#------------------------------------------------------------------------------
#$Date: 2021-11-06 20:57:22 +0200 (Sat, 06 Nov 2021) $
#$Revision: 270393 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/90/7129063.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_7129063
loop_
_publ_author_name
'Kalaiselvan, Arumugam'
'Dhamija, Shaina'
'Aswathi, Chakrapani'
'De, Arijit K.'
'Gokulnath, Sabapathi'
_publ_section_title
;
 Planar hexaphyrin-like macrocycles turning into bis-BODIPYs with
 box-shaped structures exhibiting excitonic coupling.
;
_journal_issue                   87
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              11485
_journal_page_last               11488
_journal_paper_doi               10.1039/d1cc04403f
_journal_volume                  57
_journal_year                    2021
_chemical_formula_moiety         'C70 H56 F10 N6'
_chemical_formula_sum            'C70 H56 F10 N6'
_chemical_formula_weight         1171.20
_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_date             2021-02-19
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_audit_update_record
;
2021-03-18 deposited with the CCDC.	2021-10-06 downloaded from the CCDC.
;
_cell_angle_alpha                94.06(4)
_cell_angle_beta                 105.49(5)
_cell_angle_gamma                104.83(3)
_cell_formula_units_Z            2
_cell_length_a                   12.713(7)
_cell_length_b                   16.637(8)
_cell_length_c                   17.026(13)
_cell_measurement_reflns_used    4343
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      18.31
_cell_measurement_theta_min      2.39
_cell_volume                     3317(4)
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_diffrn_ambient_temperature      293.15
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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_reflns_av_R_equivalents  0.1481
_diffrn_reflns_av_unetI/netI     0.1103
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            94101
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        24.996
_diffrn_reflns_theta_max         24.996
_diffrn_reflns_theta_min         1.923
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.089
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.173
_exptl_crystal_description       plate
_exptl_crystal_F_000             1216
_exptl_crystal_recrystallization_method 'Vapour deposition'
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.334
_refine_diff_density_min         -0.286
_refine_diff_density_rms         0.048
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.974
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     840
_refine_ls_number_reflns         11677
_refine_ls_number_restraints     1344
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.1950
_refine_ls_R_factor_gt           0.0727
_refine_ls_shift/su_max          0.013
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1348P)²+0.8176P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1938
_refine_ls_wR_factor_ref         0.2808
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4387
_reflns_number_total             8677
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1cc04403f3.cif
_cod_data_source_block           shelx_CCDC1
_cod_depositor_comments
'Adding full bibliography for 7129062--7129063.cif.'
_cod_database_code               7129063
_shelx_shelxl_version_number     2018/3
_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   0.998
_shelx_estimated_absorpt_t_min   0.982
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C50-C51 \\sim C50-C52A
 with sigma of 0.02
 C50-C52 \\sim C50-C53A
 with sigma of 0.02
 C50-C53 \\sim C50-C50A
 with sigma of 0.02
 C52-C50 \\sim C51A-C50A \\sim C51-C50 \\sim C53A-C50A \\sim C52A-C50A \\sim
C53-C50
 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.004 and sigma
for terminal atoms of 0.01 within 2A
All non-hydrogen atoms restrained to be isotropic: with sigma of 0.01 and sigma
for terminal atoms of 0.02
4. Rigid body (RIGU) restrains
 C50, C51, C52, C53, C50A, C52A, C51A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.01
5. Others
 Sof(C69')=Sof(H69D)=Sof(H69E)=Sof(H69F)=Sof(C70')=Sof(H70D)=Sof(H70E)=
 Sof(H70F)=Sof(C71')=Sof(H71D)=Sof(H71E)=Sof(H71F)=1-FVAR(1)
 Sof(C69)=Sof(H69A)=Sof(H69B)=Sof(H69C)=Sof(C70)=Sof(H70A)=Sof(H70B)=Sof(H70C)=
 Sof(C71)=Sof(H71A)=Sof(H71B)=Sof(H71C)=FVAR(1)
 Sof(C50A)=Sof(C53A)=Sof(H53D)=Sof(H53E)=Sof(H53F)=Sof(C52A)=Sof(H52D)=
 Sof(H52E)=Sof(H52F)=Sof(C51A)=Sof(H51D)=Sof(H51E)=Sof(H51F)=1-FVAR(2)
 Sof(C50)=Sof(C51)=Sof(H51A)=Sof(H51B)=Sof(H51C)=Sof(C52)=Sof(H52A)=Sof(H52B)=
 Sof(H52C)=Sof(C53)=Sof(H53A)=Sof(H53B)=Sof(H53C)=FVAR(2)
6.a Me refined with riding coordinates:
 C2(H2A,H2B,H2C), C3(H3A,H3B,H3C), C4(H4A,H4B,H4C), C38(H38A,H38B,H38C),
 C39(H39A,H39B,H39C), C40(H40A,H40B,H40C), C51(H51A,H51B,H51C), C52(H52A,H52B,
 H52C), C53(H53A,H53B,H53C), C69(H69A,H69B,H69C), C70(H70A,H70B,H70C), C71(H71A,
 H71B,H71C), C69'(H69D,H69E,H69F), C70'(H70D,H70E,H70F), C71'(H71D,H71E,H71F),
 C53A(H53D,H53E,H53F), C52A(H52D,H52E,H52F), C51A(H51D,H51E,H51F)
6.b Aromatic/amide H refined with riding coordinates:
 C6(H6), C10(H10), C14(H14), C16(H16), C19(H19), C20(H20), C30(H30), C31(H31),
 C34(H34), C41(H41), C46(H46), C48(H48), C55(H55), C56(H56), C60(H60), C61(H61),
  N1(H1), N3(H3), N4(H4), N5(H5)
;
_olex2_submission_special_instructions 'No special instructions were received'
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
C1 C 0.1790(5) -0.0443(3) 0.0995(3) 0.0643(13) Uani 1 1 d . U . . .
C2 C 0.0527(5) -0.0784(4) 0.0902(4) 0.097(2) Uani 1 1 d . U . . .
H2A H 0.022505 -0.032651 0.100227 0.145 Uiso 1 1 calc R U . . .
H2B H 0.013559 -0.107619 0.035238 0.145 Uiso 1 1 calc R U . . .
H2C H 0.042198 -0.116442 0.129098 0.145 Uiso 1 1 calc R U . . .
C3 C 0.2246(5) -0.1175(3) 0.0834(3) 0.0879(18) Uani 1 1 d . U . . .
H3A H 0.304480 -0.096850 0.089086 0.132 Uiso 1 1 calc R U . . .
H3B H 0.213516 -0.155367 0.122348 0.132 Uiso 1 1 calc R U . . .
H3C H 0.184877 -0.146544 0.028488 0.132 Uiso 1 1 calc R U . . .
C4 C 0.1927(6) 0.0130(3) 0.0338(3) 0.093(2) Uani 1 1 d . U . . .
H4A H 0.164154 0.059834 0.043010 0.140 Uiso 1 1 calc R U . . .
H4B H 0.271829 0.033190 0.037137 0.140 Uiso 1 1 calc R U . . .
H4C H 0.150669 -0.018274 -0.019949 0.140 Uiso 1 1 calc R U . . .
C5 C 0.2399(4) 0.0023(3) 0.1870(3) 0.0544(10) Uani 1 1 d . U . . .
C6 C 0.2354(4) -0.0393(3) 0.2534(3) 0.0553(11) Uani 1 1 d . U . . .
H6 H 0.196508 -0.096202 0.244998 0.066 Uiso 1 1 calc R U . . .
C7 C 0.2888(4) 0.0032(3) 0.3331(3) 0.0509(10) Uani 1 1 d . U . . .
C8 C 0.3468(4) 0.0891(3) 0.3474(3) 0.0506(10) Uani 1 1 d . U . . .
C9 C 0.3533(4) 0.1339(3) 0.2813(3) 0.0513(10) Uani 1 1 d . U . . .
C10 C 0.2989(4) 0.0874(3) 0.2027(3) 0.0557(11) Uani 1 1 d . U . . .
H10 H 0.302424 0.115420 0.157711 0.067 Uiso 1 1 calc R U . . .
C11 C 0.2998(4) -0.0239(3) 0.4126(3) 0.0521(10) Uani 1 1 d . U . . .
C12 C 0.3659(4) 0.0463(3) 0.4707(3) 0.0512(10) Uani 1 1 d . U . . .
C13 C 0.3978(4) 0.0395(3) 0.5547(3) 0.0521(10) Uani 1 1 d . U . . .
C14 C 0.3552(4) -0.0391(3) 0.5754(3) 0.0558(11) Uani 1 1 d . U . . .
H14 H 0.374572 -0.045052 0.630875 0.067 Uiso 1 1 calc R U . . .
C15 C 0.2859(4) -0.1092(3) 0.5192(3) 0.0562(11) Uani 1 1 d . U . . .
C16 C 0.2607(4) -0.1015(3) 0.4369(3) 0.0566(11) Uani 1 1 d . U . . .
H16 H 0.217574 -0.148134 0.397403 0.068 Uiso 1 1 calc R U . . .
C17 C 0.2384(5) -0.1929(3) 0.5471(3) 0.0638(12) Uani 1 1 d . U . . .
C18 C 0.4712(4) 0.1094(3) 0.6174(3) 0.0523(10) Uani 1 1 d . U . . .
C19 C 0.5138(4) 0.1036(3) 0.7036(3) 0.0583(11) Uani 1 1 d . U . . .
H19 H 0.497370 0.056037 0.728702 0.070 Uiso 1 1 calc R U . . .
C20 C 0.5812(4) 0.1794(3) 0.7400(3) 0.0608(12) Uani 1 1 d . U . . .
H20 H 0.620849 0.194731 0.795819 0.073 Uiso 1 1 calc R U . . .
C21 C 0.5820(4) 0.2332(3) 0.6785(3) 0.0571(11) Uani 1 1 d . U . . .
C22 C 0.6435(4) 0.3155(3) 0.6908(3) 0.0610(11) Uani 1 1 d . U . . .
C23 C 0.7235(5) 0.3489(3) 0.7758(4) 0.0771(13) Uani 1 1 d . U . . .
C24 C 0.8210(7) 0.3260(4) 0.8035(4) 0.0986(16) Uani 1 1 d . U . . .
C25 C 0.8936(7) 0.3527(5) 0.8839(5) 0.1191(18) Uani 1 1 d . U . . .
C26 C 0.8643(8) 0.4017(5) 0.9335(5) 0.1213(19) Uani 1 1 d . U . . .
C27 C 0.7720(8) 0.4271(5) 0.9118(5) 0.1159(18) Uani 1 1 d . U . . .
C28 C 0.6993(7) 0.3996(4) 0.8307(4) 0.0993(16) Uani 1 1 d . U . . .
C29 C 0.6409(4) 0.3733(3) 0.6341(3) 0.0578(11) Uani 1 1 d . U . . .
C30 C 0.5701(5) 0.3715(3) 0.5594(3) 0.0702(13) Uani 1 1 d . U . . .
H30 H 0.508308 0.326232 0.530417 0.084 Uiso 1 1 calc R U . . .
C31 C 0.6033(5) 0.4474(3) 0.5324(3) 0.0703(13) Uani 1 1 d . U . . .
H31 H 0.567378 0.461572 0.482342 0.084 Uiso 1 1 calc R U . . .
C32 C 0.6968(4) 0.4982(3) 0.5904(3) 0.0547(10) Uani 1 1 d . U . . .
C33 C 0.7596(4) 0.5856(3) 0.5994(3) 0.0522(10) Uani 1 1 d . U . . .
C34 C 0.8206(4) 0.6317(3) 0.6766(3) 0.0552(11) Uani 1 1 d . U . . .
H34 H 0.823163 0.603451 0.721987 0.066 Uiso 1 1 calc R U . . .
C35 C 0.8785(4) 0.7176(3) 0.6914(3) 0.0557(11) Uani 1 1 d . U . . .
C36 C 0.9456(5) 0.7607(3) 0.7793(3) 0.0653(13) Uani 1 1 d . U . . .
C38 C 0.8716(6) 0.7426(4) 0.8368(4) 0.100(2) Uani 1 1 d . U . . .
H38A H 0.805922 0.762384 0.817578 0.151 Uiso 1 1 calc R U . . .
H38B H 0.847520 0.683140 0.837546 0.151 Uiso 1 1 calc R U . . .
H38C H 0.914619 0.770927 0.891464 0.151 Uiso 1 1 calc R U . . .
C39 C 1.0484(6) 0.7300(4) 0.8088(4) 0.119(2) Uani 1 1 d . U . . .
H39A H 1.024937 0.669943 0.805323 0.178 Uiso 1 1 calc R U . . .
H39B H 1.097638 0.745568 0.774930 0.178 Uiso 1 1 calc R U . . .
H39C H 1.088484 0.754963 0.864948 0.178 Uiso 1 1 calc R U . . .
C40 C 0.9832(6) 0.8556(3) 0.7849(4) 0.103(2) Uani 1 1 d . U . . .
H40A H 0.917507 0.875473 0.766062 0.155 Uiso 1 1 calc R U . . .
H40B H 1.023304 0.880455 0.841089 0.155 Uiso 1 1 calc R U . . .
H40C H 1.032458 0.871060 0.751071 0.155 Uiso 1 1 calc R U . . .
C41 C 0.8736(4) 0.7603(3) 0.6244(3) 0.0538(11) Uani 1 1 d . U . . .
H41 H 0.909818 0.817672 0.632111 0.065 Uiso 1 1 calc R U . . .
C42 C 0.8150(4) 0.7179(3) 0.5461(3) 0.0506(10) Uani 1 1 d . U . . .
C43 C 0.7600(4) 0.6318(3) 0.5323(3) 0.0519(10) Uani 1 1 d . U . . .
C44 C 0.7417(4) 0.6727(3) 0.4085(3) 0.0534(10) Uani 1 1 d . U . . .
C45 C 0.8020(4) 0.7446(3) 0.4660(3) 0.0524(10) Uani 1 1 d . U . . .
C46 C 0.8423(4) 0.8205(3) 0.4407(3) 0.0556(11) Uani 1 1 d . U . . .
H46 H 0.881878 0.868199 0.479630 0.067 Uiso 1 1 calc R U . . .
C47 C 0.8240(4) 0.8259(3) 0.3579(3) 0.0582(10) Uani 1 1 d . U . . .
C48 C 0.7636(4) 0.7536(3) 0.3018(3) 0.0603(12) Uani 1 1 d . U . . .
H48 H 0.750309 0.757465 0.245941 0.072 Uiso 1 1 calc R U . . .
C49 C 0.7217(4) 0.6757(3) 0.3241(3) 0.0583(11) Uani 1 1 d . U . . .
C50 C 0.8727(6) 0.9068(6) 0.3254(4) 0.0607(12) Uani 0.778(5) 1 d D U P A 1
C54 C 0.6697(5) 0.6013(3) 0.2620(3) 0.0626(11) Uani 1 1 d . U . . .
C55 C 0.6677(5) 0.5995(3) 0.1764(3) 0.0750(13) Uani 1 1 d . U . . .
H55 H 0.694571 0.645238 0.151510 0.090 Uiso 1 1 calc R U . . .
C56 C 0.6202(5) 0.5200(3) 0.1403(3) 0.0739(13) Uani 1 1 d . U . . .
H56 H 0.608407 0.498933 0.085614 0.089 Uiso 1 1 calc R U . . .
C57 C 0.5906(5) 0.4728(3) 0.2036(3) 0.0611(11) Uani 1 1 d . U . . .
C58 C 0.5361(4) 0.3882(3) 0.1910(3) 0.0575(11) Uani 1 1 d . U . . .
C59 C 0.4919(4) 0.3421(3) 0.2485(3) 0.0553(11) Uani 1 1 d . U . . .
C60 C 0.4674(4) 0.3643(3) 0.3190(3) 0.0575(11) Uani 1 1 d . U . . .
H60 H 0.482478 0.419003 0.344764 0.069 Uiso 1 1 calc R U . . .
C61 C 0.4163(4) 0.2917(3) 0.3458(3) 0.0577(11) Uani 1 1 d . U . . .
H61 H 0.391919 0.289166 0.392690 0.069 Uiso 1 1 calc R U . . .
C62 C 0.4079(4) 0.2239(3) 0.2907(3) 0.0524(10) Uani 1 1 d . U . . .
C63 C 0.5184(5) 0.3404(3) 0.1091(3) 0.0633(11) Uani 1 1 d . U . . .
C64 C 0.6046(6) 0.3248(3) 0.0830(4) 0.0769(13) Uani 1 1 d . U . . .
C65 C 0.5861(6) 0.2786(4) 0.0062(4) 0.0835(14) Uani 1 1 d . U . . .
C66 C 0.4786(7) 0.2482(4) -0.0425(4) 0.0892(15) Uani 1 1 d . U . . .
C67 C 0.3906(6) 0.2606(4) -0.0199(4) 0.0844(14) Uani 1 1 d . U . . .
C68 C 0.4109(6) 0.3070(3) 0.0548(3) 0.0715(13) Uani 1 1 d . U . . .
C51 C 0.9396(7) 0.9796(4) 0.3938(4) 0.086(2) Uani 0.778(5) 1 d D U P A 1
H51A H 1.000808 0.964606 0.430600 0.129 Uiso 0.778(5) 1 calc R U P A 1
H51B H 0.970166 1.027944 0.370542 0.129 Uiso 0.778(5) 1 calc R U P A 1
H51C H 0.890239 0.992488 0.423649 0.129 Uiso 0.778(5) 1 calc R U P A 1
C52 C 0.7770(6) 0.9332(4) 0.2687(5) 0.0769(19) Uani 0.778(5) 1 d D U P A 1
H52A H 0.733100 0.887954 0.224649 0.115 Uiso 0.778(5) 1 calc R U P A 1
H52B H 0.728719 0.946337 0.299420 0.115 Uiso 0.778(5) 1 calc R U P A 1
H52C H 0.808646 0.981793 0.246313 0.115 Uiso 0.778(5) 1 calc R U P A 1
C53 C 0.9501(6) 0.8894(4) 0.2760(5) 0.0782(18) Uani 0.778(5) 1 d D U P A 1
H53A H 0.908026 0.843222 0.232535 0.117 Uiso 0.778(5) 1 calc R U P A 1
H53B H 0.977812 0.938488 0.252758 0.117 Uiso 0.778(5) 1 calc R U P A 1
H53C H 1.013286 0.875406 0.311579 0.117 Uiso 0.778(5) 1 calc R U P A 1
C69 C 0.1617(11) -0.2640(7) 0.4716(8) 0.084(3) Uani 0.484(5) 1 d . U P B 1
H69A H 0.100463 -0.245312 0.439496 0.126 Uiso 0.484(5) 1 calc R U P B 1
H69B H 0.207274 -0.275228 0.437764 0.126 Uiso 0.484(5) 1 calc R U P B 1
H69C H 0.130968 -0.314377 0.491982 0.126 Uiso 0.484(5) 1 calc R U P B 1
C70 C 0.3294(11) -0.2243(7) 0.5934(9) 0.083(3) Uani 0.484(5) 1 d . U P B 1
H70A H 0.297088 -0.276716 0.610035 0.125 Uiso 0.484(5) 1 calc R U P B 1
H70B H 0.376036 -0.232892 0.559433 0.125 Uiso 0.484(5) 1 calc R U P B 1
H70C H 0.375132 -0.184202 0.641411 0.125 Uiso 0.484(5) 1 calc R U P B 1
C71 C 0.1568(11) -0.1823(7) 0.5964(8) 0.080(3) Uani 0.484(5) 1 d . U P B 1
H71A H 0.098250 -0.161515 0.563752 0.120 Uiso 0.484(5) 1 calc R U P B 1
H71B H 0.122825 -0.235707 0.610471 0.120 Uiso 0.484(5) 1 calc R U P B 1
H71C H 0.198281 -0.143176 0.645912 0.120 Uiso 0.484(5) 1 calc R U P B 1
C69' C 0.2860(11) -0.1905(7) 0.6436(7) 0.088(3) Uani 0.516(5) 1 d . U P B 2
H69D H 0.367630 -0.176916 0.659387 0.132 Uiso 0.516(5) 1 calc R U P B 2
H69E H 0.263948 -0.148643 0.671925 0.132 Uiso 0.516(5) 1 calc R U P B 2
H69F H 0.255382 -0.244540 0.657888 0.132 Uiso 0.516(5) 1 calc R U P B 2
C70' C 0.1134(9) -0.2138(7) 0.5248(8) 0.079(3) Uani 0.516(5) 1 d . U P B 2
H70D H 0.083946 -0.266274 0.542353 0.119 Uiso 0.516(5) 1 calc R U P B 2
H70E H 0.092187 -0.170253 0.551354 0.119 Uiso 0.516(5) 1 calc R U P B 2
H70F H 0.082678 -0.218531 0.466111 0.119 Uiso 0.516(5) 1 calc R U P B 2
C71' C 0.2747(11) -0.2630(6) 0.5059(8) 0.081(3) Uani 0.516(5) 1 d . U P B 2
H71D H 0.356336 -0.248583 0.520952 0.121 Uiso 0.516(5) 1 calc R U P B 2
H71E H 0.245868 -0.315258 0.524135 0.121 Uiso 0.516(5) 1 calc R U P B 2
H71F H 0.244447 -0.268767 0.447088 0.121 Uiso 0.516(5) 1 calc R U P B 2
N1 N 0.3927(3) 0.1145(2) 0.4308(2) 0.0504(9) Uani 1 1 d . U . . .
H1 H 0.431822 0.164685 0.454282 0.060 Uiso 1 1 calc R U . . .
N2 N 0.5115(3) 0.1868(2) 0.6023(2) 0.0560(10) Uani 1 1 d . U . . .
N3 N 0.7183(3) 0.4521(2) 0.6527(2) 0.0600(10) Uani 1 1 d . U . . .
H3 H 0.773075 0.469925 0.697864 0.072 Uiso 1 1 calc R U . . .
N4 N 0.7146(3) 0.6050(2) 0.4492(2) 0.0539(9) Uani 1 1 d . U . . .
H4 H 0.675732 0.554556 0.426229 0.065 Uiso 1 1 calc R U . . .
N6 N 0.6219(4) 0.5260(2) 0.2775(2) 0.0595(10) Uani 1 1 d . U . . .
N5 N 0.4544(3) 0.2557(2) 0.2321(2) 0.0527(9) Uani 1 1 d . U . . .
H5 H 0.459643 0.225886 0.190632 0.063 Uiso 1 1 calc R U . . .
F1 F 0.6091(5) 0.4252(3) 0.8085(3) 0.1488(17) Uani 1 1 d . U . . .
F2 F 0.7444(6) 0.4762(4) 0.9637(3) 0.209(2) Uani 1 1 d . U . . .
F3 F 0.9337(5) 0.4249(3) 1.0126(3) 0.204(3) Uani 1 1 d . U . . .
F4 F 0.9874(5) 0.3267(3) 0.9052(4) 0.203(3) Uani 1 1 d . U . . .
F5 F 0.8510(3) 0.2750(3) 0.7542(3) 0.1338(15) Uani 1 1 d . U . . .
F6 F 0.7115(3) 0.3527(2) 0.1328(2) 0.1068(12) Uani 1 1 d . U . . .
F7 F 0.6744(4) 0.2649(2) -0.0142(3) 0.1340(15) Uani 1 1 d . U . . .
F8 F 0.4622(4) 0.2033(2) -0.1160(2) 0.1459(17) Uani 1 1 d . U . . .
F9 F 0.2837(4) 0.2289(2) -0.0699(2) 0.1265(14) Uani 1 1 d . U . . .
F10 F 0.3216(3) 0.3199(2) 0.0746(2) 0.0994(11) Uani 1 1 d . U . . .
C50A C 0.874(2) 0.909(2) 0.3272(13) 0.0645(17) Uani 0.222(5) 1 d D U P A 2
C53A C 1.0032(19) 0.9312(15) 0.3590(16) 0.076(3) Uani 0.222(5) 1 d D U P A 2
H53D H 1.028491 0.888226 0.335453 0.114 Uiso 0.222(5) 1 calc R U P A 2
H53E H 1.036207 0.984161 0.343797 0.114 Uiso 0.222(5) 1 calc R U P A 2
H53F H 1.026357 0.935027 0.417983 0.114 Uiso 0.222(5) 1 calc R U P A 2
C52A C 0.839(2) 0.9065(15) 0.2342(14) 0.073(3) Uani 0.222(5) 1 d D U P A 2
H52D H 0.757207 0.892700 0.213607 0.110 Uiso 0.222(5) 1 calc R U P A 2
H52E H 0.871973 0.960513 0.220925 0.110 Uiso 0.222(5) 1 calc R U P A 2
H52F H 0.864514 0.864690 0.209285 0.110 Uiso 0.222(5) 1 calc R U P A 2
C51A C 0.840(2) 0.9793(13) 0.3665(15) 0.071(3) Uani 0.222(5) 1 d D U P A 2
H51D H 0.758235 0.967652 0.347822 0.106 Uiso 0.222(5) 1 calc R U P A 2
H51E H 0.864428 0.982615 0.425392 0.106 Uiso 0.222(5) 1 calc R U P A 2
H51F H 0.874278 1.031749 0.351207 0.106 Uiso 0.222(5) 1 calc R U P A 2
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'
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
C2 C1 C4 108.3(5) . . ?
C2 C1 C5 108.8(4) . . ?
C3 C1 C2 108.5(5) . . ?
C3 C1 C4 108.3(5) . . ?
C3 C1 C5 110.4(4) . . ?
C5 C1 C4 112.4(4) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C1 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
C1 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C6 C5 C1 120.1(4) . . ?
C6 C5 C10 117.7(4) . . ?
C10 C5 C1 122.2(4) . . ?
C5 C6 H6 119.9 . . ?
C5 C6 C7 120.3(4) . . ?
C7 C6 H6 119.9 . . ?
C6 C7 C8 121.0(4) . . ?
C6 C7 C11 132.2(4) . . ?
C8 C7 C11 106.8(4) . . ?
C7 C8 C9 120.5(4) . . ?
N1 C8 C7 108.8(4) . . ?
N1 C8 C9 130.6(4) . . ?
C8 C9 C62 124.1(4) . . ?
C10 C9 C8 115.8(4) . . ?
C10 C9 C62 120.1(4) . . ?
C5 C10 C9 124.7(5) . . ?
C5 C10 H10 117.6 . . ?
C9 C10 H10 117.6 . . ?
C12 C11 C7 106.3(4) . . ?
C12 C11 C16 120.9(4) . . ?
C16 C11 C7 132.8(4) . . ?
C11 C12 C13 120.5(4) . . ?
N1 C12 C11 109.2(4) . . ?
N1 C12 C13 130.3(4) . . ?
C12 C13 C18 122.9(4) . . ?
C14 C13 C12 116.1(4) . . ?
C14 C13 C18 121.0(4) . . ?
C13 C14 H14 117.7 . . ?
C15 C14 C13 124.6(5) . . ?
C15 C14 H14 117.7 . . ?
C14 C15 C17 121.6(4) . . ?
C16 C15 C14 117.8(4) . . ?
C16 C15 C17 120.6(4) . . ?
C11 C16 H16 120.0 . . ?
C15 C16 C11 120.0(4) . . ?
C15 C16 H16 120.0 . . ?
C15 C17 C69 112.3(6) . . ?
C15 C17 C71 109.5(6) . . ?
C15 C17 C69' 112.5(5) . . ?
C15 C17 C71' 109.6(6) . . ?
C70 C17 C15 111.4(6) . . ?
C70 C17 C69 107.1(8) . . ?
C70 C17 C71 112.1(8) . . ?
C71 C17 C69 104.2(8) . . ?
C70' C17 C15 109.7(6) . . ?
C70' C17 C69' 108.2(8) . . ?
C70' C17 C71' 110.4(7) . . ?
C71' C17 C69' 106.4(7) . . ?
C19 C18 C13 124.7(4) . . ?
N2 C18 C13 124.1(4) . . ?
N2 C18 C19 111.1(4) . . ?
C18 C19 H19 126.7 . . ?
C20 C19 C18 106.6(4) . . ?
C20 C19 H19 126.7 . . ?
C19 C20 H20 126.1 . . ?
C19 C20 C21 107.8(4) . . ?
C21 C20 H20 126.1 . . ?
C22 C21 C20 125.9(5) . . ?
C22 C21 N2 125.3(4) . . ?
N2 C21 C20 108.8(4) . . ?
C21 C22 C23 115.6(4) . . ?
C21 C22 C29 128.3(5) . . ?
C29 C22 C23 116.0(4) . . ?
C24 C23 C22 121.5(6) . . ?
C28 C23 C22 121.8(6) . . ?
C28 C23 C24 116.7(7) . . ?
C23 C24 C25 122.4(8) . . ?
F5 C24 C23 121.0(6) . . ?
F5 C24 C25 116.6(8) . . ?
C26 C25 C24 117.3(9) . . ?
C26 C25 F4 124.8(9) . . ?
F4 C25 C24 117.9(9) . . ?
C25 C26 F3 116.7(9) . . ?
C27 C26 C25 124.3(9) . . ?
C27 C26 F3 119.0(9) . . ?
C26 C27 C28 117.9(9) . . ?
C26 C27 F2 122.7(9) . . ?
F2 C27 C28 119.3(9) . . ?
C23 C28 C27 121.4(8) . . ?
F1 C28 C23 120.3(7) . . ?
F1 C28 C27 118.3(8) . . ?
C30 C29 C22 133.0(5) . . ?
C30 C29 N3 105.3(4) . . ?
N3 C29 C22 121.5(4) . . ?
C29 C30 H30 125.4 . . ?
C29 C30 C31 109.2(5) . . ?
C31 C30 H30 125.4 . . ?
C30 C31 H31 125.4 . . ?
C32 C31 C30 109.2(5) . . ?
C32 C31 H31 125.4 . . ?
C31 C32 C33 133.3(5) . . ?
C31 C32 N3 105.0(4) . . ?
N3 C32 C33 121.2(4) . . ?
C34 C33 C32 121.1(4) . . ?
C34 C33 C43 115.0(4) . . ?
C43 C33 C32 123.8(4) . . ?
C33 C34 H34 117.5 . . ?
C33 C34 C35 124.9(5) . . ?
C35 C34 H34 117.5 . . ?
C34 C35 C36 119.9(4) . . ?
C41 C35 C34 117.8(4) . . ?
C41 C35 C36 122.3(4) . . ?
C38 C36 C35 110.6(5) . . ?
C39 C36 C35 109.5(5) . . ?
C39 C36 C38 109.9(5) . . ?
C39 C36 C40 109.3(5) . . ?
C40 C36 C35 111.9(4) . . ?
C40 C36 C38 105.6(5) . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C36 C39 H39A 109.5 . . ?
C36 C39 H39B 109.5 . . ?
C36 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C36 C40 H40A 109.5 . . ?
C36 C40 H40B 109.5 . . ?
C36 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C35 C41 H41 120.0 . . ?
C42 C41 C35 119.9(4) . . ?
C42 C41 H41 120.0 . . ?
C41 C42 C43 121.5(4) . . ?
C41 C42 C45 131.7(4) . . ?
C43 C42 C45 106.7(4) . . ?
C42 C43 C33 120.7(4) . . ?
N4 C43 C33 130.0(4) . . ?
N4 C43 C42 109.3(4) . . ?
C45 C44 C49 120.7(4) . . ?
N4 C44 C45 109.5(4) . . ?
N4 C44 C49 129.8(4) . . ?
C44 C45 C42 106.0(4) . . ?
C46 C45 C42 133.1(4) . . ?
C46 C45 C44 120.7(4) . . ?
C45 C46 H46 119.9 . . ?
C47 C46 C45 120.3(4) . . ?
C47 C46 H46 119.9 . . ?
C46 C47 C48 118.1(4) . . ?
C46 C47 C50 123.2(5) . . ?
C46 C47 C50A 121.8(8) . . ?
C48 C47 C50 118.7(5) . . ?
C48 C47 C50A 120.1(8) . . ?
C47 C48 H48 118.1 . . ?
C47 C48 C49 123.8(5) . . ?
C49 C48 H48 118.1 . . ?
C44 C49 C54 123.0(4) . . ?
C48 C49 C44 116.4(4) . . ?
C48 C49 C54 120.4(4) . . ?
C51 C50 C47 112.7(6) . . ?
C51 C50 C52 107.8(7) . . ?
C51 C50 C53 109.2(7) . . ?
C52 C50 C47 110.2(6) . . ?
C52 C50 C53 108.3(7) . . ?
C53 C50 C47 108.6(6) . . ?
C55 C54 C49 124.3(4) . . ?
N6 C54 C49 124.1(4) . . ?
N6 C54 C55 111.6(4) . . ?
C54 C55 H55 126.6 . . ?
C56 C55 C54 106.9(5) . . ?
C56 C55 H55 126.6 . . ?
C55 C56 H56 127.0 . . ?
C55 C56 C57 106.1(5) . . ?
C57 C56 H56 127.0 . . ?
C58 C57 C56 124.6(4) . . ?
C58 C57 N6 125.3(4) . . ?
N6 C57 C56 110.1(4) . . ?
C57 C58 C59 126.0(4) . . ?
C57 C58 C63 117.2(4) . . ?
C59 C58 C63 116.8(4) . . ?
C60 C59 C58 134.1(4) . . ?
C60 C59 N5 106.3(4) . . ?
N5 C59 C58 119.3(4) . . ?
C59 C60 H60 125.7 . . ?
C59 C60 C61 108.6(4) . . ?
C61 C60 H60 125.7 . . ?
C60 C61 H61 126.0 . . ?
C62 C61 C60 108.0(4) . . ?
C62 C61 H61 126.0 . . ?
C61 C62 C9 133.4(5) . . ?
N5 C62 C9 119.7(4) . . ?
N5 C62 C61 106.7(4) . . ?
C64 C63 C58 123.6(5) . . ?
C64 C63 C68 115.4(5) . . ?
C68 C63 C58 121.1(5) . . ?
C63 C64 C65 122.7(6) . . ?
F6 C64 C63 119.5(5) . . ?
F6 C64 C65 117.8(6) . . ?
C66 C65 C64 117.9(7) . . ?
F7 C65 C64 119.1(6) . . ?
F7 C65 C66 123.0(6) . . ?
C65 C66 F8 117.1(7) . . ?
C67 C66 C65 122.2(6) . . ?
C67 C66 F8 120.7(7) . . ?
C66 C67 C68 119.0(7) . . ?
C66 C67 F9 120.9(6) . . ?
F9 C67 C68 120.2(7) . . ?
C67 C68 C63 122.9(7) . . ?
F10 C68 C63 119.6(5) . . ?
F10 C68 C67 117.5(6) . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C50 C52 H52A 109.5 . . ?
C50 C52 H52B 109.5 . . ?
C50 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C50 C53 H53A 109.5 . . ?
C50 C53 H53B 109.5 . . ?
C50 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C17 C69 H69A 109.5 . . ?
C17 C69 H69B 109.5 . . ?
C17 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C17 C70 H70A 109.5 . . ?
C17 C70 H70B 109.5 . . ?
C17 C70 H70C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C17 C71 H71A 109.5 . . ?
C17 C71 H71B 109.5 . . ?
C17 C71 H71C 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C17 C69' H69D 109.5 . . ?
C17 C69' H69E 109.5 . . ?
C17 C69' H69F 109.5 . . ?
H69D C69' H69E 109.5 . . ?
H69D C69' H69F 109.5 . . ?
H69E C69' H69F 109.5 . . ?
C17 C70' H70D 109.5 . . ?
C17 C70' H70E 109.5 . . ?
C17 C70' H70F 109.5 . . ?
H70D C70' H70E 109.5 . . ?
H70D C70' H70F 109.5 . . ?
H70E C70' H70F 109.5 . . ?
C17 C71' H71D 109.5 . . ?
C17 C71' H71E 109.5 . . ?
C17 C71' H71F 109.5 . . ?
H71D C71' H71E 109.5 . . ?
H71D C71' H71F 109.5 . . ?
H71E C71' H71F 109.5 . . ?
C8 N1 C12 108.9(4) . . ?
C8 N1 H1 125.6 . . ?
C12 N1 H1 125.6 . . ?
C18 N2 C21 105.7(4) . . ?
C29 N3 H3 124.3 . . ?
C32 N3 C29 111.3(4) . . ?
C32 N3 H3 124.3 . . ?
C43 N4 C44 108.5(4) . . ?
C43 N4 H4 125.8 . . ?
C44 N4 H4 125.8 . . ?
C54 N6 C57 105.4(4) . . ?
C59 N5 H5 124.8 . . ?
C62 N5 C59 110.5(4) . . ?
C62 N5 H5 124.8 . . ?
C53A C50A C47 107.8(18) . . ?
C53A C50A C52A 109(2) . . ?
C53A C50A C51A 107(2) . . ?
C52A C50A C47 115.1(19) . . ?
C51A C50A C47 108.5(19) . . ?
C51A C50A C52A 109(2) . . ?
C50A C53A H53D 109.5 . . ?
C50A C53A H53E 109.5 . . ?
C50A C53A H53F 109.5 . . ?
H53D C53A H53E 109.5 . . ?
H53D C53A H53F 109.5 . . ?
H53E C53A H53F 109.5 . . ?
C50A C52A H52D 109.5 . . ?
C50A C52A H52E 109.5 . . ?
C50A C52A H52F 109.5 . . ?
H52D C52A H52E 109.5 . . ?
H52D C52A H52F 109.5 . . ?
H52E C52A H52F 109.5 . . ?
C50A C51A H51D 109.5 . . ?
C50A C51A H51E 109.5 . . ?
C50A C51A H51F 109.5 . . ?
H51D C51A H51E 109.5 . . ?
H51D C51A H51F 109.5 . . ?
H51E C51A H51F 109.5 . . ?
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
C1 C2 1.520(7) . ?
C1 C3 1.515(7) . ?
C1 C4 1.537(7) . ?
C1 C5 1.527(6) . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C5 C6 1.373(6) . ?
C5 C10 1.391(6) . ?
C6 H6 0.9300 . ?
C6 C7 1.388(6) . ?
C7 C8 1.400(6) . ?
C7 C11 1.440(6) . ?
C8 C9 1.402(6) . ?
C8 N1 1.370(5) . ?
C9 C10 1.397(6) . ?
C9 C62 1.458(6) . ?
C10 H10 0.9300 . ?
C11 C12 1.393(6) . ?
C11 C16 1.394(6) . ?
C12 C13 1.399(6) . ?
C12 N1 1.378(5) . ?
C13 C14 1.391(6) . ?
C13 C18 1.449(6) . ?
C14 H14 0.9300 . ?
C14 C15 1.384(6) . ?
C15 C16 1.375(6) . ?
C15 C17 1.530(6) . ?
C16 H16 0.9300 . ?
C17 C69 1.590(12) . ?
C17 C70 1.455(12) . ?
C17 C71 1.533(13) . ?
C17 C69' 1.586(12) . ?
C17 C70' 1.471(11) . ?
C17 C71' 1.550(11) . ?
C18 C19 1.440(6) . ?
C18 N2 1.330(5) . ?
C19 H19 0.9300 . ?
C19 C20 1.328(6) . ?
C20 H20 0.9300 . ?
C20 C21 1.427(6) . ?
C21 C22 1.361(6) . ?
C21 N2 1.401(6) . ?
C22 C23 1.500(7) . ?
C22 C29 1.410(6) . ?
C23 C24 1.364(9) . ?
C23 C28 1.362(9) . ?
C24 C25 1.397(9) . ?
C24 F5 1.342(8) . ?
C25 C26 1.320(11) . ?
C25 F4 1.340(9) . ?
C26 C27 1.317(11) . ?
C26 F3 1.365(8) . ?
C27 C28 1.408(9) . ?
C27 F2 1.335(9) . ?
C28 F1 1.297(8) . ?
C29 C30 1.342(6) . ?
C29 N3 1.379(5) . ?
C30 H30 0.9300 . ?
C30 C31 1.377(6) . ?
C31 H31 0.9300 . ?
C31 C32 1.358(6) . ?
C32 C33 1.443(6) . ?
C32 N3 1.363(5) . ?
C33 C34 1.389(6) . ?
C33 C43 1.421(6) . ?
C34 H34 0.9300 . ?
C34 C35 1.399(6) . ?
C35 C36 1.528(6) . ?
C35 C41 1.382(6) . ?
C36 C38 1.524(8) . ?
C36 C39 1.499(8) . ?
C36 C40 1.517(7) . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C41 H41 0.9300 . ?
C41 C42 1.377(6) . ?
C42 C43 1.395(6) . ?
C42 C45 1.446(6) . ?
C43 N4 1.370(5) . ?
C44 C45 1.393(6) . ?
C44 C49 1.399(6) . ?
C44 N4 1.381(5) . ?
C45 C46 1.380(6) . ?
C46 H46 0.9300 . ?
C46 C47 1.379(6) . ?
C47 C48 1.387(6) . ?
C47 C50 1.537(11) . ?
C47 C50A 1.56(4) . ?
C48 H48 0.9300 . ?
C48 C49 1.390(6) . ?
C49 C54 1.452(6) . ?
C50 C51 1.513(7) . ?
C50 C52 1.520(6) . ?
C50 C53 1.520(7) . ?
C54 C55 1.449(7) . ?
C54 N6 1.323(5) . ?
C55 H55 0.9300 . ?
C55 C56 1.331(6) . ?
C56 H56 0.9300 . ?
C56 C57 1.451(7) . ?
C57 C58 1.373(6) . ?
C57 N6 1.384(6) . ?
C58 C59 1.428(6) . ?
C58 C63 1.486(6) . ?
C59 C60 1.369(6) . ?
C59 N5 1.377(5) . ?
C60 H60 0.9300 . ?
C60 C61 1.388(6) . ?
C61 H61 0.9300 . ?
C61 C62 1.378(6) . ?
C62 N5 1.362(6) . ?
C63 C64 1.362(7) . ?
C63 C68 1.377(7) . ?
C64 C65 1.398(8) . ?
C64 F6 1.337(7) . ?
C65 C66 1.339(8) . ?
C65 F7 1.328(7) . ?
C66 C67 1.333(8) . ?
C66 F8 1.348(7) . ?
C67 C68 1.366(8) . ?
C67 F9 1.343(7) . ?
C68 F10 1.329(6) . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
C53 H53A 0.9600 . ?
C53 H53B 0.9600 . ?
C53 H53C 0.9600 . ?
C69 H69A 0.9600 . ?
C69 H69B 0.9600 . ?
C69 H69C 0.9600 . ?
C70 H70A 0.9600 . ?
C70 H70B 0.9600 . ?
C70 H70C 0.9600 . ?
C71 H71A 0.9600 . ?
C71 H71B 0.9600 . ?
C71 H71C 0.9600 . ?
C69' H69D 0.9600 . ?
C69' H69E 0.9600 . ?
C69' H69F 0.9600 . ?
C70' H70D 0.9600 . ?
C70' H70E 0.9600 . ?
C70' H70F 0.9600 . ?
C71' H71D 0.9600 . ?
C71' H71E 0.9600 . ?
C71' H71F 0.9600 . ?
N1 H1 0.8600 . ?
N3 H3 0.8600 . ?
N4 H4 0.8600 . ?
N5 H5 0.8600 . ?
C50A C53A 1.519(9) . ?
C50A C52A 1.520(9) . ?
C50A C51A 1.519(9) . ?
C53A H53D 0.9600 . ?
C53A H53E 0.9600 . ?
C53A H53F 0.9600 . ?
C52A H52D 0.9600 . ?
C52A H52E 0.9600 . ?
C52A H52F 0.9600 . ?
C51A H51D 0.9600 . ?
C51A H51E 0.9600 . ?
C51A H51F 0.9600 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C30 H30 N2 0.93 2.70 3.157(6) 111.0 . yes
C55 H55 F9 0.93 2.59 3.499(7) 165.7 2_665 yes
N1 H1 N2 0.86 2.41 2.911(6) 117.4 . yes
N4 H4 N6 0.86 2.42 2.914(6) 117.2 . yes
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
C1 C5 C6 C7 -178.7(4) . . . . ?
C1 C5 C10 C9 178.0(5) . . . . ?
C2 C1 C5 C6 59.4(6) . . . . ?
C2 C1 C5 C10 -119.1(5) . . . . ?
C3 C1 C5 C6 -59.6(7) . . . . ?
C3 C1 C5 C10 121.9(5) . . . . ?
C4 C1 C5 C6 179.4(5) . . . . ?
C4 C1 C5 C10 0.9(7) . . . . ?
C5 C6 C7 C8 0.8(7) . . . . ?
C5 C6 C7 C11 -178.7(5) . . . . ?
C6 C5 C10 C9 -0.5(7) . . . . ?
C6 C7 C8 C9 -0.7(7) . . . . ?
C6 C7 C8 N1 -179.0(4) . . . . ?
C6 C7 C11 C12 178.2(5) . . . . ?
C6 C7 C11 C16 -0.2(10) . . . . ?
C7 C8 C9 C10 0.1(7) . . . . ?
C7 C8 C9 C62 177.5(4) . . . . ?
C7 C8 N1 C12 0.3(5) . . . . ?
C7 C11 C12 C13 -176.3(4) . . . . ?
C7 C11 C12 N1 1.6(5) . . . . ?
C7 C11 C16 C15 179.2(5) . . . . ?
C8 C7 C11 C12 -1.3(5) . . . . ?
C8 C7 C11 C16 -179.8(5) . . . . ?
C8 C9 C10 C5 0.6(7) . . . . ?
C8 C9 C62 C61 -35.7(9) . . . . ?
C8 C9 C62 N5 151.4(5) . . . . ?
C9 C8 N1 C12 -177.7(5) . . . . ?
C9 C62 N5 C59 174.4(4) . . . . ?
C10 C5 C6 C7 -0.2(7) . . . . ?
C10 C9 C62 C61 141.6(6) . . . . ?
C10 C9 C62 N5 -31.3(7) . . . . ?
C11 C7 C8 C9 178.9(4) . . . . ?
C11 C7 C8 N1 0.7(5) . . . . ?
C11 C12 C13 C14 -3.0(7) . . . . ?
C11 C12 C13 C18 176.8(4) . . . . ?
C11 C12 N1 C8 -1.2(5) . . . . ?
C12 C11 C16 C15 1.0(7) . . . . ?
C12 C13 C14 C15 0.7(7) . . . . ?
C12 C13 C18 C19 -174.6(5) . . . . ?
C12 C13 C18 N2 2.7(8) . . . . ?
C13 C12 N1 C8 176.4(5) . . . . ?
C13 C14 C15 C16 2.5(8) . . . . ?
C13 C14 C15 C17 -177.5(5) . . . . ?
C13 C18 C19 C20 177.4(5) . . . . ?
C13 C18 N2 C21 -177.4(4) . . . . ?
C14 C13 C18 C19 5.2(7) . . . . ?
C14 C13 C18 N2 -177.4(5) . . . . ?
C14 C15 C16 C11 -3.3(7) . . . . ?
C14 C15 C17 C69 -179.8(7) . . . . ?
C14 C15 C17 C70 -59.6(9) . . . . ?
C14 C15 C17 C71 65.0(8) . . . . ?
C14 C15 C17 C69' -4.9(9) . . . . ?
C14 C15 C17 C70' 115.6(7) . . . . ?
C14 C15 C17 C71' -123.1(7) . . . . ?
C16 C11 C12 C13 2.3(7) . . . . ?
C16 C11 C12 N1 -179.8(4) . . . . ?
C16 C15 C17 C69 0.2(9) . . . . ?
C16 C15 C17 C70 120.4(8) . . . . ?
C16 C15 C17 C71 -115.0(7) . . . . ?
C16 C15 C17 C69' 175.1(7) . . . . ?
C16 C15 C17 C70' -64.4(8) . . . . ?
C16 C15 C17 C71' 56.9(8) . . . . ?
C17 C15 C16 C11 176.8(5) . . . . ?
C18 C13 C14 C15 -179.2(5) . . . . ?
C18 C19 C20 C21 0.0(6) . . . . ?
C19 C18 N2 C21 0.3(5) . . . . ?
C19 C20 C21 C22 -178.0(5) . . . . ?
C19 C20 C21 N2 0.2(6) . . . . ?
C20 C21 C22 C23 4.9(8) . . . . ?
C20 C21 C22 C29 -174.5(5) . . . . ?
C20 C21 N2 C18 -0.3(5) . . . . ?
C21 C22 C23 C24 72.2(7) . . . . ?
C21 C22 C23 C28 -104.1(7) . . . . ?
C21 C22 C29 C30 12.0(10) . . . . ?
C21 C22 C29 N3 -172.1(5) . . . . ?
C22 C21 N2 C18 177.9(5) . . . . ?
C22 C23 C24 C25 -176.4(6) . . . . ?
C22 C23 C24 F5 2.5(9) . . . . ?
C22 C23 C28 C27 176.6(6) . . . . ?
C22 C23 C28 F1 -4.8(10) . . . . ?
C22 C29 C30 C31 176.6(6) . . . . ?
C22 C29 N3 C32 -177.6(5) . . . . ?
C23 C22 C29 C30 -167.4(6) . . . . ?
C23 C22 C29 N3 8.5(8) . . . . ?
C23 C24 C25 C26 0.1(11) . . . . ?
C23 C24 C25 F4 179.9(6) . . . . ?
C24 C23 C28 C27 0.2(10) . . . . ?
C24 C23 C28 F1 178.8(6) . . . . ?
C24 C25 C26 C27 -0.4(13) . . . . ?
C24 C25 C26 F3 177.8(6) . . . . ?
C25 C26 C27 C28 0.6(13) . . . . ?
C25 C26 C27 F2 179.4(7) . . . . ?
C26 C27 C28 C23 -0.5(11) . . . . ?
C26 C27 C28 F1 -179.1(7) . . . . ?
C28 C23 C24 C25 0.0(10) . . . . ?
C28 C23 C24 F5 178.9(6) . . . . ?
C29 C22 C23 C24 -108.4(6) . . . . ?
C29 C22 C23 C28 75.4(7) . . . . ?
C29 C30 C31 C32 0.2(7) . . . . ?
C30 C29 N3 C32 -0.7(6) . . . . ?
C30 C31 C32 C33 -172.3(5) . . . . ?
C30 C31 C32 N3 -0.6(6) . . . . ?
C31 C32 C33 C34 152.9(6) . . . . ?
C31 C32 C33 C43 -23.9(9) . . . . ?
C31 C32 N3 C29 0.8(6) . . . . ?
C32 C33 C34 C35 -176.2(5) . . . . ?
C32 C33 C43 C42 174.7(4) . . . . ?
C32 C33 C43 N4 -7.1(8) . . . . ?
C33 C32 N3 C29 173.7(4) . . . . ?
C33 C34 C35 C36 -178.1(5) . . . . ?
C33 C34 C35 C41 1.0(8) . . . . ?
C33 C43 N4 C44 -177.1(5) . . . . ?
C34 C33 C43 C42 -2.3(7) . . . . ?
C34 C33 C43 N4 175.9(5) . . . . ?
C34 C35 C36 C38 -51.7(7) . . . . ?
C34 C35 C36 C39 69.5(7) . . . . ?
C34 C35 C36 C40 -169.2(5) . . . . ?
C34 C35 C41 C42 -1.3(7) . . . . ?
C35 C41 C42 C43 -0.2(7) . . . . ?
C35 C41 C42 C45 -175.5(5) . . . . ?
C36 C35 C41 C42 177.8(5) . . . . ?
C41 C35 C36 C38 129.2(5) . . . . ?
C41 C35 C36 C39 -109.5(6) . . . . ?
C41 C35 C36 C40 11.8(7) . . . . ?
C41 C42 C43 C33 2.1(7) . . . . ?
C41 C42 C43 N4 -176.5(4) . . . . ?
C41 C42 C45 C44 174.8(5) . . . . ?
C41 C42 C45 C46 -0.6(10) . . . . ?
C42 C43 N4 C44 1.2(5) . . . . ?
C42 C45 C46 C47 174.2(5) . . . . ?
C43 C33 C34 C35 0.8(7) . . . . ?
C43 C42 C45 C44 -1.1(5) . . . . ?
C43 C42 C45 C46 -176.4(5) . . . . ?
C44 C45 C46 C47 -0.6(7) . . . . ?
C44 C49 C54 C55 -167.5(5) . . . . ?
C44 C49 C54 N6 9.9(8) . . . . ?
C45 C42 C43 C33 178.4(4) . . . . ?
C45 C42 C43 N4 -0.1(5) . . . . ?
C45 C44 C49 C48 -0.9(7) . . . . ?
C45 C44 C49 C54 173.5(5) . . . . ?
C45 C44 N4 C43 -1.9(5) . . . . ?
C45 C46 C47 C48 0.7(7) . . . . ?
C45 C46 C47 C50 -176.0(5) . . . . ?
C45 C46 C47 C50A -176.4(9) . . . . ?
C46 C47 C48 C49 -0.9(8) . . . . ?
C46 C47 C50 C51 -1.5(9) . . . . ?
C46 C47 C50 C52 -121.9(6) . . . . ?
C46 C47 C50 C53 119.5(6) . . . . ?
C46 C47 C50A C53A 62.6(17) . . . . ?
C46 C47 C50A C52A -175.5(15) . . . . ?
C46 C47 C50A C51A -52.9(18) . . . . ?
C47 C48 C49 C44 1.1(8) . . . . ?
C47 C48 C49 C54 -173.5(5) . . . . ?
C48 C47 C50 C51 -178.2(6) . . . . ?
C48 C47 C50 C52 61.4(7) . . . . ?
C48 C47 C50 C53 -57.1(7) . . . . ?
C48 C47 C50A C53A -114.4(15) . . . . ?
C48 C47 C50A C52A 7(2) . . . . ?
C48 C47 C50A C51A 130.1(15) . . . . ?
C48 C49 C54 C55 6.8(8) . . . . ?
C48 C49 C54 N6 -175.9(5) . . . . ?
C49 C44 C45 C42 -175.3(5) . . . . ?
C49 C44 C45 C46 0.7(8) . . . . ?
C49 C44 N4 C43 174.9(5) . . . . ?
C49 C54 C55 C56 175.8(5) . . . . ?
C49 C54 N6 C57 -176.0(5) . . . . ?
C50 C47 C48 C49 175.9(5) . . . . ?
C54 C55 C56 C57 1.2(6) . . . . ?
C55 C54 N6 C57 1.6(6) . . . . ?
C55 C56 C57 C58 177.9(5) . . . . ?
C55 C56 C57 N6 -0.2(7) . . . . ?
C56 C57 C58 C59 -170.9(5) . . . . ?
C56 C57 C58 C63 7.3(8) . . . . ?
C56 C57 N6 C54 -0.9(6) . . . . ?
C57 C58 C59 C60 15.9(10) . . . . ?
C57 C58 C59 N5 -170.5(5) . . . . ?
C57 C58 C63 C64 69.4(7) . . . . ?
C57 C58 C63 C68 -112.0(6) . . . . ?
C58 C57 N6 C54 -179.0(5) . . . . ?
C58 C59 C60 C61 174.7(5) . . . . ?
C58 C59 N5 C62 -175.4(4) . . . . ?
C58 C63 C64 C65 179.0(5) . . . . ?
C58 C63 C64 F6 0.6(8) . . . . ?
C58 C63 C68 C67 -178.0(5) . . . . ?
C58 C63 C68 F10 2.2(8) . . . . ?
C59 C58 C63 C64 -112.3(6) . . . . ?
C59 C58 C63 C68 66.3(7) . . . . ?
C59 C60 C61 C62 -0.7(6) . . . . ?
C60 C59 N5 C62 -0.2(6) . . . . ?
C60 C61 C62 C9 -173.0(5) . . . . ?
C60 C61 C62 N5 0.5(6) . . . . ?
C61 C62 N5 C59 -0.2(5) . . . . ?
C62 C9 C10 C5 -176.9(4) . . . . ?
C63 C58 C59 C60 -162.3(6) . . . . ?
C63 C58 C59 N5 11.3(7) . . . . ?
C63 C64 C65 C66 -0.7(9) . . . . ?
C63 C64 C65 F7 -178.9(5) . . . . ?
C64 C63 C68 C67 0.7(8) . . . . ?
C64 C63 C68 F10 -179.1(5) . . . . ?
C64 C65 C66 C67 -0.1(10) . . . . ?
C64 C65 C66 F8 -179.6(5) . . . . ?
C65 C66 C67 C68 1.1(10) . . . . ?
C65 C66 C67 F9 -179.6(6) . . . . ?
C66 C67 C68 C63 -1.5(9) . . . . ?
C66 C67 C68 F10 178.4(5) . . . . ?
C68 C63 C64 C65 0.4(8) . . . . ?
C68 C63 C64 F6 -178.1(5) . . . . ?
N1 C8 C9 C10 177.9(5) . . . . ?
N1 C8 C9 C62 -4.7(8) . . . . ?
N1 C12 C13 C14 179.6(5) . . . . ?
N1 C12 C13 C18 -0.6(8) . . . . ?
N2 C18 C19 C20 -0.2(6) . . . . ?
N2 C21 C22 C23 -173.0(5) . . . . ?
N2 C21 C22 C29 7.6(9) . . . . ?
N3 C29 C30 C31 0.3(6) . . . . ?
N3 C32 C33 C34 -17.7(7) . . . . ?
N3 C32 C33 C43 165.5(5) . . . . ?
N4 C44 C45 C42 1.8(5) . . . . ?
N4 C44 C45 C46 177.9(4) . . . . ?
N4 C44 C49 C48 -177.4(5) . . . . ?
N4 C44 C49 C54 -3.0(9) . . . . ?
N6 C54 C55 C56 -1.8(7) . . . . ?
N6 C57 C58 C59 6.9(9) . . . . ?
N6 C57 C58 C63 -174.9(5) . . . . ?
N5 C59 C60 C61 0.6(6) . . . . ?
F2 C27 C28 C23 -179.4(6) . . . . ?
F2 C27 C28 F1 2.0(11) . . . . ?
F3 C26 C27 C28 -177.6(6) . . . . ?
F3 C26 C27 F2 1.3(12) . . . . ?
F4 C25 C26 C27 179.8(7) . . . . ?
F4 C25 C26 F3 -2.0(12) . . . . ?
F5 C24 C25 C26 -178.9(7) . . . . ?
F5 C24 C25 F4 0.9(10) . . . . ?
F6 C64 C65 C66 177.8(5) . . . . ?
F6 C64 C65 F7 -0.4(8) . . . . ?
F7 C65 C66 C67 178.0(6) . . . . ?
F7 C65 C66 F8 -1.5(9) . . . . ?
F8 C66 C67 C68 -179.4(5) . . . . ?
F8 C66 C67 F9 -0.2(9) . . . . ?
F9 C67 C68 C63 179.3(5) . . . . ?
F9 C67 C68 F10 -0.9(8) . . . . ?
C50A C47 C48 C49 176.2(9) . . . . ?
