#------------------------------------------------------------------------------
#$Date: 2021-09-06 12:05:06 +0300 (Mon, 06 Sep 2021) $
#$Revision: 268517 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/85/7128528.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_7128528
loop_
_publ_author_name
'Wong, Anthony'
'Chakraborty, Arunavo'
'Bawari, Deependra'
'Wu, Guang'
'Dobrovetsky, Roman'
'Ménard, Gabriel'
_publ_section_title
;
 Facile proton-coupled electron transfer enabled by coordination-induced
 E-H bond weakening to boron.
;
_journal_issue                   56
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              6903
_journal_page_last               6906
_journal_paper_doi               10.1039/d1cc02832d
_journal_volume                  57
_journal_year                    2021
_chemical_formula_moiety         'C36 H14 B F25 K N6 V'
_chemical_formula_sum            'C36 H14 B F25 K N6 V'
_chemical_formula_weight         1106.38
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_Hall           '-R 3'
_space_group_name_H-M_alt        'R -3 :H'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2021-05-18
_audit_creation_method
;
Olex2 1.3
(compiled 2019.09.11 svn.r3662 for OlexSys, GUI svn.r5938)
;
_audit_update_record
;
2021-05-28 deposited with the CCDC.	2021-06-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            18
_cell_length_a                   36.734(14)
_cell_length_b                   36.734(14)
_cell_length_c                   27.197(10)
_cell_measurement_reflns_used    786
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      15.93
_cell_measurement_theta_min      2.26
_cell_volume                     31783(2)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL n/a (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.03
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_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  0.1897
_diffrn_reflns_av_unetI/netI     0.3603
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -41
_diffrn_reflns_limit_k_max       42
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            19451
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        24.167
_diffrn_reflns_theta_max         24.167
_diffrn_reflns_theta_min         0.985
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.288
_exptl_absorpt_correction_T_max  0.7450
_exptl_absorpt_correction_T_min  0.6314
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0645 before and 0.0484 after correction.
The Ratio of minimum to maximum transmission is 0.8475.
The λ/2 correction factor is 0.00150.
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.040
_exptl_crystal_description       block
_exptl_crystal_F_000             9792
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.274
_refine_diff_density_min         -0.500
_refine_diff_density_rms         0.123
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.852
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     625
_refine_ls_number_reflns         11157
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.852
_refine_ls_R_factor_all          0.2326
_refine_ls_R_factor_gt           0.0846
_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)+(0.1177P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2049
_refine_ls_wR_factor_ref         0.2798
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3077
_reflns_number_total             11157
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1cc02832d2.cif
_cod_data_source_block           aw011121_0m_a
_cod_depositor_comments
'Adding full bibliography for 7128526--7128532.cif.'
_cod_original_cell_volume        31782(27)
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               7128528
_shelx_shelxl_version_number     2014/7
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All N(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C16) = Uanis(C22)
3.a Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C6(H6C,H6D), C5(H5A,H5B), C3(H3A,H3B), C4(H4A,H4B), C1(H1A,H1B)
3.b X=CH2 refined with riding coordinates:
 N6(H6A,H6B)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
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
V1 V 0.73341(6) 0.65561(6) 0.37523(6) 0.0530(6) Uani 1 1 d . . . . .
K1 K 0.83410(8) 0.58772(8) 0.24177(8) 0.0526(7) Uani 1 1 d . . . . .
F1 F 0.62467(17) 0.58466(17) 0.39253(18) 0.0514(16) Uani 1 1 d . . . . .
F16 F 0.75048(18) 0.53482(19) 0.23938(18) 0.0537(17) Uani 1 1 d . . . . .
F20 F 0.66019(17) 0.54550(18) 0.35608(19) 0.0541(16) Uani 1 1 d . . . . .
F25 F 0.65639(18) 0.57320(19) 0.2571(2) 0.0576(17) Uani 1 1 d . . . . .
F21 F 0.79789(19) 0.64383(19) 0.20703(18) 0.0589(17) Uani 1 1 d . . . . .
F2 F 0.55920(19) 0.53536(19) 0.33651(19) 0.0583(17) Uani 1 1 d . . . . .
F10 F 0.7522(2) 0.7060(2) 0.27274(19) 0.0630(18) Uani 1 1 d . . . . .
F24 F 0.6340(2) 0.5852(2) 0.1679(2) 0.0718(19) Uani 1 1 d . . . . .
F15 F 0.8034(2) 0.6248(2) 0.4115(2) 0.0676(19) Uani 1 1 d . . . . .
F22 F 0.77544(19) 0.6558(2) 0.11941(19) 0.0646(18) Uani 1 1 d . . . . .
F17 F 0.71029(19) 0.45238(19) 0.2530(2) 0.0658(18) Uani 1 1 d . . . . .
F23 F 0.6933(2) 0.6249(2) 0.0976(2) 0.0716(19) Uani 1 1 d . . . . .
F3 F 0.5485(2) 0.5626(2) 0.2477(2) 0.071(2) Uani 1 1 d . . . . .
F4 F 0.6036(2) 0.6414(2) 0.2183(2) 0.074(2) Uani 1 1 d . . . . .
F5 F 0.6713(2) 0.6916(2) 0.2728(2) 0.0708(19) Uani 1 1 d . . . . .
F19 F 0.6202(2) 0.46417(19) 0.3676(2) 0.0723(19) Uani 1 1 d . . . . .
F7 F 0.9165(2) 0.7526(2) 0.2720(2) 0.079(2) Uani 1 1 d . . . . .
F6 F 0.8738(2) 0.7256(2) 0.3552(2) 0.074(2) Uani 1 1 d . . . . .
F9 F 0.7954(2) 0.7306(2) 0.1888(2) 0.0692(19) Uani 1 1 d . . . . .
F11 F 0.6628(2) 0.5442(2) 0.4619(2) 0.073(2) Uani 1 1 d . . . . .
F8 F 0.8778(2) 0.7559(2) 0.1872(2) 0.082(2) Uani 1 1 d . . . . .
F18 F 0.6447(2) 0.4147(2) 0.3177(2) 0.077(2) Uani 1 1 d . . . . .
F14 F 0.8101(3) 0.5559(3) 0.4096(3) 0.100(3) Uani 1 1 d . . . . .
N6 N 0.7838(2) 0.6084(2) 0.2974(3) 0.047(2) Uani 1 1 d . . . . .
H6A H 0.7908 0.5894 0.3044 0.056 Uiso 1 1 calc R U . . .
H6B H 0.8034 0.6349 0.2936 0.056 Uiso 1 1 calc R U . . .
N5 N 0.7290(3) 0.6222(3) 0.3318(3) 0.047(2) Uani 1 1 d . . . . .
N2 N 0.6869(3) 0.6629(3) 0.3644(3) 0.054(3) Uani 1 1 d . . . . .
F12 F 0.6708(3) 0.4761(3) 0.4624(3) 0.113(3) Uani 1 1 d . . . . .
N3 N 0.7877(3) 0.7049(3) 0.3620(3) 0.050(2) Uani 1 1 d . . . . .
N4 N 0.7301(3) 0.6221(3) 0.4327(2) 0.053(3) Uani 1 1 d . . . . .
N1 N 0.7411(3) 0.7012(3) 0.4387(3) 0.061(3) Uani 1 1 d . . . . .
C35 C 0.6750(4) 0.6000(4) 0.1773(4) 0.053(3) Uani 1 1 d . . . . .
F13 F 0.7442(3) 0.4808(3) 0.4360(3) 0.129(3) Uani 1 1 d . . . . .
C36 C 0.6876(4) 0.5942(3) 0.2260(3) 0.045(3) Uani 1 1 d . . . . .
C24 C 0.7695(4) 0.5879(4) 0.4227(4) 0.052(3) Uani 1 1 d . . . . .
C20 C 0.7003(4) 0.5495(4) 0.4488(4) 0.053(3) Uani 1 1 d . . . . .
C30 C 0.6768(4) 0.5265(4) 0.3310(4) 0.045(3) Uani 1 1 d . . . . .
C12 C 0.6440(3) 0.6530(3) 0.2890(4) 0.046(3) Uani 1 1 d . . . . .
C7 C 0.6509(4) 0.6382(4) 0.3351(4) 0.049(3) Uani 1 1 d . . . . .
C8 C 0.6210(4) 0.5984(4) 0.3474(4) 0.049(3) Uani 1 1 d . . . . .
C19 C 0.7318(4) 0.5864(4) 0.4352(4) 0.056(3) Uani 1 1 d . . . . .
C32 C 0.7561(3) 0.6283(3) 0.2011(4) 0.047(3) Uani 1 1 d . . . . .
C31 C 0.7282(3) 0.6079(3) 0.2381(3) 0.039(3) Uani 1 1 d . . . . .
C25 C 0.7106(4) 0.5463(4) 0.3004(4) 0.048(3) Uani 1 1 d . . . . .
C26 C 0.7203(4) 0.5204(4) 0.2733(4) 0.052(3) Uani 1 1 d . . . . .
C18 C 0.7925(4) 0.7161(4) 0.2734(4) 0.061(3) Uani 1 1 d . . . . .
C34 C 0.7046(4) 0.6204(4) 0.1428(4) 0.058(3) Uani 1 1 d . . . . .
C9 C 0.5866(4) 0.5740(3) 0.3206(4) 0.047(3) Uani 1 1 d . . . . .
C29 C 0.6550(3) 0.4841(4) 0.3361(4) 0.056(3) Uani 1 1 d . . . . .
C33 C 0.7449(4) 0.6343(4) 0.1542(4) 0.050(3) Uani 1 1 d . . . . .
C13 C 0.8113(4) 0.7148(4) 0.3187(4) 0.057(3) Uani 1 1 d . . . . .
C17 C 0.8136(4) 0.7293(4) 0.2313(4) 0.057(3) Uani 1 1 d . . . . .
C10 C 0.5814(4) 0.5885(4) 0.2762(4) 0.058(3) Uani 1 1 d . . . . .
C15 C 0.8758(4) 0.7407(4) 0.2729(4) 0.060(3) Uani 1 1 d . . . . .
C27 C 0.6993(4) 0.4774(5) 0.2788(4) 0.060(4) Uani 1 1 d . . . . .
C14 C 0.8541(4) 0.7272(4) 0.3162(4) 0.062(3) Uani 1 1 d . . . . .
C16 C 0.8546(5) 0.7417(4) 0.2308(4) 0.070(3) Uani 1 1 d . . . . .
C2 C 0.6898(4) 0.7027(4) 0.3837(4) 0.068(4) Uani 1 1 d . . . . .
H2A H 0.6622 0.7012 0.3814 0.082 Uiso 1 1 calc R U . . .
H2B H 0.7106 0.7274 0.3646 0.082 Uiso 1 1 calc R U . . .
C22 C 0.7392(5) 0.5160(4) 0.4375(4) 0.070(3) Uani 1 1 d . . . . .
C11 C 0.6101(4) 0.6283(4) 0.2621(4) 0.056(3) Uani 1 1 d . . . . .
C6 C 0.8089(4) 0.7320(4) 0.4042(4) 0.073(4) Uani 1 1 d . . . . .
H6C H 0.8337 0.7584 0.3931 0.088 Uiso 1 1 calc R U . . .
H6D H 0.8185 0.7176 0.4272 0.088 Uiso 1 1 calc R U . . .
C23 C 0.7732(4) 0.5535(5) 0.4216(4) 0.071(4) Uani 1 1 d . . . . .
C5 C 0.7787(4) 0.7411(4) 0.4289(4) 0.072(4) Uani 1 1 d . . . . .
H5A H 0.7908 0.7564 0.4600 0.087 Uiso 1 1 calc R U . . .
H5B H 0.7720 0.7587 0.4075 0.087 Uiso 1 1 calc R U . . .
C28 C 0.6664(4) 0.4581(4) 0.3116(5) 0.067(4) Uani 1 1 d . . . . .
C3 C 0.7418(4) 0.6795(4) 0.4849(4) 0.071(4) Uani 1 1 d . . . . .
H3A H 0.7712 0.6876 0.4929 0.086 Uiso 1 1 calc R U . . .
H3B H 0.7305 0.6885 0.5124 0.086 Uiso 1 1 calc R U . . .
C4 C 0.7164(4) 0.6331(4) 0.4793(4) 0.063(3) Uani 1 1 d . . . . .
H4A H 0.6861 0.6241 0.4777 0.075 Uiso 1 1 calc R U . . .
H4B H 0.7210 0.6190 0.5076 0.075 Uiso 1 1 calc R U . . .
C21 C 0.7021(4) 0.5136(5) 0.4502(4) 0.078(4) Uani 1 1 d . . . . .
C1 C 0.7036(5) 0.7062(4) 0.4373(4) 0.080(4) Uani 1 1 d . . . . .
H1A H 0.7104 0.7339 0.4508 0.096 Uiso 1 1 calc R U . . .
H1B H 0.6807 0.6840 0.4572 0.096 Uiso 1 1 calc R U . . .
B1 B 0.7383(4) 0.5958(4) 0.2916(4) 0.046(3) 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'
B B 0.0013 0.0007 '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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
V V 0.3005 0.5294 '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
N5 V1 N2 103.6(4) . . ?
N5 V1 N3 103.5(4) . . ?
N5 V1 N4 98.6(4) . . ?
N5 V1 N1 177.2(4) . . ?
N2 V1 N3 114.9(4) . . ?
N2 V1 N4 116.2(4) . . ?
N2 V1 N1 78.8(4) . . ?
N3 V1 N4 116.5(4) . . ?
N3 V1 N1 76.6(4) . . ?
N4 V1 N1 78.9(4) . . ?
F1 K1 F20 50.49(16) 17 17 ?
F1 K1 F21 118.80(18) 17 . ?
F1 K1 F2 54.31(17) 17 17 ?
F1 K1 F22 62.11(16) 17 13_665 ?
F1 K1 F19 100.53(18) 17 17 ?
F1 K1 F9 84.04(18) 17 13_665 ?
F1 K1 F11 67.44(18) 17 17 ?
F1 K1 F8 136.92(18) 17 13_665 ?
F16 K1 F1 159.94(18) . 17 ?
F16 K1 F20 110.81(18) . 17 ?
F16 K1 F21 76.06(18) . . ?
F16 K1 F2 117.01(18) . 17 ?
F16 K1 F22 135.11(19) . 13_665 ?
F16 K1 F19 60.32(18) . 17 ?
F16 K1 F9 111.99(19) . 13_665 ?
F16 K1 F11 110.7(2) . 17 ?
F16 K1 F8 61.93(17) . 13_665 ?
F16 K1 N6 62.3(2) . . ?
F21 K1 F20 159.27(16) . 17 ?
F2 K1 F20 70.91(16) 17 17 ?
F2 K1 F21 88.48(17) 17 . ?
F2 K1 F22 68.28(16) 17 13_665 ?
F2 K1 F8 143.4(2) 17 13_665 ?
F22 K1 F20 112.50(17) 13_665 17 ?
F22 K1 F21 59.20(16) 13_665 . ?
F22 K1 F8 87.60(18) 13_665 13_665 ?
F19 K1 F20 50.50(17) 17 17 ?
F19 K1 F21 131.80(18) 17 . ?
F19 K1 F2 93.51(18) 17 17 ?
F19 K1 F22 159.78(18) 17 13_665 ?
F19 K1 F8 112.6(2) 17 13_665 ?
F9 K1 F20 108.91(18) 13_665 17 ?
F9 K1 F21 85.04(17) 13_665 . ?
F9 K1 F2 127.19(19) 13_665 17 ?
F9 K1 F22 63.57(17) 13_665 13_665 ?
F9 K1 F19 128.25(19) 13_665 17 ?
F9 K1 F8 54.05(18) 13_665 13_665 ?
F11 K1 F20 56.99(16) 17 17 ?
F11 K1 F21 140.54(17) 17 . ?
F11 K1 F2 118.48(19) 17 17 ?
F11 K1 F22 102.28(19) 17 13_665 ?
F11 K1 F19 78.14(19) 17 17 ?
F11 K1 F9 55.97(18) 17 13_665 ?
F11 K1 F8 92.61(18) 17 13_665 ?
F8 K1 F20 145.63(19) 13_665 17 ?
F8 K1 F21 55.08(17) 13_665 . ?
N6 K1 F1 113.6(2) . 17 ?
N6 K1 F20 110.2(2) . 17 ?
N6 K1 F21 54.45(19) . . ?
N6 K1 F2 59.4(2) . 17 ?
N6 K1 F22 91.8(2) . 13_665 ?
N6 K1 F19 85.9(2) . 17 ?
N6 K1 F9 139.5(2) . 13_665 ?
N6 K1 F11 163.8(2) . 17 ?
N6 K1 F8 96.0(2) . 13_665 ?
C8 F1 K1 125.3(6) . 18_545 ?
C26 F16 K1 133.9(5) . . ?
C30 F20 K1 125.9(6) . 18_545 ?
C32 F21 K1 121.9(6) . . ?
C9 F2 K1 119.7(6) . 18_545 ?
C33 F22 K1 136.8(6) . 13_665 ?
C29 F19 K1 129.0(7) . 18_545 ?
C17 F9 K1 126.3(6) . 13_665 ?
C20 F11 K1 136.8(6) . 18_545 ?
C16 F8 K1 119.5(7) . 13_665 ?
K1 N6 H6A 53.1 . . ?
K1 N6 H6B 87.2 . . ?
H6A N6 H6B 120.0 . . ?
B1 N6 K1 130.5(6) . . ?
B1 N6 H6A 120.0 . . ?
B1 N6 H6B 120.0 . . ?
B1 N5 V1 164.4(7) . . ?
C7 N2 V1 128.4(7) . . ?
C7 N2 C2 114.0(9) . . ?
C2 N2 V1 117.0(8) . . ?
C13 N3 V1 127.8(7) . . ?
C13 N3 C6 115.8(9) . . ?
C6 N3 V1 115.9(7) . . ?
C19 N4 V1 129.6(7) . . ?
C19 N4 C4 114.1(9) . . ?
C4 N4 V1 115.4(7) . . ?
C5 N1 V1 107.5(6) . . ?
C5 N1 C3 115.5(10) . . ?
C5 N1 C1 110.3(11) . . ?
C3 N1 V1 105.5(7) . . ?
C1 N1 V1 106.5(7) . . ?
C1 N1 C3 110.9(9) . . ?
F24 C35 C36 119.2(10) . . ?
F24 C35 C34 121.5(10) . . ?
C34 C35 C36 119.2(10) . . ?
F25 C36 C35 114.9(10) . . ?
F25 C36 C31 122.4(9) . . ?
C31 C36 C35 122.6(10) . . ?
F15 C24 C19 119.7(12) . . ?
F15 C24 C23 118.0(13) . . ?
C23 C24 C19 122.2(13) . . ?
F11 C20 C21 113.5(12) . . ?
C19 C20 F11 122.1(12) . . ?
C19 C20 C21 124.4(14) . . ?
F20 C30 C25 124.8(10) . . ?
F20 C30 C29 113.0(10) . . ?
C29 C30 C25 122.0(11) . . ?
F5 C12 C7 120.5(11) . . ?
C11 C12 F5 119.3(10) . . ?
C11 C12 C7 120.3(10) . . ?
N2 C7 C12 122.2(11) . . ?
C8 C7 N2 122.8(10) . . ?
C8 C7 C12 115.0(11) . . ?
F1 C8 C7 116.6(11) . . ?
C9 C8 F1 118.5(10) . . ?
C9 C8 C7 124.6(10) . . ?
N4 C19 C24 118.4(12) . . ?
C20 C19 N4 124.9(13) . . ?
C20 C19 C24 116.7(12) . . ?
F21 C32 C31 121.7(9) . . ?
F21 C32 C33 114.0(10) . . ?
C31 C32 C33 124.3(10) . . ?
C36 C31 C32 114.2(9) . . ?
C36 C31 B1 118.5(9) . . ?
C32 C31 B1 127.2(10) . . ?
C30 C25 C26 115.9(11) . . ?
C30 C25 B1 126.2(10) . . ?
C26 C25 B1 117.8(10) . . ?
F16 C26 C25 123.0(11) . . ?
F16 C26 C27 114.1(11) . . ?
C27 C26 C25 122.9(11) . . ?
F10 C18 C13 119.4(10) . . ?
C17 C18 F10 117.2(11) . . ?
C17 C18 C13 123.3(12) . . ?
F23 C34 C35 119.8(11) . . ?
F23 C34 C33 121.3(10) . . ?
C33 C34 C35 118.9(10) . . ?
F2 C9 C8 119.4(10) . . ?
F2 C9 C10 121.3(11) . . ?
C8 C9 C10 119.2(11) . . ?
C30 C29 F19 121.5(11) . . ?
C30 C29 C28 122.3(11) . . ?
C28 C29 F19 116.2(11) . . ?
F22 C33 C32 120.0(10) . . ?
C34 C33 F22 119.2(10) . . ?
C34 C33 C32 120.8(10) . . ?
N3 C13 C18 119.2(11) . . ?
N3 C13 C14 125.0(11) . . ?
C14 C13 C18 115.6(11) . . ?
C18 C17 F9 122.6(11) . . ?
C18 C17 C16 119.1(12) . . ?
C16 C17 F9 118.3(10) . . ?
F3 C10 C9 118.9(11) . . ?
F3 C10 C11 122.2(11) . . ?
C11 C10 C9 118.8(11) . . ?
F7 C15 C14 119.4(11) . . ?
F7 C15 C16 121.8(12) . . ?
C14 C15 C16 118.8(13) . . ?
F17 C27 C26 122.1(11) . . ?
F17 C27 C28 117.5(13) . . ?
C26 C27 C28 120.4(12) . . ?
F6 C14 C13 120.3(10) . . ?
F6 C14 C15 118.6(11) . . ?
C15 C14 C13 121.1(12) . . ?
C17 C16 F8 120.4(12) . . ?
C17 C16 C15 122.1(12) . . ?
C15 C16 F8 117.4(13) . . ?
N2 C2 H2A 110.6 . . ?
N2 C2 H2B 110.6 . . ?
N2 C2 C1 105.9(9) . . ?
H2A C2 H2B 108.7 . . ?
C1 C2 H2A 110.6 . . ?
C1 C2 H2B 110.6 . . ?
C23 C22 F13 115.9(14) . . ?
C21 C22 F13 122.5(15) . . ?
C21 C22 C23 121.4(13) . . ?
F4 C11 C10 116.9(12) . . ?
C12 C11 F4 121.0(11) . . ?
C12 C11 C10 122.1(10) . . ?
N3 C6 H6C 110.1 . . ?
N3 C6 H6D 110.1 . . ?
N3 C6 C5 107.9(10) . . ?
H6C C6 H6D 108.4 . . ?
C5 C6 H6C 110.1 . . ?
C5 C6 H6D 110.1 . . ?
F14 C23 C22 121.3(14) . . ?
C24 C23 F14 120.9(14) . . ?
C24 C23 C22 117.6(13) . . ?
N1 C5 C6 107.6(11) . . ?
N1 C5 H5A 110.2 . . ?
N1 C5 H5B 110.2 . . ?
C6 C5 H5A 110.2 . . ?
C6 C5 H5B 110.2 . . ?
H5A C5 H5B 108.5 . . ?
F18 C28 C29 122.3(12) . . ?
C27 C28 F18 121.4(12) . . ?
C27 C28 C29 116.2(12) . . ?
N1 C3 H3A 109.5 . . ?
N1 C3 H3B 109.5 . . ?
H3A C3 H3B 108.0 . . ?
C4 C3 N1 110.9(9) . . ?
C4 C3 H3A 109.5 . . ?
C4 C3 H3B 109.5 . . ?
N4 C4 H4A 110.3 . . ?
N4 C4 H4B 110.3 . . ?
C3 C4 N4 107.1(9) . . ?
C3 C4 H4A 110.3 . . ?
C3 C4 H4B 110.3 . . ?
H4A C4 H4B 108.6 . . ?
F12 C21 C20 125.6(14) . . ?
F12 C21 C22 116.9(16) . . ?
C20 C21 C22 117.5(13) . . ?
N1 C1 C2 107.8(10) . . ?
N1 C1 H1A 110.1 . . ?
N1 C1 H1B 110.1 . . ?
C2 C1 H1A 110.1 . . ?
C2 C1 H1B 110.1 . . ?
H1A C1 H1B 108.5 . . ?
N6 B1 N5 106.4(8) . . ?
N6 B1 C31 112.3(9) . . ?
N6 B1 C25 108.3(9) . . ?
N5 B1 C31 107.5(9) . . ?
C25 B1 N5 112.2(9) . . ?
C25 B1 C31 110.1(9) . . ?
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
V1 N5 1.652(8) . ?
V1 N2 1.880(9) . ?
V1 N3 1.942(9) . ?
V1 N4 1.956(8) . ?
V1 N1 2.323(9) . ?
K1 F1 2.813(6) 17 ?
K1 F16 2.692(6) . ?
K1 F20 3.176(6) 17 ?
K1 F21 3.107(6) . ?
K1 F2 2.986(6) 17 ?
K1 F22 2.990(7) 13_665 ?
K1 F19 2.907(7) 17 ?
K1 F9 2.901(6) 13_665 ?
K1 F11 2.828(7) 17 ?
K1 F8 3.006(7) 13_665 ?
K1 N6 2.771(8) . ?
F1 K1 2.813(6) 18_545 ?
F1 C8 1.358(11) . ?
F16 C26 1.333(12) . ?
F20 K1 3.176(6) 18_545 ?
F20 C30 1.321(11) . ?
F25 C36 1.318(11) . ?
F21 C32 1.353(10) . ?
F2 K1 2.987(6) 18_545 ?
F2 C9 1.337(11) . ?
F10 C18 1.331(12) . ?
F24 C35 1.343(11) . ?
F15 C24 1.339(13) . ?
F22 K1 2.990(7) 13_665 ?
F22 C33 1.376(11) . ?
F17 C27 1.369(11) . ?
F23 C34 1.334(10) . ?
F3 C10 1.349(12) . ?
F4 C11 1.349(11) . ?
F5 C12 1.338(11) . ?
F19 K1 2.907(7) 18_545 ?
F19 C29 1.403(11) . ?
F7 C15 1.331(13) . ?
F6 C14 1.302(12) . ?
F9 K1 2.901(6) 13_665 ?
F9 C17 1.350(12) . ?
F11 K1 2.828(7) 18_545 ?
F11 C20 1.342(13) . ?
F8 K1 3.006(7) 13_665 ?
F8 C16 1.400(13) . ?
F18 C28 1.389(12) . ?
F14 C23 1.353(13) . ?
N6 H6A 0.8800 . ?
N6 H6B 0.8800 . ?
N6 B1 1.503(14) . ?
N5 B1 1.607(14) . ?
N2 C7 1.417(13) . ?
N2 C2 1.508(13) . ?
F12 C21 1.322(13) . ?
N3 C13 1.399(13) . ?
N3 C6 1.463(12) . ?
N4 C19 1.343(13) . ?
N4 C4 1.495(12) . ?
N1 C5 1.450(14) . ?
N1 C3 1.496(13) . ?
N1 C1 1.478(14) . ?
C35 C36 1.455(13) . ?
C35 C34 1.345(14) . ?
F13 C22 1.397(13) . ?
C36 C31 1.356(13) . ?
C24 C19 1.402(16) . ?
C24 C23 1.339(16) . ?
C20 C19 1.320(15) . ?
C20 C21 1.353(17) . ?
C30 C25 1.364(14) . ?
C30 C29 1.357(14) . ?
C12 C7 1.435(14) . ?
C12 C11 1.334(14) . ?
C7 C8 1.360(14) . ?
C8 C9 1.341(14) . ?
C32 C31 1.364(13) . ?
C32 C33 1.390(13) . ?
C31 B1 1.617(14) . ?
C25 C26 1.384(14) . ?
C25 B1 1.596(16) . ?
C26 C27 1.374(15) . ?
C18 C13 1.426(14) . ?
C18 C17 1.330(14) . ?
C34 C33 1.340(14) . ?
C9 C10 1.371(14) . ?
C29 C28 1.390(15) . ?
C13 C14 1.400(15) . ?
C17 C16 1.336(16) . ?
C10 C11 1.362(15) . ?
C15 C14 1.369(14) . ?
C15 C16 1.395(15) . ?
C27 C28 1.381(15) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C1 1.526(14) . ?
C22 C23 1.386(17) . ?
C22 C21 1.364(17) . ?
C6 H6C 0.9900 . ?
C6 H6D 0.9900 . ?
C6 C5 1.470(15) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.485(15) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
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
V1 N5 B1 N6 7(3) . . . . ?
V1 N5 B1 C31 -113(2) . . . . ?
V1 N5 B1 C25 126(2) . . . . ?
V1 N2 C7 C12 -107.8(10) . . . . ?
V1 N2 C7 C8 69.8(13) . . . . ?
V1 N2 C2 C1 -50.1(11) . . . . ?
V1 N3 C13 C18 54.8(14) . . . . ?
V1 N3 C13 C14 -130.8(11) . . . . ?
V1 N3 C6 C5 -50.2(11) . . . . ?
V1 N4 C19 C24 66.7(14) . . . . ?
V1 N4 C19 C20 -113.7(11) . . . . ?
V1 N4 C4 C3 -48.4(11) . . . . ?
V1 N1 C5 C6 -33.2(10) . . . . ?
V1 N1 C3 C4 -30.2(11) . . . . ?
V1 N1 C1 C2 -32.2(11) . . . . ?
K1 F1 C8 C7 -167.6(7) 18_545 . . . ?
K1 F1 C8 C9 19.0(13) 18_545 . . . ?
K1 F16 C26 C25 60.9(14) . . . . ?
K1 F16 C26 C27 -119.6(9) . . . . ?
K1 F20 C30 C25 177.8(7) 18_545 . . . ?
K1 F20 C30 C29 1.8(11) 18_545 . . . ?
K1 F21 C32 C31 55.1(12) . . . . ?
K1 F21 C32 C33 -123.5(8) . . . . ?
K1 F2 C9 C8 -6.9(12) 18_545 . . . ?
K1 F2 C9 C10 169.9(8) 18_545 . . . ?
K1 F22 C33 C32 -84.3(12) 13_665 . . . ?
K1 F22 C33 C34 93.7(12) 13_665 . . . ?
K1 F19 C29 C30 4.4(14) 18_545 . . . ?
K1 F19 C29 C28 -177.3(7) 18_545 . . . ?
K1 F9 C17 C18 -169.8(9) 13_665 . . . ?
K1 F9 C17 C16 10.1(15) 13_665 . . . ?
K1 F11 C20 C19 113.8(11) 18_545 . . . ?
K1 F11 C20 C21 -64.9(13) 18_545 . . . ?
K1 F8 C16 C17 -9.6(14) 13_665 . . . ?
K1 F8 C16 C15 169.7(8) 13_665 . . . ?
K1 N6 B1 N5 -173.9(5) . . . . ?
K1 N6 B1 C31 -56.6(12) . . . . ?
K1 N6 B1 C25 65.3(10) . . . . ?
F1 C8 C9 F2 -6.8(15) . . . . ?
F1 C8 C9 C10 176.4(9) . . . . ?
F16 C26 C27 F17 3.0(14) . . . . ?
F16 C26 C27 C28 -178.0(9) . . . . ?
F20 C30 C25 C26 -173.1(9) . . . . ?
F20 C30 C25 B1 4.2(16) . . . . ?
F20 C30 C29 F19 -3.7(14) . . . . ?
F20 C30 C29 C28 178.1(10) . . . . ?
F25 C36 C31 C32 178.7(9) . . . . ?
F25 C36 C31 B1 3.1(15) . . . . ?
F21 C32 C31 C36 -179.9(9) . . . . ?
F21 C32 C31 B1 -4.8(17) . . . . ?
F21 C32 C33 F22 -2.3(15) . . . . ?
F21 C32 C33 C34 179.7(10) . . . . ?
F2 C9 C10 F3 -1.9(16) . . . . ?
F2 C9 C10 C11 179.4(10) . . . . ?
F10 C18 C13 N3 -3.0(17) . . . . ?
F10 C18 C13 C14 -178.0(10) . . . . ?
F10 C18 C17 F9 -3.4(19) . . . . ?
F10 C18 C17 C16 176.7(11) . . . . ?
F24 C35 C36 F25 2.0(15) . . . . ?
F24 C35 C36 C31 179.3(9) . . . . ?
F24 C35 C34 F23 -2.4(18) . . . . ?
F24 C35 C34 C33 -179.7(11) . . . . ?
F15 C24 C19 N4 3.8(15) . . . . ?
F15 C24 C19 C20 -175.9(9) . . . . ?
F15 C24 C23 F14 0.2(16) . . . . ?
F15 C24 C23 C22 174.5(10) . . . . ?
F17 C27 C28 F18 -1.0(16) . . . . ?
F17 C27 C28 C29 -177.9(9) . . . . ?
F23 C34 C33 F22 3.8(17) . . . . ?
F23 C34 C33 C32 -178.2(10) . . . . ?
F3 C10 C11 F4 1.9(17) . . . . ?
F3 C10 C11 C12 -175.9(10) . . . . ?
F5 C12 C7 N2 -1.9(15) . . . . ?
F5 C12 C7 C8 -179.7(9) . . . . ?
F5 C12 C11 F4 1.5(16) . . . . ?
F5 C12 C11 C10 179.2(10) . . . . ?
F19 C29 C28 F18 0.1(16) . . . . ?
F19 C29 C28 C27 176.9(9) . . . . ?
F7 C15 C14 F6 -1.4(18) . . . . ?
F7 C15 C14 C13 179.5(10) . . . . ?
F7 C15 C16 F8 -0.2(17) . . . . ?
F7 C15 C16 C17 179.1(11) . . . . ?
F9 C17 C16 F8 0.4(18) . . . . ?
F9 C17 C16 C15 -178.9(10) . . . . ?
F11 C20 C19 N4 -0.1(17) . . . . ?
F11 C20 C19 C24 179.6(9) . . . . ?
F11 C20 C21 F12 0.7(17) . . . . ?
F11 C20 C21 C22 180.0(10) . . . . ?
N5 V1 N2 C7 14.6(9) . . . . ?
N5 V1 N2 C2 -157.0(7) . . . . ?
N2 V1 N5 B1 154(3) . . . . ?
N2 C7 C8 F1 7.3(15) . . . . ?
N2 C7 C8 C9 -179.7(10) . . . . ?
N2 C2 C1 N1 51.0(13) . . . . ?
N3 V1 N5 B1 34(3) . . . . ?
N3 V1 N2 C7 126.8(8) . . . . ?
N3 V1 N2 C2 -44.8(8) . . . . ?
N3 C13 C14 F6 8.0(19) . . . . ?
N3 C13 C14 C15 -172.9(11) . . . . ?
N3 C6 C5 N1 52.8(12) . . . . ?
N4 V1 N5 B1 -86(3) . . . . ?
N4 V1 N2 C7 -92.3(9) . . . . ?
N4 V1 N2 C2 96.1(7) . . . . ?
N1 V1 N2 C7 -163.9(9) . . . . ?
N1 V1 N2 C2 24.5(7) . . . . ?
N1 C3 C4 N4 50.0(12) . . . . ?
C35 C36 C31 C32 1.6(15) . . . . ?
C35 C36 C31 B1 -174.0(10) . . . . ?
C35 C34 C33 F22 -178.9(10) . . . . ?
C35 C34 C33 C32 -0.9(18) . . . . ?
F13 C22 C23 F14 -5.5(17) . . . . ?
F13 C22 C23 C24 -179.7(10) . . . . ?
F13 C22 C21 F12 1.6(19) . . . . ?
F13 C22 C21 C20 -177.8(11) . . . . ?
C36 C35 C34 F23 178.3(10) . . . . ?
C36 C35 C34 C33 1.0(18) . . . . ?
C36 C31 B1 N6 173.0(9) . . . . ?
C36 C31 B1 N5 -70.4(12) . . . . ?
C36 C31 B1 C25 52.1(13) . . . . ?
C30 C25 C26 F16 175.1(9) . . . . ?
C30 C25 C26 C27 -4.3(15) . . . . ?
C30 C25 B1 N6 130.0(11) . . . . ?
C30 C25 B1 N5 12.8(15) . . . . ?
C30 C25 B1 C31 -106.8(12) . . . . ?
C30 C29 C28 F18 178.4(10) . . . . ?
C30 C29 C28 C27 -4.8(17) . . . . ?
C12 C7 C8 F1 -174.8(8) . . . . ?
C12 C7 C8 C9 -1.9(16) . . . . ?
C7 N2 C2 C1 137.0(10) . . . . ?
C7 C12 C11 F4 -178.8(9) . . . . ?
C7 C12 C11 C10 -1.1(17) . . . . ?
C7 C8 C9 F2 -179.6(9) . . . . ?
C7 C8 C9 C10 3.5(17) . . . . ?
C8 C9 C10 F3 174.9(10) . . . . ?
C8 C9 C10 C11 -3.8(17) . . . . ?
C19 N4 C4 C3 141.6(11) . . . . ?
C19 C24 C23 F14 -179.8(10) . . . . ?
C19 C24 C23 C22 -5.6(17) . . . . ?
C19 C20 C21 F12 -178.1(11) . . . . ?
C19 C20 C21 C22 1.3(19) . . . . ?
C32 C31 B1 N6 -2.0(15) . . . . ?
C32 C31 B1 N5 114.7(11) . . . . ?
C32 C31 B1 C25 -122.8(12) . . . . ?
C31 C32 C33 F22 179.2(10) . . . . ?
C31 C32 C33 C34 1.2(18) . . . . ?
C25 C30 C29 F19 -179.9(9) . . . . ?
C25 C30 C29 C28 1.9(17) . . . . ?
C25 C26 C27 F17 -177.6(9) . . . . ?
C25 C26 C27 C28 1.5(17) . . . . ?
C26 C25 B1 N6 -52.8(12) . . . . ?
C26 C25 B1 N5 -169.9(9) . . . . ?
C26 C25 B1 C31 70.4(12) . . . . ?
C26 C27 C28 F18 179.9(10) . . . . ?
C26 C27 C28 C29 3.0(16) . . . . ?
C18 C13 C14 F6 -177.3(10) . . . . ?
C18 C13 C14 C15 1.7(18) . . . . ?
C18 C17 C16 F8 -179.7(11) . . . . ?
C18 C17 C16 C15 1(2) . . . . ?
C34 C35 C36 F25 -178.7(10) . . . . ?
C34 C35 C36 C31 -1.4(17) . . . . ?
C9 C10 C11 F4 -179.5(10) . . . . ?
C9 C10 C11 C12 2.7(18) . . . . ?
C29 C30 C25 C26 2.6(15) . . . . ?
C29 C30 C25 B1 179.9(10) . . . . ?
C33 C32 C31 C36 -1.5(16) . . . . ?
C33 C32 C31 B1 173.7(10) . . . . ?
C13 N3 C6 C5 137.4(10) . . . . ?
C13 C18 C17 F9 -179.6(10) . . . . ?
C13 C18 C17 C16 1(2) . . . . ?
C17 C18 C13 N3 173.1(11) . . . . ?
C17 C18 C13 C14 -1.9(19) . . . . ?
C14 C15 C16 F8 179.6(10) . . . . ?
C14 C15 C16 C17 -1.1(19) . . . . ?
C16 C15 C14 F6 178.7(10) . . . . ?
C16 C15 C14 C13 -0.4(19) . . . . ?
C2 N2 C7 C12 64.0(12) . . . . ?
C2 N2 C7 C8 -118.3(11) . . . . ?
C11 C12 C7 N2 178.4(10) . . . . ?
C11 C12 C7 C8 0.6(15) . . . . ?
C6 N3 C13 C18 -133.9(11) . . . . ?
C6 N3 C13 C14 40.5(16) . . . . ?
C23 C24 C19 N4 -176.2(10) . . . . ?
C23 C24 C19 C20 4.1(16) . . . . ?
C23 C22 C21 F12 176.6(10) . . . . ?
C23 C22 C21 C20 -2.8(19) . . . . ?
C5 N1 C3 C4 -148.8(10) . . . . ?
C5 N1 C1 C2 84.2(12) . . . . ?
C3 N1 C5 C6 84.3(11) . . . . ?
C3 N1 C1 C2 -146.5(10) . . . . ?
C4 N4 C19 C24 -125.1(11) . . . . ?
C4 N4 C19 C20 54.6(15) . . . . ?
C21 C20 C19 N4 178.5(11) . . . . ?
C21 C20 C19 C24 -1.8(17) . . . . ?
C21 C22 C23 F14 179.1(11) . . . . ?
C21 C22 C23 C24 4.9(19) . . . . ?
C1 N1 C5 C6 -149.0(9) . . . . ?
C1 N1 C3 C4 84.8(12) . . . . ?
B1 C25 C26 F16 -2.4(15) . . . . ?
B1 C25 C26 C27 178.2(10) . . . . ?
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 -0.502 -0.229 -0.075 16252.9 5995.9 ?
