#------------------------------------------------------------------------------
#$Date: 2024-10-06 10:33:00 +0300 (Sun, 06 Oct 2024) $
#$Revision: 295224 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/91/7249185.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_7249185
loop_
_publ_author_name
'Feng, Jialin'
'Mu, Jianshuai'
'Liu, Zhengyu'
'Cheng, Lin'
'Li, Siyu'
'Cheng, Xin'
'Zhang, Shaowei'
'Meng, Xin'
'Wang, Ying'
_publ_section_title
;
 Solvent- and tatrz-induced single-crystal-to-single-crystal
 transformations within cobalt(ii)-triazole MOFs: a luminescent probe for
 frankincense
;
_journal_issue                   36
_journal_name_full               CrystEngComm
_journal_page_first              4953
_journal_page_last               4957
_journal_paper_doi               10.1039/D4CE00360H
_journal_volume                  26
_journal_year                    2024
_chemical_formula_moiety         'C26 H16 Co N6 O4, 3[H2O]'
_chemical_formula_sum            'C26 H22 Co N6 O7'
_chemical_formula_weight         589.434
_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_Int_Tables_number      2
_audit_creation_date             2024-06-08
_audit_creation_method
;
Olex2 1.5-dev
(compiled 2024.05.30 svn.r93eb12d9 for OlexSys, GUI svn.r6697)
;
_audit_update_record
;
2024-06-27 deposited with the CCDC.	2024-08-01 downloaded from the CCDC.
;
_cell_angle_alpha                112.942(2)
_cell_angle_beta                 112.305(2)
_cell_angle_gamma                90.803(2)
_cell_formula_units_Z            2
_cell_length_a                   10.1722(11)
_cell_length_b                   11.4638(13)
_cell_length_c                   13.3885(16)
_cell_measurement_reflns_used    2673
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      27.64
_cell_measurement_theta_min      2.66
_cell_volume                     1305.9(3)
_computing_molecular_graphics    'Olex2 1.5-dev (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-dev (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5-dev (Bourhis et al., 2015)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.9979
_diffrn_measured_fraction_theta_max 0.9979
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0237
_diffrn_reflns_av_unetI/netI     0.0509
_diffrn_reflns_Laue_measured_fraction_full 0.9979
_diffrn_reflns_Laue_measured_fraction_max 0.9979
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            9818
_diffrn_reflns_point_group_measured_fraction_full 0.9979
_diffrn_reflns_point_group_measured_fraction_max 0.9979
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         1.82
_exptl_absorpt_coefficient_mu    0.715
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6588
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.0885 before and 0.0337 after correction.
The Ratio of minimum to maximum transmission is 0.8835.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.499
_exptl_crystal_description       Block
_exptl_crystal_F_000             607.167
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.3787
_refine_diff_density_min         -0.2993
_refine_diff_density_rms         0.0647
_refine_ls_d_res_high            0.8255
_refine_ls_d_res_low             11.2000
_refine_ls_goodness_of_fit_ref   1.0859
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    32
_refine_ls_number_parameters     334
_refine_ls_number_reflns         4858
_refine_ls_number_restraints     72
_refine_ls_restrained_S_all      1.0774
_refine_ls_R_factor_all          0.0429
_refine_ls_R_factor_gt           0.0366
_refine_ls_shift/su_max          -0.0006
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0486P)²+0.0345P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0934
_refine_ls_wR_factor_ref         0.0969
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              11
_reflns_limit_h_min              -12
_reflns_limit_k_max              12
_reflns_limit_k_min              -13
_reflns_limit_l_max              16
_reflns_limit_l_min              0
_reflns_number_gt                4178
_reflns_number_total             4858
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d4ce00360h2.cif
_cod_data_source_block           n160527a_sq
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 7249185--7249187.cif.
;
_cod_original_formula_sum        'C26 H22 Co1 N6 O7'
_cod_database_code               7249185
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C2) \\sim Ueq, Uanis(N3) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
3. Rigid body (RIGU) restrains
 N1, N2, N3, C1, C2
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C2, N3, N1, C1, N2
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
4.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C5(H5), C6(H6), C7(H7), C8(H8), C12(H12), C13(H13), C14(H14),
 C15(H15), C17(H17), C18(H18), C21(H21), C22(H22), C23(H23), C25(H25)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -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_refinement_flags_posn
_atom_site_refinement_flags_adp
Co1 Co 0.32752(3) 0.37594(2) 0.49723(2) 0.02106(11) Uani 1.000000 . .
O1 O 0.22655(15) 0.24974(15) 0.54800(14) 0.0331(4) Uani 1.000000 . .
O2 O 0.11155(16) 0.38236(14) 0.48377(15) 0.0325(4) Uani 1.000000 . .
O3 O -0.32845(16) 0.48795(14) 0.56346(14) 0.0315(4) Uani 1.000000 . .
O4 O -0.47694(15) 0.31988(13) 0.53009(13) 0.0283(4) Uani 1.000000 . .
N1 N 0.25770(19) 0.22074(17) 0.32273(15) 0.0291(4) Uani 1.000000 . U
N2 N 0.26147(19) 0.06118(17) 0.16938(16) 0.0303(4) Uani 1.000000 . U
N3 N 0.1226(2) 0.0492(2) 0.1527(2) 0.0632(7) Uani 1.000000 . U
N4 N 0.4194(2) -0.31594(17) -0.16299(16) 0.0319(5) Uani 1.000000 . .
N5 N 0.5589(2) -0.3244(2) -0.14631(18) 0.0457(6) Uani 1.000000 . .
N6 N 0.4047(2) -0.47520(17) -0.32452(16) 0.0308(4) Uani 1.000000 . .
C1 C 0.3392(2) 0.1617(2) 0.27042(19) 0.0311(5) Uani 1.000000 . U
H1 H 0.4388(2) 0.1875(2) 0.30082(19) 0.0373(6) Uiso 1.000000 R .
C2 C 0.1262(3) 0.1480(3) 0.2468(2) 0.0542(8) Uani 1.000000 . U
H2 H 0.0438(3) 0.1661(3) 0.2599(2) 0.0651(9) Uiso 1.000000 R .
C3 C 0.3067(2) -0.0321(2) 0.08544(19) 0.0292(5) Uani 1.000000 . .
C4 C 0.3800(2) -0.1219(2) 0.11926(19) 0.0314(5) Uani 1.000000 . .
C5 C 0.4171(3) -0.1238(3) 0.2320(2) 0.0446(7) Uani 1.000000 . .
H5 H 0.3889(3) -0.0642(3) 0.2870(2) 0.0535(8) Uiso 1.000000 R .
C6 C 0.4924(3) -0.2102(3) 0.2611(2) 0.0543(8) Uani 1.000000 . .
H6 H 0.5172(3) -0.2083(3) 0.3362(2) 0.0651(9) Uiso 1.000000 R .
C7 C 0.5339(3) -0.3031(3) 0.1789(3) 0.0555(8) Uani 1.000000 . .
H7 H 0.5869(3) -0.3614(3) 0.2005(3) 0.0666(9) Uiso 1.000000 R .
C8 C 0.4975(3) -0.3086(2) 0.0690(2) 0.0442(7) Uani 1.000000 . .
H8 H 0.5229(3) -0.3727(2) 0.0149(2) 0.0530(8) Uiso 1.000000 R .
C9 C 0.4211(3) -0.2182(2) 0.0347(2) 0.0322(5) Uani 1.000000 . .
C10 C 0.3847(2) -0.2164(2) -0.07586(19) 0.0307(5) Uani 1.000000 . .
C11 C 0.3187(2) -0.1222(2) -0.10668(18) 0.0288(5) Uani 1.000000 . .
C12 C 0.2938(3) -0.1138(2) -0.2155(2) 0.0385(6) Uani 1.000000 . .
H12 H 0.3193(3) -0.1755(2) -0.2712(2) 0.0462(7) Uiso 1.000000 R .
C13 C 0.2342(3) -0.0185(3) -0.2391(2) 0.0470(7) Uani 1.000000 . .
H13 H 0.2215(3) -0.0134(3) -0.3097(2) 0.0564(8) Uiso 1.000000 R .
C14 C 0.1909(3) 0.0737(2) -0.1575(2) 0.0453(7) Uani 1.000000 . .
H14 H 0.1483(3) 0.1384(2) -0.1755(2) 0.0544(8) Uiso 1.000000 R .
C15 C 0.2101(2) 0.0697(2) -0.0537(2) 0.0368(6) Uani 1.000000 . .
H15 H 0.1794(2) 0.1308(2) -0.0016(2) 0.0442(7) Uiso 1.000000 R .
C16 C 0.2767(2) -0.0269(2) -0.02282(18) 0.0272(5) Uani 1.000000 . .
C17 C 0.5428(3) -0.4206(2) -0.2456(2) 0.0408(6) Uani 1.000000 . .
H17 H 0.6211(3) -0.4496(2) -0.2609(2) 0.0490(8) Uiso 1.000000 R .
C18 C 0.3301(3) -0.4069(2) -0.2694(2) 0.0342(6) Uani 1.000000 . .
H18 H 0.2297(3) -0.4201(2) -0.3001(2) 0.0411(7) Uiso 1.000000 R .
C19 C 0.1172(2) 0.30084(19) 0.52553(18) 0.0238(5) Uani 1.000000 . .
C20 C -0.0082(2) 0.26424(19) 0.54686(18) 0.0222(5) Uani 1.000000 . .
C21 C -0.0156(2) 0.1588(2) 0.5725(2) 0.0361(6) Uani 1.000000 . .
H21 H 0.0611(2) 0.1149(2) 0.5825(2) 0.0434(7) Uiso 1.000000 R .
C22 C -0.1359(3) 0.1189(2) 0.5831(3) 0.0468(7) Uani 1.000000 . .
H22 H -0.1418(3) 0.0467(2) 0.5980(3) 0.0561(8) Uiso 1.000000 R .
C23 C -0.2484(3) 0.1870(2) 0.5715(2) 0.0380(6) Uani 1.000000 . .
H23 H -0.3309(3) 0.1586(2) 0.5764(2) 0.0456(7) Uiso 1.000000 R .
C24 C -0.2390(2) 0.29628(19) 0.55286(18) 0.0232(5) Uani 1.000000 . .
C25 C -0.1184(2) 0.33426(19) 0.53894(18) 0.0222(4) Uani 1.000000 . .
H25 H -0.1122(2) 0.40664(19) 0.52435(18) 0.0267(5) Uiso 1.000000 R .
C26 C -0.3568(2) 0.3740(2) 0.54707(18) 0.0227(5) Uani 1.000000 . .
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.00313 0.00162 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.21560 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
Co 0.35001 0.97719 12.28410 7.34090 4.00340 2.34880 4.27910 0.27840 13.53590
71.16920 1.01180 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.00304 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
N 0.00612 0.00332 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.52900 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
O 0.01085 0.00610 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.25080 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
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
O2 Co1 O1 60.00(6) . . y
O3 Co1 O1 153.39(6) 2_566 . y
O3 Co1 O2 93.39(6) 2_566 . y
O4 Co1 O1 99.04(6) 1_655 . y
O4 Co1 O2 159.04(6) 1_655 . y
O4 Co1 O3 107.57(6) 1_655 2_566 y
N1 Co1 O1 88.77(7) . . y
N1 Co1 O2 93.23(6) . . y
N1 Co1 O3 92.94(7) . 2_566 y
N1 Co1 O4 85.43(6) . 1_655 y
N6 Co1 O1 89.88(7) 1_566 . y
N6 Co1 O2 88.52(7) 1_566 . y
N6 Co1 O3 89.53(7) 1_566 2_566 y
N6 Co1 O4 92.02(6) 1_566 1_655 y
N6 Co1 N1 176.89(7) 1_566 . y
C19 O1 Co1 88.37(13) . . ?
C19 O2 Co1 91.37(12) . . ?
C26 O3 Co1 151.89(15) . 2_566 ?
C26 O4 Co1 131.45(14) . 1_455 ?
C1 N1 Co1 127.45(15) . . ?
C2 N1 Co1 129.92(16) . . ?
C2 N1 C1 102.05(18) . . ?
C1 N2 N3 109.48(18) . . ?
C3 N2 N3 120.73(17) . . ?
C3 N2 C1 129.73(18) . . ?
C2 N3 N2 102.4(2) . . ?
C10 N4 N5 121.62(17) . . ?
C18 N4 N5 109.51(17) . . ?
C18 N4 C10 128.81(19) . . ?
C17 N5 N4 102.21(19) . . ?
C17 N6 Co1 128.07(15) . 1_544 ?
C18 N6 Co1 128.74(16) . 1_544 ?
C18 N6 C17 102.93(18) . . ?
N2 C1 N1 111.13(19) . . ?
H1 C1 N1 124.43(12) . . ?
H1 C1 N2 124.43(12) . . ?
N3 C2 N1 114.9(2) . . ?
H2 C2 N1 122.54(13) . . ?
H2 C2 N3 122.54(15) . . ?
C4 C3 N2 117.4(2) . . ?
C16 C3 N2 118.72(19) . . ?
C16 C3 C4 123.85(19) . . ?
C5 C4 C3 124.1(2) . . ?
C9 C4 C3 118.0(2) . . ?
C9 C4 C5 117.9(2) . . ?
H5 C5 C4 119.32(14) . . ?
C6 C5 C4 121.4(2) . . ?
C6 C5 H5 119.32(16) . . ?
H6 C6 C5 119.72(16) . . ?
C7 C6 C5 120.6(3) . . ?
C7 C6 H6 119.72(16) . . ?
H7 C7 C6 119.64(16) . . ?
C8 C7 C6 120.7(2) . . ?
C8 C7 H7 119.64(16) . . ?
H8 C8 C7 119.47(16) . . ?
C9 C8 C7 121.1(2) . . ?
C9 C8 H8 119.47(14) . . ?
C8 C9 C4 118.3(2) . . ?
C10 C9 C4 118.0(2) . . ?
C10 C9 C8 123.7(2) . . ?
C9 C10 N4 118.3(2) . . ?
C11 C10 N4 117.9(2) . . ?
C11 C10 C9 123.78(19) . . ?
C12 C11 C10 123.6(2) . . ?
C16 C11 C10 118.1(2) . . ?
C16 C11 C12 118.3(2) . . ?
H12 C12 C11 119.39(13) . . ?
C13 C12 C11 121.2(2) . . ?
C13 C12 H12 119.39(16) . . ?
H13 C13 C12 119.84(16) . . ?
C14 C13 C12 120.3(2) . . ?
C14 C13 H13 119.84(15) . . ?
H14 C14 C13 119.47(15) . . ?
C15 C14 C13 121.1(2) . . ?
C15 C14 H14 119.47(15) . . ?
H15 C15 C14 119.62(15) . . ?
C16 C15 C14 120.8(2) . . ?
C16 C15 H15 119.62(14) . . ?
C11 C16 C3 118.2(2) . . ?
C15 C16 C3 123.6(2) . . ?
C15 C16 C11 118.2(2) . . ?
N6 C17 N5 115.3(2) . . ?
H17 C17 N5 122.37(14) . . ?
H17 C17 N6 122.37(12) . . ?
N6 C18 N4 110.1(2) . . ?
H18 C18 N4 124.95(13) . . ?
H18 C18 N6 124.95(13) . . ?
O2 C19 O1 120.1(2) . . ?
C20 C19 O1 120.5(2) . . ?
C20 C19 O2 119.42(18) . . ?
C21 C20 C19 120.19(18) . . ?
C25 C20 C19 119.97(19) . . ?
C25 C20 C21 119.83(19) . . ?
H21 C21 C20 119.84(12) . . ?
C22 C21 C20 120.3(2) . . ?
C22 C21 H21 119.84(14) . . ?
H22 C22 C21 120.16(14) . . ?
C23 C22 C21 119.7(2) . . ?
C23 C22 H22 120.16(14) . . ?
H23 C23 C22 119.68(14) . . ?
C24 C23 C22 120.6(2) . . ?
C24 C23 H23 119.68(12) . . ?
C25 C24 C23 119.35(19) . . ?
C26 C24 C23 120.69(19) . . ?
C26 C24 C25 119.96(19) . . ?
C24 C25 C20 120.02(19) . . ?
H25 C25 C20 119.99(12) . . ?
H25 C25 C24 119.99(12) . . ?
O4 C26 O3 124.60(19) . . ?
C24 C26 O3 118.48(18) . . ?
C24 C26 O4 116.87(18) . . ?
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
Co1 O1 2.2058(16) . y
Co1 O2 2.1398(14) . y
Co1 O3 2.0220(15) 2_566 y
Co1 O4 2.0384(14) 1_655 y
Co1 N1 2.1431(17) . y
Co1 N6 2.1423(17) 1_566 y
O1 C19 1.254(2) . ?
O2 C19 1.255(3) . ?
O3 C26 1.247(2) . ?
O4 C26 1.260(2) . ?
N1 C1 1.312(3) . ?
N1 C2 1.339(3) . ?
N2 N3 1.340(3) . ?
N2 C1 1.315(3) . ?
N2 C3 1.445(3) . ?
N3 C2 1.313(3) . ?
N4 N5 1.361(3) . ?
N4 C10 1.440(3) . ?
N4 C18 1.332(3) . ?
N5 C17 1.303(3) . ?
N6 C17 1.347(3) . ?
N6 C18 1.313(3) . ?
C1 H1 0.9300 . ?
C2 H2 0.9300 . ?
C3 C4 1.396(3) . ?
C3 C16 1.389(3) . ?
C4 C5 1.420(3) . ?
C4 C9 1.440(3) . ?
C5 H5 0.9300 . ?
C5 C6 1.346(4) . ?
C6 H6 0.9300 . ?
C6 C7 1.405(4) . ?
C7 H7 0.9300 . ?
C7 C8 1.348(4) . ?
C8 H8 0.9300 . ?
C8 C9 1.418(3) . ?
C9 C10 1.392(3) . ?
C10 C11 1.394(3) . ?
C11 C12 1.423(3) . ?
C11 C16 1.435(3) . ?
C12 H12 0.9300 . ?
C12 C13 1.344(3) . ?
C13 H13 0.9300 . ?
C13 C14 1.408(4) . ?
C14 H14 0.9300 . ?
C14 C15 1.348(4) . ?
C15 H15 0.9300 . ?
C15 C16 1.422(3) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C19 C20 1.496(3) . ?
C20 C21 1.387(3) . ?
C20 C25 1.383(3) . ?
C21 H21 0.9300 . ?
C21 C22 1.377(3) . ?
C22 H22 0.9300 . ?
C22 C23 1.388(3) . ?
C23 H23 0.9300 . ?
C23 C24 1.378(3) . ?
C24 C25 1.397(3) . ?
C24 C26 1.500(3) . ?
C25 H25 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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Co1 O1 C19 O2 3.82(13) . . . . ?
Co1 O1 C19 C20 -176.88(9) . . . . ?
Co1 O2 C19 O1 -3.93(13) . . . . ?
Co1 O2 C19 C20 176.76(9) . . . . ?
Co1 O3 C26 O4 -85.7(3) 2_566 . . . ?
Co1 O3 C26 C24 97.0(3) 2_566 . . . ?
Co1 O4 C26 O3 10.58(19) 1_455 . . . ?
Co1 O4 C26 C24 -172.13(17) 1_455 . . . ?
Co1 N1 C1 N2 172.6(2) . . . . ?
Co1 N1 C2 N3 -171.5(3) . . . . ?
Co1 N6 C17 N5 174.6(2) 1_544 . . . ?
Co1 N6 C18 N4 -174.3(2) 1_544 . . . ?
O1 C19 C20 C21 -10.8(2) . . . . ?
O1 C19 C20 C25 170.36(19) . . . . ?
O2 C19 C20 C21 168.5(2) . . . . ?
O2 C19 C20 C25 -10.3(2) . . . . ?
O3 C26 C24 C23 160.3(2) . . . . ?
O3 C26 C24 C25 -19.9(2) . . . . ?
O4 C26 C24 C23 -17.2(2) . . . . ?
O4 C26 C24 C25 162.67(18) . . . . ?
N1 C1 N2 N3 -1.2(3) . . . . ?
N1 C1 N2 C3 -178.22(18) . . . . ?
N1 C2 N3 N2 -0.8(3) . . . . ?
N2 C3 C4 C5 -2.5(3) . . . . ?
N2 C3 C4 C9 177.87(19) . . . . ?
N2 C3 C16 C11 -178.38(19) . . . . ?
N2 C3 C16 C15 3.4(3) . . . . ?
N4 N5 C17 N6 -0.3(2) . . . . ?
N4 C10 C9 C4 -177.1(2) . . . . ?
N4 C10 C9 C8 3.5(3) . . . . ?
N4 C10 C11 C12 -4.8(3) . . . . ?
N4 C10 C11 C16 176.62(19) . . . . ?
N4 C18 N6 C17 0.1(2) . . . . ?
N5 C17 N6 C18 0.1(3) . . . . ?
C3 C4 C5 C6 -177.6(3) . . . . ?
C3 C4 C9 C8 179.1(2) . . . . ?
C3 C4 C9 C10 -0.3(2) . . . . ?
C3 C16 C11 C10 1.3(2) . . . . ?
C3 C16 C11 C12 -177.3(2) . . . . ?
C3 C16 C15 C14 176.3(2) . . . . ?
C4 C5 C6 C7 -1.4(3) . . . . ?
C4 C9 C8 C7 -1.5(3) . . . . ?
C4 C9 C10 C11 4.1(3) . . . . ?
C5 C6 C7 C8 -0.8(4) . . . . ?
C6 C7 C8 C9 2.3(4) . . . . ?
C7 C8 C9 C10 177.8(3) . . . . ?
C8 C9 C10 C11 -175.3(2) . . . . ?
C9 C10 C11 C12 174.0(2) . . . . ?
C9 C10 C11 C16 -4.6(3) . . . . ?
C10 C11 C12 C13 -177.7(2) . . . . ?
C10 C11 C16 C15 179.6(2) . . . . ?
C11 C12 C13 C14 -1.9(3) . . . . ?
C11 C16 C15 C14 -1.9(3) . . . . ?
C12 C13 C14 C15 1.0(3) . . . . ?
C13 C14 C15 C16 0.9(3) . . . . ?
C19 C20 C21 C22 -175.0(2) . . . . ?
C19 C20 C25 C24 176.76(18) . . . . ?
C20 C21 C22 C23 -1.9(3) . . . . ?
C20 C25 C24 C23 -1.6(2) . . . . ?
C20 C25 C24 C26 178.58(18) . . . . ?
C21 C22 C23 C24 -1.9(3) . . . . ?
C22 C23 C24 C25 3.6(3) . . . . ?
C22 C23 C24 C26 -176.6(2) . . . . ?
loop_
_restr_U_iso_atom_site_label
_restr_U_iso_weight_param
N3 0.0050
C2 0.0050
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 0.000 0.500 0.000 278.1 59.7 '6 H2O'
loop_
_restr_rigu_atom_site_label_1
_restr_rigu_atom_site_label_2
_restr_rigu_target_weight_param
_restr_rigu_u13_diff
_restr_rigu_u23_diff
_restr_rigu_u33_diff
N1 N2 0.001000 -0.001804 0.001478 0.000637
N1 N2 0.001000 -0.001804 0.001478 0.000637
N1 N3 0.001000 -0.003642 -0.000336 -0.004394
N1 N3 0.001000 -0.003642 -0.000336 -0.004394
N1 C1 0.001000 -0.000292 0.000600 -0.000263
N1 C1 0.001000 -0.000292 0.000600 -0.000263
N1 C2 0.001000 -0.002313 -0.000410 -0.001862
N1 C2 0.001000 -0.002313 -0.000410 -0.001862
N2 N3 0.001000 0.000382 -0.000696 -0.001167
N2 N3 0.001000 0.000382 -0.000696 -0.001167
N2 C1 0.001000 -0.000338 0.000554 -0.000666
N2 C1 0.001000 -0.000338 0.000554 -0.000666
N2 C2 0.001000 0.000691 -0.004146 -0.003252
N2 C2 0.001000 0.000691 -0.004146 -0.003252
N3 C1 0.001000 -0.002012 0.000148 0.003029
N3 C1 0.001000 -0.002012 0.000148 0.003029
N3 C2 0.001000 -0.000699 -0.000402 0.000214
N3 C2 0.001000 -0.000699 -0.000402 0.000214
C1 C2 0.001000 0.000524 -0.001186 -0.001867
C1 C2 0.001000 0.000524 -0.001186 -0.001867
