#------------------------------------------------------------------------------
#$Date: 2023-02-20 13:24:11 +0200 (Mon, 20 Feb 2023) $
#$Revision: 281011 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/62/7246289.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_7246289
loop_
_publ_author_name
'Sun, Jian-Da'
'Liu, Yamin'
'Zhao, Zijian'
'Yu, Shang-Bo'
'Qi, Qiao-Yan'
'Zhou, Wei'
'Wang, Hui'
'Hu, Ke'
'Zhang, Dan-Wei'
'Li, Zhan-Ting'
_publ_section_title
;
 Host--guest binding of tetracationic cyclophanes to photodynamic agents
 inhibits posttreatment phototoxicity and maintains antitumour efficacy
;
_journal_name_full               'RSC Medicinal Chemistry'
_journal_paper_doi               10.1039/D2MD00463A
_journal_year                    2023
_chemical_formula_sum            'C68 H62 F24 N10 P4'
_chemical_formula_weight         1599.15
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2022-08-04 deposited with the CCDC.	2023-02-06 downloaded from the CCDC.
;
_cell_angle_alpha                99.510(2)
_cell_angle_beta                 94.557(2)
_cell_angle_gamma                109.661(2)
_cell_formula_units_Z            1
_cell_length_a                   10.1707(5)
_cell_length_b                   11.4654(6)
_cell_length_c                   17.4938(9)
_cell_measurement_reflns_used    9997
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      54.88
_cell_measurement_theta_min      3.64
_cell_volume                     1874.51(17)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34138
_diffrn_reflns_av_R_equivalents  0.0475
_diffrn_reflns_av_unetI/netI     0.0346
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            33076
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         54.958
_diffrn_reflns_theta_min         4.059
_exptl_absorpt_coefficient_mu    1.221
_exptl_absorpt_correction_T_max  0.751
_exptl_absorpt_correction_T_min  0.616
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.417
_exptl_crystal_description       block
_exptl_crystal_F_000             816
_exptl_crystal_size_max          0.090
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.040
_refine_diff_density_max         0.474
_refine_diff_density_min         -0.304
_refine_diff_density_rms         0.056
_refine_ls_extinction_coef       0.0020(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     537
_refine_ls_number_reflns         7118
_refine_ls_number_restraints     79
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.0666
_refine_ls_R_factor_gt           0.0547
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0907P)²+1.0706P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1537
_refine_ls_wR_factor_ref         0.1640
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5749
_reflns_number_total             7118
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2md00463a2.cif
_cod_data_source_block           ga_210906a_a
_cod_original_cell_volume        1874.50(17)
_cod_database_code               7246289
_shelx_shelxl_version_number     2016/6
_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_min   0.898
_shelx_estimated_absorpt_t_max   0.953
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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
P1 P 0.52199(6) 0.62004(6) 0.20298(4) 0.0434(2) Uani 1 1 d . . . . .
P2 P 0.66838(7) 0.96183(7) 0.83868(4) 0.0452(2) Uani 1 1 d D . . . .
F1 F 0.60346(16) 0.56929(15) 0.13827(10) 0.0598(5) Uani 1 1 d . . . . .
F2 F 0.44144(17) 0.67184(18) 0.26714(9) 0.0627(5) Uani 1 1 d . . . . .
F3 F 0.42204(17) 0.64096(18) 0.13574(9) 0.0631(5) Uani 1 1 d . . . . .
F4 F 0.62147(18) 0.6014(2) 0.27085(11) 0.0719(5) Uani 1 1 d . . . . .
F5 F 0.63183(18) 0.75909(15) 0.20966(10) 0.0616(5) Uani 1 1 d . . . . .
F6 F 0.41312(19) 0.48065(17) 0.19566(12) 0.0726(5) Uani 1 1 d . . . . .
F7 F 0.7603(5) 0.9746(6) 0.77123(19) 0.1019(18) Uani 0.775(5) 1 d . U P A 1
F8 F 0.5788(4) 0.9622(4) 0.91157(19) 0.0824(10) Uani 0.775(5) 1 d . U P A 1
F9 F 0.7409(4) 0.8789(4) 0.8759(3) 0.0897(16) Uani 0.775(5) 1 d . U P A 1
F10 F 0.5941(3) 1.0498(4) 0.8060(3) 0.0845(12) Uani 0.775(5) 1 d . U P A 1
F11 F 0.5420(3) 0.8448(3) 0.7958(3) 0.1179(16) Uani 0.775(5) 1 d . U P A 1
F12 F 0.7886(4) 1.0839(3) 0.8894(2) 0.1063(13) Uani 0.775(5) 1 d . U P A 1
F7' F 0.5773(10) 0.9724(15) 0.7668(7) 0.082(3) Uani 0.225(5) 1 d . U P A 2
F8' F 0.7709(15) 0.9425(16) 0.8969(7) 0.084(4) Uani 0.225(5) 1 d . U P A 2
F9' F 0.5390(10) 0.8887(13) 0.8698(8) 0.074(3) Uani 0.225(5) 1 d . U P A 2
F10' F 0.8011(12) 1.0250(11) 0.8023(8) 0.072(3) Uani 0.225(5) 1 d . U P A 2
F11' F 0.6723(15) 0.8340(10) 0.7829(8) 0.114(5) Uani 0.225(5) 1 d . U P A 2
F12' F 0.6782(17) 1.0882(10) 0.8842(9) 0.124(5) Uani 0.225(5) 1 d D U P A 2
N1 N 0.1580(2) 0.93240(17) 0.83787(10) 0.0342(4) Uani 1 1 d . . . . .
N2 N 0.0479(2) 0.69367(17) 0.18785(10) 0.0328(4) Uani 1 1 d . . . . .
C1 C 0.2720(3) 0.9426(2) 0.80233(14) 0.0398(5) Uani 1 1 d . . . . .
H1 H 0.357522 0.948393 0.831635 0.048 Uiso 1 1 calc R U . . .
C2 C 0.2666(3) 0.9448(2) 0.72380(14) 0.0402(5) Uani 1 1 d . . . . .
H2 H 0.348476 0.953177 0.699354 0.048 Uiso 1 1 calc R U . . .
C3 C 0.1419(2) 0.9349(2) 0.68017(13) 0.0375(5) Uani 1 1 d . . . . .
C4 C 0.0279(3) 0.9313(2) 0.72055(14) 0.0413(5) Uani 1 1 d . . . . .
H4 H -0.057647 0.929492 0.693383 0.050 Uiso 1 1 calc R U . . .
C5 C 0.0384(3) 0.9303(2) 0.79874(14) 0.0396(5) Uani 1 1 d . . . . .
H5 H -0.039743 0.928106 0.825553 0.048 Uiso 1 1 calc R U . . .
C6 C 0.1238(3) 0.9167(3) 0.59388(14) 0.0432(6) Uani 1 1 d . . . . .
C7 C 0.2252(3) 0.9935(2) 0.55292(13) 0.0392(5) Uani 1 1 d . . . . .
C8 C 0.3354(3) 1.1053(2) 0.59149(14) 0.0453(6) Uani 1 1 d . . . . .
H8 H 0.345881 1.130482 0.646837 0.054 Uiso 1 1 calc R U . . .
C9 C 0.4275(3) 1.1783(3) 0.55041(16) 0.0588(8) Uani 1 1 d . . . . .
H9 H 0.501527 1.253243 0.577425 0.071 Uiso 1 1 calc R U . . .
C10 C 0.4131(3) 1.1431(3) 0.46861(16) 0.0597(8) Uani 1 1 d . . . . .
H10 H 0.477855 1.194072 0.440596 0.072 Uiso 1 1 calc R U . . .
C11 C 0.3059(3) 1.0355(3) 0.42877(14) 0.0471(6) Uani 1 1 d . . . . .
H11 H 0.296457 1.013099 0.373314 0.057 Uiso 1 1 calc R U . . .
C12 C 0.2097(2) 0.9577(2) 0.46958(13) 0.0399(5) Uani 1 1 d . . . . .
C13 C 0.0936(3) 0.8470(3) 0.42962(14) 0.0454(6) Uani 1 1 d . . . . .
C14 C -0.0055(3) 0.7827(3) 0.47102(16) 0.0666(9) Uani 1 1 d . . . . .
H14 H -0.086015 0.713455 0.443874 0.080 Uiso 1 1 calc R U . . .
C15 C 0.0100(3) 0.8175(3) 0.55261(16) 0.0658(9) Uani 1 1 d . . . . .
H15 H -0.060183 0.771082 0.579914 0.079 Uiso 1 1 calc R U . . .
C16 C -0.0610(3) 0.7149(2) 0.21835(14) 0.0388(5) Uani 1 1 d . . . . .
H16 H -0.147994 0.694638 0.185633 0.047 Uiso 1 1 calc R U . . .
C17 C -0.0471(3) 0.7655(2) 0.29628(14) 0.0412(5) Uani 1 1 d . . . . .
H17 H -0.125013 0.779495 0.317421 0.049 Uiso 1 1 calc R U . . .
C18 C 0.0797(3) 0.7967(2) 0.34487(13) 0.0397(5) Uani 1 1 d . . . . .
C19 C 0.1899(3) 0.7730(2) 0.31096(14) 0.0420(6) Uani 1 1 d . . . . .
H19 H 0.278214 0.792579 0.342291 0.050 Uiso 1 1 calc R U . . .
C20 C 0.1718(3) 0.7216(2) 0.23276(14) 0.0391(5) Uani 1 1 d . . . . .
H20 H 0.247530 0.705705 0.210166 0.047 Uiso 1 1 calc R U . . .
C21 C 0.0287(3) 0.6328(2) 0.10376(12) 0.0374(5) Uani 1 1 d . . . . .
H21A H 0.119251 0.662989 0.083042 0.045 Uiso 1 1 calc R U . . .
H21B H -0.041293 0.656532 0.073398 0.045 Uiso 1 1 calc R U . . .
C22 C -0.0217(2) 0.4905(2) 0.09443(12) 0.0333(5) Uani 1 1 d . . . . .
C23 C 0.0759(3) 0.4311(2) 0.10115(14) 0.0390(5) Uani 1 1 d . . . . .
H23 H 0.173947 0.479630 0.109537 0.047 Uiso 1 1 calc R U . . .
C24 C 0.0311(3) 0.3019(2) 0.09571(14) 0.0396(5) Uani 1 1 d . . . . .
H24 H 0.098614 0.262081 0.100851 0.047 Uiso 1 1 calc R U . . .
C25 C -0.1118(2) 0.2297(2) 0.08280(12) 0.0349(5) Uani 1 1 d . . . . .
C26 C -0.2087(3) 0.2888(2) 0.07533(14) 0.0411(5) Uani 1 1 d . . . . .
H26 H -0.306769 0.240027 0.066135 0.049 Uiso 1 1 calc R U . . .
C27 C -0.1642(3) 0.4189(2) 0.08114(14) 0.0400(5) Uani 1 1 d . . . . .
H27 H -0.231735 0.458766 0.075986 0.048 Uiso 1 1 calc R U . . .
C28 C -0.1597(3) 0.0893(2) 0.08001(13) 0.0396(5) Uani 1 1 d . . . . .
H28A H -0.256244 0.046995 0.050695 0.048 Uiso 1 1 calc R U . . .
H28B H -0.095849 0.053397 0.052904 0.048 Uiso 1 1 calc R U . . .
C32 C 0.5772(4) 0.6962(4) 0.9830(2) 0.0863(13) Uani 1 1 d . . . . .
H32A H 0.509681 0.719986 1.013104 0.129 Uiso 1 1 calc R U . . .
H32B H 0.552373 0.604221 0.973554 0.129 Uiso 1 1 calc R U . . .
H32C H 0.574435 0.723127 0.932708 0.129 Uiso 1 1 calc R U . . .
C29 C 0.8837(7) 0.3984(5) 0.3014(3) 0.1003(14) Uani 1 1 d . . . . .
C30 C 0.7432(7) 0.3903(5) 0.3061(4) 0.138(2) Uani 1 1 d . . . . .
H30A H 0.729543 0.405100 0.361218 0.207 Uiso 1 1 calc R U . . .
H30B H 0.678587 0.305954 0.279315 0.207 Uiso 1 1 calc R U . . .
H30C H 0.723714 0.454327 0.281025 0.207 Uiso 1 1 calc R U . . .
C34 C 0.3442(6) 0.4124(6) 0.3641(3) 0.128(2) Uani 1 1 d . . . . .
H34A H 0.345550 0.326518 0.359979 0.192 Uiso 1 1 calc R U . . .
H34B H 0.433427 0.467629 0.351774 0.192 Uiso 1 1 calc R U . . .
H34C H 0.265783 0.410787 0.327030 0.192 Uiso 1 1 calc R U . . .
C33 C 0.3264(6) 0.4594(7) 0.4421(4) 0.139(2) Uani 1 1 d . . . . .
C31 C 0.7173(3) 0.7571(2) 1.02639(16) 0.0493(6) Uani 1 1 d . . . . .
N3 N 0.9992(7) 0.4034(6) 0.2986(3) 0.156(2) Uani 1 1 d . . . . .
N4 N 0.8273(3) 0.8057(2) 1.06004(15) 0.0565(6) Uani 1 1 d . . . . .
N5 N 0.3060(8) 0.4942(9) 0.5056(5) 0.218(3) Uani 1 1 d . U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 0.0067 '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 0.0583 0.0400 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2543 0.3332 '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
F6 P1 F4 90.96(11) . . ?
F6 P1 F5 179.42(11) . . ?
F4 P1 F5 89.04(11) . . ?
F6 P1 F2 90.13(10) . . ?
F4 P1 F2 89.42(10) . . ?
F5 P1 F2 90.45(10) . . ?
F6 P1 F3 89.63(11) . . ?
F4 P1 F3 179.01(11) . . ?
F5 P1 F3 90.37(10) . . ?
F2 P1 F3 89.79(9) . . ?
F6 P1 F1 90.37(10) . . ?
F4 P1 F1 90.83(10) . . ?
F5 P1 F1 89.05(9) . . ?
F2 P1 F1 179.44(11) . . ?
F3 P1 F1 89.96(10) . . ?
F8' P2 F12' 95.0(9) . . ?
F8' P2 F9' 95.4(7) . . ?
F12' P2 F9' 94.7(8) . . ?
F8' P2 F10' 84.0(7) . . ?
F12' P2 F10' 90.7(8) . . ?
F9' P2 F10' 174.6(8) . . ?
F8' P2 F7' 169.2(7) . . ?
F12' P2 F7' 92.9(8) . . ?
F9' P2 F7' 91.3(6) . . ?
F10' P2 F7' 88.6(6) . . ?
F11 P2 F7 98.0(3) . . ?
F11 P2 F9 92.4(2) . . ?
F7 P2 F9 93.1(2) . . ?
F11 P2 F12 174.2(2) . . ?
F7 P2 F12 87.7(2) . . ?
F9 P2 F12 88.5(2) . . ?
F11 P2 F10 89.1(2) . . ?
F7 P2 F10 89.6(2) . . ?
F9 P2 F10 176.6(2) . . ?
F12 P2 F10 89.7(2) . . ?
F11 P2 F8 86.4(2) . . ?
F7 P2 F8 174.9(3) . . ?
F9 P2 F8 89.3(2) . . ?
F12 P2 F8 87.9(2) . . ?
F10 P2 F8 87.84(18) . . ?
F8' P2 F11' 85.8(8) . . ?
F12' P2 F11' 172.8(8) . . ?
F9' P2 F11' 92.3(8) . . ?
F10' P2 F11' 82.3(7) . . ?
F7' P2 F11' 85.4(8) . . ?
C5 N1 C1 120.8(2) . . ?
C5 N1 C28 119.4(2) . 2_566 ?
C1 N1 C28 119.6(2) . 2_566 ?
C20 N2 C16 120.97(19) . . ?
C20 N2 C21 119.49(19) . . ?
C16 N2 C21 119.49(19) . . ?
N1 C1 C2 120.6(2) . . ?
N1 C1 H1 119.7 . . ?
C2 C1 H1 119.7 . . ?
C1 C2 C3 120.2(2) . . ?
C1 C2 H2 119.9 . . ?
C3 C2 H2 119.9 . . ?
C2 C3 C4 117.1(2) . . ?
C2 C3 C6 122.3(2) . . ?
C4 C3 C6 120.3(2) . . ?
C5 C4 C3 120.6(2) . . ?
C5 C4 H4 119.7 . . ?
C3 C4 H4 119.7 . . ?
N1 C5 C4 120.5(2) . . ?
N1 C5 H5 119.7 . . ?
C4 C5 H5 119.7 . . ?
C15 C6 C7 119.9(2) . . ?
C15 C6 C3 117.5(2) . . ?
C7 C6 C3 122.5(2) . . ?
C8 C7 C12 118.9(2) . . ?
C8 C7 C6 122.5(2) . . ?
C12 C7 C6 118.6(2) . . ?
C9 C8 C7 120.9(2) . . ?
C9 C8 H8 119.5 . . ?
C7 C8 H8 119.5 . . ?
C8 C9 C10 120.3(3) . . ?
C8 C9 H9 119.8 . . ?
C10 C9 H9 119.8 . . ?
C11 C10 C9 120.4(3) . . ?
C11 C10 H10 119.8 . . ?
C9 C10 H10 119.8 . . ?
C10 C11 C12 120.6(2) . . ?
C10 C11 H11 119.7 . . ?
C12 C11 H11 119.7 . . ?
C11 C12 C7 118.8(2) . . ?
C11 C12 C13 122.0(2) . . ?
C7 C12 C13 119.1(2) . . ?
C14 C13 C12 119.7(2) . . ?
C14 C13 C18 118.3(2) . . ?
C12 C13 C18 122.0(2) . . ?
C13 C14 C15 121.0(3) . . ?
C13 C14 H14 119.5 . . ?
C15 C14 H14 119.5 . . ?
C6 C15 C14 121.4(3) . . ?
C6 C15 H15 119.3 . . ?
C14 C15 H15 119.3 . . ?
N2 C16 C17 120.3(2) . . ?
N2 C16 H16 119.8 . . ?
C17 C16 H16 119.8 . . ?
C16 C17 C18 120.6(2) . . ?
C16 C17 H17 119.7 . . ?
C18 C17 H17 119.7 . . ?
C17 C18 C19 117.3(2) . . ?
C17 C18 C13 120.8(2) . . ?
C19 C18 C13 121.9(2) . . ?
C20 C19 C18 120.4(2) . . ?
C20 C19 H19 119.8 . . ?
C18 C19 H19 119.8 . . ?
N2 C20 C19 120.5(2) . . ?
N2 C20 H20 119.8 . . ?
C19 C20 H20 119.8 . . ?
N2 C21 C22 110.11(17) . . ?
N2 C21 H21A 109.6 . . ?
C22 C21 H21A 109.6 . . ?
N2 C21 H21B 109.6 . . ?
C22 C21 H21B 109.6 . . ?
H21A C21 H21B 108.2 . . ?
C27 C22 C23 119.5(2) . . ?
C27 C22 C21 120.7(2) . . ?
C23 C22 C21 119.8(2) . . ?
C24 C23 C22 120.3(2) . . ?
C24 C23 H23 119.8 . . ?
C22 C23 H23 119.8 . . ?
C23 C24 C25 120.5(2) . . ?
C23 C24 H24 119.8 . . ?
C25 C24 H24 119.8 . . ?
C26 C25 C24 119.1(2) . . ?
C26 C25 C28 120.8(2) . . ?
C24 C25 C28 120.0(2) . . ?
C25 C26 C27 120.6(2) . . ?
C25 C26 H26 119.7 . . ?
C27 C26 H26 119.7 . . ?
C22 C27 C26 120.0(2) . . ?
C22 C27 H27 120.0 . . ?
C26 C27 H27 120.0 . . ?
N1 C28 C25 108.77(17) 2_566 . ?
N1 C28 H28A 109.9 2_566 . ?
C25 C28 H28A 109.9 . . ?
N1 C28 H28B 109.9 2_566 . ?
C25 C28 H28B 109.9 . . ?
H28A C28 H28B 108.3 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
N3 C29 C30 178.7(7) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
N5 C33 C34 177.1(7) . . ?
N4 C31 C32 179.3(3) . . ?
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
P1 F6 1.5860(18) . ?
P1 F4 1.5868(18) . ?
P1 F5 1.5883(17) . ?
P1 F2 1.5928(16) . ?
P1 F3 1.5944(17) . ?
P1 F1 1.6007(16) . ?
P2 F8' 1.495(12) . ?
P2 F12' 1.501(8) . ?
P2 F9' 1.501(8) . ?
P2 F11 1.540(3) . ?
P2 F10' 1.544(11) . ?
P2 F7' 1.548(9) . ?
P2 F7 1.558(3) . ?
P2 F9 1.572(3) . ?
P2 F12 1.584(3) . ?
P2 F10 1.596(3) . ?
P2 F8 1.625(3) . ?
P2 F11' 1.636(10) . ?
N1 C5 1.338(3) . ?
N1 C1 1.339(3) . ?
N1 C28 1.498(3) 2_566 ?
N2 C20 1.340(3) . ?
N2 C16 1.342(3) . ?
N2 C21 1.487(3) . ?
C1 C2 1.375(3) . ?
C1 H1 0.9500 . ?
C2 C3 1.387(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.398(3) . ?
C3 C6 1.477(3) . ?
C4 C5 1.366(3) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C15 1.366(4) . ?
C6 C7 1.438(3) . ?
C7 C8 1.407(3) . ?
C7 C12 1.429(3) . ?
C8 C9 1.368(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.403(4) . ?
C9 H9 0.9500 . ?
C10 C11 1.374(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.413(4) . ?
C11 H11 0.9500 . ?
C12 C13 1.435(3) . ?
C13 C14 1.370(4) . ?
C13 C18 1.477(3) . ?
C14 C15 1.398(4) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C16 C17 1.367(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.389(3) . ?
C17 H17 0.9500 . ?
C18 C19 1.392(3) . ?
C19 C20 1.368(3) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 C22 1.513(3) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C27 1.383(3) . ?
C22 C23 1.387(3) . ?
C23 C24 1.380(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.388(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.381(3) . ?
C25 C28 1.507(3) . ?
C26 C27 1.389(3) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C32 C31 1.441(5) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C29 N3 1.161(7) . ?
C29 C30 1.411(8) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C34 C33 1.432(9) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C33 N5 1.176(9) . ?
C31 N4 1.130(4) . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C5 N1 C1 C2 -3.3(3) . . . . ?
C28 N1 C1 C2 170.9(2) 2_566 . . . ?
N1 C1 C2 C3 -0.8(4) . . . . ?
C1 C2 C3 C4 4.1(4) . . . . ?
C1 C2 C3 C6 -170.2(2) . . . . ?
C2 C3 C4 C5 -3.6(4) . . . . ?
C6 C3 C4 C5 170.8(2) . . . . ?
C1 N1 C5 C4 3.7(4) . . . . ?
C28 N1 C5 C4 -170.4(2) 2_566 . . . ?
C3 C4 C5 N1 -0.2(4) . . . . ?
C2 C3 C6 C15 126.8(3) . . . . ?
C4 C3 C6 C15 -47.3(4) . . . . ?
C2 C3 C6 C7 -49.0(4) . . . . ?
C4 C3 C6 C7 136.9(3) . . . . ?
C15 C6 C7 C8 172.4(3) . . . . ?
C3 C6 C7 C8 -11.8(4) . . . . ?
C15 C6 C7 C12 -4.8(4) . . . . ?
C3 C6 C7 C12 171.0(2) . . . . ?
C12 C7 C8 C9 -0.7(4) . . . . ?
C6 C7 C8 C9 -177.9(3) . . . . ?
C7 C8 C9 C10 0.4(5) . . . . ?
C8 C9 C10 C11 0.4(5) . . . . ?
C9 C10 C11 C12 -0.8(5) . . . . ?
C10 C11 C12 C7 0.4(4) . . . . ?
C10 C11 C12 C13 177.8(3) . . . . ?
C8 C7 C12 C11 0.3(4) . . . . ?
C6 C7 C12 C11 177.6(2) . . . . ?
C8 C7 C12 C13 -177.1(2) . . . . ?
C6 C7 C12 C13 0.2(4) . . . . ?
C11 C12 C13 C14 -172.8(3) . . . . ?
C7 C12 C13 C14 4.5(4) . . . . ?
C11 C12 C13 C18 9.5(4) . . . . ?
C7 C12 C13 C18 -173.2(2) . . . . ?
C12 C13 C14 C15 -4.8(5) . . . . ?
C18 C13 C14 C15 173.0(3) . . . . ?
C7 C6 C15 C14 4.6(5) . . . . ?
C3 C6 C15 C14 -171.3(3) . . . . ?
C13 C14 C15 C6 0.2(6) . . . . ?
C20 N2 C16 C17 -0.1(4) . . . . ?
C21 N2 C16 C17 177.1(2) . . . . ?
N2 C16 C17 C18 0.5(4) . . . . ?
C16 C17 C18 C19 -0.6(4) . . . . ?
C16 C17 C18 C13 -177.8(2) . . . . ?
C14 C13 C18 C17 50.5(4) . . . . ?
C12 C13 C18 C17 -131.7(3) . . . . ?
C14 C13 C18 C19 -126.5(3) . . . . ?
C12 C13 C18 C19 51.3(4) . . . . ?
C17 C18 C19 C20 0.3(4) . . . . ?
C13 C18 C19 C20 177.4(2) . . . . ?
C16 N2 C20 C19 -0.2(4) . . . . ?
C21 N2 C20 C19 -177.4(2) . . . . ?
C18 C19 C20 N2 0.1(4) . . . . ?
C20 N2 C21 C22 87.9(3) . . . . ?
C16 N2 C21 C22 -89.4(2) . . . . ?
N2 C21 C22 C27 91.5(3) . . . . ?
N2 C21 C22 C23 -86.9(3) . . . . ?
C27 C22 C23 C24 -0.9(3) . . . . ?
C21 C22 C23 C24 177.5(2) . . . . ?
C22 C23 C24 C25 0.6(3) . . . . ?
C23 C24 C25 C26 0.1(3) . . . . ?
C23 C24 C25 C28 -177.7(2) . . . . ?
C24 C25 C26 C27 -0.4(4) . . . . ?
C28 C25 C26 C27 177.3(2) . . . . ?
C23 C22 C27 C26 0.6(3) . . . . ?
C21 C22 C27 C26 -177.8(2) . . . . ?
C25 C26 C27 C22 0.1(4) . . . . ?
C26 C25 C28 N1 -95.9(3) . . . 2_566 ?
C24 C25 C28 N1 81.8(3) . . . 2_566 ?
