C52 57.8(5) . . . . ?
C48 O2 C51 C56 -128.3(4) . . . . ?
C48 N3 C47 N4 179.1(3) . . . . ?
C48 N3 C47 C46 0.1(5) . . . . ?
C48 C49 C50 C46 0.4(6) . . . . ?
C50 C46 C47 N3 -0.2(6) . . . . ?
C50 C46 C47 N4 -179.2(4) . . . . ?
C51 O2 C48 N3 5.4(6) . . . . ?
C51 O2 C48 C49 -175.2(4) . . . . ?
C51 C52 C53 C54 -1.9(6) . . . . ?
C52 C51 C56 C55 1.3(6) . . . . ?
C52 C53 C54 C7 -177.3(4) . . . . ?
C52 C53 C54 C55 0.2(6) . . . . ?
C53 C54 C55 C10 -176.8(4) . . . . ?
C53 C54 C55 C56 2.4(6) . . . . ?
C54 C7 C8 C9 -55.3(5) . . . . ?
C54 C7 C8 C14 126.7(5) . . . . ?
C54 C55 C56 C51 -3.1(6) . . . . ?
C56 C51 C52 C53 1.2(6) . . . . ?
O5 C85 C86 C87 -11.8(5) . . . . ?
O5 C85 C86 C91 167.3(3) . . . . ?
O6 C85 C86 C87 168.2(4) . . . . ?
O6 C85 C86 C91 -12.6(6) . . . . ?
N5 C80 C81 C77 -0.9(8) . . . . ?
N5 C82 C83 C84 -165.6(3) . . . . ?
N6 C72 C73 C74 -0.5(6) . . . . ?
C57 C58 C59 C60 1.2(7) . . . . ?
C57 C58 C59 C67 -176.8(4) . . . . ?
C58 C57 C62 C61 -1.5(6) . . . . ?
C58 C57 C63 C64 138.5(5) . . . . ?
C58 C57 C63 C65 -102.2(6) . . . . ?
C58 C57 C63 C66 17.9(7) . . . . ?
C58 C59 C60 C61 -2.3(6) . . . . ?
C58 C59 C67 C68 -54.3(6) . . . . ?
C58 C59 C67 C69 63.8(5) . . . . ?
C58 C59 C67 C70 -176.5(4) . . . . ?
C59 C60 C61 C62 1.6(6) . . . . ?
C59 C60 C61 C71 -176.2(4) . . . . ?
C60 C59 C67 C68 127.8(5) . . . . ?
C60 C59 C67 C69 -114.1(5) . . . . ?
C60 C59 C67 C70 5.7(7) . . . . ?
C60 C61 C62 C57 0.4(6) . . . . ?
C60 C61 C71 N6 -108.1(4) . . . . ?
C62 C57 C58 C59 0.8(7) . . . . ?
C62 C57 C63 C64 -44.3(6) . . . . ?
C62 C57 C63 C65 75.0(6) . . . . ?
C62 C57 C63 C66 -164.9(5) . . . . ?
C62 C61 C71 N6 74.0(5) . . . . ?
C63 C57 C58 C59 178.1(4) . . . . ?
C63 C57 C62 C61 -178.9(4) . . . . ?
C67 C59 C60 C61 175.5(4) . . . . ?
C71 N6 C72 C73 177.2(4) . . . . ?
C71 N6 C76 C75 -177.2(4) . . . . ?
C71 C61 C62 C57 178.2(4) . . . . ?
C72 N6 C71 C61 -125.0(4) . . . . ?
C72 N6 C76 C75 1.4(6) . . . . ?
C72 C73 C74 C75 2.5(6) . . . . ?
C72 C73 C74 C77 -175.2(4) . . . . ?
C73 C74 C75 C76 -2.6(6) . . . . ?
C73 C74 C77 C78 153.5(4) . . . . ?
C73 C74 C77 C81 -24.6(6) . . . . ?
C74 C75 C76 N6 0.7(6) . . . . ?
C74 C77 C78 C79 -176.9(4) . . . . ?
C74 C77 C81 C80 177.2(4) . . . . ?
C75 C74 C77 C78 -24.2(6) . . . . ?
C75 C74 C77 C81 157.7(4) . . . . ?
C76 N6 C71 C61 53.7(5) . . . . ?
C76 N6 C72 C73 -1.5(6) . . . . ?
C77 C74 C75 C76 175.1(4) . . . . ?
C77 C78 C79 N5 0.2(7) . . . . ?
C78 C77 C81 C80 -1.0(7) . . . . ?
C79 N5 C80 C81 2.5(7) . . . . ?
C79 N5 C82 C83 121.9(4) . . . . ?
C80 N5 C79 C78 -2.2(7) . . . . ?
C80 N5 C82 C83 -56.6(5) . . . . ?
C81 C77 C78 C79 1.3(7) . . . . ?
C82 N5 C79 C78 179.4(4) . . . . ?
C82 N5 C80 C81 -179.0(4) . . . . ?
C82 C83 C84 O5 -52.8(5) . . . . ?
C84 O5 C85 O6 3.1(6) . . . . ?
C84 O5 C85 C86 -176.9(3) . . . . ?
C85 O5 C84 C83 -91.7(4) . . . . ?
C85 C86 C87 C88 178.5(4) . . . . ?
C85 C86 C91 C90 -178.4(4) . . . . ?
C86 C87 C88 C89 0.5(6) . . . . ?
C86 C87 C88 C92 179.2(4) . . . . ?
C87 C86 C91 C90 0.7(6) . . . . ?
C87 C88 C89 C90 -0.6(7) . . . . ?
C87 C88 C92 C93 -61.5(9) . . . . ?
C87 C88 C92 C94 57.1(8) . . . . ?
C87 C88 C92 C95 178.1(11) . . . . ?
C87 C88 C92 C94A 17.2(13) . . . . ?
C87 C88 C92 C93A -99.1(12) . . . . ?
C87 C88 C92 C95A 140.9(10) . . . . ?
C88 C89 C90 C91 0.7(6) . . . . ?
C88 C89 C90 C96 -177.7(4) . . . . ?
C89 C88 C92 C93 117.0(8) . . . . ?
C89 C88 C92 C94 -124.4(8) . . . . ?
C89 C88 C92 C95 -3.3(12) . . . . ?
C89 C88 C92 C94A -164.3(12) . . . . ?
C89 C88 C92 C93A 79.5(13) . . . . ?
C89 C88 C92 C95A -40.6(11) . . . . ?
C89 C90 C91 C86 -0.7(6) . . . . ?
C89 C90 C96 C97 -132.2(5) . . . . ?
C89 C90 C96 C98 109.9(5) . . . . ?
C89 C90 C96 C99 -8.4(6) . . . . ?
C91 C86 C87 C88 -0.6(6) . . . . ?
C91 C90 C96 C97 49.4(6) . . . . ?
C91 C90 C96 C98 -68.5(5) . . . . ?
C91 C90 C96 C99 173.2(4) . . . . ?
C92 C88 C89 C90 -179.1(4) . . . . ?
C96 C90 C91 C86 177.7(4) . . . . ?

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_a_sq
_database_code_depnum_ccdc_archive 'CCDC 1419743'
_audit_update_record             
;
2015-08-20 deposited with the CCDC.
2015-10-05 downloaded from the CCDC.
;
_audit_creation_date             2015-05-12
_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         'C56 H32 N4 O4, C43 H56 N O3, F6 P'
_chemical_formula_sum            'C99 H88 F6 N5 O7 P'
_chemical_formula_weight         1604.71
_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      tetragonal
_space_group_IT_number           88
_space_group_name_H-M_alt        'I 41/a'
_space_group_name_Hall           '-I 4ad'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-y+3/4, x+1/4, z+1/4'
'y+3/4, -x+3/4, z+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-y+5/4, x+3/4, z+3/4'
'y+5/4, -x+5/4, z+5/4'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'y-3/4, -x-1/4, -z-1/4'
'-y-3/4, x-3/4, -z-3/4'
'-x+1/2, -y+1/2, -z+1/2'
'x, y+1/2, -z'
'y-1/4, -x+1/4, -z+1/4'
'-y-1/4, x-1/4, -z-1/4'

_cell_length_a                   33.379(5)
_cell_length_b                   33.379(5)
_cell_length_c                   40.257(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     44854(16)
_cell_formula_units_Z            16
_cell_measurement_reflns_used    71179
_cell_measurement_temperature    173.1500
_cell_measurement_theta_max      31.3162
_cell_measurement_theta_min      0.7922
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.080
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.3404
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrystalClear (Rigaku Inc., 2007)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    0.951
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             13472
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.21
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0715
_diffrn_reflns_av_unetI/netI     0.0474
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_l_max       48
_diffrn_reflns_limit_l_min       -48
_diffrn_reflns_number            136082
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.198
_diffrn_reflns_theta_min         0.792
_diffrn_ambient_temperature      173.1500
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 1.000
_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: 45.2618
	          2theta: -20.0938
scan:
	Number of images: 268
	           Slice: -80.0000 - 54.0000
	     Image width: 0.5000
	        Exp time: 10.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 45.0000
	             Phi: 270.0000
	             XTD: 45.2618
	          2theta: -20.0938
;
_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             91378
_diffrn_orient_matrix_type       d*Trek
_diffrn_orient_matrix_UB_11      0.0134
_diffrn_orient_matrix_UB_12      -0.0345
_diffrn_orient_matrix_UB_13      -0.0121
_diffrn_orient_matrix_UB_21      -0.0249
_diffrn_orient_matrix_UB_22      -0.0296
_diffrn_orient_matrix_UB_23      -0.0173
_diffrn_orient_matrix_UB_31      -0.0029
_diffrn_orient_matrix_UB_32      -0.0055
_diffrn_orient_matrix_UB_33      -0.0384
_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                17498
_reflns_number_total             20189
_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         1.291
_refine_diff_density_min         -0.573
_refine_diff_density_rms         0.109
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.940
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1057
_refine_ls_number_reflns         20189
_refine_ls_number_restraints     144
_refine_ls_R_factor_all          0.1898
_refine_ls_R_factor_gt           0.1781
_refine_ls_restrained_S_all      2.025
_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)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4830
_refine_ls_wR_factor_ref         0.4905
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C99-C96 = C97-C96 = C98-C96 = C95-C92 = C93-C92 = C94-C92
 1.54 with sigma of 0.01
 C98-C90
 2.5 with sigma of 0.02
 C99-C96
 2.5 with sigma of 0.02
 C99-C98
 2.5 with sigma of 0.02
 C90-C97
 2.5 with sigma of 0.02
 C98-C97
 2.5 with sigma of 0.02
 C99-C97
 2.5 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
O6 \\sim O7 \\sim C85 \\sim C86 \\sim C87 \\sim C91 \\sim C92 \\sim C99: within
1.7A with sigma of 0.02 and sigma for terminal atoms of 0.04
Uanis(O7) \\sim Ueq, Uanis(C86) \\sim Ueq, Uanis(C91) \\sim Ueq, Uanis(C90)
\\sim Ueq, Uanis(C89) \\sim Ueq, Uanis(C88) \\sim Ueq, Uanis(C87) \\sim Ueq,
Uanis(C85) \\sim Ueq, Uanis(C96) \\sim Ueq, Uanis(C92) \\sim Ueq, Uanis(C95)
\\sim Ueq, Uanis(C93) \\sim Ueq, Uanis(C99) \\sim Ueq, Uanis(C98) \\sim Ueq,
Uanis(C94) \\sim Ueq, Uanis(O6) \\sim Ueq, Uanis(C97) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
4.a Riding coordinates:
 C93(H93A,H93B,H93C), C94(H94A,H94B,H94C), C95(H95A,H95B,H95C), C97(H97A,H97B,
 H97C), C98(H98A,H98B,H98C), C99(H99A,H99B,H99C)
4.b Ternary CH refined with riding coordinates:
 C15(H15), C16(H16), C43(H43), C46(H46)
4.c Secondary CH2 refined with riding coordinates:
 C71(H71A,H71B), C83(H83A,H83B), C84(H84A,H84B)
4.d Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C6(H6), C10(H10), C11(H11), C14(H14), C19(H19),
 C21(H21), C22(H22), C24(H24), C25(H25), C26(H26), C27(H27), C30(H30), C31(H31),
  C33(H33), C34(H34), C38(H38), C41(H41), C42(H42), C47(H47), C48(H48),
 C50(H50), C53(H53), C54(H54), C55(H55), C56(H56), C66(H66), C68(H68), C70(H70),
  C72(H72), C73(H73), C75(H75), C76(H76), C78(H78), C79(H79), C81(H81),
 C82(H82), C91(H91), C89(H89), C87(H87)
4.e Fitted hexagon refined as free rotating group:
 C86(C91,C90,C89,C88,C87)
4.f Idealised Me refined as rotating group:
 C57(H57A,H57B,H57C), C58(H58A,H58B,H58C), C59(H59A,H59B,H59C), C61(H61A,H61B,
 H61C), C62(H62A,H62B,H62C), C63(H63A,H63B,H63C)
;
_atom_sites_solution_hydrogens   mixed
_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 0.62148(12) 0.49568(14) 0.46783(8) 0.0778(12) Uani 1 1 d . . . . .
O2 O 0.48978(10) 0.58556(12) 0.57840(9) 0.0674(10) Uani 1 1 d . . . . .
O3 O 0.73148(11) 0.67253(11) 0.61421(9) 0.0683(10) Uani 1 1 d . . . . .
O4 O 0.86186(11) 0.52865(14) 0.55250(12) 0.0884(13) Uani 1 1 d . . . . .
N1 N 0.57776(13) 0.52534(13) 0.50541(10) 0.0587(10) Uani 1 1 d . . . . .
N2 N 0.53387(11) 0.55597(12) 0.54211(9) 0.0523(9) Uani 1 1 d . . . . .
N3 N 0.81741(13) 0.57656(14) 0.57116(12) 0.0674(12) Uani 1 1 d . . . . .
N4 N 0.77404(13) 0.62472(14) 0.59148(10) 0.0622(11) Uani 1 1 d . . . . .
C1 C 0.58484(17) 0.51131(16) 0.47572(12) 0.0626(13) Uani 1 1 d . . . . .
C2 C 0.55848(18) 0.51497(17) 0.44813(12) 0.0675(15) Uani 1 1 d . . . . .
H2 H 0.5658 0.5049 0.4274 0.081 Uiso 1 1 calc R . . . .
C3 C 0.52347(18) 0.53283(17) 0.45233(12) 0.0663(14) Uani 1 1 d . . . . .
H3 H 0.5060 0.5359 0.4345 0.080 Uiso 1 1 calc R . . . .
C4 C 0.51250(15) 0.54757(15) 0.48482(12) 0.0550(12) Uani 1 1 d . . . . .
C5 C 0.47674(17) 0.56601(16) 0.49204(13) 0.0654(14) Uani 1 1 d . . . . .
H5 H 0.4580 0.5700 0.4753 0.079 Uiso 1 1 calc R . . . .
C6 C 0.46858(16) 0.57857(17) 0.52382(13) 0.0645(13) Uani 1 1 d . . . . .
H6 H 0.4443 0.5904 0.5296 0.077 Uiso 1 1 calc R . . . .
C7 C 0.49946(15) 0.57228(16) 0.54690(12) 0.0576(12) Uani 1 1 d . . . . .
C8 C 0.54119(15) 0.54308(15) 0.51019(12) 0.0563(12) Uani 1 1 d . . . . .
C9 C 0.52021(14) 0.58304(18) 0.60313(12) 0.0589(13) Uani 1 1 d . . . . .
C10 C 0.52787(15) 0.54658(18) 0.61813(12) 0.0621(14) Uani 1 1 d . . . . .
H10 H 0.5141 0.5237 0.6116 0.075 Uiso 1 1 calc R . . . .
C11 C 0.55650(15) 0.54485(17) 0.64308(12) 0.0599(13) Uani 1 1 d . . . . .
H11 H 0.5622 0.5207 0.6536 0.072 Uiso 1 1 calc R . . . .
C12 C 0.57623(15) 0.57934(16) 0.65198(11) 0.0560(12) Uani 1 1 d . . . . .
C13 C 0.56764(15) 0.61540(15) 0.63686(12) 0.0563(12) Uani 1 1 d . . . . .
C14 C 0.53926(15) 0.61786(17) 0.61215(12) 0.0606(13) Uani 1 1 d . . . . .
H14 H 0.5332 0.6421 0.6020 0.073 Uiso 1 1 calc R . . . .
C15 C 0.59320(16) 0.65071(17) 0.65052(13) 0.0646(13) Uani 1 1 d . . . . .
H15 H 0.5866 0.6764 0.6401 0.078 Uiso 1 1 calc R . . . .
C16 C 0.61055(15) 0.58236(17) 0.67819(12) 0.0611(13) Uani 1 1 d . . . . .
H16 H 0.6172 0.5567 0.6887 0.073 Uiso 1 1 calc R . . . .
C17 C 0.64513(16) 0.60120(16) 0.65982(11) 0.0583(12) Uani 1 1 d . . . . .
C18 C 0.63586(15) 0.63837(15) 0.64490(12) 0.0576(12) Uani 1 1 d . . . . .
C19 C 0.66511(16) 0.66035(16) 0.62871(13) 0.0612(13) Uani 1 1 d . . . . .
H19 H 0.6589 0.6848 0.6188 0.073 Uiso 1 1 calc R . . . .
C20 C 0.70406(16) 0.64518(16) 0.62757(12) 0.0591(13) Uani 1 1 d . . . . .
C21 C 0.71339(16) 0.60872(17) 0.64252(12) 0.0610(13) Uani 1 1 d . . . . .
H21 H 0.7396 0.5992 0.6420 0.073 Uiso 1 1 calc R . . . .
C22 C 0.68405(15) 0.58683(16) 0.65804(11) 0.0552(12) Uani 1 1 d . . . . .
H22 H 0.6903 0.5622 0.6674 0.066 Uiso 1 1 calc R . . . .
C23 C 0.59636(17) 0.6147(2) 0.70291(13) 0.0716(16) Uani 1 1 d . . . . .
C24 C 0.59538(19) 0.6097(3) 0.73706(15) 0.091(2) Uani 1 1 d . . . . .
H24 H 0.6016 0.5853 0.7470 0.109 Uiso 1 1 calc R . . . .
C25 C 0.5845(3) 0.6433(4) 0.7560(2) 0.118(3) Uani 1 1 d . . . . .
H25 H 0.5850 0.6417 0.7791 0.142 Uiso 1 1 calc R . . . .
C26 C 0.5733(3) 0.6778(3) 0.7415(2) 0.119(3) Uani 1 1 d . . . . .
H26 H 0.5641 0.6988 0.7547 0.143 Uiso 1 1 calc R . . . .
C27 C 0.5752(2) 0.6827(2) 0.70740(17) 0.089(2) Uani 1 1 d . . . . .
H27 H 0.5685 0.7071 0.6978 0.107 Uiso 1 1 calc R . . . .
C28 C 0.58703(17) 0.6510(2) 0.68791(16) 0.0751(16) Uani 1 1 d . . . . .
C29 C 0.76808(16) 0.66163(18) 0.60100(13) 0.0664(14) Uani 1 1 d . . . . .
C30 C 0.79458(18) 0.69300(18) 0.59854(16) 0.0731(15) Uani 1 1 d . . . . .
H30 H 0.7879 0.7186 0.6059 0.088 Uiso 1 1 calc R . . . .
C31 C 0.83098(19) 0.68504(19) 0.58495(16) 0.0769(16) Uani 1 1 d . . . . .
H31 H 0.8496 0.7056 0.5824 0.092 Uiso 1 1 calc R . . . .
C32 C 0.84061(17) 0.6464(2) 0.57492(14) 0.0733(16) Uani 1 1 d . . . . .
C33 C 0.8784(2) 0.6334(2) 0.56134(16) 0.0857(18) Uani 1 1 d . . . . .
H33 H 0.8986 0.6521 0.5575 0.103 Uiso 1 1 calc R . . . .
C34 C 0.8847(2) 0.5958(2) 0.55436(18) 0.092(2) Uani 1 1 d . . . . .
H34 H 0.9091 0.5872 0.5459 0.111 Uiso 1 1 calc R . . . .
C35 C 0.85208(18) 0.5677(2) 0.56030(15) 0.0790(17) Uani 1 1 d . . . . .
C36 C 0.81077(17) 0.6166(2) 0.57875(13) 0.0706(15) Uani 1 1 d . . . . .
C37 C 0.83073(16) 0.50040(19) 0.55224(17) 0.0736(16) Uani 1 1 d . . . . .
C38 C 0.81134(17) 0.49394(18) 0.52137(15) 0.0705(15) Uani 1 1 d . . . . .
H38 H 0.8181 0.5086 0.5026 0.085 Uiso 1 1 calc R . . . .
C39 C 0.78238(15) 0.46526(16) 0.52047(14) 0.0626(13) Uani 1 1 d . . . . .
C40 C 0.77172(15) 0.44321(16) 0.54823(13) 0.0597(12) Uani 1 1 d . . . . .
C41 C 0.79173(16) 0.44965(19) 0.57824(14) 0.0696(15) Uani 1 1 d . . . . .
H41 H 0.7855 0.4347 0.5970 0.084 Uiso 1 1 calc R . . . .
C42 C 0.8212(2) 0.4790(2) 0.57935(17) 0.086(2) Uani 1 1 d . . . . .
H42 H 0.8345 0.4839 0.5992 0.103 Uiso 1 1 calc R . . . .
C43 C 0.75942(16) 0.45278(18) 0.48904(13) 0.0648(14) Uani 1 1 d . . . . .
H43 H 0.7669 0.4681 0.4692 0.078 Uiso 1 1 calc R . . . .
C44 C 0.71546(16) 0.45726(17) 0.49869(13) 0.0626(13) Uani 1 1 d . . . . .
C45 C 0.70426(15) 0.43554(15) 0.52621(11) 0.0559(12) Uani 1 1 d . . . . .
C46 C 0.73915(15) 0.41238(17) 0.54176(13) 0.0634(13) Uani 1 1 d . . . . .
H46 H 0.7315 0.3971 0.5616 0.076 Uiso 1 1 calc R . . . .
C47 C 0.66434(15) 0.43513(15) 0.53665(13) 0.0577(12) Uani 1 1 d . . . . .
H47 H 0.6569 0.4205 0.5553 0.069 Uiso 1 1 calc R . . . .
C48 C 0.63546(17) 0.45706(17) 0.51871(13) 0.0647(14) Uani 1 1 d . . . . .
H48 H 0.6089 0.4573 0.5257 0.078 Uiso 1 1 calc R . . . .
C49 C 0.64679(16) 0.47814(17) 0.49068(13) 0.0656(14) Uani 1 1 d . . . . .
C50 C 0.68760(17) 0.47903(18) 0.48037(12) 0.0654(14) Uani 1 1 d . . . . .
H50 H 0.6954 0.4938 0.4619 0.079 Uiso 1 1 calc R . . . .
C51 C 0.76647(18) 0.40786(18) 0.48563(13) 0.0695(15) Uani 1 1 d . . . . .
C52 C 0.75604(16) 0.38582(17) 0.51328(13) 0.0659(14) Uani 1 1 d . . . . .
C53 C 0.7620(2) 0.34533(19) 0.51485(18) 0.0835(18) Uani 1 1 d . . . . .
H53 H 0.7549 0.3308 0.5337 0.100 Uiso 1 1 calc R . . . .
C54 C 0.7793(2) 0.3262(2) 0.4872(2) 0.094(2) Uani 1 1 d . . . . .
H54 H 0.7847 0.2989 0.4879 0.113 Uiso 1 1 calc R . . . .
C55 C 0.7883(2) 0.3482(2) 0.45895(19) 0.093(2) Uani 1 1 d . . . . .
H55 H 0.7984 0.3352 0.4403 0.112 Uiso 1 1 calc R . . . .
C56 C 0.78286(19) 0.3876(2) 0.45811(16) 0.0851(19) Uani 1 1 d . . . . .
H56 H 0.7899 0.4020 0.4392 0.102 Uiso 1 1 calc R . . . .
O5 O 0.85669(18) 0.51115(19) 0.44062(13) 0.1158(18) Uani 1 1 d . . . . .
O6 O 0.9384(3) 0.4836(3) 0.4974(2) 0.170(3) Uani 1 1 d . U . . .
O7 O 0.9564(3) 0.5329(3) 0.5339(3) 0.191(4) Uani 1 1 d . U . . .
N5 N 0.68475(14) 0.40188(13) 0.31499(10) 0.0627(11) Uani 1 1 d . . . . .
C57 C 0.6471(5) 0.3682(4) 0.1701(3) 0.188(6) Uani 1 1 d . . . . .
H57A H 0.6547 0.3550 0.1903 0.281 Uiso 1 1 calc GR . . . .
H57B H 0.6689 0.3671 0.1545 0.281 Uiso 1 1 calc GR . . . .
H57C H 0.6241 0.3550 0.1608 0.281 Uiso 1 1 calc GR . . . .
C58 C 0.6754(4) 0.4330(4) 0.1722(2) 0.169(5) Uani 1 1 d . . . . .
H58A H 0.6716 0.4612 0.1758 0.253 Uiso 1 1 calc GR . . . .
H58B H 0.6845 0.4287 0.1499 0.253 Uiso 1 1 calc GR . . . .
H58C H 0.6950 0.4230 0.1876 0.253 Uiso 1 1 calc GR . . . .
C59 C 0.6056(4) 0.4239(6) 0.1519(2) 0.213(8) Uani 1 1 d . . . . .
H59A H 0.6034 0.4526 0.1516 0.319 Uiso 1 1 calc GR . . . .
H59B H 0.5802 0.4125 0.1577 0.319 Uiso 1 1 calc GR . . . .
H59C H 0.6136 0.4146 0.1304 0.319 Uiso 1 1 calc GR . . . .
C60 C 0.6368(2) 0.4116(3) 0.17741(15) 0.091(2) Uani 1 1 d . . . . .
C61 C 0.5014(2) 0.4491(3) 0.2332(2) 0.118(3) Uani 1 1 d . . . . .
H61A H 0.5104 0.4552 0.2111 0.178 Uiso 1 1 calc GR . . . .
H61B H 0.4770 0.4636 0.2376 0.178 Uiso 1 1 calc GR . . . .
H61C H 0.4964 0.4209 0.2350 0.178 Uiso 1 1 calc GR . . . .
C62 C 0.5426(3) 0.5067(4) 0.2531(3) 0.159(4) Uani 1 1 d . . . . .
H62A H 0.5696 0.5118 0.2601 0.239 Uiso 1 1 calc GR . . . .
H62B H 0.5245 0.5225 0.2662 0.239 Uiso 1 1 calc GR . . . .
H62C H 0.5398 0.5137 0.2301 0.239 Uiso 1 1 calc GR . . . .
C63 C 0.5155(3) 0.4548(4) 0.2925(2) 0.143(4) Uani 1 1 d . . . . .
H63A H 0.5119 0.4267 0.2964 0.214 Uiso 1 1 calc GR . . . .
H63B H 0.4901 0.4681 0.2942 0.214 Uiso 1 1 calc GR . . . .
H63C H 0.5335 0.4656 0.3088 0.214 Uiso 1 1 calc GR . . . .
C64 C 0.5328(2) 0.4613(2) 0.25782(18) 0.090(2) Uani 1 1 d . . . . .
C65 C 0.62251(18) 0.4145(2) 0.21273(15) 0.0802(17) Uani 1 1 d . . . . .
C66 C 0.5871(2) 0.4350(2) 0.21989(15) 0.0865(19) Uani 1 1 d . . . . .
H66 H 0.5730 0.4468 0.2026 0.104 Uiso 1 1 calc R . . . .
C67 C 0.57201(17) 0.4385(2) 0.25278(15) 0.0827(18) Uani 1 1 d . . . . .
C68 C 0.59333(17) 0.4204(2) 0.27793(15) 0.0750(16) Uani 1 1 d . . . . .
H68 H 0.5836 0.4216 0.2996 0.090 Uiso 1 1 calc R . . . .
C69 C 0.62977(17) 0.40002(18) 0.27164(14) 0.0703(15) Uani 1 1 d . . . . .
C70 C 0.64332(19) 0.39829(19) 0.23917(15) 0.0767(16) Uani 1 1 d . . . . .
H70 H 0.6676 0.3856 0.2350 0.092 Uiso 1 1 calc R . . . .
C71 C 0.65150(18) 0.37956(17) 0.29967(14) 0.0694(14) Uani 1 1 d . . . . .
H71A H 0.6321 0.3733 0.3169 0.083 Uiso 1 1 calc R . . . .
H71B H 0.6619 0.3543 0.2915 0.083 Uiso 1 1 calc R . . . .
C72 C 0.68456(19) 0.44163(18) 0.31744(14) 0.0694(15) Uani 1 1 d . . . . .
H72 H 0.6643 0.4562 0.3072 0.083 Uiso 1 1 calc R . . . .
C73 C 0.7148(2) 0.46204(18) 0.33542(15) 0.0743(16) Uani 1 1 d . . . . .
H73 H 0.7152 0.4899 0.3359 0.089 Uiso 1 1 calc R . . . .
C74 C 0.74381(17) 0.44053(17) 0.35217(13) 0.0656(14) Uani 1 1 d . . . . .
C75 C 0.74329(18) 0.39859(17) 0.34844(13) 0.0669(14) Uani 1 1 d . . . . .
H75 H 0.7629 0.3833 0.3589 0.080 Uiso 1 1 calc R . . . .
C76 C 0.71462(18) 0.37987(17) 0.32983(12) 0.0663(14) Uani 1 1 d . . . . .
H76 H 0.7153 0.3522 0.3272 0.080 Uiso 1 1 calc R . . . .
C77 C 0.7738(2) 0.4593(2) 0.37437(14) 0.0764(17) Uani 1 1 d . . . . .
C78 C 0.7648(2) 0.49448(19) 0.39237(15) 0.0837(18) Uani 1 1 d . . . . .
H78 H 0.7401 0.5070 0.3900 0.100 Uiso 1 1 calc R . . . .
C79 C 0.7938(3) 0.5101(2) 0.41381(18) 0.101(3) Uani 1 1 d . . . . .
H79 H 0.7878 0.5329 0.4262 0.122 Uiso 1 1 calc R . . . .
C80 C 0.8308(2) 0.4931(3) 0.41719(19) 0.094(2) Uani 1 1 d . . . . .
C81 C 0.8403(2) 0.4601(3) 0.40047(16) 0.094(2) Uani 1 1 d . . . . .
H81 H 0.8653 0.4482 0.4031 0.113 Uiso 1 1 calc R . . . .
C82 C 0.8111(2) 0.4432(2) 0.37836(16) 0.089(2) Uani 1 1 d . . . . .
H82 H 0.8178 0.4204 0.3663 0.106 Uiso 1 1 calc R . . . .
C83 C 0.8907(3) 0.4868(3) 0.4524(3) 0.133(3) Uani 1 1 d . . . . .
H83A H 0.9083 0.4803 0.4340 0.160 Uiso 1 1 calc R . . . .
H83B H 0.8810 0.4619 0.4620 0.160 Uiso 1 1 calc R . . . .
C84 C 0.9131(3) 0.5102(3) 0.4781(3) 0.126(3) Uani 1 1 d . . . . .
H84A H 0.9295 0.5304 0.4674 0.151 Uiso 1 1 calc R . . . .
H84B H 0.8943 0.5236 0.4927 0.151 Uiso 1 1 calc R . . . .
C85 C 0.9573(4) 0.4956(5) 0.5261(3) 0.151(4) Uani 1 1 d . U . . .
C86 C 0.9794(3) 0.4651(3) 0.5426(3) 0.181(4) Uani 1 1 d . U . . .
C91 C 0.9892(3) 0.4283(4) 0.5287(2) 0.188(5) Uani 1 1 d G U . . .
H91 H 0.9811 0.4222 0.5072 0.225 Uiso 1 1 calc R . . . .
C90 C 1.0112(3) 0.4005(3) 0.5469(3) 0.197(6) Uani 1 1 d DG U . . .
C89 C 1.0234(3) 0.4096(3) 0.5791(3) 0.204(6) Uani 1 1 d G U . . .
H89 H 1.0381 0.3911 0.5913 0.245 Uiso 1 1 calc R . . . .
C88 C 1.0135(3) 0.4465(4) 0.5930(2) 0.203(6) Uani 1 1 d G U . . .
C87 C 0.9916(3) 0.4742(3) 0.5748(3) 0.192(5) Uani 1 1 d G U . . .
H87 H 0.9850 0.4988 0.5841 0.230 Uiso 1 1 calc R . . . .
C92 C 1.0278(7) 0.4527(7) 0.6299(6) 0.258(9) Uani 1 1 d D U . . .
C93 C 1.0723(7) 0.4655(9) 0.6308(7) 0.333(13) Uani 1 1 d D U . . .
H93A H 1.0816 0.4684 0.6084 0.500 Uiso 1 1 d R . . . .
H93B H 1.0877 0.4452 0.6419 0.500 Uiso 1 1 d R . . . .
H93C H 1.0752 0.4905 0.6424 0.500 Uiso 1 1 d R . . . .
C94 C 1.0147(12) 0.4953(8) 0.6396(10) 0.45(2) Uani 1 1 d D U . . .
H94A H 1.0349 0.5069 0.6536 0.670 Uiso 1 1 d R . . . .
H94B H 0.9896 0.4948 0.6513 0.670 Uiso 1 1 d R . . . .
H94C H 1.0119 0.5111 0.6198 0.670 Uiso 1 1 d R . . . .
C95 C 1.0095(9) 0.4218(8) 0.6541(7) 0.336(13) Uani 1 1 d D U . . .
H95A H 1.0026 0.4344 0.6748 0.503 Uiso 1 1 d R . . . .
H95B H 1.0293 0.4015 0.6580 0.503 Uiso 1 1 d R . . . .
H95C H 0.9860 0.4099 0.6446 0.503 Uiso 1 1 d R . . . .
C96 C 1.0243(8) 0.3712(7) 0.5241(6) 0.403(19) Uani 1 1 d D U . . .
C97 C 1.0216(12) 0.3283(6) 0.5370(8) 0.47(2) Uani 1 1 d D U . . .
H97A H 1.0313 0.3273 0.5594 0.709 Uiso 1 1 d R . . . .
H97B H 1.0375 0.3110 0.5232 0.709 Uiso 1 1 d R . . . .
H97C H 0.9942 0.3195 0.5364 0.709 Uiso 1 1 d R . . . .
C98 C 1.0651(10) 0.3786(13) 0.5075(12) 0.99(10) Uani 1 1 d D U . . .
H98A H 1.0635 0.4031 0.4951 1.491 Uiso 1 1 d R . . . .
H98B H 1.0717 0.3569 0.4929 1.491 Uiso 1 1 d R . . . .
H98C H 1.0856 0.3810 0.5242 1.491 Uiso 1 1 d R . . . .
C99 C 0.9950(14) 0.3676(16) 0.4886(9) 0.59(4) Uani 1 1 d D U . . .
H99A H 0.9916 0.3397 0.4836 0.880 Uiso 1 1 d R . . . .
H99B H 1.0078 0.3807 0.4703 0.880 Uiso 1 1 d R . . . .
H99C H 0.9692 0.3796 0.4924 0.880 Uiso 1 1 d R . . . .
P1 P 0.83994(6) 0.31148(5) 0.36207(4) 0.0798(5) Uani 1 1 d . . . . .
F1 F 0.8530(4) 0.3375(4) 0.3342(3) 0.280(6) Uani 1 1 d . . . . .
F2 F 0.84903(19) 0.27129(18) 0.34447(16) 0.165(3) Uani 1 1 d . . . . .
F3 F 0.8793(3) 0.3095(3) 0.3789(3) 0.267(6) Uani 1 1 d . . . . .
F4 F 0.8222(5) 0.2871(2) 0.3875(4) 0.357(10) Uani 1 1 d . . . . .
F5 F 0.8267(2) 0.34909(16) 0.38152(14) 0.161(2) Uani 1 1 d . . . . .
F6 F 0.8011(2) 0.3164(2) 0.3403(2) 0.209(4) 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 1.367(7) . ?
O1 C49 1.379(6) . ?
O2 C7 1.382(6) . ?
O2 C9 1.425(6) . ?
O3 C20 1.400(6) . ?
O3 C29 1.381(7) . ?
O4 C35 1.381(8) . ?
O4 C37 1.403(7) . ?
N1 C1 1.305(6) . ?
N1 C8 1.370(7) . ?
N2 C7 1.286(6) . ?
N2 C8 1.377(6) . ?
N3 C35 1.272(7) . ?
N3 C36 1.390(8) . ?
N4 C29 1.306(7) . ?
N4 C36 1.356(7) . ?
C1 C2 1.422(7) . ?
C2 H2 0.9300 . ?
C2 C3 1.323(8) . ?
C3 H3 0.9300 . ?
C3 C4 1.445(7) . ?
C4 C5 1.374(7) . ?
C4 C8 1.408(7) . ?
C5 H5 0.9300 . ?
C5 C6 1.374(7) . ?
C6 H6 0.9300 . ?
C6 C7 1.403(7) . ?
C9 C10 1.383(8) . ?
C9 C14 1.374(8) . ?
C10 H10 0.9300 . ?
C10 C11 1.388(7) . ?
C11 H11 0.9300 . ?
C11 C12 1.374(7) . ?
C12 C13 1.379(7) . ?
C12 C16 1.561(7) . ?
C13 C14 1.376(7) . ?
C13 C15 1.555(7) . ?
C14 H14 0.9300 . ?
C15 H15 0.9800 . ?
C15 C18 1.499(7) . ?
C15 C28 1.519(8) . ?
C16 H16 0.9800 . ?
C16 C17 1.508(8) . ?
C16 C23 1.542(8) . ?
C17 C18 1.413(7) . ?
C17 C22 1.387(7) . ?
C18 C19 1.384(8) . ?
C19 H19 0.9300 . ?
C19 C20 1.396(7) . ?
C20 C21 1.393(8) . ?
C21 H21 0.9300 . ?
C21 C22 1.372(7) . ?
C22 H22 0.9300 . ?
C23 C24 1.385(8) . ?
C23 C28 1.389(9) . ?
C24 H24 0.9300 . ?
C24 C25 1.405(12) . ?
C25 H25 0.9300 . ?
C25 C26 1.343(13) . ?
C26 H26 0.9300 . ?
C26 C27 1.385(12) . ?
C27 H27 0.9300 . ?
C27 C28 1.375(8) . ?
C29 C30 1.374(8) . ?
C30 H30 0.9300 . ?
C30 C31 1.358(9) . ?
C31 H31 0.9300 . ?
C31 C32 1.389(9) . ?
C32 C33 1.442(9) . ?
C32 C36 1.415(8) . ?
C33 H33 0.9300 . ?
C33 C34 1.303(10) . ?
C34 H34 0.9300 . ?
C34 C35 1.456(10) . ?
C37 C38 1.417(8) . ?
C37 C42 1.343(10) . ?
C38 H38 0.9300 . ?
C38 C39 1.361(8) . ?
C39 C40 1.385(8) . ?
C39 C43 1.537(7) . ?
C40 C41 1.397(7) . ?
C40 C46 1.520(8) . ?
C41 H41 0.9300 . ?
C41 C42 1.388(9) . ?
C42 H42 0.9300 . ?
C43 H43 0.9800 . ?
C43 C44 1.525(7) . ?
C43 C51 1.524(8) . ?
C44 C45 1.376(7) . ?
C44 C50 1.392(8) . ?
C45 C46 1.532(7) . ?
C45 C47 1.397(7) . ?
C46 H46 0.9800 . ?
C46 C52 1.555(7) . ?
C47 H47 0.9300 . ?
C47 C48 1.409(8) . ?
C48 H48 0.9300 . ?
C48 C49 1.383(8) . ?
C49 C50 1.424(8) . ?
C50 H50 0.9300 . ?
C51 C52 1.379(8) . ?
C51 C56 1.408(8) . ?
C52 C53 1.368(8) . ?
C53 H53 0.9300 . ?
C53 C54 1.406(9) . ?
C54 H54 0.9300 . ?
C54 C55 1.387(11) . ?
C55 H55 0.9300 . ?
C55 C56 1.329(10) . ?
C56 H56 0.9300 . ?
O5 C80 1.415(9) . ?
O5 C83 1.477(10) . ?
O6 C84 1.450(12) . ?
O6 C85 1.376(14) . ?
O7 C85 1.285(14) . ?
N5 C71 1.472(8) . ?
N5 C72 1.331(7) . ?
N5 C76 1.375(7) . ?
C57 H57A 0.9600 . ?
C57 H57B 0.9600 . ?
C57 H57C 0.9600 . ?
C57 C60 1.520(15) . ?
C58 H58A 0.9600 . ?
C58 H58B 0.9600 . ?
C58 H58C 0.9600 . ?
C58 C60 1.490(13) . ?
C59 H59A 0.9600 . ?
C59 H59B 0.9600 . ?
C59 H59C 0.9600 . ?
C59 C60 1.516(14) . ?
C60 C65 1.502(8) . ?
C61 H61A 0.9600 . ?
C61 H61B 0.9600 . ?
C61 H61C 0.9600 . ?
C61 C64 1.500(11) . ?
C62 H62A 0.9600 . ?
C62 H62B 0.9600 . ?
C62 H62C 0.9600 . ?
C62 C64 1.564(14) . ?
C63 H63A 0.9600 . ?
C63 H63B 0.9600 . ?
C63 H63C 0.9600 . ?
C63 C64 1.527(11) . ?
C64 C67 1.527(9) . ?
C65 C66 1.395(9) . ?
C65 C70 1.381(9) . ?
C66 H66 0.9300 . ?
C66 C67 1.422(8) . ?
C67 C68 1.377(9) . ?
C68 H68 0.9300 . ?
C68 C69 1.417(8) . ?
C69 C70 1.384(8) . ?
C69 C71 1.505(8) . ?
C70 H70 0.9300 . ?
C71 H71A 0.9700 . ?
C71 H71B 0.9700 . ?
C72 H72 0.9300 . ?
C72 C73 1.417(9) . ?
C73 H73 0.9300 . ?
C73 C74 1.381(9) . ?
C74 C75 1.408(8) . ?
C74 C77 1.482(9) . ?
C75 H75 0.9300 . ?
C75 C76 1.367(8) . ?
C76 H76 0.9300 . ?
C77 C78 1.413(9) . ?
C77 C82 1.363(9) . ?
C78 H78 0.9300 . ?
C78 C79 1.399(11) . ?
C79 H79 0.9300 . ?
C79 C80 1.363(11) . ?
C80 C81 1.331(10) . ?
C81 H81 0.9300 . ?
C81 C82 1.434(10) . ?
C82 H82 0.9300 . ?
C83 H83A 0.9700 . ?
C83 H83B 0.9700 . ?
C83 C84 1.494(13) . ?
C84 H84A 0.9700 . ?
C84 H84B 0.9700 . ?
C85 C86 1.423(15) . ?
C86 C91 1.3900 . ?
C86 C87 1.3900 . ?
C91 H91 0.9300 . ?
C91 C90 1.3900 . ?
C90 C89 1.3900 . ?
C90 C96 1.41(2) . ?
C89 H89 0.9300 . ?
C89 C88 1.3900 . ?
C88 C87 1.3900 . ?
C88 C92 1.57(2) . ?
C87 H87 0.9300 . ?
C92 C93 1.544(10) . ?
C92 C94 1.540(10) . ?
C92 C95 1.543(10) . ?
C93 H93A 0.9598 . ?
C93 H93B 0.9598 . ?
C93 H93C 0.9599 . ?
C94 H94A 0.9601 . ?
C94 H94B 0.9601 . ?
C94 H94C 0.9598 . ?
C95 H95A 0.9599 . ?
C95 H95B 0.9602 . ?
C95 H95C 0.9601 . ?
C96 C97 1.526(10) . ?
C96 C98 1.536(10) . ?
C96 C99 1.736(9) . ?
C97 H97A 0.9599 . ?
C97 H97B 0.9603 . ?
C97 H97C 0.9599 . ?
C98 H98A 0.9597 . ?
C98 H98B 0.9595 . ?
C98 H98C 0.9608 . ?
C99 H99A 0.9602 . ?
C99 H99B 0.9599 . ?
C99 H99C 0.9600 . ?
P1 F1 1.487(8) . ?
P1 F2 1.547(5) . ?
P1 F3 1.481(7) . ?
P1 F4 1.436(8) . ?
P1 F5 1.544(5) . ?
P1 F6 1.575(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
C1 O1 C49 123.7(4) . . ?
C7 O2 C9 117.1(4) . . ?
C29 O3 C20 123.7(4) . . ?
C35 O4 C37 117.5(4) . . ?
C1 N1 C8 116.4(4) . . ?
C7 N2 C8 115.5(4) . . ?
C35 N3 C36 116.4(5) . . ?
C29 N4 C36 115.9(5) . . ?
O1 C1 C2 113.9(4) . . ?
N1 C1 O1 120.8(4) . . ?
N1 C1 C2 124.9(5) . . ?
C1 C2 H2 120.5 . . ?
C3 C2 C1 119.0(5) . . ?
C3 C2 H2 120.5 . . ?
C2 C3 H3 120.2 . . ?
C2 C3 C4 119.6(4) . . ?
C4 C3 H3 120.2 . . ?
C5 C4 C3 124.3(4) . . ?
C5 C4 C8 119.0(4) . . ?
C8 C4 C3 116.6(4) . . ?
C4 C5 H5 119.8 . . ?
C6 C5 C4 120.4(5) . . ?
C6 C5 H5 119.8 . . ?
C5 C6 H6 122.4 . . ?
C5 C6 C7 115.2(5) . . ?
C7 C6 H6 122.4 . . ?
O2 C7 C6 112.8(4) . . ?
N2 C7 O2 118.8(4) . . ?
N2 C7 C6 128.3(5) . . ?
N1 C8 N2 115.1(4) . . ?
N1 C8 C4 123.4(4) . . ?
N2 C8 C4 121.5(4) . . ?
C10 C9 O2 119.3(5) . . ?
C14 C9 O2 117.7(5) . . ?
C14 C9 C10 122.9(5) . . ?
C9 C10 H10 120.6 . . ?
C9 C10 C11 118.7(5) . . ?
C11 C10 H10 120.6 . . ?
C10 C11 H11 120.5 . . ?
C12 C11 C10 119.0(5) . . ?
C12 C11 H11 120.5 . . ?
C11 C12 C13 121.1(5) . . ?
C11 C12 C16 125.6(5) . . ?
C13 C12 C16 113.2(4) . . ?
C12 C13 C15 113.0(4) . . ?
C14 C13 C12 121.0(5) . . ?
C14 C13 C15 126.0(5) . . ?
C9 C14 C13 117.3(5) . . ?
C9 C14 H14 121.3 . . ?
C13 C14 H14 121.3 . . ?
C13 C15 H15 112.9 . . ?
C18 C15 C13 105.0(4) . . ?
C18 C15 H15 112.9 . . ?
C18 C15 C28 106.3(4) . . ?
C28 C15 C13 106.3(5) . . ?
C28 C15 H15 112.9 . . ?
C12 C16 H16 113.7 . . ?
C17 C16 C12 104.9(4) . . ?
C17 C16 H16 113.7 . . ?
C17 C16 C23 105.1(4) . . ?
C23 C16 C12 104.8(4) . . ?
C23 C16 H16 113.7 . . ?
C18 C17 C16 114.0(5) . . ?
C22 C17 C16 126.7(5) . . ?
C22 C17 C18 119.1(5) . . ?
C17 C18 C15 112.6(5) . . ?
C19 C18 C15 126.5(5) . . ?
C19 C18 C17 120.7(5) . . ?
C18 C19 H19 120.7 . . ?
C18 C19 C20 118.7(5) . . ?
C20 C19 H19 120.7 . . ?
C19 C20 O3 112.6(5) . . ?
C21 C20 O3 126.1(5) . . ?
C21 C20 C19 120.7(5) . . ?
C20 C21 H21 119.9 . . ?
C22 C21 C20 120.2(5) . . ?
C22 C21 H21 119.9 . . ?
C17 C22 H22 119.7 . . ?
C21 C22 C17 120.5(5) . . ?
C21 C22 H22 119.7 . . ?
C24 C23 C16 124.4(7) . . ?
C24 C23 C28 122.0(6) . . ?
C28 C23 C16 113.5(5) . . ?
C23 C24 H24 121.6 . . ?
C23 C24 C25 116.7(8) . . ?
C25 C24 H24 121.6 . . ?
C24 C25 H25 119.3 . . ?
C26 C25 C24 121.4(8) . . ?
C26 C25 H25 119.3 . . ?
C25 C26 H26 119.4 . . ?
C25 C26 C27 121.1(7) . . ?
C27 C26 H26 119.4 . . ?
C26 C27 H27 120.3 . . ?
C28 C27 C26 119.3(8) . . ?
C28 C27 H27 120.3 . . ?
C23 C28 C15 113.3(5) . . ?
C27 C28 C15 127.5(7) . . ?
C27 C28 C23 119.2(6) . . ?
N4 C29 O3 119.8(5) . . ?
N4 C29 C30 126.8(5) . . ?
C30 C29 O3 113.4(5) . . ?
C29 C30 H30 121.4 . . ?
C31 C30 C29 117.1(6) . . ?
C31 C30 H30 121.4 . . ?
C30 C31 H31 119.8 . . ?
C30 C31 C32 120.4(6) . . ?
C32 C31 H31 119.8 . . ?
C31 C32 C33 126.3(6) . . ?
C31 C32 C36 117.2(6) . . ?
C36 C32 C33 116.5(6) . . ?
C32 C33 H33 119.6 . . ?
C34 C33 C32 120.7(6) . . ?
C34 C33 H33 119.6 . . ?
C33 C34 H34 121.1 . . ?
C33 C34 C35 117.8(6) . . ?
C35 C34 H34 121.1 . . ?
O4 C35 C34 113.2(6) . . ?
N3 C35 O4 120.8(6) . . ?
N3 C35 C34 125.9(6) . . ?
N3 C36 C32 122.6(5) . . ?
N4 C36 N3 114.8(5) . . ?
N4 C36 C32 122.5(6) . . ?
O4 C37 C38 116.5(6) . . ?
C42 C37 O4 121.8(6) . . ?
C42 C37 C38 121.5(6) . . ?
C37 C38 H38 121.5 . . ?
C39 C38 C37 117.0(6) . . ?
C39 C38 H38 121.5 . . ?
C38 C39 C40 122.3(5) . . ?
C38 C39 C43 124.5(5) . . ?
C40 C39 C43 113.1(5) . . ?
C39 C40 C41 119.6(5) . . ?
C39 C40 C46 113.9(5) . . ?
C41 C40 C46 126.5(5) . . ?
C40 C41 H41 120.8 . . ?
C42 C41 C40 118.3(6) . . ?
C42 C41 H41 120.8 . . ?
C37 C42 C41 121.2(6) . . ?
C37 C42 H42 119.4 . . ?
C41 C42 H42 119.4 . . ?
C39 C43 H43 113.7 . . ?
C44 C43 C39 104.1(4) . . ?
C44 C43 H43 113.7 . . ?
C51 C43 C39 105.3(4) . . ?
C51 C43 H43 113.7 . . ?
C51 C43 C44 105.5(5) . . ?
C45 C44 C43 114.5(5) . . ?
C45 C44 C50 121.4(5) . . ?
C50 C44 C43 124.0(5) . . ?
C44 C45 C46 112.9(4) . . ?
C44 C45 C47 120.4(5) . . ?
C47 C45 C46 126.7(5) . . ?
C40 C46 C45 105.8(4) . . ?
C40 C46 H46 113.4 . . ?
C40 C46 C52 104.7(4) . . ?
C45 C46 H46 113.4 . . ?
C45 C46 C52 105.2(4) . . ?
C52 C46 H46 113.4 . . ?
C45 C47 H47 120.2 . . ?
C45 C47 C48 119.5(5) . . ?
C48 C47 H47 120.2 . . ?
C47 C48 H48 120.1 . . ?
C49 C48 C47 119.7(5) . . ?
C49 C48 H48 120.1 . . ?
O1 C49 C48 126.4(5) . . ?
O1 C49 C50 112.5(5) . . ?
C48 C49 C50 120.7(5) . . ?
C44 C50 C49 118.3(5) . . ?
C44 C50 H50 120.9 . . ?
C49 C50 H50 120.9 . . ?
C52 C51 C43 114.4(5) . . ?
C52 C51 C56 118.5(6) . . ?
C56 C51 C43 127.1(6) . . ?
C51 C52 C46 112.5(5) . . ?
C53 C52 C46 125.6(6) . . ?
C53 C52 C51 121.8(5) . . ?
C52 C53 H53 120.9 . . ?
C52 C53 C54 118.1(7) . . ?
C54 C53 H53 120.9 . . ?
C53 C54 H54 120.1 . . ?
C55 C54 C53 119.9(6) . . ?
C55 C54 H54 120.1 . . ?
C54 C55 H55 119.5 . . ?
C56 C55 C54 121.0(6) . . ?
C56 C55 H55 119.5 . . ?
C51 C56 H56 119.7 . . ?
C55 C56 C51 120.6(7) . . ?
C55 C56 H56 119.7 . . ?
C80 O5 C83 116.8(7) . . ?
C85 O6 C84 122.6(10) . . ?
C72 N5 C71 122.1(5) . . ?
C72 N5 C76 120.3(5) . . ?
C76 N5 C71 117.3(5) . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C60 C57 H57A 109.5 . . ?
C60 C57 H57B 109.5 . . ?
C60 C57 H57C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C60 C58 H58A 109.5 . . ?
C60 C58 H58B 109.5 . . ?
C60 C58 H58C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C60 C59 H59A 109.5 . . ?
C60 C59 H59B 109.5 . . ?
C60 C59 H59C 109.5 . . ?
C58 C60 C57 103.6(9) . . ?
C58 C60 C59 111.6(9) . . ?
C58 C60 C65 112.1(6) . . ?
C59 C60 C57 106.4(10) . . ?
C65 C60 C57 108.4(7) . . ?
C65 C60 C59 114.0(6) . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C64 C61 H61A 109.5 . . ?
C64 C61 H61B 109.5 . . ?
C64 C61 H61C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C64 C62 H62A 109.5 . . ?
C64 C62 H62B 109.5 . . ?
C64 C62 H62C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C64 C63 H63A 109.5 . . ?
C64 C63 H63B 109.5 . . ?
C64 C63 H63C 109.5 . . ?
C61 C64 C62 109.1(8) . . ?
C61 C64 C63 107.5(7) . . ?
C61 C64 C67 112.2(6) . . ?
C63 C64 C62 109.2(8) . . ?
C63 C64 C67 112.1(6) . . ?
C67 C64 C62 106.7(6) . . ?
C66 C65 C60 119.6(6) . . ?
C70 C65 C60 123.1(6) . . ?
C70 C65 C66 117.3(5) . . ?
C65 C66 H66 118.9 . . ?
C65 C66 C67 122.2(6) . . ?
C67 C66 H66 118.9 . . ?
C66 C67 C64 117.9(6) . . ?
C68 C67 C64 124.3(6) . . ?
C68 C67 C66 117.7(6) . . ?
C67 C68 H68 119.2 . . ?
C67 C68 C69 121.5(5) . . ?
C69 C68 H68 119.2 . . ?
C68 C69 C71 119.8(5) . . ?
C70 C69 C68 118.0(6) . . ?
C70 C69 C71 122.1(5) . . ?
C65 C70 C69 123.2(6) . . ?
C65 C70 H70 118.4 . . ?
C69 C70 H70 118.4 . . ?
N5 C71 C69 116.6(5) . . ?
N5 C71 H71A 108.1 . . ?
N5 C71 H71B 108.1 . . ?
C69 C71 H71A 108.1 . . ?
C69 C71 H71B 108.1 . . ?
H71A C71 H71B 107.3 . . ?
N5 C72 H72 119.5 . . ?
N5 C72 C73 120.9(5) . . ?
C73 C72 H72 119.5 . . ?
C72 C73 H73 120.0 . . ?
C74 C73 C72 119.9(5) . . ?
C74 C73 H73 120.0 . . ?
C73 C74 C75 117.2(6) . . ?
C73 C74 C77 123.3(6) . . ?
C75 C74 C77 119.5(6) . . ?
C74 C75 H75 119.3 . . ?
C76 C75 C74 121.4(5) . . ?
C76 C75 H75 119.3 . . ?
N5 C76 H76 119.9 . . ?
C75 C76 N5 120.1(5) . . ?
C75 C76 H76 119.9 . . ?
C78 C77 C74 121.1(6) . . ?
C82 C77 C74 121.4(6) . . ?
C82 C77 C78 117.5(7) . . ?
C77 C78 H78 120.7 . . ?
C79 C78 C77 118.6(7) . . ?
C79 C78 H78 120.7 . . ?
C78 C79 H79 118.9 . . ?
C80 C79 C78 122.2(7) . . ?
C80 C79 H79 118.9 . . ?
C79 C80 O5 116.2(7) . . ?
C81 C80 O5 123.0(7) . . ?
C81 C80 C79 120.7(8) . . ?
C80 C81 H81 120.8 . . ?
C80 C81 C82 118.5(7) . . ?
C82 C81 H81 120.8 . . ?
C77 C82 C81 122.5(7) . . ?
C77 C82 H82 118.7 . . ?
C81 C82 H82 118.7 . . ?
O5 C83 H83A 110.0 . . ?
O5 C83 H83B 110.0 . . ?
O5 C83 C84 108.6(8) . . ?
H83A C83 H83B 108.3 . . ?
C84 C83 H83A 110.0 . . ?
C84 C83 H83B 110.0 . . ?
O6 C84 C83 110.0(9) . . ?
O6 C84 H84A 109.7 . . ?
O6 C84 H84B 109.7 . . ?
C83 C84 H84A 109.7 . . ?
C83 C84 H84B 109.7 . . ?
H84A C84 H84B 108.2 . . ?
O6 C85 C86 114.9(12) . . ?
O7 C85 O6 118.5(12) . . ?
O7 C85 C86 126.3(13) . . ?
C91 C86 C85 124.5(10) . . ?
C91 C86 C87 120.0 . . ?
C87 C86 C85 115.5(10) . . ?
C86 C91 H91 120.0 . . ?
C90 C91 C86 120.0 . . ?
C90 C91 H91 120.0 . . ?
C91 C90 C89 120.0 . . ?
C91 C90 C96 106.3(14) . . ?
C89 C90 C96 131.8(14) . . ?
C90 C89 H89 120.0 . . ?
C88 C89 C90 120.0 . . ?
C88 C89 H89 120.0 . . ?
C89 C88 C92 115.2(12) . . ?
C87 C88 C89 120.0 . . ?
C87 C88 C92 124.8(12) . . ?
C86 C87 H87 120.0 . . ?
C88 C87 C86 120.0 . . ?
C88 C87 H87 120.0 . . ?
C93 C92 C88 110(2) . . ?
C94 C92 C88 106(2) . . ?
C94 C92 C93 91(2) . . ?
C94 C92 C95 110(2) . . ?
C95 C92 C88 112.9(19) . . ?
C95 C92 C93 123(2) . . ?
C92 C93 H93A 108.6 . . ?
C92 C93 H93B 109.3 . . ?
C92 C93 H93C 110.4 . . ?
H93A C93 H93B 109.5 . . ?
H93A C93 H93C 109.5 . . ?
H93B C93 H93C 109.5 . . ?
C92 C94 H94A 108.7 . . ?
C92 C94 H94B 110.9 . . ?
C92 C94 H94C 108.9 . . ?
H94A C94 H94B 109.5 . . ?
H94A C94 H94C 109.4 . . ?
H94B C94 H94C 109.5 . . ?
C92 C95 H95A 110.6 . . ?
C92 C95 H95B 107.6 . . ?
C92 C95 H95C 110.3 . . ?
H95A C95 H95B 109.5 . . ?
H95A C95 H95C 109.5 . . ?
H95B C95 H95C 109.5 . . ?
C90 C96 C97 114.2(16) . . ?
C90 C96 C98 116.3(16) . . ?
C90 C96 C99 114(2) . . ?
C97 C96 C98 110.7(15) . . ?
C97 C96 C99 100.5(12) . . ?
C98 C96 C99 99.0(12) . . ?
C96 C97 H97A 109.4 . . ?
C96 C97 H97B 109.4 . . ?
C96 C97 H97C 109.6 . . ?
H97A C97 H97B 109.5 . . ?
H97A C97 H97C 109.5 . . ?
H97B C97 H97C 109.5 . . ?
C96 C98 H98A 108.3 . . ?
C96 C98 H98B 110.1 . . ?
C96 C98 H98C 109.9 . . ?
H98A C98 H98B 109.6 . . ?
H98A C98 H98C 109.4 . . ?
H98B C98 H98C 109.4 . . ?
C96 C99 H99A 107.9 . . ?
C96 C99 H99B 110.4 . . ?
C96 C99 H99C 110.2 . . ?
H99A C99 H99B 109.5 . . ?
H99A C99 H99C 109.5 . . ?
H99B C99 H99C 109.5 . . ?
F1 P1 F2 96.0(6) . . ?
F1 P1 F5 89.5(6) . . ?
F1 P1 F6 76.0(6) . . ?
F2 P1 F6 89.7(3) . . ?
F3 P1 F1 96.4(8) . . ?
F3 P1 F2 89.9(4) . . ?
F3 P1 F5 93.3(4) . . ?
F3 P1 F6 172.4(7) . . ?
F4 P1 F1 172.5(10) . . ?
F4 P1 F2 85.1(5) . . ?
F4 P1 F3 91.0(9) . . ?
F4 P1 F5 89.0(5) . . ?
F4 P1 F6 96.6(9) . . ?
F5 P1 F2 173.4(4) . . ?
F5 P1 F6 87.9(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C1 C2 C3 -174.4(5) . . . . ?
O1 C49 C50 C44 -170.7(4) . . . . ?
O2 C9 C10 C11 -177.5(4) . . . . ?
O2 C9 C14 C13 177.8(4) . . . . ?
O3 C20 C21 C22 172.4(4) . . . . ?
O3 C29 C30 C31 -178.3(5) . . . . ?
O4 C37 C38 C39 177.0(5) . . . . ?
O4 C37 C42 C41 -176.6(5) . . . . ?
N1 C1 C2 C3 -1.9(9) . . . . ?
N4 C29 C30 C31 -0.4(9) . . . . ?
C1 O1 C49 C48 31.8(8) . . . . ?
C1 O1 C49 C50 -156.2(5) . . . . ?
C1 N1 C8 N2 177.2(5) . . . . ?
C1 N1 C8 C4 -1.9(8) . . . . ?
C1 C2 C3 C4 -1.1(9) . . . . ?
C2 C3 C4 C5 -179.0(6) . . . . ?
C2 C3 C4 C8 2.3(8) . . . . ?
C3 C4 C5 C6 179.0(5) . . . . ?
C3 C4 C8 N1 -0.8(8) . . . . ?
C3 C4 C8 N2 -179.9(5) . . . . ?
C4 C5 C6 C7 2.0(8) . . . . ?
C5 C4 C8 N1 -179.6(5) . . . . ?
C5 C4 C8 N2 1.4(8) . . . . ?
C5 C6 C7 O2 179.8(5) . . . . ?
C5 C6 C7 N2 -0.9(9) . . . . ?
C7 O2 C9 C10 -79.0(6) . . . . ?
C7 O2 C9 C14 104.2(5) . . . . ?
C7 N2 C8 N1 -179.3(5) . . . . ?
C7 N2 C8 C4 -0.2(7) . . . . ?
C8 N1 C1 O1 175.3(5) . . . . ?
C8 N1 C1 C2 3.3(8) . . . . ?
C8 N2 C7 O2 179.3(4) . . . . ?
C8 N2 C7 C6 0.0(8) . . . . ?
C8 C4 C5 C6 -2.3(8) . . . . ?
C9 O2 C7 N2 4.8(7) . . . . ?
C9 O2 C7 C6 -175.8(5) . . . . ?
C9 C10 C11 C12 0.0(7) . . . . ?
C10 C9 C14 C13 1.2(7) . . . . ?
C10 C11 C12 C13 0.8(7) . . . . ?
C10 C11 C12 C16 -176.9(4) . . . . ?
C11 C12 C13 C14 -0.6(7) . . . . ?
C11 C12 C13 C15 179.9(4) . . . . ?
C11 C12 C16 C17 123.9(5) . . . . ?
C11 C12 C16 C23 -125.6(5) . . . . ?
C12 C13 C14 C9 -0.4(7) . . . . ?
C12 C13 C15 C18 57.9(6) . . . . ?
C12 C13 C15 C28 -54.4(6) . . . . ?
C12 C16 C17 C18 55.8(5) . . . . ?
C12 C16 C17 C22 -128.0(5) . . . . ?
C12 C16 C23 C24 128.9(6) . . . . ?
C12 C16 C23 C28 -55.4(6) . . . . ?
C13 C12 C16 C17 -53.9(5) . . . . ?
C13 C12 C16 C23 56.5(5) . . . . ?
C13 C15 C18 C17 -56.3(5) . . . . ?
C13 C15 C18 C19 127.1(5) . . . . ?
C13 C15 C28 C23 55.8(6) . . . . ?
C13 C15 C28 C27 -126.8(6) . . . . ?
C14 C9 C10 C11 -1.0(7) . . . . ?
C14 C13 C15 C18 -121.5(5) . . . . ?
C14 C13 C15 C28 126.1(5) . . . . ?
C15 C13 C14 C9 179.0(5) . . . . ?
C15 C18 C19 C20 176.1(4) . . . . ?
C16 C12 C13 C14 177.4(4) . . . . ?
C16 C12 C13 C15 -2.1(6) . . . . ?
C16 C17 C18 C15 -0.4(5) . . . . ?
C16 C17 C18 C19 176.4(4) . . . . ?
C16 C17 C22 C21 -174.9(4) . . . . ?
C16 C23 C24 C25 175.3(6) . . . . ?
C16 C23 C28 C15 -0.4(7) . . . . ?
C16 C23 C28 C27 -178.0(5) . . . . ?
C17 C16 C23 C24 -120.8(6) . . . . ?
C17 C16 C23 C28 54.9(6) . . . . ?
C17 C18 C19 C20 -0.3(7) . . . . ?
C18 C15 C28 C23 -55.7(6) . . . . ?
C18 C15 C28 C27 121.7(6) . . . . ?
C18 C17 C22 C21 1.2(6) . . . . ?
C18 C19 C20 O3 -172.5(4) . . . . ?
C18 C19 C20 C21 -0.3(7) . . . . ?
C19 C20 C21 C22 1.3(7) . . . . ?
C20 O3 C29 N4 20.2(7) . . . . ?
C20 O3 C29 C30 -161.7(5) . . . . ?
C20 C21 C22 C17 -1.8(7) . . . . ?
C22 C17 C18 C15 -177.0(4) . . . . ?
C22 C17 C18 C19 -0.1(7) . . . . ?
C23 C16 C17 C18 -54.4(5) . . . . ?
C23 C16 C17 C22 121.8(5) . . . . ?
C23 C24 C25 C26 3.8(12) . . . . ?
C24 C23 C28 C15 175.4(5) . . . . ?
C24 C23 C28 C27 -2.2(9) . . . . ?
C24 C25 C26 C27 -5.3(14) . . . . ?
C25 C26 C27 C28 3.0(13) . . . . ?
C26 C27 C28 C15 -176.4(6) . . . . ?
C26 C27 C28 C23 0.8(10) . . . . ?
C28 C15 C18 C17 56.1(6) . . . . ?
C28 C15 C18 C19 -120.6(6) . . . . ?
C28 C23 C24 C25 -0.1(9) . . . . ?
C29 O3 C20 C19 -159.3(4) . . . . ?
C29 O3 C20 C21 29.0(7) . . . . ?
C29 N4 C36 N3 175.3(5) . . . . ?
C29 N4 C36 C32 -1.9(8) . . . . ?
C29 C30 C31 C32 -1.5(9) . . . . ?
C30 C31 C32 C33 -177.5(6) . . . . ?
C30 C31 C32 C36 1.5(9) . . . . ?
C31 C32 C33 C34 176.5(7) . . . . ?
C31 C32 C36 N3 -176.8(5) . . . . ?
C31 C32 C36 N4 0.2(8) . . . . ?
C32 C33 C34 C35 0.8(10) . . . . ?
C33 C32 C36 N3 2.4(8) . . . . ?
C33 C32 C36 N4 179.4(5) . . . . ?
C33 C34 C35 O4 -179.3(6) . . . . ?
C33 C34 C35 N3 1.5(11) . . . . ?
C35 O4 C37 C38 92.1(6) . . . . ?
C35 O4 C37 C42 -91.4(7) . . . . ?
C35 N3 C36 N4 -177.5(5) . . . . ?
C35 N3 C36 C32 -0.3(8) . . . . ?
C36 N3 C35 O4 179.1(5) . . . . ?
C36 N3 C35 C34 -1.8(9) . . . . ?
C36 N4 C29 O3 179.9(5) . . . . ?
C36 N4 C29 C30 2.1(8) . . . . ?
C36 C32 C33 C34 -2.6(9) . . . . ?
C37 O4 C35 N3 9.3(9) . . . . ?
C37 O4 C35 C34 -170.0(6) . . . . ?
C37 C38 C39 C40 0.4(8) . . . . ?
C37 C38 C39 C43 -177.2(5) . . . . ?
C38 C37 C42 C41 -0.3(9) . . . . ?
C38 C39 C40 C41 -1.4(8) . . . . ?
C38 C39 C40 C46 -179.2(5) . . . . ?
C38 C39 C43 C44 -126.0(5) . . . . ?
C38 C39 C43 C51 123.2(6) . . . . ?
C39 C40 C41 C42 1.6(8) . . . . ?
C39 C40 C46 C45 -54.3(5) . . . . ?
C39 C40 C46 C52 56.5(6) . . . . ?
C39 C43 C44 C45 -56.6(6) . . . . ?
C39 C43 C44 C50 127.7(5) . . . . ?
C39 C43 C51 C52 55.1(6) . . . . ?
C39 C43 C51 C56 -123.5(6) . . . . ?
C40 C39 C43 C44 56.2(6) . . . . ?
C40 C39 C43 C51 -54.6(6) . . . . ?
C40 C41 C42 C37 -0.8(9) . . . . ?
C40 C46 C52 C51 -56.0(6) . . . . ?
C40 C46 C52 C53 121.4(6) . . . . ?
C41 C40 C46 C45 128.1(5) . . . . ?
C41 C40 C46 C52 -121.1(5) . . . . ?
C42 C37 C38 C39 0.5(8) . . . . ?
C43 C39 C40 C41 176.4(4) . . . . ?
C43 C39 C40 C46 -1.4(6) . . . . ?
C43 C44 C45 C46 1.6(6) . . . . ?
C43 C44 C45 C47 -176.4(4) . . . . ?
C43 C44 C50 C49 175.0(5) . . . . ?
C43 C51 C52 C46 0.2(7) . . . . ?
C43 C51 C52 C53 -177.2(5) . . . . ?
C43 C51 C56 C55 178.1(6) . . . . ?
C44 C43 C51 C52 -54.7(6) . . . . ?
C44 C43 C51 C56 126.7(6) . . . . ?
C44 C45 C46 C40 54.2(5) . . . . ?
C44 C45 C46 C52 -56.3(6) . . . . ?
C44 C45 C47 C48 0.2(7) . . . . ?
C45 C44 C50 C49 -0.4(7) . . . . ?
C45 C46 C52 C51 55.3(6) . . . . ?
C45 C46 C52 C53 -127.4(6) . . . . ?
C45 C47 C48 C49 1.1(7) . . . . ?
C46 C40 C41 C42 179.1(5) . . . . ?
C46 C45 C47 C48 -177.5(5) . . . . ?
C46 C52 C53 C54 -177.2(6) . . . . ?
C47 C45 C46 C40 -128.0(5) . . . . ?
C47 C45 C46 C52 121.6(5) . . . . ?
C47 C48 C49 O1 169.3(5) . . . . ?
C47 C48 C49 C50 -2.1(7) . . . . ?
C48 C49 C50 C44 1.8(7) . . . . ?
C49 O1 C1 N1 27.9(8) . . . . ?
C49 O1 C1 C2 -159.3(5) . . . . ?
C50 C44 C45 C46 177.5(4) . . . . ?
C50 C44 C45 C47 -0.5(7) . . . . ?
C51 C43 C44 C45 54.0(5) . . . . ?
C51 C43 C44 C50 -121.7(5) . . . . ?
C51 C52 C53 C54 -0.1(9) . . . . ?
C52 C51 C56 C55 -0.4(10) . . . . ?
C52 C53 C54 C55 -2.4(10) . . . . ?
C53 C54 C55 C56 3.5(11) . . . . ?
C54 C55 C56 C51 -2.1(11) . . . . ?
C56 C51 C52 C46 178.9(5) . . . . ?
C56 C51 C52 C53 1.5(9) . . . . ?
O5 C80 C81 C82 177.3(6) . . . . ?
O5 C83 C84 O6 162.3(8) . . . . ?
O6 C85 C86 C91 13.4(15) . . . . ?
O6 C85 C86 C87 -167.0(8) . . . . ?
O7 C85 C86 C91 -160.5(11) . . . . ?
O7 C85 C86 C87 19.1(17) . . . . ?
N5 C72 C73 C74 -3.5(8) . . . . ?
C57 C60 C65 C66 -131.3(9) . . . . ?
C57 C60 C65 C70 50.1(11) . . . . ?
C58 C60 C65 C66 115.0(9) . . . . ?
C58 C60 C65 C70 -63.6(11) . . . . ?
C59 C60 C65 C66 -13.0(13) . . . . ?
C59 C60 C65 C70 168.4(10) . . . . ?
C60 C65 C66 C67 179.6(7) . . . . ?
C60 C65 C70 C69 -178.4(7) . . . . ?
C61 C64 C67 C66 46.2(10) . . . . ?
C61 C64 C67 C68 -132.5(8) . . . . ?
C62 C64 C67 C66 -73.3(9) . . . . ?
C62 C64 C67 C68 108.0(9) . . . . ?
C63 C64 C67 C66 167.3(8) . . . . ?
C63 C64 C67 C68 -11.4(11) . . . . ?
C64 C67 C68 C69 -179.4(7) . . . . ?
C65 C66 C67 C64 -179.4(7) . . . . ?
C65 C66 C67 C68 -0.6(11) . . . . ?
C66 C65 C70 C69 3.0(10) . . . . ?
C66 C67 C68 C69 1.9(10) . . . . ?
C67 C68 C69 C70 -0.7(10) . . . . ?
C67 C68 C69 C71 -178.1(6) . . . . ?
C68 C69 C70 C65 -1.9(10) . . . . ?
C68 C69 C71 N5 -97.9(6) . . . . ?
C70 C65 C66 C67 -1.8(11) . . . . ?
C70 C69 C71 N5 84.9(7) . . . . ?
C71 N5 C72 C73 173.2(5) . . . . ?
C71 N5 C76 C75 -170.9(5) . . . . ?
C71 C69 C70 C65 175.4(6) . . . . ?
C72 N5 C71 C69 32.7(7) . . . . ?
C72 N5 C76 C75 2.9(7) . . . . ?
C72 C73 C74 C75 4.4(7) . . . . ?
C72 C73 C74 C77 -173.3(5) . . . . ?
C73 C74 C75 C76 -1.9(7) . . . . ?
C73 C74 C77 C78 30.8(8) . . . . ?
C73 C74 C77 C82 -149.6(6) . . . . ?
C74 C75 C76 N5 -1.8(7) . . . . ?
C74 C77 C78 C79 177.9(5) . . . . ?
C74 C77 C82 C81 -178.0(6) . . . . ?
C75 C74 C77 C78 -146.9(5) . . . . ?
C75 C74 C77 C82 32.8(8) . . . . ?
C76 N5 C71 C69 -153.7(4) . . . . ?
C76 N5 C72 C73 -0.3(7) . . . . ?
C77 C74 C75 C76 176.0(5) . . . . ?
C77 C78 C79 C80 1.8(10) . . . . ?
C78 C77 C82 C81 1.6(9) . . . . ?
C78 C79 C80 O5 -177.8(6) . . . . ?
C78 C79 C80 C81 -1.5(11) . . . . ?
C79 C80 C81 C82 1.2(11) . . . . ?
C80 O5 C83 C84 -177.1(7) . . . . ?
C80 C81 C82 C77 -1.3(11) . . . . ?
C82 C77 C78 C79 -1.8(9) . . . . ?
C83 O5 C80 C79 161.2(7) . . . . ?
C83 O5 C80 C81 -15.1(11) . . . . ?
C84 O6 C85 O7 -8.4(18) . . . . ?
C84 O6 C85 C86 177.2(10) . . . . ?
C85 O6 C84 C83 -169.1(10) . . . . ?
C85 C86 C91 C90 179.5(11) . . . . ?
C85 C86 C87 C88 -179.6(10) . . . . ?
C86 C91 C90 C89 0.0 . . . . ?
C86 C91 C90 C96 -166.5(12) . . . . ?
C91 C86 C87 C88 0.0 . . . . ?
C91 C90 C89 C88 0.0 . . . . ?
C91 C90 C96 C97 -139(2) . . . . ?
C91 C90 C96 C98 90(2) . . . . ?
C91 C90 C96 C99 -24(2) . . . . ?
C90 C89 C88 C87 0.0 . . . . ?
C90 C89 C88 C92 178.2(13) . . . . ?
C89 C90 C96 C97 57(3) . . . . ?
C89 C90 C96 C98 -74(2) . . . . ?
C89 C90 C96 C99 172.0(19) . . . . ?
C89 C88 C87 C86 0.0 . . . . ?
C89 C88 C92 C93 82(2) . . . . ?
C89 C88 C92 C94 178.7(19) . . . . ?
C89 C88 C92 C95 -61(2) . . . . ?
C87 C86 C91 C90 0.0 . . . . ?
C87 C88 C92 C93 -100(2) . . . . ?
C87 C88 C92 C94 -3(3) . . . . ?
C87 C88 C92 C95 117.2(19) . . . . ?
C92 C88 C87 C86 -178.0(14) . . . . ?
C96 C90 C89 C88 162.4(15) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
