#------------------------------------------------------------------------------
#$Date: 2021-11-06 20:57:22 +0200 (Sat, 06 Nov 2021) $
#$Revision: 270393 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/90/7129062.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_7129062
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 H54 B2 F14 N6'
_chemical_formula_sum            'C70 H54 B2 F14 N6'
_chemical_formula_weight         1266.81
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-I 2ya'
_space_group_name_H-M_alt        'I 1 2/a 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2021-01-29 deposited with the CCDC.	2021-10-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.021(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.626(3)
_cell_length_b                   16.380(3)
_cell_length_c                   24.678(6)
_cell_measurement_reflns_used    5433
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      20.37
_cell_measurement_theta_min      2.30
_cell_volume                     7098(2)
_computing_cell_refinement       'APEX2/SAINT (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT/XPREP (Bruker, 2004)'
_computing_molecular_graphics
'ORTEP3 (Farrugia, 1997) and Mercury (Bruno et al., 2002)'
_computing_publication_material  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 0
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker KAPPA 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  0.0576
_diffrn_reflns_av_unetI/netI     0.0460
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            37794
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        24.997
_diffrn_reflns_theta_max         24.997
_diffrn_reflns_theta_min         2.302
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    0.095
_exptl_absorpt_correction_T_max  0.981
_exptl_absorpt_correction_T_min  0.977
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2016)'
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.186
_exptl_crystal_density_meas      1.187
_exptl_crystal_density_method    NONE
_exptl_crystal_description       block
_exptl_crystal_F_000             2608
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.266
_refine_diff_density_min         -0.235
_refine_diff_density_rms         0.049
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     451
_refine_ls_number_reflns         6243
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.1175
_refine_ls_R_factor_gt           0.0630
_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)+(0.0915P)²+8.7234P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1631
_refine_ls_wR_factor_ref         0.2088
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3491
_reflns_number_total             6243
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1cc04403f3.cif
_cod_data_source_block           shelx
_cod_depositor_comments
'Adding full bibliography for 7129062--7129063.cif.'
_cod_original_cell_volume        7098(3)
_cod_original_sg_symbol_H-M      'I 2/a'
_cod_database_code               7129062
_shelx_shelxl_version_number     2017/1
_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_min   0.977
_shelx_estimated_absorpt_t_max   0.981
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -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
C1 C 0.5869(2) 0.1403(2) 0.26986(14) 0.0683(11) Uani 1 1 d . . . . .
C2 C 0.5902(2) 0.1984(2) 0.31877(12) 0.0548(9) Uani 1 1 d . . . . .
C3 C 0.5579(2) 0.1802(2) 0.36651(12) 0.0543(9) Uani 1 1 d . . . . .
H3 H 0.531040 0.131708 0.369165 0.065 Uiso 1 1 calc R U . . .
C4 C 0.56529(18) 0.23343(19) 0.41055(12) 0.0480(8) Uani 1 1 d . . . . .
C5 C 0.60659(18) 0.30623(18) 0.40726(11) 0.0451(8) Uani 1 1 d . . . . .
C6 C 0.63659(18) 0.32870(19) 0.35871(12) 0.0488(8) Uani 1 1 d . . . . .
C7 C 0.6274(2) 0.2736(2) 0.31593(12) 0.0551(9) Uani 1 1 d . . . . .
H7 H 0.647231 0.287429 0.283438 0.066 Uiso 1 1 calc R U . . .
C8 C 0.6700(2) 0.4100(2) 0.35106(12) 0.0519(8) Uani 1 1 d . . . . .
C9 C 0.6342(2) 0.4751(2) 0.32291(17) 0.0738(11) Uani 1 1 d . . . . .
H9 H 0.585485 0.474616 0.305055 0.089 Uiso 1 1 calc R U . . .
C10 C 0.6832(2) 0.5398(2) 0.32618(16) 0.0697(11) Uani 1 1 d . . . . .
H10 H 0.673727 0.591471 0.311538 0.084 Uiso 1 1 calc R U . . .
C11 C 0.7502(2) 0.5140(2) 0.35560(13) 0.0534(9) Uani 1 1 d . . . . .
C12 C 0.8198(2) 0.5522(2) 0.36735(13) 0.0533(9) Uani 1 1 d . . . . .
C13 C 0.8815(2) 0.5122(2) 0.39379(13) 0.0527(8) Uani 1 1 d . . . . .
C14 C 0.9575(2) 0.5356(2) 0.40436(15) 0.0665(10) Uani 1 1 d . . . . .
H14 H 0.978438 0.585822 0.396329 0.080 Uiso 1 1 calc R U . . .
C15 C 0.9952(2) 0.4710(2) 0.42863(16) 0.0719(11) Uani 1 1 d . . . . .
H15 H 1.046945 0.469198 0.439906 0.086 Uiso 1 1 calc R U . . .
C16 C 0.94290(19) 0.4077(2) 0.43377(12) 0.0501(8) Uani 1 1 d . . . . .
C17 C 0.95992(19) 0.3271(2) 0.45900(12) 0.0498(8) Uani 1 1 d . . . . .
C18 C 0.93717(18) 0.30556(19) 0.51028(12) 0.0472(8) Uani 1 1 d . . . . .
C19 C 0.96275(19) 0.23318(19) 0.53572(12) 0.0484(8) Uani 1 1 d . . . . .
C20 C 1.0077(2) 0.1794(2) 0.50948(13) 0.0590(9) Uani 1 1 d . . . . .
H20 H 1.023209 0.130615 0.526201 0.071 Uiso 1 1 calc R U . . .
C21 C 1.0299(2) 0.1982(2) 0.45790(13) 0.0632(10) Uani 1 1 d . . . . .
C22 C 1.0062(2) 0.2721(2) 0.43490(13) 0.0606(9) Uani 1 1 d . . . . .
H22 H 1.022348 0.285600 0.401162 0.073 Uiso 1 1 calc R U . . .
C23 C 1.0818(3) 0.1406(3) 0.42843(17) 0.0915(15) Uani 1 1 d . . . . .
C24 C 0.5441(3) 0.1807(4) 0.22081(17) 0.1147(18) Uani 1 1 d . . . . .
H24A H 0.568331 0.231433 0.213244 0.172 Uiso 1 1 calc R U . . .
H24B H 0.544508 0.145316 0.189826 0.172 Uiso 1 1 calc R U . . .
H24C H 0.492452 0.190871 0.228398 0.172 Uiso 1 1 calc R U . . .
C25 C 0.5474(4) 0.0601(3) 0.28094(19) 0.1131(18) Uani 1 1 d . . . . .
H25A H 0.573703 0.033722 0.311834 0.170 Uiso 1 1 calc R U . . .
H25B H 0.495689 0.070778 0.288265 0.170 Uiso 1 1 calc R U . . .
H25C H 0.547744 0.025223 0.249693 0.170 Uiso 1 1 calc R U . . .
C26 C 0.6684(3) 0.1195(4) 0.2578(2) 0.1184(19) Uani 1 1 d . . . . .
H26A H 0.694597 0.094056 0.289113 0.178 Uiso 1 1 calc R U . . .
H26B H 0.667130 0.082730 0.227421 0.178 Uiso 1 1 calc R U . . .
H26C H 0.694592 0.168598 0.249269 0.178 Uiso 1 1 calc R U . . .
C30 C 0.8296(2) 0.6388(2) 0.34997(14) 0.0584(9) Uani 1 1 d . . . . .
C31 C 0.8335(3) 0.7018(2) 0.38630(17) 0.0758(11) Uani 1 1 d . . . . .
C32 C 0.8411(3) 0.7820(2) 0.3699(2) 0.0842(13) Uani 1 1 d . . . . .
C33 C 0.8456(3) 0.7991(3) 0.3165(2) 0.0837(13) Uani 1 1 d . . . . .
C34 C 0.8418(3) 0.7383(3) 0.27953(18) 0.0840(13) Uani 1 1 d . . . . .
C35 C 0.8337(2) 0.6590(2) 0.29547(17) 0.0715(11) Uani 1 1 d . . . . .
N1 N 0.87412(15) 0.43204(15) 0.41241(10) 0.0494(7) Uani 1 1 d . . . . .
N2 N 0.74029(16) 0.43295(15) 0.37082(10) 0.0498(7) Uani 1 1 d . . . . .
N3 N 0.60529(15) 0.35023(15) 0.45505(10) 0.0498(7) Uani 1 1 d . . . . .
H3A H 0.626755 0.396646 0.462053 0.060 Uiso 1 1 calc R U . . .
B1 B 0.8004(3) 0.3812(3) 0.4039(2) 0.0765(15) Uani 1 1 d . . . . .
F1 F 0.8295(2) 0.68542(15) 0.43910(10) 0.1134(10) Uani 1 1 d . . . . .
F2 F 0.8444(2) 0.84170(16) 0.40668(13) 0.1300(11) Uani 1 1 d . . . . .
F3 F 0.85175(19) 0.87677(15) 0.30081(14) 0.1272(11) Uani 1 1 d . . . . .
F4 F 0.84337(19) 0.75629(17) 0.22607(11) 0.1241(11) Uani 1 1 d . . . . .
F5 F 0.82963(18) 0.60068(15) 0.25748(10) 0.1031(9) Uani 1 1 d . . . . .
F6 F 0.7774(2) 0.3489(4) 0.44752(18) 0.0724(18) Uani 0.683(11) 1 d . . P A 1
F7 F 0.8170(2) 0.3106(2) 0.3675(3) 0.0747(15) Uani 0.683(11) 1 d . . P A 1
C27 C 1.0492(10) 0.1356(7) 0.3671(3) 0.154(6) Uani 0.683(11) 1 d . . P A 1
H27A H 1.046179 0.189535 0.351854 0.231 Uiso 0.683(11) 1 calc R U P A 1
H27B H 1.082298 0.102610 0.347316 0.231 Uiso 0.683(11) 1 calc R U P A 1
H27C H 0.999350 0.111660 0.364850 0.231 Uiso 0.683(11) 1 calc R U P A 1
C28 C 1.0856(11) 0.0588(8) 0.4501(6) 0.179(10) Uani 0.683(11) 1 d . . P A 1
H28A H 1.035122 0.036583 0.449515 0.269 Uiso 0.683(11) 1 calc R U P A 1
H28B H 1.115773 0.025335 0.428350 0.269 Uiso 0.683(11) 1 calc R U P A 1
H28C H 1.108419 0.060004 0.486869 0.269 Uiso 0.683(11) 1 calc R U P A 1
C29 C 1.1566(7) 0.1825(10) 0.4270(8) 0.209(8) Uani 0.683(11) 1 d . . P A 1
H29A H 1.148795 0.236280 0.412081 0.314 Uiso 0.683(11) 1 calc R U P A 1
H29B H 1.180982 0.186426 0.463246 0.314 Uiso 0.683(11) 1 calc R U P A 1
H29C H 1.188335 0.151757 0.404727 0.314 Uiso 0.683(11) 1 calc R U P A 1
F7' F 0.7711(5) 0.4088(9) 0.4668(4) 0.084(4) Uani 0.317(11) 1 d . . P A 2
F6' F 0.7993(5) 0.3142(6) 0.4092(7) 0.093(6) Uani 0.317(11) 1 d . . P A 2
C27' C 1.1001(12) 0.1642(13) 0.3757(9) 0.097(6) Uiso 0.317(11) 1 d . . P A 2
H27D H 1.132471 0.123742 0.361643 0.145 Uiso 0.317(11) 1 calc R U P A 2
H27E H 1.054119 0.169071 0.352012 0.145 Uiso 0.317(11) 1 calc R U P A 2
H27F H 1.125980 0.215837 0.377897 0.145 Uiso 0.317(11) 1 calc R U P A 2
C28' C 1.0519(16) 0.049(2) 0.4310(12) 0.109(9) Uiso 0.317(11) 1 d . . P A 2
H28D H 1.040558 0.037043 0.467494 0.164 Uiso 0.317(11) 1 calc R U P A 2
H28E H 1.006727 0.043206 0.406733 0.164 Uiso 0.317(11) 1 calc R U P A 2
H28F H 1.090499 0.012701 0.420498 0.164 Uiso 0.317(11) 1 calc R U P A 2
C29' C 1.1646(11) 0.1331(14) 0.4662(8) 0.096(6) Uani 0.317(11) 1 d . . P A 2
H29D H 1.155507 0.117213 0.502535 0.144 Uiso 0.317(11) 1 calc R U P A 2
H29E H 1.195845 0.092860 0.450738 0.144 Uiso 0.317(11) 1 calc R U P A 2
H29F H 1.190066 0.184959 0.467160 0.144 Uiso 0.317(11) 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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 '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'
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
C24 C1 C25 108.4(4) . . ?
C24 C1 C26 110.5(4) . . ?
C25 C1 C26 107.2(4) . . ?
C24 C1 C2 109.7(3) . . ?
C25 C1 C2 112.3(3) . . ?
C26 C1 C2 108.7(3) . . ?
C3 C2 C7 117.5(3) . . ?
C3 C2 C1 123.1(3) . . ?
C7 C2 C1 119.4(3) . . ?
C2 C3 C4 120.8(3) . . ?
C2 C3 H3 119.6 . . ?
C4 C3 H3 119.6 . . ?
C3 C4 C5 120.1(3) . . ?
C3 C4 C19 134.0(3) . 2_656 ?
C5 C4 C19 105.9(3) . 2_656 ?
N3 C5 C6 128.9(3) . . ?
N3 C5 C4 110.2(2) . . ?
C6 C5 C4 120.6(3) . . ?
C7 C6 C5 116.9(3) . . ?
C7 C6 C8 120.7(3) . . ?
C5 C6 C8 122.1(3) . . ?
C6 C7 C2 123.9(3) . . ?
C6 C7 H7 118.0 . . ?
C2 C7 H7 118.0 . . ?
N2 C8 C9 109.2(3) . . ?
N2 C8 C6 124.9(3) . . ?
C9 C8 C6 125.9(3) . . ?
C10 C9 C8 107.9(3) . . ?
C10 C9 H9 126.0 . . ?
C8 C9 H9 126.0 . . ?
C9 C10 C11 107.3(3) . . ?
C9 C10 H10 126.3 . . ?
C11 C10 H10 126.3 . . ?
C12 C11 N2 120.2(3) . . ?
C12 C11 C10 131.7(3) . . ?
N2 C11 C10 108.0(3) . . ?
C13 C12 C11 122.1(3) . . ?
C13 C12 C30 118.6(3) . . ?
C11 C12 C30 119.3(3) . . ?
C12 C13 C14 131.4(3) . . ?
C12 C13 N1 120.4(3) . . ?
C14 C13 N1 108.1(3) . . ?
C15 C14 C13 107.0(3) . . ?
C15 C14 H14 126.5 . . ?
C13 C14 H14 126.5 . . ?
C14 C15 C16 108.4(3) . . ?
C14 C15 H15 125.8 . . ?
C16 C15 H15 125.8 . . ?
N1 C16 C15 108.9(3) . . ?
N1 C16 C17 125.1(3) . . ?
C15 C16 C17 126.0(3) . . ?
C22 C17 C18 116.6(3) . . ?
C22 C17 C16 120.4(3) . . ?
C18 C17 C16 122.7(3) . . ?
N3 C18 C19 109.8(3) 2_656 . ?
N3 C18 C17 129.2(3) 2_656 . ?
C19 C18 C17 120.8(3) . . ?
C20 C19 C18 120.3(3) . . ?
C20 C19 C4 133.1(3) . 2_656 ?
C18 C19 C4 106.6(3) . 2_656 ?
C19 C20 C21 120.3(3) . . ?
C19 C20 H20 119.9 . . ?
C21 C20 H20 119.9 . . ?
C22 C21 C20 117.7(3) . . ?
C22 C21 C23 120.8(3) . . ?
C20 C21 C23 121.4(3) . . ?
C17 C22 C21 124.1(3) . . ?
C17 C22 H22 117.9 . . ?
C21 C22 H22 117.9 . . ?
C28 C23 C29 115.1(10) . . ?
C27' C23 C21 117.2(9) . . ?
C28 C23 C21 113.8(5) . . ?
C29 C23 C21 107.0(6) . . ?
C28 C23 C27 108.0(9) . . ?
C29 C23 C27 104.5(9) . . ?
C21 C23 C27 107.8(5) . . ?
C27' C23 C28' 113.3(14) . . ?
C21 C23 C28' 110.2(12) . . ?
C27' C23 C29' 105.9(11) . . ?
C21 C23 C29' 107.9(7) . . ?
C28' C23 C29' 100.6(12) . . ?
C1 C24 H24A 109.5 . . ?
C1 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C1 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C1 C25 H25A 109.5 . . ?
C1 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C1 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C1 C26 H26A 109.5 . . ?
C1 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C1 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C31 C30 C35 116.8(3) . . ?
C31 C30 C12 121.9(3) . . ?
C35 C30 C12 121.3(3) . . ?
F1 C31 C30 119.0(3) . . ?
F1 C31 C32 119.3(4) . . ?
C30 C31 C32 121.7(4) . . ?
F2 C32 C33 120.6(4) . . ?
F2 C32 C31 119.8(4) . . ?
C33 C32 C31 119.6(4) . . ?
F3 C33 C34 120.5(4) . . ?
F3 C33 C32 119.4(5) . . ?
C34 C33 C32 120.1(4) . . ?
C33 C34 F4 119.6(4) . . ?
C33 C34 C35 120.4(4) . . ?
F4 C34 C35 119.9(4) . . ?
F5 C35 C34 118.5(4) . . ?
F5 C35 C30 120.2(3) . . ?
C34 C35 C30 121.3(4) . . ?
C16 N1 C13 107.5(3) . . ?
C16 N1 B1 127.9(3) . . ?
C13 N1 B1 124.3(3) . . ?
C8 N2 C11 107.5(3) . . ?
C8 N2 B1 127.6(3) . . ?
C11 N2 B1 124.9(3) . . ?
C5 N3 C18 107.4(3) . 2_656 ?
C5 N3 H3A 126.3 . . ?
C18 N3 H3A 126.3 2_656 . ?
F6 B1 F7 105.8(5) . . ?
F6' B1 N2 126.3(6) . . ?
F6 B1 N2 114.6(4) . . ?
F7 B1 N2 105.5(4) . . ?
F6' B1 N1 123.0(6) . . ?
F6 B1 N1 115.4(4) . . ?
F7 B1 N1 106.8(4) . . ?
N2 B1 N1 107.9(3) . . ?
F6' B1 F7' 98.2(9) . . ?
N2 B1 F7' 94.9(4) . . ?
N1 B1 F7' 93.0(5) . . ?
C23 C27 H27A 109.5 . . ?
C23 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C23 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C23 C28 H28A 109.5 . . ?
C23 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C23 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C23 C29 H29A 109.5 . . ?
C23 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C23 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C23 C27' H27D 109.5 . . ?
C23 C27' H27E 109.5 . . ?
H27D C27' H27E 109.5 . . ?
C23 C27' H27F 109.5 . . ?
H27D C27' H27F 109.5 . . ?
H27E C27' H27F 109.5 . . ?
C23 C28' H28D 109.5 . . ?
C23 C28' H28E 109.5 . . ?
H28D C28' H28E 109.5 . . ?
C23 C28' H28F 109.5 . . ?
H28D C28' H28F 109.5 . . ?
H28E C28' H28F 109.5 . . ?
C23 C29' H29D 109.5 . . ?
C23 C29' H29E 109.5 . . ?
H29D C29' H29E 109.5 . . ?
C23 C29' H29F 109.5 . . ?
H29D C29' H29F 109.5 . . ?
H29E C29' H29F 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 C24 1.521(6) . ?
C1 C25 1.523(6) . ?
C1 C26 1.530(6) . ?
C1 C2 1.534(5) . ?
C2 C3 1.384(4) . ?
C2 C7 1.401(5) . ?
C3 C4 1.391(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.403(4) . ?
C4 C19 1.455(4) 2_656 ?
C5 N3 1.384(4) . ?
C5 C6 1.401(4) . ?
C6 C7 1.387(4) . ?
C6 C8 1.475(5) . ?
C7 H7 0.9300 . ?
C8 N2 1.344(4) . ?
C8 C9 1.394(5) . ?
C9 C10 1.364(5) . ?
C9 H9 0.9300 . ?
C10 C11 1.396(5) . ?
C10 H10 0.9300 . ?
C11 C12 1.387(5) . ?
C11 N2 1.394(4) . ?
C12 C13 1.383(5) . ?
C12 C30 1.497(4) . ?
C13 C14 1.395(5) . ?
C13 N1 1.402(4) . ?
C14 C15 1.360(5) . ?
C14 H14 0.9300 . ?
C15 C16 1.401(5) . ?
C15 H15 0.9300 . ?
C16 N1 1.340(4) . ?
C16 C17 1.478(4) . ?
C17 C22 1.384(4) . ?
C17 C18 1.406(4) . ?
C18 N3 1.393(4) 2_656 ?
C18 C19 1.398(4) . ?
C19 C20 1.383(4) . ?
C20 C21 1.398(5) . ?
C20 H20 0.9300 . ?
C21 C22 1.387(5) . ?
C21 C23 1.539(5) . ?
C22 H22 0.9300 . ?
C23 C27' 1.42(2) . ?
C23 C28 1.443(13) . ?
C23 C29 1.490(14) . ?
C23 C27 1.572(10) . ?
C23 C28' 1.59(3) . ?
C23 C29' 1.667(19) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C30 C31 1.364(5) . ?
C30 C35 1.393(5) . ?
C31 F1 1.338(4) . ?
C31 C32 1.386(6) . ?
C32 F2 1.332(5) . ?
C32 C33 1.356(6) . ?
C33 F3 1.338(4) . ?
C33 C34 1.348(6) . ?
C34 F4 1.355(5) . ?
C34 C35 1.368(5) . ?
C35 F5 1.336(5) . ?
N1 B1 1.542(6) . ?
N2 B1 1.536(5) . ?
N3 H3A 0.8600 . ?
B1 F6' 1.105(9) . ?
B1 F6 1.295(6) . ?
B1 F7 1.508(7) . ?
B1 F7' 1.736(13) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C27' H27D 0.9600 . ?
C27' H27E 0.9600 . ?
C27' H27F 0.9600 . ?
C28' H28D 0.9600 . ?
C28' H28E 0.9600 . ?
C28' H28F 0.9600 . ?
C29' H29D 0.9600 . ?
C29' H29E 0.9600 . ?
C29' H29F 0.9600 . ?
