#------------------------------------------------------------------------------
#$Date: 2019-11-23 14:40:33 +0200 (Sat, 23 Nov 2019) $
#$Revision: 233660 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/91/4349173.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_4349173
loop_
_publ_author_name
'Iranmanesh, Hasti'
'Arachchige, Kasun S. A.'
'Bhadbhade, Mohan'
'Donald, William A.'
'Liew, Jane Y.'
'Liu, Kenny T.-C.'
'Luis, Ena T.'
'Moore, Evan G.'
'Price, Jason R.'
'Yan, Hong'
'Yang, Jiajia'
'Beves, Jonathon E.'
_publ_section_title
;
 Chiral Ruthenium(II) Complexes as Supramolecular Building Blocks for
 Heterometallic Self-Assembly.
;
_journal_issue                   24
_journal_name_full               'Inorganic chemistry'
_journal_page_first              12737
_journal_page_last               12751
_journal_paper_doi               10.1021/acs.inorgchem.6b02007
_journal_volume                  55
_journal_year                    2016
_chemical_formula_moiety         'C44 H30 Cd Cl3 N8 Ru, F6 P'
_chemical_formula_sum            'C44 H30 Cd Cl3 F6 N8 P Ru'
_chemical_formula_weight         1135.55
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2016-08-16
_audit_creation_method
;
Olex2 1.2
(compiled 2016.02.16 svn.r3265 for OlexSys, GUI svn.r5155)
;
_cell_angle_alpha                90
_cell_angle_beta                 105.82(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.373(3)
_cell_length_b                   24.228(5)
_cell_length_c                   20.184(4)
_cell_measurement_reflns_used    9970
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.72
_cell_measurement_theta_min      1.542
_cell_volume                     7703(3)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.936
_diffrn_measured_fraction_theta_max 0.891
_diffrn_measurement_device_type  'ADSC Quantum 315r'
_diffrn_measurement_method       'Phi Scan'
_diffrn_radiation_monochromator  'Silicon Double Crystal'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1430
_diffrn_reflns_av_unetI/netI     0.0695
_diffrn_reflns_Laue_measured_fraction_full 0.936
_diffrn_reflns_Laue_measured_fraction_max 0.891
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            65624
_diffrn_reflns_point_group_measured_fraction_full 0.936
_diffrn_reflns_point_group_measured_fraction_max 0.891
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         28.720
_diffrn_reflns_theta_min         1.542
_diffrn_source                   'MX2 Beamline Australian Synchrotron'
_exptl_absorpt_coefficient_mu    0.636
_exptl_absorpt_correction_T_max  0.4315
_exptl_absorpt_correction_T_min  0.2267
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.1629 before and 0.0862 after correction.
The Ratio of minimum to maximum transmission is 0.5254.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            'dark red'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    0.979
_exptl_crystal_description       plate
_exptl_crystal_F_000             2248
_exptl_crystal_size_max          0.01
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_refine_diff_density_max         3.426
_refine_diff_density_min         -1.712
_refine_diff_density_rms         0.189
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.137
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     280
_refine_ls_number_reflns         8877
_refine_ls_number_restraints     69
_refine_ls_restrained_S_all      1.138
_refine_ls_R_factor_all          0.1313
_refine_ls_R_factor_gt           0.1074
_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)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3015
_refine_ls_wR_factor_ref         0.3196
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5560
_reflns_number_total             8877
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            Ru-Cd.cif
_cod_data_source_block           sadabs_75_a
_cod_database_code               4349173
_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) groups
2. Rigid body (RIGU) restrains
 C1, C2, C3, C4, C12
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C12, C11, C7, C8, C9, C10, C6, C5
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C10, C9, C8, C7, C11
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C5, C4, C12
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C3, C2, C1
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
3.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C2(H2), C1(H1), C5(H5), C6(H6), C8(H8), C9(H9), C10(H10), C14(H14),
 C15(H15), C17(H17), C19(H19), C20(H20), C21(H21), C22(H22)
3.b Fitted hexagon refined as free rotating group:
 C4(C3,C2,C1,N1,C12)
;
_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+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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
Ru1 Ru 0.5000 0.21902(3) 0.7500 0.0460(3) Uani 1 2 d S T P
Cd1 Cd 0.5000 0.11974(3) 0.2500 0.0566(3) Uani 1 2 d S T P
Cl1 Cl 0.5000 0.22186(11) 0.2500 0.0540(6) Uani 1 2 d S T P
Cl2 Cl 0.37249(17) 0.06061(9) 0.22665(10) 0.0762(6) Uani 1 1 d . . .
N2 N 0.4918(5) 0.2802(3) 0.8196(3) 0.0598(16) Uani 1 1 d . . .
N3 N 0.4996(4) 0.1536(2) 0.6855(2) 0.0479(12) Uani 1 1 d . . .
N4 N 0.5072(5) 0.1216(3) 0.3689(3) 0.0656(17) Uani 1 1 d . . .
C4 C 0.2626(4) 0.2699(3) 0.7715(3) 0.099(3) Uani 1 1 d . U .
C3 C 0.2009(3) 0.2393(4) 0.7250(4) 0.113(4) Uani 1 1 d G U .
H3 H 0.1426 0.2449 0.7220 0.136 Uiso 1 1 calc R . .
C2 C 0.2246(3) 0.2004(4) 0.6831(3) 0.103(3) Uani 1 1 d G U .
H2 H 0.1825 0.1795 0.6513 0.123 Uiso 1 1 calc R . .
C1 C 0.3100(4) 0.1922(3) 0.6876(3) 0.093(3) Uani 1 1 d G U .
H1 H 0.3262 0.1657 0.6589 0.112 Uiso 1 1 calc R . .
N1 N 0.3716(3) 0.2228(2) 0.7340(2) 0.0625(17) Uani 1 1 d G . .
C12 C 0.3479(3) 0.2616(2) 0.7760(3) 0.074(2) Uani 1 1 d G U .
C5 C 0.2403(10) 0.3124(7) 0.8154(10) 0.138(6) Uani 1 1 d . U .
H5 H 0.1828 0.3206 0.8131 0.166 Uiso 1 1 calc R . .
C6 C 0.3000(9) 0.3373(6) 0.8558(9) 0.124(5) Uani 1 1 d . U .
H6 H 0.2862 0.3637 0.8858 0.149 Uiso 1 1 calc R . .
C7 C 0.3868(8) 0.3292(4) 0.8604(6) 0.096(3) Uani 1 1 d . U .
C8 C 0.4563(10) 0.3591(5) 0.9054(7) 0.109(3) Uani 1 1 d . U .
H8 H 0.4455 0.3854 0.9369 0.131 Uiso 1 1 calc R . .
C9 C 0.5344(9) 0.3498(5) 0.9029(6) 0.102(3) Uani 1 1 d . U .
H9 H 0.5792 0.3712 0.9311 0.123 Uiso 1 1 calc R . .
C10 C 0.5536(8) 0.3092(4) 0.8597(5) 0.083(3) Uani 1 1 d . U .
H10 H 0.6108 0.3028 0.8596 0.100 Uiso 1 1 calc R . .
C11 C 0.4093(6) 0.2918(3) 0.8201(4) 0.0684(19) Uani 1 1 d . U .
C13 C 0.5025(5) 0.1031(3) 0.7140(3) 0.0561(17) Uani 1 1 d . . .
C14 C 0.5067(8) 0.0578(4) 0.6785(4) 0.081(3) Uani 1 1 d . . .
H14 H 0.5092 0.0225 0.6996 0.097 Uiso 1 1 calc R . .
C15 C 0.5074(7) 0.0622(3) 0.6097(4) 0.074(3) Uani 1 1 d . . .
H15 H 0.5110 0.0298 0.5841 0.088 Uiso 1 1 calc R . .
C16 C 0.5029(5) 0.1119(3) 0.5793(3) 0.0589(18) Uani 1 1 d . . .
C17 C 0.4998(5) 0.1580(3) 0.6190(3) 0.0515(16) Uani 1 1 d . . .
H17 H 0.4978 0.1936 0.5989 0.062 Uiso 1 1 calc R . .
C18 C 0.5049(6) 0.1165(3) 0.5070(3) 0.061(2) Uani 1 1 d . . .
C19 C 0.5585(7) 0.0849(4) 0.4825(4) 0.074(2) Uani 1 1 d . . .
H19 H 0.5965 0.0603 0.5123 0.089 Uiso 1 1 calc R . .
C20 C 0.5576(6) 0.0887(4) 0.4133(4) 0.078(3) Uani 1 1 d . . .
H20 H 0.5958 0.0661 0.3975 0.093 Uiso 1 1 calc R . .
C21 C 0.4582(7) 0.1546(5) 0.3950(4) 0.092(3) Uani 1 1 d . . .
H21 H 0.4240 0.1809 0.3649 0.111 Uiso 1 1 calc R . .
C22 C 0.4532(5) 0.1536(4) 0.4615(4) 0.073(2) Uani 1 1 d . . .
H22 H 0.4156 0.1774 0.4762 0.088 Uiso 1 1 calc R . .
P1 P 0.2500 0.2500 0.5000 0.146(3) Uani 1 2 d S T P
F1 F 0.1916(7) 0.2014(6) 0.5167(5) 0.169(4) Uani 1 1 d . . .
F3 F 0.2445(5) 0.2847(5) 0.5657(3) 0.168(5) Uani 1 1 d . . .
F2 F 0.3306(5) 0.2158(4) 0.5447(3) 0.136(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'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 '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
N2 Ru1 N2 88.6(3) . 2_656
N3 Ru1 N2 173.9(2) 2_656 2_656
N3 Ru1 N2 96.4(2) 2_656 .
N3 Ru1 N2 173.9(2) . .
N3 Ru1 N2 96.5(2) . 2_656
N3 Ru1 N3 78.7(3) 2_656 .
N1 Ru1 N2 96.6(6) 2_656 .
N1 Ru1 N2 79.7(5) 2_656 2_656
N1 Ru1 N2 79.7(2) . .
N1 Ru1 N2 96.6(3) . 2_656
N1 Ru1 N3 87.7(6) 2_656 .
N1 Ru1 N3 96.3(5) 2_656 2_656
N1 Ru1 N3 87.7(2) . 2_656
N1 Ru1 N3 96.3(2) . .
N1 Ru1 N1 174.8(7) . 2_656
Cl2 Cd1 Cl1 125.47(6) . .
Cl2 Cd1 Cl1 125.47(7) 2_655 .
Cl2 Cd1 Cl2 109.06(13) . 2_655
N4 Cd1 Cl1 88.90(16) 2_655 .
N4 Cd1 Cl1 88.90(16) . .
N4 Cd1 Cl2 90.68(19) . 2_655
N4 Cd1 Cl2 90.60(19) . .
N4 Cd1 Cl2 90.60(19) 2_655 2_655
N4 Cd1 Cl2 90.68(19) 2_655 .
N4 Cd1 N4 177.8(3) 2_655 .
C10 N2 Ru1 128.3(6) . .
C10 N2 C11 118.5(7) . .
C11 N2 Ru1 113.2(6) . .
C13 N3 Ru1 115.9(4) . .
C13 N3 C17 119.3(6) . .
C17 N3 Ru1 124.8(5) . .
C20 N4 Cd1 121.9(5) . .
C20 N4 C21 115.3(6) . .
C21 N4 Cd1 122.8(5) . .
C3 C4 C12 120.0 . .
C3 C4 C5 121.8(8) . .
C12 C4 C5 118.2(8) . .
C4 C3 H3 120.0 . .
C2 C3 C4 120.0 . .
C2 C3 H3 120.0 . .
C3 C2 H2 120.0 . .
C3 C2 C1 120.0 . .
C1 C2 H2 120.0 . .
C2 C1 H1 120.0 . .
C2 C1 N1 120.0 . .
N1 C1 H1 120.0 . .
C1 N1 Ru1 127.6(3) . .
C12 N1 Ru1 112.4(3) . .
C12 N1 C1 120.0 . .
N1 C12 C4 120.0 . .
C11 C12 C4 121.1(5) . .
C11 C12 N1 118.9(5) . .
C4 C5 H5 121.5 . .
C6 C5 C4 117.0(11) . .
C6 C5 H5 121.5 . .
C5 C6 H6 117.5 . .
C5 C6 C7 125.0(11) . .
C7 C6 H6 117.5 . .
C6 C7 C8 125.4(10) . .
C11 C7 C6 119.6(12) . .
C11 C7 C8 115.0(10) . .
C7 C8 H8 120.0 . .
C9 C8 C7 120.0(10) . .
C9 C8 H8 120.0 . .
C8 C9 H9 119.0 . .
C8 C9 C10 121.9(11) . .
C10 C9 H9 119.0 . .
N2 C10 C9 119.4(10) . .
N2 C10 H10 120.3 . .
C9 C10 H10 120.3 . .
C12 C11 N2 115.9(6) . .
C7 C11 N2 125.1(10) . .
C7 C11 C12 119.1(9) . .
N3 C13 C13 114.5(3) . 2_656
C14 C13 N3 121.5(6) . .
C14 C13 C13 123.9(4) . 2_656
C13 C14 H14 120.3 . .
C13 C14 C15 119.4(8) . .
C15 C14 H14 120.3 . .
C14 C15 H15 119.7 . .
C16 C15 C14 120.7(7) . .
C16 C15 H15 119.7 . .
C15 C16 C17 117.7(6) . .
C15 C16 C18 120.5(7) . .
C17 C16 C18 121.8(7) . .
N3 C17 C16 121.5(6) . .
N3 C17 H17 119.2 . .
C16 C17 H17 119.2 . .
C19 C18 C16 120.7(8) . .
C19 C18 C22 117.4(6) . .
C22 C18 C16 121.9(7) . .
C18 C19 H19 120.1 . .
C18 C19 C20 119.8(8) . .
C20 C19 H19 120.1 . .
N4 C20 C19 123.9(8) . .
N4 C20 H20 118.1 . .
C19 C20 H20 118.1 . .
N4 C21 H21 117.3 . .
N4 C21 C22 125.4(8) . .
C22 C21 H21 117.3 . .
C18 C22 H22 121.0 . .
C21 C22 C18 118.1(7) . .
C21 C22 H22 121.0 . .
F1 P1 F1 180.0 7_556 .
F1 P1 F2 87.0(5) 7_556 7_556
F1 P1 F2 93.0(5) 7_556 .
F1 P1 F2 93.0(5) . 7_556
F1 P1 F2 87.0(5) . .
F3 P1 F1 87.7(6) . 7_556
F3 P1 F1 92.3(6) . .
F3 P1 F1 92.3(6) 7_556 7_556
F3 P1 F1 87.7(6) 7_556 .
F3 P1 F3 180.0 . 7_556
F3 P1 F2 88.3(3) . 7_556
F3 P1 F2 91.7(3) . .
F3 P1 F2 91.7(3) 7_556 7_556
F3 P1 F2 88.3(3) 7_556 .
F2 P1 F2 180.0 . 7_556
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ru1 N2 2.072(6) 2_656
Ru1 N2 2.072(6) .
Ru1 N3 2.050(5) 2_656
Ru1 N3 2.050(5) .
Ru1 N1 2.039(4) 2_656
Ru1 N1 2.039(4) .
Cd1 Cl1 2.474(3) .
Cd1 Cl2 2.469(2) 2_655
Cd1 Cl2 2.469(2) .
Cd1 N4 2.371(5) 2_655
Cd1 N4 2.371(5) .
N2 C10 1.314(12) .
N2 C11 1.382(11) .
N3 C13 1.348(9) .
N3 C17 1.348(7) .
N4 C20 1.311(11) .
N4 C21 1.338(11) .
C4 C3 1.3900 .
C4 C12 1.3900 .
C4 C5 1.469(13) .
C3 H3 0.9500 .
C3 C2 1.3900 .
C2 H2 0.9500 .
C2 C1 1.3900 .
C1 H1 0.9500 .
C1 N1 1.3900 .
N1 C12 1.3900 .
C12 C11 1.360(11) .
C5 H5 0.9500 .
C5 C6 1.25(2) .
C6 H6 0.9500 .
C6 C7 1.411(18) .
C7 C8 1.441(18) .
C7 C11 1.337(11) .
C8 H8 0.9500 .
C8 C9 1.313(18) .
C9 H9 0.9500 .
C9 C10 1.405(13) .
C10 H10 0.9500 .
C13 C13 1.476(11) 2_656
C13 C14 1.325(11) .
C14 H14 0.9500 .
C14 C15 1.396(10) .
C15 H15 0.9500 .
C15 C16 1.343(11) .
C16 C17 1.385(10) .
C16 C18 1.473(8) .
C17 H17 0.9500 .
C18 C19 1.354(12) .
C18 C22 1.394(12) .
C19 H19 0.9500 .
C19 C20 1.395(10) .
C20 H20 0.9500 .
C21 H21 0.9500 .
C21 C22 1.365(10) .
C22 H22 0.9500 .
P1 F1 1.609(15) 7_556
P1 F1 1.609(15) .
P1 F3 1.592(6) .
P1 F3 1.592(6) 7_556
P1 F2 1.610(6) .
P1 F2 1.610(6) 7_556
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_4
Ru1 N2 C10 C9 179.0(8) . .
Ru1 N2 C11 C12 0.3(8) . .
Ru1 N2 C11 C7 179.6(8) . .
Ru1 N3 C13 C13 5.4(11) . 2_656
Ru1 N3 C13 C14 -176.7(8) . .
Ru1 N3 C17 C16 177.4(6) . .
Ru1 N1 C12 C4 179.6(4) . .
Ru1 N1 C12 C11 0.9(6) . .
Cd1 N4 C20 C19 -174.1(8) . .
Cd1 N4 C21 C22 172.9(10) . .
N3 C13 C14 C15 -0.5(16) . .
N4 C21 C22 C18 2.1(19) . .
C4 C3 C2 C1 0.0 . .
C4 C12 C11 N2 -179.5(5) . .
C4 C12 C11 C7 1.2(11) . .
C4 C5 C6 C7 3(3) . .
C3 C4 C12 N1 0.0 . .
C3 C4 C12 C11 178.7(7) . .
C3 C4 C5 C6 179.4(14) . .
C3 C2 C1 N1 0.0 . .
C2 C1 N1 Ru1 -179.5(4) . .
C2 C1 N1 C12 0.0 . .
C1 N1 C12 C4 0.0 . .
C1 N1 C12 C11 -178.8(6) . .
N1 C12 C11 N2 -0.8(9) . .
N1 C12 C11 C7 179.9(8) . .
C12 C4 C3 C2 0.0 . .
C12 C4 C5 C6 -2(2) . .
C5 C4 C3 C2 178.2(11) . .
C5 C4 C12 N1 -178.3(11) . .
C5 C4 C12 C11 0.4(11) . .
C5 C6 C7 C8 177.9(18) . .
C5 C6 C7 C11 -1(3) . .
C6 C7 C8 C9 -176.8(15) . .
C6 C7 C11 N2 179.8(11) . .
C6 C7 C11 C12 -1.0(17) . .
C7 C8 C9 C10 -3(2) . .
C8 C7 C11 N2 0.7(16) . .
C8 C7 C11 C12 179.9(9) . .
C8 C9 C10 N2 1.3(18) . .
C10 N2 C11 C12 178.1(7) . .
C10 N2 C11 C7 -2.7(13) . .
C11 N2 C10 C9 1.7(13) . .
C11 C7 C8 C9 2.3(19) . .
C13 N3 C17 C16 0.0(11) . .
C13 C13 C14 C15 177.1(11) 2_656 .
C13 C14 C15 C16 -0.7(18) . .
C14 C15 C16 C17 1.6(15) . .
C14 C15 C16 C18 179.1(10) . .
C15 C16 C17 N3 -1.2(13) . .
C15 C16 C18 C19 -41.2(13) . .
C15 C16 C18 C22 139.6(10) . .
C16 C18 C19 C20 178.1(9) . .
C16 C18 C22 C21 -179.1(10) . .
C17 N3 C13 C13 -177.0(8) . 2_656
C17 N3 C13 C14 0.9(13) . .
C17 C16 C18 C19 136.3(9) . .
C17 C16 C18 C22 -42.9(13) . .
C18 C16 C17 N3 -178.7(7) . .
C18 C19 C20 N4 0.1(17) . .
C19 C18 C22 C21 1.7(15) . .
C20 N4 C21 C22 -4.6(18) . .
C21 N4 C20 C19 3.4(16) . .
C22 C18 C19 C20 -2.7(15) . .
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 -0.826 -0.930 -0.961 4230.3 1656.8
