#------------------------------------------------------------------------------
#$Date: 2017-05-04 09:48:50 +0300 (Thu, 04 May 2017) $
#$Revision: 195981 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/58/4345811.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_4345811
loop_
_publ_author_name
'Loukopoulos, Edward'
'Kallitsakis, Michael'
'Tsoureas, Nikolaos'
'Abdul-Sada, Alaa'
'Chilton, Nicholas F.'
'Lykakis, Ioannis N.'
'Kostakis, George E.'
_publ_section_title
;
 Cu(II) Coordination Polymers as Vehicles in the A(3) Coupling.
;
_journal_issue                   9
_journal_name_full               'Inorganic chemistry'
_journal_page_first              4898
_journal_page_last               4910
_journal_paper_doi               10.1021/acs.inorgchem.6b03084
_journal_volume                  56
_journal_year                    2017
_chemical_formula_moiety         'C44 H38 Cu N14, 2(B F4)'
_chemical_formula_sum            'C44 H38 B2 Cu F8 N14'
_chemical_formula_weight         1000.04
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2016-10-19
_audit_creation_method
;
Olex2 1.2
(compiled 2016.09.09 svn.r3337 for OlexSys, GUI svn.r5227)
;
_cell_angle_alpha                105.004(3)
_cell_angle_beta                 101.295(3)
_cell_angle_gamma                101.078(2)
_cell_formula_units_Z            1
_cell_length_a                   8.9788(2)
_cell_length_b                   11.4531(3)
_cell_length_c                   12.1017(4)
_cell_measurement_reflns_used    11069
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.7700
_cell_measurement_theta_min      1.9200
_cell_volume                     1139.37(6)
_computing_data_collection
;
CrystalClear-SM Expert 3.1 b27 (Rigaku, 2013)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 28.5714
_diffrn_detector_type            'Rigaku HG Saturn724+ (2x2 bin mode)'
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device       'four-circle κ goniometer'
_diffrn_measurement_device_type
;
Rigaku FRE+ equipped with VHF Varimax confocal mirrors and an AFC10 goniometer and HG Saturn 724+ detector
;
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_measurement_specimen_support 'MiTeGen MicroLoop'
_diffrn_radiation_collimation    0.2
_diffrn_radiation_monochromator  'Confocal mirrors, VHF Varimax'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_xray_symbol    K-L~3~
_diffrn_reflns_av_R_equivalents  0.0224
_diffrn_reflns_av_unetI/netI     0.0255
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            14570
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.480
_diffrn_reflns_theta_min         1.905
_diffrn_source                   'Rotating Anode'
_diffrn_source_current           55.0
_diffrn_source_power             2.475
_diffrn_source_target            Mo
_diffrn_source_type              'Rigaku FRE+'
_diffrn_source_voltage           45.0
_exptl_absorpt_coefficient_mu    0.563
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.91785
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.457
_exptl_crystal_description       block
_exptl_crystal_F_000             511
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.419
_refine_diff_density_min         -0.339
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     314
_refine_ls_number_reflns         5202
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0391
_refine_ls_R_factor_gt           0.0335
_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)+(0.0485P)²+0.5686P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0867
_refine_ls_wR_factor_ref         0.0892
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4627
_reflns_number_total             5202
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ic6b03084_si_002.cif
_cod_data_source_block           2016gjt0459za
_cod_original_cell_volume        1139.36(6)
_cod_database_code               4345811
_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.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.453
_oxdiff_exptl_absorpt_empirical_full_max 2.421
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C14(H14A,H14B)
2.b Aromatic/amide H refined with riding coordinates:
 C10(H10), C9(H9), C2(H2), C17(H17), C3(H3), C5(H5), C12(H12), C11(H11),
 C20(H20), C4(H4), C19(H19), C18(H18)
2.c Idealised Me refined as rotating group:
 C22(H22A,H22B,H22C)
;
_shelx_shelxl_version_number     2014/7
_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
Cu1 Cu 0.0000 1.0000 0.5000 0.01162(8) Uani 1 2 d S T P
F4 F 0.23976(12) 0.65562(9) 0.97032(9) 0.0258(2) Uani 1 1 d . . .
F3 F 0.17505(14) 0.83773(10) 1.04160(10) 0.0294(2) Uani 1 1 d . . .
F1 F 0.21907(16) 0.78627(10) 0.85836(9) 0.0347(3) Uani 1 1 d . . .
F2 F 0.42265(14) 0.84085(12) 1.02308(11) 0.0437(3) Uani 1 1 d . . .
N1 N 0.00288(14) 0.82307(11) 0.41846(11) 0.0122(2) Uani 1 1 d . . .
N3 N 0.01975(14) 0.67293(11) 0.27641(11) 0.0120(2) Uani 1 1 d . . .
N4 N 0.53155(15) 0.82339(11) 0.38118(12) 0.0136(3) Uani 1 1 d . . .
N2 N 0.05307(15) 0.79716(11) 0.32234(11) 0.0128(3) Uani 1 1 d . . .
N6 N 0.76329(15) 0.92945(11) 0.48533(11) 0.0132(3) Uani 1 1 d . . .
N7 N 0.07174(16) 0.96762(13) 0.68908(13) 0.0189(3) Uani 1 1 d . . .
N5 N 0.67767(15) 0.87096(11) 0.37639(12) 0.0143(3) Uani 1 1 d . . .
C15 C 0.52103(18) 0.84994(13) 0.49485(14) 0.0137(3) Uani 1 1 d . . .
C16 C 0.67104(18) 0.91871(13) 0.56321(14) 0.0133(3) Uani 1 1 d . . .
C10 C 0.2655(2) 0.35680(14) 0.19755(15) 0.0188(3) Uani 1 1 d . . .
H10 H 0.2365 0.2700 0.1775 0.023 Uiso 1 1 calc R . .
C9 C 0.15428(19) 0.42112(14) 0.16887(14) 0.0164(3) Uani 1 1 d . . .
H9 H 0.0510 0.3768 0.1297 0.020 Uiso 1 1 calc R . .
C2 C -0.13609(18) 0.68845(14) 0.52459(14) 0.0144(3) Uani 1 1 d . . .
H2 H -0.1406 0.7524 0.5883 0.017 Uiso 1 1 calc R . .
C1 C -0.06540(17) 0.71286(13) 0.43619(13) 0.0119(3) Uani 1 1 d . . .
C7 C 0.06712(18) 0.61579(14) 0.16946(13) 0.0134(3) Uani 1 1 d . . .
H7A H 0.1045 0.6800 0.1353 0.016 Uiso 1 1 calc R . .
H7B H -0.0232 0.5553 0.1113 0.016 Uiso 1 1 calc R . .
C8 C 0.19579(18) 0.55131(14) 0.19819(13) 0.0134(3) Uani 1 1 d . . .
C17 C 0.70276(18) 0.96109(13) 0.68771(14) 0.0147(3) Uani 1 1 d . . .
H17 H 0.8025 1.0066 0.7348 0.018 Uiso 1 1 calc R . .
C6 C -0.05613(17) 0.61545(13) 0.34296(13) 0.0121(3) Uani 1 1 d . . .
C3 C -0.19820(19) 0.56452(15) 0.51143(15) 0.0169(3) Uani 1 1 d . . .
H3 H -0.2464 0.5442 0.5677 0.020 Uiso 1 1 calc R . .
C14 C 0.40693(18) 0.75648(14) 0.27234(14) 0.0148(3) Uani 1 1 d . . .
H14A H 0.4447 0.7687 0.2053 0.018 Uiso 1 1 calc R . .
H14B H 0.3178 0.7924 0.2747 0.018 Uiso 1 1 calc R . .
C5 C -0.12050(18) 0.48915(14) 0.32876(14) 0.0146(3) Uani 1 1 d . . .
H5 H -0.1158 0.4248 0.2654 0.017 Uiso 1 1 calc R . .
C13 C 0.35250(18) 0.61714(13) 0.25348(13) 0.0135(3) Uani 1 1 d . . .
C12 C 0.46221(19) 0.55173(15) 0.28319(14) 0.0167(3) Uani 1 1 d . . .
H12 H 0.5659 0.5953 0.3218 0.020 Uiso 1 1 calc R . .
C11 C 0.4187(2) 0.42230(15) 0.25581(15) 0.0195(3) Uani 1 1 d . . .
H11 H 0.4928 0.3799 0.2767 0.023 Uiso 1 1 calc R . .
C20 C 0.39481(18) 0.82165(14) 0.54469(15) 0.0166(3) Uani 1 1 d . . .
H20 H 0.2946 0.7770 0.4980 0.020 Uiso 1 1 calc R . .
C21 C 0.12589(19) 1.01033(15) 0.78822(15) 0.0183(3) Uani 1 1 d . . .
C4 C -0.19080(18) 0.46728(14) 0.41484(14) 0.0165(3) Uani 1 1 d . . .
H4 H -0.2355 0.3850 0.4095 0.020 Uiso 1 1 calc R . .
C19 C 0.42758(19) 0.86337(14) 0.66553(15) 0.0180(3) Uani 1 1 d . . .
H19 H 0.3477 0.8461 0.7022 0.022 Uiso 1 1 calc R . .
C18 C 0.5802(2) 0.93225(14) 0.73637(15) 0.0180(3) Uani 1 1 d . . .
H18 H 0.5978 0.9587 0.8183 0.022 Uiso 1 1 calc R . .
C22 C 0.1919(3) 1.06881(18) 0.91571(17) 0.0331(5) Uani 1 1 d . . .
H22A H 0.3043 1.0948 0.9327 0.050 Uiso 1 1 calc GR . .
H22B H 0.1627 1.0098 0.9563 0.050 Uiso 1 1 calc GR . .
H22C H 0.1520 1.1403 0.9419 0.050 Uiso 1 1 calc GR . .
B1 B 0.2658(2) 0.78060(18) 0.97267(17) 0.0226(4) 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'
Cu Cu 0.3201 1.2651 '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
N1 Cu1 N1 180.0 . 2_576
N1 Cu1 N6 93.07(5) 2_576 1_455
N1 Cu1 N6 86.93(5) . 1_455
N1 Cu1 N6 86.93(5) 2_576 2_676
N1 Cu1 N6 93.07(5) . 2_676
N1 Cu1 N7 90.22(5) 2_576 2_576
N1 Cu1 N7 89.78(5) . 2_576
N1 Cu1 N7 90.22(5) . .
N1 Cu1 N7 89.78(5) 2_576 .
N6 Cu1 N6 180.0 2_676 1_455
N6 Cu1 N7 91.04(5) 2_676 2_576
N6 Cu1 N7 91.04(5) 1_455 .
N6 Cu1 N7 88.96(5) 1_455 2_576
N6 Cu1 N7 88.96(5) 2_676 .
N7 Cu1 N7 180.00(6) 2_576 .
N2 N1 Cu1 120.50(9) . .
N2 N1 C1 109.30(12) . .
C1 N1 Cu1 129.34(10) . .
N2 N3 C7 120.60(12) . .
N2 N3 C6 110.68(12) . .
C6 N3 C7 128.71(12) . .
N5 N4 C15 110.94(12) . .
N5 N4 C14 120.62(13) . .
C15 N4 C14 128.41(13) . .
N1 N2 N3 108.27(12) . .
N5 N6 Cu1 114.55(10) . 1_655
N5 N6 C16 109.22(12) . .
C16 N6 Cu1 135.97(10) . 1_655
C21 N7 Cu1 147.92(12) . .
N6 N5 N4 107.94(12) . .
N4 C15 C16 105.13(13) . .
N4 C15 C20 132.24(15) . .
C16 C15 C20 122.63(15) . .
N6 C16 C15 106.77(13) . .
N6 C16 C17 132.96(14) . .
C15 C16 C17 120.26(14) . .
C9 C10 H10 120.1 . .
C11 C10 H10 120.1 . .
C11 C10 C9 119.71(14) . .
C10 C9 H9 119.6 . .
C10 C9 C8 120.88(15) . .
C8 C9 H9 119.6 . .
C1 C2 H2 121.9 . .
C3 C2 H2 121.9 . .
C3 C2 C1 116.24(14) . .
N1 C1 C2 132.18(14) . .
N1 C1 C6 106.83(13) . .
C6 C1 C2 120.99(13) . .
N3 C7 H7A 109.4 . .
N3 C7 H7B 109.4 . .
N3 C7 C8 111.13(12) . .
H7A C7 H7B 108.0 . .
C8 C7 H7A 109.4 . .
C8 C7 H7B 109.4 . .
C9 C8 C7 118.08(14) . .
C9 C8 C13 119.26(14) . .
C13 C8 C7 122.67(13) . .
C16 C17 H17 121.4 . .
C18 C17 C16 117.10(14) . .
C18 C17 H17 121.4 . .
N3 C6 C1 104.91(12) . .
N3 C6 C5 132.20(14) . .
C1 C6 C5 122.86(14) . .
C2 C3 H3 119.1 . .
C2 C3 C4 121.90(15) . .
C4 C3 H3 119.1 . .
N4 C14 H14A 108.8 . .
N4 C14 H14B 108.8 . .
N4 C14 C13 113.58(12) . .
H14A C14 H14B 107.7 . .
C13 C14 H14A 108.8 . .
C13 C14 H14B 108.8 . .
C6 C5 H5 122.4 . .
C4 C5 C6 115.28(14) . .
C4 C5 H5 122.4 . .
C8 C13 C14 120.97(13) . .
C12 C13 C8 119.23(14) . .
C12 C13 C14 119.61(14) . .
C13 C12 H12 119.5 . .
C11 C12 C13 120.91(15) . .
C11 C12 H12 119.5 . .
C10 C11 C12 119.95(15) . .
C10 C11 H11 120.0 . .
C12 C11 H11 120.0 . .
C15 C20 H20 121.8 . .
C19 C20 C15 116.35(15) . .
C19 C20 H20 121.8 . .
N7 C21 C22 177.76(18) . .
C3 C4 H4 118.7 . .
C5 C4 C3 122.70(14) . .
C5 C4 H4 118.7 . .
C20 C19 H19 119.2 . .
C20 C19 C18 121.64(15) . .
C18 C19 H19 119.2 . .
C17 C18 C19 122.00(15) . .
C17 C18 H18 119.0 . .
C19 C18 H18 119.0 . .
C21 C22 H22A 109.5 . .
C21 C22 H22B 109.5 . .
C21 C22 H22C 109.5 . .
H22A C22 H22B 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
F4 B1 F3 108.31(15) . .
F1 B1 F4 109.47(14) . .
F1 B1 F3 109.11(16) . .
F2 B1 F4 109.68(16) . .
F2 B1 F3 109.30(15) . .
F2 B1 F1 110.92(16) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 N1 2.0188(12) .
Cu1 N1 2.0189(12) 2_576
Cu1 N6 2.0783(13) 1_455
Cu1 N6 2.0783(13) 2_676
Cu1 N7 2.3962(14) 2_576
Cu1 N7 2.3963(14) .
F4 B1 1.397(2) .
F3 B1 1.406(2) .
F1 B1 1.387(2) .
F2 B1 1.380(2) .
N1 N2 1.3124(18) .
N1 C1 1.3819(18) .
N3 N2 1.3360(17) .
N3 C7 1.4726(19) .
N3 C6 1.3649(19) .
N4 N5 1.3390(18) .
N4 C15 1.356(2) .
N4 C14 1.4645(19) .
N6 Cu1 2.0783(13) 1_655
N6 N5 1.3136(18) .
N6 C16 1.384(2) .
N7 C21 1.136(2) .
C15 C16 1.392(2) .
C15 C20 1.407(2) .
C16 C17 1.410(2) .
C10 H10 0.9300 .
C10 C9 1.392(2) .
C10 C11 1.379(2) .
C9 H9 0.9300 .
C9 C8 1.396(2) .
C2 H2 0.9300 .
C2 C1 1.406(2) .
C2 C3 1.377(2) .
C1 C6 1.395(2) .
C7 H7A 0.9700 .
C7 H7B 0.9700 .
C7 C8 1.518(2) .
C8 C13 1.399(2) .
C17 H17 0.9300 .
C17 C18 1.372(2) .
C6 C5 1.403(2) .
C3 H3 0.9300 .
C3 C4 1.413(2) .
C14 H14A 0.9700 .
C14 H14B 0.9700 .
C14 C13 1.518(2) .
C5 H5 0.9300 .
C5 C4 1.370(2) .
C13 C12 1.395(2) .
C12 H12 0.9300 .
C12 C11 1.390(2) .
C11 H11 0.9300 .
C20 H20 0.9300 .
C20 C19 1.367(2) .
C21 C22 1.461(2) .
C4 H4 0.9300 .
C19 H19 0.9300 .
C19 C18 1.418(2) .
C18 H18 0.9300 .
C22 H22A 0.9600 .
C22 H22B 0.9600 .
C22 H22C 0.9600 .
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
Cu1 N1 N2 N3 -170.34(9) .
Cu1 N1 C1 C2 -10.9(2) .
Cu1 N1 C1 C6 168.45(10) .
Cu1 N6 N5 N4 175.73(8) 1_655
Cu1 N6 C16 C15 -174.07(11) 1_655
Cu1 N6 C16 C17 5.2(3) 1_655
N1 C1 C6 N3 1.17(16) .
N1 C1 C6 C5 -177.05(13) .
N3 C7 C8 C9 102.91(16) .
N3 C7 C8 C13 -76.43(18) .
N3 C6 C5 C4 -179.09(15) .
N4 C15 C16 N6 0.10(15) .
N4 C15 C16 C17 -179.31(13) .
N4 C15 C20 C19 179.51(15) .
N4 C14 C13 C8 146.50(14) .
N4 C14 C13 C12 -38.6(2) .
N2 N1 C1 C2 179.91(15) .
N2 N1 C1 C6 -0.72(16) .
N2 N3 C7 C8 110.91(14) .
N2 N3 C6 C1 -1.24(16) .
N2 N3 C6 C5 176.73(15) .
N6 C16 C17 C18 -179.71(15) .
N5 N4 C15 C16 0.26(16) .
N5 N4 C15 C20 179.56(15) .
N5 N4 C14 C13 110.76(15) .
N5 N6 C16 C15 -0.43(16) .
N5 N6 C16 C17 178.88(15) .
C15 N4 N5 N6 -0.53(16) .
C15 N4 C14 C13 -71.38(19) .
C15 C16 C17 C18 -0.5(2) .
C15 C20 C19 C18 0.5(2) .
C16 N6 N5 N4 0.58(15) .
C16 C15 C20 C19 -1.3(2) .
C16 C17 C18 C19 -0.3(2) .
C10 C9 C8 C7 -177.16(14) .
C10 C9 C8 C13 2.2(2) .
C9 C10 C11 C12 -1.5(3) .
C9 C8 C13 C14 171.91(14) .
C9 C8 C13 C12 -3.1(2) .
C2 C1 C6 N3 -179.38(13) .
C2 C1 C6 C5 2.4(2) .
C2 C3 C4 C5 0.7(2) .
C1 N1 N2 N3 -0.04(15) .
C1 C2 C3 C4 0.3(2) .
C1 C6 C5 C4 -1.4(2) .
C7 N3 N2 N1 -177.99(12) .
C7 N3 C6 C1 177.45(13) .
C7 N3 C6 C5 -4.6(3) .
C7 C8 C13 C14 -8.7(2) .
C7 C8 C13 C12 176.28(14) .
C8 C13 C12 C11 1.7(2) .
C6 N3 N2 N1 0.83(16) .
C6 N3 C7 C8 -67.67(19) .
C6 C5 C4 C3 -0.1(2) .
C3 C2 C1 N1 177.58(15) .
C3 C2 C1 C6 -1.7(2) .
C14 N4 N5 N6 177.67(12) .
C14 N4 C15 C16 -177.77(13) .
C14 N4 C15 C20 1.5(3) .
C14 C13 C12 C11 -173.33(15) .
C13 C12 C11 C10 0.6(3) .
C11 C10 C9 C8 0.1(2) .
C20 C15 C16 N6 -179.29(13) .
C20 C15 C16 C17 1.3(2) .
C20 C19 C18 C17 0.2(2) .
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
1 0.500 0.500 1.000 83.9 20.2
