# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_cx1195c
_database_code_depnum_ccdc_archive 'CCDC 1858887'
loop_
_audit_author_name
_audit_author_address
'Charlotte Stern'
;Zhejiang University
China
;
_audit_update_record             
;
2018-07-28 deposited with the CCDC.	2019-04-11 downloaded from the CCDC.
;
_audit_creation_date             2018-03-19
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        cage-tfa
_chemical_formula_moiety         'C39 H30 N6, 3(C2 F3 O2)'
_chemical_formula_sum            'C45 H30 F9 N6 O6'
_chemical_formula_weight         921.75
_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 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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           11
_space_group_name_H-M_alt        'P 1 21/m 1'
_space_group_name_Hall           '-P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x, -y-1/2, z'

_cell_length_a                   13.6264(5)
_cell_length_b                   30.4112(12)
_cell_length_c                   14.0126(5)
_cell_angle_alpha                90
_cell_angle_beta                 100.631(2)
_cell_angle_gamma                90
_cell_volume                     5707.1(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9941
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      63.639
_cell_measurement_theta_min      2.906
_shelx_estimated_absorpt_T_max   0.943
_shelx_estimated_absorpt_T_min   0.835
_exptl_absorpt_coefficient_mu    0.800
_exptl_absorpt_correction_T_max  0.7524
_exptl_absorpt_correction_T_min  0.6812
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0820 before and 0.0450 after correction. The Ratio of minimum to maximum transmission is 0.9054. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.073
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       tabular
_exptl_crystal_F_000             1884
_exptl_crystal_recrystallization_method 
'The material was recrystallised from --- by as supplied'
_exptl_crystal_size_max          0.234
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.074
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0274
_diffrn_reflns_av_unetI/netI     0.0266
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            30865
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        63.815
_diffrn_reflns_theta_max         63.815
_diffrn_reflns_theta_min         2.906
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker Kappa APEX CCD area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'MX optics'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   microsource
_diffrn_standards_number         .
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7945
_reflns_number_total             9551
_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       'SAINT V8.38A (?, 2016)'
_computing_data_collection       'APEX2 V2014.11-0 (Bruker, 2014)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.947
_refine_diff_density_min         -0.893
_refine_diff_density_rms         0.099
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.644
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     708
_refine_ls_number_reflns         9551
_refine_ls_number_restraints     379
_refine_ls_R_factor_all          0.1155
_refine_ls_R_factor_gt           0.1063
_refine_ls_restrained_S_all      1.827
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3529
_refine_ls_wR_factor_ref         0.3680
_refine_special_details          
'Distance restraints were imposed on the disordered anions as well as restraints on similar amplitudes separated by less than 1.7 Ang.'
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 F7A-F8A \\sim F8A-F9A \\sim F7A-F9A \\sim F7-F8 \\sim F8-F9 \\sim F7-F9 \\sim
F6-F5 \\sim F6-F4 \\sim F5-F4 ~
 F4A-F5A \\sim F5A-F6A \\sim F4A-F6A
 with sigma of 0.01
 C51A-F4A \\sim C51A-F5A \\sim C51A-F6A \\sim C51-F6 \\sim C51-F5 \\sim C51-F4
 with sigma of 0.01
 C52-C51 \\sim C52A-C51A
 with sigma of 0.01
 F4-C52 \\sim F6-C52 \\sim F5-C52 \\sim F6A-C52A \\sim F4A-C52A \\sim F5A-C52A
\\sim C54-F9 \\sim C54-F8 ~
 C54-F7
 with sigma of 0.01
 O3A-C51A \\sim O4A-C51A \\sim O6-C53 \\sim O5-C53 \\sim O4-C51 \\sim O3-C51
 with sigma of 0.01
 O4A-C52A \\sim O5-C54 \\sim O3A-C52A \\sim O6-C54
 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
C52A \\sim F4A \\sim F5A \\sim F6A \\sim C51A \\sim O3A \\sim O4A \\sim F6
\\sim F4 \\sim C52 \\sim F5 \\sim C51 \\sim O3 \\sim O4 \\sim F7A \\sim F7
\\sim F9A \\sim F9 \\sim F8A \\sim F8: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02
4. Others
 Sof(F5A)=Sof(F4A)=Sof(C52A)=Sof(F6A)=Sof(C51A)=Sof(O3A)=Sof(O4A)=1-FVAR(1)
 Sof(F4)=Sof(F5)=Sof(F6)=Sof(O3)=Sof(O4)=Sof(C51)=Sof(C52)=FVAR(1)
 Sof(F7A)=Sof(F8A)=Sof(F9A)=1-FVAR(2)
 Sof(F7)=Sof(F8)=Sof(F9)=FVAR(2)
 Fixed Sof: H13A(0.5) H13B(0.5) H20A(0.5) H20B(0.5)
5.a Secondary CH2 refined with riding coordinates:
 C13(H13A,H13B), C20(H20A,H20B), C33(H33A,H33B), C44(H44A,H44B)
5.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C7(H7), C10(H10), C11(H11), C14(H14), C15(H15),
 C18(H18), C19(H19), C22(H22), C23(H23), C28(H28), C29(H29), C31(H31), C32(H32),
  C34(H34), C35(H35), C37(H37), C38(H38), C40(H40), C41(H41), C42(H42), C43(H43)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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
N1 N 0.3563(3) 0.250000 0.8794(2) 0.0314(7) Uani 1 2 d S T P . .
N2 N 0.5086(2) 0.21113(7) 0.89014(18) 0.0330(6) Uani 1 1 d . . . . .
N3 N 0.1468(3) 0.250000 0.0717(2) 0.0342(8) Uani 1 2 d S T P . .
N4 N 0.2991(2) 0.28904(8) 0.10237(18) 0.0360(6) Uani 1 1 d . . . . .
N5 N 0.9585(3) 0.250000 0.7639(2) 0.0360(8) Uani 1 2 d S T P . .
N6 N 0.8170(3) 0.250000 0.2579(3) 0.0454(10) Uani 1 2 d S T P . .
N7 N 0.0157(2) 0.45374(8) 0.22947(19) 0.0413(7) Uani 1 1 d . . . . .
N8 N 0.1544(2) 0.45561(8) 0.73587(17) 0.0347(6) Uani 1 1 d . . . . .
C1 C 0.4093(2) 0.21298(9) 0.8825(2) 0.0301(6) Uani 1 1 d . . . . .
C2 C 0.3538(2) 0.17085(10) 0.8768(2) 0.0324(6) Uani 1 1 d . . . . .
C3 C 0.4038(3) 0.13093(11) 0.8843(3) 0.0431(8) Uani 1 1 d . . . . .
H3 H 0.474681 0.130347 0.895592 0.052 Uiso 1 1 calc R . . . .
C4 C 0.3502(3) 0.09175(11) 0.8753(3) 0.0442(8) Uani 1 1 d . . . . .
H4 H 0.385073 0.064545 0.879996 0.053 Uiso 1 1 calc R . . . .
C5 C 0.2480(2) 0.09183(10) 0.8597(2) 0.0343(7) Uani 1 1 d . . . . .
C6 C 0.1966(3) 0.13190(10) 0.8556(2) 0.0372(7) Uani 1 1 d . . . . .
H6 H 0.125838 0.132263 0.847471 0.045 Uiso 1 1 calc R . . . .
C7 C 0.2498(2) 0.17097(10) 0.8634(2) 0.0355(7) Uani 1 1 d . . . . .
H7 H 0.215030 0.198176 0.859620 0.043 Uiso 1 1 calc R . . . .
C8 C 0.5545(3) 0.250000 0.8948(3) 0.0320(9) Uani 1 2 d S T P . .
C9 C 0.6638(3) 0.250000 0.9014(3) 0.0327(9) Uani 1 2 d S T P . .
C10 C 0.7152(3) 0.21055(10) 0.9028(2) 0.0373(7) Uani 1 1 d . . . . .
H10 H 0.680888 0.183535 0.905986 0.045 Uiso 1 1 calc R . . . .
C11 C 0.8159(3) 0.21036(10) 0.8997(2) 0.0382(7) Uani 1 1 d . . . . .
H11 H 0.850718 0.183245 0.900663 0.046 Uiso 1 1 calc R . . . .
C12 C 0.8668(3) 0.250000 0.8951(3) 0.0323(9) Uani 1 2 d S T P . .
C13 C 0.9701(3) 0.250000 0.8721(3) 0.0366(9) Uani 1 2 d S T P . .
H13A H 1.007257 0.276435 0.899802 0.044 Uiso 0.5 1 calc R . . . .
H13B H 1.007257 0.223565 0.899802 0.044 Uiso 0.5 1 calc R . . . .
C14 C 0.9468(3) 0.28859(11) 0.7151(2) 0.0427(8) Uani 1 1 d . . . . .
H14 H 0.955340 0.315535 0.749920 0.051 Uiso 1 1 calc R . . . .
C15 C 0.9228(3) 0.28907(11) 0.6158(2) 0.0416(8) Uani 1 1 d . . . . .
H15 H 0.914584 0.316307 0.582115 0.050 Uiso 1 1 calc R . . . .
C16 C 0.9103(4) 0.250000 0.5645(3) 0.0424(11) Uani 1 2 d S T P . .
C17 C 0.8791(4) 0.250000 0.4563(3) 0.0436(11) Uani 1 2 d S T P . .
C18 C 0.8607(3) 0.28933(11) 0.4043(3) 0.0482(9) Uani 1 1 d . . . . .
H18 H 0.869207 0.316661 0.437590 0.058 Uiso 1 1 calc R . . . .
C19 C 0.8306(3) 0.28861(12) 0.3062(3) 0.0488(9) Uani 1 1 d . . . . .
H19 H 0.819031 0.315477 0.271319 0.059 Uiso 1 1 calc R . . . .
C20 C 0.7752(4) 0.250000 0.1521(3) 0.0467(12) Uani 1 2 d S T P . .
H20A H 0.797995 0.223589 0.121057 0.056 Uiso 0.5 1 calc R . . . .
H20B H 0.797995 0.276411 0.121058 0.056 Uiso 0.5 1 calc R . . . .
C21 C 0.6616(4) 0.250000 0.1397(3) 0.0410(10) Uani 1 2 d S T P . .
C22 C 0.6103(3) 0.28955(11) 0.1348(2) 0.0449(8) Uani 1 1 d . . . . .
H22 H 0.645630 0.316570 0.137261 0.054 Uiso 1 1 calc R . . . .
C23 C 0.5084(3) 0.28962(10) 0.1263(2) 0.0413(8) Uani 1 1 d . . . . .
H23 H 0.473366 0.316734 0.123919 0.050 Uiso 1 1 calc R . . . .
C24 C 0.4558(4) 0.250000 0.1211(3) 0.0381(10) Uani 1 2 d S T P . .
C25 C 0.3461(3) 0.250000 0.1077(3) 0.0335(9) Uani 1 2 d S T P . .
C26 C 0.2001(2) 0.28698(9) 0.08470(19) 0.0314(7) Uani 1 1 d . . . . .
C27 C 0.1447(3) 0.32911(10) 0.0837(2) 0.0352(7) Uani 1 1 d . . . . .
C28 C 0.1955(3) 0.36883(10) 0.0875(2) 0.0394(7) Uani 1 1 d . . . . .
H28 H 0.264820 0.369467 0.085501 0.047 Uiso 1 1 calc R . . . .
C29 C 0.1431(3) 0.40784(10) 0.0942(2) 0.0415(8) Uani 1 1 d . . . . .
H29 H 0.177038 0.435216 0.096499 0.050 Uiso 1 1 calc R . . . .
C30 C 0.0430(3) 0.40702(10) 0.0975(2) 0.0390(7) Uani 1 1 d . . . . .
C31 C -0.0085(3) 0.36772(10) 0.0898(2) 0.0403(7) Uani 1 1 d . . . . .
H31 H -0.078245 0.367465 0.089471 0.048 Uiso 1 1 calc R . . . .
C32 C 0.0421(3) 0.32844(10) 0.0826(2) 0.0380(7) Uani 1 1 d . . . . .
H32 H 0.006874 0.301320 0.076880 0.046 Uiso 1 1 calc R . . . .
C33 C -0.0084(3) 0.44878(11) 0.1211(2) 0.0454(8) Uani 1 1 d . . . . .
H33A H 0.016630 0.474396 0.089120 0.054 Uiso 1 1 calc R . . . .
H33B H -0.081442 0.446515 0.098509 0.054 Uiso 1 1 calc R . . . .
C34 C -0.0335(3) 0.42898(14) 0.2850(3) 0.0512(9) Uani 1 1 d . . . . .
H34 H -0.086303 0.410383 0.255051 0.061 Uiso 1 1 calc R . . . .
C35 C -0.0083(3) 0.43032(13) 0.3835(3) 0.0504(9) Uani 1 1 d . . . . .
H35 H -0.044840 0.413157 0.421607 0.060 Uiso 1 1 calc R . . . .
C36 C 0.0701(3) 0.45647(10) 0.4292(2) 0.0369(7) Uani 1 1 d . . . . .
C37 C 0.1198(3) 0.48122(11) 0.3706(2) 0.0493(9) Uani 1 1 d . . . . .
H37 H 0.173386 0.499735 0.399211 0.059 Uiso 1 1 calc R . . . .
C38 C 0.0925(3) 0.47931(10) 0.2714(2) 0.0472(9) Uani 1 1 d . . . . .
H38 H 0.128012 0.496172 0.231888 0.057 Uiso 1 1 calc R . . . .
C39 C 0.0995(3) 0.45707(10) 0.5367(2) 0.0364(7) Uani 1 1 d . . . . .
C40 C 0.0406(3) 0.43570(12) 0.5946(2) 0.0444(8) Uani 1 1 d . . . . .
H40 H -0.019484 0.421462 0.565351 0.053 Uiso 1 1 calc R . . . .
C41 C 0.0702(3) 0.43543(11) 0.6934(2) 0.0421(8) Uani 1 1 d . . . . .
H41 H 0.030418 0.420729 0.732479 0.050 Uiso 1 1 calc R . . . .
C42 C 0.2106(3) 0.47703(12) 0.6836(2) 0.0444(8) Uani 1 1 d . . . . .
H42 H 0.269512 0.491588 0.714874 0.053 Uiso 1 1 calc R . . . .
C43 C 0.1836(3) 0.47824(12) 0.5826(2) 0.0467(8) Uani 1 1 d . . . . .
H43 H 0.223799 0.493892 0.545495 0.056 Uiso 1 1 calc R . . . .
C44 C 0.1891(3) 0.45022(10) 0.8432(2) 0.0370(7) Uani 1 1 d . . . . .
H44A H 0.130974 0.448906 0.876409 0.044 Uiso 1 1 calc R . . . .
H44B H 0.231354 0.475475 0.869654 0.044 Uiso 1 1 calc R . . . .
F1 F 0.7766(3) 0.40111(14) 0.9392(3) 0.1057(12) Uani 1 1 d . . . . .
F2 F 0.7454(2) 0.38584(12) 0.7941(3) 0.1117(13) Uani 1 1 d . . . . .
F3 F 0.7565(2) 0.45313(11) 0.8270(4) 0.137(2) Uani 1 1 d . . . . .
O1 O 0.9423(2) 0.37786(8) 0.82921(17) 0.0470(6) Uani 1 1 d . . . . .
O2 O 0.9557(2) 0.44785(8) 0.88142(17) 0.0478(6) Uani 1 1 d . . . . .
C49 C 0.9101(3) 0.41340(11) 0.8548(2) 0.0420(8) Uani 1 1 d . . . . .
C50 C 0.7982(3) 0.41545(14) 0.8568(4) 0.0628(11) Uani 1 1 d . . . . .
F4 F 0.5575(4) 0.39377(16) 0.1593(6) 0.135(2) Uani 0.726(5) 1 d D U . A 1
F5 F 0.5886(7) 0.4234(4) 0.0390(5) 0.218(4) Uani 0.726(5) 1 d D U . A 1
F6 F 0.5834(5) 0.45892(18) 0.1650(7) 0.160(3) Uani 0.726(5) 1 d D U . A 1
O3 O 0.7658(2) 0.37687(8) 0.1769(2) 0.0328(7) Uani 0.726(5) 1 d D U . A 1
O4 O 0.7643(3) 0.45049(9) 0.1658(2) 0.0477(9) Uani 0.726(5) 1 d D U . A 1
C51 C 0.7277(5) 0.41382(13) 0.1688(4) 0.0518(14) Uani 0.726(5) 1 d D U . A 1
C52 C 0.6247(7) 0.4217(2) 0.1363(6) 0.128(2) Uani 0.726(5) 1 d D U . A 1
F7 F 0.696(3) 0.3273(5) 0.523(3) 0.221(8) Uani 0.173(15) 1 d D U . B 1
F8 F 0.619(3) 0.3782(13) 0.573(3) 0.240(9) Uani 0.173(15) 1 d D U . B 1
F9 F 0.608(3) 0.3684(14) 0.4259(19) 0.230(8) Uani 0.173(15) 1 d D U . B 1
O5 O 0.8439(2) 0.38220(10) 0.50887(18) 0.0582(7) Uani 1 1 d D . . . .
O6 O 0.7479(4) 0.43960(12) 0.5351(3) 0.0967(12) Uani 1 1 d D . . . .
C53 C 0.7667(3) 0.40136(14) 0.5173(3) 0.0643(11) Uani 1 1 d D . . . .
C54 C 0.6784(7) 0.3708(3) 0.5077(10) 0.153(4) Uani 1 1 d D . . . .
F5A F 0.7225(8) 0.4162(4) 0.1268(12) 0.125(4) Uani 0.274(5) 1 d D U . A 2
F4A F 0.5988(8) 0.3872(3) 0.0417(8) 0.118(4) Uani 0.274(5) 1 d D U . A 2
C52A C 0.6217(9) 0.4151(3) 0.1159(9) 0.120(3) Uani 0.274(5) 1 d D U . A 2
F6A F 0.6001(10) 0.4537(3) 0.0653(11) 0.123(4) Uani 0.274(5) 1 d D U . A 2
C51A C 0.5814(15) 0.4108(4) 0.2017(10) 0.119(4) Uani 0.274(5) 1 d D U . A 2
O3A O 0.5962(9) 0.3792(4) 0.2547(9) 0.088(4) Uani 0.274(5) 1 d D U . A 2
O4A O 0.5940(12) 0.4425(5) 0.2592(12) 0.115(4) Uani 0.274(5) 1 d D U . A 2
F7A F 0.6934(7) 0.3351(3) 0.5491(9) 0.264(6) Uani 0.827(15) 1 d D U . B 2
F8A F 0.5944(5) 0.3872(3) 0.5067(11) 0.227(5) Uani 0.827(15) 1 d D U . B 2
F9A F 0.6642(6) 0.3554(3) 0.4068(7) 0.216(5) Uani 0.827(15) 1 d D U . 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
N1 C1 1.334(4) 4_565 ?
N1 C1 1.334(3) . ?
N2 C1 1.338(4) . ?
N2 C8 1.333(3) . ?
N3 C26 1.333(4) 4_565 ?
N3 C26 1.333(4) . ?
N4 C25 1.344(3) . ?
N4 C26 1.327(4) . ?
N5 C13 1.495(5) . ?
N5 C14 1.353(4) . ?
N5 C14 1.353(4) 4_565 ?
N6 C19 1.351(4) 4_565 ?
N6 C19 1.351(4) . ?
N6 C20 1.487(6) . ?
N7 C33 1.501(4) . ?
N7 C34 1.347(5) . ?
N7 C38 1.348(5) . ?
N8 C41 1.340(5) . ?
N8 C42 1.325(5) . ?
N8 C44 1.500(4) . ?
C1 C2 1.483(4) . ?
C2 C3 1.387(4) . ?
C2 C7 1.394(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.391(5) . ?
C4 H4 0.9500 . ?
C4 C5 1.369(5) . ?
C5 C6 1.402(4) . ?
C5 C44 1.505(4) 4_565 ?
C6 H6 0.9500 . ?
C6 C7 1.386(4) . ?
C7 H7 0.9500 . ?
C8 C9 1.476(6) . ?
C9 C10 1.387(4) . ?
C9 C10 1.387(4) 4_565 ?
C10 H10 0.9500 . ?
C10 C11 1.382(5) . ?
C11 H11 0.9500 . ?
C11 C12 1.398(4) . ?
C12 C13 1.500(6) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 H14 0.9500 . ?
C14 C15 1.369(5) . ?
C15 H15 0.9500 . ?
C15 C16 1.383(4) . ?
C16 C17 1.497(6) . ?
C17 C18 1.399(4) . ?
C17 C18 1.399(4) 4_565 ?
C18 H18 0.9500 . ?
C18 C19 1.360(5) . ?
C19 H19 0.9500 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C21 1.526(7) . ?
C21 C22 1.387(4) . ?
C21 C22 1.387(4) 4_565 ?
C22 H22 0.9500 . ?
C22 C23 1.372(5) . ?
C23 H23 0.9500 . ?
C23 C24 1.397(4) . ?
C24 C25 1.473(7) . ?
C26 C27 1.486(4) . ?
C27 C28 1.388(5) . ?
C27 C32 1.396(5) . ?
C28 H28 0.9500 . ?
C28 C29 1.397(5) . ?
C29 H29 0.9500 . ?
C29 C30 1.374(5) . ?
C30 C31 1.380(5) . ?
C30 C33 1.515(4) . ?
C31 H31 0.9500 . ?
C31 C32 1.392(4) . ?
C32 H32 0.9500 . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 H34 0.9500 . ?
C34 C35 1.360(5) . ?
C35 H35 0.9500 . ?
C35 C36 1.390(5) . ?
C36 C37 1.380(5) . ?
C36 C39 1.485(4) . ?
C37 H37 0.9500 . ?
C37 C38 1.373(5) . ?
C38 H38 0.9500 . ?
C39 C40 1.401(5) . ?
C39 C43 1.367(5) . ?
C40 H40 0.9500 . ?
C40 C41 1.370(5) . ?
C41 H41 0.9500 . ?
C42 H42 0.9500 . ?
C42 C43 1.395(5) . ?
C43 H43 0.9500 . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
F1 C50 1.317(6) . ?
F2 C50 1.367(6) . ?
F3 C50 1.313(5) . ?
O1 C49 1.244(4) . ?
O2 C49 1.240(4) . ?
C49 C50 1.531(6) . ?
F4 C52 1.331(8) . ?
F5 C52 1.362(8) . ?
F6 C52 1.359(8) . ?
O3 C51 1.235(5) . ?
O4 C51 1.225(5) . ?
C51 C52 1.413(11) . ?
F7 C54 1.355(9) . ?
F8 C54 1.351(9) . ?
F9 C54 1.351(9) . ?
O5 C53 1.228(5) . ?
O6 C53 1.226(5) . ?
C53 C54 1.506(10) . ?
C54 F7A 1.231(14) . ?
C54 F8A 1.245(10) . ?
C54 F9A 1.469(16) . ?
F5A C52A 1.354(9) . ?
F4A C52A 1.334(8) . ?
C52A F6A 1.375(8) . ?
C52A C51A 1.416(13) . ?
C51A O3A 1.208(8) . ?
C51A O4A 1.248(8) . ?

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 N1 C1 115.1(4) 4_565 . ?
C8 N2 C1 115.1(3) . . ?
C26 N3 C26 115.0(4) . 4_565 ?
C26 N4 C25 115.2(3) . . ?
C14 N5 C13 119.58(19) . . ?
C14 N5 C13 119.58(19) 4_565 . ?
C14 N5 C14 120.3(4) 4_565 . ?
C19 N6 C19 120.7(4) . 4_565 ?
C19 N6 C20 119.4(2) . . ?
C19 N6 C20 119.4(2) 4_565 . ?
C34 N7 C33 119.3(3) . . ?
C34 N7 C38 120.0(3) . . ?
C38 N7 C33 120.4(3) . . ?
C41 N8 C44 118.7(3) . . ?
C42 N8 C41 121.0(3) . . ?
C42 N8 C44 120.1(3) . . ?
N1 C1 N2 124.9(3) . . ?
N1 C1 C2 117.3(3) . . ?
N2 C1 C2 117.8(2) . . ?
C3 C2 C1 120.9(3) . . ?
C3 C2 C7 119.0(3) . . ?
C7 C2 C1 120.1(3) . . ?
C2 C3 H3 120.0 . . ?
C2 C3 C4 120.1(3) . . ?
C4 C3 H3 120.0 . . ?
C3 C4 H4 119.5 . . ?
C5 C4 C3 120.9(3) . . ?
C5 C4 H4 119.5 . . ?
C4 C5 C6 119.6(3) . . ?
C4 C5 C44 121.4(3) . 4_565 ?
C6 C5 C44 118.9(3) . 4_565 ?
C5 C6 H6 120.3 . . ?
C7 C6 C5 119.5(3) . . ?
C7 C6 H6 120.3 . . ?
C2 C7 H7 119.6 . . ?
C6 C7 C2 120.8(3) . . ?
C6 C7 H7 119.6 . . ?
N2 C8 N2 124.9(4) . 4_565 ?
N2 C8 C9 117.5(2) 4_565 . ?
N2 C8 C9 117.5(2) . . ?
C10 C9 C8 120.1(2) 4_565 . ?
C10 C9 C8 120.1(2) . . ?
C10 C9 C10 119.8(4) . 4_565 ?
C9 C10 H10 119.9 . . ?
C11 C10 C9 120.3(3) . . ?
C11 C10 H10 119.9 . . ?
C10 C11 H11 119.9 . . ?
C10 C11 C12 120.1(3) . . ?
C12 C11 H11 119.9 . . ?
C11 C12 C11 119.1(4) 4_565 . ?
C11 C12 C13 120.2(2) . . ?
C11 C12 C13 120.2(2) 4_565 . ?
N5 C13 C12 106.8(3) . . ?
N5 C13 H13A 110.4 . . ?
N5 C13 H13B 110.4 . . ?
C12 C13 H13A 110.4 . . ?
C12 C13 H13B 110.4 . . ?
H13A C13 H13B 108.6 . . ?
N5 C14 H14 119.8 . . ?
N5 C14 C15 120.5(3) . . ?
C15 C14 H14 119.8 . . ?
C14 C15 H15 119.9 . . ?
C14 C15 C16 120.2(3) . . ?
C16 C15 H15 119.9 . . ?
C15 C16 C15 118.4(4) 4_565 . ?
C15 C16 C17 120.7(2) 4_565 . ?
C15 C16 C17 120.7(2) . . ?
C18 C17 C16 121.2(2) 4_565 . ?
C18 C17 C16 121.2(2) . . ?
C18 C17 C18 117.5(4) 4_565 . ?
C17 C18 H18 119.9 . . ?
C19 C18 C17 120.3(3) . . ?
C19 C18 H18 119.9 . . ?
N6 C19 C18 120.5(3) . . ?
N6 C19 H19 119.7 . . ?
C18 C19 H19 119.7 . . ?
N6 C20 H20A 110.1 . . ?
N6 C20 H20B 110.1 . . ?
N6 C20 C21 107.9(4) . . ?
H20A C20 H20B 108.4 . . ?
C21 C20 H20A 110.1 . . ?
C21 C20 H20B 110.1 . . ?
C22 C21 C20 119.8(2) . . ?
C22 C21 C20 119.8(2) 4_565 . ?
C22 C21 C22 120.3(5) . 4_565 ?
C21 C22 H22 120.0 . . ?
C23 C22 C21 119.9(3) . . ?
C23 C22 H22 120.0 . . ?
C22 C23 H23 119.9 . . ?
C22 C23 C24 120.3(3) . . ?
C24 C23 H23 119.9 . . ?
C23 C24 C23 119.3(4) 4_565 . ?
C23 C24 C25 120.4(2) . . ?
C23 C24 C25 120.4(2) 4_565 . ?
N4 C25 N4 124.0(4) 4_565 . ?
N4 C25 C24 118.0(2) 4_565 . ?
N4 C25 C24 118.0(2) . . ?
N3 C26 C27 117.5(3) . . ?
N4 C26 N3 125.1(3) . . ?
N4 C26 C27 117.3(3) . . ?
C28 C27 C26 120.1(3) . . ?
C28 C27 C32 120.3(3) . . ?
C32 C27 C26 119.6(3) . . ?
C27 C28 H28 120.5 . . ?
C27 C28 C29 118.9(3) . . ?
C29 C28 H28 120.5 . . ?
C28 C29 H29 119.7 . . ?
C30 C29 C28 120.7(3) . . ?
C30 C29 H29 119.7 . . ?
C29 C30 C31 120.4(3) . . ?
C29 C30 C33 119.6(3) . . ?
C31 C30 C33 119.7(3) . . ?
C30 C31 H31 120.1 . . ?
C30 C31 C32 119.9(3) . . ?
C32 C31 H31 120.1 . . ?
C27 C32 H32 120.2 . . ?
C31 C32 C27 119.7(3) . . ?
C31 C32 H32 120.2 . . ?
N7 C33 C30 106.4(2) . . ?
N7 C33 H33A 110.5 . . ?
N7 C33 H33B 110.5 . . ?
C30 C33 H33A 110.5 . . ?
C30 C33 H33B 110.5 . . ?
H33A C33 H33B 108.6 . . ?
N7 C34 H34 119.7 . . ?
N7 C34 C35 120.7(4) . . ?
C35 C34 H34 119.7 . . ?
C34 C35 H35 119.6 . . ?
C34 C35 C36 120.9(3) . . ?
C36 C35 H35 119.6 . . ?
C35 C36 C39 121.0(3) . . ?
C37 C36 C35 117.3(3) . . ?
C37 C36 C39 121.7(3) . . ?
C36 C37 H37 119.7 . . ?
C38 C37 C36 120.5(4) . . ?
C38 C37 H37 119.7 . . ?
N7 C38 C37 120.6(3) . . ?
N7 C38 H38 119.7 . . ?
C37 C38 H38 119.7 . . ?
C40 C39 C36 120.3(3) . . ?
C43 C39 C36 122.0(3) . . ?
C43 C39 C40 117.7(3) . . ?
C39 C40 H40 120.2 . . ?
C41 C40 C39 119.7(3) . . ?
C41 C40 H40 120.2 . . ?
N8 C41 C40 120.9(3) . . ?
N8 C41 H41 119.5 . . ?
C40 C41 H41 119.5 . . ?
N8 C42 H42 119.9 . . ?
N8 C42 C43 120.2(3) . . ?
C43 C42 H42 119.9 . . ?
C39 C43 C42 120.4(3) . . ?
C39 C43 H43 119.8 . . ?
C42 C43 H43 119.8 . . ?
N8 C44 C5 107.9(2) . 4_565 ?
N8 C44 H44A 110.1 . . ?
N8 C44 H44B 110.1 . . ?
C5 C44 H44A 110.1 4_565 . ?
C5 C44 H44B 110.1 4_565 . ?
H44A C44 H44B 108.4 . . ?
O1 C49 C50 116.5(3) . . ?
O2 C49 O1 129.5(3) . . ?
O2 C49 C50 113.9(3) . . ?
F1 C50 F2 99.8(4) . . ?
F1 C50 C49 112.8(4) . . ?
F2 C50 C49 111.6(4) . . ?
F3 C50 F1 114.5(5) . . ?
F3 C50 F2 103.0(4) . . ?
F3 C50 C49 113.8(3) . . ?
O3 C51 C52 124.0(5) . . ?
O4 C51 O3 131.6(6) . . ?
O4 C51 C52 102.8(5) . . ?
F4 C52 F5 97.5(7) . . ?
F4 C52 F6 96.8(6) . . ?
F4 C52 C51 120.0(6) . . ?
F5 C52 C51 118.9(7) . . ?
F6 C52 F5 99.9(7) . . ?
F6 C52 C51 119.1(6) . . ?
O5 C53 C54 112.5(4) . . ?
O6 C53 O5 133.2(5) . . ?
O6 C53 C54 114.2(4) . . ?
F7 C54 C53 118(2) . . ?
F8 C54 F7 99.6(9) . . ?
F8 C54 F9 99.5(9) . . ?
F8 C54 C53 114.1(18) . . ?
F9 C54 F7 99.1(9) . . ?
F9 C54 C53 122(2) . . ?
F7A C54 C53 116.2(9) . . ?
F7A C54 F8A 115.5(11) . . ?
F7A C54 F9A 98.8(7) . . ?
F8A C54 C53 118.1(7) . . ?
F8A C54 F9A 99.2(10) . . ?
F9A C54 C53 104.1(9) . . ?
F5A C52A F6A 98.8(8) . . ?
F5A C52A C51A 116.8(7) . . ?
F4A C52A F5A 101.0(8) . . ?
F4A C52A F6A 98.2(7) . . ?
F4A C52A C51A 122.1(8) . . ?
F6A C52A C51A 115.9(8) . . ?
O3A C51A C52A 123.3(10) . . ?
O3A C51A O4A 103.2(15) . . ?
O4A C51A C52A 116.6(10) . . ?

_smtbx_masks_special_details     
;
The solvent masking procedure as implemented in Olex2 was used to remove the
electronic contribution of solvent molecules from the refinement.  As the exact
solvent content is not known, only the atoms used in the refinement model are
reported in the formula here.

Total solvent accessible volume / cell = 1871.5 Ang³ [32.7%]
Total electron count / cell = 388.9
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.500 -0.372 0.500 1871.5 388.9 ?

_olex2_date_sample_data_collection 2018-03-16
_olex2_date_sample_submission    2018-01-24
_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems'
_olex2_exptl_crystal_mounting_method 
'The crystal was mounted on a MITIGEN holder in Paratone oil'
_olex2_submission_original_sample_id cx1195c
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_cx1228_sq
_database_code_depnum_ccdc_archive 'CCDC 1858888'
loop_
_audit_author_name
_audit_author_address
'Charlotte Stern'
;Zhejiang University
China
;
_audit_update_record             
;
2018-07-28 deposited with the CCDC.	2019-04-11 downloaded from the CCDC.
;
_audit_creation_date             2018-04-09
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.04.03 svn.r3497 for OlexSys, GUI svn.r5486)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        cage-pf6
_chemical_formula_moiety         'C78 H60 N12, 6(F6 P), 4(C2 H3 N)'
_chemical_formula_sum            'C86 H72 F36 N16 P6'
_chemical_formula_weight         2199.41
_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 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   13.9020(14)
_cell_length_b                   19.595(2)
_cell_length_c                   25.262(2)
_cell_angle_alpha                83.509(8)
_cell_angle_beta                 84.344(8)
_cell_angle_gamma                85.297(8)
_cell_volume                     6786.9(12)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2636
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      50.576
_cell_measurement_theta_min      3.536
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.525
_exptl_absorpt_correction_T_max  0.749954
_exptl_absorpt_correction_T_min  0.274707
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
 TWINABS-2012/1 (Bruker,2012) was used for absorption correction.

Final HKLF 4 output contains 25968 reflections, Rint = 0.1414
 (6170 with I > 3sig(I), Rint = 0.1202)
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.076
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             2228
_exptl_crystal_recrystallization_method 
'The material was recrystallised from --- by as supplied'
_exptl_crystal_size_max          0.366
_exptl_crystal_size_mid          0.208
_exptl_crystal_size_min          0.026
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     0.1522
_diffrn_reflns_Laue_measured_fraction_full 0.971
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            13490
_diffrn_reflns_point_group_measured_fraction_full 0.971
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_theta_full        50.834
_diffrn_reflns_theta_max         50.834
_diffrn_reflns_theta_min         1.767
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device_type  'Bruker Kappa APEX CCD area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'MX optics'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   microsource
_diffrn_standards_number         .
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9336
_reflns_number_total             13490
_reflns_special_details          
;
 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       'SAINT V8.38A (?, 2016)'
_computing_data_collection       'APEX2 V2014.11-0 (Bruker, 2014)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.891
_refine_diff_density_min         -0.899
_refine_diff_density_rms         0.179
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.011
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1302
_refine_ls_number_reflns         13490
_refine_ls_number_restraints     2049
_refine_ls_R_factor_all          0.2601
_refine_ls_R_factor_gt           0.2253
_refine_ls_restrained_S_all      1.899
_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          0.5065
_refine_ls_wR_factor_ref         0.5309
_refine_special_details          
;
Diffuse, disordered solvent molecules could not be adequately modeled.  The
 bypass procedure in Platon (Spek, 2009) was used to remove the electronic
 contribution from these solvents. The total potential solvent accessible void volume was 2524 Ang³ and the electron count / cell = 807. As the exact  solvent content is not known, the reported formula reflects only the atoms used in the refinement.   The enhanced rigid-bond restraint (SHELX keyword RIGU) was applied globally, (Acta Cryst. A68 (2012) 448-451) as well as restraints on similar amplitudes separated by less than 1.7 Ang. An ISOR restraint was imposed on N6 so that it would make it more isotropic.  The crystal under investigation was found to be non-merohedrally twinned. 
 The orientation matrices for the two components were identified using the 
 program Cell_Now (Sheldrick, 2005), and the data were processed using both 
 orientation matrices with SAINT, The exact twin matrix identified 
 by the integration program was found to be 
 ( -1.00035  0.00350 -0.00026 / -0.19461  1.00018 -0.16596 / 0.00008 -0.00192 -0.99983). 
 The second domain is rotated from first domain by 180 ° about the real 
 lattice b axis. The absorption correction was carried out using TWINABS 
 V2008/4 (Sheldrick, 2008) to create an hklf5 file which was used in all
 refinements; the structure was solved using direct methods with only the
 non-overlapping reflections of component 1. The twin fraction refined to a
 value of 0.310(4).
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.690(4)
 0.310(4)
2. 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
3. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02
Uanis(N6) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
5.a Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C19(H19A,H19B), C33(H33A,H33B), C44(H44A,H44B), C58(H58A,H58B),
 C69(H69A,H69B)
5.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C7(H7), C9(H9), C10(H10), C12(H12), C13(H13),
 C15(H15), C16(H16), C17(H17), C18(H18), C21(H21), C22(H22), C24(H24), C25(H25),
  C28(H28), C29(H29), C31(H31), C32(H32), C34(H34), C35(H35), C37(H37),
 C38(H38), C40(H40), C41(H41), C42(H42), C43(H43), C46(H46), C47(H47), C49(H49),
  C50(H50), C53(H53), C54(H54), C56(H56), C57(H57), C59(H59), C60(H60),
 C62(H62), C63(H63), C65(H65), C66(H66), C67(H67), C68(H68), C71(H71), C72(H72),
  C74(H74), C75(H75)
5.c Idealised Me refined as rotating group:
 C80(H80A,H80B,H80C), C82(H82A,H82B,H82C), C84(H84A,H84B,H84C), C86(H86A,H86B,
 H86C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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
N1 N 0.1129(10) 0.7086(8) 0.1950(6) 0.039(2) Uani 1 1 d . U . . .
N2 N 0.1084(11) 0.6097(9) 0.2595(6) 0.043(3) Uani 1 1 d . U . . .
N3 N 0.1272(12) 0.6014(9) 0.1641(6) 0.046(3) Uani 1 1 d . U . . .
N4 N 0.1548(12) 0.8427(9) 0.4377(6) 0.049(3) Uani 1 1 d . U . . .
N5 N 0.6378(14) 0.8683(11) 0.4860(7) 0.058(3) Uani 1 1 d . U . . .
N6 N 0.2832(11) 0.2694(8) 0.2608(5) 0.037(2) Uani 1 1 d . U . . .
N7 N 0.7775(12) 0.2947(10) 0.3004(7) 0.056(3) Uani 1 1 d . U . . .
N8 N 0.3130(13) 0.8096(9) -0.0598(6) 0.049(2) Uani 1 1 d . U . . .
N9 N 0.7898(13) 0.8539(10) -0.0152(6) 0.057(3) Uani 1 1 d . U . . .
N10 N 0.8548(14) 0.7446(9) 0.2544(6) 0.053(3) Uani 1 1 d . U . . .
N11 N 0.8551(13) 0.6429(9) 0.3129(6) 0.053(3) Uani 1 1 d . U . . .
N12 N 0.8805(12) 0.6396(9) 0.2183(6) 0.047(3) Uani 1 1 d . U . . .
C1 C 0.0998(13) 0.6787(11) 0.2457(7) 0.040(2) Uani 1 1 d . U . . .
C2 C 0.0861(14) 0.7172(10) 0.2962(7) 0.041(3) Uani 1 1 d . U . . .
C3 C 0.0763(14) 0.7896(11) 0.2839(7) 0.044(3) Uani 1 1 d . U . . .
H3 H 0.079255 0.809642 0.247778 0.053 Uiso 1 1 calc R . . . .
C4 C 0.0626(15) 0.8302(12) 0.3252(7) 0.049(3) Uani 1 1 d . U . . .
H4 H 0.051649 0.878740 0.318600 0.059 Uiso 1 1 calc R . . . .
C5 C 0.0650(15) 0.7990(11) 0.3752(7) 0.046(3) Uani 1 1 d . U . . .
C6 C 0.0756(15) 0.7219(11) 0.3839(8) 0.046(3) Uani 1 1 d . U . . .
H6 H 0.076734 0.697698 0.418648 0.055 Uiso 1 1 calc R . . . .
C7 C 0.0830(14) 0.6903(11) 0.3410(7) 0.041(3) Uani 1 1 d . U . . .
H7 H 0.086173 0.641440 0.345728 0.050 Uiso 1 1 calc R . . . .
C8 C 0.0516(14) 0.8367(11) 0.4228(7) 0.046(2) Uani 1 1 d . U . . .
H8A H 0.012851 0.811016 0.452337 0.055 Uiso 1 1 calc R . . . .
H8B H 0.018507 0.882833 0.414614 0.055 Uiso 1 1 calc R . . . .
C9 C 0.2188(16) 0.8767(13) 0.4043(8) 0.060(3) Uani 1 1 d . U . . .
H9 H 0.197309 0.898044 0.371477 0.071 Uiso 1 1 calc R . . . .
C10 C 0.3091(16) 0.8835(13) 0.4129(8) 0.059(3) Uani 1 1 d . U . . .
H10 H 0.352036 0.903295 0.384799 0.071 Uiso 1 1 calc R . . . .
C11 C 0.3452(16) 0.8601(13) 0.4665(8) 0.056(3) Uani 1 1 d . U . . .
C12 C 0.2777(16) 0.8275(13) 0.5005(8) 0.057(3) Uani 1 1 d . U . . .
H12 H 0.295637 0.806584 0.534200 0.068 Uiso 1 1 calc R . . . .
C13 C 0.1812(15) 0.8234(12) 0.4877(7) 0.052(3) Uani 1 1 d . U . . .
H13 H 0.134106 0.806685 0.514831 0.063 Uiso 1 1 calc R . . . .
C14 C 0.4399(16) 0.8634(12) 0.4753(8) 0.054(3) Uani 1 1 d . U . . .
C15 C 0.4933(16) 0.9229(13) 0.4557(8) 0.055(3) Uani 1 1 d . U . . .
H15 H 0.461918 0.962136 0.437279 0.066 Uiso 1 1 calc R . . . .
C16 C 0.6000(17) 0.9221(13) 0.4647(8) 0.059(3) Uani 1 1 d . U . . .
H16 H 0.635920 0.961364 0.454361 0.070 Uiso 1 1 calc R . . . .
C17 C 0.5904(17) 0.8127(14) 0.5049(8) 0.062(3) Uani 1 1 d . U . . .
H17 H 0.627116 0.773172 0.519408 0.074 Uiso 1 1 calc R . . . .
C18 C 0.4891(17) 0.8089(13) 0.5049(8) 0.061(3) Uani 1 1 d . U . . .
H18 H 0.456376 0.771583 0.523794 0.073 Uiso 1 1 calc R . . . .
C19 C 0.7407(16) 0.8632(13) 0.4838(8) 0.055(3) Uani 1 1 d . U . . .
H19A H 0.762588 0.836625 0.516710 0.066 Uiso 1 1 calc R . . . .
H19B H 0.765273 0.909599 0.480658 0.066 Uiso 1 1 calc R . . . .
C20 C 0.7773(17) 0.8275(12) 0.4363(8) 0.055(3) Uani 1 1 d . U . . .
C21 C 0.7887(17) 0.8633(13) 0.3849(8) 0.060(3) Uani 1 1 d . U . . .
H21 H 0.781536 0.912099 0.378970 0.072 Uiso 1 1 calc R . . . .
C22 C 0.8117(17) 0.8211(12) 0.3422(8) 0.055(3) Uani 1 1 d . U . . .
H22 H 0.816574 0.842877 0.306556 0.066 Uiso 1 1 calc R . . . .
C23 C 0.8263(17) 0.7551(12) 0.3495(7) 0.053(3) Uani 1 1 d . U . . .
C24 C 0.8192(17) 0.7151(12) 0.3999(7) 0.056(3) Uani 1 1 d . U . . .
H24 H 0.827243 0.666274 0.404117 0.067 Uiso 1 1 calc R . . . .
C25 C 0.7982(17) 0.7572(12) 0.4451(8) 0.058(3) Uani 1 1 d . U . . .
H25 H 0.798932 0.735629 0.480686 0.070 Uiso 1 1 calc R . . . .
C26 C 0.1225(14) 0.5710(11) 0.2149(7) 0.044(2) Uani 1 1 d . U . . .
C27 C 0.1304(15) 0.4926(11) 0.2253(7) 0.044(3) Uani 1 1 d . U . . .
C28 C 0.1292(15) 0.4634(10) 0.2768(7) 0.045(3) Uani 1 1 d . U . . .
H28 H 0.120760 0.490602 0.305932 0.054 Uiso 1 1 calc R . . . .
C29 C 0.1404(15) 0.3948(10) 0.2846(7) 0.043(3) Uani 1 1 d . U . . .
H29 H 0.134839 0.373708 0.320362 0.052 Uiso 1 1 calc R . . . .
C30 C 0.1605(14) 0.3504(10) 0.2420(7) 0.039(2) Uani 1 1 d . U . . .
C31 C 0.1464(13) 0.3852(10) 0.1904(7) 0.039(3) Uani 1 1 d . U . . .
H31 H 0.145952 0.359907 0.160445 0.047 Uiso 1 1 calc R . . . .
C32 C 0.1333(14) 0.4565(11) 0.1844(7) 0.042(3) Uani 1 1 d . U . . .
H32 H 0.126250 0.479790 0.149809 0.050 Uiso 1 1 calc R . . . .
C33 C 0.1868(14) 0.2775(10) 0.2508(7) 0.039(2) Uani 1 1 d . U . . .
H33A H 0.146038 0.256361 0.281724 0.047 Uiso 1 1 calc R . . . .
H33B H 0.176986 0.254911 0.218867 0.047 Uiso 1 1 calc R . . . .
C34 C 0.3145(15) 0.2609(12) 0.3122(7) 0.048(3) Uani 1 1 d . U . . .
H34 H 0.266775 0.254707 0.341623 0.058 Uiso 1 1 calc R . . . .
C35 C 0.4077(16) 0.2608(12) 0.3230(8) 0.053(3) Uani 1 1 d . U . . .
H35 H 0.426443 0.253669 0.358510 0.063 Uiso 1 1 calc R . . . .
C36 C 0.4809(15) 0.2730(12) 0.2744(8) 0.049(3) Uani 1 1 d . U . . .
C37 C 0.4481(14) 0.2821(10) 0.2258(7) 0.043(3) Uani 1 1 d . U . . .
H37 H 0.491627 0.289844 0.194633 0.052 Uiso 1 1 calc R . . . .
C38 C 0.3473(14) 0.2799(11) 0.2216(7) 0.044(3) Uani 1 1 d . U . . .
H38 H 0.325879 0.286759 0.186666 0.052 Uiso 1 1 calc R . . . .
C39 C 0.5824(15) 0.2751(12) 0.2810(8) 0.053(3) Uani 1 1 d . U . . .
C40 C 0.6064(15) 0.3026(13) 0.3315(8) 0.056(3) Uani 1 1 d . U . . .
H40 H 0.557097 0.312375 0.358957 0.067 Uiso 1 1 calc R . . . .
C41 C 0.7063(15) 0.3133(13) 0.3366(9) 0.059(3) Uani 1 1 d . U . . .
H41 H 0.721914 0.334236 0.366453 0.071 Uiso 1 1 calc R . . . .
C42 C 0.7529(15) 0.2673(11) 0.2562(8) 0.053(3) Uani 1 1 d . U . . .
H42 H 0.801510 0.254992 0.229118 0.063 Uiso 1 1 calc R . . . .
C43 C 0.6538(15) 0.2574(12) 0.2515(8) 0.052(3) Uani 1 1 d . U . . .
H43 H 0.641296 0.234426 0.222025 0.062 Uiso 1 1 calc R . . . .
C44 C 0.8728(15) 0.3097(12) 0.3009(9) 0.057(3) Uani 1 1 d . U . . .
H44A H 0.913645 0.285509 0.273441 0.069 Uiso 1 1 calc R . . . .
H44B H 0.895689 0.292667 0.336240 0.069 Uiso 1 1 calc R . . . .
C45 C 0.8842(15) 0.3886(12) 0.2896(8) 0.053(3) Uani 1 1 d . U . . .
C46 C 0.8842(15) 0.4251(12) 0.3398(8) 0.053(3) Uani 1 1 d . U . . .
H46 H 0.879117 0.401230 0.374785 0.064 Uiso 1 1 calc R . . . .
C47 C 0.8921(15) 0.4952(12) 0.3308(8) 0.053(3) Uani 1 1 d . U . . .
H47 H 0.904456 0.521139 0.358647 0.064 Uiso 1 1 calc R . . . .
C48 C 0.8807(15) 0.5285(12) 0.2761(8) 0.050(3) Uani 1 1 d . U . . .
C49 C 0.8771(14) 0.4903(11) 0.2372(8) 0.047(3) Uani 1 1 d . U . . .
H49 H 0.873804 0.512293 0.201913 0.056 Uiso 1 1 calc R . . . .
C50 C 0.8779(14) 0.4227(12) 0.2450(8) 0.049(3) Uani 1 1 d . U . . .
H50 H 0.873410 0.398404 0.214915 0.059 Uiso 1 1 calc R . . . .
C51 C 0.1234(14) 0.6684(11) 0.1577(7) 0.042(2) Uani 1 1 d . U . . .
C52 C 0.1371(14) 0.7034(10) 0.1024(7) 0.042(3) Uani 1 1 d . U . . .
C53 C 0.1529(14) 0.6656(11) 0.0576(7) 0.043(3) Uani 1 1 d . U . . .
H53 H 0.151630 0.616911 0.064019 0.051 Uiso 1 1 calc R . . . .
C54 C 0.1692(14) 0.6920(10) 0.0080(7) 0.042(3) Uani 1 1 d . U . . .
H54 H 0.176629 0.663226 -0.020169 0.050 Uiso 1 1 calc R . . . .
C55 C 0.1755(15) 0.7637(10) -0.0034(7) 0.044(3) Uani 1 1 d . U . . .
C56 C 0.1641(15) 0.8018(11) 0.0421(7) 0.045(3) Uani 1 1 d . U . . .
H56 H 0.170811 0.850017 0.037110 0.054 Uiso 1 1 calc R . . . .
C57 C 0.1449(14) 0.7725(10) 0.0895(7) 0.042(3) Uani 1 1 d . U . . .
H57 H 0.135327 0.800961 0.117861 0.051 Uiso 1 1 calc R . . . .
C58 C 0.2142(16) 0.7986(11) -0.0589(8) 0.049(2) Uani 1 1 d . U . . .
H58A H 0.205105 0.768938 -0.087037 0.059 Uiso 1 1 calc R . . . .
H58B H 0.176829 0.843201 -0.066802 0.059 Uiso 1 1 calc R . . . .
C59 C 0.3820(16) 0.7593(12) -0.0604(8) 0.053(3) Uani 1 1 d . U . . .
H59 H 0.363090 0.714178 -0.062287 0.064 Uiso 1 1 calc R . . . .
C60 C 0.4856(16) 0.7671(11) -0.0585(8) 0.054(3) Uani 1 1 d . U . . .
H60 H 0.533531 0.731236 -0.066085 0.065 Uiso 1 1 calc R . . . .
C61 C 0.5106(16) 0.8321(12) -0.0446(8) 0.053(3) Uani 1 1 d . U . . .
C62 C 0.4286(16) 0.8883(11) -0.0510(8) 0.052(3) Uani 1 1 d . U . . .
H62 H 0.442859 0.935173 -0.053370 0.063 Uiso 1 1 calc R . . . .
C63 C 0.3401(16) 0.8737(11) -0.0535(7) 0.050(3) Uani 1 1 d . U . . .
H63 H 0.290655 0.909917 -0.050699 0.060 Uiso 1 1 calc R . . . .
C64 C 0.6031(16) 0.8413(12) -0.0376(8) 0.053(3) Uani 1 1 d . U . . .
C65 C 0.6789(16) 0.8017(13) -0.0616(8) 0.054(3) Uani 1 1 d . U . . .
H65 H 0.664309 0.770600 -0.085502 0.065 Uiso 1 1 calc R . . . .
C66 C 0.7680(17) 0.8051(13) -0.0531(8) 0.060(3) Uani 1 1 d . U . . .
H66 H 0.818329 0.777451 -0.070265 0.072 Uiso 1 1 calc R . . . .
C67 C 0.7184(16) 0.8959(13) 0.0083(8) 0.056(3) Uani 1 1 d . U . . .
H67 H 0.732063 0.926072 0.033054 0.067 Uiso 1 1 calc R . . . .
C68 C 0.6264(16) 0.8924(12) -0.0057(8) 0.054(3) Uani 1 1 d . U . . .
H68 H 0.576630 0.924818 0.006183 0.065 Uiso 1 1 calc R . . . .
C69 C 0.8870(15) 0.8579(13) 0.0004(8) 0.055(3) Uani 1 1 d . U . . .
H69A H 0.899291 0.906560 0.002529 0.067 Uiso 1 1 calc R . . . .
H69B H 0.935477 0.839194 -0.026616 0.067 Uiso 1 1 calc R . . . .
C70 C 0.8966(16) 0.8145(12) 0.0573(8) 0.054(3) Uani 1 1 d . U . . .
C71 C 0.9009(15) 0.7453(12) 0.0637(8) 0.052(3) Uani 1 1 d . U . . .
H71 H 0.901900 0.721225 0.033036 0.062 Uiso 1 1 calc R . . . .
C72 C 0.9037(16) 0.7099(13) 0.1105(8) 0.053(3) Uani 1 1 d . U . . .
H72 H 0.918401 0.661514 0.113840 0.064 Uiso 1 1 calc R . . . .
C73 C 0.8843(16) 0.7460(12) 0.1558(7) 0.051(3) Uani 1 1 d . U . . .
C74 C 0.8800(16) 0.8113(12) 0.1492(8) 0.051(3) Uani 1 1 d . U . . .
H74 H 0.863993 0.835185 0.179959 0.061 Uiso 1 1 calc R . . . .
C75 C 0.8962(16) 0.8486(12) 0.1028(7) 0.053(3) Uani 1 1 d . U . . .
H75 H 0.907060 0.896086 0.100487 0.064 Uiso 1 1 calc R . . . .
C76 C 0.8726(16) 0.6065(12) 0.2718(8) 0.051(3) Uani 1 1 d . U . . .
C77 C 0.8474(16) 0.7148(12) 0.3000(8) 0.052(3) Uani 1 1 d . U . . .
C78 C 0.8743(16) 0.7025(12) 0.2142(8) 0.050(3) Uani 1 1 d . U . . .
P1 P 0.0590(5) 0.2180(4) 0.4112(2) 0.0751(19) Uani 1 1 d . U . . .
F1 F 0.0521(10) 0.2864(9) 0.3727(5) 0.083(3) Uani 1 1 d . U . . .
F2 F 0.0680(10) 0.1508(9) 0.4487(6) 0.091(3) Uani 1 1 d . U . . .
F3 F 0.0942(13) 0.1782(10) 0.3626(6) 0.107(4) Uani 1 1 d . U . . .
F4 F 0.1678(12) 0.2289(10) 0.4142(7) 0.105(4) Uani 1 1 d . U . . .
F5 F 0.0257(13) 0.2588(10) 0.4648(6) 0.101(4) Uani 1 1 d . U . . .
F6 F -0.0510(11) 0.2075(9) 0.4057(5) 0.087(3) Uani 1 1 d . U . . .
P2 P 0.3665(13) 0.3929(6) 0.4217(6) 0.172(5) Uani 1 1 d . U . . .
F7 F 0.415(3) 0.4600(12) 0.4224(13) 0.194(6) Uani 1 1 d . U . . .
F8 F 0.314(2) 0.3276(12) 0.4173(11) 0.176(6) Uani 1 1 d . U . . .
F9 F 0.390(2) 0.4002(13) 0.3534(11) 0.185(6) Uani 1 1 d . U . . .
F10 F 0.448(2) 0.3385(11) 0.4274(10) 0.172(5) Uani 1 1 d . U . . .
F11 F 0.348(2) 0.3795(14) 0.4848(11) 0.191(6) Uani 1 1 d . U . . .
F12 F 0.276(3) 0.4430(13) 0.4104(12) 0.192(6) Uani 1 1 d . U . . .
P3 P 0.6612(5) 0.4167(3) 0.1297(3) 0.0580(15) Uani 1 1 d . U . . .
F13 F 0.7472(10) 0.4649(7) 0.1352(6) 0.073(3) Uani 1 1 d . U . . .
F14 F 0.5679(11) 0.3688(8) 0.1248(6) 0.083(3) Uani 1 1 d . U . . .
F15 F 0.6859(11) 0.4204(8) 0.0690(6) 0.084(3) Uani 1 1 d . U . . .
F16 F 0.7332(11) 0.3509(7) 0.1336(6) 0.078(3) Uani 1 1 d . U . . .
F17 F 0.6290(10) 0.4086(7) 0.1934(6) 0.076(3) Uani 1 1 d . U . . .
F18 F 0.5822(10) 0.4853(7) 0.1256(6) 0.075(3) Uani 1 1 d . U . . .
P4 P 0.9949(5) 0.2122(3) 0.1550(2) 0.0601(16) Uani 1 1 d . U . . .
F19 F 1.0963(11) 0.2394(9) 0.1440(5) 0.087(3) Uani 1 1 d . U . . .
F20 F 0.8903(11) 0.1844(9) 0.1633(6) 0.090(3) Uani 1 1 d . U . . .
F21 F 0.9769(11) 0.2370(10) 0.0920(6) 0.095(3) Uani 1 1 d . U . . .
F22 F 1.0358(13) 0.1399(9) 0.1375(7) 0.101(3) Uani 1 1 d . U . . .
F23 F 1.0112(11) 0.1874(10) 0.2123(6) 0.091(3) Uani 1 1 d . U . . .
F24 F 0.9539(11) 0.2832(9) 0.1691(7) 0.095(3) Uani 1 1 d . U . . .
P5 P 0.3407(6) 0.9405(3) 0.0950(2) 0.0702(18) Uani 1 1 d . U . . .
F25 F 0.4374(12) 0.9725(7) 0.0587(5) 0.081(3) Uani 1 1 d . U . . .
F26 F 0.2422(12) 0.9092(7) 0.1291(6) 0.085(3) Uani 1 1 d . U . . .
F27 F 0.2895(11) 0.9544(7) 0.0413(5) 0.080(3) Uani 1 1 d . U . . .
F28 F 0.3801(12) 0.8664(7) 0.0806(6) 0.082(3) Uani 1 1 d . U . . .
F29 F 0.4014(13) 0.9290(8) 0.1453(5) 0.091(3) Uani 1 1 d . U . . .
F30 F 0.3092(13) 1.0121(7) 0.1116(5) 0.084(3) Uani 1 1 d . U . . .
P6 P 0.6138(9) 1.0909(4) 0.3641(3) 0.114(3) Uani 1 1 d . U . . .
F31 F 0.697(2) 1.1162(12) 0.3162(9) 0.164(5) Uani 1 1 d . U . . .
F32 F 0.538(2) 1.0739(11) 0.4059(9) 0.159(5) Uani 1 1 d . U . . .
F33 F 0.608(2) 1.0205(10) 0.3479(8) 0.149(5) Uani 1 1 d . U . . .
F34 F 0.692(2) 1.0670(13) 0.4151(9) 0.159(5) Uani 1 1 d . U . . .
F35 F 0.606(2) 1.1616(12) 0.3869(9) 0.158(5) Uani 1 1 d . U . . .
F36 F 0.553(2) 1.1226(10) 0.3144(8) 0.144(4) Uani 1 1 d . U . . .
N13 N 0.937(2) 0.9511(16) 0.2262(13) 0.121(8) Uani 1 1 d . U . . .
C79 C 0.876(3) 0.990(2) 0.2204(16) 0.118(8) Uani 1 1 d . U . . .
C80 C 0.776(2) 1.0344(19) 0.2027(15) 0.119(9) Uani 1 1 d . U . . .
H80A H 0.792556 1.071700 0.174932 0.179 Uiso 1 1 calc GR . . . .
H80B H 0.741317 1.054008 0.233897 0.179 Uiso 1 1 calc GR . . . .
H80C H 0.733706 1.004130 0.188734 0.179 Uiso 1 1 calc GR . . . .
N14 N 0.389(2) 0.4640(17) 0.2194(14) 0.123(8) Uani 1 1 d . U . . .
C81 C 0.379(2) 0.541(2) 0.2138(15) 0.107(7) Uani 1 1 d . U . . .
C82 C 0.353(2) 0.6061(19) 0.2129(14) 0.100(7) Uani 1 1 d . U . . .
H82A H 0.292045 0.612627 0.234990 0.151 Uiso 1 1 calc GR . . . .
H82B H 0.345350 0.625603 0.176015 0.151 Uiso 1 1 calc GR . . . .
H82C H 0.403588 0.629451 0.227050 0.151 Uiso 1 1 calc GR . . . .
N15 N -0.1078(17) 1.0342(11) 0.0508(9) 0.079(5) Uani 1 1 d . U . . .
C83 C -0.025(2) 1.0148(13) 0.0696(9) 0.066(5) Uani 1 1 d . U . . .
C84 C 0.056(2) 0.9853(15) 0.0936(10) 0.080(6) Uani 1 1 d . U . . .
H84A H 0.066764 0.937032 0.086332 0.120 Uiso 1 1 calc GR . . . .
H84B H 0.044883 0.987480 0.132335 0.120 Uiso 1 1 calc GR . . . .
H84C H 0.112364 1.010249 0.079280 0.120 Uiso 1 1 calc GR . . . .
N16 N 0.267(4) 1.021(2) 0.4482(12) 0.198(14) Uani 1 1 d . U . . .
C85 C 0.300(5) 1.054(3) 0.3911(15) 0.187(14) Uani 1 1 d . U . . .
C86 C 0.261(4) 1.075(3) 0.3285(14) 0.185(14) Uani 1 1 d . U . . .
H86A H 0.214009 1.042448 0.322303 0.278 Uiso 1 1 calc GR . . . .
H86B H 0.316042 1.072663 0.301385 0.278 Uiso 1 1 calc GR . . . .
H86C H 0.229427 1.121740 0.326062 0.278 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 C1 1.35(2) . ?
N1 C51 1.28(2) . ?
N2 C1 1.36(3) . ?
N2 C26 1.42(3) . ?
N3 C26 1.35(3) . ?
N3 C51 1.30(3) . ?
N4 C8 1.54(3) . ?
N4 C9 1.33(3) . ?
N4 C13 1.35(3) . ?
N5 C16 1.23(3) . ?
N5 C17 1.34(3) . ?
N5 C19 1.42(3) . ?
N6 C33 1.38(2) . ?
N6 C34 1.40(3) . ?
N6 C38 1.28(2) . ?
N7 C41 1.34(3) . ?
N7 C42 1.38(3) . ?
N7 C44 1.38(3) . ?
N8 C58 1.40(3) . ?
N8 C59 1.32(3) . ?
N8 C63 1.37(3) . ?
N9 C66 1.50(3) . ?
N9 C67 1.37(3) . ?
N9 C69 1.45(3) . ?
N10 C77 1.23(3) . ?
N10 C78 1.37(3) . ?
N11 C76 1.32(3) . ?
N11 C77 1.41(3) . ?
N12 C76 1.43(3) . ?
N12 C78 1.22(3) . ?
C1 C2 1.54(3) . ?
C2 C3 1.42(3) . ?
C2 C7 1.19(3) . ?
C3 C4 1.37(3) . ?
C4 C5 1.34(3) . ?
C5 C6 1.50(3) . ?
C5 C8 1.47(3) . ?
C6 C7 1.30(3) . ?
C9 C10 1.31(3) . ?
C10 C11 1.50(3) . ?
C11 C12 1.36(3) . ?
C11 C14 1.36(3) . ?
C12 C13 1.42(3) . ?
C14 C15 1.45(3) . ?
C14 C18 1.40(3) . ?
C15 C16 1.52(3) . ?
C17 C18 1.42(3) . ?
C19 C20 1.48(3) . ?
C20 C21 1.40(3) . ?
C20 C25 1.38(3) . ?
C21 C22 1.43(3) . ?
C22 C23 1.29(3) . ?
C23 C24 1.42(3) . ?
C23 C77 1.55(3) . ?
C24 C25 1.47(3) . ?
C26 C27 1.53(3) . ?
C27 C28 1.36(3) . ?
C27 C32 1.31(3) . ?
C28 C29 1.33(3) . ?
C29 C30 1.45(3) . ?
C30 C31 1.43(3) . ?
C30 C33 1.44(3) . ?
C31 C32 1.39(3) . ?
C34 C35 1.35(3) . ?
C35 C36 1.53(3) . ?
C36 C37 1.34(3) . ?
C36 C39 1.44(3) . ?
C37 C38 1.42(3) . ?
C39 C40 1.52(3) . ?
C39 C43 1.23(3) . ?
C40 C41 1.44(3) . ?
C42 C43 1.42(3) . ?
C44 C45 1.56(3) . ?
C45 C46 1.52(3) . ?
C45 C50 1.25(3) . ?
C46 C47 1.38(3) . ?
C47 C48 1.48(3) . ?
C48 C49 1.31(3) . ?
C48 C76 1.52(3) . ?
C49 C50 1.32(3) . ?
C51 C52 1.49(3) . ?
C52 C53 1.41(3) . ?
C52 C57 1.37(3) . ?
C53 C54 1.31(3) . ?
C54 C55 1.41(3) . ?
C55 C56 1.43(3) . ?
C55 C58 1.56(3) . ?
C56 C57 1.28(3) . ?
C59 C60 1.47(3) . ?
C60 C61 1.44(3) . ?
C61 C62 1.53(3) . ?
C61 C64 1.34(3) . ?
C62 C63 1.29(3) . ?
C64 C65 1.39(3) . ?
C64 C68 1.43(3) . ?
C65 C66 1.29(3) . ?
C67 C68 1.37(3) . ?
C69 C70 1.60(3) . ?
C70 C71 1.35(3) . ?
C70 C75 1.39(3) . ?
C71 C72 1.30(3) . ?
C72 C73 1.41(3) . ?
C73 C74 1.27(3) . ?
C73 C78 1.62(3) . ?
C74 C75 1.32(3) . ?
P1 F1 1.567(17) . ?
P1 F2 1.537(17) . ?
P1 F3 1.547(19) . ?
P1 F4 1.555(18) . ?
P1 F5 1.656(19) . ?
P1 F6 1.581(17) . ?
P2 F7 1.53(3) . ?
P2 F8 1.54(3) . ?
P2 F9 1.71(3) . ?
P2 F10 1.50(3) . ?
P2 F11 1.58(3) . ?
P2 F12 1.56(4) . ?
P3 F13 1.610(15) . ?
P3 F14 1.684(16) . ?
P3 F15 1.533(16) . ?
P3 F16 1.567(16) . ?
P3 F17 1.620(15) . ?
P3 F18 1.665(16) . ?
P4 F19 1.536(17) . ?
P4 F20 1.581(17) . ?
P4 F21 1.646(17) . ?
P4 F22 1.578(19) . ?
P4 F23 1.508(17) . ?
P4 F24 1.525(18) . ?
P5 F25 1.676(17) . ?
P5 F26 1.667(17) . ?
P5 F27 1.582(16) . ?
P5 F28 1.579(16) . ?
P5 F29 1.578(17) . ?
P5 F30 1.528(16) . ?
P6 F31 1.66(2) . ?
P6 F32 1.45(2) . ?
P6 F33 1.49(2) . ?
P6 F34 1.76(3) . ?
P6 F35 1.55(2) . ?
P6 F36 1.62(3) . ?
N13 C79 1.10(4) . ?
C79 C80 1.66(5) . ?
N14 C81 1.49(5) . ?
C81 C82 1.30(5) . ?
N15 C83 1.30(3) . ?
C83 C84 1.38(4) . ?
N16 C85 1.55(6) . ?
C85 C86 1.72(6) . ?

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
C51 N1 C1 116.9(18) . . ?
C1 N2 C26 113.4(16) . . ?
C51 N3 C26 117.0(16) . . ?
C9 N4 C8 121.1(18) . . ?
C9 N4 C13 115.9(18) . . ?
C13 N4 C8 122.3(14) . . ?
C16 N5 C17 125(2) . . ?
C16 N5 C19 116(2) . . ?
C17 N5 C19 119(2) . . ?
C33 N6 C34 123.6(14) . . ?
C38 N6 C33 118.3(17) . . ?
C38 N6 C34 117.3(18) . . ?
C41 N7 C42 118.2(19) . . ?
C41 N7 C44 124(2) . . ?
C42 N7 C44 117.4(17) . . ?
C59 N8 C58 123.0(19) . . ?
C59 N8 C63 116.8(19) . . ?
C63 N8 C58 119.8(17) . . ?
C67 N9 C66 121.6(19) . . ?
C67 N9 C69 116.1(18) . . ?
C69 N9 C66 122.2(18) . . ?
C77 N10 C78 115.4(19) . . ?
C76 N11 C77 115.3(16) . . ?
C78 N12 C76 115.5(17) . . ?
N1 C1 N2 123.9(16) . . ?
N1 C1 C2 125.3(18) . . ?
N2 C1 C2 110.3(16) . . ?
C3 C2 C1 112.5(16) . . ?
C7 C2 C1 125(2) . . ?
C7 C2 C3 122.5(19) . . ?
C4 C3 C2 118.6(18) . . ?
C5 C4 C3 118(2) . . ?
C4 C5 C6 119.2(17) . . ?
C4 C5 C8 123(2) . . ?
C8 C5 C6 117.6(17) . . ?
C7 C6 C5 115.8(19) . . ?
C2 C7 C6 126(2) . . ?
C5 C8 N4 104.5(15) . . ?
C10 C9 N4 126(2) . . ?
C9 C10 C11 120.7(18) . . ?
C12 C11 C10 112(2) . . ?
C12 C11 C14 126(2) . . ?
C14 C11 C10 121.4(17) . . ?
C11 C12 C13 123(2) . . ?
N4 C13 C12 121.6(17) . . ?
C11 C14 C15 122(2) . . ?
C11 C14 C18 121(2) . . ?
C18 C14 C15 117(2) . . ?
C14 C15 C16 120(2) . . ?
N5 C16 C15 117(2) . . ?
N5 C17 C18 124(2) . . ?
C14 C18 C17 116(2) . . ?
N5 C19 C20 107.2(18) . . ?
C21 C20 C19 122(2) . . ?
C25 C20 C19 116.5(19) . . ?
C25 C20 C21 121.8(19) . . ?
C20 C21 C22 115(2) . . ?
C23 C22 C21 123(2) . . ?
C22 C23 C24 125(2) . . ?
C22 C23 C77 118.7(18) . . ?
C24 C23 C77 116.2(19) . . ?
C23 C24 C25 113(2) . . ?
C20 C25 C24 120.8(19) . . ?
N2 C26 C27 118.2(16) . . ?
N3 C26 N2 122.0(18) . . ?
N3 C26 C27 119.8(16) . . ?
C28 C27 C26 118.5(17) . . ?
C32 C27 C26 118.5(18) . . ?
C32 C27 C28 123(2) . . ?
C29 C28 C27 117.1(17) . . ?
C28 C29 C30 124.4(18) . . ?
C31 C30 C29 113.2(18) . . ?
C31 C30 C33 122.9(16) . . ?
C33 C30 C29 123.8(17) . . ?
C32 C31 C30 119.0(17) . . ?
C27 C32 C31 121.8(19) . . ?
N6 C33 C30 107.8(16) . . ?
C35 C34 N6 124.7(16) . . ?
C34 C35 C36 115.4(18) . . ?
C37 C36 C35 118.3(19) . . ?
C37 C36 C39 121.2(16) . . ?
C39 C36 C35 120.5(18) . . ?
C36 C37 C38 119.0(16) . . ?
N6 C38 C37 125.3(19) . . ?
C36 C39 C40 116.3(16) . . ?
C43 C39 C36 129(2) . . ?
C43 C39 C40 114(2) . . ?
C41 C40 C39 117.9(17) . . ?
N7 C41 C40 122(2) . . ?
N7 C42 C43 119.3(17) . . ?
C39 C43 C42 128(2) . . ?
N7 C44 C45 111.4(18) . . ?
C46 C45 C44 114.1(18) . . ?
C50 C45 C44 125(2) . . ?
C50 C45 C46 120(2) . . ?
C47 C46 C45 115.1(18) . . ?
C46 C47 C48 117(2) . . ?
C47 C48 C76 114.0(18) . . ?
C49 C48 C47 119(2) . . ?
C49 C48 C76 126.5(19) . . ?
C48 C49 C50 123(2) . . ?
C45 C50 C49 124(2) . . ?
N1 C51 N3 126.4(18) . . ?
N1 C51 C52 115.2(18) . . ?
N3 C51 C52 118.3(16) . . ?
C53 C52 C51 121.4(18) . . ?
C57 C52 C51 125.2(17) . . ?
C57 C52 C53 113.1(17) . . ?
C54 C53 C52 125(2) . . ?
C53 C54 C55 119.5(18) . . ?
C54 C55 C56 115.4(18) . . ?
C54 C55 C58 123.4(16) . . ?
C56 C55 C58 119.9(18) . . ?
C57 C56 C55 122(2) . . ?
C56 C57 C52 125.1(18) . . ?
N8 C58 C55 110.7(17) . . ?
N8 C59 C60 125(2) . . ?
C61 C60 C59 116.2(19) . . ?
C60 C61 C62 112(2) . . ?
C64 C61 C60 120(2) . . ?
C64 C61 C62 127(2) . . ?
C63 C62 C61 122(2) . . ?
C62 C63 N8 124(2) . . ?
C61 C64 C65 121(2) . . ?
C61 C64 C68 121(2) . . ?
C65 C64 C68 118(2) . . ?
C66 C65 C64 123(2) . . ?
C65 C66 N9 118(2) . . ?
N9 C67 C68 117(2) . . ?
C67 C68 C64 122(2) . . ?
N9 C69 C70 109.0(17) . . ?
C71 C70 C69 122.4(19) . . ?
C71 C70 C75 118(2) . . ?
C75 C70 C69 120(2) . . ?
C72 C71 C70 122(2) . . ?
C71 C72 C73 118(2) . . ?
C72 C73 C78 119(2) . . ?
C74 C73 C72 118(2) . . ?
C74 C73 C78 123.0(18) . . ?
C73 C74 C75 125(2) . . ?
C74 C75 C70 116(2) . . ?
N11 C76 N12 121(2) . . ?
N11 C76 C48 124.5(18) . . ?
N12 C76 C48 114.7(17) . . ?
N10 C77 N11 125.3(19) . . ?
N10 C77 C23 121(2) . . ?
N11 C77 C23 113.3(17) . . ?
N10 C78 C73 111.9(18) . . ?
N12 C78 N10 127.7(19) . . ?
N12 C78 C73 120.3(18) . . ?
F1 P1 F5 92.4(9) . . ?
F1 P1 F6 90.3(8) . . ?
F2 P1 F1 178.8(9) . . ?
F2 P1 F3 90.1(10) . . ?
F2 P1 F4 90.6(9) . . ?
F2 P1 F5 88.1(9) . . ?
F2 P1 F6 90.9(9) . . ?
F3 P1 F1 89.4(9) . . ?
F3 P1 F4 85.7(11) . . ?
F3 P1 F5 177.3(11) . . ?
F3 P1 F6 92.6(10) . . ?
F4 P1 F1 88.2(9) . . ?
F4 P1 F5 92.2(11) . . ?
F4 P1 F6 177.8(9) . . ?
F6 P1 F5 89.5(9) . . ?
F7 P2 F8 176(2) . . ?
F7 P2 F9 88.9(16) . . ?
F7 P2 F11 94.4(18) . . ?
F7 P2 F12 82.8(17) . . ?
F8 P2 F9 87.9(16) . . ?
F8 P2 F11 89.0(16) . . ?
F8 P2 F12 94(2) . . ?
F10 P2 F7 104(2) . . ?
F10 P2 F8 79.0(16) . . ?
F10 P2 F9 90.6(16) . . ?
F10 P2 F11 85.2(17) . . ?
F10 P2 F12 172(2) . . ?
F11 P2 F9 175.2(16) . . ?
F12 P2 F9 84.8(17) . . ?
F12 P2 F11 99.1(17) . . ?
F13 P3 F14 177.6(8) . . ?
F13 P3 F17 93.5(8) . . ?
F13 P3 F18 90.6(8) . . ?
F15 P3 F13 90.9(8) . . ?
F15 P3 F14 90.1(9) . . ?
F15 P3 F16 86.5(8) . . ?
F15 P3 F17 175.6(9) . . ?
F15 P3 F18 93.6(8) . . ?
F16 P3 F13 90.9(8) . . ?
F16 P3 F14 91.3(8) . . ?
F16 P3 F17 93.0(8) . . ?
F16 P3 F18 178.5(9) . . ?
F17 P3 F14 85.5(8) . . ?
F17 P3 F18 86.7(8) . . ?
F18 P3 F14 87.2(8) . . ?
F19 P4 F20 177.2(8) . . ?
F19 P4 F21 88.5(8) . . ?
F19 P4 F22 90.7(9) . . ?
F20 P4 F21 88.9(8) . . ?
F22 P4 F20 88.5(9) . . ?
F22 P4 F21 88.3(9) . . ?
F23 P4 F19 92.3(9) . . ?
F23 P4 F20 90.4(9) . . ?
F23 P4 F21 178.3(11) . . ?
F23 P4 F22 90.2(10) . . ?
F23 P4 F24 92.6(10) . . ?
F24 P4 F19 89.6(9) . . ?
F24 P4 F20 91.1(9) . . ?
F24 P4 F21 88.9(10) . . ?
F24 P4 F22 177.2(10) . . ?
F26 P5 F25 177.8(9) . . ?
F27 P5 F25 85.4(8) . . ?
F27 P5 F26 92.4(9) . . ?
F28 P5 F25 88.8(8) . . ?
F28 P5 F26 91.2(8) . . ?
F28 P5 F27 90.7(8) . . ?
F29 P5 F25 88.9(9) . . ?
F29 P5 F26 93.3(9) . . ?
F29 P5 F27 174.2(10) . . ?
F29 P5 F28 88.7(9) . . ?
F30 P5 F25 89.6(8) . . ?
F30 P5 F26 90.5(8) . . ?
F30 P5 F27 93.3(9) . . ?
F30 P5 F28 175.5(11) . . ?
F30 P5 F29 87.1(9) . . ?
F31 P6 F34 97.4(15) . . ?
F32 P6 F31 175.7(14) . . ?
F32 P6 F33 86.8(15) . . ?
F32 P6 F34 84.3(14) . . ?
F32 P6 F35 84.3(14) . . ?
F32 P6 F36 102.5(17) . . ?
F33 P6 F31 96.9(15) . . ?
F33 P6 F34 97.1(14) . . ?
F33 P6 F35 170.9(17) . . ?
F33 P6 F36 89.4(12) . . ?
F35 P6 F31 92.0(14) . . ?
F35 P6 F34 83.4(14) . . ?
F35 P6 F36 91.2(13) . . ?
F36 P6 F31 75.4(13) . . ?
F36 P6 F34 170.9(13) . . ?
N13 C79 C80 167(4) . . ?
C82 C81 N14 169(3) . . ?
N15 C83 C84 171(3) . . ?
N16 C85 C86 142(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
N1 C1 C2 C3 8(3) . . . . ?
N1 C1 C2 C7 -173.1(19) . . . . ?
N1 C51 C52 C53 177.7(18) . . . . ?
N1 C51 C52 C57 4(3) . . . . ?
N2 C1 C2 C3 -179.8(17) . . . . ?
N2 C1 C2 C7 0(3) . . . . ?
N2 C26 C27 C28 -4(3) . . . . ?
N2 C26 C27 C32 173.0(18) . . . . ?
N3 C26 C27 C28 177.5(18) . . . . ?
N3 C26 C27 C32 -6(3) . . . . ?
N3 C51 C52 C53 1(3) . . . . ?
N3 C51 C52 C57 -173(2) . . . . ?
N4 C9 C10 C11 -9(4) . . . . ?
N5 C17 C18 C14 10(3) . . . . ?
N5 C19 C20 C21 84(3) . . . . ?
N5 C19 C20 C25 -95(3) . . . . ?
N6 C34 C35 C36 2(3) . . . . ?
N7 C42 C43 C39 6(4) . . . . ?
N7 C44 C45 C46 96(2) . . . . ?
N7 C44 C45 C50 -72(3) . . . . ?
N8 C59 C60 C61 13(3) . . . . ?
N9 C67 C68 C64 8(3) . . . . ?
N9 C69 C70 C71 72(3) . . . . ?
N9 C69 C70 C75 -105(2) . . . . ?
C1 N1 C51 N3 -3(3) . . . . ?
C1 N1 C51 C52 179.6(16) . . . . ?
C1 N2 C26 N3 0(3) . . . . ?
C1 N2 C26 C27 -178.3(17) . . . . ?
C1 C2 C3 C4 179.3(17) . . . . ?
C1 C2 C7 C6 176.9(19) . . . . ?
C2 C3 C4 C5 4(3) . . . . ?
C3 C2 C7 C6 -4(3) . . . . ?
C3 C4 C5 C6 -4(3) . . . . ?
C3 C4 C5 C8 179.8(19) . . . . ?
C4 C5 C6 C7 1(3) . . . . ?
C4 C5 C8 N4 -99(2) . . . . ?
C5 C6 C7 C2 3(3) . . . . ?
C6 C5 C8 N4 85(2) . . . . ?
C7 C2 C3 C4 0(3) . . . . ?
C8 N4 C9 C10 -178(2) . . . . ?
C8 N4 C13 C12 178.3(19) . . . . ?
C8 C5 C6 C7 177.0(18) . . . . ?
C9 N4 C8 C5 62(3) . . . . ?
C9 N4 C13 C12 -12(3) . . . . ?
C9 C10 C11 C12 6(3) . . . . ?
C9 C10 C11 C14 177(2) . . . . ?
C10 C11 C12 C13 -6(3) . . . . ?
C10 C11 C14 C15 44(3) . . . . ?
C10 C11 C14 C18 -138(2) . . . . ?
C11 C12 C13 N4 10(4) . . . . ?
C11 C14 C15 C16 -177.3(19) . . . . ?
C11 C14 C18 C17 170.9(19) . . . . ?
C12 C11 C14 C15 -147(2) . . . . ?
C12 C11 C14 C18 32(4) . . . . ?
C13 N4 C8 C5 -128(2) . . . . ?
C13 N4 C9 C10 11(4) . . . . ?
C14 C11 C12 C13 -177(2) . . . . ?
C14 C15 C16 N5 4(3) . . . . ?
C15 C14 C18 C17 -10(3) . . . . ?
C16 N5 C17 C18 -2(3) . . . . ?
C16 N5 C19 C20 -94(2) . . . . ?
C17 N5 C16 C15 -5(3) . . . . ?
C17 N5 C19 C20 78(2) . . . . ?
C18 C14 C15 C16 4(3) . . . . ?
C19 N5 C16 C15 167.0(16) . . . . ?
C19 N5 C17 C18 -174.1(19) . . . . ?
C19 C20 C21 C22 -172(2) . . . . ?
C19 C20 C25 C24 170(2) . . . . ?
C20 C21 C22 C23 -3(4) . . . . ?
C21 C20 C25 C24 -9(4) . . . . ?
C21 C22 C23 C24 2(4) . . . . ?
C21 C22 C23 C77 178(2) . . . . ?
C22 C23 C24 C25 -3(4) . . . . ?
C22 C23 C77 N10 3(4) . . . . ?
C22 C23 C77 N11 -176(2) . . . . ?
C23 C24 C25 C20 7(3) . . . . ?
C24 C23 C77 N10 180(2) . . . . ?
C24 C23 C77 N11 1(3) . . . . ?
C25 C20 C21 C22 7(4) . . . . ?
C26 N2 C1 N1 -6(3) . . . . ?
C26 N2 C1 C2 -179.2(15) . . . . ?
C26 N3 C51 N1 -2(3) . . . . ?
C26 N3 C51 C52 174.7(16) . . . . ?
C26 C27 C28 C29 -177.2(19) . . . . ?
C26 C27 C32 C31 176.0(19) . . . . ?
C27 C28 C29 C30 5(3) . . . . ?
C28 C27 C32 C31 -7(3) . . . . ?
C28 C29 C30 C31 -13(3) . . . . ?
C28 C29 C30 C33 170(2) . . . . ?
C29 C30 C31 C32 11(3) . . . . ?
C29 C30 C33 N6 -78(2) . . . . ?
C30 C31 C32 C27 -2(3) . . . . ?
C31 C30 C33 N6 106(2) . . . . ?
C32 C27 C28 C29 6(3) . . . . ?
C33 N6 C34 C35 -172(2) . . . . ?
C33 N6 C38 C37 171.8(18) . . . . ?
C33 C30 C31 C32 -171.9(18) . . . . ?
C34 N6 C33 C30 95(2) . . . . ?
C34 N6 C38 C37 2(3) . . . . ?
C34 C35 C36 C37 -1(3) . . . . ?
C34 C35 C36 C39 179(2) . . . . ?
C35 C36 C37 C38 0(3) . . . . ?
C35 C36 C39 C40 -32(3) . . . . ?
C35 C36 C39 C43 148(2) . . . . ?
C36 C37 C38 N6 0(3) . . . . ?
C36 C39 C40 C41 -173(2) . . . . ?
C36 C39 C43 C42 172(2) . . . . ?
C37 C36 C39 C40 148(2) . . . . ?
C37 C36 C39 C43 -33(4) . . . . ?
C38 N6 C33 C30 -74.8(19) . . . . ?
C38 N6 C34 C35 -2(3) . . . . ?
C39 C36 C37 C38 -180(2) . . . . ?
C39 C40 C41 N7 -5(3) . . . . ?
C40 C39 C43 C42 -8(3) . . . . ?
C41 N7 C42 C43 -2(3) . . . . ?
C41 N7 C44 C45 -67(3) . . . . ?
C42 N7 C41 C40 3(3) . . . . ?
C42 N7 C44 C45 104(2) . . . . ?
C43 C39 C40 C41 8(3) . . . . ?
C44 N7 C41 C40 174(2) . . . . ?
C44 N7 C42 C43 -173.8(19) . . . . ?
C44 C45 C46 C47 -178.7(18) . . . . ?
C44 C45 C50 C49 172(2) . . . . ?
C45 C46 C47 C48 11(3) . . . . ?
C46 C45 C50 C49 4(3) . . . . ?
C46 C47 C48 C49 -9(3) . . . . ?
C46 C47 C48 C76 169.7(19) . . . . ?
C47 C48 C49 C50 4(3) . . . . ?
C47 C48 C76 N11 -15(3) . . . . ?
C47 C48 C76 N12 168.3(17) . . . . ?
C48 C49 C50 C45 -2(3) . . . . ?
C49 C48 C76 N11 164(2) . . . . ?
C49 C48 C76 N12 -13(3) . . . . ?
C50 C45 C46 C47 -10(3) . . . . ?
C51 N1 C1 N2 8(3) . . . . ?
C51 N1 C1 C2 179.8(18) . . . . ?
C51 N3 C26 N2 4(3) . . . . ?
C51 N3 C26 C27 -177.7(18) . . . . ?
C51 C52 C53 C54 -177.3(19) . . . . ?
C51 C52 C57 C56 174(2) . . . . ?
C52 C53 C54 C55 2(3) . . . . ?
C53 C52 C57 C56 0(3) . . . . ?
C53 C54 C55 C56 1(3) . . . . ?
C53 C54 C55 C58 167.6(19) . . . . ?
C54 C55 C56 C57 -3(3) . . . . ?
C54 C55 C58 N8 -96(2) . . . . ?
C55 C56 C57 C52 3(3) . . . . ?
C56 C55 C58 N8 71(2) . . . . ?
C57 C52 C53 C54 -3(3) . . . . ?
C58 N8 C59 C60 -176.7(18) . . . . ?
C58 N8 C63 C62 176.5(18) . . . . ?
C58 C55 C56 C57 -170.6(19) . . . . ?
C59 N8 C58 C55 72(2) . . . . ?
C59 N8 C63 C62 4(3) . . . . ?
C59 C60 C61 C62 -18(3) . . . . ?
C59 C60 C61 C64 174.4(18) . . . . ?
C60 C61 C62 C63 19(3) . . . . ?
C60 C61 C64 C65 24(3) . . . . ?
C60 C61 C64 C68 -157(2) . . . . ?
C61 C62 C63 N8 -12(3) . . . . ?
C61 C64 C65 C66 -175(2) . . . . ?
C61 C64 C68 C67 170(2) . . . . ?
C62 C61 C64 C65 -142(2) . . . . ?
C62 C61 C64 C68 37(3) . . . . ?
C63 N8 C58 C55 -100(2) . . . . ?
C63 N8 C59 C60 -4(3) . . . . ?
C64 C61 C62 C63 -175(2) . . . . ?
C64 C65 C66 N9 0(3) . . . . ?
C65 C64 C68 C67 -10(3) . . . . ?
C66 N9 C67 C68 -2(3) . . . . ?
C66 N9 C69 C70 -99(2) . . . . ?
C67 N9 C66 C65 -3(3) . . . . ?
C67 N9 C69 C70 79(2) . . . . ?
C68 C64 C65 C66 6(3) . . . . ?
C69 N9 C66 C65 175(2) . . . . ?
C69 N9 C67 C68 -179.5(19) . . . . ?
C69 C70 C71 C72 -176.4(19) . . . . ?
C69 C70 C75 C74 163.6(19) . . . . ?
C70 C71 C72 C73 11(3) . . . . ?
C71 C70 C75 C74 -14(3) . . . . ?
C71 C72 C73 C74 -11(3) . . . . ?
C71 C72 C73 C78 172.6(19) . . . . ?
C72 C73 C74 C75 -3(4) . . . . ?
C72 C73 C78 N10 -180(2) . . . . ?
C72 C73 C78 N12 -2(3) . . . . ?
C73 C74 C75 C70 15(4) . . . . ?
C74 C73 C78 N10 4(3) . . . . ?
C74 C73 C78 N12 -179(2) . . . . ?
C75 C70 C71 C72 1(3) . . . . ?
C76 N11 C77 N10 1(3) . . . . ?
C76 N11 C77 C23 179.6(19) . . . . ?
C76 N12 C78 N10 -4(3) . . . . ?
C76 N12 C78 C73 178.8(17) . . . . ?
C76 C48 C49 C50 -175(2) . . . . ?
C77 N10 C78 N12 4(4) . . . . ?
C77 N10 C78 C73 -179.2(18) . . . . ?
C77 N11 C76 N12 -1(3) . . . . ?
C77 N11 C76 C48 -178(2) . . . . ?
C77 C23 C24 C25 -180(2) . . . . ?
C78 N10 C77 N11 -1(3) . . . . ?
C78 N10 C77 C23 180(2) . . . . ?
C78 N12 C76 N11 3(3) . . . . ?
C78 N12 C76 C48 -180(2) . . . . ?
C78 C73 C74 C75 174(2) . . . . ?

_platon_squeeze_details          ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.244 -0.268 0.381 2528 807 ' '

_platon_squeeze_void_probe_radius 1.20
_olex2_date_sample_data_collection 2018-03-12
_olex2_date_sample_submission    2018-03-05
_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems'
_olex2_exptl_crystal_mounting_method 
'The crystal was mounted on a MITIGEN holder in Paratone oil'
_olex2_submission_original_sample_id cx1228
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.690(4)
2 0.310(4)

_vrf_PLAT082_cx1228_sq           
;
PROBLEM: High R1 Value .................................. 0.23 Report
RESPONSE: Despite the high r-factor owing to the weak twinned data
we are confident in our structure.
;
_vrf_PLAT084_cx1228_sq           
;
PROBLEM: High wR2 Value (i.e. > 0.25) ................... 0.53 Report
RESPONSE: Despite the high r-factor owing to the weak twinned data
we are confident in our structure.
;
_vrf_THETM01_cx1228_sq           
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: Despite long exposure times, the crystal did not exhibit observable
 intensity to a resolution higher than 1.05 ang.
;
####################################################################### 
# 
# 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_cx1196
_database_code_depnum_ccdc_archive 'CCDC 1858889'
loop_
_audit_author_name
_audit_author_address
'Charlotte Stern'
;Zhejiang University
China
;
_audit_update_record             
;
2019-01-09 deposited with the CCDC.	2019-04-11 downloaded from the CCDC.
;
_audit_creation_date             2019-01-09
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        AzaEx2Cage-Pycho
_chemical_formula_moiety         
'C78 H60 N12, 2(C17 H10 O), 5.5(F6 P), C2 H3 N, 0.5(Br)'
_chemical_formula_sum            'C114 H83 Br0.50 F33 N13 O2 P5.50'
_chemical_formula_weight         2504.22
_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 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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      orthorhombic
_space_group_IT_number           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z'
'-x-1/2, y-1/2, z-1/2'

_cell_length_a                   27.3248(15)
_cell_length_b                   42.161(3)
_cell_length_c                   24.1600(16)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     27834(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    2880
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      53.815
_cell_measurement_theta_min      3.640
_shelx_estimated_absorpt_T_max   0.959
_shelx_estimated_absorpt_T_min   0.535
_exptl_absorpt_coefficient_mu    1.634
_exptl_absorpt_correction_T_max  0.7510
_exptl_absorpt_correction_T_min  0.5117
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0993 before and 0.0585 after correction. The Ratio of minimum to maximum transmission is 0.6814. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.195
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             10168
_exptl_crystal_recrystallization_method 
'The material was recrystallised from --- by as supplied'
_exptl_crystal_size_max          0.438
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.026
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1356
_diffrn_reflns_av_unetI/netI     0.1648
_diffrn_reflns_Laue_measured_fraction_full 0.564
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       42
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            34207
_diffrn_reflns_point_group_measured_fraction_full 0.564
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         50.433
_diffrn_reflns_theta_min         2.657
_diffrn_ambient_temperature      100.01
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.564
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device_type  'Bruker Kappa APEX CCD area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'MX optics'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   microsource
_diffrn_standards_number         .
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6012
_reflns_number_total             14398
_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       'SAINT V8.38A (?, 2016)'
_computing_data_collection       'APEX2 V2014.11-0 (Bruker, 2014)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_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    'XM (Sheldrick, 2008)'
_refine_diff_density_max         0.686
_refine_diff_density_min         -0.468
_refine_diff_density_rms         0.108
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.245
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1532
_refine_ls_number_reflns         14398
_refine_ls_number_restraints     1404
_refine_ls_R_factor_all          0.2586
_refine_ls_R_factor_gt           0.1608
_refine_ls_restrained_S_all      1.223
_refine_ls_shift/su_max          0.005
_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          0.3936
_refine_ls_wR_factor_ref         0.4438
_refine_special_details          
'Distance restraints were imposed on the pyreneCHO guest molecule. Rigid bond restraints were imposed on the displacement parameters as well as restraints on similar amplitudes separated by less than 1.7 Ang. on the guest molecules. The enhanced rigid-bond restraint (SHELX keyword RIGU) was applied on the cage. (Acta Cryst. A68 (2012) 448-451). The guest molecules were restrained esd that their Uij components approximate to isotropic.'
_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
 C96-C103
 1.4 with sigma of 0.02
 O2-C96
 1.2 with sigma of 0.02
 O2-C103
 2.4 with sigma of 0.02
 C111-C102 \\sim C100-C112 \\sim C101-C98 \\sim C107-C106
 with sigma of 0.01
 C97-C105 \\sim C100-C103 \\sim C99-C110 \\sim C108-C98 \\sim C93_$1-C82_$1
\\sim C94_$1-C83_$1 ~
 C85_$1-C87_$1 \\sim C88_$1-C80_$1
 with sigma of 0.01
 C52-C3 \\sim C55-C2 \\sim C4-C1 \\sim C76-C29 \\sim C28-C25 \\sim C31-C30
 with sigma of 0.02
 C89-C80 \\sim C81-C80 \\sim C82-C81 \\sim C92-C82 \\sim C92-C91 \\sim C91-C89
 with sigma of 0.01
3. Rigid bond restraints
 O1, C79, C80, C81, C82, C83, C84, C85, C86, C87, C88, C89, C90, C91, C92, C93,
  C94, C95
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O2, C96, C97, C98, C99, C100, C101, C102, C103, C104, C105, C106, C107, C108,
 C109, C110, C111, C112
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
O1 \\sim C79 \\sim C80 \\sim C81 \\sim C82 \\sim C83 \\sim C84 \\sim C85 \\sim
C86 \\sim C87 \\sim C88 \\sim C89 \\sim C90 \\sim C91 \\sim C92 \\sim C93 \\sim
C94 \\sim C95: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08
O2 \\sim C96 \\sim C97 \\sim C98 \\sim C99 \\sim C100 \\sim C101 \\sim C102
\\sim C103 \\sim C104 \\sim C105 \\sim C106 \\sim C107 \\sim C108 \\sim C109
\\sim C110 \\sim C111 \\sim C112: within 2A with sigma of 0.04 and sigma for
terminal atoms of 0.08
Uanis(C105) \\sim Ueq, Uanis(O2) \\sim Ueq, Uanis(C96) \\sim Ueq, Uanis(C103)
\\sim Ueq, Uanis(C102) \\sim Ueq, Uanis(C104) \\sim Ueq, Uanis(C101) \\sim Ueq,
Uanis(C100) \\sim Ueq, Uanis(C106) \\sim Ueq, Uanis(C112) \\sim Ueq, Uanis(C99)
\\sim Ueq, Uanis(C97) \\sim Ueq, Uanis(C107) \\sim Ueq, Uanis(C111) \\sim Ueq,
Uanis(C98) \\sim Ueq, Uanis(C108) \\sim Ueq, Uanis(C110) \\sim Ueq, Uanis(C109)
\\sim Ueq: with sigma of 0.03 and sigma for terminal atoms of 0.06
Uanis(O1) \\sim Ueq, Uanis(C79) \\sim Ueq, Uanis(C80) \\sim Ueq, Uanis(C81)
\\sim Ueq, Uanis(C89) \\sim Ueq, Uanis(C82) \\sim Ueq, Uanis(C88) \\sim Ueq,
Uanis(C91) \\sim Ueq, Uanis(C92) \\sim Ueq, Uanis(C87) \\sim Ueq, Uanis(C90)
\\sim Ueq, Uanis(C93) \\sim Ueq, Uanis(C86) \\sim Ueq, Uanis(C95) \\sim Ueq,
Uanis(C94) \\sim Ueq, Uanis(C85) \\sim Ueq, Uanis(C83) \\sim Ueq, Uanis(C84)
\\sim Ueq: with sigma of 0.03 and sigma for terminal atoms of 0.06
5. Rigid body (RIGU) restrains
 N1, N2, N3, N4, N5, N6, N7, N8, N9, N10, N11, N12, C1, C2, C3, C4, C5, C6, C7,
  C8, C9, C10, C11, C12, C13, C14, C15, C16, C17, C18, C19, C20, C21, C22, C23,
 C24, C25, C26, C27, C28, C29, C30, C31, C32, C33, C34, C35, C36, C37, C38, C39,
  C40, C41, C42, C43, C44, C45, C46, C47, C48, C49, C50, C51, C52, C53, C54,
 C55, C56, C57, C58, C59, C60, C61, C62, C63, C64, C65, C66, C67, C68, C69, C70,
  C71, C72, C73, C74, C75, C76, C77, C78
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Fixed Sof: Br1(0.125) Br2(0.125) Br3(0.125) Br4(0.125)
7.a Secondary CH2 refined with riding coordinates:
 C10(H10A,H10B), C21(H21A,H21B), C37(H37A,H37B), C48(H48A,H48B), C61(H61A,
 H61B), C72(H72A,H72B)
7.b Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C8(H8), C9(H9), C11(H11), C12(H12), C14(H14), C15(H15),
 C17(H17), C18(H18), C19(H19), C20(H20), C23(H23), C24(H24), C26(H26), C27(H27),
  C32(H32), C33(H33), C35(H35), C36(H36), C38(H38), C39(H39), C41(H41),
 C42(H42), C44(H44), C45(H45), C46(H46), C47(H47), C50(H50), C51(H51), C53(H53),
  C54(H54), C56(H56), C57(H57), C59(H59), C60(H60), C62(H62), C63(H63),
 C65(H65), C66(H66), C68(H68), C69(H69), C70(H70), C71(H71), C74(H74), C75(H75),
  C77(H77), C78(H78), C79(H79), C81(H81), C82(H82), C83(H83), C84(H84),
 C85(H85), C87(H87), C88(H88), C93(H93), C94(H94), C96(H96), C97(H97), C98(H98),
  C99(H99), C100(H100), C104(H104), C105(H105), C108(H108), C109(H109),
 C110(H110)
7.c Fitted hexagon refined as free rotating group:
 C101(C102,C103,C104,C105,C106), C107(C108,C109,C110,C111,C112)
7.d Idealised Me refined as rotating group:
 C148(H14A,H14B,H14C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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
N1 N 0.6879(4) 0.4071(3) 0.7259(5) 0.065(3) Uani 1 1 d . U . . .
N2 N 0.6757(3) 0.4564(3) 0.7730(4) 0.057(3) Uani 1 1 d . U . . .
N3 N 0.6792(4) 0.4537(3) 0.6743(5) 0.067(3) Uani 1 1 d . U . . .
N4 N 0.6320(4) 0.3416(3) 0.4712(4) 0.066(3) Uani 1 1 d . U . . .
N5 N 0.3827(4) 0.3195(3) 0.4946(4) 0.056(3) Uani 1 1 d . U . . .
N6 N 0.3089(3) 0.3705(3) 0.7576(5) 0.061(3) Uani 1 1 d . U . . .
N7 N 0.3035(3) 0.4182(3) 0.8102(5) 0.055(3) Uani 1 1 d . U . . .
N8 N 0.3042(3) 0.4200(3) 0.7120(4) 0.058(3) Uani 1 1 d . U . . .
N9 N 0.3324(4) 0.5843(3) 0.7750(5) 0.060(3) Uani 1 1 d . U . . .
N10 N 0.5792(4) 0.6063(3) 0.7249(5) 0.057(3) Uani 1 1 d . U . . .
N11 N 0.6420(4) 0.3511(3) 1.0011(5) 0.071(3) Uani 1 1 d . U . . .
N12 N 0.3927(4) 0.3202(3) 1.0149(4) 0.060(3) Uani 1 1 d . U . . .
C1 C 0.6851(4) 0.4205(4) 0.6783(6) 0.059(3) Uani 1 1 d D U . . .
C2 C 0.6840(4) 0.4228(4) 0.7721(6) 0.065(3) Uani 1 1 d D U . . .
C3 C 0.6748(4) 0.4676(3) 0.7214(6) 0.058(3) Uani 1 1 d D U . . .
C4 C 0.6890(5) 0.4051(4) 0.6246(6) 0.077(4) Uani 1 1 d D U . . .
C5 C 0.6888(4) 0.4177(4) 0.5731(6) 0.066(3) Uani 1 1 d . U . . .
H5 H 0.6887 0.4402 0.5709 0.079 Uiso 1 1 calc R . . . .
C6 C 0.6886(5) 0.4029(4) 0.5275(7) 0.078(4) Uani 1 1 d . U . . .
H6 H 0.6885 0.4141 0.4933 0.094 Uiso 1 1 calc R . . . .
C7 C 0.6886(4) 0.3689(4) 0.5285(7) 0.074(3) Uani 1 1 d . U . . .
C8 C 0.6927(5) 0.3541(4) 0.5794(7) 0.081(4) Uani 1 1 d . U . . .
H8 H 0.6983 0.3319 0.5805 0.097 Uiso 1 1 calc R . . . .
C9 C 0.6889(4) 0.3708(4) 0.6289(7) 0.073(3) Uani 1 1 d . U . . .
H9 H 0.6864 0.3603 0.6636 0.088 Uiso 1 1 calc R . . . .
C10 C 0.6848(5) 0.3501(4) 0.4774(6) 0.077(4) Uani 1 1 d . U . . .
H10A H 0.7051 0.3308 0.4800 0.093 Uiso 1 1 calc R . . . .
H10B H 0.6960 0.3627 0.4452 0.093 Uiso 1 1 calc R . . . .
C11 C 0.6004(5) 0.3630(4) 0.4542(6) 0.073(4) Uani 1 1 d . U . . .
H11 H 0.6123 0.3829 0.4418 0.088 Uiso 1 1 calc R . . . .
C12 C 0.5522(5) 0.3576(4) 0.4536(6) 0.083(4) Uani 1 1 d . U . . .
H12 H 0.5302 0.3733 0.4403 0.099 Uiso 1 1 calc R . . . .
C13 C 0.5354(5) 0.3291(4) 0.4725(6) 0.069(4) Uani 1 1 d . U . . .
C14 C 0.5696(5) 0.3054(4) 0.4917(6) 0.078(4) Uani 1 1 d . U . . .
H14 H 0.5583 0.2856 0.5055 0.093 Uiso 1 1 calc R . . . .
C15 C 0.6169(5) 0.3120(4) 0.4898(5) 0.064(4) Uani 1 1 d . U . . .
H15 H 0.6403 0.2966 0.5010 0.077 Uiso 1 1 calc R . . . .
C16 C 0.4797(5) 0.3240(3) 0.4766(5) 0.060(3) Uani 1 1 d . U . . .
C17 C 0.4468(5) 0.3362(4) 0.4422(6) 0.079(4) Uani 1 1 d . U . . .
H17 H 0.4576 0.3475 0.4105 0.095 Uiso 1 1 calc R . . . .
C18 C 0.3994(5) 0.3330(3) 0.4510(6) 0.064(3) Uani 1 1 d . U . . .
H18 H 0.3771 0.3409 0.4243 0.076 Uiso 1 1 calc R . . . .
C19 C 0.4119(5) 0.3051(4) 0.5301(6) 0.070(4) Uani 1 1 d . U . . .
H19 H 0.3987 0.2939 0.5608 0.084 Uiso 1 1 calc R . . . .
C20 C 0.4628(5) 0.3066(4) 0.5220(5) 0.066(4) Uani 1 1 d . U . . .
H20 H 0.4848 0.2961 0.5463 0.080 Uiso 1 1 calc R . . . .
C21 C 0.3273(4) 0.3186(3) 0.5070(6) 0.063(3) Uani 1 1 d . U . . .
H21A H 0.3162 0.2964 0.5124 0.075 Uiso 1 1 calc R . . . .
H21B H 0.3085 0.3280 0.4760 0.075 Uiso 1 1 calc R . . . .
C22 C 0.3196(4) 0.3381(4) 0.5604(6) 0.058(3) Uani 1 1 d . U . . .
C23 C 0.3131(5) 0.3220(4) 0.6093(6) 0.071(4) Uani 1 1 d . U . . .
H23 H 0.3122 0.2995 0.6084 0.086 Uiso 1 1 calc R . . . .
C24 C 0.3079(4) 0.3368(4) 0.6588(6) 0.062(3) Uani 1 1 d . U . . .
H24 H 0.3029 0.3253 0.6921 0.075 Uiso 1 1 calc R . . . .
C25 C 0.3105(4) 0.3711(3) 0.6585(5) 0.057(3) Uani 1 1 d D U . . .
C26 C 0.3178(4) 0.3872(4) 0.6107(6) 0.060(3) Uani 1 1 d . U . . .
H26 H 0.3201 0.4097 0.6109 0.072 Uiso 1 1 calc R . . . .
C27 C 0.3220(5) 0.3705(4) 0.5612(6) 0.066(3) Uani 1 1 d . U . . .
H27 H 0.3266 0.3817 0.5276 0.080 Uiso 1 1 calc R . . . .
C28 C 0.3085(4) 0.3879(4) 0.7125(6) 0.056(3) Uani 1 1 d D U . . .
C29 C 0.3083(4) 0.3866(3) 0.8065(6) 0.057(3) Uani 1 1 d D U . . .
C30 C 0.3024(4) 0.4337(3) 0.7640(6) 0.057(3) Uani 1 1 d D U . . .
C31 C 0.2972(4) 0.4686(3) 0.7644(6) 0.062(3) Uani 1 1 d D U . . .
C32 C 0.2929(5) 0.4870(4) 0.7191(7) 0.069(3) Uani 1 1 d . U . . .
H32 H 0.2938 0.4772 0.6837 0.083 Uiso 1 1 calc R . . . .
C33 C 0.2867(5) 0.5220(4) 0.7222(7) 0.071(3) Uani 1 1 d . U . . .
H33 H 0.2831 0.5351 0.6906 0.085 Uiso 1 1 calc R . . . .
C34 C 0.2869(5) 0.5336(4) 0.7772(7) 0.067(3) Uani 1 1 d . U . . .
C35 C 0.2910(5) 0.5157(4) 0.8220(7) 0.075(4) Uani 1 1 d . U . . .
H35 H 0.2901 0.5250 0.8578 0.090 Uiso 1 1 calc R . . . .
C36 C 0.2964(4) 0.4836(4) 0.8160(6) 0.068(3) Uani 1 1 d . U . . .
H36 H 0.2997 0.4710 0.8483 0.081 Uiso 1 1 calc R . . . .
C37 C 0.2815(5) 0.5694(3) 0.7812(7) 0.076(4) Uani 1 1 d . U . . .
H37A H 0.2672 0.5753 0.8174 0.091 Uiso 1 1 calc R . . . .
H37B H 0.2596 0.5772 0.7516 0.091 Uiso 1 1 calc R . . . .
C38 C 0.3449(5) 0.5917(3) 0.7222(6) 0.065(4) Uani 1 1 d . U . . .
H38 H 0.3218 0.5918 0.6928 0.078 Uiso 1 1 calc R . . . .
C39 C 0.3967(5) 0.5995(3) 0.7137(6) 0.071(4) Uani 1 1 d . U . . .
H39 H 0.4070 0.6052 0.6775 0.085 Uiso 1 1 calc R . . . .
C40 C 0.4292(5) 0.5990(3) 0.7526(5) 0.051(3) Uani 1 1 d . U . . .
C41 C 0.4124(5) 0.5920(3) 0.8050(6) 0.062(4) Uani 1 1 d . U . . .
H41 H 0.4346 0.5926 0.8353 0.075 Uiso 1 1 calc R . . . .
C42 C 0.3648(5) 0.5844(3) 0.8143(6) 0.058(3) Uani 1 1 d . U . . .
H42 H 0.3549 0.5790 0.8508 0.069 Uiso 1 1 calc R . . . .
C43 C 0.4817(5) 0.6026(3) 0.7452(5) 0.055(3) Uani 1 1 d . U . . .
C44 C 0.5014(5) 0.5938(4) 0.6937(6) 0.076(4) Uani 1 1 d . U . . .
H44 H 0.4799 0.5867 0.6653 0.092 Uiso 1 1 calc R . . . .
C45 C 0.5499(5) 0.5949(3) 0.6833(6) 0.069(4) Uani 1 1 d . U . . .
H45 H 0.5631 0.5882 0.6489 0.082 Uiso 1 1 calc R . . . .
C46 C 0.5658(5) 0.6135(3) 0.7751(6) 0.068(4) Uani 1 1 d . U . . .
H46 H 0.5891 0.6180 0.8032 0.082 Uiso 1 1 calc R . . . .
C47 C 0.5133(5) 0.6143(4) 0.7863(6) 0.093(6) Uani 1 1 d . U . . .
H47 H 0.5009 0.6225 0.8201 0.112 Uiso 1 1 calc R . . . .
C48 C 0.6349(5) 0.6029(4) 0.7137(6) 0.072(3) Uani 1 1 d . U . . .
H48A H 0.6537 0.6150 0.7417 0.086 Uiso 1 1 calc R . . . .
H48B H 0.6430 0.6114 0.6766 0.086 Uiso 1 1 calc R . . . .
C49 C 0.6486(4) 0.5669(4) 0.7169(6) 0.061(3) Uani 1 1 d . U . . .
C50 C 0.6585(5) 0.5534(4) 0.6687(6) 0.068(4) Uani 1 1 d . U . . .
H50 H 0.6594 0.5654 0.6354 0.082 Uiso 1 1 calc R . . . .
C51 C 0.6675(5) 0.5205(4) 0.6687(6) 0.073(4) Uani 1 1 d . U . . .
H51 H 0.6742 0.5098 0.6349 0.087 Uiso 1 1 calc R . . . .
C52 C 0.6666(4) 0.5033(3) 0.7201(6) 0.065(3) Uani 1 1 d D U . . .
C53 C 0.6571(5) 0.5193(4) 0.7655(6) 0.075(4) Uani 1 1 d . U . . .
H53 H 0.6554 0.5080 0.7994 0.089 Uiso 1 1 calc R . . . .
C54 C 0.6489(4) 0.5540(4) 0.7671(6) 0.063(3) Uani 1 1 d . U . . .
H54 H 0.6443 0.5658 0.8003 0.075 Uiso 1 1 calc R . . . .
C55 C 0.6863(4) 0.4088(3) 0.8283(5) 0.055(3) Uani 1 1 d D U . . .
C56 C 0.6867(4) 0.3742(4) 0.8277(6) 0.067(3) Uani 1 1 d . U . . .
H56 H 0.6849 0.3623 0.7944 0.080 Uiso 1 1 calc R . . . .
C57 C 0.6899(4) 0.3599(4) 0.8799(6) 0.063(3) Uani 1 1 d . U . . .
H57 H 0.6904 0.3374 0.8823 0.075 Uiso 1 1 calc R . . . .
C58 C 0.6923(4) 0.3775(4) 0.9276(6) 0.066(3) Uani 1 1 d . U . . .
C59 C 0.6915(4) 0.4113(4) 0.9255(6) 0.069(3) Uani 1 1 d . U . . .
H59 H 0.6938 0.4240 0.9578 0.082 Uiso 1 1 calc R . . . .
C60 C 0.6875(5) 0.4234(4) 0.8763(6) 0.072(4) Uani 1 1 d . U . . .
H60 H 0.6852 0.4459 0.8749 0.086 Uiso 1 1 calc R . . . .
C61 C 0.6936(5) 0.3602(4) 0.9843(6) 0.066(3) Uani 1 1 d . U . . .
H61A H 0.7142 0.3409 0.9815 0.079 Uiso 1 1 calc R . . . .
H61B H 0.7081 0.3743 1.0127 0.079 Uiso 1 1 calc R . . . .
C62 C 0.6282(6) 0.3198(4) 0.9933(7) 0.092(5) Uani 1 1 d . U . . .
H62 H 0.6518 0.3039 0.9850 0.111 Uiso 1 1 calc R . . . .
C63 C 0.5792(5) 0.3123(4) 0.9981(6) 0.078(4) Uani 1 1 d . U . . .
H63 H 0.5685 0.2915 0.9891 0.094 Uiso 1 1 calc R . . . .
C64 C 0.5449(5) 0.3348(4) 1.0159(6) 0.067(3) Uani 1 1 d . U . . .
C65 C 0.5627(6) 0.3666(4) 1.0254(7) 0.097(5) Uani 1 1 d . U . . .
H65 H 0.5411 0.3836 1.0338 0.116 Uiso 1 1 calc R . . . .
C66 C 0.6125(6) 0.3712(4) 1.0216(6) 0.082(4) Uani 1 1 d . U . . .
H66 H 0.6256 0.3905 1.0353 0.098 Uiso 1 1 calc R . . . .
C67 C 0.4931(5) 0.3292(4) 1.0191(6) 0.069(4) Uani 1 1 d . U . . .
C68 C 0.4711(5) 0.3058(4) 0.9847(6) 0.077(4) Uani 1 1 d . U . . .
H68 H 0.4907 0.2921 0.9627 0.092 Uiso 1 1 calc R . . . .
C69 C 0.4204(5) 0.3033(4) 0.9839(6) 0.081(5) Uani 1 1 d . U . . .
H69 H 0.4057 0.2885 0.9594 0.097 Uiso 1 1 calc R . . . .
C70 C 0.4113(6) 0.3402(4) 1.0498(6) 0.079(4) Uani 1 1 d . U . . .
H70 H 0.3902 0.3513 1.0743 0.095 Uiso 1 1 calc R . . . .
C71 C 0.4622(5) 0.3458(4) 1.0525(6) 0.078(4) Uani 1 1 d . U . . .
H71 H 0.4748 0.3610 1.0777 0.093 Uiso 1 1 calc R . . . .
C72 C 0.3387(5) 0.3172(4) 1.0096(6) 0.071(3) Uani 1 1 d . U . . .
H72A H 0.3222 0.3263 1.0424 0.085 Uiso 1 1 calc R . . . .
H72B H 0.3292 0.2946 1.0062 0.085 Uiso 1 1 calc R . . . .
C73 C 0.3249(4) 0.3351(4) 0.9585(6) 0.063(3) Uani 1 1 d . U . . .
C74 C 0.3221(5) 0.3686(4) 0.9570(6) 0.072(4) Uani 1 1 d . U . . .
H74 H 0.3250 0.3802 0.9906 0.086 Uiso 1 1 calc R . . . .
C75 C 0.3150(4) 0.3850(4) 0.9075(6) 0.061(3) Uani 1 1 d . U . . .
H75 H 0.3122 0.4075 0.9074 0.073 Uiso 1 1 calc R . . . .
C76 C 0.3122(4) 0.3681(3) 0.8586(5) 0.058(3) Uani 1 1 d D U . . .
C77 C 0.3146(4) 0.3352(4) 0.8581(7) 0.069(3) Uani 1 1 d . U . . .
H77 H 0.3120 0.3242 0.8239 0.082 Uiso 1 1 calc R . . . .
C78 C 0.3206(5) 0.3182(4) 0.9060(6) 0.074(4) Uani 1 1 d . U . . .
H78 H 0.3221 0.2956 0.9050 0.088 Uiso 1 1 calc R . . . .
O1 O 0.4212(6) 0.5188(5) 0.7364(8) 0.171(6) Uani 1 1 d . U . . .
C79 C 0.4214(7) 0.5026(8) 0.7812(13) 0.149(7) Uani 1 1 d . U . . .
H79 H 0.4168 0.5161 0.8122 0.179 Uiso 1 1 calc R . . . .
C80 C 0.4259(9) 0.4733(8) 0.7976(8) 0.150(6) Uani 1 1 d D U . . .
C81 C 0.4253(7) 0.4652(6) 0.8505(9) 0.143(6) Uani 1 1 d D U . . .
H81 H 0.4204 0.4822 0.8757 0.172 Uiso 1 1 calc R . . . .
C82 C 0.4305(7) 0.4369(5) 0.8735(11) 0.133(5) Uani 1 1 d D U . . .
H82 H 0.4344 0.4350 0.9125 0.160 Uiso 1 1 calc R . . . .
C83 C 0.4403(8) 0.3347(7) 0.7314(8) 0.138(6) Uani 1 1 d D U . . .
H83 H 0.4389 0.3133 0.7439 0.165 Uiso 1 1 calc R . . . .
C84 C 0.4427(8) 0.3405(7) 0.6771(11) 0.148(6) Uani 1 1 d . U . . .
H84 H 0.4474 0.3233 0.6524 0.178 Uiso 1 1 calc R . . . .
C85 C 0.4386(7) 0.3715(5) 0.6550(11) 0.133(5) Uani 1 1 d D U . . .
H85 H 0.4385 0.3748 0.6162 0.160 Uiso 1 1 calc R . . . .
C86 C 0.4344(7) 0.3975(7) 0.6924(11) 0.132(5) Uani 1 1 d . U . . .
C87 C 0.4294(6) 0.4283(4) 0.6678(10) 0.125(5) Uani 1 1 d D U . . .
H87 H 0.4282 0.4302 0.6287 0.149 Uiso 1 1 calc R . . . .
C88 C 0.4262(5) 0.4564(6) 0.7015(8) 0.124(5) Uani 1 1 d D U . . .
H88 H 0.4240 0.4773 0.6870 0.149 Uiso 1 1 calc R . . . .
C89 C 0.4269(5) 0.4485(5) 0.7640(11) 0.120(4) Uani 1 1 d D U . . .
C90 C 0.4333(6) 0.3996(6) 0.7538(11) 0.126(4) Uani 1 1 d . U . . .
C91 C 0.4310(8) 0.4212(7) 0.7903(11) 0.137(5) Uani 1 1 d D U . . .
C92 C 0.4304(8) 0.4114(7) 0.8426(9) 0.137(5) Uani 1 1 d D U . . .
C93 C 0.4379(6) 0.3802(5) 0.8569(10) 0.134(5) Uani 1 1 d D U . . .
H93 H 0.4425 0.3779 0.8957 0.160 Uiso 1 1 calc R . . . .
C94 C 0.4408(7) 0.3494(7) 0.8285(8) 0.145(5) Uani 1 1 d D U . . .
H94 H 0.4429 0.3291 0.8455 0.174 Uiso 1 1 calc R . . . .
C95 C 0.4399(7) 0.3564(7) 0.7656(12) 0.136(5) Uani 1 1 d . U . . .
O2 O 0.5593(16) 0.3560(6) 0.5970(14) 0.329(14) Uani 1 1 d D U . . .
C96 C 0.5608(13) 0.3846(6) 0.5929(12) 0.222(9) Uani 1 1 d D U . . .
H96 H 0.5631 0.3913 0.5555 0.267 Uiso 1 1 calc R . . . .
C97 C 0.5465(6) 0.4906(7) 0.7377(9) 0.169(6) Uani 1 1 d D U . . .
H97 H 0.5413 0.5114 0.7236 0.203 Uiso 1 1 calc R . . . .
C98 C 0.5505(8) 0.4804(5) 0.7989(8) 0.179(6) Uani 1 1 d D U . . .
H98 H 0.5516 0.4974 0.8245 0.215 Uiso 1 1 calc R . . . .
C99 C 0.5625(7) 0.3720(8) 0.7648(9) 0.171(6) Uani 1 1 d D U . . .
H99 H 0.5614 0.3510 0.7789 0.205 Uiso 1 1 calc R . . . .
C100 C 0.5650(7) 0.3745(5) 0.7084(8) 0.167(6) Uani 1 1 d D U . . .
H100 H 0.5699 0.3562 0.6861 0.200 Uiso 1 1 calc R . . . .
C101 C 0.5567(5) 0.4282(5) 0.7229(6) 0.165(5) Uani 1 1 d D U . . .
C102 C 0.5603(5) 0.4033(4) 0.6854(8) 0.181(6) Uani 1 1 d DG U . . .
C103 C 0.5600(5) 0.4095(4) 0.6289(7) 0.183(6) Uani 1 1 d DG U . . .
C104 C 0.5561(5) 0.4405(5) 0.6099(5) 0.181(6) Uani 1 1 d G U . . .
H104 H 0.5559 0.4447 0.5713 0.217 Uiso 1 1 calc R . . . .
C105 C 0.5524(5) 0.4654(4) 0.6474(7) 0.189(6) Uani 1 1 d DG U . . .
H105 H 0.5497 0.4866 0.6345 0.227 Uiso 1 1 calc R . . . .
C106 C 0.5527(5) 0.4592(4) 0.7040(6) 0.180(6) Uani 1 1 d DG U . . .
C107 C 0.5527(5) 0.4516(4) 0.8220(8) 0.168(6) Uani 1 1 d D U . . .
C108 C 0.5524(7) 0.4455(5) 0.8785(7) 0.218(8) Uani 1 1 d DG U . . .
H108 H 0.5493 0.4625 0.9041 0.262 Uiso 1 1 calc R . . . .
C109 C 0.5566(7) 0.4145(5) 0.8977(6) 0.220(9) Uani 1 1 d G U . . .
H109 H 0.5564 0.4104 0.9364 0.265 Uiso 1 1 calc R . . . .
C110 C 0.5611(6) 0.3896(4) 0.8604(7) 0.204(7) Uani 1 1 d DG U . . .
H110 H 0.5640 0.3685 0.8735 0.245 Uiso 1 1 calc R . . . .
C111 C 0.5615(5) 0.3957(4) 0.8038(7) 0.177(6) Uani 1 1 d DG U . . .
C112 C 0.5573(5) 0.4267(5) 0.7846(6) 0.174(5) Uani 1 1 d DG U . . .
P3 P 0.43776(16) 0.42730(12) 0.47956(19) 0.0829(14) Uani 1 1 d . . . . .
F11 F 0.4790(3) 0.4200(2) 0.4344(3) 0.107(3) Uani 1 1 d . . . . .
F12 F 0.3966(4) 0.4350(3) 0.5212(4) 0.122(3) Uani 1 1 d . . . . .
F13 F 0.3995(3) 0.4073(2) 0.4430(3) 0.099(3) Uani 1 1 d . . . . .
F14 F 0.4512(4) 0.3958(2) 0.5134(4) 0.118(3) Uani 1 1 d . . . . .
F15 F 0.4755(3) 0.4463(3) 0.5141(4) 0.122(4) Uani 1 1 d . . . . .
F16 F 0.4242(3) 0.4572(2) 0.4437(4) 0.108(3) Uani 1 1 d . . . . .
P1 P 0.24892(19) 0.34965(13) 0.3696(2) 0.0959(16) Uani 1 1 d . . . . .
F1 F 0.2990(4) 0.3326(3) 0.3672(5) 0.141(4) Uani 1 1 d . . . . .
F2 F 0.2039(4) 0.3714(4) 0.3762(5) 0.166(6) Uani 1 1 d . . . . .
F3 F 0.2286(5) 0.3273(2) 0.4178(4) 0.122(4) Uani 1 1 d . . . . .
F4 F 0.2299(6) 0.3250(4) 0.3253(4) 0.183(6) Uani 1 1 d . . . . .
F5 F 0.2698(4) 0.3718(3) 0.3235(6) 0.176(6) Uani 1 1 d . . . . .
F6 F 0.2735(4) 0.3710(3) 0.4169(6) 0.155(5) Uani 1 1 d . . . . .
P4 P 0.5393(3) 0.5574(2) 0.9048(3) 0.150(3) Uani 1 1 d . . . . .
F17 F 0.5833(7) 0.5366(4) 0.8986(9) 0.234(9) Uani 1 1 d . . . . .
F18 F 0.4954(4) 0.5795(3) 0.9082(5) 0.135(4) Uani 1 1 d . . . . .
F19 F 0.5067(6) 0.5279(4) 0.9151(7) 0.188(6) Uani 1 1 d . . . . .
F20 F 0.5277(7) 0.5522(4) 0.8394(5) 0.196(6) Uani 1 1 d . . . . .
F21 F 0.5710(5) 0.5909(4) 0.8889(7) 0.184(6) Uani 1 1 d . . . . .
F22 F 0.5518(5) 0.5676(3) 0.9641(5) 0.137(4) Uani 1 1 d . . . . .
P5 P 0.7222(2) 0.6248(3) 0.8584(3) 0.163(4) Uani 1 1 d . . . . .
F23 F 0.6660(4) 0.6216(5) 0.8556(6) 0.215(8) Uani 1 1 d . . . . .
F24 F 0.7811(4) 0.6243(5) 0.8644(5) 0.247(11) Uani 1 1 d . . . . .
F25 F 0.7263(5) 0.6336(5) 0.7956(5) 0.194(7) Uani 1 1 d . . . . .
F26 F 0.7267(5) 0.5887(6) 0.8450(7) 0.216(9) Uani 1 1 d . . . . .
F27 F 0.7201(4) 0.6222(4) 0.9178(5) 0.173(7) Uani 1 1 d . . . . .
F28 F 0.7175(6) 0.6616(5) 0.8730(7) 0.189(6) Uani 1 1 d . . . . .
N13 N 0.3977(9) 0.5654(5) 0.5918(8) 0.143(8) Uani 1 1 d . . . . .
C1BA C 0.4151(7) 0.5414(6) 0.5851(10) 0.106(7) Uani 1 1 d . . . . .
C148 C 0.4444(10) 0.5148(5) 0.5671(12) 0.158(10) Uani 1 1 d . . . . .
H14A H 0.4363 0.4961 0.5894 0.237 Uiso 1 1 calc GR . . . .
H14B H 0.4792 0.5199 0.5716 0.237 Uiso 1 1 calc GR . . . .
H14C H 0.4376 0.5104 0.5280 0.237 Uiso 1 1 calc GR . . . .
P6 P 0.7161(2) 0.2500 0.9441(4) 0.105(3) Uani 1 2 d S T P . .
F29 F 0.7736(6) 0.2500 0.9310(10) 0.168(9) Uani 1 2 d S T P . .
F30 F 0.6615(4) 0.2500 0.9658(7) 0.119(5) Uani 1 2 d S T P . .
F31 F 0.7034(6) 0.2769(2) 0.9003(5) 0.152(5) Uani 1 1 d . . . . .
F32 F 0.7276(3) 0.2780(2) 0.9879(5) 0.111(3) Uani 1 1 d . . . . .
P7 P 0.7289(3) 0.2500 0.5034(7) 0.182(6) Uani 1 2 d S T P . .
F33 F 0.7832(4) 0.2500 0.5267(7) 0.121(5) Uani 1 2 d S T P . .
F34 F 0.7180(5) 0.2211(3) 0.5337(10) 0.211(10) Uani 1 1 d . . . . .
F35 F 0.6749(5) 0.2500 0.4704(10) 0.177(9) Uani 1 2 d S T P . .
F36 F 0.7454(5) 0.2782(3) 0.4553(8) 0.171(6) Uani 1 1 d . . . . .
P2 P 0.4180(5) 0.2500 0.8392(4) 0.154(4) Uani 1 2 d S T P . .
F7 F 0.4413(10) 0.2500 0.7812(9) 0.190(9) Uani 1 2 d S T P . .
F8 F 0.3868(6) 0.2776(3) 0.8160(6) 0.180(6) Uani 1 1 d . . . . .
F9 F 0.3916(8) 0.2500 0.8960(9) 0.171(8) Uani 1 2 d S T P . .
F10 F 0.4524(11) 0.2782(4) 0.8597(6) 0.254(12) Uani 1 1 d . . . . .
Br1 Br 0.3685(10) 0.5511(5) 0.9465(7) 0.155(9) Uani 0.125 1 d . . . . .
Br2 Br 0.6865(14) 0.5276(7) 1.0034(17) 0.28(2) Uani 0.125 1 d . . . A 1
Br3 Br 0.7188(10) 0.4835(5) 0.9917(9) 0.177(11) Uani 0.125 1 d . . . B 2
Br4 Br 0.5412(7) 0.2500 0.6015(15) 0.259(14) Uani 0.25 2 d S T P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 C1 1.283(16) . ?
N1 C2 1.303(17) . ?
N2 C2 1.435(18) . ?
N2 C3 1.333(16) . ?
N3 C1 1.413(17) . ?
N3 C3 1.287(16) . ?
N4 C10 1.494(18) . ?
N4 C11 1.312(16) . ?
N4 C15 1.392(17) . ?
N5 C18 1.281(16) . ?
N5 C19 1.319(16) . ?
N5 C21 1.544(16) . ?
N6 C28 1.312(16) . ?
N6 C29 1.363(16) . ?
N7 C29 1.342(16) . ?
N7 C30 1.295(16) . ?
N8 C28 1.362(17) . ?
N8 C30 1.382(16) . ?
N9 C37 1.533(17) . ?
N9 C38 1.357(16) . ?
N9 C42 1.298(15) . ?
N10 C45 1.370(16) . ?
N10 C46 1.303(16) . ?
N10 C48 1.554(17) . ?
N11 C61 1.517(17) . ?
N11 C62 1.386(19) . ?
N11 C66 1.270(17) . ?
N12 C69 1.281(16) . ?
N12 C70 1.296(17) . ?
N12 C72 1.485(17) . ?
C1 C4 1.455(14) . ?
C2 C55 1.482(13) . ?
C3 C52 1.523(14) . ?
C4 C5 1.352(19) . ?
C4 C9 1.45(2) . ?
C5 C6 1.266(19) . ?
C6 C7 1.43(2) . ?
C7 C8 1.38(2) . ?
C7 C10 1.47(2) . ?
C8 C9 1.39(2) . ?
C11 C12 1.34(2) . ?
C12 C13 1.365(19) . ?
C13 C14 1.444(19) . ?
C13 C16 1.543(19) . ?
C14 C15 1.323(19) . ?
C16 C17 1.329(17) . ?
C16 C20 1.397(17) . ?
C17 C18 1.318(19) . ?
C19 C20 1.405(18) . ?
C21 C22 1.546(18) . ?
C22 C23 1.372(19) . ?
C22 C27 1.366(18) . ?
C23 C24 1.358(18) . ?
C24 C25 1.447(19) . ?
C25 C26 1.353(17) . ?
C25 C28 1.485(13) . ?
C26 C27 1.392(18) . ?
C29 C76 1.484(13) . ?
C30 C31 1.479(14) . ?
C31 C32 1.346(18) . ?
C31 C36 1.397(18) . ?
C32 C33 1.49(2) . ?
C33 C34 1.42(2) . ?
C34 C35 1.324(19) . ?
C34 C37 1.52(2) . ?
C35 C36 1.368(19) . ?
C38 C39 1.468(19) . ?
C39 C40 1.292(17) . ?
C40 C41 1.379(17) . ?
C40 C43 1.454(18) . ?
C41 C42 1.360(18) . ?
C43 C44 1.406(18) . ?
C43 C47 1.405(18) . ?
C44 C45 1.350(19) . ?
C46 C47 1.459(19) . ?
C48 C49 1.56(2) . ?
C49 C50 1.324(18) . ?
C49 C54 1.330(18) . ?
C50 C51 1.408(19) . ?
C51 C52 1.439(19) . ?
C52 C53 1.313(18) . ?
C53 C54 1.48(2) . ?
C55 C56 1.457(19) . ?
C55 C60 1.314(18) . ?
C56 C57 1.399(18) . ?
C57 C58 1.374(18) . ?
C58 C59 1.42(2) . ?
C58 C61 1.551(19) . ?
C59 C60 1.297(18) . ?
C62 C63 1.38(2) . ?
C63 C64 1.403(19) . ?
C64 C65 1.44(2) . ?
C64 C67 1.44(2) . ?
C65 C66 1.38(2) . ?
C67 C68 1.425(19) . ?
C67 C71 1.362(18) . ?
C68 C69 1.39(2) . ?
C70 C71 1.41(2) . ?
C72 C73 1.496(19) . ?
C73 C74 1.413(19) . ?
C73 C78 1.463(19) . ?
C74 C75 1.395(18) . ?
C75 C76 1.382(17) . ?
C76 C77 1.390(18) . ?
C77 C78 1.371(19) . ?
O1 C79 1.28(3) . ?
C79 C80 1.30(3) . ?
C80 C81 1.323(12) . ?
C80 C89 1.323(12) . ?
C81 C82 1.326(11) . ?
C82 C92 1.307(12) . ?
C83 C84 1.34(3) . ?
C83 C95 1.23(3) . ?
C84 C85 1.41(3) . ?
C85 C86 1.43(3) . ?
C86 C87 1.43(3) . ?
C86 C90 1.49(3) . ?
C87 C88 1.44(2) . ?
C88 C89 1.55(3) . ?
C89 C91 1.319(11) . ?
C90 C91 1.27(3) . ?
C90 C95 1.85(4) . ?
C91 C92 1.330(12) . ?
C92 C93 1.38(3) . ?
C93 C94 1.47(3) . ?
C94 C95 1.55(3) . ?
O2 C96 1.210(18) . ?
C96 C103 1.363(18) . ?
C97 C98 1.54(3) . ?
C97 C106 1.56(2) . ?
C98 C107 1.338(18) . ?
C99 C100 1.37(2) . ?
C99 C111 1.37(2) . ?
C100 C102 1.345(18) . ?
C101 C102 1.3900 . ?
C101 C106 1.3900 . ?
C101 C112 1.492(19) . ?
C102 C103 1.3900 . ?
C103 C104 1.3900 . ?
C104 C105 1.3900 . ?
C105 C106 1.3900 . ?
C107 C108 1.3900 . ?
C107 C112 1.3900 . ?
C108 C109 1.3900 . ?
C109 C110 1.3900 . ?
C110 C111 1.3900 . ?
C111 C112 1.3900 . ?
P3 F11 1.599(10) . ?
P3 F12 1.544(10) . ?
P3 F13 1.609(10) . ?
P3 F14 1.603(10) . ?
P3 F15 1.550(10) . ?
P3 F16 1.575(10) . ?
P1 F1 1.548(12) . ?
P1 F2 1.541(11) . ?
P1 F3 1.599(10) . ?
P1 F4 1.579(12) . ?
P1 F5 1.562(11) . ?
P1 F6 1.601(13) . ?
P4 F17 1.495(19) . ?
P4 F18 1.521(14) . ?
P4 F19 1.553(16) . ?
P4 F20 1.628(15) . ?
P4 F21 1.700(17) . ?
P4 F22 1.534(13) . ?
P5 F23 1.545(12) . ?
P5 F24 1.615(12) . ?
P5 F25 1.565(16) . ?
P5 F26 1.56(2) . ?
P5 F27 1.440(13) . ?
P5 F28 1.596(19) . ?
N13 C1BA 1.13(2) . ?
C1BA C148 1.44(3) . ?
P6 F29 1.603(15) . ?
P6 F30 1.582(13) . ?
P6 F31 1.589(12) 7_565 ?
P6 F31 1.589(12) . ?
P6 F32 1.616(12) . ?
P6 F32 1.616(11) 7_565 ?
P7 F33 1.588(15) . ?
P7 F34 1.454(18) . ?
P7 F34 1.454(18) 7_565 ?
P7 F35 1.676(17) . ?
P7 F36 1.723(18) . ?
P7 F36 1.723(18) 7_565 ?
P2 F7 1.54(2) . ?
P2 F8 1.547(14) . ?
P2 F8 1.547(14) 7_565 ?
P2 F9 1.550(19) . ?
P2 F10 1.593(19) 7_565 ?
P2 F10 1.593(19) . ?

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 N1 C2 122.6(13) . . ?
C3 N2 C2 109.8(12) . . ?
C3 N3 C1 113.6(12) . . ?
C11 N4 C10 120.0(13) . . ?
C11 N4 C15 121.6(12) . . ?
C15 N4 C10 118.0(12) . . ?
C18 N5 C19 121.5(12) . . ?
C18 N5 C21 121.4(12) . . ?
C19 N5 C21 117.1(11) . . ?
C28 N6 C29 116.2(12) . . ?
C30 N7 C29 116.7(12) . . ?
C28 N8 C30 114.3(12) . . ?
C38 N9 C37 114.5(12) . . ?
C42 N9 C37 123.3(12) . . ?
C42 N9 C38 121.1(12) . . ?
C45 N10 C48 114.4(11) . . ?
C46 N10 C45 126.9(11) . . ?
C46 N10 C48 117.3(11) . . ?
C62 N11 C61 117.3(12) . . ?
C66 N11 C61 121.7(13) . . ?
C66 N11 C62 121.0(13) . . ?
C69 N12 C70 120.6(13) . . ?
C69 N12 C72 119.3(13) . . ?
C70 N12 C72 120.1(12) . . ?
N1 C1 N3 120.4(13) . . ?
N1 C1 C4 126.8(15) . . ?
N3 C1 C4 112.8(14) . . ?
N1 C2 N2 121.8(12) . . ?
N1 C2 C55 125.4(15) . . ?
N2 C2 C55 112.8(13) . . ?
N2 C3 C52 111.8(13) . . ?
N3 C3 N2 131.6(14) . . ?
N3 C3 C52 116.5(14) . . ?
C5 C4 C1 130.2(16) . . ?
C5 C4 C9 117.2(15) . . ?
C9 C4 C1 112.3(15) . . ?
C6 C5 C4 127.5(17) . . ?
C5 C6 C7 118.4(17) . . ?
C6 C7 C10 121.6(15) . . ?
C8 C7 C6 117.9(17) . . ?
C8 C7 C10 120.6(16) . . ?
C7 C8 C9 122.0(17) . . ?
C8 C9 C4 116.2(15) . . ?
C7 C10 N4 106.3(11) . . ?
N4 C11 C12 122.4(15) . . ?
C11 C12 C13 118.4(15) . . ?
C12 C13 C14 120.0(13) . . ?
C12 C13 C16 118.6(13) . . ?
C14 C13 C16 121.3(13) . . ?
C15 C14 C13 118.5(14) . . ?
C14 C15 N4 119.1(14) . . ?
C17 C16 C13 124.9(13) . . ?
C17 C16 C20 118.1(12) . . ?
C20 C16 C13 116.9(12) . . ?
C18 C17 C16 121.6(15) . . ?
N5 C18 C17 121.9(15) . . ?
N5 C19 C20 119.2(13) . . ?
C16 C20 C19 117.3(13) . . ?
N5 C21 C22 106.3(10) . . ?
C23 C22 C21 118.2(14) . . ?
C27 C22 C21 122.5(14) . . ?
C27 C22 C23 119.1(15) . . ?
C24 C23 C22 123.0(16) . . ?
C23 C24 C25 116.6(15) . . ?
C24 C25 C28 117.8(14) . . ?
C26 C25 C24 120.8(13) . . ?
C26 C25 C28 121.2(14) . . ?
C25 C26 C27 119.4(14) . . ?
C22 C27 C26 121.0(15) . . ?
N6 C28 N8 124.3(13) . . ?
N6 C28 C25 117.7(13) . . ?
N8 C28 C25 117.9(14) . . ?
N6 C29 C76 118.3(13) . . ?
N7 C29 N6 123.5(13) . . ?
N7 C29 C76 118.2(13) . . ?
N7 C30 N8 124.8(13) . . ?
N7 C30 C31 120.0(14) . . ?
N8 C30 C31 115.2(14) . . ?
C32 C31 C30 125.1(15) . . ?
C32 C31 C36 117.7(14) . . ?
C36 C31 C30 117.2(14) . . ?
C31 C32 C33 122.6(15) . . ?
C34 C33 C32 113.1(15) . . ?
C33 C34 C37 113.8(15) . . ?
C35 C34 C33 124.6(15) . . ?
C35 C34 C37 121.6(15) . . ?
C34 C35 C36 119.2(16) . . ?
C35 C36 C31 122.8(16) . . ?
C34 C37 N9 108.2(10) . . ?
N9 C38 C39 115.2(13) . . ?
C40 C39 C38 123.8(14) . . ?
C39 C40 C41 116.4(13) . . ?
C39 C40 C43 125.9(13) . . ?
C41 C40 C43 117.5(12) . . ?
C42 C41 C40 121.3(13) . . ?
N9 C42 C41 122.1(13) . . ?
C44 C43 C40 117.3(12) . . ?
C44 C43 C47 118.9(12) . . ?
C47 C43 C40 123.8(12) . . ?
C45 C44 C43 122.0(14) . . ?
C44 C45 N10 116.7(13) . . ?
N10 C46 C47 116.9(13) . . ?
C43 C47 C46 117.7(13) . . ?
N10 C48 C49 108.3(10) . . ?
C50 C49 C48 115.0(14) . . ?
C50 C49 C54 128.7(15) . . ?
C54 C49 C48 116.3(14) . . ?
C49 C50 C51 117.4(15) . . ?
C50 C51 C52 119.4(14) . . ?
C51 C52 C3 120.8(14) . . ?
C53 C52 C3 121.4(15) . . ?
C53 C52 C51 117.8(14) . . ?
C52 C53 C54 124.0(15) . . ?
C49 C54 C53 112.4(14) . . ?
C56 C55 C2 113.0(13) . . ?
C60 C55 C2 128.5(15) . . ?
C60 C55 C56 118.5(14) . . ?
C57 C56 C55 115.0(14) . . ?
C58 C57 C56 121.8(15) . . ?
C57 C58 C59 120.6(15) . . ?
C57 C58 C61 119.2(14) . . ?
C59 C58 C61 120.1(14) . . ?
C60 C59 C58 115.4(16) . . ?
C59 C60 C55 128.7(17) . . ?
N11 C61 C58 109.5(10) . . ?
C63 C62 N11 118.1(15) . . ?
C62 C63 C64 121.2(15) . . ?
C63 C64 C65 116.9(13) . . ?
C63 C64 C67 124.3(15) . . ?
C67 C64 C65 118.4(14) . . ?
C66 C65 C64 116.8(16) . . ?
N11 C66 C65 124.1(17) . . ?
C68 C67 C64 119.9(13) . . ?
C71 C67 C64 123.9(14) . . ?
C71 C67 C68 116.2(13) . . ?
C69 C68 C67 118.7(14) . . ?
N12 C69 C68 122.7(15) . . ?
N12 C70 C71 121.7(14) . . ?
C67 C71 C70 119.8(15) . . ?
N12 C72 C73 106.2(11) . . ?
C74 C73 C72 122.6(14) . . ?
C74 C73 C78 117.5(15) . . ?
C78 C73 C72 119.2(14) . . ?
C75 C74 C73 121.7(15) . . ?
C76 C75 C74 119.0(14) . . ?
C75 C76 C29 117.3(13) . . ?
C75 C76 C77 121.4(14) . . ?
C77 C76 C29 121.3(14) . . ?
C78 C77 C76 121.4(15) . . ?
C77 C78 C73 119.0(15) . . ?
O1 C79 C80 140(3) . . ?
C79 C80 C81 122(3) . . ?
C79 C80 C89 124(2) . . ?
C89 C80 C81 113(3) . . ?
C80 C81 C82 129(3) . . ?
C92 C82 C81 120(3) . . ?
C95 C83 C84 121(3) . . ?
C83 C84 C85 122(3) . . ?
C86 C85 C84 119(3) . . ?
C85 C86 C87 116(2) . . ?
C85 C86 C90 133(3) . . ?
C87 C86 C90 111(2) . . ?
C86 C87 C88 121(2) . . ?
C87 C88 C89 112(2) . . ?
C80 C89 C88 115.4(18) . . ?
C91 C89 C80 113(3) . . ?
C91 C89 C88 131(2) . . ?
C86 C90 C95 95(2) . . ?
C91 C90 C86 137(3) . . ?
C91 C90 C95 127(2) . . ?
C89 C91 C92 137(3) . . ?
C90 C91 C89 107(2) . . ?
C90 C91 C92 116(3) . . ?
C82 C92 C91 107(3) . . ?
C82 C92 C93 130(2) . . ?
C93 C92 C91 122(2) . . ?
C94 C93 C92 137(2) . . ?
C93 C94 C95 107(2) . . ?
C83 C95 C90 129(3) . . ?
C83 C95 C94 121(3) . . ?
C94 C95 C90 110(2) . . ?
O2 C96 C103 136(3) . . ?
C106 C97 C98 105(2) . . ?
C107 C98 C97 131.0(19) . . ?
C111 C99 C100 129(3) . . ?
C102 C100 C99 119(2) . . ?
C102 C101 C106 120.0 . . ?
C102 C101 C112 128.2(16) . . ?
C106 C101 C112 111.8(16) . . ?
C100 C102 C101 114.8(13) . . ?
C100 C102 C103 125.2(13) . . ?
C101 C102 C103 120.0 . . ?
C96 C103 C102 118.8(18) . . ?
C96 C103 C104 121.1(18) . . ?
C102 C103 C104 120.0 . . ?
C105 C104 C103 120.0 . . ?
C104 C105 C106 120.0 . . ?
C101 C106 C97 129.3(13) . . ?
C105 C106 C97 110.7(13) . . ?
C105 C106 C101 120.0 . . ?
C98 C107 C108 125.2(13) . . ?
C98 C107 C112 114.7(13) . . ?
C108 C107 C112 120.0 . . ?
C109 C108 C107 120.0 . . ?
C108 C109 C110 120.0 . . ?
C109 C110 C111 120.0 . . ?
C99 C111 C110 122.7(16) . . ?
C99 C111 C112 117.2(16) . . ?
C112 C111 C110 120.0 . . ?
C107 C112 C101 127.9(16) . . ?
C111 C112 C101 112.0(16) . . ?
C111 C112 C107 120.0 . . ?
F11 P3 F13 89.0(5) . . ?
F11 P3 F14 91.5(6) . . ?
F12 P3 F11 177.6(6) . . ?
F12 P3 F13 89.6(6) . . ?
F12 P3 F14 90.5(6) . . ?
F12 P3 F15 91.5(6) . . ?
F12 P3 F16 91.1(6) . . ?
F14 P3 F13 89.8(6) . . ?
F15 P3 F11 89.9(5) . . ?
F15 P3 F13 178.9(6) . . ?
F15 P3 F14 90.1(6) . . ?
F15 P3 F16 92.2(6) . . ?
F16 P3 F11 86.9(6) . . ?
F16 P3 F13 87.9(5) . . ?
F16 P3 F14 177.2(6) . . ?
F1 P1 F3 93.4(7) . . ?
F1 P1 F4 87.6(9) . . ?
F1 P1 F5 85.9(6) . . ?
F1 P1 F6 85.2(7) . . ?
F2 P1 F1 170.3(9) . . ?
F2 P1 F3 89.8(7) . . ?
F2 P1 F4 101.6(10) . . ?
F2 P1 F5 90.6(6) . . ?
F2 P1 F6 85.8(8) . . ?
F3 P1 F6 87.5(7) . . ?
F4 P1 F3 89.4(6) . . ?
F4 P1 F6 172.1(9) . . ?
F5 P1 F3 178.5(9) . . ?
F5 P1 F4 91.9(9) . . ?
F5 P1 F6 91.1(8) . . ?
F17 P4 F18 176.9(11) . . ?
F17 P4 F19 90.3(10) . . ?
F17 P4 F20 88.8(12) . . ?
F17 P4 F21 93.2(9) . . ?
F17 P4 F22 94.5(11) . . ?
F18 P4 F19 91.8(9) . . ?
F18 P4 F20 88.9(9) . . ?
F18 P4 F21 84.6(8) . . ?
F18 P4 F22 87.5(8) . . ?
F19 P4 F20 86.2(10) . . ?
F19 P4 F21 174.5(10) . . ?
F20 P4 F21 89.6(10) . . ?
F22 P4 F19 101.6(9) . . ?
F22 P4 F20 171.4(10) . . ?
F22 P4 F21 82.3(9) . . ?
F23 P5 F24 173.5(15) . . ?
F23 P5 F25 92.8(9) . . ?
F23 P5 F26 89.1(11) . . ?
F23 P5 F28 90.8(10) . . ?
F25 P5 F24 91.2(9) . . ?
F25 P5 F28 89.5(12) . . ?
F26 P5 F24 85.8(11) . . ?
F26 P5 F25 91.3(10) . . ?
F26 P5 F28 179.2(11) . . ?
F27 P5 F23 89.8(8) . . ?
F27 P5 F24 87.0(8) . . ?
F27 P5 F25 170.6(14) . . ?
F27 P5 F26 97.7(13) . . ?
F27 P5 F28 81.4(9) . . ?
F28 P5 F24 94.3(11) . . ?
N13 C1BA C148 166(2) . . ?
F29 P6 F32 86.5(8) . . ?
F29 P6 F32 86.5(8) . 7_565 ?
F30 P6 F29 172.0(13) . . ?
F30 P6 F31 90.8(8) . . ?
F30 P6 F31 90.8(8) . 7_565 ?
F30 P6 F32 88.1(6) . . ?
F30 P6 F32 88.1(6) . 7_565 ?
F31 P6 F29 94.8(9) . . ?
F31 P6 F29 94.8(9) 7_565 . ?
F31 P6 F31 91.1(10) 7_565 . ?
F31 P6 F32 178.2(8) . 7_565 ?
F31 P6 F32 87.5(6) 7_565 7_565 ?
F31 P6 F32 87.5(6) . . ?
F31 P6 F32 178.2(8) 7_565 . ?
F32 P6 F32 93.9(9) . 7_565 ?
F33 P7 F35 172.4(15) . . ?
F33 P7 F36 89.6(7) . . ?
F33 P7 F36 89.6(7) . 7_565 ?
F34 P7 F33 90.7(8) 7_565 . ?
F34 P7 F33 90.7(8) . . ?
F34 P7 F34 114(2) 7_565 . ?
F34 P7 F35 93.5(8) 7_565 . ?
F34 P7 F35 93.5(8) . . ?
F34 P7 F36 79.3(9) 7_565 . ?
F34 P7 F36 79.3(9) . 7_565 ?
F34 P7 F36 166.6(16) . . ?
F34 P7 F36 166.6(16) 7_565 7_565 ?
F35 P7 F36 84.9(9) . 7_565 ?
F35 P7 F36 84.9(9) . . ?
F36 P7 F36 87.3(15) . 7_565 ?
F7 P2 F8 84.1(10) . 7_565 ?
F7 P2 F8 84.1(10) . . ?
F7 P2 F9 176.7(16) . . ?
F7 P2 F10 92.3(12) . . ?
F7 P2 F10 92.3(12) . 7_565 ?
F8 P2 F8 97.4(15) . 7_565 ?
F8 P2 F9 93.7(10) 7_565 . ?
F8 P2 F9 93.7(10) . . ?
F8 P2 F10 176.3(12) . 7_565 ?
F8 P2 F10 83.0(11) 7_565 7_565 ?
F8 P2 F10 83.0(11) . . ?
F8 P2 F10 176.3(12) 7_565 . ?
F9 P2 F10 89.9(11) . 7_565 ?
F9 P2 F10 89.9(11) . . ?
F10 P2 F10 96.5(19) . 7_565 ?

_smtbx_masks_special_details     
;
The solvent masking procedure as implemented in Olex2 was used to remove the
electronic contribution of solvent molecules from the refinement.  As the exact
solvent content is not known, only the atoms used in the refinement model are
reported in the formula here.

Total solvent accessible volume / cell = 7066.1 Ang³ [25.4%]
Total electron count / cell = 1815.8
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.500 42.3 0.0 ?
2 -0.605 0.250 0.258 2948.0 850.7 ?
3 0.000 0.500 0.500 42.3 0.0 ?
4 0.602 0.750 0.577 2948.0 848.1 ?
5 0.195 -0.008 0.031 125.1 14.4 ?
6 0.195 0.508 0.031 125.1 14.8 ?
7 0.305 0.492 0.531 125.1 15.2 ?
8 0.305 0.008 0.531 125.1 14.0 ?
9 0.500 0.000 0.000 42.3 0.0 ?
10 0.500 0.500 0.000 42.3 0.0 ?
11 0.695 -0.008 0.469 125.1 15.2 ?
12 0.695 0.508 0.469 125.1 14.1 ?
13 0.805 0.492 0.969 125.1 14.4 ?
14 0.805 0.008 0.969 125.1 14.9 ?

_olex2_date_sample_data_collection 2018-02-07
_olex2_date_sample_submission    2018-01-26
_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems'
_olex2_exptl_crystal_mounting_method 
'The crystal was mounted on a MITIGEN holder in Paratone oil'
_olex2_submission_original_sample_id cx1196
_olex2_submission_special_instructions 'No special instructions were received'
_vrf_PLAT260_cx1196              
;
PROBLEM: Large Average Ueq of Residue Including Br2 0.287 Check
RESPONSE: Owing to the disorder in the Bromine positions.
;
_vrf_THETM01_cx1196              
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: Despite long exposure times, the crystal did not exhibit
 observable intensity to a resolution higher than 1.00 Angstrom.
;
####################################################################### 
# 
# 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_wmj18096_0m
_database_code_depnum_ccdc_archive 'CCDC 1858892'
loop_
_audit_author_name
_audit_author_address
'Tianyu Jiao'
;Zhejiang University
China
;
_audit_update_record             
;
2019-01-09 deposited with the CCDC.	2019-04-11 downloaded from the CCDC.
;
_audit_creation_date             2019-01-10
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'6(F6 P), C13 H20 O5, 3(C17 H10 O), H2 O, C78 H60 N12, C2 H3 N'
_chemical_formula_sum            'C144 H115 F36 N13 O9 P6'
_chemical_formula_weight         3041.30
_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 0.0150 0.0070 '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 0.0600 0.0410 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0250 0.0140 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0410 0.0250 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2600 0.3350 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   13.9039(5)
_cell_length_b                   22.9522(9)
_cell_length_c                   23.8176(9)
_cell_angle_alpha                82.666(2)
_cell_angle_beta                 84.915(2)
_cell_angle_gamma                85.037(2)
_cell_volume                     7487.2(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9984
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      50.801
_cell_measurement_theta_min      3.267
_shelx_estimated_absorpt_T_max   0.980
_shelx_estimated_absorpt_T_min   0.905
_exptl_absorpt_coefficient_mu    1.019
_exptl_absorpt_correction_T_max  0.7508
_exptl_absorpt_correction_T_min  0.5021
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1298 before and 0.0770 after correction. The Ratio of minimum to maximum transmission is 0.6688. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.349
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             3112
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0646
_diffrn_reflns_av_unetI/netI     0.0653
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            81897
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        46.803
_diffrn_reflns_theta_max         46.803
_diffrn_reflns_theta_min         2.784
_diffrn_ambient_temperature      170.01
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                13949
_reflns_number_total             20061
_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       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_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    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.162
_refine_diff_density_min         -0.990
_refine_diff_density_rms         0.112
_refine_ls_extinction_coef       0.0029(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   1.911
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2169
_refine_ls_number_reflns         20061
_refine_ls_number_restraints     2182
_refine_ls_R_factor_all          0.1841
_refine_ls_R_factor_gt           0.1575
_refine_ls_restrained_S_all      1.927
_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)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4366
_refine_ls_wR_factor_ref         0.4621
_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, All O(H,H) groups
2. Restrained distances
 O2-C143
 1.2 with sigma of 0.02
 C143-C142
 1.4 with sigma of 0.02
 O2-C142
 2.4 with sigma of 0.02
 C130-C136
 1.45 with sigma of 0.02
 C111-C110
 1.4 with sigma of 0.02
 O3-C110
 1.2 with sigma of 0.02
 C133-C134 \\sim C131-C130 \\sim C136-C135 \\sim C139-C138 \\sim C127-C132
\\sim C141-C140
 with sigma of 0.01
 F42-F31 \\sim F42-F38 \\sim F42-F36 \\sim F42-F40 \\sim F31-F36 \\sim F31-F35
\\sim F31-F40 \\sim F38-F36
 \\sim F38-F35 \\sim F38-F40 \\sim F36-F35 \\sim F35-F40
 with sigma of 0.02
 P8-F42 \\sim P8-F31 \\sim P8-F38 \\sim P8-F36 \\sim P8-F35 \\sim P8-F40
 with sigma of 0.01
 F41-F32 \\sim F41-F39 \\sim F41-F37 \\sim F41-F33 \\sim F32-F37 \\sim F32-F34
\\sim F32-F33 \\sim F39-F37
 \\sim F39-F34 \\sim F39-F33 \\sim F37-F34 \\sim F34-F33
 with sigma of 0.02
 P9-F41 \\sim P9-F32 \\sim P9-F39 \\sim P9-F37 \\sim P9-F34 \\sim P9-F33
 with sigma of 0.01
 F57-F65 \\sim F57-F55 \\sim F57-F60 \\sim F57-F62 \\sim F66-F65 \\sim F66-F55
\\sim F66-F60 \\sim F66-F62
 \\sim F65-F60 \\sim F65-F62 \\sim F55-F60 \\sim F55-F62
 with sigma of 0.02
 P2-F57 \\sim P2-F66 \\sim P2-F65 \\sim P2-F55 \\sim P2-F60 \\sim P2-F62
 with sigma of 0.01
 F59-F63 \\sim F59-F58 \\sim F59-F64 \\sim F59-F56 \\sim F61-F63 \\sim F61-F58
\\sim F61-F64 \\sim F61-F56
 \\sim F63-F64 \\sim F63-F56 \\sim F58-F64 \\sim F58-F56
 with sigma of 0.02
 P1-F59 \\sim P1-F61 \\sim P1-F63 \\sim P1-F58 \\sim P1-F64 \\sim P1-F56
 with sigma of 0.01
 C122-C121 \\sim C119-C120 \\sim C123-C124 \\sim C118-C117 \\sim C115-C116
\\sim C112-C111 \\sim C113-
 C114 \\sim C126-C125
 with sigma of 0.01
 F20-F19 \\sim F20-F22 \\sim F20-F21 \\sim F19-F29 \\sim F19-F22 \\sim F19-F21
\\sim F29-F22 \\sim F29-F21
 with sigma of 0.02
 F23-F28 \\sim F23-F26 \\sim F23-F25 \\sim F23-F30 \\sim F28-F27 \\sim F28-F26
\\sim F28-F30 \\sim F27-F26
 \\sim F27-F25 \\sim F27-F30 \\sim F26-F25 \\sim F25-F30
 with sigma of 0.02
 F20-F19 \\sim F20-F22 \\sim F20-F24 \\sim F20-F21 \\sim F19-F29 \\sim F19-F22
\\sim F19-F21 \\sim F29-F22
 \\sim F29-F24 \\sim F29-F21 \\sim F22-F24 \\sim F24-F21
 with sigma of 0.02
 P6-F23 \\sim P6-F28 \\sim P6-F27 \\sim P6-F26 \\sim P6-F25 \\sim P6-F30
 with sigma of 0.01
 P7-F20 \\sim P7-F19 \\sim P7-F29 \\sim P7-F22 \\sim P7-F24 \\sim P7-F21
 with sigma of 0.01
 C108-C103 \\sim C108-C107 \\sim C106-C107 \\sim C106-C101 \\sim C101-C102
\\sim C103-C102 \\sim C104-
 C103 \\sim C105-C104 \\sim C105-C95 \\sim C96-C95 \\sim C94-C95 \\sim C94-C93
\\sim C93-C98 \\sim C97-C98
 \\sim C97-C96 \\sim C96-C102 \\sim C97-C99 \\sim C99-C100 \\sim C101-C100
 with sigma of 0.01
3. Rigid bond restraints
 P7, F21, F29, F24, F22, F20, F19, P6, F26, F28, F25, F30, F23, F27
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
O2 \\sim C139 \\sim C134 \\sim C127 \\sim C129 \\sim C131 \\sim C143 \\sim C135
\\sim C138 \\sim C137 \\sim C141 \\sim C128 \\sim C130 \\sim C132 \\sim C133
\\sim C142 \\sim C136 \\sim C140: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02
P9 \\sim F32 \\sim F39 \\sim F34 \\sim F41 \\sim F37 \\sim F33 \\sim P8 \\sim
F42 \\sim F36 \\sim F35 \\sim F31 \\sim F40 \\sim F38: within 2A with sigma of
0.01 and sigma for terminal atoms of 0.02
P1 \\sim F61 \\sim F59 \\sim F58 \\sim F56 \\sim F63 \\sim F64 \\sim P2 \\sim
F57 \\sim F66 \\sim F65 \\sim F55 \\sim F60 \\sim F62: within 2A with sigma of
0.01 and sigma for terminal atoms of 0.02
P7 \\sim F21 \\sim F29 \\sim F24 \\sim F22 \\sim F20 \\sim F19 \\sim P6 \\sim
F26 \\sim F28 \\sim F25 \\sim F30 \\sim F23 \\sim F27: within 2A with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(C99) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
5. Rigid body (RIGU) restrains
 P9, F32, F39, F34, F41, F37, F33, P8, F42, F36, F35, F31, F40, F38
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 O2, C139, C134, C127, C129, C131, C143, C135, C138, C137, C141, C128, C130,
 C132, C133, C142, C136, C140
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 P1, F61, F59, F58, F56, F63, F64, P2, F57, F66, F65, F55, F60, F62
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 O3, C119, C113, C117, C124, C126, C115, C122, C116, C121, C120, C123, C118,
 C125, C111, C112, C110, C114
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.01
 N13, C145, C144
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 P4, F1, F5, F2, F4, F6, F3
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
6. Others
 Sof(P8)=Sof(F42)=Sof(F36)=Sof(F35)=Sof(F31)=Sof(F40)=Sof(F38)=1-FVAR(1)
 Sof(P9)=Sof(F32)=Sof(F39)=Sof(F34)=Sof(F41)=Sof(F37)=Sof(F33)=FVAR(1)
 Sof(P6)=Sof(F26)=Sof(F28)=Sof(F25)=Sof(F30)=Sof(F23)=Sof(F27)=1-FVAR(2)
 Sof(P7)=Sof(F21)=Sof(F29)=Sof(F24)=Sof(F22)=Sof(F20)=Sof(F19)=FVAR(2)
 Sof(P2)=Sof(F57)=Sof(F66)=Sof(F65)=Sof(F55)=Sof(F60)=Sof(F62)=1-FVAR(3)
 Sof(P1)=Sof(F61)=Sof(F59)=Sof(F58)=Sof(F56)=Sof(F63)=Sof(F64)=FVAR(3)
 Fixed Sof: H92A(0.5) H92B(0.5) H92C(0.5) H92D(0.5) C91(0.5) H91A(0.5)
 H91B(0.5) P10(0.5) P4(0.5) F52(0.5) F1(0.5) F5(0.5) F2(0.5) F4(0.5) F50(0.5)
 F6(0.5) F47(0.5) F49(0.5) F44(0.5) F45(0.5) F3(0.5) C90(0.5) H90A(0.5)
 H90B(0.5) P11(0.5) F46(0.5) F54(0.5) F51(0.5) F53(0.5) F48(0.5) F43(0.5)
 P5(0.5) F14(0.5) F18(0.5) F16(0.5) F17(0.5) F13(0.5) F15(0.5)
7.a Free rotating group:
 O6(H6A,H6B)
7.b Secondary CH2 refined with riding coordinates:
 C89(H89A,H89B), C87(H87A,H87B), C88(H88A,H88B), C92(H92A,H92B), C92(H92C,
 H92D), C86(H86A,H86B), C84(H84A,H84B), C85(H85A,H85B), C91(H91A,H91B),
 C34(H34A,H34B), C1(H1A,H1B), C41(H41A,H41B), C48(H48A,H48B), C17(H17A,H17B),
 C24(H24A,H24B), C90(H90A,H90B)
7.c Aromatic/amide H refined with riding coordinates:
 C81(H81), C80(H80), C82(H82), C104(H104), C98(H98), C106(H106), C93(H93),
 C100(H100), C99(H99), C107(H107), C105(H105), C109(H109), C94(H94), C113(H113),
  C117(H117), C126(H126), C121(H121), C123(H123), C122(H122), C118(H118),
 C125(H125), C112(H112), C110(H110), C134(H134), C127(H127), C128(H128),
 C132(H132), C143(H143), C138(H138), C137(H137), C133(H133), C140(H140),
 C141(H141), C58(H58), C45(H45), C13(H13), C43(H43), C44(H44), C47(H47),
 C75(H75), C59(H59), C71(H71), C73(H73), C52(H52), C57(H57), C33(H33), C62(H62),
  C30(H30), C12(H12), C78(H78), C56(H56), C31(H31), C19(H19), C6(H6), C49(H49),
 C7(H7), C29(H29), C77(H77), C70(H70), C63(H63), C76(H76), C72(H72), C15(H15),
 C16(H16), C55(H55), C50(H50), C36(H36), C20(H20), C22(H22), C23(H23), C66(H66),
  C68(H68), C38(H38), C67(H67), C37(H37), C65(H65), C60(H60), C4(H4), C53(H53),
 C40(H40), C3(H3)
7.d Fitted hexagon refined as free rotating group:
 C121(C119,C120,C124,C123,C122), C127(C128,C129,C130,C131,C132), C142(C135,
 C136,C139,C140,C141)
7.e Tetrahedral OH refined with riding coordinates:
 O7(H7A)
7.f Idealised Me refined as rotating group:
 C145(H14A,H14B,H14C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_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
P3 P 0.58859(12) -0.05381(8) 0.10580(7) 0.0659(5) Uani 1 1 d . . . . .
F8 F 0.5976(4) -0.0869(2) 0.16696(18) 0.1216(18) Uani 1 1 d . . . . .
F10 F 0.4834(3) -0.0273(3) 0.1251(2) 0.1185(17) Uani 1 1 d . . . . .
F11 F 0.5484(3) -0.1116(2) 0.0899(2) 0.1074(15) Uani 1 1 d . . . . .
F7 F 0.6292(4) 0.0029(2) 0.1227(3) 0.135(2) Uani 1 1 d . . . . .
F12 F 0.6922(3) -0.0805(2) 0.0847(2) 0.1126(16) Uani 1 1 d . . . . .
F9 F 0.5728(5) -0.0236(3) 0.0445(2) 0.155(3) Uani 1 1 d . . . . .
O4 O -0.1809(3) 0.06564(19) -0.03787(16) 0.0613(11) Uani 1 1 d . . . . .
O9 O -0.2380(4) 0.2786(2) -0.0170(3) 0.1009(17) Uani 1 1 d . . . . .
O8 O -0.0702(9) 0.3332(6) -0.0103(8) 0.254(7) Uani 1 1 d . . . . .
O5 O -0.3259(3) 0.1699(2) -0.03015(18) 0.0747(13) Uani 1 1 d . . . . .
O7 O 0.0935(5) 0.2742(4) -0.0532(3) 0.128(2) Uani 1 1 d . . . . .
H7A H 0.095863 0.240705 -0.034335 0.193 Uiso 1 1 calc R . . . .
C81 C 0.0767(4) 0.0561(3) -0.0880(2) 0.0647(17) Uani 1 1 d . . . . .
H81 H 0.119467 0.072798 -0.117891 0.078 Uiso 1 1 calc R . . . .
C83 C -0.0845(4) 0.0487(3) -0.0442(2) 0.0569(15) Uani 1 1 d . . . . .
C79 C 0.0495(4) -0.0080(3) -0.0005(2) 0.0515(14) Uani 1 1 d . . . . .
C89 C -0.1417(10) 0.3312(7) 0.0280(10) 0.214(9) Uani 1 1 d . . . . .
H89A H -0.141309 0.365281 0.049575 0.257 Uiso 1 1 calc R . . . .
H89B H -0.131065 0.295022 0.054878 0.257 Uiso 1 1 calc R . . . .
C87 C -0.3314(7) 0.2761(4) -0.0342(4) 0.107(3) Uani 1 1 d . . . . .
H87A H -0.350847 0.313305 -0.057634 0.128 Uiso 1 1 calc R . . . .
H87B H -0.378240 0.271255 -0.000375 0.128 Uiso 1 1 calc R . . . .
C80 C 0.1126(4) 0.0171(3) -0.0456(3) 0.0621(16) Uani 1 1 d . . . . .
H80 H 0.180256 0.006506 -0.046151 0.075 Uiso 1 1 calc R . . . .
C88 C -0.2338(8) 0.3316(4) 0.0078(5) 0.127(4) Uani 1 1 d . . . . .
H88A H -0.244772 0.366182 -0.020892 0.153 Uiso 1 1 calc R . . . .
H88B H -0.284608 0.333941 0.039464 0.153 Uiso 1 1 calc R . . . .
C92 C 0.0897(13) 0.3193(8) -0.0147(7) 0.154(5) Uani 1 1 d . . . . .
H92A H 0.083899 0.297496 0.023909 0.185 Uiso 0.5 1 calc R . P A 1
H92B H 0.155147 0.334072 -0.019531 0.185 Uiso 0.5 1 calc R . P A 1
H92C H 0.153420 0.315733 0.001497 0.185 Uiso 0.5 1 calc R . P B 2
H92D H 0.085001 0.357898 -0.038598 0.185 Uiso 0.5 1 calc R . P B 2
C86 C -0.3330(6) 0.2254(4) -0.0678(3) 0.089(2) Uani 1 1 d . . . . .
H86A H -0.393812 0.228828 -0.086997 0.106 Uiso 1 1 calc R . . . .
H86B H -0.278025 0.226118 -0.097212 0.106 Uiso 1 1 calc R . . . .
C84 C -0.2229(5) 0.1027(3) -0.0834(3) 0.0710(18) Uani 1 1 d . . . . .
H84A H -0.223125 0.081104 -0.116792 0.085 Uiso 1 1 calc R . . . .
H84B H -0.185703 0.137775 -0.094530 0.085 Uiso 1 1 calc R . . . .
C85 C -0.3269(5) 0.1211(4) -0.0616(3) 0.083(2) Uani 1 1 d . . . . .
H85A H -0.367294 0.132288 -0.094090 0.100 Uiso 1 1 calc R . . . .
H85B H -0.355144 0.087756 -0.037061 0.100 Uiso 1 1 calc R . . . .
C82 C -0.0212(5) 0.0717(3) -0.0878(2) 0.0655(17) Uani 1 1 d . . . . .
H82 H -0.045500 0.098459 -0.117936 0.079 Uiso 1 1 calc R . . . .
C91 C 0.0229(16) 0.3226(13) 0.0285(12) 0.123(7) Uani 0.5 1 d . . P C 2
H91A H 0.029581 0.356263 0.049696 0.147 Uiso 0.5 1 calc R . P C 2
H91B H 0.021858 0.285614 0.054831 0.147 Uiso 0.5 1 calc R . P C 2
O1 O 0.0108(8) 0.0744(5) 0.4750(4) 0.184(4) Uani 1 1 d . . . . .
C104 C -0.1629(9) 0.0523(5) 0.4238(5) 0.154(5) Uani 1 1 d D . . . .
H104 H -0.140902 0.067062 0.455465 0.185 Uiso 1 1 calc R . . . .
C102 C -0.1285(7) 0.0098(4) 0.3355(4) 0.108(3) Uani 1 1 d D . . . .
C98 C -0.3682(8) -0.0311(8) 0.2888(6) 0.159(6) Uani 1 1 d D . . . .
H98 H -0.389845 -0.055756 0.264139 0.190 Uiso 1 1 calc R . . . .
C106 C 0.0343(11) -0.0021(6) 0.2942(5) 0.161(5) Uani 1 1 d D . . . .
H106 H 0.078169 -0.012229 0.263473 0.193 Uiso 1 1 calc R . . . .
C101 C -0.0645(9) -0.0094(5) 0.2908(4) 0.147(5) Uani 1 1 d D . . . .
C93 C -0.4319(12) -0.0039(7) 0.3285(6) 0.191(7) Uani 1 1 d D . . . .
H93 H -0.499700 -0.000819 0.324924 0.230 Uiso 1 1 calc R . . . .
C97 C -0.2692(9) -0.0194(6) 0.2879(5) 0.239(12) Uani 1 1 d D . . . .
C100 C -0.1011(12) -0.0338(6) 0.2457(4) 0.172(7) Uani 1 1 d D . . . .
H100 H -0.057540 -0.048433 0.216842 0.206 Uiso 1 1 calc R . . . .
C103 C -0.0940(9) 0.0333(6) 0.3816(4) 0.163(6) Uani 1 1 d D . . . .
C95 C -0.2954(8) 0.0281(5) 0.3741(4) 0.117(3) Uani 1 1 d D . . . .
C99 C -0.2011(11) -0.0362(8) 0.2438(6) 0.172(6) Uani 1 1 d D U . . .
H99 H -0.224202 -0.049558 0.211646 0.207 Uiso 1 1 calc R . . . .
C107 C 0.0730(10) 0.0192(6) 0.3399(5) 0.146(4) Uani 1 1 d D . . . .
H107 H 0.140992 0.020031 0.341179 0.176 Uiso 1 1 calc R . . . .
C108 C 0.0074(9) 0.0394(5) 0.3840(5) 0.145(5) Uani 1 1 d D . . . .
C105 C -0.2625(10) 0.0500(6) 0.4206(6) 0.168(6) Uani 1 1 d D . . . .
H105 H -0.307302 0.063198 0.449696 0.201 Uiso 1 1 calc R . . . .
C96 C -0.2293(7) 0.0052(5) 0.3314(4) 0.139(5) Uani 1 1 d D . . . .
C109 C 0.0559(13) 0.0568(8) 0.4304(7) 0.176(6) Uani 1 1 d . . . . .
H109 H 0.124642 0.054863 0.427374 0.212 Uiso 1 1 calc R . . . .
C94 C -0.3944(9) 0.0189(7) 0.3735(6) 0.160(5) Uani 1 1 d D . . . .
H94 H -0.437507 0.028412 0.404733 0.192 Uiso 1 1 calc R . . . .
O6 O -0.0746(5) 0.2381(4) -0.0857(3) 0.127(2) Uani 1 1 d . . . . .
H6A H -0.032640 0.228348 -0.060493 0.190 Uiso 1 1 d G . . . .
H6B H -0.078273 0.276415 -0.090645 0.190 Uiso 1 1 d G . . . .
O3 O 0.1898(19) 0.4971(11) 0.2783(14) 0.448(17) Uani 1 1 d D U . . .
C113 C 0.2061(7) 0.3298(5) 0.3819(5) 0.128(3) Uani 1 1 d D U . . .
H113 H 0.202949 0.323416 0.422164 0.153 Uiso 1 1 calc R . . . .
C117 C 0.2057(9) 0.3610(7) 0.2024(7) 0.168(5) Uani 1 1 d D U . . .
H117 H 0.196402 0.399879 0.183469 0.201 Uiso 1 1 calc R . . . .
C126 C 0.2187(8) 0.2231(5) 0.3762(6) 0.143(4) Uani 1 1 d D U . . .
H126 H 0.219050 0.215540 0.416331 0.171 Uiso 1 1 calc R . . . .
C115 C 0.2156(6) 0.2923(4) 0.2891(4) 0.100(2) Uani 1 1 d D U . . .
C116 C 0.2100(7) 0.3518(4) 0.2659(5) 0.122(3) Uani 1 1 d D U . . .
C121 C 0.2214(5) 0.2074(5) 0.1678(3) 0.147(4) Uani 1 1 d D U . . .
H121 H 0.220542 0.213925 0.127642 0.176 Uiso 1 1 calc R . . . .
C119 C 0.2170(5) 0.2550(3) 0.1988(3) 0.127(3) Uani 1 1 d DG U . . .
C120 C 0.2183(4) 0.2455(3) 0.2576(3) 0.097(2) Uani 1 1 d DG U . . .
C124 C 0.2240(4) 0.1884(3) 0.2853(3) 0.120(3) Uani 1 1 d DG U . . .
C123 C 0.2285(5) 0.1408(3) 0.2543(4) 0.149(4) Uani 1 1 d DG U . . .
H123 H 0.232417 0.101716 0.273196 0.179 Uiso 1 1 calc R . . . .
C122 C 0.2272(5) 0.1503(4) 0.1955(4) 0.177(5) Uani 1 1 d DG U . . .
H122 H 0.230231 0.117732 0.174285 0.212 Uiso 1 1 calc R . . . .
C118 C 0.2154(8) 0.3131(6) 0.1707(6) 0.147(4) Uani 1 1 d D U . . .
H118 H 0.220913 0.319612 0.130424 0.176 Uiso 1 1 calc R . . . .
C125 C 0.2251(7) 0.1757(5) 0.3440(6) 0.135(3) Uani 1 1 d D U . . .
H125 H 0.230125 0.136123 0.361662 0.162 Uiso 1 1 calc R . . . .
C111 C 0.2047(8) 0.3971(6) 0.2952(6) 0.140(4) Uani 1 1 d D U . . .
C112 C 0.2053(8) 0.3848(6) 0.3542(6) 0.142(4) Uani 1 1 d D U . . .
H112 H 0.205196 0.416773 0.375879 0.170 Uiso 1 1 calc R . . . .
C110 C 0.201(2) 0.4510(11) 0.2605(15) 0.369(17) Uani 1 1 d D U . . .
H110 H 0.206827 0.450602 0.220539 0.443 Uiso 1 1 calc R . . . .
C114 C 0.2116(6) 0.2820(4) 0.3500(4) 0.104(2) Uani 1 1 d D U . . .
O2 O -0.0350(7) 0.2169(6) 0.1491(6) 0.250(5) Uani 1 1 d D U . . .
C134 C -0.0379(10) 0.3238(11) 0.1917(12) 0.270(4) Uani 1 1 d D U . . .
H134 H -0.031658 0.315289 0.153459 0.325 Uiso 1 1 calc R . . . .
C127 C -0.0474(8) 0.4737(6) 0.3312(10) 0.293(5) Uani 1 1 d D U . . .
H127 H -0.046089 0.515050 0.331196 0.351 Uiso 1 1 calc R . . . .
C128 C -0.0532(8) 0.4370(9) 0.3823(8) 0.285(5) Uani 1 1 d G U . . .
H128 H -0.055954 0.453153 0.417218 0.342 Uiso 1 1 calc R . . . .
C129 C -0.0551(7) 0.3765(8) 0.3823(7) 0.266(4) Uani 1 1 d G U . . .
C130 C -0.0511(6) 0.3528(6) 0.3312(10) 0.263(4) Uani 1 1 d DG U . . .
C131 C -0.0453(7) 0.3896(10) 0.2801(7) 0.273(4) Uani 1 1 d DG U . . .
C132 C -0.0434(8) 0.4501(9) 0.2801(8) 0.287(5) Uani 1 1 d DG U . . .
H132 H -0.039394 0.475180 0.245156 0.344 Uiso 1 1 calc R . . . .
C143 C -0.0291(11) 0.2008(10) 0.2005(8) 0.262(5) Uani 1 1 d D U . . .
H143 H -0.010992 0.159686 0.205849 0.315 Uiso 1 1 calc R . . . .
C138 C -0.0490(9) 0.2743(12) 0.4154(7) 0.260(4) Uani 1 1 d D U . . .
H138 H -0.053761 0.243317 0.445790 0.312 Uiso 1 1 calc R . . . .
C137 C -0.0453(10) 0.3296(12) 0.4325(12) 0.269(4) Uani 1 1 d . U . . .
H137 H -0.037853 0.336810 0.470240 0.323 Uiso 1 1 calc R . . . .
C133 C -0.0469(10) 0.3747(11) 0.2182(12) 0.269(4) Uani 1 1 d D U . . .
H133 H -0.056333 0.409152 0.192026 0.323 Uiso 1 1 calc R . . . .
C142 C -0.0397(6) 0.2218(8) 0.2529(6) 0.259(4) Uani 1 1 d D U . . .
C135 C -0.0432(6) 0.2812(7) 0.2598(7) 0.253(4) Uani 1 1 d DG U . . .
C136 C -0.0467(6) 0.2982(6) 0.3140(9) 0.256(4) Uani 1 1 d DG U . . .
C139 C -0.0468(6) 0.2558(9) 0.3612(6) 0.265(4) Uani 1 1 d DG U . . .
C140 C -0.0434(7) 0.1964(8) 0.3542(6) 0.266(4) Uani 1 1 d DG U . . .
H140 H -0.043442 0.167388 0.386492 0.319 Uiso 1 1 calc R . . . .
C141 C -0.0398(6) 0.1794(6) 0.3001(8) 0.267(4) Uani 1 1 d DG U . . .
H141 H -0.037454 0.138840 0.295300 0.320 Uiso 1 1 calc R . . . .
N8 N -0.1703(4) 0.1900(3) 0.6028(2) 0.0752(16) Uani 1 1 d . . . . .
N3 N -0.2984(3) 0.2599(2) 0.3277(2) 0.0595(13) Uani 1 1 d . . . . .
N1 N -0.2970(4) 0.3421(3) 0.2558(2) 0.0635(13) Uani 1 1 d . . . . .
N9 N 0.3597(3) 0.1150(3) 0.0396(2) 0.0622(14) Uani 1 1 d . . . . .
N4 N 0.4701(3) 0.2222(2) 0.2868(2) 0.0577(12) Uani 1 1 d . . . . .
N5 N 0.4672(4) 0.3093(3) 0.2227(2) 0.0681(14) Uani 1 1 d . . . . .
N12 N -0.1667(5) 0.6338(3) 0.2321(4) 0.094(2) Uani 1 1 d . . . . .
N7 N 0.3311(5) 0.1445(4) 0.5746(3) 0.101(2) Uani 1 1 d . . . . .
N11 N 0.3332(5) 0.6116(3) 0.2138(4) 0.094(2) Uani 1 1 d . . . . .
N6 N 0.4634(4) 0.3158(3) 0.3200(2) 0.0666(14) Uani 1 1 d . . . . .
N10 N -0.1413(4) 0.1197(2) 0.0865(2) 0.0612(13) Uani 1 1 d . . . . .
N2 N -0.3072(4) 0.3569(3) 0.3522(2) 0.0661(14) Uani 1 1 d . . . . .
C34 C 0.4413(6) 0.5927(4) 0.2156(5) 0.115(3) Uani 1 1 d . . . . .
H34A H 0.476278 0.605754 0.178699 0.138 Uiso 1 1 calc R . . . .
H34B H 0.468586 0.610728 0.245622 0.138 Uiso 1 1 calc R . . . .
C58 C -0.0060(4) 0.1491(3) 0.0249(2) 0.0569(15) Uani 1 1 d . . . . .
H58 H 0.019096 0.170834 -0.009043 0.068 Uiso 1 1 calc R . . . .
C45 C 0.4701(5) 0.2147(4) 0.0846(3) 0.0745(19) Uani 1 1 d . . . . .
H45 H 0.467261 0.235381 0.047486 0.089 Uiso 1 1 calc R . . . .
C13 C -0.2763(5) 0.2249(4) 0.1325(3) 0.081(2) Uani 1 1 d . . . . .
H13 H -0.274650 0.239783 0.093375 0.097 Uiso 1 1 calc R . . . .
C14 C -0.2681(4) 0.1646(4) 0.1479(3) 0.0676(18) Uani 1 1 d . . . . .
C43 C 0.4785(4) 0.1554(3) 0.1934(3) 0.0576(15) Uani 1 1 d . . . . .
H43 H 0.480794 0.135223 0.230713 0.069 Uiso 1 1 calc R . . . .
C44 C 0.4691(5) 0.2464(3) 0.1322(3) 0.0708(17) Uani 1 1 d . . . . .
H44 H 0.465189 0.288239 0.127337 0.085 Uiso 1 1 calc R . . . .
C9 C -0.2958(4) 0.2850(3) 0.2735(3) 0.0627(17) Uani 1 1 d . . . . .
C47 C 0.4800(4) 0.1244(3) 0.1475(3) 0.0686(17) Uani 1 1 d . . . . .
H47 H 0.484178 0.082575 0.153202 0.082 Uiso 1 1 calc R . . . .
C54 C 0.0560(4) 0.1151(3) 0.0614(3) 0.0579(16) Uani 1 1 d . . . . .
C75 C 0.1895(7) 0.6102(4) 0.1699(4) 0.103(3) Uani 1 1 d . . . . .
H75 H 0.157801 0.603369 0.137812 0.124 Uiso 1 1 calc R . . . .
C51 C 0.1615(4) 0.1138(3) 0.0499(2) 0.0585(16) Uani 1 1 d . . . . .
C59 C 0.2748(6) 0.1127(4) 0.5466(3) 0.093(2) Uani 1 1 d . . . . .
H59 H 0.303965 0.085682 0.521902 0.112 Uiso 1 1 calc R . . . .
C71 C -0.1220(7) 0.6387(4) 0.1820(5) 0.104(3) Uani 1 1 d . . . . .
H71 H -0.158156 0.643083 0.149452 0.125 Uiso 1 1 calc R . . . .
C73 C -0.0212(7) 0.6315(5) 0.2728(4) 0.116(3) Uani 1 1 d . . . . .
H73 H 0.012735 0.631366 0.305706 0.139 Uiso 1 1 calc R . . . .
C32 C 0.4525(6) 0.5263(4) 0.2277(6) 0.098(3) Uani 1 1 d . . . . .
C52 C 0.2056(4) 0.1598(3) 0.0177(3) 0.0642(16) Uani 1 1 d . . . . .
H52 H 0.167612 0.191626 -0.000961 0.077 Uiso 1 1 calc R . . . .
C57 C -0.1052(4) 0.1505(3) 0.0393(3) 0.0622(16) Uani 1 1 d . . . . .
H57 H -0.148013 0.173793 0.015007 0.075 Uiso 1 1 calc R . . . .
C33 C 0.4704(7) 0.4920(4) 0.1883(5) 0.107(3) Uani 1 1 d . . . . .
H33 H 0.483880 0.508954 0.150174 0.129 Uiso 1 1 calc R . . . .
C62 C 0.1932(7) 0.1863(5) 0.6212(3) 0.117(3) Uani 1 1 d . . . . .
H62 H 0.165171 0.210835 0.648469 0.141 Uiso 1 1 calc R . . . .
C30 C 0.4511(6) 0.4404(3) 0.2951(4) 0.088(2) Uani 1 1 d . . . . .
H30 H 0.447001 0.422875 0.333498 0.106 Uiso 1 1 calc R . . . .
C46 C 0.4752(4) 0.1542(3) 0.0923(2) 0.0626(16) Uani 1 1 d . . . . .
C12 C -0.2871(4) 0.2643(3) 0.1730(3) 0.0680(17) Uani 1 1 d . . . . .
H12 H -0.293377 0.305575 0.161481 0.082 Uiso 1 1 calc R . . . .
C61 C 0.1338(6) 0.1569(4) 0.5911(3) 0.087(2) Uani 1 1 d . . . . .
C10 C -0.3055(4) 0.2983(3) 0.3669(3) 0.0567(15) Uani 1 1 d . . . . .
C78 C 0.2852(7) 0.6297(4) 0.2587(5) 0.115(3) Uani 1 1 d . . . . .
H78 H 0.319494 0.637465 0.289407 0.138 Uiso 1 1 calc R . . . .
C56 C -0.0832(5) 0.0866(3) 0.1210(3) 0.0677(17) Uani 1 1 d . . . . .
H56 H -0.110683 0.063998 0.153758 0.081 Uiso 1 1 calc R . . . .
C1 C -0.2731(6) 0.6262(4) 0.2387(5) 0.110(3) Uani 1 1 d . . . . .
H1A H -0.302296 0.641144 0.202707 0.132 Uiso 1 1 calc R . . . .
H1B H -0.304526 0.649067 0.268758 0.132 Uiso 1 1 calc R . . . .
C31 C 0.4447(6) 0.5022(4) 0.2842(5) 0.101(3) Uani 1 1 d . . . . .
H31 H 0.435408 0.526318 0.314124 0.121 Uiso 1 1 calc R . . . .
C19 C -0.2995(4) 0.2143(3) 0.4426(3) 0.0644(17) Uani 1 1 d . . . . .
H19 H -0.299610 0.188026 0.414860 0.077 Uiso 1 1 calc R . . . .
C41 C 0.4387(6) 0.1405(5) 0.5588(3) 0.106(3) Uani 1 1 d . . . . .
H41A H 0.464617 0.098734 0.561033 0.127 Uiso 1 1 calc R . . . .
H41B H 0.472550 0.160480 0.584854 0.127 Uiso 1 1 calc R . . . .
C42 C 0.4737(4) 0.2160(3) 0.1848(3) 0.0625(16) Uani 1 1 d . . . . .
C6 C -0.3088(6) 0.4778(4) 0.3242(4) 0.087(2) Uani 1 1 d . . . . .
H6 H -0.319221 0.462448 0.362989 0.104 Uiso 1 1 calc R . . . .
C49 C 0.3196(5) 0.0686(3) 0.0671(3) 0.0631(16) Uani 1 1 d . . . . .
H49 H 0.359517 0.036227 0.083266 0.076 Uiso 1 1 calc R . . . .
C7 C -0.3014(7) 0.5387(4) 0.3082(5) 0.101(3) Uani 1 1 d . . . . .
H7 H -0.304864 0.564016 0.337037 0.122 Uiso 1 1 calc R . . . .
C25 C 0.4699(4) 0.2514(3) 0.2345(3) 0.0580(15) Uani 1 1 d . . . . .
C29 C 0.4707(7) 0.4304(4) 0.2001(4) 0.102(3) Uani 1 1 d . . . . .
H29 H 0.476368 0.406598 0.169923 0.122 Uiso 1 1 calc R . . . .
C21 C -0.2961(5) 0.2282(4) 0.5391(3) 0.0712(18) Uani 1 1 d . . . . .
C77 C 0.1895(7) 0.6375(4) 0.2622(5) 0.109(3) Uani 1 1 d . . . . .
H77 H 0.156199 0.649178 0.296010 0.131 Uiso 1 1 calc R . . . .
C27 C 0.4646(4) 0.3395(3) 0.2670(3) 0.0695(18) Uani 1 1 d . . . . .
C70 C -0.0211(7) 0.6376(4) 0.1752(4) 0.108(3) Uani 1 1 d . . . . .
H70 H 0.011556 0.639332 0.138346 0.129 Uiso 1 1 calc R . . . .
C11 C -0.2886(4) 0.2429(3) 0.2304(3) 0.0611(16) Uani 1 1 d . . . . .
C63 C 0.2909(6) 0.1792(5) 0.6110(3) 0.107(3) Uani 1 1 d . . . . .
H63 H 0.330879 0.199906 0.630695 0.129 Uiso 1 1 calc R . . . .
C48 C 0.4656(4) 0.1222(3) 0.0427(3) 0.0709(19) Uani 1 1 d . . . . .
H48A H 0.502243 0.083204 0.047312 0.085 Uiso 1 1 calc R . . . .
H48B H 0.491835 0.144945 0.007330 0.085 Uiso 1 1 calc R . . . .
C76 C 0.2895(9) 0.6013(5) 0.1695(5) 0.121(3) Uani 1 1 d . . . . .
H76 H 0.326373 0.587820 0.137539 0.146 Uiso 1 1 calc R . . . .
C8 C -0.3031(4) 0.3769(3) 0.2976(3) 0.0672(17) Uani 1 1 d . . . . .
C26 C 0.4652(4) 0.2569(3) 0.3278(3) 0.0595(16) Uani 1 1 d . . . . .
C72 C -0.1161(7) 0.6292(5) 0.2795(4) 0.113(3) Uani 1 1 d . . . . .
H72 H -0.148604 0.624477 0.316350 0.136 Uiso 1 1 calc R . . . .
C15 C -0.2715(4) 0.1432(3) 0.2053(3) 0.0711(18) Uani 1 1 d . . . . .
H15 H -0.265944 0.101951 0.216942 0.085 Uiso 1 1 calc R . . . .
C17 C -0.2468(4) 0.1237(4) 0.1030(3) 0.075(2) Uani 1 1 d . . . . .
H17A H -0.267773 0.084102 0.117930 0.091 Uiso 1 1 calc R . . . .
H17B H -0.282846 0.138729 0.069486 0.091 Uiso 1 1 calc R . . . .
C16 C -0.2832(4) 0.1828(3) 0.2453(3) 0.0647(17) Uani 1 1 d . . . . .
H16 H -0.287726 0.167786 0.284441 0.078 Uiso 1 1 calc R . . . .
C55 C 0.0168(4) 0.0840(3) 0.1103(3) 0.0608(16) Uani 1 1 d . . . . .
H55 H 0.057545 0.061208 0.136271 0.073 Uiso 1 1 calc R . . . .
C50 C 0.2216(4) 0.0666(3) 0.0727(3) 0.0623(16) Uani 1 1 d . . . . .
H50 H 0.193967 0.032622 0.092341 0.075 Uiso 1 1 calc R . . . .
C36 C 0.4786(5) 0.1661(3) 0.3983(3) 0.0717(18) Uani 1 1 d . . . . .
H36 H 0.491258 0.143114 0.367594 0.086 Uiso 1 1 calc R . . . .
C20 C -0.2931(5) 0.1916(4) 0.4987(3) 0.0761(19) Uani 1 1 d . . . . .
H20 H -0.286456 0.150206 0.509002 0.091 Uiso 1 1 calc R . . . .
C22 C -0.3048(5) 0.2883(4) 0.5248(3) 0.082(2) Uani 1 1 d . . . . .
H22 H -0.307513 0.313425 0.553777 0.098 Uiso 1 1 calc R . . . .
C35 C 0.4651(4) 0.2272(3) 0.3869(3) 0.0657(17) Uani 1 1 d . . . . .
C24 C -0.2780(5) 0.2041(4) 0.6006(3) 0.083(2) Uani 1 1 d . . . . .
H24A H -0.301290 0.233742 0.626389 0.100 Uiso 1 1 calc R . . . .
H24B H -0.312764 0.168096 0.612497 0.100 Uiso 1 1 calc R . . . .
C23 C -0.3099(5) 0.3133(3) 0.4674(3) 0.0772(19) Uani 1 1 d . . . . .
H23 H -0.315896 0.354731 0.457315 0.093 Uiso 1 1 calc R . . . .
C5 C -0.3002(5) 0.4405(3) 0.2814(3) 0.0745(19) Uani 1 1 d . . . . .
C66 C -0.1307(6) 0.1346(4) 0.5997(3) 0.078(2) Uani 1 1 d . . . . .
H66 H -0.171381 0.103440 0.599741 0.094 Uiso 1 1 calc R . . . .
C68 C -0.0163(6) 0.2255(4) 0.6011(3) 0.088(2) Uani 1 1 d . . . . .
H68 H 0.022889 0.257232 0.602015 0.105 Uiso 1 1 calc R . . . .
C38 C 0.4411(5) 0.2308(5) 0.4875(3) 0.095(3) Uani 1 1 d . . . . .
H38 H 0.428317 0.252953 0.518714 0.114 Uiso 1 1 calc R . . . .
C2 C -0.2899(6) 0.5616(3) 0.2543(5) 0.088(2) Uani 1 1 d . . . . .
C67 C -0.1166(7) 0.2353(4) 0.6035(3) 0.086(2) Uani 1 1 d . . . . .
H67 H -0.146627 0.273781 0.605612 0.104 Uiso 1 1 calc R . . . .
C39 C 0.4533(5) 0.1706(4) 0.4981(3) 0.081(2) Uani 1 1 d . . . . .
C37 C 0.4468(5) 0.2609(4) 0.4325(3) 0.0762(19) Uani 1 1 d . . . . .
H37 H 0.438539 0.302646 0.426262 0.091 Uiso 1 1 calc R . . . .
C64 C 0.0266(6) 0.1679(4) 0.5971(3) 0.083(2) Uani 1 1 d . . . . .
C65 C -0.0338(6) 0.1232(4) 0.5964(3) 0.081(2) Uani 1 1 d . . . . .
H65 H -0.006690 0.084155 0.593627 0.097 Uiso 1 1 calc R . . . .
C28 C 0.4627(5) 0.4052(3) 0.2545(3) 0.0734(18) Uani 1 1 d . . . . .
C74 C 0.1359(6) 0.6289(3) 0.2169(3) 0.079(2) Uani 1 1 d . . . . .
C18 C -0.3058(4) 0.2741(3) 0.4259(3) 0.0628(17) Uani 1 1 d . . . . .
C69 C 0.0306(6) 0.6339(3) 0.2220(4) 0.082(2) Uani 1 1 d . . . . .
C60 C 0.1776(6) 0.1206(4) 0.5550(3) 0.092(2) Uani 1 1 d . . . . .
H60 H 0.138707 0.099801 0.534744 0.111 Uiso 1 1 calc R . . . .
C4 C -0.2906(5) 0.4633(4) 0.2258(4) 0.084(2) Uani 1 1 d . . . . .
H4 H -0.287891 0.438346 0.196747 0.101 Uiso 1 1 calc R . . . .
C53 C 0.3078(5) 0.1593(3) 0.0126(3) 0.0675(17) Uani 1 1 d . . . . .
H53 H 0.338954 0.190445 -0.009931 0.081 Uiso 1 1 calc R . . . .
C40 C 0.4740(5) 0.1384(4) 0.4530(3) 0.081(2) Uani 1 1 d . . . . .
H40 H 0.485099 0.096794 0.459743 0.097 Uiso 1 1 calc R . . . .
C3 C -0.2847(6) 0.5258(4) 0.2117(4) 0.097(2) Uani 1 1 d . . . . .
H3 H -0.277145 0.542371 0.173051 0.116 Uiso 1 1 calc R . . . .
N13 N 0.2337(12) -0.0032(6) 0.1963(5) 0.169(5) Uani 1 1 d . U . . .
C145 C 0.3562(13) -0.0777(11) 0.2493(7) 0.247(10) Uani 1 1 d . U . . .
H14A H 0.335337 -0.116346 0.244608 0.371 Uiso 1 1 calc GR . . . .
H14B H 0.352627 -0.073148 0.289835 0.371 Uiso 1 1 calc GR . . . .
H14C H 0.423016 -0.074480 0.233011 0.371 Uiso 1 1 calc GR . . . .
C144 C 0.2919(15) -0.0308(9) 0.2198(7) 0.168(5) Uani 1 1 d . U . . .
P10 P 0.3581(6) -0.0101(3) 0.4061(3) 0.0744(11) Uani 0.5 1 d . . P D 1
P1 P 0.3854(4) 0.3180(3) -0.0794(2) 0.1623(17) Uani 0.689(8) 1 d D U P E 1
P7 P 0.4884(4) 0.2734(3) 0.6856(3) 0.212(3) Uani 0.749(7) 1 d D U P F 1
P4 P 0.1757(5) 0.8007(2) 0.2354(2) 0.0930(13) Uani 0.5 1 d . U P G 1
P9 P 0.1763(3) 0.36033(19) 0.55266(16) 0.1465(16) Uani 0.810(6) 1 d D U P H 1
F21 F 0.3810(6) 0.2670(6) 0.6928(5) 0.244(5) Uani 0.749(7) 1 d D U P F 1
F29 F 0.4710(9) 0.3394(5) 0.6785(6) 0.252(4) Uani 0.749(7) 1 d D U P F 1
F61 F 0.3257(8) 0.3736(5) -0.1016(5) 0.191(3) Uani 0.689(8) 1 d D U P E 1
F32 F 0.1917(7) 0.4185(3) 0.5769(4) 0.189(3) Uani 0.810(6) 1 d D U P H 1
F52 F 0.3107(11) 0.0488(5) 0.4276(5) 0.107(3) Uani 0.5 1 d . . P D 1
F1 F 0.1008(13) 0.7616(8) 0.2715(6) 0.118(3) Uani 0.5 1 d . U P G 1
F39 F 0.1621(7) 0.3021(3) 0.5284(3) 0.182(3) Uani 0.810(6) 1 d D U P H 1
F5 F 0.2591(9) 0.8364(4) 0.2002(4) 0.108(2) Uani 0.5 1 d . U P G 1
F24 F 0.4856(9) 0.2699(6) 0.6233(4) 0.247(4) Uani 0.749(7) 1 d D U P F 1
F2 F 0.1863(16) 0.7543(8) 0.1908(7) 0.140(5) Uani 0.5 1 d . U P G 1
F59 F 0.4374(7) 0.2599(4) -0.0558(4) 0.177(3) Uani 0.689(8) 1 d D U P E 1
F4 F 0.1647(13) 0.8491(6) 0.2782(5) 0.135(4) Uani 0.5 1 d . U P G 1
F50 F 0.4469(12) 0.0195(6) 0.3799(5) 0.141(5) Uani 0.5 1 d . . P D 1
F6 F 0.2542(11) 0.7656(6) 0.2738(6) 0.117(3) Uani 0.5 1 d . U P G 1
F58 F 0.4314(7) 0.3116(5) -0.1399(4) 0.176(3) Uani 0.689(8) 1 d D U P E 1
F34 F 0.2688(6) 0.3680(4) 0.5105(3) 0.193(3) Uani 0.810(6) 1 d D U P H 1
F22 F 0.5949(7) 0.2810(6) 0.6781(5) 0.245(4) Uani 0.749(7) 1 d D U P F 1
F41 F 0.0862(6) 0.3519(4) 0.5951(3) 0.174(3) Uani 0.810(6) 1 d D U P H 1
F47 F 0.402(3) -0.0260(17) 0.4643(8) 0.224(19) Uani 0.5 1 d . . P D 1
F56 F 0.4678(8) 0.3537(5) -0.0692(5) 0.192(3) Uani 0.689(8) 1 d D U P E 1
F49 F 0.3037(13) 0.0053(6) 0.3503(4) 0.138(5) Uani 0.5 1 d . . P D 1
F44 F 0.4030(11) -0.0692(5) 0.3836(6) 0.110(4) Uani 0.5 1 d . . P D 1
F20 F 0.5069(8) 0.2071(5) 0.6943(6) 0.255(5) Uani 0.749(7) 1 d D U P F 1
F19 F 0.4884(8) 0.2737(6) 0.7488(4) 0.253(5) Uani 0.749(7) 1 d D U P F 1
F63 F 0.3363(8) 0.3224(6) -0.0187(4) 0.191(3) Uani 0.689(8) 1 d D U P E 1
F37 F 0.1158(7) 0.3949(4) 0.5057(3) 0.182(3) Uani 0.810(6) 1 d D U P H 1
F64 F 0.2988(7) 0.2828(5) -0.0913(5) 0.188(3) Uani 0.689(8) 1 d D U P E 1
F33 F 0.2390(7) 0.3255(4) 0.5987(3) 0.198(3) Uani 0.810(6) 1 d D U P H 1
F45 F 0.2670(12) -0.0428(8) 0.4366(6) 0.099(4) Uani 0.5 1 d . . P D 1
F3 F 0.0992(13) 0.8366(9) 0.1943(6) 0.145(4) Uani 0.5 1 d . U P G 1
C90 C 0.033(3) 0.3641(14) -0.012(2) 0.227(19) Uani 0.5 1 d . . P C 1
H90A H 0.041945 0.393222 -0.046573 0.273 Uiso 0.5 1 calc R . P C 1
H90B H 0.038170 0.383106 0.022067 0.273 Uiso 0.5 1 calc R . P C 1
P6 P 0.5045(12) 0.3460(10) 0.6305(9) 0.244(5) Uani 0.251(7) 1 d D U P F 2
F26 F 0.6095(19) 0.3684(15) 0.6184(13) 0.262(8) Uani 0.251(7) 1 d D U P F 2
F28 F 0.522(2) 0.3322(15) 0.6955(12) 0.243(5) Uani 0.251(7) 1 d D U P F 2
F25 F 0.488(2) 0.3612(15) 0.5653(12) 0.250(7) Uani 0.251(7) 1 d D U P F 2
F30 F 0.3992(19) 0.3239(15) 0.6426(13) 0.241(5) Uani 0.251(7) 1 d D U P F 2
F23 F 0.546(2) 0.2816(13) 0.6205(14) 0.249(6) Uani 0.251(7) 1 d D U P F 2
F27 F 0.462(2) 0.4105(13) 0.6405(14) 0.258(7) Uani 0.251(7) 1 d D U P F 2
P11 P 0.2967(8) -0.0055(4) 0.4303(4) 0.0924(16) Uani 0.5 1 d . . P I 2
F46 F 0.2347(10) -0.0447(7) 0.4725(9) 0.141(5) Uani 0.5 1 d . . P I 2
F54 F 0.3901(19) -0.0097(9) 0.4702(10) 0.140(9) Uani 0.5 1 d . . P I 2
F51 F 0.3540(13) 0.0374(8) 0.3826(7) 0.136(4) Uani 0.5 1 d . . P I 2
F53 F 0.2417(10) 0.0526(5) 0.4531(6) 0.124(4) Uani 0.5 1 d . . P I 2
F48 F 0.2161(13) -0.0063(6) 0.3882(9) 0.169(6) Uani 0.5 1 d . . P I 2
F43 F 0.3492(12) -0.0644(7) 0.4094(8) 0.130(5) Uani 0.5 1 d . . P I 2
P8 P 0.0870(16) 0.3801(9) 0.5746(7) 0.179(3) Uani 0.190(6) 1 d D U P H 2
F42 F -0.006(2) 0.3731(14) 0.6057(12) 0.190(5) Uani 0.190(6) 1 d D U P H 2
F36 F 0.044(2) 0.4265(13) 0.5362(12) 0.185(5) Uani 0.190(6) 1 d D U P H 2
F35 F 0.179(2) 0.3864(15) 0.5433(14) 0.181(4) Uani 0.190(6) 1 d D U P H 2
F31 F 0.108(3) 0.4227(13) 0.6101(12) 0.189(5) Uani 0.190(6) 1 d D U P H 2
F40 F 0.130(2) 0.3333(13) 0.6126(12) 0.173(4) Uani 0.190(6) 1 d D U P H 2
F38 F 0.066(2) 0.3380(13) 0.5383(11) 0.178(4) Uani 0.190(6) 1 d D U P H 2
P5 P -0.0988(6) 0.1902(2) 0.76173(18) 0.0910(14) Uani 0.5 1 d . . P J 2
F14 F -0.1875(18) 0.2187(11) 0.7220(6) 0.184(9) Uani 0.5 1 d . . P J 2
F18 F -0.0462(13) 0.2412(6) 0.7332(7) 0.129(5) Uani 0.5 1 d . . P J 2
F16 F -0.129(2) 0.2300(9) 0.8064(7) 0.199(12) Uani 0.5 1 d . . P J 2
F17 F -0.0147(14) 0.1683(7) 0.8023(4) 0.149(5) Uani 0.5 1 d . . P J 2
F13 F -0.1484(17) 0.1347(7) 0.7937(5) 0.166(8) Uani 0.5 1 d . . P J 2
F15 F -0.0599(18) 0.1505(5) 0.7181(4) 0.176(7) Uani 0.5 1 d . . P J 2
P2 P 0.3727(9) 0.3188(6) -0.0802(6) 0.175(3) Uani 0.311(8) 1 d D U P E 2
F57 F 0.4553(15) 0.2833(10) -0.0665(10) 0.183(3) Uani 0.311(8) 1 d D U P E 2
F66 F 0.2864(14) 0.3529(10) -0.0906(9) 0.176(3) Uani 0.311(8) 1 d D U P E 2
F65 F 0.3207(14) 0.2835(10) -0.0374(9) 0.180(3) Uani 0.311(8) 1 d D U P E 2
F55 F 0.4236(15) 0.3540(11) -0.1224(9) 0.185(3) Uani 0.311(8) 1 d D U P E 2
F60 F 0.3522(19) 0.2834(10) -0.1208(9) 0.190(3) Uani 0.311(8) 1 d D U P E 2
F62 F 0.3889(17) 0.3567(9) -0.0417(9) 0.169(3) Uani 0.311(8) 1 d D U P E 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
P3 F8 1.565(5) . ?
P3 F10 1.587(4) . ?
P3 F11 1.585(5) . ?
P3 F7 1.573(5) . ?
P3 F12 1.581(4) . ?
P3 F9 1.559(5) . ?
O4 C83 1.363(7) . ?
O4 C84 1.425(8) . ?
O9 C87 1.405(10) . ?
O9 C88 1.425(10) . ?
O8 C89 1.287(18) . ?
O8 C91 1.64(3) . ?
O8 C90 1.64(4) . ?
O5 C86 1.461(9) . ?
O5 C85 1.427(9) . ?
O7 H7A 0.8400 . ?
O7 C92 1.462(15) . ?
C81 H81 0.9500 . ?
C81 C80 1.362(9) . ?
C81 C82 1.377(9) . ?
C83 C79 1.417(8) 2 ?
C83 C82 1.381(9) . ?
C79 C79 1.391(11) 2 ?
C79 C80 1.419(8) . ?
C89 H89A 0.9900 . ?
C89 H89B 0.9900 . ?
C89 C88 1.407(17) . ?
C87 H87A 0.9900 . ?
C87 H87B 0.9900 . ?
C87 C86 1.496(12) . ?
C80 H80 0.9500 . ?
C88 H88A 0.9900 . ?
C88 H88B 0.9900 . ?
C92 H92A 0.9900 . ?
C92 H92B 0.9900 . ?
C92 H92C 0.9900 . ?
C92 H92D 0.9900 . ?
C92 C91 1.33(3) . ?
C92 C90 1.25(4) . ?
C86 H86A 0.9900 . ?
C86 H86B 0.9900 . ?
C84 H84A 0.9900 . ?
C84 H84B 0.9900 . ?
C84 C85 1.535(9) . ?
C85 H85A 0.9900 . ?
C85 H85B 0.9900 . ?
C82 H82 0.9500 . ?
C91 H91A 0.9900 . ?
C91 H91B 0.9900 . ?
O1 C109 1.277(17) . ?
C104 H104 0.9500 . ?
C104 C103 1.409(7) . ?
C104 C105 1.400(7) . ?
C102 C101 1.414(7) . ?
C102 C103 1.419(7) . ?
C102 C96 1.427(7) . ?
C98 H98 0.9500 . ?
C98 C93 1.405(7) . ?
C98 C97 1.422(7) . ?
C106 H106 0.9500 . ?
C106 C101 1.408(7) . ?
C106 C107 1.414(7) . ?
C101 C100 1.424(7) . ?
C93 H93 0.9500 . ?
C93 C94 1.408(7) . ?
C97 C99 1.420(7) . ?
C97 C96 1.417(7) . ?
C100 H100 0.9500 . ?
C100 C99 1.402(7) . ?
C103 C108 1.436(7) . ?
C95 C105 1.402(7) . ?
C95 C96 1.428(7) . ?
C95 C94 1.412(7) . ?
C99 H99 0.9500 . ?
C107 H107 0.9500 . ?
C107 C108 1.425(7) . ?
C108 C109 1.459(18) . ?
C105 H105 0.9500 . ?
C109 H109 0.9500 . ?
C94 H94 0.9500 . ?
O6 H6A 0.8695 . ?
O6 H6B 0.8702 . ?
O3 C110 1.18(2) . ?
C113 H113 0.9500 . ?
C113 C112 1.347(16) . ?
C113 C114 1.404(7) . ?
C117 H117 0.9500 . ?
C117 C116 1.507(18) . ?
C117 C118 1.402(8) . ?
C126 H126 0.9500 . ?
C126 C125 1.402(8) . ?
C126 C114 1.414(15) . ?
C115 C116 1.405(7) . ?
C115 C120 1.382(10) . ?
C115 C114 1.436(13) . ?
C116 C111 1.318(15) . ?
C121 H121 0.9500 . ?
C121 C119 1.3900 . ?
C121 C122 1.3900 . ?
C119 C120 1.3900 . ?
C119 C118 1.411(15) . ?
C120 C124 1.3900 . ?
C124 C123 1.3900 . ?
C124 C125 1.392(14) . ?
C123 H123 0.9500 . ?
C123 C122 1.3900 . ?
C122 H122 0.9500 . ?
C118 H118 0.9500 . ?
C125 H125 0.9500 . ?
C111 C112 1.398(8) . ?
C111 C110 1.398(17) . ?
C112 H112 0.9500 . ?
C110 H110 0.9500 . ?
O2 C143 1.242(17) . ?
C134 H134 0.9500 . ?
C134 C133 1.390(8) . ?
C134 C135 1.78(3) . ?
C127 H127 0.9500 . ?
C127 C128 1.3900 . ?
C127 C132 1.3900 . ?
C128 H128 0.9500 . ?
C128 C129 1.3900 . ?
C129 C130 1.3900 . ?
C129 C137 1.51(3) . ?
C130 C131 1.3900 . ?
C130 C136 1.363(12) . ?
C131 C132 1.3900 . ?
C131 C133 1.56(3) . ?
C132 H132 0.9500 . ?
C143 H143 0.9500 . ?
C143 C142 1.385(15) . ?
C138 H138 0.9500 . ?
C138 C137 1.39(2) . ?
C138 C139 1.407(8) . ?
C137 H137 0.9500 . ?
C133 H133 0.9500 . ?
C142 C135 1.3900 . ?
C142 C141 1.3900 . ?
C135 C136 1.3900 . ?
C136 C139 1.3900 . ?
C139 C140 1.3900 . ?
C140 H140 0.9500 . ?
C140 C141 1.3900 . ?
C141 H141 0.9500 . ?
N8 C24 1.508(9) . ?
N8 C66 1.348(10) . ?
N8 C67 1.334(10) . ?
N3 C9 1.344(8) . ?
N3 C10 1.356(7) . ?
N1 C9 1.324(8) . ?
N1 C8 1.346(8) . ?
N9 C49 1.315(8) . ?
N9 C48 1.505(7) . ?
N9 C53 1.326(8) . ?
N4 C25 1.337(8) . ?
N4 C26 1.329(8) . ?
N5 C25 1.319(8) . ?
N5 C27 1.332(8) . ?
N12 C71 1.293(11) . ?
N12 C1 1.498(10) . ?
N12 C72 1.369(11) . ?
N7 C59 1.381(10) . ?
N7 C41 1.508(10) . ?
N7 C63 1.309(11) . ?
N11 C34 1.531(10) . ?
N11 C78 1.305(12) . ?
N11 C76 1.318(13) . ?
N6 C27 1.308(9) . ?
N6 C26 1.340(8) . ?
N10 C57 1.333(8) . ?
N10 C56 1.324(8) . ?
N10 C17 1.483(8) . ?
N2 C10 1.344(8) . ?
N2 C8 1.321(8) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C32 1.512(12) . ?
C58 H58 0.9500 . ?
C58 C54 1.397(8) . ?
C58 C57 1.390(8) . ?
C45 H45 0.9500 . ?
C45 C44 1.422(9) . ?
C45 C46 1.375(10) . ?
C13 H13 0.9500 . ?
C13 C14 1.383(11) . ?
C13 C12 1.396(10) . ?
C14 C15 1.389(10) . ?
C14 C17 1.505(9) . ?
C43 H43 0.9500 . ?
C43 C47 1.376(9) . ?
C43 C42 1.375(9) . ?
C44 H44 0.9500 . ?
C44 C42 1.357(9) . ?
C9 C11 1.487(9) . ?
C47 H47 0.9500 . ?
C47 C46 1.407(9) . ?
C54 C51 1.466(8) . ?
C54 C55 1.381(9) . ?
C75 H75 0.9500 . ?
C75 C76 1.388(14) . ?
C75 C74 1.384(12) . ?
C51 C52 1.379(9) . ?
C51 C50 1.393(9) . ?
C59 H59 0.9500 . ?
C59 C60 1.349(11) . ?
C71 H71 0.9500 . ?
C71 C70 1.397(12) . ?
C73 H73 0.9500 . ?
C73 C72 1.319(12) . ?
C73 C69 1.349(12) . ?
C32 C33 1.296(13) . ?
C32 C31 1.386(14) . ?
C52 H52 0.9500 . ?
C52 C53 1.414(9) . ?
C57 H57 0.9500 . ?
C33 H33 0.9500 . ?
C33 C29 1.405(12) . ?
C62 H62 0.9500 . ?
C62 C61 1.405(11) . ?
C62 C63 1.359(11) . ?
C30 H30 0.9500 . ?
C30 C31 1.406(12) . ?
C30 C28 1.327(10) . ?
C46 C48 1.489(9) . ?
C12 H12 0.9500 . ?
C12 C11 1.391(9) . ?
C61 C64 1.486(11) . ?
C61 C60 1.344(11) . ?
C10 C18 1.442(9) . ?
C78 H78 0.9500 . ?
C78 C77 1.325(12) . ?
C56 H56 0.9500 . ?
C56 C55 1.389(9) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.513(12) . ?
C31 H31 0.9500 . ?
C19 H19 0.9500 . ?
C19 C20 1.378(10) . ?
C19 C18 1.377(9) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C41 C39 1.524(11) . ?
C42 C25 1.515(9) . ?
C6 H6 0.9500 . ?
C6 C7 1.409(12) . ?
C6 C5 1.405(10) . ?
C49 H49 0.9500 . ?
C49 C50 1.361(9) . ?
C7 H7 0.9500 . ?
C7 C2 1.326(12) . ?
C29 H29 0.9500 . ?
C29 C28 1.350(11) . ?
C21 C20 1.351(9) . ?
C21 C22 1.375(11) . ?
C21 C24 1.534(10) . ?
C77 H77 0.9500 . ?
C77 C74 1.407(12) . ?
C27 C28 1.496(10) . ?
C70 H70 0.9500 . ?
C70 C69 1.367(11) . ?
C11 C16 1.378(9) . ?
C63 H63 0.9500 . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C76 H76 0.9500 . ?
C8 C5 1.465(10) . ?
C26 C35 1.482(9) . ?
C72 H72 0.9500 . ?
C15 H15 0.9500 . ?
C15 C16 1.389(9) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C16 H16 0.9500 . ?
C55 H55 0.9500 . ?
C50 H50 0.9500 . ?
C36 H36 0.9500 . ?
C36 C35 1.394(10) . ?
C36 C40 1.374(10) . ?
C20 H20 0.9500 . ?
C22 H22 0.9500 . ?
C22 C23 1.418(10) . ?
C35 C37 1.405(9) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C23 H23 0.9500 . ?
C23 C18 1.414(9) . ?
C5 C4 1.358(10) . ?
C66 H66 0.9500 . ?
C66 C65 1.347(10) . ?
C68 H68 0.9500 . ?
C68 C67 1.390(11) . ?
C68 C64 1.413(12) . ?
C38 H38 0.9500 . ?
C38 C39 1.370(12) . ?
C38 C37 1.399(12) . ?
C2 C3 1.379(12) . ?
C67 H67 0.9500 . ?
C39 C40 1.377(11) . ?
C37 H37 0.9500 . ?
C64 C65 1.384(11) . ?
C65 H65 0.9500 . ?
C74 C69 1.454(11) . ?
C60 H60 0.9500 . ?
C4 H4 0.9500 . ?
C4 C3 1.439(11) . ?
C53 H53 0.9500 . ?
C40 H40 0.9500 . ?
C3 H3 0.9500 . ?
N13 C144 1.13(2) . ?
C145 H14A 0.9800 . ?
C145 H14B 0.9800 . ?
C145 H14C 0.9800 . ?
C145 C144 1.48(3) . ?
P10 F52 1.577(15) . ?
P10 F50 1.508(15) . ?
P10 F47 1.56(3) . ?
P10 F49 1.573(10) . ?
P10 F44 1.581(14) . ?
P10 F45 1.599(17) . ?
P1 F61 1.523(8) . ?
P1 F59 1.528(8) . ?
P1 F58 1.544(8) . ?
P1 F56 1.519(8) . ?
P1 F63 1.555(8) . ?
P1 F64 1.572(8) . ?
P7 F21 1.507(8) . ?
P7 F29 1.503(9) . ?
P7 F24 1.499(8) . ?
P7 F22 1.497(8) . ?
P7 F20 1.513(9) . ?
P7 F19 1.506(8) . ?
P4 F1 1.561(17) . ?
P4 F5 1.592(12) . ?
P4 F2 1.587(18) . ?
P4 F4 1.589(14) . ?
P4 F6 1.585(15) . ?
P4 F3 1.611(16) . ?
P9 F32 1.558(7) . ?
P9 F39 1.557(7) . ?
P9 F34 1.568(7) . ?
P9 F41 1.549(7) . ?
P9 F37 1.553(7) . ?
P9 F33 1.558(7) . ?
C90 H90A 0.9900 . ?
C90 H90B 0.9900 . ?
P6 F26 1.58(2) . ?
P6 F28 1.58(2) . ?
P6 F25 1.58(2) . ?
P6 F30 1.58(2) . ?
P6 F23 1.58(2) . ?
P6 F27 1.58(2) . ?
P11 F46 1.522(19) . ?
P11 F54 1.67(2) . ?
P11 F51 1.607(19) . ?
P11 F53 1.610(14) . ?
P11 F48 1.570(14) . ?
P11 F43 1.595(16) . ?
P8 F42 1.44(2) . ?
P8 F36 1.44(2) . ?
P8 F35 1.44(2) . ?
P8 F31 1.43(2) . ?
P8 F40 1.44(2) . ?
P8 F38 1.44(2) . ?
P5 F14 1.66(2) . ?
P5 F18 1.490(14) . ?
P5 F16 1.497(16) . ?
P5 F17 1.590(16) . ?
P5 F13 1.579(13) . ?
P5 F15 1.503(13) . ?
P2 F57 1.389(14) . ?
P2 F66 1.398(14) . ?
P2 F65 1.406(14) . ?
P2 F55 1.389(14) . ?
P2 F60 1.400(14) . ?
P2 F62 1.388(14) . ?

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
F8 P3 F10 89.7(3) . . ?
F8 P3 F11 87.2(3) . . ?
F8 P3 F7 91.7(3) . . ?
F8 P3 F12 91.7(3) . . ?
F11 P3 F10 92.4(3) . . ?
F7 P3 F10 87.8(3) . . ?
F7 P3 F11 178.9(4) . . ?
F7 P3 F12 93.3(3) . . ?
F12 P3 F10 178.1(3) . . ?
F12 P3 F11 86.5(3) . . ?
F9 P3 F8 175.6(4) . . ?
F9 P3 F10 88.1(3) . . ?
F9 P3 F11 89.1(4) . . ?
F9 P3 F7 92.0(4) . . ?
F9 P3 F12 90.4(3) . . ?
C83 O4 C84 118.1(4) . . ?
C87 O9 C88 109.4(7) . . ?
C89 O8 C91 101.7(18) . . ?
C89 O8 C90 130(2) . . ?
C85 O5 C86 110.5(6) . . ?
C92 O7 H7A 109.5 . . ?
C80 C81 H81 119.8 . . ?
C80 C81 C82 120.5(6) . . ?
C82 C81 H81 119.8 . . ?
O4 C83 C79 115.0(5) . 2 ?
O4 C83 C82 124.6(6) . . ?
C82 C83 C79 120.2(6) . 2 ?
C83 C79 C80 121.7(5) 2 . ?
C79 C79 C83 118.5(6) 2 2 ?
C79 C79 C80 119.8(7) 2 . ?
O8 C89 H89A 108.4 . . ?
O8 C89 H89B 108.4 . . ?
O8 C89 C88 115.5(19) . . ?
H89A C89 H89B 107.5 . . ?
C88 C89 H89A 108.4 . . ?
C88 C89 H89B 108.4 . . ?
O9 C87 H87A 109.7 . . ?
O9 C87 H87B 109.7 . . ?
O9 C87 C86 109.9(7) . . ?
H87A C87 H87B 108.2 . . ?
C86 C87 H87A 109.7 . . ?
C86 C87 H87B 109.7 . . ?
C81 C80 C79 120.3(6) . . ?
C81 C80 H80 119.9 . . ?
C79 C80 H80 119.9 . . ?
O9 C88 H88A 110.1 . . ?
O9 C88 H88B 110.1 . . ?
C89 C88 O9 108.2(9) . . ?
C89 C88 H88A 110.1 . . ?
C89 C88 H88B 110.1 . . ?
H88A C88 H88B 108.4 . . ?
O7 C92 H92A 105.1 . . ?
O7 C92 H92B 105.1 . . ?
O7 C92 H92C 106.6 . . ?
O7 C92 H92D 106.6 . . ?
H92A C92 H92B 105.9 . . ?
H92C C92 H92D 106.6 . . ?
C91 C92 O7 123(2) . . ?
C91 C92 H92C 106.6 . . ?
C91 C92 H92D 106.6 . . ?
C90 C92 O7 129(3) . . ?
C90 C92 H92A 105.1 . . ?
C90 C92 H92B 105.1 . . ?
O5 C86 C87 109.9(7) . . ?
O5 C86 H86A 109.7 . . ?
O5 C86 H86B 109.7 . . ?
C87 C86 H86A 109.7 . . ?
C87 C86 H86B 109.7 . . ?
H86A C86 H86B 108.2 . . ?
O4 C84 H84A 110.4 . . ?
O4 C84 H84B 110.4 . . ?
O4 C84 C85 106.6(5) . . ?
H84A C84 H84B 108.6 . . ?
C85 C84 H84A 110.4 . . ?
C85 C84 H84B 110.4 . . ?
O5 C85 C84 109.2(5) . . ?
O5 C85 H85A 109.8 . . ?
O5 C85 H85B 109.8 . . ?
C84 C85 H85A 109.8 . . ?
C84 C85 H85B 109.8 . . ?
H85A C85 H85B 108.3 . . ?
C81 C82 C83 120.7(6) . . ?
C81 C82 H82 119.6 . . ?
C83 C82 H82 119.6 . . ?
O8 C91 H91A 112.6 . . ?
O8 C91 H91B 112.6 . . ?
C92 C91 O8 95.9(18) . . ?
C92 C91 H91A 112.6 . . ?
C92 C91 H91B 112.6 . . ?
H91A C91 H91B 110.1 . . ?
C103 C104 H104 118.9 . . ?
C105 C104 H104 118.9 . . ?
C105 C104 C103 122.3(11) . . ?
C101 C102 C103 121.5(9) . . ?
C101 C102 C96 116.7(9) . . ?
C103 C102 C96 121.8(8) . . ?
C93 C98 H98 122.1 . . ?
C93 C98 C97 115.8(14) . . ?
C97 C98 H98 122.1 . . ?
C101 C106 H106 117.5 . . ?
C101 C106 C107 124.9(12) . . ?
C107 C106 H106 117.5 . . ?
C102 C101 C100 120.2(10) . . ?
C106 C101 C102 116.0(10) . . ?
C106 C101 C100 123.8(10) . . ?
C98 C93 H93 120.3 . . ?
C98 C93 C94 119.5(14) . . ?
C94 C93 H93 120.3 . . ?
C99 C97 C98 120.8(11) . . ?
C96 C97 C98 124.2(11) . . ?
C96 C97 C99 114.8(11) . . ?
C101 C100 H100 119.9 . . ?
C99 C100 C101 120.2(12) . . ?
C99 C100 H100 119.9 . . ?
C104 C103 C102 117.8(10) . . ?
C104 C103 C108 121.2(9) . . ?
C102 C103 C108 121.0(9) . . ?
C105 C95 C96 121.3(11) . . ?
C105 C95 C94 119.9(10) . . ?
C94 C95 C96 117.9(10) . . ?
C97 C99 H99 118.7 . . ?
C100 C99 C97 122.5(13) . . ?
C100 C99 H99 118.7 . . ?
C106 C107 H107 120.9 . . ?
C106 C107 C108 118.2(12) . . ?
C108 C107 H107 120.9 . . ?
C103 C108 C109 128.0(11) . . ?
C107 C108 C103 118.2(10) . . ?
C107 C108 C109 113.2(12) . . ?
C104 C105 C95 119.2(12) . . ?
C104 C105 H105 120.4 . . ?
C95 C105 H105 120.4 . . ?
C102 C96 C95 117.5(8) . . ?
C97 C96 C102 125.2(9) . . ?
C97 C96 C95 117.2(9) . . ?
O1 C109 C108 123.5(15) . . ?
O1 C109 H109 118.2 . . ?
C108 C109 H109 118.2 . . ?
C93 C94 C95 122.8(13) . . ?
C93 C94 H94 118.6 . . ?
C95 C94 H94 118.6 . . ?
H6A O6 H6B 104.5 . . ?
C112 C113 H113 120.6 . . ?
C112 C113 C114 118.7(12) . . ?
C114 C113 H113 120.6 . . ?
C116 C117 H117 119.5 . . ?
C118 C117 H117 119.5 . . ?
C118 C117 C116 120.9(13) . . ?
C125 C126 H126 119.4 . . ?
C125 C126 C114 121.2(13) . . ?
C114 C126 H126 119.4 . . ?
C116 C115 C114 115.3(10) . . ?
C120 C115 C116 124.3(10) . . ?
C120 C115 C114 120.2(8) . . ?
C115 C116 C117 113.8(11) . . ?
C111 C116 C117 120.8(11) . . ?
C111 C116 C115 125.4(12) . . ?
C119 C121 H121 120.0 . . ?
C119 C121 C122 120.0 . . ?
C122 C121 H121 120.0 . . ?
C121 C119 C118 120.2(8) . . ?
C120 C119 C121 120.0 . . ?
C120 C119 C118 119.7(8) . . ?
C115 C120 C119 120.8(7) . . ?
C115 C120 C124 119.2(7) . . ?
C119 C120 C124 120.0 . . ?
C120 C124 C123 120.0 . . ?
C120 C124 C125 123.0(8) . . ?
C123 C124 C125 117.0(8) . . ?
C124 C123 H123 120.0 . . ?
C122 C123 C124 120.0 . . ?
C122 C123 H123 120.0 . . ?
C121 C122 H122 120.0 . . ?
C123 C122 C121 120.0 . . ?
C123 C122 H122 120.0 . . ?
C117 C118 C119 119.9(13) . . ?
C117 C118 H118 120.0 . . ?
C119 C118 H118 120.0 . . ?
C126 C125 H125 121.1 . . ?
C124 C125 C126 117.9(11) . . ?
C124 C125 H125 121.1 . . ?
C116 C111 C112 117.2(13) . . ?
C116 C111 C110 112.4(19) . . ?
C112 C111 C110 130(2) . . ?
C113 C112 C111 123.3(14) . . ?
C113 C112 H112 118.4 . . ?
C111 C112 H112 118.4 . . ?
O3 C110 C111 124(3) . . ?
O3 C110 H110 118.2 . . ?
C111 C110 H110 118.2 . . ?
C113 C114 C126 121.6(11) . . ?
C113 C114 C115 120.0(10) . . ?
C126 C114 C115 118.3(9) . . ?
C133 C134 H134 135.4 . . ?
C133 C134 C135 89.1(19) . . ?
C135 C134 H134 135.4 . . ?
C128 C127 H127 120.0 . . ?
C128 C127 C132 120.0 . . ?
C132 C127 H127 120.0 . . ?
C127 C128 H128 120.0 . . ?
C127 C128 C129 120.0 . . ?
C129 C128 H128 120.0 . . ?
C128 C129 C137 126.9(18) . . ?
C130 C129 C128 120.0 . . ?
C130 C129 C137 112.4(18) . . ?
C129 C130 C131 120.0 . . ?
C136 C130 C129 137.1(18) . . ?
C136 C130 C131 102.8(18) . . ?
C130 C131 C133 129.8(19) . . ?
C132 C131 C130 120.0 . . ?
C132 C131 C133 110.1(19) . . ?
C127 C132 H132 120.0 . . ?
C131 C132 C127 120.0 . . ?
C131 C132 H132 120.0 . . ?
O2 C143 H143 109.1 . . ?
O2 C143 C142 142(2) . . ?
C142 C143 H143 109.1 . . ?
C137 C138 H138 114.1 . . ?
C137 C138 C139 132(2) . . ?
C139 C138 H138 114.1 . . ?
C129 C137 H137 125.1 . . ?
C138 C137 C129 110(2) . . ?
C138 C137 H137 125.1 . . ?
C134 C133 C131 136(3) . . ?
C134 C133 H133 111.9 . . ?
C131 C133 H133 111.9 . . ?
C143 C142 C135 123.9(16) . . ?
C143 C142 C141 115.9(16) . . ?
C135 C142 C141 120.0 . . ?
C142 C135 C134 109.1(13) . . ?
C142 C135 C136 120.0 . . ?
C136 C135 C134 130.9(13) . . ?
C130 C136 C135 130.5(17) . . ?
C130 C136 C139 109.5(17) . . ?
C135 C136 C139 120.0 . . ?
C136 C139 C138 118.6(18) . . ?
C136 C139 C140 120.0 . . ?
C140 C139 C138 121.4(18) . . ?
C139 C140 H140 120.0 . . ?
C139 C140 C141 120.0 . . ?
C141 C140 H140 120.0 . . ?
C142 C141 H141 120.0 . . ?
C140 C141 C142 120.0 . . ?
C140 C141 H141 120.0 . . ?
C66 N8 C24 120.8(6) . . ?
C67 N8 C24 116.8(7) . . ?
C67 N8 C66 122.2(7) . . ?
C9 N3 C10 115.0(6) . . ?
C9 N1 C8 114.7(6) . . ?
C49 N9 C48 120.6(6) . . ?
C49 N9 C53 121.8(5) . . ?
C53 N9 C48 117.3(6) . . ?
C26 N4 C25 114.0(5) . . ?
C25 N5 C27 116.0(6) . . ?
C71 N12 C1 119.6(9) . . ?
C71 N12 C72 120.6(8) . . ?
C72 N12 C1 119.5(8) . . ?
C59 N7 C41 117.5(7) . . ?
C63 N7 C59 120.5(7) . . ?
C63 N7 C41 121.9(7) . . ?
C78 N11 C34 119.2(9) . . ?
C78 N11 C76 122.1(8) . . ?
C76 N11 C34 118.0(9) . . ?
C27 N6 C26 115.2(6) . . ?
C57 N10 C17 120.9(6) . . ?
C56 N10 C57 120.6(5) . . ?
C56 N10 C17 118.5(6) . . ?
C8 N2 C10 118.0(5) . . ?
N11 C34 H34A 110.1 . . ?
N11 C34 H34B 110.1 . . ?
H34A C34 H34B 108.4 . . ?
C32 C34 N11 108.1(6) . . ?
C32 C34 H34A 110.1 . . ?
C32 C34 H34B 110.1 . . ?
C54 C58 H58 120.7 . . ?
C57 C58 H58 120.7 . . ?
C57 C58 C54 118.7(6) . . ?
C44 C45 H45 120.1 . . ?
C46 C45 H45 120.1 . . ?
C46 C45 C44 119.9(6) . . ?
C14 C13 H13 119.2 . . ?
C14 C13 C12 121.6(7) . . ?
C12 C13 H13 119.2 . . ?
C13 C14 C15 118.8(6) . . ?
C13 C14 C17 120.0(7) . . ?
C15 C14 C17 121.0(7) . . ?
C47 C43 H43 120.3 . . ?
C42 C43 H43 120.3 . . ?
C42 C43 C47 119.4(6) . . ?
C45 C44 H44 120.5 . . ?
C42 C44 C45 119.1(7) . . ?
C42 C44 H44 120.5 . . ?
N3 C9 C11 115.0(6) . . ?
N1 C9 N3 126.3(6) . . ?
N1 C9 C11 118.7(6) . . ?
C43 C47 H47 119.7 . . ?
C43 C47 C46 120.5(7) . . ?
C46 C47 H47 119.7 . . ?
C58 C54 C51 121.3(6) . . ?
C55 C54 C58 119.0(5) . . ?
C55 C54 C51 119.6(6) . . ?
C76 C75 H75 120.0 . . ?
C74 C75 H75 120.0 . . ?
C74 C75 C76 120.0(9) . . ?
C52 C51 C54 121.7(6) . . ?
C52 C51 C50 117.1(6) . . ?
C50 C51 C54 121.1(6) . . ?
N7 C59 H59 120.6 . . ?
C60 C59 N7 118.8(8) . . ?
C60 C59 H59 120.6 . . ?
N12 C71 H71 119.7 . . ?
N12 C71 C70 120.5(9) . . ?
C70 C71 H71 119.7 . . ?
C72 C73 H73 118.0 . . ?
C72 C73 C69 123.9(9) . . ?
C69 C73 H73 118.0 . . ?
C33 C32 C34 123.1(11) . . ?
C33 C32 C31 119.7(9) . . ?
C31 C32 C34 117.1(10) . . ?
C51 C52 H52 120.2 . . ?
C51 C52 C53 119.6(6) . . ?
C53 C52 H52 120.2 . . ?
N10 C57 C58 121.2(6) . . ?
N10 C57 H57 119.4 . . ?
C58 C57 H57 119.4 . . ?
C32 C33 H33 119.0 . . ?
C32 C33 C29 122.0(10) . . ?
C29 C33 H33 119.0 . . ?
C61 C62 H62 120.2 . . ?
C63 C62 H62 120.2 . . ?
C63 C62 C61 119.5(9) . . ?
C31 C30 H30 118.3 . . ?
C28 C30 H30 118.3 . . ?
C28 C30 C31 123.5(9) . . ?
C45 C46 C47 119.2(6) . . ?
C45 C46 C48 118.8(6) . . ?
C47 C46 C48 121.7(7) . . ?
C13 C12 H12 120.2 . . ?
C11 C12 C13 119.6(7) . . ?
C11 C12 H12 120.2 . . ?
C62 C61 C64 121.0(8) . . ?
C60 C61 C62 117.5(8) . . ?
C60 C61 C64 121.4(7) . . ?
N3 C10 C18 117.5(6) . . ?
N2 C10 N3 122.1(6) . . ?
N2 C10 C18 120.2(5) . . ?
N11 C78 H78 119.5 . . ?
N11 C78 C77 121.0(9) . . ?
C77 C78 H78 119.5 . . ?
N10 C56 H56 119.1 . . ?
N10 C56 C55 121.7(6) . . ?
C55 C56 H56 119.1 . . ?
N12 C1 H1A 109.7 . . ?
N12 C1 H1B 109.7 . . ?
N12 C1 C2 109.8(6) . . ?
H1A C1 H1B 108.2 . . ?
C2 C1 H1A 109.7 . . ?
C2 C1 H1B 109.7 . . ?
C32 C31 C30 116.8(8) . . ?
C32 C31 H31 121.6 . . ?
C30 C31 H31 121.6 . . ?
C20 C19 H19 119.2 . . ?
C18 C19 H19 119.2 . . ?
C18 C19 C20 121.5(6) . . ?
N7 C41 H41A 110.4 . . ?
N7 C41 H41B 110.4 . . ?
N7 C41 C39 106.6(6) . . ?
H41A C41 H41B 108.6 . . ?
C39 C41 H41A 110.4 . . ?
C39 C41 H41B 110.4 . . ?
C43 C42 C25 120.7(6) . . ?
C44 C42 C43 121.9(6) . . ?
C44 C42 C25 117.4(6) . . ?
C7 C6 H6 120.8 . . ?
C5 C6 H6 120.8 . . ?
C5 C6 C7 118.5(8) . . ?
N9 C49 H49 119.6 . . ?
N9 C49 C50 120.8(6) . . ?
C50 C49 H49 119.6 . . ?
C6 C7 H7 119.0 . . ?
C2 C7 C6 122.1(8) . . ?
C2 C7 H7 119.0 . . ?
N4 C25 C42 118.2(6) . . ?
N5 C25 N4 124.8(6) . . ?
N5 C25 C42 117.0(6) . . ?
C33 C29 H29 120.2 . . ?
C28 C29 C33 119.6(9) . . ?
C28 C29 H29 120.2 . . ?
C20 C21 C22 120.7(7) . . ?
C20 C21 C24 120.7(7) . . ?
C22 C21 C24 118.3(6) . . ?
C78 C77 H77 119.2 . . ?
C78 C77 C74 121.5(9) . . ?
C74 C77 H77 119.2 . . ?
N5 C27 C28 117.0(7) . . ?
N6 C27 N5 124.5(7) . . ?
N6 C27 C28 118.5(6) . . ?
C71 C70 H70 120.2 . . ?
C69 C70 C71 119.7(9) . . ?
C69 C70 H70 120.2 . . ?
C12 C11 C9 119.6(7) . . ?
C16 C11 C9 122.2(6) . . ?
C16 C11 C12 118.2(6) . . ?
N7 C63 C62 121.3(7) . . ?
N7 C63 H63 119.4 . . ?
C62 C63 H63 119.4 . . ?
N9 C48 H48A 110.1 . . ?
N9 C48 H48B 110.1 . . ?
C46 C48 N9 107.9(5) . . ?
C46 C48 H48A 110.1 . . ?
C46 C48 H48B 110.1 . . ?
H48A C48 H48B 108.4 . . ?
N11 C76 C75 119.8(9) . . ?
N11 C76 H76 120.1 . . ?
C75 C76 H76 120.1 . . ?
N1 C8 C5 117.9(7) . . ?
N2 C8 N1 124.0(6) . . ?
N2 C8 C5 118.1(6) . . ?
N4 C26 N6 125.4(6) . . ?
N4 C26 C35 116.7(6) . . ?
N6 C26 C35 117.8(5) . . ?
N12 C72 H72 120.7 . . ?
C73 C72 N12 118.7(9) . . ?
C73 C72 H72 120.7 . . ?
C14 C15 H15 120.4 . . ?
C14 C15 C16 119.2(7) . . ?
C16 C15 H15 120.4 . . ?
N10 C17 C14 109.1(5) . . ?
N10 C17 H17A 109.9 . . ?
N10 C17 H17B 109.9 . . ?
C14 C17 H17A 109.9 . . ?
C14 C17 H17B 109.9 . . ?
H17A C17 H17B 108.3 . . ?
C11 C16 C15 122.5(6) . . ?
C11 C16 H16 118.7 . . ?
C15 C16 H16 118.7 . . ?
C54 C55 C56 118.7(6) . . ?
C54 C55 H55 120.6 . . ?
C56 C55 H55 120.6 . . ?
C51 C50 H50 119.6 . . ?
C49 C50 C51 120.8(6) . . ?
C49 C50 H50 119.6 . . ?
C35 C36 H36 119.3 . . ?
C40 C36 H36 119.3 . . ?
C40 C36 C35 121.3(7) . . ?
C19 C20 H20 119.9 . . ?
C21 C20 C19 120.1(7) . . ?
C21 C20 H20 119.9 . . ?
C21 C22 H22 119.6 . . ?
C21 C22 C23 120.8(6) . . ?
C23 C22 H22 119.6 . . ?
C36 C35 C26 121.3(6) . . ?
C36 C35 C37 118.9(6) . . ?
C37 C35 C26 119.7(7) . . ?
N8 C24 C21 107.2(5) . . ?
N8 C24 H24A 110.3 . . ?
N8 C24 H24B 110.3 . . ?
C21 C24 H24A 110.3 . . ?
C21 C24 H24B 110.3 . . ?
H24A C24 H24B 108.5 . . ?
C22 C23 H23 121.2 . . ?
C18 C23 C22 117.5(7) . . ?
C18 C23 H23 121.2 . . ?
C6 C5 C8 118.9(7) . . ?
C4 C5 C6 120.3(7) . . ?
C4 C5 C8 120.8(7) . . ?
N8 C66 H66 119.7 . . ?
C65 C66 N8 120.5(7) . . ?
C65 C66 H66 119.7 . . ?
C67 C68 H68 120.4 . . ?
C67 C68 C64 119.3(8) . . ?
C64 C68 H68 120.4 . . ?
C39 C38 H38 118.6 . . ?
C39 C38 C37 122.8(7) . . ?
C37 C38 H38 118.6 . . ?
C7 C2 C1 120.8(9) . . ?
C7 C2 C3 120.1(8) . . ?
C3 C2 C1 118.9(10) . . ?
N8 C67 C68 119.3(8) . . ?
N8 C67 H67 120.3 . . ?
C68 C67 H67 120.3 . . ?
C38 C39 C41 119.9(8) . . ?
C38 C39 C40 118.7(7) . . ?
C40 C39 C41 121.3(9) . . ?
C35 C37 H37 121.1 . . ?
C38 C37 C35 117.8(8) . . ?
C38 C37 H37 121.1 . . ?
C68 C64 C61 120.3(8) . . ?
C65 C64 C61 121.5(8) . . ?
C65 C64 C68 118.1(8) . . ?
C66 C65 C64 120.5(8) . . ?
C66 C65 H65 119.7 . . ?
C64 C65 H65 119.7 . . ?
C30 C28 C29 117.9(8) . . ?
C30 C28 C27 122.6(7) . . ?
C29 C28 C27 119.5(7) . . ?
C75 C74 C77 115.7(8) . . ?
C75 C74 C69 122.6(8) . . ?
C77 C74 C69 121.5(7) . . ?
C19 C18 C10 122.1(5) . . ?
C19 C18 C23 119.3(6) . . ?
C23 C18 C10 118.6(7) . . ?
C73 C69 C70 116.5(8) . . ?
C73 C69 C74 122.2(8) . . ?
C70 C69 C74 121.2(8) . . ?
C59 C60 H60 118.9 . . ?
C61 C60 C59 122.2(7) . . ?
C61 C60 H60 118.9 . . ?
C5 C4 H4 120.5 . . ?
C5 C4 C3 119.1(8) . . ?
C3 C4 H4 120.5 . . ?
N9 C53 C52 119.5(6) . . ?
N9 C53 H53 120.3 . . ?
C52 C53 H53 120.3 . . ?
C36 C40 C39 120.5(8) . . ?
C36 C40 H40 119.8 . . ?
C39 C40 H40 119.8 . . ?
C2 C3 C4 119.9(8) . . ?
C2 C3 H3 120.1 . . ?
C4 C3 H3 120.1 . . ?
H14A C145 H14B 109.5 . . ?
H14A C145 H14C 109.5 . . ?
H14B C145 H14C 109.5 . . ?
C144 C145 H14A 109.5 . . ?
C144 C145 H14B 109.5 . . ?
C144 C145 H14C 109.5 . . ?
N13 C144 C145 168(2) . . ?
F52 P10 F44 178.3(7) . . ?
F52 P10 F45 88.5(11) . . ?
F50 P10 F52 92.0(8) . . ?
F50 P10 F47 92.2(12) . . ?
F50 P10 F49 92.9(11) . . ?
F50 P10 F44 89.0(9) . . ?
F50 P10 F45 177.1(9) . . ?
F47 P10 F52 88.5(16) . . ?
F47 P10 F49 174.6(15) . . ?
F47 P10 F44 92.9(16) . . ?
F47 P10 F45 85.0(12) . . ?
F49 P10 F52 89.5(7) . . ?
F49 P10 F44 89.1(6) . . ?
F49 P10 F45 90.0(9) . . ?
F44 P10 F45 90.6(9) . . ?
F61 P1 F59 175.3(6) . . ?
F61 P1 F58 90.6(5) . . ?
F61 P1 F63 89.9(5) . . ?
F61 P1 F64 87.0(5) . . ?
F59 P1 F58 91.5(5) . . ?
F59 P1 F63 87.8(5) . . ?
F59 P1 F64 88.8(5) . . ?
F58 P1 F63 177.6(7) . . ?
F58 P1 F64 89.5(5) . . ?
F56 P1 F61 91.3(6) . . ?
F56 P1 F59 92.9(5) . . ?
F56 P1 F58 89.9(6) . . ?
F56 P1 F63 92.4(6) . . ?
F56 P1 F64 178.2(6) . . ?
F63 P1 F64 88.2(6) . . ?
F21 P7 F20 89.7(6) . . ?
F29 P7 F21 90.7(6) . . ?
F29 P7 F20 178.4(7) . . ?
F29 P7 F19 89.6(6) . . ?
F24 P7 F21 88.8(5) . . ?
F24 P7 F29 93.0(6) . . ?
F24 P7 F20 88.5(6) . . ?
F24 P7 F19 176.7(7) . . ?
F22 P7 F21 179.0(7) . . ?
F22 P7 F29 88.2(6) . . ?
F22 P7 F24 91.1(6) . . ?
F22 P7 F20 91.3(6) . . ?
F22 P7 F19 90.9(5) . . ?
F19 P7 F21 89.2(6) . . ?
F19 P7 F20 88.9(6) . . ?
F1 P4 F5 175.1(9) . . ?
F1 P4 F2 87.9(10) . . ?
F1 P4 F4 93.5(9) . . ?
F1 P4 F6 86.1(8) . . ?
F1 P4 F3 95.8(11) . . ?
F5 P4 F3 88.7(8) . . ?
F2 P4 F5 90.6(8) . . ?
F2 P4 F4 177.9(9) . . ?
F2 P4 F3 84.9(11) . . ?
F4 P4 F5 88.1(7) . . ?
F4 P4 F3 93.4(10) . . ?
F6 P4 F5 89.4(8) . . ?
F6 P4 F2 93.8(10) . . ?
F6 P4 F4 87.8(9) . . ?
F6 P4 F3 177.7(9) . . ?
F32 P9 F34 90.7(5) . . ?
F39 P9 F32 179.4(6) . . ?
F39 P9 F34 88.8(5) . . ?
F39 P9 F33 90.4(5) . . ?
F41 P9 F32 89.5(5) . . ?
F41 P9 F39 91.0(5) . . ?
F41 P9 F34 178.9(6) . . ?
F41 P9 F37 92.9(5) . . ?
F41 P9 F33 88.4(5) . . ?
F37 P9 F32 91.1(5) . . ?
F37 P9 F39 89.2(5) . . ?
F37 P9 F34 88.2(5) . . ?
F37 P9 F33 178.7(5) . . ?
F33 P9 F32 89.2(5) . . ?
F33 P9 F34 90.6(5) . . ?
O8 C90 H90A 112.0 . . ?
O8 C90 H90B 112.0 . . ?
C92 C90 O8 99(2) . . ?
C92 C90 H90A 112.0 . . ?
C92 C90 H90B 112.0 . . ?
H90A C90 H90B 109.6 . . ?
F26 P6 F30 179.8(10) . . ?
F26 P6 F27 90.0(7) . . ?
F28 P6 F26 89.5(7) . . ?
F28 P6 F25 178.7(8) . . ?
F28 P6 F30 90.5(7) . . ?
F28 P6 F23 90.3(7) . . ?
F28 P6 F27 89.7(7) . . ?
F25 P6 F26 89.7(7) . . ?
F25 P6 F30 90.3(7) . . ?
F25 P6 F23 90.6(7) . . ?
F25 P6 F27 89.4(7) . . ?
F23 P6 F26 90.3(7) . . ?
F23 P6 F30 89.9(7) . . ?
F23 P6 F27 179.7(10) . . ?
F27 P6 F30 89.8(7) . . ?
F46 P11 F54 95.6(11) . . ?
F46 P11 F51 175.1(11) . . ?
F46 P11 F53 90.8(10) . . ?
F46 P11 F48 86.4(14) . . ?
F46 P11 F43 87.2(11) . . ?
F51 P11 F54 89.2(12) . . ?
F51 P11 F53 87.8(9) . . ?
F53 P11 F54 96.3(10) . . ?
F48 P11 F54 173.3(13) . . ?
F48 P11 F51 88.9(11) . . ?
F48 P11 F53 90.0(8) . . ?
F48 P11 F43 90.2(9) . . ?
F43 P11 F54 83.6(11) . . ?
F43 P11 F51 94.2(13) . . ?
F43 P11 F53 178.0(14) . . ?
F42 P8 F36 90.1(8) . . ?
F42 P8 F40 90.0(8) . . ?
F42 P8 F38 89.9(8) . . ?
F36 P8 F38 89.3(8) . . ?
F35 P8 F42 179.2(10) . . ?
F35 P8 F36 90.2(8) . . ?
F35 P8 F40 89.7(8) . . ?
F35 P8 F38 89.4(8) . . ?
F31 P8 F42 90.6(8) . . ?
F31 P8 F36 90.0(8) . . ?
F31 P8 F35 90.2(8) . . ?
F31 P8 F40 90.7(8) . . ?
F31 P8 F38 179.2(9) . . ?
F40 P8 F36 179.3(9) . . ?
F40 P8 F38 90.0(8) . . ?
F18 P5 F14 84.5(8) . . ?
F18 P5 F16 84.2(12) . . ?
F18 P5 F17 93.1(9) . . ?
F18 P5 F13 176.4(11) . . ?
F18 P5 F15 93.7(10) . . ?
F16 P5 F14 92.6(13) . . ?
F16 P5 F17 82.6(11) . . ?
F16 P5 F13 96.1(12) . . ?
F16 P5 F15 175.3(15) . . ?
F17 P5 F14 174.9(10) . . ?
F13 P5 F14 99.1(11) . . ?
F13 P5 F17 83.4(9) . . ?
F15 P5 F14 91.4(10) . . ?
F15 P5 F17 93.3(9) . . ?
F15 P5 F13 85.8(9) . . ?
F57 P2 F66 176.1(9) . . ?
F57 P2 F65 87.8(8) . . ?
F57 P2 F60 92.4(8) . . ?
F66 P2 F65 88.5(7) . . ?
F66 P2 F60 88.7(8) . . ?
F55 P2 F57 92.6(8) . . ?
F55 P2 F66 91.2(8) . . ?
F55 P2 F65 179.6(10) . . ?
F55 P2 F60 89.6(8) . . ?
F60 P2 F65 90.6(8) . . ?
F62 P2 F57 91.1(8) . . ?
F62 P2 F66 87.9(7) . . ?
F62 P2 F65 90.6(8) . . ?
F62 P2 F55 89.2(8) . . ?
F62 P2 F60 176.3(9) . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.150 0.500 0.000 532.8 86.8 ?
2 0.500 0.500 0.500 324.0 93.4 ?
3 0.217 0.196 0.800 80.8 21.4 ?
4 0.455 0.819 0.175 11.5 0.0 ?
5 0.545 0.181 0.825 11.5 0.0 ?
6 0.783 0.804 0.200 80.8 21.3 ?

_olex2_submission_special_instructions 'No special instructions were received'
_vrf_PLAT084_wmj18096_0m         
;
PROBLEM: High wR2 Value (i.e. > 0.25) ................... 0.47 Report
RESPONSE: Despite the high wR2 we are confident in the overall structure
and packing
;
_vrf_PLAT260_wmj18096_0m         
;
PROBLEM: Large Average Ueq of Residue Including O2 0.264 Check
RESPONSE: Owing to disorder on the O2 position
;
_vrf_PLAT410_wmj18096_0m         
;
PROBLEM: Short Intra H...H Contact H12 ..H046 . 1.57 Ang.
RESPONSE: Hydrogen atoms were put in idealized positions. This contact
should be taken with caution.
;
_vrf_PLAT415_wmj18096_0m         
;
PROBLEM: Short Inter D-H..H-X H00O ..H01M . 1.83 Ang.
RESPONSE: Hydrogen atoms were put in idealized positions. This contact
should be taken with caution.
;
_vrf_THETM01_wmj18096_0m         
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: Despite long exposure times the crystal did not diffract
past 0.92 angstroms.
;
####################################################################### 
# 
# 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_mjl18182_0m_sq
_database_code_depnum_ccdc_archive 'CCDC 1858890'
loop_
_audit_author_name
_audit_author_address
'Tianyu Jiao'
;Zhejiang University
China
;
_audit_update_record             
;
2019-01-09 deposited with the CCDC.	2019-04-11 downloaded from the CCDC.
;
_audit_creation_date             2019-01-09
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '6(F6 P), C13 H20 O5, 4(C2 H3 N), C78 H60 N12'
_chemical_formula_sum            'C99 H92 F36 N16 O5 P6'
_chemical_formula_weight         2455.70
_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 0.0150 0.0070 '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 0.0600 0.0410 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0250 0.0140 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0410 0.0250 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2600 0.3350 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   13.6331(5)
_cell_length_b                   20.6544(8)
_cell_length_c                   24.9241(10)
_cell_angle_alpha                72.715(3)
_cell_angle_beta                 85.475(3)
_cell_angle_gamma                81.308(2)
_cell_volume                     6620.0(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9927
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      54.382
_cell_measurement_theta_min      3.234
_shelx_estimated_absorpt_T_max   0.949
_shelx_estimated_absorpt_T_min   0.901
_exptl_absorpt_coefficient_mu    1.060
_exptl_absorpt_correction_T_max  0.7508
_exptl_absorpt_correction_T_min  0.5442
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0959 before and 0.0618 after correction. The Ratio of minimum to maximum transmission is 0.7248. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.232
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2504
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0681
_diffrn_reflns_av_unetI/netI     0.0728
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            81234
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         54.966
_diffrn_reflns_theta_min         3.230
_diffrn_ambient_temperature      169.98
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker Kappa APEX CCD area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  Triumph
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   'sealed tube'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                14205
_reflns_number_total             25036
_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       'SAINT V8.34A (Bruker, 2017)'
_computing_data_collection       'APEX2 V2017.3 (Bruker, 2017)'
_computing_data_reduction        'Bruker SAINT'
_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    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.398
_refine_diff_density_min         -0.852
_refine_diff_density_rms         0.134
_refine_ls_extinction_coef       0.0047(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2017/1 (Sheldrick 2017)'
_refine_ls_goodness_of_fit_ref   1.456
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1592
_refine_ls_number_reflns         25036
_refine_ls_number_restraints     1568
_refine_ls_R_factor_all          0.1782
_refine_ls_R_factor_gt           0.1278
_refine_ls_restrained_S_all      1.499
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.001
_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          0.3777
_refine_ls_wR_factor_ref         0.4100
_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, All O(H) groups
2. Restrained distances
 O5-C85
 1.4 with sigma of 0.02
 O2-C80
 1.4 with sigma of 0.02
 F11A-F12A \\sim F11A-F10A \\sim F11A-F8A \\sim F11A-F9A \\sim F7A-F12A \\sim
F7A-F10A \\sim F7A-F8A ~
 F7A-F9A \\sim F12A-F10A \\sim F12A-F8A \\sim F10A-F9A \\sim F8A-F9A
 with sigma of 0.02
 P2A-F11A \\sim P2A-F7A \\sim P2A-F12A \\sim P2A-F10A \\sim P2A-F8A \\sim
P2A-F9A
 with sigma of 0.01
 F11-F12 \\sim F11-F10 \\sim F11-F8 \\sim F11-F9 \\sim F7-F12 \\sim F7-F10
\\sim F7-F8 \\sim F7-F9 \\sim F12-
 F10 \\sim F12-F8 \\sim F10-F9 \\sim F8-F9
 with sigma of 0.02
 P2-F11 \\sim P2-F7 \\sim P2-F12 \\sim P2-F10 \\sim P2-F8 \\sim P2-F9
 with sigma of 0.01
3. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
4. Others
 Sof(P7)=Sof(F37)=Sof(F39)=Sof(F40)=Sof(F38)=Sof(F34A)=Sof(F35A)=1-FVAR(1)
 Sof(F34)=Sof(F35)=Sof(P6)=Sof(F33)=Sof(F31)=Sof(F32)=Sof(F36)=FVAR(1)
 Sof(F11A)=Sof(F7A)=Sof(F12A)=Sof(F10A)=Sof(F8A)=Sof(F9A)=Sof(P2A)=1-FVAR(2)
 Sof(P2)=Sof(F11)=Sof(F7)=Sof(F12)=Sof(F10)=Sof(F8)=Sof(F9)=FVAR(2)
5.a Secondary CH2 refined with riding coordinates:
 C85(H85A,H85B), C79(H79A,H79B), C84(H84A,H84B), C81(H81A,H81B), C78(H78A,
 H78B), C82(H82A,H82B), C83(H83A,H83B), C80(H80A,H80B), C4HA(H4HA,H4HB),
 C0IA(H0IA,H0IB), C3JA(H3JA,H3JB), C110(H11A,H11B), C5DA(H5DA,H5DB), C8GA(H8GA,
 H8GB)
5.b Aromatic/amide H refined with riding coordinates:
 C73(H73), C75(H75), C74(H74), C60(H60), C52(H52), C5(H5), C3(H3), C33(H33),
 C62(H62), C39(H39), C10(H10), C14(H14), C61(H61), C51(H51), C35(H35), C17(H17),
  C7(H7), C70(H70), C16(H16), C32(H32), C15(H15), C53(H53), C27(H27), C72(H72),
 C55(H55), C6(H6), C45(H45), C54(H54), C2(H2), C46(H46), C44(H44), C43(H43),
 C63(H63), C49(H49), C36(H36), C9(H9), C24(H24), C69(H69), C66(H66), C65(H65),
 C38(H38), C25(H25), C30(H30), C71(H71), C22(H22), C64(H64), C29(H29), C59(H59),
  C12(H12), C50(H50), C56(H56)
5.c Tetrahedral OH refined with riding coordinates:
 O5(H5A)
5.d Idealised Me refined as rotating group:
 C90(H90A,H90B,H90C), C87(H87A,H87B,H87C), C89(H89A,H89B,H89C), C93(H93A,H93B,
 H93C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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
P4 P 0.52309(11) 0.46674(7) 0.15788(6) 0.0607(4) Uani 1 1 d . U . . .
F29 F 0.6378(3) 0.4609(3) 0.1494(2) 0.1410(17) Uani 1 1 d . U . . .
F28 F 0.5360(3) 0.44002(18) 0.22389(14) 0.0897(10) Uani 1 1 d . U . . .
F27 F 0.4083(3) 0.4731(2) 0.1656(2) 0.1233(15) Uani 1 1 d . U . . .
F26 F 0.5245(4) 0.3904(2) 0.1582(2) 0.1254(14) Uani 1 1 d . U . . .
F30 F 0.5122(3) 0.4961(2) 0.09211(14) 0.1002(11) Uani 1 1 d . U . . .
F25 F 0.5208(5) 0.5420(2) 0.15889(19) 0.1359(16) Uani 1 1 d . U . . .
P2 P 0.2121(12) 0.9155(6) 0.0983(6) 0.328(9) Uani 0.681(12) 1 d D U P A 1
F11 F 0.210(2) 0.8377(9) 0.1231(7) 0.316(8) Uani 0.681(12) 1 d D U P A 1
F7 F 0.2137(19) 0.9931(8) 0.0732(10) 0.371(10) Uani 0.681(12) 1 d D U P A 1
F12 F 0.0974(15) 0.9268(13) 0.0974(12) 0.432(12) Uani 0.681(12) 1 d D U P A 1
F10 F 0.207(2) 0.9234(11) 0.1581(8) 0.373(11) Uani 0.681(12) 1 d D U P A 1
F8 F 0.216(2) 0.9078(11) 0.0380(7) 0.442(13) Uani 0.681(12) 1 d D U P A 1
F9 F 0.3270(14) 0.9024(13) 0.0988(11) 0.408(11) Uani 0.681(12) 1 d D U P A 1
P5 P 0.93706(17) 0.88064(11) 0.43194(12) 0.1096(7) Uani 1 1 d . U . . .
F15 F 0.8369(4) 0.9263(3) 0.4216(4) 0.173(2) Uani 1 1 d . U . . .
F18 F 0.8860(3) 0.8159(2) 0.4319(2) 0.1121(12) Uani 1 1 d . U . . .
F17 F 1.0385(3) 0.8335(2) 0.43715(19) 0.1121(12) Uani 1 1 d . U . . .
F14 F 0.9534(4) 0.8993(3) 0.3640(2) 0.1464(16) Uani 1 1 d . U . . .
F16 F 0.9864(5) 0.9428(3) 0.4339(4) 0.184(2) Uani 1 1 d . U . . .
F13 F 0.9225(5) 0.8578(4) 0.4973(3) 0.174(2) Uani 1 1 d . U . . .
P1 P 0.58418(10) 0.73192(8) 0.17322(6) 0.0643(4) Uani 1 1 d . U . . .
F2 F 0.5490(3) 0.81089(18) 0.16659(16) 0.0896(9) Uani 1 1 d . U . . .
F4 F 0.6194(3) 0.65258(19) 0.18168(17) 0.0917(10) Uani 1 1 d . U . . .
F5 F 0.5810(3) 0.7430(2) 0.10749(14) 0.1031(12) Uani 1 1 d . U . . .
F1 F 0.5885(2) 0.71917(19) 0.23888(13) 0.0815(9) Uani 1 1 d . U . . .
F6 F 0.6972(2) 0.7444(2) 0.16652(16) 0.0904(10) Uani 1 1 d . U . . .
F3 F 0.4709(2) 0.71896(19) 0.18052(13) 0.0779(8) Uani 1 1 d . U . . .
P3 P 0.11797(12) 0.59005(7) 0.25455(5) 0.0675(4) Uani 1 1 d . U . . .
F24 F 0.1333(9) 0.5516(3) 0.2128(2) 0.238(3) Uani 1 1 d . U . . .
F23 F 0.0414(5) 0.6392(4) 0.2157(3) 0.191(2) Uani 1 1 d . U . . .
F21 F 0.1943(4) 0.5387(3) 0.2965(2) 0.156(2) Uani 1 1 d . U . . .
F22 F 0.0436(4) 0.5382(4) 0.2880(2) 0.168(2) Uani 1 1 d . U . . .
F20 F 0.1910(5) 0.6387(3) 0.2243(3) 0.180(2) Uani 1 1 d . U . . .
F19 F 0.1026(8) 0.6277(3) 0.2986(2) 0.228(3) Uani 1 1 d . U . . .
F34 F 0.4104(8) 0.3358(6) 0.5264(4) 0.120(3) Uani 0.506(5) 1 d . U P B 2
F35 F 0.4140(8) 0.2862(6) 0.6203(4) 0.110(3) Uani 0.506(5) 1 d . U P B 2
P7 P 0.5255(2) 0.35270(15) 0.57176(11) 0.0621(10) Uani 0.494(5) 1 d . U P B 1
F37 F 0.5738(6) 0.2819(3) 0.5603(3) 0.0798(18) Uani 0.494(5) 1 d . U P B 1
F39 F 0.4771(6) 0.4222(4) 0.5838(3) 0.0863(19) Uani 0.494(5) 1 d . U P B 1
F40 F 0.5987(6) 0.3932(4) 0.5262(4) 0.104(2) Uani 0.494(5) 1 d . U P B 1
F38 F 0.6098(6) 0.3411(5) 0.6156(4) 0.106(2) Uani 0.494(5) 1 d . U P B 1
P6 P 0.3947(3) 0.2605(2) 0.56773(13) 0.0851(12) Uani 0.506(5) 1 d . U P B 2
F33 F 0.2852(5) 0.2734(3) 0.5726(2) 0.0689(15) Uani 0.506(5) 1 d . U P B 2
F31 F 0.3831(7) 0.2382(5) 0.5144(3) 0.113(2) Uani 0.506(5) 1 d . U P B 2
F32 F 0.3874(6) 0.1890(4) 0.6067(3) 0.107(2) Uani 0.506(5) 1 d . U P B 2
F36 F 0.5113(7) 0.2404(7) 0.5610(4) 0.128(3) Uani 0.506(5) 1 d . U P B 2
O4 O 0.9438(8) 0.3091(6) 0.3017(5) 0.208(4) Uani 1 1 d . U . . .
O5 O 1.1217(13) 0.2114(18) 0.2858(11) 0.49(2) Uani 1 1 d D U . . .
H5A H 1.131670 0.168706 0.292105 0.742 Uiso 1 1 calc R . . . .
O2 O 0.7638(7) 0.5318(3) 0.3188(3) 0.157(3) Uani 1 1 d D U . . .
O1 O 0.8580(6) 0.5530(3) 0.4105(2) 0.135(2) Uani 1 1 d . U . . .
O3 O 0.8366(6) 0.4293(4) 0.2758(3) 0.146(2) Uani 1 1 d . U . . .
N14 N 0.0624(6) 0.4223(4) 0.0994(4) 0.134(3) Uani 1 1 d . U . . .
C73 C 1.1776(9) 0.5149(5) 0.4928(4) 0.133(3) Uani 1 1 d . U . . .
H73 H 1.245703 0.511948 0.500195 0.159 Uiso 1 1 calc R . . . .
C85 C 1.0798(16) 0.2278(15) 0.3351(10) 0.311(12) Uani 1 1 d D U . . .
H85A H 1.105597 0.190476 0.368034 0.373 Uiso 1 1 calc R . . . .
H85B H 1.104831 0.269844 0.336304 0.373 Uiso 1 1 calc R . . . .
C79 C 0.7547(11) 0.5907(5) 0.3349(6) 0.170(4) Uani 1 1 d . U . . .
H79A H 0.689778 0.618350 0.323754 0.204 Uiso 1 1 calc R . . . .
H79B H 0.807748 0.618258 0.316043 0.204 Uiso 1 1 calc R . . . .
C84 C 0.9771(15) 0.2379(12) 0.3414(13) 0.322(12) Uani 1 1 d . U . . .
H84A H 0.956610 0.235993 0.380771 0.386 Uiso 1 1 calc R . . . .
H84B H 0.947618 0.202453 0.331051 0.386 Uiso 1 1 calc R . . . .
C76 C 0.9818(8) 0.5162(3) 0.4752(3) 0.106(2) Uani 1 1 d . U . . .
C90 C 0.1127(12) 0.3970(6) 0.2023(6) 0.182(5) Uani 1 1 d . U . . .
H90A H 0.132494 0.438589 0.207058 0.273 Uiso 1 1 calc GR . . . .
H90B H 0.169042 0.360372 0.209706 0.273 Uiso 1 1 calc GR . . . .
H90C H 0.057406 0.382922 0.228725 0.273 Uiso 1 1 calc GR . . . .
C77 C 0.8863(9) 0.5190(4) 0.4649(4) 0.123(2) Uani 1 1 d . U . . .
C81 C 0.7786(10) 0.4937(8) 0.2487(4) 0.164(4) Uani 1 1 d . U . . .
H81A H 0.794565 0.505355 0.207772 0.196 Uiso 1 1 calc R . . . .
H81B H 0.707425 0.487768 0.254283 0.196 Uiso 1 1 calc R . . . .
C78 C 0.7630(11) 0.5716(6) 0.3995(6) 0.178(4) Uani 1 1 d . U . . .
H78A H 0.736530 0.611463 0.413222 0.214 Uiso 1 1 calc R . . . .
H78B H 0.724466 0.533594 0.418407 0.214 Uiso 1 1 calc R . . . .
C91 C 0.0826(9) 0.4101(7) 0.1468(6) 0.152(4) Uani 1 1 d . U . . .
C75 C 1.0504(11) 0.5548(4) 0.4293(4) 0.130(3) Uani 1 1 d . U . . .
H75 H 1.025289 0.579821 0.393420 0.157 Uiso 1 1 calc R . . . .
C74 C 1.1425(11) 0.5536(6) 0.4391(5) 0.146(3) Uani 1 1 d . U . . .
H74 H 1.185547 0.577992 0.411006 0.175 Uiso 1 1 calc R . . . .
C82 C 0.8238(11) 0.3781(9) 0.2570(6) 0.175(3) Uani 1 1 d . U . . .
H82A H 0.863056 0.382735 0.221265 0.210 Uiso 1 1 calc R . . . .
H82B H 0.753052 0.383798 0.247962 0.210 Uiso 1 1 calc R . . . .
C83 C 0.8489(13) 0.3092(9) 0.2921(8) 0.202(5) Uani 1 1 d . U . . .
H83A H 0.807850 0.299944 0.327444 0.243 Uiso 1 1 calc R . . . .
H83B H 0.841559 0.275245 0.272252 0.243 Uiso 1 1 calc R . . . .
C80 C 0.7923(9) 0.5454(7) 0.2666(4) 0.160(3) Uani 1 1 d D U . . .
H80A H 0.863375 0.551773 0.262314 0.192 Uiso 1 1 calc R . . . .
H80B H 0.753255 0.588097 0.244475 0.192 Uiso 1 1 calc R . . . .
N12 N 0.7033(3) 0.3430(3) -0.08547(16) 0.0658(9) Uani 1 1 d . U . . .
N11 N 1.1910(3) 0.3978(2) -0.07221(19) 0.0651(10) Uani 1 1 d . U . . .
N5 N 1.3756(3) 0.1694(2) 0.1807(2) 0.0667(10) Uani 1 1 d . U . . .
N10 N 0.8856(3) -0.2325(2) 0.28485(18) 0.0574(9) Uani 1 1 d . U . . .
N2 N 0.6043(3) 0.2031(2) 0.19781(16) 0.0521(9) Uani 1 1 d . U . . .
N9 N 1.3736(3) -0.1853(2) 0.3024(2) 0.0712(10) Uani 1 1 d . U . . .
N6 N 1.3452(3) 0.2721(2) 0.2066(2) 0.0646(10) Uani 1 1 d . U . . .
N3 N 0.6441(3) 0.0962(2) 0.26597(17) 0.0553(9) Uani 1 1 d . U . . .
N1 N 0.6405(3) 0.1009(2) 0.17018(17) 0.0586(10) Uani 1 1 d . U . . .
N7 N 1.1462(3) 0.37871(19) 0.43195(16) 0.0502(8) Uani 1 1 d . U . . .
N4 N 1.3742(3) 0.1665(2) 0.2764(2) 0.0670(10) Uani 1 1 d . U . . .
N8 N 0.6586(3) 0.3134(2) 0.43573(15) 0.0521(8) Uani 1 1 d . U . . .
C60 C 0.8156(4) 0.4181(3) -0.0848(2) 0.0642(11) Uani 1 1 d . U . . .
H60 H 0.827116 0.462057 -0.084214 0.077 Uiso 1 1 calc R . . . .
C34 C 0.5727(3) 0.2608(3) 0.38171(19) 0.0506(9) Uani 1 1 d . U . . .
C26 C 0.6039(4) 0.2098(3) 0.0989(2) 0.0561(11) Uani 1 1 d . U . . .
C4HA C 1.2564(4) 0.3809(3) 0.4241(2) 0.0638(11) Uani 1 1 d . U . . .
H4HA H 1.270373 0.428795 0.409728 0.077 Uiso 1 1 calc R . . . .
H4HB H 1.289364 0.359216 0.460343 0.077 Uiso 1 1 calc R . . . .
C52 C 0.9244(4) -0.2525(3) 0.3355(2) 0.0669(13) Uani 1 1 d . U . . .
H52 H 0.883174 -0.267920 0.367987 0.080 Uiso 1 1 calc R . . . .
C5 C 1.4136(4) 0.0253(3) 0.2108(3) 0.0768(14) Uani 1 1 d . U . . .
H5 H 1.403703 0.049252 0.172287 0.092 Uiso 1 1 calc R . . . .
C13 C 1.3458(4) 0.2786(3) 0.1085(3) 0.0650(11) Uani 1 1 d . U . . .
C3 C 1.4242(4) 0.0236(3) 0.3080(3) 0.0743(14) Uani 1 1 d . U . . .
H3 H 1.419367 0.046806 0.335946 0.089 Uiso 1 1 calc R . . . .
C33 C 0.7342(4) -0.1153(3) 0.3057(3) 0.0694(14) Uani 1 1 d . U . . .
H33 H 0.752774 -0.140555 0.342788 0.083 Uiso 1 1 calc R . . . .
C62 C 0.7213(4) 0.4051(3) -0.0846(2) 0.0651(11) Uani 1 1 d . U . . .
H62 H 0.667458 0.439868 -0.083865 0.078 Uiso 1 1 calc R . . . .
C0IA C 0.6009(4) 0.3258(4) -0.0747(2) 0.0756(13) Uani 1 1 d . U . . .
H0IA H 0.587306 0.298540 -0.099302 0.091 Uiso 1 1 calc R . . . .
H0IB H 0.552484 0.368000 -0.082363 0.091 Uiso 1 1 calc R . . . .
C39 C 0.5727(3) 0.2995(2) 0.32563(19) 0.0504(10) Uani 1 1 d . U . . .
H39 H 0.562026 0.348016 0.316508 0.061 Uiso 1 1 calc R . . . .
C10 C 1.3083(4) 0.3775(3) 0.3260(2) 0.0648(12) Uani 1 1 d . U . . .
H10 H 1.303683 0.425996 0.314717 0.078 Uiso 1 1 calc R . . . .
C8 C 1.3375(3) 0.2704(3) 0.3033(2) 0.0590(11) Uani 1 1 d . U . . .
C14 C 1.3370(4) 0.3504(3) 0.0943(3) 0.0680(12) Uani 1 1 d . U . . .
H14 H 1.339170 0.371943 0.122837 0.082 Uiso 1 1 calc R . . . .
C21 C 1.3562(4) 0.2380(3) 0.1683(2) 0.0613(10) Uani 1 1 d . U . . .
C61 C 0.7780(4) 0.2942(3) -0.0887(2) 0.0717(12) Uani 1 1 d . U . . .
H61 H 0.763775 0.251594 -0.091188 0.086 Uiso 1 1 calc R . . . .
C51 C 0.9444(4) -0.2122(3) 0.2389(2) 0.0651(12) Uani 1 1 d . U . . .
H51 H 0.916579 -0.199479 0.202893 0.078 Uiso 1 1 calc R . . . .
C35 C 0.5876(4) 0.1893(3) 0.3944(2) 0.0592(12) Uani 1 1 d . U . . .
H35 H 0.588273 0.162133 0.432572 0.071 Uiso 1 1 calc R . . . .
C17 C 1.3313(4) 0.2872(3) 0.0110(3) 0.0715(13) Uani 1 1 d . U . . .
H17 H 1.331062 0.265206 -0.017506 0.086 Uiso 1 1 calc R . . . .
C23 C 0.5926(4) 0.2846(3) -0.0134(2) 0.0629(11) Uani 1 1 d . U . . .
C7 C 1.3282(4) 0.2355(3) 0.3594(2) 0.0643(12) Uani 1 1 d . U . . .
H7 H 1.336691 0.186941 0.371223 0.077 Uiso 1 1 calc R . . . .
C70 C 0.8190(4) 0.2782(3) 0.47015(19) 0.0554(10) Uani 1 1 d . U . . .
H70 H 0.865887 0.243714 0.492188 0.066 Uiso 1 1 calc R . . . .
C1 C 1.4520(4) -0.0809(3) 0.2817(3) 0.0775(13) Uani 1 1 d . U . . .
C19 C 1.3539(4) 0.2340(3) 0.2601(2) 0.0614(11) Uani 1 1 d . U . . .
C16 C 1.3432(4) 0.2487(3) 0.0663(3) 0.0685(12) Uani 1 1 d . U . . .
H16 H 1.349874 0.200273 0.075414 0.082 Uiso 1 1 calc R . . . .
C32 C 0.7039(4) -0.0448(3) 0.2934(2) 0.0661(13) Uani 1 1 d . U . . .
H32 H 0.697442 -0.022825 0.322185 0.079 Uiso 1 1 calc R . . . .
C57 C 0.9980(4) 0.3797(3) -0.0818(2) 0.0594(10) Uani 1 1 d . U . . .
C3JA C 1.2962(4) 0.4017(3) -0.0610(3) 0.0712(12) Uani 1 1 d . U . . .
H3JA H 1.342092 0.384942 -0.088201 0.085 Uiso 1 1 calc R . . . .
H3JB H 1.304757 0.449836 -0.065517 0.085 Uiso 1 1 calc R . . . .
C11 C 1.2935(4) 0.3422(3) 0.3825(2) 0.0595(11) Uani 1 1 d . U . . .
C15 C 1.3252(4) 0.3895(3) 0.0395(3) 0.0717(13) Uani 1 1 d . U . . .
H15 H 1.320992 0.437829 0.030481 0.086 Uiso 1 1 calc R . . . .
C53 C 1.1722(4) 0.3601(3) -0.1041(2) 0.0682(12) Uani 1 1 d . U . . .
H53 H 1.225668 0.340070 -0.123319 0.082 Uiso 1 1 calc R . . . .
C27 C 0.6084(4) 0.1750(3) 0.0587(2) 0.0679(13) Uani 1 1 d . U . . .
H27 H 0.614507 0.126435 0.069467 0.082 Uiso 1 1 calc R . . . .
C18 C 1.3195(4) 0.3595(3) -0.0031(3) 0.0664(11) Uani 1 1 d . U . . .
C72 C 0.6821(4) 0.3753(3) 0.4085(2) 0.0580(10) Uani 1 1 d . U . . .
H72 H 0.633031 0.409155 0.387650 0.070 Uiso 1 1 calc R . . . .
C55 C 1.0214(4) 0.4174(3) -0.0488(3) 0.0726(14) Uani 1 1 d . U . . .
H55 H 0.969830 0.437756 -0.028635 0.087 Uiso 1 1 calc R . . . .
C6 C 1.4343(4) -0.0454(3) 0.2277(3) 0.0814(15) Uani 1 1 d . U . . .
H6 H 1.436196 -0.069469 0.200439 0.098 Uiso 1 1 calc R . . . .
C20 C 1.3846(4) 0.1365(3) 0.2352(3) 0.0630(11) Uani 1 1 d . U . . .
C45 C 1.2578(4) -0.2242(3) 0.2584(3) 0.0746(14) Uani 1 1 d . U . . .
H45 H 1.242589 -0.240492 0.228631 0.090 Uiso 1 1 calc R . . . .
C54 C 1.1156(4) 0.4262(3) -0.0445(3) 0.0802(16) Uani 1 1 d . U . . .
H54 H 1.129602 0.452841 -0.021542 0.096 Uiso 1 1 calc R . . . .
C31 C 0.6833(4) -0.0077(3) 0.2382(2) 0.0573(11) Uani 1 1 d . U . . .
C2 C 1.4472(4) -0.0454(3) 0.3226(3) 0.0771(14) Uani 1 1 d . U . . .
H2 H 1.460124 -0.070102 0.360679 0.093 Uiso 1 1 calc R . . . .
C48 C 1.0835(4) -0.2271(2) 0.2945(2) 0.0551(10) Uani 1 1 d . U . . .
C46 C 1.2141(4) -0.1960(3) 0.3438(2) 0.0698(13) Uani 1 1 d . U . . .
H46 H 1.166810 -0.192780 0.373339 0.084 Uiso 1 1 calc R . . . .
C44 C 1.3508(4) -0.2075(3) 0.2610(3) 0.0846(16) Uani 1 1 d . U . . .
H44 H 1.399617 -0.212014 0.232512 0.101 Uiso 1 1 calc R . . . .
C68 C 0.8479(3) 0.3427(2) 0.44044(18) 0.0496(8) Uani 1 1 d . U . . .
C43 C 1.3066(4) -0.1801(3) 0.3452(3) 0.0733(13) Uani 1 1 d . U . . .
H43 H 1.324626 -0.165644 0.375445 0.088 Uiso 1 1 calc R . . . .
C63 C 1.0865(4) 0.4138(3) 0.3905(2) 0.0543(10) Uani 1 1 d . U . . .
H63 H 1.112226 0.445929 0.358792 0.065 Uiso 1 1 calc R . . . .
C110 C 1.4708(4) -0.1580(3) 0.3006(3) 0.0841(16) Uani 1 1 d . U . . .
H11A H 1.499353 -0.174138 0.338317 0.101 Uiso 1 1 calc R . . . .
H11B H 1.518659 -0.174688 0.274069 0.101 Uiso 1 1 calc R . . . .
C41 C 0.6530(4) 0.0673(3) 0.2237(2) 0.0546(10) Uani 1 1 d . U . . .
C49 C 1.0403(4) -0.2093(3) 0.2422(2) 0.0619(11) Uani 1 1 d . U . . .
H49 H 1.079837 -0.195129 0.208771 0.074 Uiso 1 1 calc R . . . .
C36 C 0.6012(4) 0.1583(3) 0.3526(2) 0.0599(12) Uani 1 1 d . U . . .
H36 H 0.609620 0.109761 0.362007 0.072 Uiso 1 1 calc R . . . .
C9 C 1.3298(4) 0.3421(3) 0.2861(2) 0.0636(12) Uani 1 1 d . U . . .
H9 H 1.339147 0.366134 0.247566 0.076 Uiso 1 1 calc R . . . .
C24 C 0.5826(4) 0.3176(3) 0.0276(2) 0.0594(11) Uani 1 1 d . U . . .
H24 H 0.572243 0.366179 0.017387 0.071 Uiso 1 1 calc R . . . .
C28 C 0.7379(4) -0.1488(3) 0.2653(2) 0.0616(11) Uani 1 1 d . U . . .
C5DA C 0.5605(4) 0.2949(3) 0.4273(2) 0.0571(10) Uani 1 1 d . U . . .
H5DA H 0.511230 0.336631 0.416778 0.068 Uiso 1 1 calc R . . . .
H5DB H 0.536412 0.263664 0.462637 0.068 Uiso 1 1 calc R . . . .
C4 C 1.4072(4) 0.0614(3) 0.2511(3) 0.0673(12) Uani 1 1 d . U . . .
C47 C 1.1877(4) -0.2171(3) 0.2990(2) 0.0588(10) Uani 1 1 d . U . . .
C69 C 0.7759(4) 0.3912(3) 0.4099(2) 0.0572(10) Uani 1 1 d . U . . .
H69 H 0.791423 0.435519 0.389946 0.069 Uiso 1 1 calc R . . . .
C66 C 0.9883(4) 0.4047(2) 0.39237(19) 0.0525(10) Uani 1 1 d . U . . .
H66 H 0.946675 0.430398 0.362386 0.063 Uiso 1 1 calc R . . . .
C65 C 1.0142(4) 0.3236(3) 0.4822(2) 0.0553(10) Uani 1 1 d . U . . .
H65 H 0.989733 0.292420 0.514976 0.066 Uiso 1 1 calc R . . . .
C38 C 0.5880(3) 0.2689(2) 0.28294(19) 0.0495(10) Uani 1 1 d . U . . .
H38 H 0.588363 0.296181 0.244820 0.059 Uiso 1 1 calc R . . . .
C67 C 0.9503(3) 0.3571(2) 0.43907(18) 0.0483(8) Uani 1 1 d . U . . .
C25 C 0.5877(3) 0.2798(3) 0.0843(2) 0.0552(11) Uani 1 1 d . U . . .
H25 H 0.579813 0.302634 0.112658 0.066 Uiso 1 1 calc R . . . .
C37 C 0.6030(3) 0.1971(2) 0.29594(19) 0.0504(10) Uani 1 1 d . U . . .
C30 C 0.6853(4) -0.0410(3) 0.1978(2) 0.0635(12) Uani 1 1 d . U . . .
H30 H 0.667673 -0.015830 0.160505 0.076 Uiso 1 1 calc R . . . .
C42 C 0.6160(4) 0.1691(3) 0.1589(2) 0.0540(10) Uani 1 1 d . U . . .
C8GA C 0.7757(4) -0.2234(3) 0.2792(3) 0.0691(13) Uani 1 1 d . U . . .
H8GA H 0.743764 -0.248499 0.314830 0.083 Uiso 1 1 calc R . . . .
H8GB H 0.759776 -0.241927 0.249005 0.083 Uiso 1 1 calc R . . . .
C71 C 0.7267(4) 0.2652(3) 0.4676(2) 0.0590(10) Uani 1 1 d . U . . .
H71 H 0.708464 0.221861 0.488253 0.071 Uiso 1 1 calc R . . . .
C22 C 0.6038(4) 0.2132(3) 0.0020(2) 0.0715(13) Uani 1 1 d . U . . .
H22 H 0.608267 0.190450 -0.026278 0.086 Uiso 1 1 calc R . . . .
C64 C 1.1103(4) 0.3338(3) 0.4790(2) 0.0596(11) Uani 1 1 d . U . . .
H64 H 1.152632 0.310145 0.509222 0.072 Uiso 1 1 calc R . . . .
C29 C 0.7130(4) -0.1118(3) 0.2113(2) 0.0637(12) Uani 1 1 d . U . . .
H29 H 0.714699 -0.134463 0.183057 0.076 Uiso 1 1 calc R . . . .
C59 C 0.8755(4) 0.3047(3) -0.0886(2) 0.0707(12) Uani 1 1 d . U . . .
H59 H 0.928111 0.269493 -0.090386 0.085 Uiso 1 1 calc R . . . .
C58 C 0.8957(4) 0.3684(3) -0.08588(19) 0.0601(10) Uani 1 1 d . U . . .
C40 C 0.6182(3) 0.1640(2) 0.25095(19) 0.0496(10) Uani 1 1 d . U . . .
C12 C 1.3062(4) 0.2717(3) 0.3988(2) 0.0637(12) Uani 1 1 d . U . . .
H12 H 1.299824 0.247421 0.437545 0.076 Uiso 1 1 calc R . . . .
C50 C 1.0210(4) -0.2510(3) 0.3411(2) 0.0660(13) Uani 1 1 d . U . . .
H50 H 1.047447 -0.266600 0.377527 0.079 Uiso 1 1 calc R . . . .
C56 C 1.0765(4) 0.3493(3) -0.1099(2) 0.0696(13) Uani 1 1 d . U . . .
H56 H 1.063979 0.321905 -0.132557 0.083 Uiso 1 1 calc R . . . .
N15 N 0.4649(4) 0.4684(3) 0.3670(3) 0.0988(18) Uani 1 1 d . U . . .
C87 C 0.4393(6) 0.5758(4) 0.2823(3) 0.102(2) Uani 1 1 d . U . . .
H87A H 0.475272 0.566409 0.249236 0.154 Uiso 1 1 calc GR . . . .
H87B H 0.464758 0.613578 0.290556 0.154 Uiso 1 1 calc GR . . . .
H87C H 0.368381 0.588371 0.274808 0.154 Uiso 1 1 calc GR . . . .
C86 C 0.4530(5) 0.5163(3) 0.3293(3) 0.0766(15) Uani 1 1 d . U . . .
N13 N 0.8014(5) 0.4341(4) 0.0393(3) 0.108(2) Uani 1 1 d . U . . .
C88 C 0.8028(5) 0.3871(4) 0.0770(3) 0.0919(19) Uani 1 1 d . U . . .
C89 C 0.8046(7) 0.3267(6) 0.1255(4) 0.132(3) Uani 1 1 d . U . . .
H89A H 0.830054 0.285873 0.113714 0.199 Uiso 1 1 calc GR . . . .
H89B H 0.737112 0.322813 0.141756 0.199 Uiso 1 1 calc GR . . . .
H89C H 0.847681 0.330736 0.153662 0.199 Uiso 1 1 calc GR . . . .
N0AA N 0.7257(7) 0.1094(4) 0.5496(3) 0.143(3) Uani 1 1 d . U . . .
C92 C 0.7602(8) 0.0619(6) 0.5450(6) 0.154(4) Uani 1 1 d . U . . .
C93 C 0.8079(14) -0.0105(8) 0.5552(12) 0.296(12) Uani 1 1 d . U . . .
H93A H 0.767798 -0.040807 0.583164 0.444 Uiso 1 1 calc GR . . . .
H93B H 0.874606 -0.015331 0.569207 0.444 Uiso 1 1 calc GR . . . .
H93C H 0.812606 -0.022846 0.519970 0.444 Uiso 1 1 calc GR . . . .
F34A F 0.4470(8) 0.3612(4) 0.5264(3) 0.087(2) Uani 0.494(5) 1 d . U P B 1
F35A F 0.4582(7) 0.3104(4) 0.6209(3) 0.085(2) Uani 0.494(5) 1 d . U P B 1
F11A F 0.1411(11) 0.8629(7) 0.1060(9) 0.188(7) Uani 0.319(12) 1 d D U P A 2
F7A F 0.2920(11) 0.9656(7) 0.0945(9) 0.175(7) Uani 0.319(12) 1 d D U P A 2
F12A F 0.1326(10) 0.9770(6) 0.0819(6) 0.132(5) Uani 0.319(12) 1 d D U P A 2
F10A F 0.1952(14) 0.9114(8) 0.1628(5) 0.165(7) Uani 0.319(12) 1 d D U P A 2
F8A F 0.2365(14) 0.9178(9) 0.0368(5) 0.196(8) Uani 0.319(12) 1 d D U P A 2
F9A F 0.2996(10) 0.8522(6) 0.1158(5) 0.110(5) Uani 0.319(12) 1 d D U P A 2
P2A P 0.2158(4) 0.9150(2) 0.1000(2) 0.080(3) Uani 0.319(12) 1 d D U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P4 F29 1.553(4) . ?
P4 F28 1.587(3) . ?
P4 F27 1.552(4) . ?
P4 F26 1.571(4) . ?
P4 F30 1.580(4) . ?
P4 F25 1.557(4) . ?
P2 F11 1.544(13) . ?
P2 F7 1.541(13) . ?
P2 F12 1.546(13) . ?
P2 F10 1.542(13) . ?
P2 F8 1.553(13) . ?
P2 F9 1.549(13) . ?
P5 F15 1.530(5) . ?
P5 F18 1.599(5) . ?
P5 F17 1.557(4) . ?
P5 F14 1.625(6) . ?
P5 F16 1.551(6) . ?
P5 F13 1.561(7) . ?
P1 F2 1.592(4) . ?
P1 F4 1.592(4) . ?
P1 F5 1.588(4) . ?
P1 F1 1.583(3) . ?
P1 F6 1.588(4) . ?
P1 F3 1.594(3) . ?
P3 F24 1.471(5) . ?
P3 F23 1.521(5) . ?
P3 F21 1.574(4) . ?
P3 F22 1.592(5) . ?
P3 F20 1.518(6) . ?
P3 F19 1.508(5) . ?
F34 P6 1.625(12) . ?
F35 P6 1.606(10) . ?
P7 F37 1.607(7) . ?
P7 F39 1.588(7) . ?
P7 F40 1.579(8) . ?
P7 F38 1.590(8) . ?
P7 F34A 1.571(9) . ?
P7 F35A 1.592(9) . ?
P6 F33 1.477(7) . ?
P6 F31 1.557(9) . ?
P6 F32 1.519(9) . ?
P6 F36 1.590(9) . ?
O4 C84 1.53(2) . ?
O4 C83 1.334(17) . ?
O5 C85 1.424(17) . ?
O2 C79 1.377(13) . ?
O2 C80 1.288(11) . ?
O1 C77 1.384(10) . ?
O1 C78 1.320(13) . ?
O3 C81 1.442(15) . ?
O3 C82 1.316(14) . ?
N14 C91 1.178(15) . ?
C73 C77 1.402(14) 2_766 ?
C73 C74 1.417(15) . ?
C85 C84 1.39(2) . ?
C79 C78 1.549(17) . ?
C76 C76 1.315(14) 2_766 ?
C76 C77 1.337(13) . ?
C76 C75 1.527(14) . ?
C90 C91 1.411(17) . ?
C81 C80 1.318(17) . ?
C75 C74 1.294(14) . ?
C82 C83 1.44(2) . ?
N12 C62 1.347(8) . ?
N12 C0IA 1.477(7) . ?
N12 C61 1.337(7) . ?
N11 C3JA 1.502(7) . ?
N11 C53 1.328(7) . ?
N11 C54 1.351(7) . ?
N5 C21 1.346(7) . ?
N5 C20 1.333(7) . ?
N10 C52 1.331(7) . ?
N10 C51 1.342(7) . ?
N10 C8GA 1.495(7) . ?
N2 C42 1.343(6) . ?
N2 C40 1.342(6) . ?
N9 C44 1.321(8) . ?
N9 C43 1.366(8) . ?
N9 C110 1.509(8) . ?
N6 C21 1.331(7) . ?
N6 C19 1.335(7) . ?
N3 C41 1.347(6) . ?
N3 C40 1.337(6) . ?
N1 C41 1.319(6) . ?
N1 C42 1.346(6) . ?
N7 C4HA 1.505(6) . ?
N7 C63 1.329(6) . ?
N7 C64 1.370(6) . ?
N4 C19 1.324(7) . ?
N4 C20 1.335(7) . ?
N8 C72 1.331(7) . ?
N8 C5DA 1.491(6) . ?
N8 C71 1.361(6) . ?
C60 C62 1.352(8) . ?
C60 C58 1.384(7) . ?
C34 C39 1.389(6) . ?
C34 C35 1.401(7) . ?
C34 C5DA 1.493(6) . ?
C26 C27 1.389(7) . ?
C26 C25 1.370(7) . ?
C26 C42 1.490(7) . ?
C4HA C11 1.503(7) . ?
C52 C50 1.341(7) . ?
C5 C6 1.384(8) . ?
C5 C4 1.408(8) . ?
C13 C14 1.406(8) . ?
C13 C21 1.483(8) . ?
C13 C16 1.374(8) . ?
C3 C2 1.355(8) . ?
C3 C4 1.419(9) . ?
C33 C32 1.399(7) . ?
C33 C28 1.375(8) . ?
C0IA C23 1.518(7) . ?
C39 C38 1.379(6) . ?
C10 C11 1.394(8) . ?
C10 C9 1.390(7) . ?
C8 C7 1.375(8) . ?
C8 C19 1.474(7) . ?
C8 C9 1.402(7) . ?
C14 C15 1.372(8) . ?
C61 C59 1.378(8) . ?
C51 C49 1.327(7) . ?
C35 C36 1.364(7) . ?
C17 C16 1.379(8) . ?
C17 C18 1.416(8) . ?
C23 C24 1.375(7) . ?
C23 C22 1.395(8) . ?
C7 C12 1.390(7) . ?
C70 C68 1.416(7) . ?
C70 C71 1.335(7) . ?
C1 C6 1.349(9) . ?
C1 C2 1.417(9) . ?
C1 C110 1.507(8) . ?
C32 C31 1.387(7) . ?
C57 C55 1.372(8) . ?
C57 C58 1.464(8) . ?
C57 C56 1.403(7) . ?
C3JA C18 1.478(8) . ?
C11 C12 1.379(7) . ?
C15 C18 1.391(8) . ?
C53 C56 1.382(8) . ?
C27 C22 1.402(8) . ?
C72 C69 1.374(7) . ?
C55 C54 1.341(8) . ?
C20 C4 1.473(8) . ?
C45 C44 1.375(8) . ?
C45 C47 1.359(7) . ?
C31 C41 1.481(7) . ?
C31 C30 1.377(7) . ?
C48 C49 1.398(7) . ?
C48 C47 1.484(7) . ?
C48 C50 1.395(7) . ?
C46 C43 1.357(8) . ?
C46 C47 1.403(8) . ?
C68 C69 1.383(6) . ?
C68 C67 1.467(7) . ?
C63 C66 1.374(7) . ?
C36 C37 1.402(6) . ?
C24 C25 1.398(7) . ?
C28 C8GA 1.495(7) . ?
C28 C29 1.377(8) . ?
C66 C67 1.403(7) . ?
C65 C67 1.384(6) . ?
C65 C64 1.351(7) . ?
C38 C37 1.406(6) . ?
C37 C40 1.464(6) . ?
C30 C29 1.398(7) . ?
C59 C58 1.407(8) . ?
N15 C86 1.146(8) . ?
C87 C86 1.423(10) . ?
N13 C88 1.132(9) . ?
C88 C89 1.455(12) . ?
N0AA C92 1.056(11) . ?
C92 C93 1.494(17) . ?
F11A P2A 1.558(10) . ?
F7A P2A 1.553(10) . ?
F12A P2A 1.558(9) . ?
F10A P2A 1.551(10) . ?
F8A P2A 1.564(10) . ?
F9A P2A 1.570(9) . ?

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
F29 P4 F28 89.2(2) . . ?
F29 P4 F26 91.2(3) . . ?
F29 P4 F30 89.8(2) . . ?
F29 P4 F25 89.3(4) . . ?
F27 P4 F29 179.3(3) . . ?
F27 P4 F28 91.5(2) . . ?
F27 P4 F26 88.9(3) . . ?
F27 P4 F30 89.5(2) . . ?
F27 P4 F25 90.6(3) . . ?
F26 P4 F28 88.4(2) . . ?
F26 P4 F30 93.8(2) . . ?
F30 P4 F28 177.6(2) . . ?
F25 P4 F28 90.6(2) . . ?
F25 P4 F26 178.8(3) . . ?
F25 P4 F30 87.2(2) . . ?
F11 P2 F12 89.6(7) . . ?
F11 P2 F8 89.8(7) . . ?
F11 P2 F9 89.2(7) . . ?
F7 P2 F11 179.5(9) . . ?
F7 P2 F12 90.0(7) . . ?
F7 P2 F10 90.1(7) . . ?
F7 P2 F8 89.9(7) . . ?
F7 P2 F9 91.2(7) . . ?
F12 P2 F8 89.2(7) . . ?
F12 P2 F9 178.5(8) . . ?
F10 P2 F11 90.2(7) . . ?
F10 P2 F12 90.4(7) . . ?
F10 P2 F8 179.6(9) . . ?
F10 P2 F9 90.5(7) . . ?
F9 P2 F8 89.9(7) . . ?
F15 P5 F18 90.5(3) . . ?
F15 P5 F17 175.0(4) . . ?
F15 P5 F14 87.2(4) . . ?
F15 P5 F16 89.8(4) . . ?
F15 P5 F13 94.8(4) . . ?
F18 P5 F14 89.8(3) . . ?
F17 P5 F18 87.6(3) . . ?
F17 P5 F14 88.1(3) . . ?
F17 P5 F13 89.7(3) . . ?
F16 P5 F18 178.3(4) . . ?
F16 P5 F17 92.3(3) . . ?
F16 P5 F14 91.9(4) . . ?
F16 P5 F13 91.1(5) . . ?
F13 P5 F18 87.3(4) . . ?
F13 P5 F14 176.4(4) . . ?
F2 P1 F3 89.4(2) . . ?
F4 P1 F2 178.4(2) . . ?
F4 P1 F3 90.6(2) . . ?
F5 P1 F2 92.4(2) . . ?
F5 P1 F4 89.2(2) . . ?
F5 P1 F3 90.07(19) . . ?
F1 P1 F2 88.9(2) . . ?
F1 P1 F4 89.5(2) . . ?
F1 P1 F5 178.7(2) . . ?
F1 P1 F6 89.4(2) . . ?
F1 P1 F3 90.12(18) . . ?
F6 P1 F2 90.8(2) . . ?
F6 P1 F4 89.2(2) . . ?
F6 P1 F5 90.4(2) . . ?
F6 P1 F3 179.5(3) . . ?
F24 P3 F23 86.8(5) . . ?
F24 P3 F21 94.3(5) . . ?
F24 P3 F22 87.8(5) . . ?
F24 P3 F20 93.1(5) . . ?
F24 P3 F19 178.5(3) . . ?
F23 P3 F21 178.0(3) . . ?
F23 P3 F22 96.0(4) . . ?
F21 P3 F22 82.3(3) . . ?
F20 P3 F23 85.7(4) . . ?
F20 P3 F21 96.0(3) . . ?
F20 P3 F22 178.1(3) . . ?
F19 P3 F23 94.4(5) . . ?
F19 P3 F21 84.5(4) . . ?
F19 P3 F22 91.2(5) . . ?
F19 P3 F20 87.9(5) . . ?
F39 P7 F37 179.3(5) . . ?
F39 P7 F38 92.0(4) . . ?
F39 P7 F35A 90.8(4) . . ?
F40 P7 F37 90.9(4) . . ?
F40 P7 F39 89.8(4) . . ?
F40 P7 F38 86.6(6) . . ?
F40 P7 F35A 175.8(5) . . ?
F38 P7 F37 87.8(4) . . ?
F38 P7 F35A 89.3(6) . . ?
F34A P7 F37 88.7(5) . . ?
F34A P7 F39 91.5(4) . . ?
F34A P7 F40 91.8(5) . . ?
F34A P7 F38 176.2(5) . . ?
F34A P7 F35A 92.3(5) . . ?
F35A P7 F37 88.5(4) . . ?
F35 P6 F34 88.7(7) . . ?
F33 P6 F34 96.5(5) . . ?
F33 P6 F35 95.6(5) . . ?
F33 P6 F31 87.9(4) . . ?
F33 P6 F32 87.2(4) . . ?
F33 P6 F36 174.7(6) . . ?
F31 P6 F34 88.1(6) . . ?
F31 P6 F35 175.5(6) . . ?
F31 P6 F36 88.1(6) . . ?
F32 P6 F34 176.2(6) . . ?
F32 P6 F35 90.4(6) . . ?
F32 P6 F31 92.5(6) . . ?
F32 P6 F36 89.5(6) . . ?
F36 P6 F34 86.8(6) . . ?
F36 P6 F35 88.6(6) . . ?
C83 O4 C84 105.4(15) . . ?
C80 O2 C79 108.9(10) . . ?
C78 O1 C77 120.1(10) . . ?
C82 O3 C81 114.8(10) . . ?
C77 C73 C74 121.2(12) 2_766 . ?
C84 C85 O5 118(2) . . ?
O2 C79 C78 109.4(8) . . ?
C85 C84 O4 105.6(18) . . ?
C76 C76 C77 122.0(13) 2_766 . ?
C76 C76 C75 118.4(14) 2_766 . ?
C77 C76 C75 119.6(9) . . ?
O1 C77 C73 123.7(11) . 2_766 ?
C76 C77 O1 116.3(10) . . ?
C76 C77 C73 119.9(9) . 2_766 ?
C80 C81 O3 115.1(9) . . ?
O1 C78 C79 107.2(12) . . ?
N14 C91 C90 176.4(14) . . ?
C74 C75 C76 120.2(11) . . ?
C75 C74 C73 118.3(12) . . ?
O3 C82 C83 119.1(14) . . ?
O4 C83 C82 101.1(14) . . ?
O2 C80 C81 107.7(11) . . ?
C62 N12 C0IA 119.4(5) . . ?
C61 N12 C62 120.7(5) . . ?
C61 N12 C0IA 119.4(6) . . ?
C53 N11 C3JA 120.3(4) . . ?
C53 N11 C54 119.9(5) . . ?
C54 N11 C3JA 119.4(5) . . ?
C20 N5 C21 115.0(5) . . ?
C52 N10 C51 119.6(5) . . ?
C52 N10 C8GA 120.4(5) . . ?
C51 N10 C8GA 119.5(4) . . ?
C40 N2 C42 115.2(4) . . ?
C44 N9 C43 121.3(5) . . ?
C44 N9 C110 120.6(5) . . ?
C43 N9 C110 117.8(5) . . ?
C21 N6 C19 116.0(5) . . ?
C40 N3 C41 115.5(4) . . ?
C41 N1 C42 115.4(4) . . ?
C63 N7 C4HA 119.9(4) . . ?
C63 N7 C64 120.5(4) . . ?
C64 N7 C4HA 119.1(4) . . ?
C19 N4 C20 115.6(5) . . ?
C72 N8 C5DA 119.8(4) . . ?
C72 N8 C71 120.2(5) . . ?
C71 N8 C5DA 119.8(4) . . ?
C62 C60 C58 121.2(6) . . ?
C39 C34 C35 118.6(4) . . ?
C39 C34 C5DA 120.4(4) . . ?
C35 C34 C5DA 120.9(4) . . ?
C27 C26 C42 118.4(5) . . ?
C25 C26 C27 121.3(5) . . ?
C25 C26 C42 120.3(4) . . ?
C11 C4HA N7 106.7(4) . . ?
N10 C52 C50 120.7(5) . . ?
C6 C5 C4 119.6(7) . . ?
C14 C13 C21 119.1(5) . . ?
C16 C13 C14 118.4(6) . . ?
C16 C13 C21 122.4(5) . . ?
C2 C3 C4 120.4(6) . . ?
C28 C33 C32 121.5(5) . . ?
N12 C62 C60 120.4(5) . . ?
N12 C0IA C23 107.0(4) . . ?
C38 C39 C34 121.2(4) . . ?
C9 C10 C11 120.3(5) . . ?
C7 C8 C19 121.2(5) . . ?
C7 C8 C9 120.2(5) . . ?
C9 C8 C19 118.6(5) . . ?
C15 C14 C13 120.6(5) . . ?
N5 C21 C13 118.5(5) . . ?
N6 C21 N5 124.0(5) . . ?
N6 C21 C13 117.5(5) . . ?
N12 C61 C59 121.1(6) . . ?
C49 C51 N10 122.1(5) . . ?
C36 C35 C34 120.8(4) . . ?
C16 C17 C18 119.7(6) . . ?
C24 C23 C0IA 119.6(6) . . ?
C24 C23 C22 119.7(5) . . ?
C22 C23 C0IA 120.5(5) . . ?
C8 C7 C12 119.7(5) . . ?
C71 C70 C68 120.8(4) . . ?
C6 C1 C2 119.3(6) . . ?
C6 C1 C110 122.0(6) . . ?
C2 C1 C110 118.6(7) . . ?
N6 C19 C8 117.0(5) . . ?
N4 C19 N6 124.4(5) . . ?
N4 C19 C8 118.7(5) . . ?
C13 C16 C17 121.8(6) . . ?
C31 C32 C33 118.7(5) . . ?
C55 C57 C58 121.8(4) . . ?
C55 C57 C56 117.6(5) . . ?
C56 C57 C58 120.5(5) . . ?
C18 C3JA N11 109.4(5) . . ?
C10 C11 C4HA 120.1(5) . . ?
C12 C11 C4HA 120.4(5) . . ?
C12 C11 C10 119.3(5) . . ?
C14 C15 C18 121.1(6) . . ?
N11 C53 C56 121.3(5) . . ?
C26 C27 C22 118.3(5) . . ?
C17 C18 C3JA 120.6(5) . . ?
C15 C18 C17 118.3(6) . . ?
C15 C18 C3JA 121.1(5) . . ?
N8 C72 C69 121.2(4) . . ?
C54 C55 C57 121.2(5) . . ?
C1 C6 C5 121.8(6) . . ?
N5 C20 N4 125.0(5) . . ?
N5 C20 C4 117.3(5) . . ?
N4 C20 C4 117.8(5) . . ?
C47 C45 C44 119.3(6) . . ?
C55 C54 N11 121.1(6) . . ?
C32 C31 C41 120.0(5) . . ?
C30 C31 C32 119.9(5) . . ?
C30 C31 C41 120.0(5) . . ?
C3 C2 C1 120.5(7) . . ?
C49 C48 C47 120.9(5) . . ?
C50 C48 C49 115.6(5) . . ?
C50 C48 C47 123.4(5) . . ?
C43 C46 C47 120.4(5) . . ?
N9 C44 C45 121.2(6) . . ?
C70 C68 C67 122.3(4) . . ?
C69 C68 C70 116.9(5) . . ?
C69 C68 C67 120.8(5) . . ?
C46 C43 N9 118.9(6) . . ?
N7 C63 C66 121.5(5) . . ?
C1 C110 N9 108.7(4) . . ?
N3 C41 C31 117.3(4) . . ?
N1 C41 N3 125.0(4) . . ?
N1 C41 C31 117.7(4) . . ?
C51 C49 C48 120.5(5) . . ?
C35 C36 C37 120.8(5) . . ?
C10 C9 C8 119.3(5) . . ?
C23 C24 C25 120.1(5) . . ?
C33 C28 C8GA 120.1(5) . . ?
C33 C28 C29 119.1(5) . . ?
C29 C28 C8GA 120.6(5) . . ?
N8 C5DA C34 108.6(4) . . ?
C5 C4 C3 118.3(5) . . ?
C5 C4 C20 121.6(6) . . ?
C3 C4 C20 120.1(5) . . ?
C45 C47 C48 121.1(5) . . ?
C45 C47 C46 118.8(5) . . ?
C46 C47 C48 120.0(5) . . ?
C72 C69 C68 120.1(5) . . ?
C63 C66 C67 119.3(4) . . ?
C64 C65 C67 122.0(5) . . ?
C39 C38 C37 119.9(4) . . ?
C66 C67 C68 120.5(4) . . ?
C65 C67 C68 122.3(4) . . ?
C65 C67 C66 117.2(5) . . ?
C26 C25 C24 119.8(5) . . ?
C36 C37 C38 118.6(4) . . ?
C36 C37 C40 121.0(4) . . ?
C38 C37 C40 120.3(4) . . ?
C31 C30 C29 120.4(5) . . ?
N2 C42 N1 124.6(4) . . ?
N2 C42 C26 117.8(4) . . ?
N1 C42 C26 117.5(4) . . ?
N10 C8GA C28 108.5(4) . . ?
C70 C71 N8 120.7(5) . . ?
C23 C22 C27 120.5(5) . . ?
C65 C64 N7 119.4(4) . . ?
C28 C29 C30 120.1(5) . . ?
C61 C59 C58 118.9(5) . . ?
C60 C58 C57 122.1(5) . . ?
C60 C58 C59 117.5(5) . . ?
C59 C58 C57 120.3(5) . . ?
N2 C40 C37 118.4(4) . . ?
N3 C40 N2 124.3(4) . . ?
N3 C40 C37 117.3(4) . . ?
C11 C12 C7 120.9(5) . . ?
C52 C50 C48 121.5(5) . . ?
C53 C56 C57 118.8(5) . . ?
N15 C86 C87 179.4(8) . . ?
N13 C88 C89 180.0(11) . . ?
N0AA C92 C93 164.7(18) . . ?
F11A P2A F12A 91.9(6) . . ?
F11A P2A F8A 90.1(7) . . ?
F11A P2A F9A 87.6(6) . . ?
F7A P2A F11A 178.7(7) . . ?
F7A P2A F12A 89.4(6) . . ?
F7A P2A F8A 90.1(7) . . ?
F7A P2A F9A 91.2(6) . . ?
F12A P2A F8A 89.3(6) . . ?
F12A P2A F9A 177.8(7) . . ?
F10A P2A F11A 89.4(7) . . ?
F10A P2A F7A 90.4(6) . . ?
F10A P2A F12A 91.1(6) . . ?
F10A P2A F8A 179.4(7) . . ?
F10A P2A F9A 91.1(6) . . ?
F8A P2A F9A 88.6(6) . . ?

_platon_squeeze_details          ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.012 0.000 0.006 1468 360 ' '

_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
_vrf_PLAT260_mjl18182_0m_sq      
;
PROBLEM: Large Average Ueq of Residue Including P2 0.382 Check
RESPONSE: This is owing to the disorder in the PF6 anion that could
not be adequately modeled.
;
