# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
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data_mxf611
_database_code_depnum_ccdc_archive 'CCDC 2033572'
loop_
_audit_author_name
_audit_author_address
mm
;NingXia University
China
;
_audit_update_record             
;
2020-09-23 deposited with the CCDC.	2021-06-28 downloaded from the CCDC.
;
_audit_creation_date             2020-09-23
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C44 H26 F9 N4 O6 Y'
_chemical_formula_sum            'C44 H26 F9 N4 O6 Y'
_chemical_formula_weight         966.60
_chemical_absolute_configuration unk
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Y Y -2.7962 3.5667 '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           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z+1/2'

_cell_length_a                   21.53(2)
_cell_length_b                   10.926(10)
_cell_length_c                   18.350(16)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4317(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5187
_cell_measurement_temperature    296.0
_cell_measurement_theta_max      19.84
_cell_measurement_theta_min      2.19
_shelx_estimated_absorpt_T_max   0.869
_shelx_estimated_absorpt_T_min   0.846
_exptl_absorpt_coefficient_mu    1.442
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.487
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1944
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0990
_diffrn_reflns_av_unetI/netI     0.1601
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            22036
_diffrn_reflns_point_group_measured_fraction_full 0.961
_diffrn_reflns_point_group_measured_fraction_max 0.932
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.596
_diffrn_reflns_theta_min         1.891
_diffrn_ambient_temperature      296.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.848
_reflns_Friedel_fraction_full    0.922
_reflns_Friedel_fraction_max     0.884
_reflns_number_gt                3964
_reflns_number_total             9327
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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         0.444
_refine_diff_density_min         -0.504
_refine_diff_density_rms         0.058
_refine_ls_abs_structure_details 
;
 Flack x determined using 1264 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.025(9)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.979
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     660
_refine_ls_number_reflns         9327
_refine_ls_number_restraints     475
_refine_ls_R_factor_all          0.1948
_refine_ls_R_factor_gt           0.0717
_refine_ls_restrained_S_all      0.985
_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)+(0.0701P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1495
_refine_ls_wR_factor_ref         0.1953
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 C22-C21
 1.45 with sigma of 0.01
 C23-C22
 1.38 with sigma of 0.01
 Y1-N2 \\sim Y1-N2A
 with sigma of 0.02
 Y1-N1 \\sim Y1-N1A
 with sigma of 0.02
 C36A-C35A \\sim C36-C35
 with sigma of 0.02
 C41A-C34A \\sim C41-C34
 with sigma of 0.02
 C42A-C37A \\sim C42-C37
 with sigma of 0.02
 F3A-C1 \\sim F2-C1 \\sim F2A-C1 \\sim F1-C1 \\sim F1A-C1 \\sim F3-C1
 with sigma of 0.02
 F1-F2 \\sim F1-F3 \\sim F2-F3
 with sigma of 0.02
 F1A-F2A \\sim F1A-F3A \\sim F2A-F3A
 with sigma of 0.02
 F8-C21 \\sim F9-C21 \\sim F7-C21
 with sigma of 0.02
 F7-F9 \\sim F7-F8 \\sim F9-F8
 with sigma of 0.02
3. Rigid bond restraints
 C17, C18, C14, C15
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
4. Uiso/Uaniso restraints and constraints
F4 \\sim F5 \\sim F6 \\sim C11 \\sim C21 \\sim F9 \\sim F8 \\sim F7: within 2A
with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C36) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
5. Rigid body (RIGU) restrains
 Y1, N1, N2, N3, N4, C31, C33, C34, C35, C36, C37, C38, C39, C40, C41, C42,
 C43, C44, C32
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 Y1, N1A, N2A, N3A, N4A, C31A, C32A, C33A, C34A, C35A, C36A, C37A, C38A, C39A,
 C40A, C41A, C42A, C43A, C44A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C1, F2A, F3A, F1A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C1, F1, F2, F3
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C21, F9, F8, F7
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
6. Others
 Sof(N1A)=Sof(C31A)=Sof(H31A)=Sof(C32A)=Sof(H32A)=Sof(C33A)=Sof(H33A)=
 Sof(C34A)=Sof(C35A)=Sof(N2A)=Sof(C36A)=Sof(C37A)=Sof(C38A)=Sof(H38A)=Sof(C39A)=
 Sof(H39A)=Sof(C40A)=Sof(H40A)=Sof(C41A)=Sof(C42A)=Sof(N4A)=Sof(C44A)=Sof(H44A)=
 Sof(C43A)=Sof(H43A)=Sof(N3A)=1-FVAR(1)
 Sof(N1)=Sof(C31)=Sof(H31)=Sof(C32)=Sof(H32)=Sof(C33)=Sof(H33)=Sof(C34)=
 Sof(C35)=Sof(N2)=Sof(C36)=Sof(C37)=Sof(C38)=Sof(H38)=Sof(C39)=Sof(H39)=
 Sof(C40)=Sof(H40)=Sof(C41)=Sof(C42)=Sof(N4)=Sof(C44)=Sof(H44)=Sof(C43)=
 Sof(H43)=Sof(N3)=FVAR(1)
 Sof(F2A)=Sof(F1A)=Sof(F3A)=1-FVAR(2)
 Sof(F1)=Sof(F2)=Sof(F3)=FVAR(2)
7.a Aromatic/amide H refined with riding coordinates:
 C31(H31), C32(H32), C33(H33), C38(H38), C39(H39), C40(H40), C3(H3), C6(H6),
 C7(H7), C8(H8), C9(H9), C10(H10), C13(H13), C16(H16), C17(H17), C18(H18),
 C19(H19), C20(H20), C23(H23), C26(H26), C27(H27), C28(H28), C29(H29), C30(H30),
  C44(H44), C43(H43), C31A(H31A), C32A(H32A), C33A(H33A), C38A(H38A),
 C39A(H39A), C40A(H40A), C44A(H44A), C43A(H43A)
7.b Fitted hexagon refined as free rotating group:
 N1(C31,C32,C33,C34,C35), N2(C36,C37,C38,C39,C40), C5(C6,C7,C8,C9,C10),
 C15(C16,C17,C18,C19,C20), C25(C26,C27,C28,C29,C30), C41(C42,N4,C44,C43,N3),
 N1A(C31A,C32A,C33A,C34A,C35A), N2A(C36A,C37A,C38A,C39A,C40A), C41A(C42A,N4A,
 C44A,C43A,N3A)
;
_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
Y1 Y 0.37861(5) 0.26841(8) 0.52687(12) 0.0646(3) Uani 1 1 d D U . . .
F1 F 0.5113(7) 0.6125(11) 0.5946(7) 0.139(6) Uani 0.78(2) 1 d D U P A 1
F2 F 0.5265(9) 0.5765(13) 0.7061(10) 0.163(7) Uani 0.78(2) 1 d D U P A 1
F3 F 0.4376(6) 0.6351(11) 0.6671(11) 0.150(7) Uani 0.78(2) 1 d D U P A 1
F4 F 0.1500(7) 0.0554(12) 0.6108(7) 0.200(5) Uani 1 1 d . U . . .
F5 F 0.2095(7) -0.0216(11) 0.5425(8) 0.230(5) Uani 1 1 d . U . . .
F6 F 0.2290(6) -0.0127(10) 0.6548(7) 0.185(5) Uani 1 1 d . U . . .
O1 O 0.4242(4) 0.4275(6) 0.5889(4) 0.069(2) Uani 1 1 d . . . . .
O2 O 0.4290(4) 0.1897(6) 0.6269(4) 0.078(2) Uani 1 1 d . . . . .
O3 O 0.3021(5) 0.1486(7) 0.5806(4) 0.094(3) Uani 1 1 d . . . . .
O4 O 0.2941(4) 0.3906(7) 0.5501(4) 0.080(2) Uani 1 1 d . . . . .
O5 O 0.3819(3) 0.4190(7) 0.4375(4) 0.075(2) Uani 1 1 d . . . . .
O6 O 0.3222(3) 0.1965(7) 0.4278(4) 0.073(2) Uani 1 1 d . . . . .
N1 N 0.4874(10) 0.246(2) 0.480(2) 0.067(9) Uani 0.38(3) 1 d D U P B 1
C31 C 0.5243(13) 0.347(2) 0.466(2) 0.077(11) Uani 0.38(3) 1 d G U P B 1
H31 H 0.512226 0.424035 0.482594 0.092 Uiso 0.38(3) 1 calc R . P B 1
C32 C 0.5794(11) 0.334(3) 0.4274(18) 0.093(12) Uani 0.38(3) 1 d G U P B 1
H32 H 0.604105 0.401608 0.417936 0.112 Uiso 0.38(3) 1 calc R . P B 1
C33 C 0.5975(10) 0.219(3) 0.4029(17) 0.085(10) Uani 0.38(3) 1 d G U P B 1
H33 H 0.634287 0.209726 0.376987 0.102 Uiso 0.38(3) 1 calc R . P B 1
C34 C 0.5605(12) 0.117(2) 0.4171(18) 0.087(10) Uani 0.38(3) 1 d DG U P B 1
C35 C 0.5054(11) 0.131(2) 0.456(2) 0.093(14) Uani 0.38(3) 1 d DG U P B 1
N2 N 0.4126(14) 0.0507(15) 0.504(2) 0.068(9) Uani 0.38(3) 1 d D U P B 1
C36 C 0.4676(11) 0.0306(19) 0.4666(15) 0.058(6) Uani 0.38(3) 1 d DG U P B 1
C37 C 0.4852(10) -0.088(2) 0.4484(16) 0.070(8) Uani 0.38(3) 1 d DG U P B 1
C38 C 0.4479(13) -0.1863(17) 0.468(2) 0.091(12) Uani 0.38(3) 1 d G U P B 1
H38 H 0.459669 -0.265554 0.455812 0.109 Uiso 0.38(3) 1 calc R . P B 1
C39 C 0.3929(13) -0.1662(17) 0.506(2) 0.098(13) Uani 0.38(3) 1 d G U P B 1
H39 H 0.367879 -0.231992 0.518916 0.117 Uiso 0.38(3) 1 calc R . P B 1
C40 C 0.3752(13) -0.0477(19) 0.524(2) 0.097(13) Uani 0.38(3) 1 d G U P B 1
H40 H 0.338443 -0.034216 0.549312 0.117 Uiso 0.38(3) 1 calc R . P B 1
C1 C 0.4854(6) 0.5641(12) 0.6537(7) 0.097(3) Uani 1 1 d D U . . .
C2 C 0.4654(5) 0.4351(9) 0.6368(6) 0.063(3) Uani 1 1 d . . . . .
C3 C 0.4905(6) 0.3409(11) 0.6763(7) 0.084(4) Uani 1 1 d . . . . .
H3 H 0.520630 0.360224 0.710727 0.101 Uiso 1 1 calc R . . . .
C4 C 0.4741(6) 0.2187(10) 0.6688(6) 0.069(3) Uani 1 1 d . . . . .
C5 C 0.5074(4) 0.1207(7) 0.7062(4) 0.071(3) Uani 1 1 d . . . . .
C6 C 0.5632(4) 0.1385(8) 0.7426(5) 0.093(4) Uani 1 1 d G . . . .
H6 H 0.581383 0.215709 0.743565 0.111 Uiso 1 1 calc R . . . .
C7 C 0.5920(4) 0.0409(12) 0.7776(5) 0.121(6) Uani 1 1 d G . . . .
H7 H 0.629329 0.052858 0.802014 0.145 Uiso 1 1 calc R . . . .
C8 C 0.5648(6) -0.0745(10) 0.7762(5) 0.127(7) Uani 1 1 d G . . . .
H8 H 0.584039 -0.139765 0.799648 0.152 Uiso 1 1 calc R . . . .
C9 C 0.5090(6) -0.0923(6) 0.7398(5) 0.123(6) Uani 1 1 d G . . . .
H9 H 0.490802 -0.169538 0.738832 0.147 Uiso 1 1 calc R . . . .
C10 C 0.4802(4) 0.0052(8) 0.7048(5) 0.088(4) Uani 1 1 d G . . . .
H10 H 0.442855 -0.006688 0.680381 0.105 Uiso 1 1 calc R . . . .
C11 C 0.2146(12) 0.044(2) 0.6002(15) 0.169(6) Uani 1 1 d . U . . .
C12 C 0.2410(8) 0.1662(17) 0.5840(7) 0.093(5) Uani 1 1 d . . . . .
C13 C 0.2094(7) 0.2659(15) 0.5753(8) 0.099(4) Uani 1 1 d . . . . .
H13 H 0.166461 0.262198 0.579827 0.119 Uiso 1 1 calc R . . . .
C14 C 0.2369(7) 0.3796(14) 0.5593(6) 0.087(4) Uani 1 1 d . U . . .
C15 C 0.1986(5) 0.4931(9) 0.5523(5) 0.089(4) Uani 1 1 d . U . . .
C16 C 0.1388(5) 0.5052(11) 0.5799(5) 0.123(6) Uani 1 1 d G . . . .
H16 H 0.120013 0.439749 0.603549 0.148 Uiso 1 1 calc R . . . .
C17 C 0.1072(4) 0.6153(14) 0.5721(7) 0.138(7) Uani 1 1 d G U . . .
H17 H 0.067146 0.623471 0.590555 0.165 Uiso 1 1 calc R . . . .
C18 C 0.1353(6) 0.7132(10) 0.5367(9) 0.150(7) Uani 1 1 d G U . . .
H18 H 0.114081 0.786859 0.531510 0.180 Uiso 1 1 calc R . . . .
C19 C 0.1951(6) 0.7010(10) 0.5091(7) 0.143(6) Uani 1 1 d G . . . .
H19 H 0.213884 0.766525 0.485458 0.171 Uiso 1 1 calc R . . . .
C20 C 0.2267(4) 0.5910(12) 0.5169(6) 0.110(4) Uani 1 1 d G . . . .
H20 H 0.266753 0.582803 0.498451 0.132 Uiso 1 1 calc R . . . .
C21 C 0.3652(7) 0.5533(12) 0.3452(7) 0.123(4) Uani 1 1 d D U . . .
C22 C 0.3541(6) 0.4342(9) 0.3780(6) 0.069(3) Uani 1 1 d D . . . .
C23 C 0.3163(6) 0.3522(11) 0.3419(6) 0.091(4) Uani 1 1 d D . . . .
H23 H 0.298823 0.376052 0.297713 0.109 Uiso 1 1 calc R . . . .
C24 C 0.3031(5) 0.2372(10) 0.3679(7) 0.068(3) Uani 1 1 d . . . . .
C25 C 0.2657(4) 0.1491(7) 0.3239(4) 0.068(3) Uani 1 1 d . . . . .
C26 C 0.2508(5) 0.0380(8) 0.3564(4) 0.118(6) Uani 1 1 d G . . . .
H26 H 0.263567 0.021732 0.403776 0.142 Uiso 1 1 calc R . . . .
C27 C 0.2167(5) -0.0486(7) 0.3180(6) 0.165(9) Uani 1 1 d G . . . .
H27 H 0.206635 -0.122932 0.339735 0.198 Uiso 1 1 calc R . . . .
C28 C 0.1975(5) -0.0243(9) 0.2471(6) 0.133(6) Uani 1 1 d G . . . .
H28 H 0.174707 -0.082243 0.221442 0.160 Uiso 1 1 calc R . . . .
C29 C 0.2125(4) 0.0868(10) 0.2146(4) 0.107(5) Uani 1 1 d G . . . .
H29 H 0.199710 0.103111 0.167190 0.128 Uiso 1 1 calc R . . . .
C30 C 0.2466(4) 0.1735(7) 0.2530(4) 0.096(4) Uani 1 1 d G . . . .
H30 H 0.256642 0.247777 0.231231 0.115 Uiso 1 1 calc R . . . .
C41 C 0.5787(11) 0.001(2) 0.3948(16) 0.088(10) Uani 0.38(3) 1 d D U P B 1
C42 C 0.5425(10) -0.101(3) 0.4099(17) 0.090(10) Uani 0.38(3) 1 d DG U P B 1
N4 N 0.5565(12) -0.213(2) 0.3776(18) 0.108(10) Uani 0.38(3) 1 d G U P B 1
C44 C 0.6066(14) -0.222(3) 0.3302(18) 0.123(13) Uani 0.38(3) 1 d G U P B 1
H44 H 0.615905 -0.296729 0.308523 0.148 Uiso 0.38(3) 1 calc R . P B 1
C43 C 0.6427(11) -0.120(3) 0.3151(15) 0.118(16) Uani 0.38(3) 1 d G U P B 1
H43 H 0.676241 -0.125983 0.283321 0.141 Uiso 0.38(3) 1 calc R . P B 1
N3 N 0.6288(10) -0.008(3) 0.3474(15) 0.103(10) Uani 0.38(3) 1 d G U P B 1
N1A N 0.4856(7) 0.2762(14) 0.4634(12) 0.068(5) Uani 0.62(3) 1 d D U P B 2
C31A C 0.5143(9) 0.3885(12) 0.4518(13) 0.091(8) Uani 0.62(3) 1 d G U P B 2
H31A H 0.495524 0.460095 0.468050 0.110 Uiso 0.62(3) 1 calc R . P B 2
C32A C 0.5710(8) 0.3938(15) 0.4158(13) 0.103(8) Uani 0.62(3) 1 d G U P B 2
H32A H 0.590242 0.468900 0.408034 0.124 Uiso 0.62(3) 1 calc R . P B 2
C33A C 0.5991(7) 0.2868(18) 0.3914(12) 0.110(8) Uani 0.62(3) 1 d G U P B 2
H33A H 0.637083 0.290288 0.367380 0.132 Uiso 0.62(3) 1 calc R . P B 2
C34A C 0.5704(8) 0.1745(15) 0.4030(10) 0.086(6) Uani 0.62(3) 1 d DG U P B 2
C35A C 0.5137(7) 0.1692(12) 0.4390(9) 0.064(4) Uani 0.62(3) 1 d DG U P B 2
N2A N 0.4268(8) 0.0632(10) 0.4876(12) 0.074(5) Uani 0.62(3) 1 d D U P B 2
C36A C 0.4827(8) 0.0619(12) 0.4496(11) 0.083(6) Uani 0.62(3) 1 d DG U P B 2
C37A C 0.5084(9) -0.0488(15) 0.4275(10) 0.090(6) Uani 0.62(3) 1 d DG U P B 2
C38A C 0.4783(11) -0.1581(11) 0.4436(11) 0.103(7) Uani 0.62(3) 1 d G U P B 2
H38A H 0.495534 -0.232110 0.428822 0.123 Uiso 0.62(3) 1 calc R . P B 2
C39A C 0.4225(11) -0.1567(10) 0.4816(11) 0.100(7) Uani 0.62(3) 1 d G U P B 2
H39A H 0.402389 -0.229872 0.492340 0.120 Uiso 0.62(3) 1 calc R . P B 2
C40A C 0.3968(8) -0.0461(13) 0.5037(11) 0.081(6) Uani 0.62(3) 1 d G U P B 2
H40A H 0.359436 -0.045195 0.529118 0.097 Uiso 0.62(3) 1 calc R . P B 2
C41A C 0.5937(9) 0.0645(14) 0.3740(10) 0.096(7) Uani 0.62(3) 1 d D U P B 2
C42A C 0.5645(9) -0.0473(16) 0.3855(10) 0.095(6) Uani 0.62(3) 1 d DG U P B 2
N4A N 0.5893(11) -0.1535(14) 0.3557(10) 0.122(8) Uani 0.62(3) 1 d G U P B 2
C44A C 0.6433(13) -0.1480(16) 0.3143(13) 0.164(18) Uani 0.62(3) 1 d G U P B 2
H44A H 0.659875 -0.219035 0.294344 0.197 Uiso 0.62(3) 1 calc R . P B 2
C43A C 0.6725(11) -0.0362(19) 0.3028(13) 0.146(11) Uani 0.62(3) 1 d G U P B 2
H43A H 0.708607 -0.032438 0.275107 0.175 Uiso 0.62(3) 1 calc R . P B 2
N3A N 0.6477(9) 0.0701(16) 0.3326(11) 0.126(8) Uani 0.62(3) 1 d G U P B 2
F2A F 0.5452(11) 0.586(5) 0.654(4) 0.15(2) Uani 0.22(2) 1 d D U P A 2
F1A F 0.461(2) 0.658(3) 0.620(2) 0.115(12) Uani 0.22(2) 1 d D U P A 2
F3A F 0.470(3) 0.584(4) 0.7228(16) 0.149(18) Uani 0.22(2) 1 d D U P A 2
F9 F 0.3486(6) 0.5728(8) 0.2789(5) 0.188(5) Uani 1 1 d D U . . .
F8 F 0.4248(5) 0.5868(9) 0.3455(5) 0.162(4) Uani 1 1 d D U . . .
F7 F 0.3407(6) 0.6435(8) 0.3821(6) 0.170(4) Uani 1 1 d D U . . .


_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
Y1 O1 2.299(7) . ?
Y1 O2 2.300(8) . ?
Y1 O3 2.323(10) . ?
Y1 O4 2.296(8) . ?
Y1 O5 2.325(8) . ?
Y1 O6 2.323(8) . ?
Y1 N1 2.505(15) . ?
Y1 N2 2.522(14) . ?
Y1 N1A 2.584(11) . ?
Y1 N2A 2.574(11) . ?
F1 C1 1.330(14) . ?
F2 C1 1.315(13) . ?
F3 C1 1.312(13) . ?
F4 C11 1.41(3) . ?
F5 C11 1.28(2) . ?
F6 C11 1.22(3) . ?
O1 C2 1.250(12) . ?
O2 C4 1.278(12) . ?
O3 C12 1.332(15) . ?
O4 C14 1.250(13) . ?
O5 C22 1.257(13) . ?
O6 C24 1.256(13) . ?
N1 C31 1.3900 . ?
N1 C35 1.3900 . ?
C31 H31 0.9300 . ?
C31 C32 1.3900 . ?
C32 H32 0.9300 . ?
C32 C33 1.3900 . ?
C33 H33 0.9300 . ?
C33 C34 1.3900 . ?
C34 C35 1.3900 . ?
C34 C41 1.386(18) . ?
C35 C36 1.377(19) . ?
N2 C36 1.3900 . ?
N2 C40 1.3900 . ?
C36 C37 1.3900 . ?
C37 C38 1.3900 . ?
C37 C42 1.43(2) . ?
C38 H38 0.9300 . ?
C38 C39 1.3900 . ?
C39 H39 0.9300 . ?
C39 C40 1.3900 . ?
C40 H40 0.9300 . ?
C1 C2 1.506(16) . ?
C1 F2A 1.31(2) . ?
C1 F1A 1.30(2) . ?
C1 F3A 1.33(2) . ?
C2 C3 1.371(15) . ?
C3 H3 0.9300 . ?
C3 C4 1.388(13) . ?
C4 C5 1.460(13) . ?
C5 C6 1.3900 . ?
C5 C10 1.3900 . ?
C6 H6 0.9300 . ?
C6 C7 1.3900 . ?
C7 H7 0.9300 . ?
C7 C8 1.3900 . ?
C8 H8 0.9300 . ?
C8 C9 1.3900 . ?
C9 H9 0.9300 . ?
C9 C10 1.3900 . ?
C10 H10 0.9300 . ?
C11 C12 1.48(2) . ?
C12 C13 1.293(18) . ?
C13 H13 0.9300 . ?
C13 C14 1.407(17) . ?
C14 C15 1.494(16) . ?
C15 C16 1.3900 . ?
C15 C20 1.3900 . ?
C16 H16 0.9300 . ?
C16 C17 1.3900 . ?
C17 H17 0.9300 . ?
C17 C18 1.3900 . ?
C18 H18 0.9300 . ?
C18 C19 1.3900 . ?
C19 H19 0.9300 . ?
C19 C20 1.3900 . ?
C20 H20 0.9300 . ?
C21 C22 1.453(11) . ?
C21 F9 1.286(13) . ?
C21 F8 1.335(14) . ?
C21 F7 1.307(14) . ?
C22 C23 1.380(11) . ?
C23 H23 0.9300 . ?
C23 C24 1.375(14) . ?
C24 C25 1.491(12) . ?
C25 C26 1.3900 . ?
C25 C30 1.3900 . ?
C26 H26 0.9300 . ?
C26 C27 1.3900 . ?
C27 H27 0.9300 . ?
C27 C28 1.3900 . ?
C28 H28 0.9300 . ?
C28 C29 1.3900 . ?
C29 H29 0.9300 . ?
C29 C30 1.3900 . ?
C30 H30 0.9300 . ?
C41 C42 1.3900 . ?
C41 N3 1.3900 . ?
C42 N4 1.3900 . ?
N4 C44 1.3900 . ?
C44 H44 0.9300 . ?
C44 C43 1.3900 . ?
C43 H43 0.9300 . ?
C43 N3 1.3900 . ?
N1A C31A 1.3900 . ?
N1A C35A 1.3900 . ?
C31A H31A 0.9300 . ?
C31A C32A 1.3900 . ?
C32A H32A 0.9300 . ?
C32A C33A 1.3900 . ?
C33A H33A 0.9300 . ?
C33A C34A 1.3900 . ?
C34A C35A 1.3900 . ?
C34A C41A 1.407(13) . ?
C35A C36A 1.363(13) . ?
N2A C36A 1.3900 . ?
N2A C40A 1.3900 . ?
C36A C37A 1.3900 . ?
C37A C38A 1.3900 . ?
C37A C42A 1.433(16) . ?
C38A H38A 0.9300 . ?
C38A C39A 1.3900 . ?
C39A H39A 0.9300 . ?
C39A C40A 1.3900 . ?
C40A H40A 0.9300 . ?
C41A C42A 1.3900 . ?
C41A N3A 1.3900 . ?
C42A N4A 1.3900 . ?
N4A C44A 1.3900 . ?
C44A H44A 0.9300 . ?
C44A C43A 1.3900 . ?
C43A H43A 0.9300 . ?
C43A N3A 1.3900 . ?

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
O1 Y1 O2 71.7(3) . . ?
O1 Y1 O3 121.3(3) . . ?
O1 Y1 O5 78.5(3) . . ?
O1 Y1 O6 150.1(3) . . ?
O1 Y1 N1 81.1(7) . . ?
O1 Y1 N2 132.1(9) . . ?
O1 Y1 N1A 79.5(5) . . ?
O1 Y1 N2A 128.7(5) . . ?
O2 Y1 O3 77.6(3) . . ?
O2 Y1 O5 144.4(3) . . ?
O2 Y1 O6 138.2(2) . . ?
O2 Y1 N1 78.1(10) . . ?
O2 Y1 N2 69.0(9) . . ?
O2 Y1 N1A 87.2(6) . . ?
O2 Y1 N2A 73.0(6) . . ?
O3 Y1 O5 136.1(3) . . ?
O3 Y1 N1 138.7(7) . . ?
O3 Y1 N2 75.2(6) . . ?
O3 Y1 N1A 147.4(4) . . ?
O3 Y1 N2A 85.1(5) . . ?
O4 Y1 O1 78.9(3) . . ?
O4 Y1 O2 116.3(3) . . ?
O4 Y1 O3 71.8(3) . . ?
O4 Y1 O5 75.1(3) . . ?
O4 Y1 O6 85.8(3) . . ?
O4 Y1 N1 149.5(7) . . ?
O4 Y1 N2 143.9(7) . . ?
O4 Y1 N1A 140.4(4) . . ?
O4 Y1 N2A 151.4(5) . . ?
O5 Y1 N1 78.5(8) . . ?
O5 Y1 N2 122.9(8) . . ?
O5 Y1 N1A 68.3(5) . . ?
O5 Y1 N2A 114.0(5) . . ?
O6 Y1 O3 76.7(3) . . ?
O6 Y1 O5 72.8(3) . . ?
O6 Y1 N1 100.9(9) . . ?
O6 Y1 N2 72.9(9) . . ?
O6 Y1 N1A 97.2(6) . . ?
O6 Y1 N2A 72.4(5) . . ?
N1 Y1 N2 65.1(7) . . ?
N2A Y1 N1A 62.8(5) . . ?
C2 O1 Y1 134.5(7) . . ?
C4 O2 Y1 138.3(7) . . ?
C12 O3 Y1 129.7(8) . . ?
C14 O4 Y1 138.7(9) . . ?
C22 O5 Y1 133.7(6) . . ?
C24 O6 Y1 137.5(7) . . ?
C31 N1 Y1 121.3(11) . . ?
C31 N1 C35 120.0 . . ?
C35 N1 Y1 117.5(12) . . ?
N1 C31 H31 120.0 . . ?
N1 C31 C32 120.0 . . ?
C32 C31 H31 120.0 . . ?
C31 C32 H32 120.0 . . ?
C31 C32 C33 120.0 . . ?
C33 C32 H32 120.0 . . ?
C32 C33 H33 120.0 . . ?
C34 C33 C32 120.0 . . ?
C34 C33 H33 120.0 . . ?
C33 C34 C35 120.0 . . ?
C41 C34 C33 120.7(19) . . ?
C41 C34 C35 119.2(19) . . ?
C34 C35 N1 120.0 . . ?
C36 C35 N1 120.3(17) . . ?
C36 C35 C34 119.6(17) . . ?
C36 N2 Y1 118.5(10) . . ?
C36 N2 C40 120.0 . . ?
C40 N2 Y1 121.3(10) . . ?
C35 C36 N2 116.8(16) . . ?
C35 C36 C37 122.9(16) . . ?
C37 C36 N2 120.0 . . ?
C36 C37 C42 116.6(17) . . ?
C38 C37 C36 120.0 . . ?
C38 C37 C42 123.4(17) . . ?
C37 C38 H38 120.0 . . ?
C37 C38 C39 120.0 . . ?
C39 C38 H38 120.0 . . ?
C38 C39 H39 120.0 . . ?
C38 C39 C40 120.0 . . ?
C40 C39 H39 120.0 . . ?
N2 C40 H40 120.0 . . ?
C39 C40 N2 120.0 . . ?
C39 C40 H40 120.0 . . ?
F1 C1 C2 108.9(11) . . ?
F2 C1 F1 105.8(12) . . ?
F2 C1 C2 116.1(12) . . ?
F3 C1 F1 104.3(12) . . ?
F3 C1 F2 109.2(13) . . ?
F3 C1 C2 111.6(11) . . ?
F2A C1 C2 117(3) . . ?
F2A C1 F3A 103(2) . . ?
F1A C1 C2 122(2) . . ?
F1A C1 F2A 104(2) . . ?
F1A C1 F3A 103(2) . . ?
F3A C1 C2 106(2) . . ?
O1 C2 C1 114.2(10) . . ?
O1 C2 C3 127.0(10) . . ?
C3 C2 C1 118.8(11) . . ?
C2 C3 H3 117.6 . . ?
C2 C3 C4 124.7(10) . . ?
C4 C3 H3 117.6 . . ?
O2 C4 C3 119.4(10) . . ?
O2 C4 C5 118.3(9) . . ?
C3 C4 C5 122.3(10) . . ?
C6 C5 C4 123.2(8) . . ?
C6 C5 C10 120.0 . . ?
C10 C5 C4 116.8(8) . . ?
C5 C6 H6 120.0 . . ?
C5 C6 C7 120.0 . . ?
C7 C6 H6 120.0 . . ?
C6 C7 H7 120.0 . . ?
C8 C7 C6 120.0 . . ?
C8 C7 H7 120.0 . . ?
C7 C8 H8 120.0 . . ?
C7 C8 C9 120.0 . . ?
C9 C8 H8 120.0 . . ?
C8 C9 H9 120.0 . . ?
C8 C9 C10 120.0 . . ?
C10 C9 H9 120.0 . . ?
C5 C10 H10 120.0 . . ?
C9 C10 C5 120.0 . . ?
C9 C10 H10 120.0 . . ?
F4 C11 C12 109(2) . . ?
F5 C11 F4 94.6(18) . . ?
F5 C11 C12 111.6(19) . . ?
F6 C11 F4 100.6(17) . . ?
F6 C11 F5 115(2) . . ?
F6 C11 C12 122(2) . . ?
O3 C12 C11 104.9(18) . . ?
C13 C12 O3 129.4(14) . . ?
C13 C12 C11 125.7(18) . . ?
C12 C13 H13 118.4 . . ?
C12 C13 C14 123.3(15) . . ?
C14 C13 H13 118.4 . . ?
O4 C14 C13 121.8(14) . . ?
O4 C14 C15 116.9(12) . . ?
C13 C14 C15 121.2(14) . . ?
C16 C15 C14 124.0(10) . . ?
C16 C15 C20 120.0 . . ?
C20 C15 C14 116.0(10) . . ?
C15 C16 H16 120.0 . . ?
C15 C16 C17 120.0 . . ?
C17 C16 H16 120.0 . . ?
C16 C17 H17 120.0 . . ?
C18 C17 C16 120.0 . . ?
C18 C17 H17 120.0 . . ?
C17 C18 H18 120.0 . . ?
C17 C18 C19 120.0 . . ?
C19 C18 H18 120.0 . . ?
C18 C19 H19 120.0 . . ?
C20 C19 C18 120.0 . . ?
C20 C19 H19 120.0 . . ?
C15 C20 H20 120.0 . . ?
C19 C20 C15 120.0 . . ?
C19 C20 H20 120.0 . . ?
F9 C21 C22 119.6(12) . . ?
F9 C21 F8 103.0(11) . . ?
F9 C21 F7 104.7(12) . . ?
F8 C21 C22 113.7(12) . . ?
F7 C21 C22 113.3(12) . . ?
F7 C21 F8 100.3(11) . . ?
O5 C22 C21 113.5(10) . . ?
O5 C22 C23 127.8(10) . . ?
C23 C22 C21 118.7(12) . . ?
C22 C23 H23 118.4 . . ?
C24 C23 C22 123.3(11) . . ?
C24 C23 H23 118.4 . . ?
O6 C24 C23 124.1(11) . . ?
O6 C24 C25 115.0(9) . . ?
C23 C24 C25 120.9(11) . . ?
C26 C25 C24 117.1(7) . . ?
C26 C25 C30 120.0 . . ?
C30 C25 C24 122.9(7) . . ?
C25 C26 H26 120.0 . . ?
C25 C26 C27 120.0 . . ?
C27 C26 H26 120.0 . . ?
C26 C27 H27 120.0 . . ?
C28 C27 C26 120.0 . . ?
C28 C27 H27 120.0 . . ?
C27 C28 H28 120.0 . . ?
C27 C28 C29 120.0 . . ?
C29 C28 H28 120.0 . . ?
C28 C29 H29 120.0 . . ?
C30 C29 C28 120.0 . . ?
C30 C29 H29 120.0 . . ?
C25 C30 H30 120.0 . . ?
C29 C30 C25 120.0 . . ?
C29 C30 H30 120.0 . . ?
C34 C41 C42 121.1(18) . . ?
C34 C41 N3 118.1(18) . . ?
C42 C41 N3 120.0 . . ?
C41 C42 C37 120.2(17) . . ?
C41 C42 N4 120.0 . . ?
N4 C42 C37 119.0(17) . . ?
C42 N4 C44 120.0 . . ?
N4 C44 H44 120.0 . . ?
C43 C44 N4 120.0 . . ?
C43 C44 H44 120.0 . . ?
C44 C43 H43 120.0 . . ?
C44 C43 N3 120.0 . . ?
N3 C43 H43 120.0 . . ?
C43 N3 C41 120.0 . . ?
C31A N1A Y1 119.6(7) . . ?
C31A N1A C35A 120.0 . . ?
C35A N1A Y1 120.3(7) . . ?
N1A C31A H31A 120.0 . . ?
N1A C31A C32A 120.0 . . ?
C32A C31A H31A 120.0 . . ?
C31A C32A H32A 120.0 . . ?
C33A C32A C31A 120.0 . . ?
C33A C32A H32A 120.0 . . ?
C32A C33A H33A 120.0 . . ?
C32A C33A C34A 120.0 . . ?
C34A C33A H33A 120.0 . . ?
C33A C34A C35A 120.0 . . ?
C33A C34A C41A 122.5(12) . . ?
C35A C34A C41A 117.2(12) . . ?
C34A C35A N1A 120.0 . . ?
C36A C35A N1A 117.7(11) . . ?
C36A C35A C34A 122.3(11) . . ?
C36A N2A Y1 119.9(7) . . ?
C36A N2A C40A 120.0 . . ?
C40A N2A Y1 120.1(7) . . ?
C35A C36A N2A 119.1(11) . . ?
C35A C36A C37A 120.7(11) . . ?
C37A C36A N2A 120.0 . . ?
C36A C37A C38A 120.0 . . ?
C36A C37A C42A 118.9(12) . . ?
C38A C37A C42A 121.1(11) . . ?
C37A C38A H38A 120.0 . . ?
C37A C38A C39A 120.0 . . ?
C39A C38A H38A 120.0 . . ?
C38A C39A H39A 120.0 . . ?
C38A C39A C40A 120.0 . . ?
C40A C39A H39A 120.0 . . ?
N2A C40A H40A 120.0 . . ?
C39A C40A N2A 120.0 . . ?
C39A C40A H40A 120.0 . . ?
C42A C41A C34A 122.1(12) . . ?
C42A C41A N3A 120.0 . . ?
N3A C41A C34A 117.9(12) . . ?
C41A C42A C37A 118.2(11) . . ?
C41A C42A N4A 120.0 . . ?
N4A C42A C37A 121.8(11) . . ?
C44A N4A C42A 120.0 . . ?
N4A C44A H44A 120.0 . . ?
C43A C44A N4A 120.0 . . ?
C43A C44A H44A 120.0 . . ?
C44A C43A H43A 120.0 . . ?
C44A C43A N3A 120.0 . . ?
N3A C43A H43A 120.0 . . ?
C43A N3A C41A 120.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Y1 O1 C2 C1 172.4(8) . . . . ?
Y1 O1 C2 C3 -11.2(19) . . . . ?
Y1 O2 C4 C3 24.8(18) . . . . ?
Y1 O2 C4 C5 -154.1(8) . . . . ?
Y1 O3 C12 C11 160.4(12) . . . . ?
Y1 O3 C12 C13 -19(2) . . . . ?
Y1 O4 C14 C13 16.8(18) . . . . ?
Y1 O4 C14 C15 -163.1(7) . . . . ?
Y1 O5 C22 C21 171.5(8) . . . . ?
Y1 O5 C22 C23 -9.4(19) . . . . ?
Y1 O6 C24 C23 3.7(19) . . . . ?
Y1 O6 C24 C25 -178.3(6) . . . . ?
Y1 N1 C31 C32 -167(2) . . . . ?
Y1 N1 C35 C34 168(2) . . . . ?
Y1 N1 C35 C36 -9(3) . . . . ?
Y1 N2 C36 C35 12(3) . . . . ?
Y1 N2 C36 C37 -175(2) . . . . ?
Y1 N2 C40 C39 175(2) . . . . ?
Y1 N1A C31A C32A -178.2(15) . . . . ?
Y1 N1A C35A C34A 178.2(15) . . . . ?
Y1 N1A C35A C36A 0.3(17) . . . . ?
Y1 N2A C36A C35A 5.5(14) . . . . ?
Y1 N2A C36A C37A -179.2(14) . . . . ?
Y1 N2A C40A C39A 179.2(14) . . . . ?
F1 C1 C2 O1 -63.8(15) . . . . ?
F1 C1 C2 C3 119.5(14) . . . . ?
F2 C1 C2 O1 176.9(15) . . . . ?
F2 C1 C2 C3 0(2) . . . . ?
F3 C1 C2 O1 50.8(16) . . . . ?
F3 C1 C2 C3 -125.8(15) . . . . ?
F4 C11 C12 O3 175.2(16) . . . . ?
F4 C11 C12 C13 -5(3) . . . . ?
F5 C11 C12 O3 -82(2) . . . . ?
F5 C11 C12 C13 98(3) . . . . ?
F6 C11 C12 O3 59(3) . . . . ?
F6 C11 C12 C13 -121(3) . . . . ?
O1 C2 C3 C4 1(2) . . . . ?
O2 C4 C5 C6 168.5(8) . . . . ?
O2 C4 C5 C10 -12.1(13) . . . . ?
O3 C12 C13 C14 0(2) . . . . ?
O4 C14 C15 C16 -161.4(8) . . . . ?
O4 C14 C15 C20 17.4(13) . . . . ?
O5 C22 C23 C24 0(2) . . . . ?
O6 C24 C25 C26 6.5(12) . . . . ?
O6 C24 C25 C30 -172.8(8) . . . . ?
N1 C31 C32 C33 0.0 . . . . ?
N1 C35 C36 N2 -2(3) . . . . ?
N1 C35 C36 C37 -175(2) . . . . ?
C31 N1 C35 C34 0.0 . . . . ?
C31 N1 C35 C36 -177(3) . . . . ?
C31 C32 C33 C34 0.0 . . . . ?
C32 C33 C34 C35 0.0 . . . . ?
C32 C33 C34 C41 -178(3) . . . . ?
C33 C34 C35 N1 0.0 . . . . ?
C33 C34 C35 C36 177(3) . . . . ?
C33 C34 C41 C42 178.9(16) . . . . ?
C33 C34 C41 N3 -11(3) . . . . ?
C34 C35 C36 N2 -178.7(18) . . . . ?
C34 C35 C36 C37 8(3) . . . . ?
C34 C41 C42 C37 1(3) . . . . ?
C34 C41 C42 N4 170(3) . . . . ?
C34 C41 N3 C43 -170(3) . . . . ?
C35 N1 C31 C32 0.0 . . . . ?
C35 C34 C41 C42 1(3) . . . . ?
C35 C34 C41 N3 170.8(17) . . . . ?
C35 C36 C37 C38 173(3) . . . . ?
C35 C36 C37 C42 -7(3) . . . . ?
N2 C36 C37 C38 0.0 . . . . ?
N2 C36 C37 C42 -180(2) . . . . ?
C36 N2 C40 C39 0.0 . . . . ?
C36 C37 C38 C39 0.0 . . . . ?
C36 C37 C42 C41 2(3) . . . . ?
C36 C37 C42 N4 -167.2(19) . . . . ?
C37 C38 C39 C40 0.0 . . . . ?
C37 C42 N4 C44 169(3) . . . . ?
C38 C37 C42 C41 -177.3(16) . . . . ?
C38 C37 C42 N4 13(3) . . . . ?
C38 C39 C40 N2 0.0 . . . . ?
C40 N2 C36 C35 -173(3) . . . . ?
C40 N2 C36 C37 0.0 . . . . ?
C1 C2 C3 C4 176.9(11) . . . . ?
C2 C3 C4 O2 -6.3(19) . . . . ?
C2 C3 C4 C5 172.7(11) . . . . ?
C3 C4 C5 C6 -10.4(15) . . . . ?
C3 C4 C5 C10 168.9(9) . . . . ?
C4 C5 C6 C7 179.4(9) . . . . ?
C4 C5 C10 C9 -179.4(8) . . . . ?
C5 C6 C7 C8 0.0 . . . . ?
C6 C5 C10 C9 0.0 . . . . ?
C6 C7 C8 C9 0.0 . . . . ?
C7 C8 C9 C10 0.0 . . . . ?
C8 C9 C10 C5 0.0 . . . . ?
C10 C5 C6 C7 0.0 . . . . ?
C11 C12 C13 C14 -179.4(16) . . . . ?
C12 C13 C14 O4 2(2) . . . . ?
C12 C13 C14 C15 -177.8(13) . . . . ?
C13 C14 C15 C16 18.8(15) . . . . ?
C13 C14 C15 C20 -162.5(10) . . . . ?
C14 C15 C16 C17 178.7(10) . . . . ?
C14 C15 C20 C19 -178.8(9) . . . . ?
C15 C16 C17 C18 0.0 . . . . ?
C16 C15 C20 C19 0.0 . . . . ?
C16 C17 C18 C19 0.0 . . . . ?
C17 C18 C19 C20 0.0 . . . . ?
C18 C19 C20 C15 0.0 . . . . ?
C20 C15 C16 C17 0.0 . . . . ?
C21 C22 C23 C24 179.6(13) . . . . ?
C22 C23 C24 O6 2(2) . . . . ?
C22 C23 C24 C25 -175.4(11) . . . . ?
C23 C24 C25 C26 -175.5(10) . . . . ?
C23 C24 C25 C30 5.2(14) . . . . ?
C24 C25 C26 C27 -179.3(8) . . . . ?
C24 C25 C30 C29 179.3(9) . . . . ?
C25 C26 C27 C28 0.0 . . . . ?
C26 C25 C30 C29 0.0 . . . . ?
C26 C27 C28 C29 0.0 . . . . ?
C27 C28 C29 C30 0.0 . . . . ?
C28 C29 C30 C25 0.0 . . . . ?
C30 C25 C26 C27 0.0 . . . . ?
C41 C34 C35 N1 178(3) . . . . ?
C41 C34 C35 C36 -5(3) . . . . ?
C41 C42 N4 C44 0.0 . . . . ?
C42 C37 C38 C39 180(3) . . . . ?
C42 C41 N3 C43 0.0 . . . . ?
C42 N4 C44 C43 0.0 . . . . ?
N4 C44 C43 N3 0.0 . . . . ?
C44 C43 N3 C41 0.0 . . . . ?
N3 C41 C42 C37 -169(3) . . . . ?
N3 C41 C42 N4 0.0 . . . . ?
N1A C31A C32A C33A 0.0 . . . . ?
N1A C35A C36A N2A -3.8(17) . . . . ?
N1A C35A C36A C37A -179.1(12) . . . . ?
C31A N1A C35A C34A 0.0 . . . . ?
C31A N1A C35A C36A -177.9(16) . . . . ?
C31A C32A C33A C34A 0.0 . . . . ?
C32A C33A C34A C35A 0.0 . . . . ?
C32A C33A C34A C41A 174.1(19) . . . . ?
C33A C34A C35A N1A 0.0 . . . . ?
C33A C34A C35A C36A 177.8(16) . . . . ?
C33A C34A C41A C42A -179.6(10) . . . . ?
C33A C34A C41A N3A 0(2) . . . . ?
C34A C35A C36A N2A 178.4(12) . . . . ?
C34A C35A C36A C37A 3(2) . . . . ?
C34A C41A C42A C37A 1.0(18) . . . . ?
C34A C41A C42A N4A -180(2) . . . . ?
C34A C41A N3A C43A 179.9(19) . . . . ?
C35A N1A C31A C32A 0.0 . . . . ?
C35A C34A C41A C42A -5(2) . . . . ?
C35A C34A C41A N3A 174.7(13) . . . . ?
C35A C36A C37A C38A 175.2(17) . . . . ?
C35A C36A C37A C42A -7.6(19) . . . . ?
N2A C36A C37A C38A 0.0 . . . . ?
N2A C36A C37A C42A 177.1(16) . . . . ?
C36A N2A C40A C39A 0.0 . . . . ?
C36A C37A C38A C39A 0.0 . . . . ?
C36A C37A C42A C41A 5.5(18) . . . . ?
C36A C37A C42A N4A -173.5(13) . . . . ?
C37A C38A C39A C40A 0.0 . . . . ?
C37A C42A N4A C44A 179.1(19) . . . . ?
C38A C37A C42A C41A -177.3(10) . . . . ?
C38A C37A C42A N4A 4(2) . . . . ?
C38A C39A C40A N2A 0.0 . . . . ?
C40A N2A C36A C35A -175.3(17) . . . . ?
C40A N2A C36A C37A 0.0 . . . . ?
C41A C34A C35A N1A -174.4(18) . . . . ?
C41A C34A C35A C36A 3(2) . . . . ?
C41A C42A N4A C44A 0.0 . . . . ?
C42A C37A C38A C39A -177.1(17) . . . . ?
C42A C41A N3A C43A 0.0 . . . . ?
C42A N4A C44A C43A 0.0 . . . . ?
N4A C44A C43A N3A 0.0 . . . . ?
C44A C43A N3A C41A 0.0 . . . . ?
N3A C41A C42A C37A -179.1(18) . . . . ?
N3A C41A C42A N4A 0.0 . . . . ?
F2A C1 C2 O1 -130(3) . . . . ?
F2A C1 C2 C3 53(3) . . . . ?
F1A C1 C2 O1 0(3) . . . . ?
F1A C1 C2 C3 -177(3) . . . . ?
F3A C1 C2 O1 116(3) . . . . ?
F3A C1 C2 C3 -60(3) . . . . ?
F9 C21 C22 O5 167.8(13) . . . . ?
F9 C21 C22 C23 -11(2) . . . . ?
F8 C21 C22 O5 45.7(16) . . . . ?
F8 C21 C22 C23 -133.6(13) . . . . ?
F7 C21 C22 O5 -68.0(16) . . . . ?
F7 C21 C22 C23 112.7(14) . . . . ?

_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_6a_a
_database_code_depnum_ccdc_archive 'CCDC 2030985'
loop_
_audit_author_name
_audit_author_address
yy
;NingXia University
China
;
_audit_update_record             
;
2020-09-09 deposited with the CCDC.	2021-06-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C44 H26 F9 N4 O6 Y'
_chemical_formula_weight         966.60

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'
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'
Y Y -0.2670 2.0244 '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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'

_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.
;

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

_cell_length_a                   21.3258(11)
_cell_length_b                   10.8147(3)
_cell_length_c                   17.9497(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4139.8(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    3486
_cell_measurement_theta_min      4.1010
_cell_measurement_theta_max      73.4330

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.551
_exptl_crystal_F_000             1944
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.110
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    2.828
_shelx_estimated_absorpt_T_min   0.746
_shelx_estimated_absorpt_T_max   0.805
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.73894
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            10317
_diffrn_reflns_av_unetI/netI     0.0709
_diffrn_reflns_av_R_equivalents  0.0510
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         4.146
_diffrn_reflns_theta_max         73.520
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.714
_diffrn_reflns_point_group_measured_fraction_full 0.743
_reflns_number_total             5956
_reflns_number_gt                4944
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.417
_reflns_Friedel_fraction_max     0.435
_reflns_Friedel_fraction_full    0.470

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0915P)²+9.0923P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 
;
 Flack x determined using 1086 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.01(3)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         5956
_refine_ls_number_parameters     642
_refine_ls_number_restraints     1291
_refine_ls_R_factor_all          0.0897
_refine_ls_R_factor_gt           0.0741
_refine_ls_wR_factor_ref         0.2034
_refine_ls_wR_factor_gt          0.1861
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_restrained_S_all      0.992
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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
Y1 Y 0.62398(5) 0.73438(6) 0.53365(10) 0.0481(3) Uani 1 1 d . . . . .
F1 F 0.5632(4) 0.3597(7) 0.6752(6) 0.083(3) Uani 1 1 d . U . . .
F2 F 0.4719(4) 0.4192(6) 0.7105(5) 0.085(3) Uani 1 1 d . U . . .
F3 F 0.4907(4) 0.3817(7) 0.5970(6) 0.083(3) Uani 1 1 d . U . . .
F4 F 0.7732(5) 1.0280(8) 0.6565(6) 0.093(3) Uani 1 1 d . U . . .
F5 F 0.8009(7) 1.0198(9) 0.5380(8) 0.129(4) Uani 1 1 d . U . . .
F6 F 0.8588(7) 0.9470(12) 0.6168(8) 0.127(4) Uani 1 1 d . U . . .
F7 F 0.5731(4) 0.4153(7) 0.3482(5) 0.073(2) Uani 1 1 d . U . . .
F8 F 0.6501(6) 0.4330(9) 0.2771(5) 0.097(3) Uani 1 1 d . U . . .
F9 F 0.6626(4) 0.3541(6) 0.3870(5) 0.069(2) Uani 1 1 d . U . . .
N1 N 0.5232(13) 0.753(2) 0.479(2) 0.045(3) Uani 0.473(6) 1 d . U P A 1
N2 N 0.5963(11) 0.9508(19) 0.5128(12) 0.043(3) Uani 0.473(6) 1 d . U P A 1
N3 N 0.3750(10) 1.004(2) 0.3499(15) 0.060(3) Uani 0.473(6) 1 d . U P A 1
N4 N 0.4477(12) 1.214(2) 0.3803(15) 0.064(3) Uani 0.473(6) 1 d . U P A 1
O1 O 0.5778(3) 0.5701(6) 0.5955(4) 0.0390(15) Uani 1 1 d . . . . .
O2 O 0.5729(5) 0.8118(7) 0.6360(5) 0.069(3) Uani 1 1 d . . . . .
O3 O 0.7087(4) 0.6104(7) 0.5566(5) 0.053(2) Uani 1 1 d . . . . .
O4 O 0.7011(6) 0.8540(7) 0.5896(5) 0.072(3) Uani 1 1 d . . . . .
O5 O 0.6207(3) 0.5856(7) 0.4414(4) 0.0449(18) Uani 1 1 d . . . . .
O6 O 0.6812(3) 0.8071(7) 0.4341(4) 0.0411(16) Uani 1 1 d . . . . .
C1 C 0.5159(5) 0.4313(9) 0.6587(7) 0.047(2) Uani 1 1 d . U . . .
C2 C 0.5353(5) 0.5643(9) 0.6443(6) 0.040(2) Uani 1 1 d . U . . .
C3 C 0.5074(5) 0.6575(9) 0.6837(6) 0.046(2) Uani 1 1 d . U . . .
H3 H 0.474770 0.638235 0.717839 0.055 Uiso 1 1 calc R U . . .
C4 C 0.5259(6) 0.7810(9) 0.6746(7) 0.050(2) Uani 1 1 d . U . . .
C5 C 0.4918(6) 0.8829(9) 0.7147(6) 0.052(2) Uani 1 1 d . U . . .
C6 C 0.4338(7) 0.8646(11) 0.7501(7) 0.058(3) Uani 1 1 d . U . . .
H6 H 0.415213 0.784719 0.751070 0.069 Uiso 1 1 calc R U . . .
C7 C 0.4042(8) 0.9624(11) 0.7830(7) 0.065(3) Uani 1 1 d . U . . .
H7 H 0.365056 0.949486 0.807025 0.078 Uiso 1 1 calc R U . . .
C8 C 0.4299(8) 1.0792(12) 0.7823(8) 0.069(3) Uani 1 1 d . U . . .
H8 H 0.408714 1.146063 0.805656 0.083 Uiso 1 1 calc R U . . .
C9 C 0.4867(8) 1.0982(11) 0.7473(7) 0.066(3) Uani 1 1 d . U . . .
H9 H 0.504328 1.178838 0.746263 0.079 Uiso 1 1 calc R U . . .
C10 C 0.5186(7) 1.0009(10) 0.7134(7) 0.058(3) Uani 1 1 d . U . . .
H10 H 0.557852 1.014437 0.689866 0.070 Uiso 1 1 calc R U . . .
C11 C 0.7980(10) 0.9597(16) 0.6013(10) 0.091(4) Uani 1 1 d . U . . .
C12 C 0.7627(9) 0.8375(15) 0.5903(9) 0.074(4) Uani 1 1 d . U . . .
C13 C 0.7956(8) 0.7347(13) 0.5797(8) 0.072(3) Uani 1 1 d . U . . .
H13 H 0.839997 0.738722 0.582745 0.087 Uiso 1 1 calc R U . . .
C14 C 0.7669(7) 0.6193(13) 0.5642(7) 0.062(3) Uani 1 1 d . U . . .
C15 C 0.8045(6) 0.5058(13) 0.5554(7) 0.061(3) Uani 1 1 d . U . . .
C16 C 0.8656(6) 0.4910(17) 0.5852(9) 0.075(3) Uani 1 1 d . U . . .
H16 H 0.885372 0.556080 0.611911 0.090 Uiso 1 1 calc R U . . .
C17 C 0.8968(7) 0.3750(16) 0.5737(9) 0.074(3) Uani 1 1 d . U . . .
H17 H 0.938641 0.364246 0.590709 0.089 Uiso 1 1 calc R U . . .
C18 C 0.8682(7) 0.2839(15) 0.5401(15) 0.078(4) Uani 1 1 d . U . . .
H18 H 0.887688 0.205116 0.537426 0.093 Uiso 1 1 calc R U . . .
C19 C 0.8098(7) 0.3009(15) 0.5083(9) 0.076(3) Uani 1 1 d . U . . .
H19 H 0.791430 0.236018 0.480151 0.091 Uiso 1 1 calc R U . . .
C20 C 0.7775(6) 0.4125(12) 0.5171(8) 0.061(3) Uani 1 1 d . U . . .
H20 H 0.736875 0.422552 0.496355 0.073 Uiso 1 1 calc R U . . .
C21 C 0.6355(6) 0.4423(11) 0.3460(7) 0.055(3) Uani 1 1 d . U . . .
C22 C 0.6469(6) 0.5692(10) 0.3822(6) 0.046(2) Uani 1 1 d . U . . .
C23 C 0.6864(6) 0.6513(11) 0.3437(6) 0.056(3) Uani 1 1 d . U . . .
H23 H 0.703982 0.626567 0.297387 0.068 Uiso 1 1 calc R U . . .
C24 C 0.7008(5) 0.7697(10) 0.3723(6) 0.044(2) Uani 1 1 d . U . . .
C25 C 0.7387(6) 0.8588(11) 0.3268(6) 0.052(2) Uani 1 1 d . U . . .
C26 C 0.7562(6) 0.8388(10) 0.2536(6) 0.048(2) Uani 1 1 d . U . . .
H26 H 0.744576 0.763979 0.229544 0.057 Uiso 1 1 calc R U . . .
C27 C 0.7904(6) 0.9268(12) 0.2149(7) 0.056(3) Uani 1 1 d . U . . .
H27 H 0.813603 0.905981 0.171554 0.067 Uiso 0.500(13) 1 calc R U P B 1
H27A H 0.792274 0.925480 0.162060 0.067 Uiso 0.500(13) 1 calc R U P B 2
C28 C 0.7891(13) 1.054(2) 0.2440(14) 0.049(4) Uani 0.500(13) 1 d . U P B 1
H28 H 0.803299 1.120709 0.214059 0.058 Uiso 0.500(13) 1 calc R U P B 1
C29 C 0.7670(12) 1.076(2) 0.3157(13) 0.048(3) Uani 0.500(13) 1 d . U P B 1
H29 H 0.771951 1.156081 0.336027 0.058 Uiso 0.500(13) 1 calc R U P B 1
C30 C 0.7395(12) 0.990(2) 0.3571(13) 0.044(3) Uani 0.500(13) 1 d . U P B 1
H30 H 0.721045 1.009612 0.403747 0.052 Uiso 0.500(13) 1 calc R U P B 1
C31 C 0.4874(19) 0.652(3) 0.467(3) 0.050(4) Uani 0.473(6) 1 d . U P A 1
H31 H 0.502044 0.573849 0.484176 0.060 Uiso 0.473(6) 1 calc R U P A 1
C32 C 0.4312(13) 0.657(2) 0.4315(17) 0.049(4) Uani 0.473(6) 1 d . U P A 1
H32 H 0.406018 0.586293 0.423214 0.059 Uiso 0.473(6) 1 calc R U P A 1
C33 C 0.4120(13) 0.782(3) 0.4064(17) 0.047(3) Uani 0.473(6) 1 d . U P A 1
H33 H 0.373675 0.790656 0.379917 0.056 Uiso 0.473(6) 1 calc R U P A 1
C34 C 0.4457(12) 0.882(2) 0.4192(15) 0.047(3) Uani 0.473(6) 1 d . U P A 1
C35 C 0.5021(13) 0.865(2) 0.4560(16) 0.046(3) Uani 0.473(6) 1 d . U P A 1
C36 C 0.6270(11) 1.0536(17) 0.531(2) 0.042(3) Uani 0.473(6) 1 d . U P A 1
H36 H 0.664590 1.044381 0.558757 0.051 Uiso 0.473(6) 1 calc R U P A 1
C37 C 0.6095(12) 1.170(2) 0.5130(15) 0.052(4) Uani 0.473(6) 1 d . U P A 1
H37 H 0.633520 1.238651 0.530059 0.063 Uiso 0.473(6) 1 calc R U P A 1
C38 C 0.5565(17) 1.190(3) 0.470(2) 0.054(3) Uani 0.473(6) 1 d . U P A 1
H38 H 0.545063 1.270256 0.453032 0.065 Uiso 0.473(6) 1 calc R U P A 1
C39 C 0.5202(12) 1.084(2) 0.4510(15) 0.048(3) Uani 0.473(6) 1 d . U P A 1
C40 C 0.5423(14) 0.971(2) 0.4748(15) 0.043(3) Uani 0.473(6) 1 d . U P A 1
C41 C 0.4611(13) 1.102(2) 0.4079(16) 0.050(3) Uani 0.473(6) 1 d . U P A 1
C42 C 0.4249(14) 0.997(3) 0.3925(17) 0.049(3) Uani 0.473(6) 1 d . U P A 1
C43 C 0.3659(18) 1.132(4) 0.327(2) 0.064(4) Uani 0.473(6) 1 d . U P A 1
H43 H 0.329056 1.146156 0.298222 0.077 Uiso 0.473(6) 1 calc R U P A 1
C44 C 0.3985(15) 1.224(3) 0.3381(19) 0.067(4) Uani 0.473(6) 1 d . U P A 1
H44 H 0.387846 1.301828 0.316577 0.081 Uiso 0.473(6) 1 calc R U P A 1
N1A N 0.5093(12) 0.723(2) 0.4735(17) 0.045(3) Uani 0.527(6) 1 d . . P A 2
N2A N 0.5691(11) 0.9421(18) 0.4914(12) 0.043(3) Uani 0.527(6) 1 d . . P A 2
N3A N 0.3419(10) 0.9241(19) 0.3326(13) 0.060(3) Uani 0.527(6) 1 d . . P A 2
N4A N 0.4040(11) 1.151(2) 0.3548(14) 0.064(3) Uani 0.527(6) 1 d . . P A 2
C28A C 0.8217(13) 1.017(2) 0.2553(14) 0.049(4) Uani 0.500(13) 1 d . . P B 2
H28A H 0.851914 1.067257 0.231031 0.058 Uiso 0.500(13) 1 calc R U P B 2
C29A C 0.8099(12) 1.034(2) 0.3292(13) 0.048(3) Uani 0.500(13) 1 d . . P B 2
H29A H 0.826695 1.103921 0.354213 0.058 Uiso 0.500(13) 1 calc R U P B 2
C30A C 0.7729(12) 0.948(2) 0.3683(13) 0.044(3) Uani 0.500(13) 1 d . . P B 2
H30A H 0.770784 0.949826 0.421180 0.052 Uiso 0.500(13) 1 calc R U P B 2
C31A C 0.4787(17) 0.616(2) 0.463(2) 0.050(4) Uani 0.527(6) 1 d . . P A 2
H31A H 0.496714 0.544177 0.484143 0.060 Uiso 0.527(6) 1 calc R U P A 2
C32A C 0.4222(12) 0.602(2) 0.4237(15) 0.049(4) Uani 0.527(6) 1 d . . P A 2
H32A H 0.403744 0.522990 0.416138 0.059 Uiso 0.527(6) 1 calc R U P A 2
C33A C 0.3951(10) 0.708(2) 0.3966(13) 0.047(3) Uani 0.527(6) 1 d . . P A 2
H33A H 0.356232 0.701335 0.370991 0.056 Uiso 0.527(6) 1 calc R U P A 2
C34A C 0.4221(12) 0.828(2) 0.4050(16) 0.047(3) Uani 0.527(6) 1 d . . P A 2
C35A C 0.4790(11) 0.826(2) 0.4455(14) 0.046(3) Uani 0.527(6) 1 d . . P A 2
C36A C 0.5949(10) 1.0489(18) 0.5004(13) 0.042(3) Uani 0.527(6) 1 d . . P A 2
H36A H 0.635395 1.050432 0.522498 0.051 Uiso 0.527(6) 1 calc R U P A 2
C37A C 0.5681(15) 1.165(2) 0.4801(19) 0.052(4) Uani 0.527(6) 1 d . . P A 2
H37A H 0.587261 1.240375 0.494346 0.063 Uiso 0.527(6) 1 calc R U P A 2
C38A C 0.5147(12) 1.163(2) 0.4400(14) 0.054(3) Uani 0.527(6) 1 d . . P A 2
H38A H 0.499771 1.238533 0.419210 0.065 Uiso 0.527(6) 1 calc R U P A 2
C39A C 0.4791(12) 1.050(2) 0.4277(13) 0.048(3) Uani 0.527(6) 1 d . . P A 2
C40A C 0.5104(11) 0.944(2) 0.4550(13) 0.043(3) Uani 0.527(6) 1 d . . P A 2
C41A C 0.4259(13) 1.047(2) 0.3863(15) 0.050(3) Uani 0.527(6) 1 d . . P A 2
C42A C 0.3956(11) 0.931(2) 0.3729(14) 0.049(3) Uani 0.527(6) 1 d . . P A 2
C43A C 0.3211(12) 1.025(2) 0.3042(17) 0.064(4) Uani 0.527(6) 1 d . . P A 2
H43A H 0.283399 1.021905 0.276146 0.077 Uiso 0.527(6) 1 calc R U P A 2
C44A C 0.3489(15) 1.132(4) 0.312(2) 0.067(4) Uani 0.527(6) 1 d . . P A 2
H44A H 0.331163 1.201121 0.286983 0.081 Uiso 0.527(6) 1 calc R 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
Y1 O3 2.287(8) . ?
Y1 O2 2.294(8) . ?
Y1 O6 2.302(7) . ?
Y1 O5 2.309(7) . ?
Y1 O1 2.315(6) . ?
Y1 O4 2.322(10) . ?
Y1 N1 2.37(3) . ?
Y1 N2 2.44(2) . ?
Y1 N2A 2.64(2) . ?
Y1 N1A 2.68(3) . ?
F1 C1 1.306(13) . ?
F2 C1 1.327(13) . ?
F3 C1 1.342(16) . ?
F4 C11 1.34(2) . ?
F5 C11 1.31(2) . ?
F6 C11 1.33(2) . ?
F7 C21 1.363(15) . ?
F8 C21 1.278(15) . ?
F9 C21 1.337(15) . ?
N1 C31 1.35(3) . ?
N1 C35 1.36(4) . ?
N2 C36 1.33(3) . ?
N2 C40 1.36(4) . ?
N3 C42 1.31(4) . ?
N3 C43 1.46(5) . ?
N4 C44 1.30(4) . ?
N4 C41 1.34(3) . ?
O1 C2 1.261(12) . ?
O2 C4 1.263(14) . ?
O3 C14 1.254(15) . ?
O4 C12 1.33(2) . ?
O5 C22 1.215(14) . ?
O6 C24 1.253(13) . ?
C1 C2 1.519(12) . ?
C2 C3 1.368(14) . ?
C3 C4 1.402(13) . ?
C3 H3 0.9500 . ?
C4 C5 1.505(15) . ?
C5 C10 1.398(16) . ?
C5 C6 1.405(18) . ?
C6 C7 1.366(16) . ?
C6 H6 0.9500 . ?
C7 C8 1.38(2) . ?
C7 H7 0.9500 . ?
C8 C9 1.38(2) . ?
C8 H8 0.9500 . ?
C9 C10 1.392(18) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 C12 1.53(2) . ?
C12 C13 1.33(2) . ?
C13 C14 1.417(17) . ?
C13 H13 0.9500 . ?
C14 C15 1.47(2) . ?
C15 C20 1.349(18) . ?
C15 C16 1.418(19) . ?
C16 C17 1.44(2) . ?
C16 H16 0.9500 . ?
C17 C18 1.31(2) . ?
C17 H17 0.9500 . ?
C18 C19 1.38(2) . ?
C18 H18 0.9500 . ?
C19 C20 1.40(2) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 C22 1.538(14) . ?
C22 C23 1.406(15) . ?
C23 C24 1.413(14) . ?
C23 H23 0.9500 . ?
C24 C25 1.500(14) . ?
C25 C26 1.382(16) . ?
C25 C30A 1.42(2) . ?
C25 C30 1.52(2) . ?
C26 C27 1.385(15) . ?
C26 H26 0.9500 . ?
C27 C28A 1.38(3) . ?
C27 C28 1.47(3) . ?
C27 H27 0.9500 . ?
C27 H27A 0.9500 . ?
C28 C29 1.39(3) . ?
C28 H28 0.9500 . ?
C29 C30 1.33(3) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 C32 1.36(5) . ?
C31 H31 0.9500 . ?
C32 C33 1.48(3) . ?
C32 H32 0.9500 . ?
C33 C34 1.32(4) . ?
C33 H33 0.9500 . ?
C34 C35 1.38(4) . ?
C34 C42 1.41(3) . ?
C35 C40 1.47(4) . ?
C36 C37 1.35(3) . ?
C36 H36 0.9500 . ?
C37 C38 1.39(5) . ?
C37 H37 0.9500 . ?
C38 C39 1.42(5) . ?
C38 H38 0.9500 . ?
C39 C40 1.38(3) . ?
C39 C41 1.49(4) . ?
C41 C42 1.40(4) . ?
C43 C44 1.24(5) . ?
C43 H43 0.9500 . ?
C44 H44 0.9500 . ?
N1A C31A 1.34(3) . ?
N1A C35A 1.38(3) . ?
N2A C36A 1.29(3) . ?
N2A C40A 1.41(3) . ?
N3A C43A 1.28(3) . ?
N3A C42A 1.36(3) . ?
N4A C41A 1.34(3) . ?
N4A C44A 1.42(4) . ?
C28A C29A 1.36(3) . ?
C28A H28A 0.9500 . ?
C29A C30A 1.41(3) . ?
C29A H29A 0.9500 . ?
C30A H30A 0.9500 . ?
C31A C32A 1.41(4) . ?
C31A H31A 0.9500 . ?
C32A C33A 1.37(3) . ?
C32A H32A 0.9500 . ?
C33A C34A 1.43(3) . ?
C33A H33A 0.9500 . ?
C34A C42A 1.37(3) . ?
C34A C35A 1.42(4) . ?
C35A C40A 1.45(3) . ?
C36A C37A 1.42(3) . ?
C36A H36A 0.9500 . ?
C37A C38A 1.35(5) . ?
C37A H37A 0.9500 . ?
C38A C39A 1.46(3) . ?
C38A H38A 0.9500 . ?
C39A C41A 1.36(4) . ?
C39A C40A 1.42(3) . ?
C41A C42A 1.44(3) . ?
C43A C44A 1.30(5) . ?
C43A H43A 0.9500 . ?
C44A H44A 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 Y1 O2 116.4(4) . . ?
O3 Y1 O6 85.5(3) . . ?
O2 Y1 O6 138.5(2) . . ?
O3 Y1 O5 75.2(3) . . ?
O2 Y1 O5 144.5(3) . . ?
O6 Y1 O5 72.4(3) . . ?
O3 Y1 O1 78.5(3) . . ?
O2 Y1 O1 72.2(3) . . ?
O6 Y1 O1 149.3(3) . . ?
O5 Y1 O1 78.2(3) . . ?
O3 Y1 O4 71.9(3) . . ?
O2 Y1 O4 77.7(4) . . ?
O6 Y1 O4 76.7(3) . . ?
O5 Y1 O4 136.0(3) . . ?
O1 Y1 O4 121.5(3) . . ?
O3 Y1 N1 147.2(7) . . ?
O2 Y1 N1 82.5(9) . . ?
O6 Y1 N1 97.5(8) . . ?
O5 Y1 N1 74.7(8) . . ?
O1 Y1 N1 83.0(7) . . ?
O4 Y1 N1 140.7(7) . . ?
O3 Y1 N2 141.3(6) . . ?
O2 Y1 N2 70.0(6) . . ?
O6 Y1 N2 71.5(5) . . ?
O5 Y1 N2 123.4(6) . . ?
O1 Y1 N2 134.9(5) . . ?
O4 Y1 N2 72.8(6) . . ?
N1 Y1 N2 68.6(8) . . ?
O3 Y1 N2A 154.1(5) . . ?
O2 Y1 N2A 73.1(5) . . ?
O6 Y1 N2A 73.8(5) . . ?
O5 Y1 N2A 111.9(5) . . ?
O1 Y1 N2A 126.9(5) . . ?
O4 Y1 N2A 88.0(6) . . ?
O3 Y1 N1A 140.2(5) . . ?
O2 Y1 N1A 84.6(7) . . ?
O6 Y1 N1A 100.7(7) . . ?
O5 Y1 N1A 69.6(6) . . ?
O1 Y1 N1A 76.7(6) . . ?
O4 Y1 N1A 147.9(6) . . ?
N2A Y1 N1A 61.2(7) . . ?
C31 N1 C35 119(3) . . ?
C31 N1 Y1 121(2) . . ?
C35 N1 Y1 120.2(18) . . ?
C36 N2 C40 114(2) . . ?
C36 N2 Y1 130.1(18) . . ?
C40 N2 Y1 115.8(17) . . ?
C42 N3 C43 109(3) . . ?
C44 N4 C41 118(3) . . ?
C2 O1 Y1 132.6(6) . . ?
C4 O2 Y1 136.0(7) . . ?
C14 O3 Y1 139.2(8) . . ?
C12 O4 Y1 129.1(8) . . ?
C22 O5 Y1 135.7(7) . . ?
C24 O6 Y1 139.0(7) . . ?
F1 C1 F2 109.2(11) . . ?
F1 C1 F3 105.0(10) . . ?
F2 C1 F3 104.8(9) . . ?
F1 C1 C2 112.9(9) . . ?
F2 C1 C2 113.9(9) . . ?
F3 C1 C2 110.3(10) . . ?
O1 C2 C3 129.5(9) . . ?
O1 C2 C1 111.2(9) . . ?
C3 C2 C1 119.4(9) . . ?
C2 C3 C4 121.2(10) . . ?
C2 C3 H3 119.4 . . ?
C4 C3 H3 119.4 . . ?
O2 C4 C3 122.6(11) . . ?
O2 C4 C5 116.9(9) . . ?
C3 C4 C5 120.3(11) . . ?
C10 C5 C6 119.7(11) . . ?
C10 C5 C4 117.6(11) . . ?
C6 C5 C4 122.6(10) . . ?
C7 C6 C5 119.5(12) . . ?
C7 C6 H6 120.2 . . ?
C5 C6 H6 120.2 . . ?
C6 C7 C8 121.5(14) . . ?
C6 C7 H7 119.2 . . ?
C8 C7 H7 119.2 . . ?
C7 C8 C9 119.3(13) . . ?
C7 C8 H8 120.3 . . ?
C9 C8 H8 120.3 . . ?
C8 C9 C10 121.0(12) . . ?
C8 C9 H9 119.5 . . ?
C10 C9 H9 119.5 . . ?
C9 C10 C5 118.9(13) . . ?
C9 C10 H10 120.5 . . ?
C5 C10 H10 120.5 . . ?
F5 C11 F6 100.8(16) . . ?
F5 C11 F4 112.7(16) . . ?
F6 C11 F4 106.6(14) . . ?
F5 C11 C12 109.8(14) . . ?
F6 C11 C12 114.5(17) . . ?
F4 C11 C12 112.0(15) . . ?
O4 C12 C13 129.4(12) . . ?
O4 C12 C11 111.8(16) . . ?
C13 C12 C11 118.7(16) . . ?
C12 C13 C14 122.5(15) . . ?
C12 C13 H13 118.7 . . ?
C14 C13 H13 118.7 . . ?
O3 C14 C13 121.1(15) . . ?
O3 C14 C15 117.6(11) . . ?
C13 C14 C15 121.4(13) . . ?
C20 C15 C16 120.0(14) . . ?
C20 C15 C14 116.5(12) . . ?
C16 C15 C14 123.5(13) . . ?
C15 C16 C17 118.1(15) . . ?
C15 C16 H16 121.0 . . ?
C17 C16 H16 121.0 . . ?
C18 C17 C16 120.6(14) . . ?
C18 C17 H17 119.7 . . ?
C16 C17 H17 119.7 . . ?
C17 C18 C19 120.8(16) . . ?
C17 C18 H18 119.6 . . ?
C19 C18 H18 119.6 . . ?
C18 C19 C20 120.8(15) . . ?
C18 C19 H19 119.6 . . ?
C20 C19 H19 119.6 . . ?
C15 C20 C19 119.5(12) . . ?
C15 C20 H20 120.2 . . ?
C19 C20 H20 120.2 . . ?
F8 C21 F9 111.7(12) . . ?
F8 C21 F7 104.5(11) . . ?
F9 C21 F7 104.7(9) . . ?
F8 C21 C22 116.1(10) . . ?
F9 C21 C22 109.6(10) . . ?
F7 C21 C22 109.5(10) . . ?
O5 C22 C23 127.8(10) . . ?
O5 C22 C21 115.3(9) . . ?
C23 C22 C21 116.8(10) . . ?
C22 C23 C24 121.6(10) . . ?
C22 C23 H23 119.2 . . ?
C24 C23 H23 119.2 . . ?
O6 C24 C23 122.8(9) . . ?
O6 C24 C25 117.1(9) . . ?
C23 C24 C25 120.0(10) . . ?
C26 C25 C30A 117.8(12) . . ?
C26 C25 C24 124.2(10) . . ?
C30A C25 C24 115.3(12) . . ?
C26 C25 C30 118.9(12) . . ?
C24 C25 C30 114.2(12) . . ?
C25 C26 C27 120.7(11) . . ?
C25 C26 H26 119.7 . . ?
C27 C26 H26 119.7 . . ?
C28A C27 C26 118.4(14) . . ?
C26 C27 C28 117.0(13) . . ?
C26 C27 H27 121.5 . . ?
C28 C27 H27 121.5 . . ?
C28A C27 H27A 120.8 . . ?
C26 C27 H27A 120.8 . . ?
C29 C28 C27 119.5(19) . . ?
C29 C28 H28 120.2 . . ?
C27 C28 H28 120.2 . . ?
C30 C29 C28 123(2) . . ?
C30 C29 H29 118.3 . . ?
C28 C29 H29 118.3 . . ?
C29 C30 C25 117.2(19) . . ?
C29 C30 H30 121.4 . . ?
C25 C30 H30 121.4 . . ?
N1 C31 C32 122(3) . . ?
N1 C31 H31 118.8 . . ?
C32 C31 H31 118.8 . . ?
C31 C32 C33 115(3) . . ?
C31 C32 H32 122.3 . . ?
C33 C32 H32 122.3 . . ?
C34 C33 C32 123(3) . . ?
C34 C33 H33 118.5 . . ?
C32 C33 H33 118.5 . . ?
C33 C34 C35 117(2) . . ?
C33 C34 C42 120(3) . . ?
C35 C34 C42 124(3) . . ?
N1 C35 C34 123(3) . . ?
N1 C35 C40 116(2) . . ?
C34 C35 C40 121(2) . . ?
N2 C36 C37 126(3) . . ?
N2 C36 H36 117.1 . . ?
C37 C36 H36 117.1 . . ?
C36 C37 C38 120(3) . . ?
C36 C37 H37 120.0 . . ?
C38 C37 H37 120.0 . . ?
C37 C38 C39 117(3) . . ?
C37 C38 H38 121.5 . . ?
C39 C38 H38 121.5 . . ?
C40 C39 C38 117(3) . . ?
C40 C39 C41 124(3) . . ?
C38 C39 C41 119(2) . . ?
N2 C40 C39 126(3) . . ?
N2 C40 C35 119(2) . . ?
C39 C40 C35 115(3) . . ?
N4 C41 C42 123(3) . . ?
N4 C41 C39 119(2) . . ?
C42 C41 C39 118(2) . . ?
N3 C42 C41 121(3) . . ?
N3 C42 C34 120(3) . . ?
C41 C42 C34 118(3) . . ?
C44 C43 N3 130(3) . . ?
C44 C43 H43 114.9 . . ?
N3 C43 H43 114.9 . . ?
C43 C44 N4 119(3) . . ?
C43 C44 H44 120.7 . . ?
N4 C44 H44 120.7 . . ?
C31A N1A C35A 114(3) . . ?
C31A N1A Y1 123(2) . . ?
C35A N1A Y1 122.7(15) . . ?
C36A N2A C40A 115(2) . . ?
C36A N2A Y1 122.4(18) . . ?
C40A N2A Y1 122.4(14) . . ?
C43A N3A C42A 117(2) . . ?
C41A N4A C44A 113(3) . . ?
C29A C28A C27 121.1(19) . . ?
C29A C28A H28A 119.5 . . ?
C27 C28A H28A 119.5 . . ?
C28A C29A C30A 120(2) . . ?
C28A C29A H29A 120.0 . . ?
C30A C29A H29A 120.0 . . ?
C29A C30A C25 118.3(19) . . ?
C29A C30A H30A 120.9 . . ?
C25 C30A H30A 120.9 . . ?
N1A C31A C32A 126(3) . . ?
N1A C31A H31A 117.1 . . ?
C32A C31A H31A 117.1 . . ?
C33A C32A C31A 116(2) . . ?
C33A C32A H32A 121.8 . . ?
C31A C32A H32A 121.8 . . ?
C32A C33A C34A 124(2) . . ?
C32A C33A H33A 118.2 . . ?
C34A C33A H33A 118.2 . . ?
C42A C34A C35A 126(2) . . ?
C42A C34A C33A 122(2) . . ?
C35A C34A C33A 112(2) . . ?
N1A C35A C34A 127(2) . . ?
N1A C35A C40A 117(2) . . ?
C34A C35A C40A 116(2) . . ?
N2A C36A C37A 126(2) . . ?
N2A C36A H36A 117.2 . . ?
C37A C36A H36A 117.2 . . ?
C38A C37A C36A 118(3) . . ?
C38A C37A H37A 121.1 . . ?
C36A C37A H37A 121.1 . . ?
C37A C38A C39A 122(2) . . ?
C37A C38A H38A 118.9 . . ?
C39A C38A H38A 118.9 . . ?
C41A C39A C40A 124(2) . . ?
C41A C39A C38A 123(2) . . ?
C40A C39A C38A 113(2) . . ?
N2A C40A C39A 126(2) . . ?
N2A C40A C35A 116.9(19) . . ?
C39A C40A C35A 117(2) . . ?
N4A C41A C39A 120(3) . . ?
N4A C41A C42A 121(3) . . ?
C39A C41A C42A 119(2) . . ?
N3A C42A C34A 122(2) . . ?
N3A C42A C41A 121(2) . . ?
C34A C42A C41A 117(2) . . ?
N3A C43A C44A 124(3) . . ?
N3A C43A H43A 118.1 . . ?
C44A C43A H43A 118.1 . . ?
C43A C44A N4A 124(3) . . ?
C43A C44A H44A 117.9 . . ?
N4A C44A H44A 117.9 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Y1 O1 C2 C3 -8.8(18) . . . . ?
Y1 O1 C2 C1 172.1(7) . . . . ?
F1 C1 C2 O1 53.7(14) . . . . ?
F2 C1 C2 O1 179.1(10) . . . . ?
F3 C1 C2 O1 -63.4(12) . . . . ?
F1 C1 C2 C3 -125.5(12) . . . . ?
F2 C1 C2 C3 -0.2(17) . . . . ?
F3 C1 C2 C3 117.4(12) . . . . ?
O1 C2 C3 C4 -2(2) . . . . ?
C1 C2 C3 C4 177.1(11) . . . . ?
Y1 O2 C4 C3 30(2) . . . . ?
Y1 O2 C4 C5 -153.6(10) . . . . ?
C2 C3 C4 O2 -7(2) . . . . ?
C2 C3 C4 C5 176.0(11) . . . . ?
O2 C4 C5 C10 -7.2(19) . . . . ?
C3 C4 C5 C10 169.6(12) . . . . ?
O2 C4 C5 C6 170.1(12) . . . . ?
C3 C4 C5 C6 -13(2) . . . . ?
C10 C5 C6 C7 0(2) . . . . ?
C4 C5 C6 C7 -177.5(13) . . . . ?
C5 C6 C7 C8 0(2) . . . . ?
C6 C7 C8 C9 0(2) . . . . ?
C7 C8 C9 C10 -1(2) . . . . ?
C8 C9 C10 C5 1(2) . . . . ?
C6 C5 C10 C9 0(2) . . . . ?
C4 C5 C10 C9 177.2(12) . . . . ?
Y1 O4 C12 C13 -22(2) . . . . ?
Y1 O4 C12 C11 154.4(10) . . . . ?
F5 C11 C12 O4 -80(2) . . . . ?
F6 C11 C12 O4 167.7(15) . . . . ?
F4 C11 C12 O4 46.1(19) . . . . ?
F5 C11 C12 C13 97(2) . . . . ?
F6 C11 C12 C13 -15(2) . . . . ?
F4 C11 C12 C13 -136.7(17) . . . . ?
O4 C12 C13 C14 1(3) . . . . ?
C11 C12 C13 C14 -175.7(14) . . . . ?
Y1 O3 C14 C13 18(2) . . . . ?
Y1 O3 C14 C15 -161.0(9) . . . . ?
C12 C13 C14 O3 3(2) . . . . ?
C12 C13 C14 C15 -177.9(14) . . . . ?
O3 C14 C15 C20 20.8(18) . . . . ?
C13 C14 C15 C20 -158.3(14) . . . . ?
O3 C14 C15 C16 -158.6(13) . . . . ?
C13 C14 C15 C16 22(2) . . . . ?
C20 C15 C16 C17 0(2) . . . . ?
C14 C15 C16 C17 178.9(14) . . . . ?
C15 C16 C17 C18 -3(3) . . . . ?
C16 C17 C18 C19 6(3) . . . . ?
C17 C18 C19 C20 -6(3) . . . . ?
C16 C15 C20 C19 1(2) . . . . ?
C14 C15 C20 C19 -178.3(13) . . . . ?
C18 C19 C20 C15 2(2) . . . . ?
Y1 O5 C22 C23 -8(2) . . . . ?
Y1 O5 C22 C21 170.8(8) . . . . ?
F8 C21 C22 O5 164.5(13) . . . . ?
F9 C21 C22 O5 -67.8(14) . . . . ?
F7 C21 C22 O5 46.5(15) . . . . ?
F8 C21 C22 C23 -16(2) . . . . ?
F9 C21 C22 C23 111.6(12) . . . . ?
F7 C21 C22 C23 -134.1(12) . . . . ?
O5 C22 C23 C24 0(2) . . . . ?
C21 C22 C23 C24 -179.2(12) . . . . ?
Y1 O6 C24 C23 3(2) . . . . ?
Y1 O6 C24 C25 -179.2(8) . . . . ?
C22 C23 C24 O6 3(2) . . . . ?
C22 C23 C24 C25 -174.9(12) . . . . ?
O6 C24 C25 C26 -170.4(12) . . . . ?
C23 C24 C25 C26 7(2) . . . . ?
O6 C24 C25 C30A 28(2) . . . . ?
C23 C24 C25 C30A -154.0(16) . . . . ?
O6 C24 C25 C30 -9.2(19) . . . . ?
C23 C24 C25 C30 168.4(15) . . . . ?
C30A C25 C26 C27 -21(2) . . . . ?
C24 C25 C26 C27 178.9(12) . . . . ?
C30 C25 C26 C27 18(2) . . . . ?
C25 C26 C27 C28A 18(2) . . . . ?
C25 C26 C27 C28 -20(2) . . . . ?
C26 C27 C28 C29 15(3) . . . . ?
C27 C28 C29 C30 -9(4) . . . . ?
C28 C29 C30 C25 7(4) . . . . ?
C26 C25 C30 C29 -11(3) . . . . ?
C24 C25 C30 C29 -173.6(19) . . . . ?
C35 N1 C31 C32 1(6) . . . . ?
Y1 N1 C31 C32 -175(3) . . . . ?
N1 C31 C32 C33 0(6) . . . . ?
C31 C32 C33 C34 -2(5) . . . . ?
C32 C33 C34 C35 2(4) . . . . ?
C32 C33 C34 C42 179(3) . . . . ?
C31 N1 C35 C34 -1(5) . . . . ?
Y1 N1 C35 C34 176(2) . . . . ?
C31 N1 C35 C40 177(3) . . . . ?
Y1 N1 C35 C40 -7(4) . . . . ?
C33 C34 C35 N1 0(4) . . . . ?
C42 C34 C35 N1 -177(3) . . . . ?
C33 C34 C35 C40 -178(3) . . . . ?
C42 C34 C35 C40 5(4) . . . . ?
C40 N2 C36 C37 -2(4) . . . . ?
Y1 N2 C36 C37 176(2) . . . . ?
N2 C36 C37 C38 -3(5) . . . . ?
C36 C37 C38 C39 5(5) . . . . ?
C37 C38 C39 C40 -3(4) . . . . ?
C37 C38 C39 C41 177(3) . . . . ?
C36 N2 C40 C39 4(4) . . . . ?
Y1 N2 C40 C39 -174(2) . . . . ?
C36 N2 C40 C35 -176(2) . . . . ?
Y1 N2 C40 C35 6(3) . . . . ?
C38 C39 C40 N2 -2(4) . . . . ?
C41 C39 C40 N2 179(2) . . . . ?
C38 C39 C40 C35 178(3) . . . . ?
C41 C39 C40 C35 -1(4) . . . . ?
N1 C35 C40 N2 0(4) . . . . ?
C34 C35 C40 N2 178(2) . . . . ?
N1 C35 C40 C39 -180(3) . . . . ?
C34 C35 C40 C39 -2(4) . . . . ?
C44 N4 C41 C42 1(4) . . . . ?
C44 N4 C41 C39 175(3) . . . . ?
C40 C39 C41 N4 -172(3) . . . . ?
C38 C39 C41 N4 8(4) . . . . ?
C40 C39 C41 C42 2(4) . . . . ?
C38 C39 C41 C42 -178(3) . . . . ?
C43 N3 C42 C41 -2(4) . . . . ?
C43 N3 C42 C34 -177(3) . . . . ?
N4 C41 C42 N3 0(5) . . . . ?
C39 C41 C42 N3 -174(3) . . . . ?
N4 C41 C42 C34 175(3) . . . . ?
C39 C41 C42 C34 1(4) . . . . ?
C33 C34 C42 N3 -6(4) . . . . ?
C35 C34 C42 N3 171(3) . . . . ?
C33 C34 C42 C41 179(3) . . . . ?
C35 C34 C42 C41 -4(4) . . . . ?
C42 N3 C43 C44 4(6) . . . . ?
N3 C43 C44 N4 -4(7) . . . . ?
C41 N4 C44 C43 1(5) . . . . ?
C26 C27 C28A C29A -13(3) . . . . ?
C27 C28A C29A C30A 10(4) . . . . ?
C28A C29A C30A C25 -12(4) . . . . ?
C26 C25 C30A C29A 17(3) . . . . ?
C24 C25 C30A C29A 179.5(19) . . . . ?
C35A N1A C31A C32A 4(5) . . . . ?
Y1 N1A C31A C32A -172(3) . . . . ?
N1A C31A C32A C33A -3(5) . . . . ?
C31A C32A C33A C34A 2(4) . . . . ?
C32A C33A C34A C42A 176(3) . . . . ?
C32A C33A C34A C35A -1(4) . . . . ?
C31A N1A C35A C34A -3(5) . . . . ?
Y1 N1A C35A C34A 172(2) . . . . ?
C31A N1A C35A C40A -180(3) . . . . ?
Y1 N1A C35A C40A -4(3) . . . . ?
C42A C34A C35A N1A -175(3) . . . . ?
C33A C34A C35A N1A 2(4) . . . . ?
C42A C34A C35A C40A 2(4) . . . . ?
C33A C34A C35A C40A 179(2) . . . . ?
C40A N2A C36A C37A 3(3) . . . . ?
Y1 N2A C36A C37A -179(2) . . . . ?
N2A C36A C37A C38A -9(4) . . . . ?
C36A C37A C38A C39A 10(4) . . . . ?
C37A C38A C39A C41A -179(3) . . . . ?
C37A C38A C39A C40A -6(3) . . . . ?
C36A N2A C40A C39A 1(3) . . . . ?
Y1 N2A C40A C39A -177.0(17) . . . . ?
C36A N2A C40A C35A -178(2) . . . . ?
Y1 N2A C40A C35A 4(3) . . . . ?
C41A C39A C40A N2A 173(2) . . . . ?
C38A C39A C40A N2A 1(3) . . . . ?
C41A C39A C40A C35A -8(3) . . . . ?
C38A C39A C40A C35A -180(2) . . . . ?
N1A C35A C40A N2A 0(3) . . . . ?
C34A C35A C40A N2A -176(2) . . . . ?
N1A C35A C40A C39A -179(2) . . . . ?
C34A C35A C40A C39A 4(3) . . . . ?
C44A N4A C41A C39A 179(3) . . . . ?
C44A N4A C41A C42A 2(4) . . . . ?
C40A C39A C41A N4A -171(2) . . . . ?
C38A C39A C41A N4A 0(4) . . . . ?
C40A C39A C41A C42A 5(4) . . . . ?
C38A C39A C41A C42A 176(2) . . . . ?
C43A N3A C42A C34A -179(3) . . . . ?
C43A N3A C42A C41A 3(4) . . . . ?
C35A C34A C42A N3A 178(2) . . . . ?
C33A C34A C42A N3A 1(4) . . . . ?
C35A C34A C42A C41A -5(4) . . . . ?
C33A C34A C42A C41A 179(2) . . . . ?
N4A C41A C42A N3A -5(4) . . . . ?
C39A C41A C42A N3A 179(2) . . . . ?
N4A C41A C42A C34A 178(2) . . . . ?
C39A C41A C42A C34A 2(4) . . . . ?
C42A N3A C43A C44A 0(5) . . . . ?
N3A C43A C44A N4A -3(6) . . . . ?
C41A N4A C44A C43A 1(5) . . . . ?

_refine_diff_density_max         1.055
_refine_diff_density_min         -1.472
_refine_diff_density_rms         0.095



