#------------------------------------------------------------------------------
#$Date: 2016-08-07 12:16:23 +0300 (Sun, 07 Aug 2016) $
#$Revision: 185492 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/03/96/7039658.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_7039658
loop_
_publ_author_name
'Golla, Upendarrao'
'Adhikary, Amit'
'Mondal, Amit Kumar'
'Tomar, Raghuvir Singh'
'Konar, Sanjit'
_publ_section_title
;
 Synthesis, structure, magnetic and biological activity studies of
 bis-hydrazone derived Cu(ii) and Co(ii) coordination compounds.
;
_journal_issue                   29
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11849
_journal_page_last               11863
_journal_paper_doi               10.1039/c6dt01496h
_journal_volume                  45
_journal_year                    2016
_chemical_formula_moiety         'C32 H28 Co2 N12 O4, 4(Cl O4)'
_chemical_formula_sum            'C32 H32 Cl4 Co2 N12 O20'
_chemical_formula_weight         1164.34
_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'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_block_doi                 10.5517/cc1j9s2p
_audit_creation_date             2016-05-30
_audit_creation_method
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_audit_update_record
;
2016-06-18 deposited with the CCDC.
2016-06-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 105.721(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.1541(8)
_cell_length_b                   17.1252(8)
_cell_length_c                   17.2051(9)
_cell_measurement_reflns_used    5460
_cell_measurement_temperature    120
_cell_measurement_theta_max      25.89
_cell_measurement_theta_min      3.21
_cell_volume                     4865.2(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_diffrn_ambient_temperature      120
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0067
_diffrn_reflns_av_unetI/netI     0.0069
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            11123
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.447
_diffrn_reflns_theta_min         1.713
_exptl_absorpt_coefficient_mu    0.990
_exptl_absorpt_correction_T_max  0.728
_exptl_absorpt_correction_T_min  0.686
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   multi-scan
_exptl_crystal_colour            Black
_exptl_crystal_density_diffrn    1.589
_exptl_crystal_description       Diamond
_exptl_crystal_F_000             2400
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.32
_refine_diff_density_max         0.937
_refine_diff_density_min         -0.551
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     324
_refine_ls_number_reflns         5567
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0506
_refine_ls_R_factor_gt           0.0501
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0757P)²+8.0952P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1486
_refine_ls_wR_factor_ref         0.1490
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5478
_reflns_number_total             5567
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c6dt01496h2.cif
_cod_data_source_block           Compound3
_cod_depositor_comments
'Adding full bibliography for 7039656--7039659.cif.'
_cod_database_code               7039658
_shelxl_version_number           2014/6
_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, All C(H,H) groups, All N(H) groups
2. Others
 Fixed Sof: C106(0.34) C16B(0.33) C16C(0.33)
3.a Riding coordinates:
 N4(H4), N10(H10)
3.b Secondary CH2 refined with riding coordinates:
 C63(H63A,H63B)
3.c Aromatic/amide H refined with riding coordinates:
 C44(H44), C50(H50), C55(H55), C57(H57), C58(H58), C65(H65), C75(H75),
 C107(H107), C108(H108), C109(H109)
;
_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_occupancy
Co1 Co 0.36007(2) 1.00646(2) 0.09217(2) 0.04530(13) Uani 1 1 d . .
O13 O 0.45084(14) 0.91842(14) 0.15076(16) 0.0703(6) Uani 1 1 d . .
O15 O 0.41755(12) 1.09336(11) 0.18091(11) 0.0527(4) Uani 1 1 d . .
N1 N 0.33224(15) 0.96392(15) -0.02835(14) 0.0543(5) Uani 1 1 d . .
N3 N 0.24164(16) 1.05251(16) 0.07232(17) 0.0632(6) Uani 1 1 d . .
N4 N 0.3454(2) 0.86599(17) 0.18317(19) 0.0803(9) Uani 1 1 d . .
H4 H 0.3234 0.8284 0.2027 0.096 Uiso 1 1 d R .
N5 N 0.30243(17) 0.92895(15) 0.14754(15) 0.0591(6) Uani 1 1 d . .
N10 N 0.46775(14) 1.13605(13) 0.08148(13) 0.0503(5) Uani 1 1 d . .
H10 H 0.4988 1.1652 0.0622 0.060 Uiso 1 1 d R .
N11 N 0.42543(12) 1.07692(12) 0.03681(12) 0.0437(4) Uani 1 1 d . .
C44 C 0.2683(3) 0.8850(3) -0.1416(2) 0.0802(10) Uani 1 1 d . .
H44 H 0.2309 0.8463 -0.1637 0.096 Uiso 1 1 calc R .
C45 C 0.1919(2) 1.0070(2) 0.1016(3) 0.0766(10) Uani 1 1 d . .
C47 C 0.4222(3) 0.86508(19) 0.1820(3) 0.0878(14) Uani 1 1 d . .
C50 C 0.2796(2) 0.9075(2) -0.0615(2) 0.0748(9) Uani 1 1 d . .
H50 H 0.2502 0.8829 -0.0305 0.090 Uiso 1 1 calc R .
C55 C 0.2111(3) 1.1167(3) 0.0309(3) 0.1023(15) Uani 1 1 d . .
H55 H 0.2441 1.1494 0.0106 0.123 Uiso 1 1 calc R .
C57 C 0.3114(2) 0.9191(2) -0.1871(2) 0.0686(8) Uani 1 1 d . .
H57 H 0.3052 0.9031 -0.2401 0.082 Uiso 1 1 calc R .
C58 C 0.2279(2) 0.9380(2) 0.1432(2) 0.0758(10) Uani 1 1 d . .
H58 H 0.1989 0.9026 0.1653 0.091 Uiso 1 1 calc R .
C63 C 0.5035(2) 1.20712(16) 0.20693(18) 0.0568(6) Uani 1 1 d . .
H63A H 0.4823 1.2560 0.1813 0.068 Uiso 1 1 calc R .
H63B H 0.5603 1.2042 0.2081 0.068 Uiso 1 1 calc R .
C65 C 0.3643(2) 0.9775(2) -0.15461(17) 0.0598(7) Uani 1 1 d . .
H65 H 0.3941 1.0020 -0.1854 0.072 Uiso 1 1 calc R .
C72 C 0.45952(16) 1.14130(15) 0.15727(15) 0.0469(5) Uani 1 1 d . .
C73 C 0.37304(17) 0.99987(15) -0.07592(16) 0.0470(6) Uani 1 1 d . .
C75 C 0.42491(16) 1.06425(16) -0.03712(15) 0.0491(6) Uani 1 1 d . .
H75 H 0.4552 1.0938 -0.0637 0.059 Uiso 1 1 calc R .
C106 C 0.4542(8) 0.7976(5) 0.2487(10) 0.080(4) Uani 0.34 1 d . P
C16B C 0.4933(7) 0.7966(6) 0.1999(6) 0.054(2) Uiso 0.33 1 d . P
C16C C 0.4683(8) 0.7923(8) 0.2147(8) 0.056(3) Uiso 0.33 1 d . P
C107 C 0.1106(4) 1.0250(5) 0.0920(6) 0.146(3) Uani 1 1 d . .
H107 H 0.0785 0.9916 0.1129 0.175 Uiso 1 1 calc R .
C108 C 0.0792(5) 1.0879(5) 0.0541(8) 0.194(5) Uani 1 1 d . .
H108 H 0.0260 1.1019 0.0508 0.233 Uiso 1 1 calc R .
C109 C 0.1276(5) 1.1344(4) 0.0181(6) 0.175(4) Uani 1 1 d . .
H109 H 0.1049 1.1767 -0.0140 0.210 Uiso 1 1 calc R .
Cl3 Cl 0.10759(6) 0.22006(6) 0.51367(9) 0.0937(3) Uani 1 1 d . .
O9 O 0.0665(4) 0.1952(5) 0.5688(4) 0.196(3) Uani 1 1 d . .
O10 O 0.1902(3) 0.2235(3) 0.5608(4) 0.158(2) Uani 1 1 d . .
O18 O 0.0961(3) 0.1694(4) 0.4542(3) 0.159(2) Uani 1 1 d . .
O22 O 0.0687(4) 0.2901(3) 0.4904(3) 0.175(2) Uani 1 1 d . .
Cl1 Cl 0.25106(13) 0.29566(9) 0.16523(8) 0.1405(7) Uani 1 1 d . .
O1 O 0.2252(6) 0.2595(3) 0.2291(3) 0.219(4) Uani 1 1 d . .
O2 O 0.2706(6) 0.3704(4) 0.1855(4) 0.233(4) Uani 1 1 d . .
O3 O 0.3073(4) 0.2514(4) 0.1411(3) 0.187(3) Uani 1 1 d . .
O19 O 0.1834(4) 0.3047(4) 0.0990(4) 0.187(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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 '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'
O O 0.0106 0.0060 '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
O15 Co1 O13 90.99(8) . .
N1 Co1 O13 98.96(10) . .
N1 Co1 O15 149.40(8) . .
N3 Co1 O13 148.81(11) . .
N3 Co1 O15 95.24(9) . .
N3 Co1 N1 91.04(10) . .
N5 Co1 O13 73.32(11) . .
N5 Co1 O15 107.66(9) . .
N5 Co1 N1 102.91(10) . .
N5 Co1 N3 75.67(11) . .
N5 Co1 N11 174.98(10) . .
N11 Co1 O13 101.98(9) . .
N11 Co1 O15 73.82(8) . .
N11 Co1 N1 75.82(9) . .
N11 Co1 N3 109.11(10) . .
C47 O13 Co1 113.0(3) . .
C72 O15 Co1 114.84(17) . .
C50 N1 Co1 127.6(2) . .
C50 N1 C73 117.8(3) . .
C73 N1 Co1 114.56(18) . .
C45 N3 Co1 113.6(2) . .
C55 N3 Co1 127.7(3) . .
C55 N3 C45 118.5(4) . .
N5 N4 H4 122.0 . .
C47 N4 H4 122.8 . .
C47 N4 N5 115.1(3) . .
N4 N5 Co1 117.1(2) . .
C58 N5 Co1 120.0(3) . .
C58 N5 N4 122.7(3) . .
N11 N10 H10 120.5 . .
C72 N10 H10 124.8 . .
C72 N10 N11 114.6(2) . .
N10 N11 Co1 116.89(15) . .
C75 N11 Co1 120.10(18) . .
C75 N11 N10 123.0(2) . .
C50 C44 H44 119.9 . .
C57 C44 H44 119.9 . .
C57 C44 C50 120.3(3) . .
N3 C45 C58 115.6(3) . .
N3 C45 C107 122.8(5) . .
C107 C45 C58 121.6(5) . .
O13 C47 N4 121.1(3) . .
O13 C47 C106 138.0(6) . .
O13 C47 C16B 104.2(6) . .
O13 C47 C16C 123.2(7) . .
N4 C47 C106 98.4(7) . .
N4 C47 C16B 133.7(5) . .
N4 C47 C16C 115.5(7) . .
N1 C50 C44 121.2(3) . .
N1 C50 H50 119.4 . .
C44 C50 H50 119.4 . .
N3 C55 H55 120.3 . .
N3 C55 C109 119.4(6) . .
C109 C55 H55 120.3 . .
C44 C57 H57 120.4 . .
C44 C57 C65 119.2(3) . .
C65 C57 H57 120.4 . .
N5 C58 C45 115.0(3) . .
N5 C58 H58 122.5 . .
C45 C58 H58 122.5 . .
C63 C63 H63A 108.9 2_655 .
C63 C63 H63B 108.9 2_655 .
H63A C63 H63B 107.7 . .
C72 C63 C63 113.4(2) . 2_655
C72 C63 H63A 108.9 . .
C72 C63 H63B 108.9 . .
C57 C65 H65 120.3 . .
C57 C65 C73 119.4(3) . .
C73 C65 H65 120.3 . .
O15 C72 N10 119.8(2) . .
O15 C72 C63 124.4(2) . .
N10 C72 C63 115.7(2) . .
N1 C73 C65 122.0(3) . .
N1 C73 C75 114.6(2) . .
C65 C73 C75 123.4(3) . .
N11 C75 C73 114.8(2) . .
N11 C75 H75 122.6 . .
C73 C75 H75 122.6 . .
C106 C106 C47 99.6(13) 2_655 .
C16B C106 C47 70.3(10) . .
C16B C106 C47 129.9(9) 2_655 .
C16B C106 C106 50.5(8) 2_655 2_655
C16B C106 C16B 94.1(14) 2_655 .
C16B C106 C16C 69.6(12) . 2_655
C16C C106 C47 68.0(16) . .
C16C C106 C47 119.7(14) 2_655 .
C16C C106 C106 56(2) . 2_655
C16C C106 C16B 106(2) . 2_655
C16C C106 C16C 82(2) . 2_655
C47 C16B C16B 94.6(7) . 2_655
C106 C16B C47 66.4(7) . .
C106 C16B C47 123.4(10) 2_655 .
C106 C16B C106 85.9(14) 2_655 .
C106 C16B C16B 46.0(11) 2_655 2_655
C106 C16B C16C 58.6(9) . 2_655
C16C C16B C47 109.6(10) 2_655 .
C16C C16B C47 63.9(19) . .
C16C C16B C106 102(2) . 2_655
C16C C16B C16B 56.1(18) . 2_655
C16C C16B C16C 74(2) . 2_655
C106 C16C C47 119.1(11) 2_655 .
C106 C16C C47 86.5(16) . .
C106 C16C C106 97(2) . 2_655
C106 C16C C16B 51.8(11) 2_655 2_655
C106 C16C C16B 45.9(15) . 2_655
C106 C16C C16C 68.5(17) . 2_655
C16B C16C C47 112.9(11) 2_655 .
C16B C16C C47 97(2) . .
C16B C16C C106 148(3) . .
C16B C16C C106 53.6(18) . 2_655
C16B C16C C16B 105(2) . 2_655
C16B C16C C16C 83(2) . 2_655
C16C C16C C47 122.3(6) 2_655 .
C45 C107 H107 119.7 . .
C108 C107 C45 120.5(7) . .
C108 C107 H107 119.7 . .
C107 C108 H108 120.8 . .
C107 C108 C109 118.5(6) . .
C109 C108 H108 120.8 . .
C55 C109 H109 120.0 . .
C108 C109 C55 120.0(7) . .
C108 C109 H109 120.0 . .
O9 Cl3 O10 103.4(4) . .
O18 Cl3 O9 109.3(4) . .
O18 Cl3 O10 112.7(3) . .
O18 Cl3 O22 112.9(4) . .
O22 Cl3 O9 99.8(4) . .
O22 Cl3 O10 117.1(4) . .
O2 Cl1 O1 108.6(4) . .
O2 Cl1 O3 117.2(5) . .
O2 Cl1 O19 101.5(5) . .
O3 Cl1 O1 112.4(4) . .
O3 Cl1 O19 108.1(3) . .
O19 Cl1 O1 108.2(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O13 2.205(2) .
Co1 O15 2.168(2) .
Co1 N1 2.127(2) .
Co1 N3 2.119(3) .
Co1 N5 2.039(2) .
Co1 N11 2.049(2) .
O13 C47 1.229(5) .
O15 C72 1.231(3) .
N1 C50 1.340(4) .
N1 C73 1.360(3) .
N3 C45 1.350(5) .
N3 C55 1.337(5) .
N4 H4 0.8599 .
N4 N5 1.355(4) .
N4 C47 1.322(6) .
N5 C58 1.270(5) .
N10 H10 0.8598 .
N10 N11 1.357(3) .
N10 C72 1.352(3) .
N11 C75 1.288(3) .
C44 H44 0.9300 .
C44 C50 1.392(5) .
C44 C57 1.348(5) .
C45 C58 1.431(6) .
C45 C107 1.394(7) .
C47 C106 1.616(12) .
C47 C16B 1.660(11) .
C47 C16C 1.501(13) .
C50 H50 0.9300 .
C55 H55 0.9300 .
C55 C109 1.422(9) .
C57 H57 0.9300 .
C57 C65 1.364(5) .
C58 H58 0.9300 .
C63 C63 1.519(6) 2_655
C63 H63A 0.9700 .
C63 H63B 0.9700 .
C63 C72 1.490(4) .
C65 H65 0.9300 .
C65 C73 1.375(4) .
C73 C75 1.460(4) .
C75 H75 0.9300 .
C106 C106 1.56(3) 2_655
C106 C16B 1.078(14) 2_655
C106 C16B 1.21(2) .
C106 C16C 1.311(14) 2_655
C106 C16C 0.697(17) .
C16B C106 1.078(14) 2_655
C16B C16B 1.67(2) 2_655
C16B C16C 1.440(14) 2_655
C16B C16C 0.558(13) .
C16C C106 1.311(14) 2_655
C16C C16B 1.440(14) 2_655
C16C C16C 1.39(3) 2_655
C107 H107 0.9300 .
C107 C108 1.298(11) .
C108 H108 0.9300 .
C108 C109 1.409(13) .
C109 H109 0.9300 .
Cl3 O9 1.394(6) .
Cl3 O10 1.430(4) .
Cl3 O18 1.314(5) .
Cl3 O22 1.378(4) .
Cl1 O1 1.432(6) .
Cl1 O2 1.346(7) .
Cl1 O3 1.377(5) .
Cl1 O19 1.398(6) .
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
Co1 O13 C47 N4 -4.1(5) . .
Co1 O13 C47 C106 -161.7(10) . .
Co1 O13 C47 C16B 165.7(4) . .
Co1 O13 C47 C16C 170.6(6) . .
Co1 O15 C72 N10 -1.1(3) . .
Co1 O15 C72 C63 178.8(2) . .
Co1 N1 C50 C44 -179.2(3) . .
Co1 N1 C73 C65 177.6(2) . .
Co1 N1 C73 C75 -3.5(3) . .
Co1 N3 C45 C58 2.3(4) . .
Co1 N3 C45 C107 -177.2(5) . .
Co1 N3 C55 C109 174.4(5) . .
Co1 N5 C58 C45 -3.3(4) . .
Co1 N11 C75 C73 2.2(3) . .
O13 C47 C106 C106 -17.0(17) . 2_655
O13 C47 C106 C16B -49.7(12) . .
O13 C47 C106 C16B 29(3) . 2_655
O13 C47 C106 C16C 1(2) . 2_655
O13 C47 C106 C16C -64.7(18) . .
O13 C47 C16B C106 148.2(7) . .
O13 C47 C16B C106 80.6(18) . 2_655
O13 C47 C16B C16B 119.2(6) . 2_655
O13 C47 C16B C16C 107.6(10) . 2_655
O13 C47 C16B C16C 168(2) . .
O13 C47 C16C C106 37(2) . 2_655
O13 C47 C16C C106 133.7(15) . .
O13 C47 C16C C16B -14(2) . .
O13 C47 C16C C16B 95.2(13) . 2_655
O13 C47 C16C C16C 72(2) . 2_655
N1 C73 C75 N11 1.0(3) . .
N3 C45 C58 N5 0.5(5) . .
N3 C45 C107 C108 -0.5(12) . .
N3 C55 C109 C108 4.7(12) . .
N4 N5 C58 C45 -178.5(3) . .
N4 C47 C106 C106 -177.8(10) . 2_655
N4 C47 C106 C16B 149.5(7) . .
N4 C47 C106 C16B -132(2) . 2_655
N4 C47 C106 C16C -159.6(16) . 2_655
N4 C47 C106 C16C 134.5(17) . .
N4 C47 C16B C106 -44.0(9) . .
N4 C47 C16B C106 -111.6(17) . 2_655
N4 C47 C16B C16B -73.0(8) . 2_655
N4 C47 C16B C16C -84.6(11) . 2_655
N4 C47 C16B C16C -24(2) . .
N4 C47 C16C C106 -147.7(16) . 2_655
N4 C47 C16C C106 -51.4(18) . .
N4 C47 C16C C16B 160.6(19) . .
N4 C47 C16C C16B -89.9(12) . 2_655
N4 C47 C16C C16C -113.2(17) . 2_655
N5 N4 C47 O13 0.3(5) . .
N5 N4 C47 C106 165.3(5) . .
N5 N4 C47 C16B -165.9(6) . .
N5 N4 C47 C16C -174.8(6) . .
N10 N11 C75 C73 -177.5(2) . .
N11 N10 C72 O15 1.5(4) . .
N11 N10 C72 C63 -178.4(2) . .
C44 C57 C65 C73 0.6(5) . .
C45 N3 C55 C109 -0.8(7) . .
C45 C107 C108 C109 4.4(16) . .
C47 N4 N5 Co1 4.1(4) . .
C47 N4 N5 C58 179.5(3) . .
C47 C106 C16B C106 129.3(7) . 2_655
C47 C106 C16B C16B 131.1(7) . 2_655
C47 C106 C16B C16C -78(6) . .
C47 C106 C16B C16C 134.0(9) . 2_655
C47 C106 C16C C106 118.9(12) . 2_655
C47 C106 C16C C16B 127.0(9) . 2_655
C47 C106 C16C C16B 97(6) . .
C47 C106 C16C C16C 126.8(6) . 2_655
C47 C16B C16C C106 -94(6) . .
C47 C16B C16C C106 -121.6(10) . 2_655
C47 C16B C16C C16B -115.9(17) . 2_655
C47 C16B C16C C16C -121.8(7) . 2_655
C50 N1 C73 C65 -2.9(4) . .
C50 N1 C73 C75 175.9(3) . .
C50 C44 C57 C65 -2.1(6) . .
C55 N3 C45 C58 178.1(4) . .
C55 N3 C45 C107 -1.4(7) . .
C57 C44 C50 N1 1.1(7) . .
C57 C65 C73 N1 2.0(5) . .
C57 C65 C73 C75 -176.8(3) . .
C58 C45 C107 C108 -180.0(8) . .
C63 C63 C72 O15 3.8(4) 2_655 .
C63 C63 C72 N10 -176.3(3) 2_655 .
C65 C73 C75 N11 179.8(3) . .
C72 N10 N11 Co1 -1.2(3) . .
C72 N10 N11 C75 178.6(2) . .
C73 N1 C50 C44 1.4(6) . .
C106 C47 C16B C106 -67.6(16) . 2_655
C106 C47 C16B C16B -29.0(6) . 2_655
C106 C47 C16B C16C 19(2) . .
C106 C47 C16B C16C -40.6(9) . 2_655
C106 C47 C16C C106 -96(3) . 2_655
C106 C47 C16C C16B -148(3) . .
C106 C47 C16C C16B -38.5(14) . 2_655
C106 C47 C16C C16C -61.8(19) . 2_655
C106 C106 C16B C47 -129.3(7) 2_655 .
C106 C106 C16B C16B 1.8(13) 2_655 2_655
C106 C106 C16B C16C 153(6) 2_655 .
C106 C106 C16B C16C 4.7(10) 2_655 2_655
C106 C106 C16C C47 -118.9(12) 2_655 .
C106 C106 C16C C16B -22(5) 2_655 .
C106 C106 C16C C16B 8.0(17) 2_655 2_655
C106 C106 C16C C16C 7.8(15) 2_655 2_655
C106 C16B C16C C47 121.6(10) 2_655 .
C106 C16B C16C C47 94(6) . .
C106 C16B C16C C106 28(6) 2_655 .
C106 C16B C16C C106 -28(6) . 2_655
C106 C16B C16C C16B 6(2) 2_655 2_655
C106 C16B C16C C16B -22(5) . 2_655
C106 C16B C16C C16C -0.2(8) 2_655 2_655
C106 C16B C16C C16C -28(6) . 2_655
C16B C47 C106 C106 32.7(9) . 2_655
C16B C47 C106 C16B 78(2) . 2_655
C16B C47 C106 C16C -15.0(16) . .
C16B C47 C106 C16C 50.9(15) . 2_655
C16B C47 C16C C106 148(3) . .
C16B C47 C16C C106 51.7(19) . 2_655
C16B C47 C16C C16B 110(2) . 2_655
C16B C47 C16C C16C 86(2) . 2_655
C16B C106 C16B C47 -131.1(7) 2_655 .
C16B C106 C16B C106 -1.8(13) 2_655 2_655
C16B C106 C16B C16C 3.0(11) 2_655 2_655
C16B C106 C16B C16C 151(6) 2_655 .
C16B C106 C16C C47 -97(6) . .
C16B C106 C16C C47 -127.0(9) 2_655 .
C16B C106 C16C C106 -8.0(17) 2_655 2_655
C16B C106 C16C C106 22(5) . 2_655
C16B C106 C16C C16B 30(6) . 2_655
C16B C106 C16C C16B -30(6) 2_655 .
C16B C106 C16C C16C 30(6) . 2_655
C16B C106 C16C C16C -0.2(7) 2_655 2_655
C16B C16B C16C C47 115.9(17) 2_655 .
C16B C16B C16C C106 -6(2) 2_655 2_655
C16B C16B C16C C106 22(5) 2_655 .
C16B C16B C16C C16C -6.0(15) 2_655 2_655
C16C C47 C106 C106 47.7(19) . 2_655
C16C C47 C106 C16B 93(3) . 2_655
C16C C47 C106 C16B 15.0(16) . .
C16C C47 C106 C16C 66(2) . 2_655
C16C C47 C16B C106 -19(2) . .
C16C C47 C16B C106 -87(2) . 2_655
C16C C47 C16B C16B -48.5(19) . 2_655
C16C C47 C16B C16C -60.1(19) . 2_655
C16C C106 C16B C47 -134.0(9) 2_655 .
C16C C106 C16B C47 78(6) . .
C16C C106 C16B C106 -4.7(10) 2_655 2_655
C16C C106 C16B C106 -153(6) . 2_655
C16C C106 C16B C16B -151(6) . 2_655
C16C C106 C16B C16B -3.0(11) 2_655 2_655
C16C C106 C16B C16C -148(7) . 2_655
C16C C106 C16B C16C 148(7) 2_655 .
C16C C106 C16C C47 -126.8(6) 2_655 .
C16C C106 C16C C106 -7.8(15) 2_655 2_655
C16C C106 C16C C16B 0.2(7) 2_655 2_655
C16C C106 C16C C16B -30(6) 2_655 .
C16C C16B C16C C47 121.8(7) 2_655 .
C16C C16B C16C C106 0.2(8) 2_655 2_655
C16C C16B C16C C106 28(6) 2_655 .
C16C C16B C16C C16B 6.0(15) 2_655 2_655
C107 C45 C58 N5 -180.0(5) . .
C107 C108 C109 C55 -6.6(16) . .
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 0.000 0.004 0.250 164.3 0.0
2 0.000 -0.004 0.750 164.3 0.0
3 0.500 0.504 0.250 164.3 0.0
4 0.500 0.496 0.750 164.3 0.0
