#------------------------------------------------------------------------------
#$Date: 2020-05-04 05:30:00 +0300 (Mon, 04 May 2020) $
#$Revision: 251441 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/47/4134733.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4134733
loop_
_publ_author_name
'Garci, Amine'
'Beldjoudi, Yassine'
'Kodaimati, Mohamad S.'
'Hornick, Jessica E.'
'Nguyen, Minh T.'
'Cetin, M. Mustafa'
'Stern, Charlotte L.'
'Roy, Indranil'
'Weiss, Emily A.'
'Stoddart, J. Fraser'
_publ_section_title
;
 Mechanical-Bond-Induced Exciplex Fluorescence in an Anthracene-Based
 Homo[2]catenane.
;
_journal_issue                   17
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              7956
_journal_page_last               7967
_journal_paper_doi               10.1021/jacs.0c02128
_journal_volume                  142
_journal_year                    2020
_chemical_formula_moiety         'C64 H48 N4, 2(C2 H3 N), 4(F6 P)'
_chemical_formula_sum            'C68 H54 F24 N6 P4'
_chemical_formula_weight         1535.05
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2018-05-24
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.18 svn.r3508 for OlexSys, GUI svn.r5497)
;
_cell_angle_alpha                90
_cell_angle_beta                 94.518(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   41.838(6)
_cell_length_b                   12.6590(19)
_cell_length_c                   29.003(4)
_cell_measurement_reflns_used    9997
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.613
_cell_measurement_theta_min      2.218
_cell_volume                     15313(4)
_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)'
_diffrn_ambient_temperature      100.02
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker Kappa APEX CCD area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'QuazarTM optics'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0435
_diffrn_reflns_av_unetI/netI     0.0386
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       45
_diffrn_reflns_limit_h_min       -46
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            48267
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        23.533
_diffrn_reflns_theta_max         23.533
_diffrn_reflns_theta_min         0.976
_diffrn_source                   microsource
_exptl_absorpt_coefficient_mu    0.199
_exptl_absorpt_correction_T_max  0.7451
_exptl_absorpt_correction_T_min  0.6056
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0886 before and 0.0553 after correction. The Ratio of minimum to maximum transmission is 0.8128. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.332
_exptl_crystal_description       block
_exptl_crystal_F_000             6240
_exptl_crystal_size_max          0.149
_exptl_crystal_size_mid          0.137
_exptl_crystal_size_min          0.096
_refine_diff_density_max         1.131
_refine_diff_density_min         -0.647
_refine_diff_density_rms         0.117
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.573
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     984
_refine_ls_number_reflns         11376
_refine_ls_number_restraints     43
_refine_ls_restrained_S_all      1.586
_refine_ls_R_factor_all          0.1516
_refine_ls_R_factor_gt           0.1223
_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          0.3618
_refine_ls_wR_factor_ref         0.3937
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7806
_reflns_number_total             11376
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja0c02128_si_002.cif
_cod_data_source_block           cx1296
_cod_depositor_comments
'Adding full bibliography for 4134731--4134735.cif.'
_cod_database_code               4134733
_shelx_shelxl_version_number     2018/1
_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.
;
_shelx_estimated_absorpt_t_max   0.981
_shelx_estimated_absorpt_t_min   0.971
_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
 F15-F13 \\sim F15-F14 \\sim F15-F16 \\sim F13-F16 \\sim F13-F17 \\sim F13-F18
\\sim F14-F16 \\sim F17-F18
 with sigma of 0.04
 P3-F15 \\sim P3-F13 \\sim P3-F14 \\sim P3-F16 \\sim P3-F17 \\sim P3-F18
 with sigma of 0.02
3. Others
 Fixed Sof: P2(0.5) F7(0.5) F8(0.5) F9(0.5) F10(0.5) F11(0.5) F12(0.5) P3(0.5)
 F13(0.5) F14(0.5) F15(0.5) F16(0.5) F17(0.5) F18(0.5)
4.a Secondary CH2 refined with riding coordinates:
 C25(H25A,H25B), C32(H32A,H32B), C57(H57A,H57B), C64(H64A,H64B)
4.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C4(H4), C5(H5), C7(H7), C8(H8), C10(H10), C12(H12), C14(H14),
 C15(H15), C17(H17), C19(H19), C21(H21), C22(H22), C23(H23), C24(H24), C27(H27),
  C28(H28), C30(H30), C31(H31), C33(H33), C34(H34), C36(H36), C37(H37),
 C39(H39), C40(H40), C42(H42), C44(H44), C46(H46), C47(H47), C49(H49), C51(H51),
  C53(H53), C54(H54), C55(H55), C56(H56), C59(H59), C60(H60), C62(H62), C63(H63)
4.c Idealised Me refined as rotating group:
 C66(H66A,H66B,H66C), C68(H68A,H68B,H68C)
;
_olex2_date_sample_data_collection 2018-05-22
_olex2_date_sample_submission    2018-05-22
_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 cx1296
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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 0.28868(10) -0.1258(5) 0.65812(16) 0.0628(13) Uani 1 1 d . . . . .
N2 N 0.60022(12) 0.4294(6) 0.8759(2) 0.0814(18) Uani 1 1 d . . . . .
N3 N 0.65942(10) 0.4216(4) 0.68108(17) 0.0631(13) Uani 1 1 d . . . . .
N4 N 0.35557(12) -0.1914(6) 0.47182(17) 0.0764(17) Uani 1 1 d . . . . .
C1 C 0.29291(16) -0.0287(6) 0.6422(2) 0.0725(18) Uani 1 1 d . . . . .
H1 H 0.279252 -0.003621 0.616871 0.087 Uiso 1 1 calc R . . . .
C2 C 0.31649(14) 0.0358(6) 0.6616(2) 0.0682(16) Uani 1 1 d . . . . .
H2 H 0.318843 0.105025 0.649705 0.082 Uiso 1 1 calc R . . . .
C3 C 0.33696(12) 0.0015(5) 0.69839(18) 0.0546(14) Uani 1 1 d . . . . .
C4 C 0.33122(14) -0.0986(5) 0.7149(2) 0.0696(17) Uani 1 1 d . . . . .
H4 H 0.344235 -0.125181 0.740611 0.083 Uiso 1 1 calc R . . . .
C5 C 0.30723(14) -0.1597(5) 0.6948(2) 0.0681(17) Uani 1 1 d . . . . .
H5 H 0.303564 -0.227728 0.707178 0.082 Uiso 1 1 calc R . . . .
C6 C 0.36327(13) 0.0685(5) 0.71841(17) 0.0561(14) Uani 1 1 d . . . . .
C7 C 0.36015(13) 0.1813(5) 0.71689(18) 0.0539(14) Uani 1 1 d . . . . .
H7 H 0.340784 0.212548 0.704121 0.065 Uiso 1 1 calc R . . . .
C8 C 0.38471(12) 0.2434(5) 0.73359(17) 0.0518(13) Uani 1 1 d . . . . .
H8 H 0.382438 0.317950 0.731761 0.062 Uiso 1 1 calc R . . . .
C9 C 0.41390(11) 0.1998(5) 0.75385(17) 0.0489(13) Uani 1 1 d . . . . .
C10 C 0.43910(12) 0.2628(5) 0.77204(17) 0.0522(13) Uani 1 1 d . . . . .
H10 H 0.437052 0.337532 0.770844 0.063 Uiso 1 1 calc R . . . .
C11 C 0.46749(11) 0.2175(4) 0.79213(16) 0.0461(12) Uani 1 1 d . . . . .
C12 C 0.49306(12) 0.2802(5) 0.81066(17) 0.0572(14) Uani 1 1 d . . . . .
H12 H 0.490927 0.354871 0.809654 0.069 Uiso 1 1 calc R . . . .
C13 C 0.52121(11) 0.2367(5) 0.83029(17) 0.0518(14) Uani 1 1 d . . . . .
C14 C 0.52443(13) 0.1267(6) 0.8311(2) 0.0698(18) Uani 1 1 d . . . . .
H14 H 0.543757 0.095978 0.844235 0.084 Uiso 1 1 calc R . . . .
C15 C 0.50009(14) 0.0626(6) 0.8131(2) 0.0757(18) Uani 1 1 d . . . . .
H15 H 0.502736 -0.011898 0.814128 0.091 Uiso 1 1 calc R . . . .
C16 C 0.47088(11) 0.1067(5) 0.79301(18) 0.0574(15) Uani 1 1 d . . . . .
C17 C 0.44548(13) 0.0434(5) 0.7735(2) 0.0623(15) Uani 1 1 d . . . . .
H17 H 0.448003 -0.031208 0.773117 0.075 Uiso 1 1 calc R . . . .
C18 C 0.41680(11) 0.0876(5) 0.75482(18) 0.0528(14) Uani 1 1 d . . . . .
C19 C 0.39119(12) 0.0240(5) 0.73682(18) 0.0578(14) Uani 1 1 d . . . . .
H19 H 0.393319 -0.050752 0.737470 0.069 Uiso 1 1 calc R . . . .
C20 C 0.54793(13) 0.3044(6) 0.84833(19) 0.0641(17) Uani 1 1 d . . . . .
C21 C 0.54823(15) 0.4117(7) 0.8393(3) 0.098(3) Uani 1 1 d . . . . .
H21 H 0.530166 0.443144 0.822759 0.118 Uiso 1 1 calc R . . . .
C22 C 0.57420(17) 0.4743(7) 0.8538(3) 0.107(3) Uani 1 1 d . . . . .
H22 H 0.573659 0.548281 0.848148 0.128 Uiso 1 1 calc R . . . .
C23 C 0.60018(16) 0.3295(9) 0.8858(3) 0.094(3) Uani 1 1 d . . . . .
H23 H 0.618573 0.299403 0.902065 0.113 Uiso 1 1 calc R . . . .
C24 C 0.57460(16) 0.2668(7) 0.8736(2) 0.088(2) Uani 1 1 d . . . . .
H24 H 0.575188 0.194773 0.882833 0.105 Uiso 1 1 calc R . . . .
C25 C 0.62999(15) 0.4969(7) 0.8853(3) 0.099(3) Uani 1 1 d . . . . .
H25A H 0.623966 0.568618 0.895080 0.119 Uiso 1 1 calc R . . . .
H25B H 0.644336 0.465044 0.910259 0.119 Uiso 1 1 calc R . . . .
C26 C 0.64651(13) 0.5028(6) 0.8421(3) 0.077(2) Uani 1 1 d . . . . .
C27 C 0.63839(18) 0.5815(7) 0.8096(3) 0.100(3) Uani 1 1 d . . . . .
H27 H 0.624098 0.635946 0.817224 0.120 Uiso 1 1 calc R . . . .
C28 C 0.65020(17) 0.5829(6) 0.7675(3) 0.091(2) Uani 1 1 d . . . . .
H28 H 0.644023 0.637085 0.745929 0.109 Uiso 1 1 calc R . . . .
C29 C 0.67162(12) 0.5038(5) 0.7558(2) 0.0629(16) Uani 1 1 d . . . . .
C30 C 0.68165(12) 0.4314(5) 0.7900(2) 0.0628(16) Uani 1 1 d . . . . .
H30 H 0.697546 0.380958 0.783680 0.075 Uiso 1 1 calc R . . . .
C31 C 0.66945(13) 0.4301(5) 0.8323(2) 0.0705(18) Uani 1 1 d . . . . .
H31 H 0.676771 0.379326 0.854865 0.085 Uiso 1 1 calc R . . . .
C32 C 0.68187(13) 0.4943(6) 0.7076(2) 0.0760(19) Uani 1 1 d . . . . .
H32A H 0.681503 0.564557 0.692574 0.091 Uiso 1 1 calc R . . . .
H32B H 0.703994 0.466209 0.708391 0.091 Uiso 1 1 calc R . . . .
C33 C 0.66639(12) 0.3229(5) 0.67523(19) 0.0580(15) Uani 1 1 d . . . . .
H33 H 0.687170 0.297930 0.685363 0.070 Uiso 1 1 calc R . . . .
C34 C 0.64406(11) 0.2532(5) 0.65442(17) 0.0513(13) Uani 1 1 d . . . . .
H34 H 0.649555 0.180949 0.650881 0.062 Uiso 1 1 calc R . . . .
C35 C 0.61318(12) 0.2893(5) 0.63850(17) 0.0516(13) Uani 1 1 d . . . . .
C36 C 0.60771(13) 0.3964(5) 0.6441(3) 0.0754(19) Uani 1 1 d . . . . .
H36 H 0.587638 0.425465 0.632913 0.091 Uiso 1 1 calc R . . . .
C37 C 0.63014(15) 0.4598(5) 0.6648(3) 0.080(2) Uani 1 1 d . . . . .
H37 H 0.625580 0.532753 0.668287 0.096 Uiso 1 1 calc R . . . .
C38 C 0.58825(11) 0.2171(5) 0.61996(16) 0.0490(13) Uani 1 1 d . . . . .
C39 C 0.59092(12) 0.1065(5) 0.62784(19) 0.0584(15) Uani 1 1 d . . . . .
H39 H 0.609788 0.079296 0.643956 0.070 Uiso 1 1 calc R . . . .
C40 C 0.56717(13) 0.0390(5) 0.6129(2) 0.0630(16) Uani 1 1 d . . . . .
H40 H 0.569570 -0.034506 0.618888 0.076 Uiso 1 1 calc R . . . .
C41 C 0.53860(12) 0.0771(5) 0.58829(18) 0.0590(15) Uani 1 1 d . . . . .
C42 C 0.51299(13) 0.0087(6) 0.57453(19) 0.0660(16) Uani 1 1 d . . . . .
H42 H 0.514770 -0.064188 0.582088 0.079 Uiso 1 1 calc R . . . .
C43 C 0.48537(13) 0.0450(6) 0.55033(17) 0.0599(16) Uani 1 1 d . . . . .
C44 C 0.45984(13) -0.0209(6) 0.53592(19) 0.0716(18) Uani 1 1 d . . . . .
H44 H 0.461517 -0.094106 0.542864 0.086 Uiso 1 1 calc R . . . .
C45 C 0.43202(14) 0.0159(7) 0.51184(19) 0.075(2) Uani 1 1 d . . . . .
C46 C 0.42999(15) 0.1236(8) 0.5027(2) 0.092(2) Uani 1 1 d . . . . .
H46 H 0.411056 0.149559 0.486321 0.111 Uiso 1 1 calc R . . . .
C47 C 0.45390(15) 0.1953(7) 0.5162(2) 0.089(2) Uani 1 1 d . . . . .
H47 H 0.451367 0.268413 0.509507 0.106 Uiso 1 1 calc R . . . .
C48 C 0.48303(12) 0.1552(6) 0.54079(19) 0.0676(18) Uani 1 1 d . . . . .
C49 C 0.50805(13) 0.2242(6) 0.55474(19) 0.0637(16) Uani 1 1 d . . . . .
H49 H 0.506077 0.297250 0.547661 0.076 Uiso 1 1 calc R . . . .
C50 C 0.53616(12) 0.1863(5) 0.57920(17) 0.0545(14) Uani 1 1 d . . . . .
C51 C 0.56117(12) 0.2533(5) 0.59505(17) 0.0533(13) Uani 1 1 d . . . . .
H51 H 0.559382 0.326654 0.588367 0.064 Uiso 1 1 calc R . . . .
C52 C 0.40620(14) -0.0576(7) 0.49776(19) 0.076(2) Uani 1 1 d . . . . .
C53 C 0.40649(16) -0.1621(8) 0.5079(3) 0.089(2) Uani 1 1 d . . . . .
H53 H 0.424746 -0.190502 0.525118 0.107 Uiso 1 1 calc R . . . .
C54 C 0.38212(16) -0.2274(8) 0.4947(2) 0.096(2) Uani 1 1 d . . . . .
H54 H 0.383924 -0.300547 0.501777 0.115 Uiso 1 1 calc R . . . .
C55 C 0.35418(17) -0.0942(9) 0.4604(3) 0.102(3) Uani 1 1 d . . . . .
H55 H 0.335607 -0.070094 0.442489 0.122 Uiso 1 1 calc R . . . .
C56 C 0.37780(17) -0.0228(8) 0.4723(3) 0.117(4) Uani 1 1 d . . . . .
H56 H 0.375261 0.049336 0.463697 0.140 Uiso 1 1 calc R . . . .
C57 C 0.32650(14) -0.2622(6) 0.46318(19) 0.079(2) Uani 1 1 d . . . . .
H57A H 0.313360 -0.238782 0.435163 0.094 Uiso 1 1 calc R . . . .
H57B H 0.333332 -0.336042 0.458447 0.094 Uiso 1 1 calc R . . . .
C58 C 0.30740(13) -0.2552(5) 0.50470(19) 0.0601(16) Uani 1 1 d . . . . .
C59 C 0.28562(15) -0.1777(5) 0.5077(2) 0.0657(16) Uani 1 1 d . . . . .
H59 H 0.280738 -0.132761 0.481915 0.079 Uiso 1 1 calc R . . . .
C60 C 0.27002(14) -0.1619(5) 0.5482(2) 0.0632(16) Uani 1 1 d . . . . .
H60 H 0.254388 -0.107718 0.549442 0.076 Uiso 1 1 calc R . . . .
C61 C 0.27737(13) -0.2245(5) 0.5858(2) 0.0647(17) Uani 1 1 d . . . . .
C62 C 0.29734(18) -0.3074(7) 0.5824(3) 0.088(2) Uani 1 1 d . . . . .
H62 H 0.301086 -0.354818 0.607591 0.106 Uiso 1 1 calc R . . . .
C63 C 0.31257(17) -0.3233(7) 0.5415(3) 0.091(2) Uani 1 1 d . . . . .
H63 H 0.326583 -0.381812 0.539172 0.109 Uiso 1 1 calc R . . . .
C64 C 0.26448(14) -0.1968(6) 0.6318(2) 0.0699(18) Uani 1 1 d . . . . .
H64A H 0.243627 -0.160030 0.626611 0.084 Uiso 1 1 calc R . . . .
H64B H 0.261223 -0.261933 0.649784 0.084 Uiso 1 1 calc R . . . .
N5 N 0.70369(17) 0.4762(7) 0.5980(3) 0.110(3) Uani 1 1 d . . . . .
C65 C 0.7095(2) 0.5590(11) 0.5956(3) 0.106(3) Uani 1 1 d . . . . .
C66 C 0.7208(3) 0.6801(10) 0.5950(4) 0.144(4) Uani 1 1 d . . . . .
H66A H 0.741412 0.684948 0.581383 0.216 Uiso 1 1 calc GR . . . .
H66B H 0.723036 0.707334 0.626739 0.216 Uiso 1 1 calc GR . . . .
H66C H 0.704723 0.721925 0.576591 0.216 Uiso 1 1 calc GR . . . .
N6 N 0.71008(14) 1.0980(6) 0.6181(2) 0.0894(18) Uani 1 1 d . . . . .
C67 C 0.71540(17) 1.0256(7) 0.6418(3) 0.086(2) Uani 1 1 d . . . . .
C68 C 0.7224(2) 0.9360(7) 0.6731(3) 0.122(3) Uani 1 1 d . . . . .
H68A H 0.725141 0.961548 0.705098 0.182 Uiso 1 1 calc GR . . . .
H68B H 0.742158 0.901210 0.665171 0.182 Uiso 1 1 calc GR . . . .
H68C H 0.704612 0.885569 0.670004 0.182 Uiso 1 1 calc GR . . . .
P1 P 0.75656(3) 0.67650(13) 0.73920(5) 0.0571(5) Uani 1 1 d . . . . .
F1 F 0.75946(7) 0.7908(2) 0.76372(11) 0.0613(9) Uani 1 1 d . . . . .
F2 F 0.75363(7) 0.5618(3) 0.71542(12) 0.0720(10) Uani 1 1 d . . . . .
F3 F 0.72187(7) 0.7074(3) 0.71611(12) 0.0714(10) Uani 1 1 d . . . . .
F4 F 0.74041(7) 0.6306(3) 0.78290(11) 0.0626(9) Uani 1 1 d . . . . .
F5 F 0.79157(7) 0.6455(3) 0.76235(11) 0.0678(9) Uani 1 1 d . . . . .
F6 F 0.77265(8) 0.7223(3) 0.69490(11) 0.0730(10) Uani 1 1 d . . . . .
P2 P 0.31453(13) 0.1962(5) 0.53900(16) 0.1123(17) Uani 0.5 1 d . . P . .
F7 F 0.3065(5) 0.2307(10) 0.5891(4) 0.187(7) Uani 0.5 1 d . . P . .
F8 F 0.3199(3) 0.1673(11) 0.4891(3) 0.148(5) Uani 0.5 1 d . . P . .
F9 F 0.2925(3) 0.1038(9) 0.5466(3) 0.132(4) Uani 0.5 1 d . . P . .
F10 F 0.2815(3) 0.2538(9) 0.5194(3) 0.131(4) Uani 0.5 1 d . . P . .
F11 F 0.3293(3) 0.3194(15) 0.5365(5) 0.212(8) Uani 0.5 1 d . . P . .
F12 F 0.3413(4) 0.1350(18) 0.5607(4) 0.225(9) Uani 0.5 1 d . . P . .
P3 P 0.4207(2) 0.4908(5) 0.4982(2) 0.165(3) Uani 0.5 1 d D . P . .
F13 F 0.4115(4) 0.5603(10) 0.5364(4) 0.240(10) Uani 0.5 1 d D . P . .
F14 F 0.4255(7) 0.4151(13) 0.4565(5) 0.299(14) Uani 0.5 1 d D . P . .
F15 F 0.3993(5) 0.4039(15) 0.5122(9) 0.38(2) Uani 0.5 1 d D . P . .
F16 F 0.3901(6) 0.5301(17) 0.4693(6) 0.338(18) Uani 0.5 1 d D . P . .
F17 F 0.4427(5) 0.5804(14) 0.4831(6) 0.269(11) Uani 0.5 1 d D . P . .
F18 F 0.4497(3) 0.4498(10) 0.5324(4) 0.170(5) Uani 0.5 1 d D . P . .
P4 P 0.43852(11) 0.7983(3) 0.65432(12) 0.1572(15) Uani 1 1 d . . . . .
F19 F 0.4566(2) 0.8607(6) 0.6938(3) 0.211(4) Uani 1 1 d . . . . .
F20 F 0.4185(2) 0.7346(5) 0.6143(2) 0.194(3) Uani 1 1 d . . . . .
F21 F 0.4096(2) 0.7833(5) 0.6859(3) 0.203(4) Uani 1 1 d . . . . .
F22 F 0.4238(2) 0.9067(5) 0.6338(3) 0.194(3) Uani 1 1 d . . . . .
F23 F 0.4682(2) 0.8128(6) 0.6249(3) 0.224(4) Uani 1 1 d . . . . .
F24 F 0.4519(2) 0.6897(5) 0.6733(2) 0.180(3) Uani 1 1 d . . . . .
P5 P 0.63067(6) 0.7969(2) 0.64640(9) 0.1085(9) Uani 1 1 d . . . . .
F25 F 0.6171(2) 0.8833(6) 0.6729(2) 0.207(4) Uani 1 1 d . . . . .
F26 F 0.6469(2) 0.7054(7) 0.6205(3) 0.199(3) Uani 1 1 d . . . . .
F27 F 0.61101(14) 0.7099(6) 0.6661(3) 0.178(3) Uani 1 1 d . . . . .
F28 F 0.60721(17) 0.8156(5) 0.60440(18) 0.154(2) Uani 1 1 d . . . . .
F29 F 0.65215(18) 0.8762(8) 0.6194(3) 0.217(4) Uani 1 1 d . . . . .
F30 F 0.65893(15) 0.7783(5) 0.6841(2) 0.154(2) Uani 1 1 d . . . . .
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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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 C5 119.2(5) . . ?
C1 N1 C64 118.5(5) . . ?
C5 N1 C64 122.2(6) . . ?
C22 N2 C25 118.0(8) . . ?
C23 N2 C22 120.2(7) . . ?
C23 N2 C25 121.6(7) . . ?
C33 N3 C32 121.7(5) . . ?
C33 N3 C37 120.0(5) . . ?
C37 N3 C32 118.2(6) . . ?
C54 N4 C57 120.5(7) . . ?
C55 N4 C54 118.7(6) . . ?
C55 N4 C57 120.6(6) . . ?
N1 C1 H1 119.3 . . ?
N1 C1 C2 121.4(6) . . ?
C2 C1 H1 119.3 . . ?
C1 C2 H2 119.6 . . ?
C1 C2 C3 120.8(6) . . ?
C3 C2 H2 119.6 . . ?
C2 C3 C6 121.4(6) . . ?
C4 C3 C2 116.1(5) . . ?
C4 C3 C6 122.5(5) . . ?
C3 C4 H4 119.5 . . ?
C5 C4 C3 121.0(6) . . ?
C5 C4 H4 119.5 . . ?
N1 C5 C4 121.3(6) . . ?
N1 C5 H5 119.3 . . ?
C4 C5 H5 119.3 . . ?
C7 C6 C3 119.9(5) . . ?
C19 C6 C3 120.4(6) . . ?
C19 C6 C7 119.7(5) . . ?
C6 C7 H7 119.9 . . ?
C8 C7 C6 120.1(5) . . ?
C8 C7 H7 119.9 . . ?
C7 C8 H8 119.1 . . ?
C7 C8 C9 121.7(5) . . ?
C9 C8 H8 119.1 . . ?
C8 C9 C18 117.6(5) . . ?
C10 C9 C8 122.2(5) . . ?
C10 C9 C18 120.2(5) . . ?
C9 C10 H10 119.5 . . ?
C9 C10 C11 120.9(5) . . ?
C11 C10 H10 119.5 . . ?
C10 C11 C12 121.5(5) . . ?
C10 C11 C16 119.7(5) . . ?
C12 C11 C16 118.9(5) . . ?
C11 C12 H12 118.9 . . ?
C13 C12 C11 122.1(6) . . ?
C13 C12 H12 118.9 . . ?
C12 C13 C14 118.7(5) . . ?
C12 C13 C20 120.9(6) . . ?
C14 C13 C20 120.3(5) . . ?
C13 C14 H14 119.5 . . ?
C15 C14 C13 121.0(5) . . ?
C15 C14 H14 119.5 . . ?
C14 C15 H15 119.7 . . ?
C14 C15 C16 120.7(6) . . ?
C16 C15 H15 119.7 . . ?
C11 C16 C15 118.6(5) . . ?
C11 C16 C17 119.1(5) . . ?
C17 C16 C15 122.4(6) . . ?
C16 C17 H17 119.2 . . ?
C18 C17 C16 121.7(5) . . ?
C18 C17 H17 119.2 . . ?
C17 C18 C9 118.5(5) . . ?
C17 C18 C19 121.4(6) . . ?
C19 C18 C9 120.1(5) . . ?
C6 C19 C18 120.7(6) . . ?
C6 C19 H19 119.6 . . ?
C18 C19 H19 119.6 . . ?
C21 C20 C13 121.5(5) . . ?
C24 C20 C13 123.5(7) . . ?
C24 C20 C21 115.0(6) . . ?
C20 C21 H21 119.2 . . ?
C22 C21 C20 121.6(7) . . ?
C22 C21 H21 119.2 . . ?
N2 C22 C21 119.3(8) . . ?
N2 C22 H22 120.4 . . ?
C21 C22 H22 120.4 . . ?
N2 C23 H23 119.1 . . ?
N2 C23 C24 121.8(7) . . ?
C24 C23 H23 119.1 . . ?
C20 C24 H24 119.0 . . ?
C23 C24 C20 121.9(8) . . ?
C23 C24 H24 119.0 . . ?
N2 C25 H25A 110.1 . . ?
N2 C25 H25B 110.1 . . ?
H25A C25 H25B 108.4 . . ?
C26 C25 N2 108.0(5) . . ?
C26 C25 H25A 110.1 . . ?
C26 C25 H25B 110.1 . . ?
C27 C26 C25 120.2(7) . . ?
C31 C26 C25 121.4(8) . . ?
C31 C26 C27 118.3(7) . . ?
C26 C27 H27 118.9 . . ?
C28 C27 C26 122.2(7) . . ?
C28 C27 H27 118.9 . . ?
C27 C28 H28 120.2 . . ?
C27 C28 C29 119.6(8) . . ?
C29 C28 H28 120.2 . . ?
C28 C29 C32 121.1(7) . . ?
C30 C29 C28 117.5(6) . . ?
C30 C29 C32 121.3(5) . . ?
C29 C30 H30 118.8 . . ?
C31 C30 C29 122.3(6) . . ?
C31 C30 H30 118.8 . . ?
C26 C31 H31 120.2 . . ?
C30 C31 C26 119.6(7) . . ?
C30 C31 H31 120.2 . . ?
N3 C32 C29 108.5(5) . . ?
N3 C32 H32A 110.0 . . ?
N3 C32 H32B 110.0 . . ?
C29 C32 H32A 110.0 . . ?
C29 C32 H32B 110.0 . . ?
H32A C32 H32B 108.4 . . ?
N3 C33 H33 119.4 . . ?
N3 C33 C34 121.3(5) . . ?
C34 C33 H33 119.4 . . ?
C33 C34 H34 119.9 . . ?
C33 C34 C35 120.1(5) . . ?
C35 C34 H34 119.9 . . ?
C34 C35 C38 121.8(5) . . ?
C36 C35 C34 115.7(5) . . ?
C36 C35 C38 122.4(5) . . ?
C35 C36 H36 119.3 . . ?
C37 C36 C35 121.4(5) . . ?
C37 C36 H36 119.3 . . ?
N3 C37 H37 119.3 . . ?
C36 C37 N3 121.3(6) . . ?
C36 C37 H37 119.3 . . ?
C39 C38 C35 120.9(4) . . ?
C51 C38 C35 121.4(5) . . ?
C51 C38 C39 117.7(5) . . ?
C38 C39 H39 119.2 . . ?
C40 C39 C38 121.6(5) . . ?
C40 C39 H39 119.2 . . ?
C39 C40 H40 119.7 . . ?
C39 C40 C41 120.7(6) . . ?
C41 C40 H40 119.7 . . ?
C42 C41 C40 121.4(6) . . ?
C50 C41 C40 118.1(5) . . ?
C50 C41 C42 120.5(5) . . ?
C41 C42 H42 119.2 . . ?
C43 C42 C41 121.7(6) . . ?
C43 C42 H42 119.2 . . ?
C42 C43 C44 122.9(7) . . ?
C42 C43 C48 117.8(5) . . ?
C44 C43 C48 119.3(5) . . ?
C43 C44 H44 118.6 . . ?
C45 C44 C43 122.8(7) . . ?
C45 C44 H44 118.6 . . ?
C44 C45 C46 117.4(6) . . ?
C44 C45 C52 120.0(7) . . ?
C46 C45 C52 122.6(6) . . ?
C45 C46 H46 118.1 . . ?
C47 C46 C45 123.9(6) . . ?
C47 C46 H46 118.1 . . ?
C46 C47 H47 121.0 . . ?
C46 C47 C48 117.9(8) . . ?
C48 C47 H47 121.0 . . ?
C43 C48 C47 118.6(6) . . ?
C49 C48 C43 121.2(5) . . ?
C49 C48 C47 120.2(7) . . ?
C48 C49 H49 119.7 . . ?
C48 C49 C50 120.6(6) . . ?
C50 C49 H49 119.7 . . ?
C41 C50 C49 118.3(5) . . ?
C51 C50 C41 119.5(5) . . ?
C51 C50 C49 122.2(6) . . ?
C38 C51 C50 122.4(6) . . ?
C38 C51 H51 118.8 . . ?
C50 C51 H51 118.8 . . ?
C53 C52 C45 124.6(7) . . ?
C53 C52 C56 114.1(7) . . ?
C56 C52 C45 121.3(8) . . ?
C52 C53 H53 118.5 . . ?
C54 C53 C52 123.0(8) . . ?
C54 C53 H53 118.5 . . ?
N4 C54 C53 121.1(9) . . ?
N4 C54 H54 119.5 . . ?
C53 C54 H54 119.5 . . ?
N4 C55 H55 118.1 . . ?
N4 C55 C56 123.8(8) . . ?
C56 C55 H55 118.1 . . ?
C52 C56 H56 120.4 . . ?
C55 C56 C52 119.1(9) . . ?
C55 C56 H56 120.4 . . ?
N4 C57 H57A 110.2 . . ?
N4 C57 H57B 110.2 . . ?
H57A C57 H57B 108.5 . . ?
C58 C57 N4 107.7(5) . . ?
C58 C57 H57A 110.2 . . ?
C58 C57 H57B 110.2 . . ?
C59 C58 C57 120.1(6) . . ?
C59 C58 C63 118.2(6) . . ?
C63 C58 C57 121.7(6) . . ?
C58 C59 H59 119.3 . . ?
C58 C59 C60 121.4(6) . . ?
C60 C59 H59 119.3 . . ?
C59 C60 H60 120.1 . . ?
C61 C60 C59 119.7(6) . . ?
C61 C60 H60 120.1 . . ?
C60 C61 C64 119.7(6) . . ?
C62 C61 C60 119.7(6) . . ?
C62 C61 C64 120.5(6) . . ?
C61 C62 H62 120.1 . . ?
C61 C62 C63 119.9(7) . . ?
C63 C62 H62 120.1 . . ?
C58 C63 C62 120.7(7) . . ?
C58 C63 H63 119.6 . . ?
C62 C63 H63 119.6 . . ?
N1 C64 C61 108.0(4) . . ?
N1 C64 H64A 110.1 . . ?
N1 C64 H64B 110.1 . . ?
C61 C64 H64A 110.1 . . ?
C61 C64 H64B 110.1 . . ?
H64A C64 H64B 108.4 . . ?
N5 C65 C66 175.2(11) . . ?
C65 C66 H66A 109.5 . . ?
C65 C66 H66B 109.5 . . ?
C65 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
N6 C67 C68 178.2(9) . . ?
C67 C68 H68A 109.5 . . ?
C67 C68 H68B 109.5 . . ?
C67 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
F2 P1 F1 179.2(2) . . ?
F2 P1 F5 89.71(19) . . ?
F3 P1 F1 89.98(18) . . ?
F3 P1 F2 90.29(19) . . ?
F3 P1 F5 179.8(2) . . ?
F3 P1 F6 90.0(2) . . ?
F4 P1 F1 89.90(18) . . ?
F4 P1 F2 89.37(18) . . ?
F4 P1 F3 89.69(18) . . ?
F4 P1 F5 90.47(18) . . ?
F4 P1 F6 179.6(2) . . ?
F5 P1 F1 90.02(18) . . ?
F6 P1 F1 90.40(18) . . ?
F6 P1 F2 90.33(19) . . ?
F6 P1 F5 89.82(18) . . ?
F7 P2 F10 87.7(8) . . ?
F7 P2 F11 83.7(9) . . ?
F8 P2 F7 175.4(8) . . ?
F8 P2 F10 87.7(6) . . ?
F8 P2 F11 95.8(9) . . ?
F9 P2 F7 84.4(7) . . ?
F9 P2 F8 95.1(8) . . ?
F9 P2 F10 83.5(7) . . ?
F9 P2 F11 162.1(9) . . ?
F10 P2 F11 82.8(7) . . ?
F12 P2 F7 87.8(8) . . ?
F12 P2 F8 96.7(7) . . ?
F12 P2 F9 89.0(10) . . ?
F12 P2 F10 171.6(9) . . ?
F12 P2 F11 103.8(11) . . ?
F13 P3 F14 172.3(13) . . ?
F13 P3 F15 92.0(9) . . ?
F13 P3 F16 87.9(8) . . ?
F13 P3 F17 88.4(10) . . ?
F13 P3 F18 87.5(8) . . ?
F14 P3 F18 98.4(10) . . ?
F15 P3 F14 82.8(10) . . ?
F15 P3 F16 84.0(12) . . ?
F15 P3 F17 179.3(14) . . ?
F15 P3 F18 91.9(14) . . ?
F16 P3 F14 85.9(10) . . ?
F16 P3 F18 173.7(12) . . ?
F17 P3 F14 96.7(13) . . ?
F17 P3 F16 95.5(13) . . ?
F17 P3 F18 88.6(9) . . ?
F19 P4 F20 177.8(6) . . ?
F19 P4 F21 89.2(4) . . ?
F19 P4 F22 89.4(5) . . ?
F19 P4 F23 88.9(5) . . ?
F19 P4 F24 92.7(5) . . ?
F20 P4 F22 89.9(5) . . ?
F21 P4 F20 88.8(5) . . ?
F21 P4 F22 91.6(5) . . ?
F23 P4 F20 93.2(5) . . ?
F23 P4 F21 177.7(6) . . ?
F23 P4 F22 89.8(4) . . ?
F24 P4 F20 87.9(4) . . ?
F24 P4 F21 87.8(4) . . ?
F24 P4 F22 177.8(5) . . ?
F24 P4 F23 90.9(5) . . ?
F25 P5 F26 176.4(5) . . ?
F25 P5 F27 95.8(6) . . ?
F25 P5 F28 93.0(4) . . ?
F25 P5 F29 92.5(6) . . ?
F25 P5 F30 92.8(4) . . ?
F26 P5 F29 87.0(6) . . ?
F27 P5 F26 84.9(5) . . ?
F27 P5 F28 94.6(4) . . ?
F27 P5 F29 171.2(6) . . ?
F27 P5 F30 91.8(4) . . ?
F28 P5 F26 90.5(4) . . ?
F28 P5 F29 82.1(4) . . ?
F28 P5 F30 171.0(4) . . ?
F30 P5 F26 83.7(4) . . ?
F30 P5 F29 90.8(4) . . ?
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 1.329(8) . ?
N1 C5 1.338(8) . ?
N1 C64 1.515(7) . ?
N2 C22 1.345(9) . ?
N2 C23 1.297(10) . ?
N2 C25 1.517(9) . ?
N3 C32 1.485(7) . ?
N3 C33 1.297(7) . ?
N3 C37 1.366(7) . ?
N4 C54 1.329(9) . ?
N4 C55 1.274(10) . ?
N4 C57 1.516(8) . ?
C1 H1 0.9500 . ?
C1 C2 1.367(8) . ?
C2 H2 0.9500 . ?
C2 C3 1.384(8) . ?
C3 C4 1.382(9) . ?
C3 C6 1.472(8) . ?
C4 H4 0.9500 . ?
C4 C5 1.361(8) . ?
C5 H5 0.9500 . ?
C6 C7 1.434(8) . ?
C6 C19 1.367(7) . ?
C7 H7 0.9500 . ?
C7 C8 1.352(7) . ?
C8 H8 0.9500 . ?
C8 C9 1.424(7) . ?
C9 C10 1.393(7) . ?
C9 C18 1.426(8) . ?
C10 H10 0.9500 . ?
C10 C11 1.404(7) . ?
C11 C12 1.404(8) . ?
C11 C16 1.410(8) . ?
C12 H12 0.9500 . ?
C12 C13 1.381(7) . ?
C13 C14 1.399(9) . ?
C13 C20 1.471(8) . ?
C14 H14 0.9500 . ?
C14 C15 1.372(9) . ?
C15 H15 0.9500 . ?
C15 C16 1.426(8) . ?
C16 C17 1.413(8) . ?
C17 H17 0.9500 . ?
C17 C18 1.394(7) . ?
C18 C19 1.408(7) . ?
C19 H19 0.9500 . ?
C20 C21 1.384(10) . ?
C20 C24 1.371(8) . ?
C21 H21 0.9500 . ?
C21 C22 1.383(10) . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
C23 C24 1.357(10) . ?
C24 H24 0.9500 . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C26 1.478(10) . ?
C26 C27 1.396(11) . ?
C26 C31 1.376(9) . ?
C27 H27 0.9500 . ?
C27 C28 1.352(11) . ?
C28 H28 0.9500 . ?
C28 C29 1.402(9) . ?
C29 C30 1.390(9) . ?
C29 C32 1.501(9) . ?
C30 H30 0.9500 . ?
C30 C31 1.366(8) . ?
C31 H31 0.9500 . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 H33 0.9500 . ?
C33 C34 1.389(8) . ?
C34 H34 0.9500 . ?
C34 C35 1.414(7) . ?
C35 C36 1.386(8) . ?
C35 C38 1.458(7) . ?
C36 H36 0.9500 . ?
C36 C37 1.341(9) . ?
C37 H37 0.9500 . ?
C38 C39 1.421(8) . ?
C38 C51 1.374(7) . ?
C39 H39 0.9500 . ?
C39 C40 1.356(8) . ?
C40 H40 0.9500 . ?
C40 C41 1.427(7) . ?
C41 C42 1.411(8) . ?
C41 C50 1.409(8) . ?
C42 H42 0.9500 . ?
C42 C43 1.383(8) . ?
C43 C44 1.393(8) . ?
C43 C48 1.424(9) . ?
C44 H44 0.9500 . ?
C44 C45 1.389(8) . ?
C45 C46 1.391(11) . ?
C45 C52 1.459(9) . ?
C46 H46 0.9500 . ?
C46 C47 1.383(10) . ?
C47 H47 0.9500 . ?
C47 C48 1.455(8) . ?
C48 C49 1.398(8) . ?
C49 H49 0.9500 . ?
C49 C50 1.409(8) . ?
C50 C51 1.397(7) . ?
C51 H51 0.9500 . ?
C52 C53 1.355(10) . ?
C52 C56 1.419(10) . ?
C53 H53 0.9500 . ?
C53 C54 1.345(10) . ?
C54 H54 0.9500 . ?
C55 H55 0.9500 . ?
C55 C56 1.364(10) . ?
C56 H56 0.9500 . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C57 C58 1.499(8) . ?
C58 C59 1.347(9) . ?
C58 C63 1.375(9) . ?
C59 H59 0.9500 . ?
C59 C60 1.401(8) . ?
C60 H60 0.9500 . ?
C60 C61 1.363(9) . ?
C61 C62 1.349(10) . ?
C61 C64 1.520(8) . ?
C62 H62 0.9500 . ?
C62 C63 1.405(10) . ?
C63 H63 0.9500 . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
N5 C65 1.079(12) . ?
C65 C66 1.604(16) . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
N6 C67 1.157(9) . ?
C67 C68 1.467(12) . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
P1 F1 1.613(3) . ?
P1 F2 1.608(4) . ?
P1 F3 1.598(3) . ?
P1 F4 1.592(3) . ?
P1 F5 1.611(3) . ?
P1 F6 1.605(3) . ?
P2 F7 1.580(14) . ?
P2 F8 1.525(11) . ?
P2 F9 1.516(12) . ?
P2 F10 1.625(11) . ?
P2 F11 1.681(17) . ?
P2 F12 1.462(14) . ?
P3 F13 1.490(10) . ?
P3 F14 1.568(11) . ?
P3 F15 1.495(12) . ?
P3 F16 1.556(12) . ?
P3 F17 1.544(12) . ?
P3 F18 1.593(11) . ?
P4 F19 1.540(9) . ?
P4 F20 1.595(8) . ?
P4 F21 1.587(6) . ?
P4 F22 1.599(8) . ?
P4 F23 1.572(7) . ?
P4 F24 1.569(8) . ?
P5 F25 1.476(6) . ?
P5 F26 1.565(7) . ?
P5 F27 1.513(7) . ?
P5 F28 1.521(5) . ?
P5 F29 1.593(8) . ?
P5 F30 1.563(6) . ?
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 -0.274 747.4 177.4 ?
2 0.145 0.375 0.907 30.1 3.2 ?
3 0.145 0.625 0.407 30.1 3.2 ?
4 0.238 -0.048 -0.051 46.5 4.9 ?
5 0.238 0.048 0.449 46.5 4.9 ?
6 0.262 0.452 0.551 46.5 4.9 ?
7 0.262 0.548 0.051 46.5 4.9 ?
8 0.355 0.125 0.093 30.1 3.2 ?
9 0.355 0.875 0.593 30.1 3.2 ?
10 0.500 0.500 0.132 747.4 177.4 ?
11 0.645 0.125 0.407 30.1 3.2 ?
12 0.645 0.875 0.907 30.1 3.2 ?
13 0.738 0.452 0.949 46.5 4.9 ?
14 0.738 0.548 0.449 46.5 4.9 ?
15 0.762 0.048 0.051 46.5 4.9 ?
16 0.762 -0.048 0.551 46.5 4.9 ?
17 0.855 0.375 0.593 30.1 3.2 ?
18 0.855 0.625 0.093 30.1 3.2 ?
