#------------------------------------------------------------------------------
#$Date: 2019-11-08 01:19:53 +0200 (Fri, 08 Nov 2019) $
#$Revision: 224472 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/08/7700899.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_7700899
loop_
_publ_author_name
'Mandal, Arnab'
'Ganguly, Sumi'
'Mukherjee, Somali'
'Das, Debasis'
_publ_section_title
;
 Green synthesis of nanoscale cobalt(ii)-based MOFs: highly efficient
 photo-induced green catalysts for the degradation of industrially used
 dyes.
;
_journal_issue                   36
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              13869
_journal_page_last               13879
_journal_paper_doi               10.1039/c9dt02394a
_journal_volume                  48
_journal_year                    2019
_chemical_formula_moiety         'C20 H17 Co N3 O5, 1[H2O]'
_chemical_formula_sum            'C20 H19 Co N3 O6'
_chemical_formula_weight         456.31
_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   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2019-01-22
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-02-17 deposited with the CCDC.    2019-08-21 downloaded from the CCDC.
;
_cell_angle_alpha                96.921(6)
_cell_angle_beta                 105.824(7)
_cell_angle_gamma                100.478(7)
_cell_formula_units_Z            2
_cell_length_a                   8.5998(8)
_cell_length_b                   10.0610(8)
_cell_length_c                   13.6233(10)
_cell_measurement_reflns_used    2400
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.58
_cell_measurement_theta_min      2.99
_cell_volume                     1096.97(17)
_computing_cell_refinement       'BRUKER SMART APEX 2'
_computing_data_collection       'BRUKER SMART APEX 2'
_computing_data_reduction        'BRUKER SAINT'
_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    'XT (Sheldrick, 2015)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'BRUKER SMART APEX CCD DIFFRACTOMETER'
_diffrn_measurement_method       'OMEGA-PHI SCAN'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0625
_diffrn_reflns_av_unetI/netI     0.1204
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            9072
_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         26.370
_diffrn_reflns_theta_min         2.896
_exptl_absorpt_coefficient_mu    0.821
_exptl_absorpt_correction_T_max  0.670
_exptl_absorpt_correction_T_min  0.605
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'BRUKER SADABS'
_exptl_crystal_colour            'clear pink'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   pinkish
_exptl_crystal_colour_primary    pink
_exptl_crystal_density_diffrn    1.381
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             450
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.23
_exptl_transmission_factor_max   0.670
_exptl_transmission_factor_min   0.605
_refine_diff_density_max         0.665
_refine_diff_density_min         -0.528
_refine_diff_density_rms         0.089
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     293
_refine_ls_number_reflns         4462
_refine_ls_number_restraints     33
_refine_ls_restrained_S_all      1.006
_refine_ls_R_factor_all          0.1015
_refine_ls_R_factor_gt           0.0659
_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)+(0.0747P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1597
_refine_ls_wR_factor_ref         0.1779
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2759
_reflns_number_total             4462
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9dt02394a2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7700899--7700900.cif.'
_cod_original_cell_volume        1096.97(16)
_cod_database_code               7700899
_shelx_shelxl_version_number     2018/3
_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_max   0.670
_shelx_estimated_absorpt_t_min   0.605
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
2. Restrained distances
 C8-C7 = C8-C7B
 1.47 with sigma of 0.02
 C6-C7 = C6B-C7B
 1.33 with sigma of 0.02
 C3-C6 = C3B-C6B
 1.47 with sigma of 0.02
 C1-C2B = C2B-C3B = C3B-C4B = C4B-C5
 1.39 with sigma of 0.02
 C1-C2 = C2-C3 = C3-C4 = C4-C5
 1.39 with sigma of 0.02
 C9-C7 = C7-C12 = C4-C6 = C6-C2
 2.49 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
Uanis(C2) \\sim Ueq, Uanis(C3) \\sim Ueq, Uanis(C4) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(C17) = Uanis(C19)
4. Others
 Sof(C2B)=Sof(H2B)=Sof(C3B)=Sof(C4B)=Sof(H4B)=Sof(C6B)=Sof(H6B)=Sof(C7B)=
 Sof(H7B)=1-FVAR(1)
 Sof(C2)=Sof(H2)=Sof(C3)=Sof(C4)=Sof(H4)=Sof(C6)=Sof(H6)=Sof(C7)=Sof(H7)=FVAR(1)
5.a Everything fixed:
 H6, H7, H2B, H4B, H6B, H7B
5.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C4(H4), C5(H5), C9(H9), C10(H10), C11(H11), C12(H12),
 C16(H16), C19(H19), C21(H21)
5.c X=CH2 refined with riding coordinates:
 N3(H3A,H3B)
;
_olex2_date_sample_data_collection 2018-11-20
_olex2_exptl_crystal_mounting_method
'The crystal was mounted on a glass fibre oil'
_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
_atom_site_disorder_assembly
_atom_site_disorder_group
Co Co 0.66155(7) 0.88158(6) 0.05119(5) 0.0297(2) Uani 1 1 d . . . . .
O1 O 0.8875(4) 0.8015(3) 0.1030(3) 0.0488(10) Uani 1 1 d . . . . .
O2 O 0.6447(4) 0.6655(3) 0.0341(3) 0.0413(9) Uani 1 1 d . . . . .
O3 O 0.4108(3) 0.8431(3) 0.0027(3) 0.0342(8) Uani 1 1 d . . . . .
O4 O 0.7935(3) 1.0796(3) 0.0927(3) 0.0400(9) Uani 1 1 d . . . . .
N1 N 0.6470(6) 0.8974(4) 0.2062(4) 0.0465(11) Uani 1 1 d . . . A 1
C1 C 0.5140(8) 0.8277(6) 0.2265(5) 0.0605(17) Uani 1 1 d D . . A 1
H1 H 0.415795 0.775313 0.179364 0.073 Uiso 1 1 calc R . . A 1
C2 C 0.5598(19) 0.8534(15) 0.3419(10) 0.035(4) Uani 0.444(13) 1 d D U P A 1
H2 H 0.481397 0.803612 0.366809 0.042 Uiso 0.444(13) 1 calc R . P A 1
C3 C 0.694(2) 0.936(2) 0.4201(11) 0.044(5) Uani 0.444(13) 1 d D U P A 1
C4 C 0.8171(19) 1.0109(16) 0.3895(9) 0.042(4) Uani 0.444(13) 1 d D U P A 1
H4 H 0.911070 1.074811 0.431712 0.050 Uiso 0.444(13) 1 calc R . P A 1
C5 C 0.7738(8) 0.9733(7) 0.2866(5) 0.0661(18) Uani 1 1 d D . . A 1
H5 H 0.859448 1.012522 0.262460 0.079 Uiso 1 1 calc R . . A 1
C6 C 0.7192(14) 0.9524(13) 0.5320(10) 0.048(4) Uani 0.444(13) 1 d D . P A 1
H6 H 0.816750 1.000690 0.563250 0.058 Uiso 0.4441 1 d . . P A 1
C7 C 0.6227(17) 0.8795(14) 0.5754(9) 0.031(4) Uani 0.444(13) 1 d D . P A 1
H7 H 0.516370 0.818620 0.534010 0.037 Uiso 0.4441 1 d . . P A 1
C8 C 0.6659(8) 0.8939(5) 0.6911(5) 0.0495(14) Uani 1 1 d D . . A 1
C9 C 0.5412(7) 0.8063(5) 0.7133(4) 0.0481(14) Uani 1 1 d D . . A 1
H9 H 0.453837 0.749803 0.659744 0.058 Uiso 1 1 calc R . . A 1
C10 C 0.5471(6) 0.8032(5) 0.8158(4) 0.0415(13) Uani 1 1 d . . . A 1
H10 H 0.461364 0.744066 0.828753 0.050 Uiso 1 1 calc R . . A 1
N2 N 0.6693(4) 0.8804(4) 0.8975(3) 0.0328(9) Uani 1 1 d . . . A 1
C11 C 0.7898(6) 0.9646(5) 0.8745(4) 0.0380(12) Uani 1 1 d . . . A 1
H11 H 0.876732 1.019698 0.929047 0.046 Uiso 1 1 calc R . . A 1
C12 C 0.7913(7) 0.9736(5) 0.7755(5) 0.0501(15) Uani 1 1 d D . . A 1
H12 H 0.877965 1.034106 0.764645 0.060 Uiso 1 1 calc R . . A 1
C2B C 0.4732(12) 0.8115(11) 0.3172(8) 0.036(3) Uani 0.556(13) 1 d D . P A 2
H2B H 0.370980 0.768420 0.318850 0.043 Uiso 0.5559 1 d . . P A 2
C3B C 0.6009(14) 0.8786(10) 0.4044(8) 0.030(3) Uani 0.556(13) 1 d D . P A 2
C4B C 0.7401(17) 0.9530(14) 0.3867(10) 0.042(4) Uani 0.556(13) 1 d D . P A 2
H4B H 0.830820 1.006000 0.456260 0.050 Uiso 0.5559 1 d . . P A 2
C6B C 0.5858(10) 0.8671(8) 0.5090(8) 0.032(3) Uani 0.556(13) 1 d D . P A 2
H6B H 0.481700 0.815290 0.490000 0.038 Uiso 0.5559 1 d . . P A 2
C7B C 0.7025(12) 0.9198(11) 0.5967(10) 0.039(4) Uani 0.556(13) 1 d D . P A 2
H7B H 0.805780 0.974510 0.600850 0.046 Uiso 0.5559 1 d . . P A 2
C14 C 0.7979(6) 0.6838(5) 0.0764(4) 0.0396(13) Uani 1 1 d . . . . .
C15 C 0.8724(6) 0.5613(5) 0.0955(5) 0.0481(15) Uani 1 1 d . . . . .
C16 C 1.0404(6) 0.5788(5) 0.1348(5) 0.067(2) Uani 1 1 d . . . . .
H16 H 1.107533 0.666993 0.152035 0.080 Uiso 1 1 calc R . . . .
C17 C 1.1129(6) 0.4666(5) 0.1494(6) 0.0749(16) Uani 1 1 d . . . . .
N3 N 1.2852(5) 0.4832(5) 0.1856(5) 0.112(3) Uani 1 1 d . . . . .
H3A H 1.348822 0.563941 0.199260 0.134 Uiso 1 1 calc R . . . .
H3B H 1.327560 0.412732 0.194095 0.134 Uiso 1 1 calc R . . . .
C19 C 1.0086(6) 0.3343(5) 0.1261(6) 0.0749(16) Uani 1 1 d . . . . .
H19 H 1.054219 0.258515 0.137830 0.090 Uiso 1 1 calc R . . . .
C20 C 0.8392(6) 0.3168(5) 0.0859(5) 0.0464(14) Uani 1 1 d . . . . .
C21 C 0.7700(5) 0.4279(5) 0.0683(4) 0.0401(13) Uani 1 1 d . . . . .
H21 H 0.656084 0.415089 0.038643 0.048 Uiso 1 1 calc R . . . .
C22 C 0.2673(5) 0.8261(5) -0.0567(4) 0.0367(12) 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'
Co Co 0.3494 0.9721 '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'
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
O1 Co C14 29.75(12) . .
O2 Co O1 59.84(11) . .
O2 Co N1 92.94(15) . .
O2 Co C14 30.11(13) . .
O3 Co O1 147.95(12) . .
O3 Co O2 88.70(11) . .
O3 Co O4 119.25(12) . .
O3 Co N1 87.38(15) . .
O3 Co N2 90.99(13) . 1_554
O3 Co C14 118.48(13) . .
O4 Co O1 92.19(11) . .
O4 Co O2 151.99(12) . .
O4 Co N1 86.99(16) . .
O4 Co N2 90.15(14) . 1_554
O4 Co C14 121.94(14) . .
N1 Co O1 88.29(15) . .
N1 Co C14 89.81(16) . .
N2 Co O1 95.30(14) 1_554 .
N2 Co O2 91.22(14) 1_554 .
N2 Co N1 175.50(13) 1_554 .
N2 Co C14 94.65(15) 1_554 .
C14 O1 Co 88.2(3) . .
C14 O2 Co 91.4(3) . .
C22 O3 Co 159.3(3) . .
C22 O4 Co 120.7(3) 2_675 .
C1 N1 Co 120.9(4) . .
C1 N1 C5 118.1(5) . .
C5 N1 Co 120.9(4) . .
N1 C1 H1 127.9 . .
N1 C1 C2 104.3(8) . .
C2 C1 H1 127.9 . .
C1 C2 H2 113.1 . .
C3 C2 C1 133.8(11) . .
C3 C2 H2 113.1 . .
C2 C3 C6 127.2(13) . .
C4 C3 C2 116.6(12) . .
C4 C3 C6 116.3(13) . .
C3 C4 H4 127.1 . .
C5 C4 C3 105.8(12) . .
C5 C4 H4 127.1 . .
N1 C5 H5 109.5 . .
C4 C5 N1 141.0(10) . .
C4 C5 H5 109.5 . .
C3 C6 H6 108.4 . .
C7 C6 C3 124.4(13) . .
C7 C6 H6 125.5 . .
C6 C7 H7 121.5 . .
C6 C7 C8 121.0(13) . .
C8 C7 H7 117.3 . .
C9 C8 C7 107.7(7) . .
C9 C8 C12 116.3(5) . .
C12 C8 C7 136.0(8) . .
C8 C9 H9 120.2 . .
C8 C9 C10 119.6(5) . .
C10 C9 H9 120.2 . .
C9 C10 H10 118.0 . .
N2 C10 C9 123.9(5) . .
N2 C10 H10 118.0 . .
C10 N2 Co 121.9(3) . 1_556
C10 N2 C11 115.7(4) . .
C11 N2 Co 122.2(3) . 1_556
N2 C11 H11 118.2 . .
N2 C11 C12 123.6(5) . .
C12 C11 H11 118.2 . .
C8 C12 H12 119.5 . .
C11 C12 C8 121.0(5) . .
C11 C12 H12 119.5 . .
C3B C2B H2B 123.7 . .
C2B C3B C4B 115.9(9) . .
C2B C3B C6B 120.2(8) . .
C4B C3B C6B 123.9(10) . .
C3B C4B H4B 112.2 . .
C3B C6B H6B 98.6 . .
C7B C6B C3B 125.3(10) . .
C7B C6B H6B 136.0 . .
C6B C7B H7B 123.4 . .
O1 C14 Co 62.1(2) . .
O1 C14 O2 120.5(4) . .
O1 C14 C15 120.1(4) . .
O2 C14 Co 58.5(2) . .
O2 C14 C15 119.4(4) . .
C15 C14 Co 176.2(4) . .
C16 C15 C14 120.0(4) . .
C16 C15 C21 119.8(4) . .
C21 C15 C14 120.2(4) . .
C15 C16 H16 119.5 . .
C15 C16 C17 121.1(5) . .
C17 C16 H16 119.5 . .
C16 C17 N3 121.4(5) . .
C16 C17 C19 118.5(5) . .
N3 C17 C19 120.1(5) . .
C17 N3 H3A 120.0 . .
C17 N3 H3B 120.0 . .
H3A N3 H3B 120.0 . .
C17 C19 H19 119.9 . .
C20 C19 C17 120.3(5) . .
C20 C19 H19 119.9 . .
C19 C20 C22 118.9(4) . 2_665
C21 C20 C19 120.6(4) . .
C21 C20 C22 120.5(4) . 2_665
C15 C21 H21 120.2 . .
C20 C21 C15 119.7(4) . .
C20 C21 H21 120.2 . .
O3 C22 O4 124.3(4) . 2_675
O3 C22 C20 117.5(4) . 2_665
O4 C22 C20 118.2(4) 2_675 2_665
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co O1 2.209(3) .
Co O2 2.132(3) .
Co O3 2.023(3) .
Co O4 2.033(3) .
Co N1 2.137(5) .
Co N2 2.112(4) 1_554
Co C14 2.500(4) .
O1 C14 1.241(5) .
O2 C14 1.254(5) .
O3 C22 1.246(5) .
O4 C22 1.252(5) 2_675
N1 C1 1.343(7) .
N1 C5 1.348(7) .
C1 H1 0.9300 .
C1 C2 1.489(12) .
C2 H2 0.9300 .
C2 C3 1.388(15) .
C3 C4 1.374(14) .
C3 C6 1.464(15) .
C4 H4 0.9300 .
C4 C5 1.335(12) .
C5 H5 0.9300 .
C6 H6 0.8538 .
C6 C7 1.314(14) .
C7 H7 0.9801 .
C7 C8 1.500(12) .
C8 C9 1.383(7) .
C8 C12 1.384(8) .
C9 H9 0.9300 .
C9 C10 1.389(7) .
C10 H10 0.9300 .
C10 N2 1.342(6) .
N2 C11 1.345(5) .
C11 H11 0.9300 .
C11 C12 1.367(7) .
C12 H12 0.9300 .
C2B H2B 0.9146 .
C2B C3B 1.378(12) .
C3B C4B 1.388(13) .
C3B C6B 1.483(13) .
C4B H4B 1.0555 .
C6B H6B 0.9009 .
C6B C7B 1.309(12) .
C7B H7B 0.9396 .
C14 C15 1.506(6) .
C15 C16 1.367(6) .
C15 C21 1.409(6) .
C16 H16 0.9300 .
C16 C17 1.395(7) .
C17 N3 1.400(6) .
C17 C19 1.409(7) .
N3 H3A 0.8600 .
N3 H3B 0.8600 .
C19 H19 0.9300 .
C19 C20 1.379(6) .
C20 C21 1.375(6) .
C20 C22 1.500(6) 2_665
C21 H21 0.9300 .
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
Co O1 C14 O2 3.0(5) . .
Co O1 C14 C15 -176.4(5) . .
Co O2 C14 O1 -3.1(5) . .
Co O2 C14 C15 176.3(5) . .
Co O3 C22 O4 -70.7(11) . 2_675
Co O3 C22 C20 109.9(8) . 2_665
Co N1 C1 C2 173.9(6) . .
Co N1 C5 C4 179.8(10) . .
Co N2 C11 C12 -174.9(3) 1_556 .
O1 C14 C15 C16 -5.1(9) . .
O1 C14 C15 C21 177.9(5) . .
O2 C14 C15 C16 175.4(6) . .
O2 C14 C15 C21 -1.5(8) . .
N1 C1 C2 C3 5.5(19) . .
C1 N1 C5 C4 -2.8(13) . .
C1 C2 C3 C4 -1(3) . .
C1 C2 C3 C6 178.3(14) . .
C2 C3 C4 C5 -4(2) . .
C2 C3 C6 C7 7(3) . .
C3 C4 C5 N1 7.4(19) . .
C3 C6 C7 C8 174.2(13) . .
C4 C3 C6 C7 -173.5(15) . .
C5 N1 C1 C2 -3.6(8) . .
C6 C3 C4 C5 176.2(12) . .
C6 C7 C8 C9 179.3(11) . .
C6 C7 C8 C12 2.0(18) . .
C7 C8 C9 C10 -177.5(7) . .
C7 C8 C12 C11 177.1(9) . .
C8 C9 C10 N2 -0.6(7) . .
C9 C8 C12 C11 0.0(7) . .
C9 C10 N2 Co 175.3(3) . 1_556
C9 C10 N2 C11 0.3(6) . .
C10 N2 C11 C12 0.1(6) . .
N2 C11 C12 C8 -0.3(7) . .
C12 C8 C9 C10 0.4(7) . .
C2B C3B C6B C7B 175.9(10) . .
C4B C3B C6B C7B -3.1(16) . .
C14 C15 C16 C17 -177.5(6) . .
C14 C15 C21 C20 179.8(5) . .
C15 C16 C17 N3 177.3(7) . .
C15 C16 C17 C19 -2.1(12) . .
C16 C15 C21 C20 2.9(9) . .
C16 C17 C19 C20 2.5(12) . .
C17 C19 C20 C21 -0.2(10) . .
C17 C19 C20 C22 176.8(6) . 2_665
N3 C17 C19 C20 -177.0(7) . .
C19 C20 C21 C15 -2.6(9) . .
C21 C15 C16 C17 -0.6(10) . .
C22 C20 C21 C15 -179.5(5) 2_665 .
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 -0.295 0.500 0.500 322.3 18.5 WATER
