#------------------------------------------------------------------------------
#$Date: 2024-10-06 10:33:00 +0300 (Sun, 06 Oct 2024) $
#$Revision: 295224 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/91/7249186.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_7249186
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, C3 H7 N O'
_chemical_formula_sum            'C29 H23 Co N7 O5'
_chemical_formula_weight         608.47
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2024-06-26
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2024-06-27 deposited with the CCDC.	2024-08-01 downloaded from the CCDC.
;
_cell_angle_alpha                113.5490(10)
_cell_angle_beta                 110.3460(10)
_cell_angle_gamma                90.9320(10)
_cell_formula_units_Z            2
_cell_length_a                   10.1872(8)
_cell_length_b                   11.7035(9)
_cell_length_c                   13.0008(10)
_cell_measurement_reflns_used    5009
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      28.30
_cell_measurement_theta_min      2.68
_cell_volume                     1310.40(18)
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0172
_diffrn_reflns_av_unetI/netI     0.0286
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            8584
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.498
_diffrn_reflns_theta_min         1.853
_exptl_absorpt_coefficient_mu    0.711
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6144
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.1201 before and 0.0272 after correction.
The Ratio of minimum to maximum transmission is 0.8239.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            Brown
_exptl_crystal_density_diffrn    1.542
_exptl_crystal_description       Block
_exptl_crystal_F_000             626
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.350
_refine_diff_density_min         -0.437
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     410
_refine_ls_number_reflns         5409
_refine_ls_number_restraints     25
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0390
_refine_ls_R_factor_gt           0.0342
_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)+(0.0504P)²+0.5615P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0903
_refine_ls_wR_factor_ref         0.0933
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4847
_reflns_number_total             5409
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4ce00360h2.cif
_cod_data_source_block           n160525b
_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_database_code               7249186
_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   0.889
_shelx_estimated_absorpt_t_min   0.859
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 N7-C32
 1.35 with sigma of 0.02
 O5-C32
 1.25 with sigma of 0.02
 C30-C31
 2.45 with sigma of 0.04
 C31-C32
 2.45 with sigma of 0.04
 C32-C30
 2.45 with sigma of 0.04
 O5-N7
 2.3 with sigma of 0.04
3. Rigid bond restraints
 Co1, O4
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
4. Uiso/Uaniso restraints and constraints
Uanis(C31) \\sim Ueq: with sigma of 0.002 and sigma for terminal atoms of 0.004
Uanis(C32) \\sim Ueq, Uanis(C30) \\sim Ueq: with sigma of 0.002 and sigma for
terminal atoms of 0.004
5. Others
 Fixed Sof: C27(0.9) H27A(0.9) H27B(0.9) H27C(0.9) C28(0.9) H28A(0.9)
 H28B(0.9) H28C(0.9) C29(0.9) H29(0.9) C31(0.1) H31A(0.1) H31B(0.1) H31C(0.1)
 C30(0.1) H30A(0.1) H30B(0.1) H30C(0.1) C32(0.1) H32(0.1)
6.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), C23(H23), C24(H24), C25(H25), C29(H29),
  C32(H32)
6.b Idealised Me refined as rotating group:
 C27(H27A,H27B,H27C), C28(H28A,H28B,H28C), C31(H31A,H31B,H31C), C30(H30A,H30B,
 H30C)
;
_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
Co1 Co 0.82913(2) 0.62088(2) 0.50626(2) 0.01976(9) Uani 1 1 d . U . . .
O1 O 0.99128(13) 0.67243(12) 0.46503(12) 0.0266(3) Uani 1 1 d . . . . .
O2 O 1.09920(14) 0.50487(12) 0.42624(13) 0.0290(3) Uani 1 1 d . . . . .
O3 O 1.62541(14) 0.61815(13) 0.52637(13) 0.0309(3) Uani 1 1 d . . . . .
O4 O 0.68371(14) 0.74292(13) 0.45500(13) 0.0307(3) Uani 1 1 d . U . . .
O5 O 0.0704(4) 0.4329(4) -0.1341(3) 0.1263(12) Uani 1 1 d D . . . .
N1 N 0.72457(17) 0.47080(15) 0.32656(14) 0.0292(3) Uani 1 1 d . . . . .
N2 N 0.58058(18) 0.31009(15) 0.16376(15) 0.0297(4) Uani 1 1 d . . . . .
N3 N 0.69560(19) 0.33052(18) 0.13810(17) 0.0414(5) Uani 1 1 d . . . . .
N4 N -0.06646(17) -0.22239(14) -0.31898(14) 0.0272(3) Uani 1 1 d . . . . .
N5 N 0.09408(17) -0.06435(15) -0.16725(14) 0.0275(3) Uani 1 1 d . . . . .
N6 N -0.0309(2) -0.0397(2) -0.15568(19) 0.0546(6) Uani 1 1 d . . . . .
N7 N 0.1511(3) 0.4096(3) 0.0420(3) 0.0775(8) Uani 1 1 d D . . . .
C1 C 0.6000(2) 0.39572(18) 0.27607(17) 0.0300(4) Uani 1 1 d . . . . .
H1 H 0.535155 0.401301 0.312844 0.036 Uiso 1 1 calc R U . . .
C2 C 0.7780(2) 0.4273(2) 0.2384(2) 0.0386(5) Uani 1 1 d . . . . .
H2 H 0.866255 0.463474 0.248514 0.046 Uiso 1 1 calc R U . . .
C3 C 0.4612(2) 0.21036(17) 0.07632(17) 0.0277(4) Uani 1 1 d . . . . .
C4 C 0.4266(2) 0.11589(17) 0.10787(16) 0.0265(4) Uani 1 1 d . . . . .
C5 C 0.5103(2) 0.1059(2) 0.21702(18) 0.0341(4) Uani 1 1 d . . . . .
H5 H 0.591521 0.166472 0.272767 0.041 Uiso 1 1 calc R U . . .
C6 C 0.4738(3) 0.0104(2) 0.2406(2) 0.0405(5) Uani 1 1 d . . . . .
H6 H 0.531087 0.005112 0.311430 0.049 Uiso 1 1 calc R U . . .
C7 C 0.3500(3) -0.0813(2) 0.1592(2) 0.0395(5) Uani 1 1 d . . . . .
H7 H 0.326037 -0.146219 0.177031 0.047 Uiso 1 1 calc R U . . .
C8 C 0.2652(2) -0.07568(18) 0.05494(18) 0.0317(4) Uani 1 1 d . . . . .
H8 H 0.182461 -0.135648 0.003114 0.038 Uiso 1 1 calc R U . . .
C9 C 0.3015(2) 0.02072(17) 0.02416(16) 0.0252(4) Uani 1 1 d . . . . .
C10 C 0.2235(2) 0.02588(17) -0.08555(17) 0.0264(4) Uani 1 1 d . . . . .
C11 C 0.2637(2) 0.11469(18) -0.12053(17) 0.0287(4) Uani 1 1 d . . . . .
C12 C 0.1877(2) 0.1136(2) -0.23659(19) 0.0382(5) Uani 1 1 d . . . . .
H12 H 0.106262 0.052900 -0.291328 0.046 Uiso 1 1 calc R U . . .
C13 C 0.2327(3) 0.1996(2) -0.2675(2) 0.0464(6) Uani 1 1 d . . . . .
H13 H 0.184212 0.195839 -0.344368 0.056 Uiso 1 1 calc R U . . .
C14 C 0.3528(3) 0.2952(2) -0.1840(2) 0.0458(6) Uani 1 1 d . . . . .
H14 H 0.381876 0.354370 -0.206306 0.055 Uiso 1 1 calc R U . . .
C15 C 0.4265(2) 0.3024(2) -0.0722(2) 0.0391(5) Uani 1 1 d . . . . .
H15 H 0.504053 0.367453 -0.017969 0.047 Uiso 1 1 calc R U . . .
C16 C 0.3869(2) 0.21142(18) -0.03639(17) 0.0290(4) Uani 1 1 d . . . . .
C17 C 0.0695(2) -0.17196(18) -0.26522(18) 0.0318(4) Uani 1 1 d . . . . .
H17 H 0.139254 -0.207070 -0.292287 0.038 Uiso 1 1 calc R U . . .
C18 C -0.1229(2) -0.1380(2) -0.2485(2) 0.0465(6) Uani 1 1 d . . . . .
H18 H -0.219686 -0.148378 -0.264249 0.056 Uiso 1 1 calc R U . . .
C19 C 1.09129(18) 0.61801(16) 0.44523(16) 0.0212(3) Uani 1 1 d . . . . .
C20 C 1.20805(19) 0.69454(17) 0.44082(16) 0.0227(4) Uani 1 1 d . . . . .
C21 C 1.34080(18) 0.65889(16) 0.45779(16) 0.0206(3) Uani 1 1 d . . . . .
H21 H 1.357295 0.587253 0.471406 0.025 Uiso 1 1 calc R U . . .
C22 C 1.44883(18) 0.72961(16) 0.45452(16) 0.0214(3) Uani 1 1 d . . . . .
C23 C 1.4220(2) 0.83362(19) 0.42869(19) 0.0314(4) Uani 1 1 d . . . . .
H23 H 1.492567 0.878497 0.422180 0.038 Uiso 1 1 calc R U . . .
C24 C 1.2904(2) 0.8702(2) 0.4127(2) 0.0392(5) Uani 1 1 d . . . . .
H24 H 1.273218 0.940444 0.396739 0.047 Uiso 1 1 calc R U . . .
C25 C 1.1841(2) 0.8021(2) 0.4205(2) 0.0333(4) Uani 1 1 d . . . . .
H25 H 1.096859 0.828330 0.412192 0.040 Uiso 1 1 calc R U . . .
C26 C 1.59432(18) 0.69514(16) 0.47992(16) 0.0222(4) Uani 1 1 d . . . . .
C27 C 0.1381(6) 0.3458(6) 0.1140(5) 0.1141(18) Uani 0.9 1 d . . P A 1
H27A H 0.230726 0.335767 0.159171 0.171 Uiso 0.9 1 calc R U P A 1
H27B H 0.078694 0.263938 0.061242 0.171 Uiso 0.9 1 calc R U P A 1
H27C H 0.096393 0.395213 0.169347 0.171 Uiso 0.9 1 calc R U P A 1
C28 C 0.2602(5) 0.5273(5) 0.1092(5) 0.1063(16) Uani 0.9 1 d . . P A 1
H28A H 0.235803 0.588329 0.172180 0.160 Uiso 0.9 1 calc R U P A 1
H28B H 0.263563 0.561363 0.054004 0.160 Uiso 0.9 1 calc R U P A 1
H28C H 0.351550 0.508145 0.144903 0.160 Uiso 0.9 1 calc R U P A 1
C29 C 0.0697(5) 0.3743(5) -0.0716(5) 0.0899(13) Uani 0.9 1 d . . P A 1
H29 H 0.004996 0.298734 -0.110270 0.108 Uiso 0.9 1 calc R U P A 1
C31 C 0.013(3) 0.301(3) -0.030(3) 0.071(8) Uani 0.1 1 d D U P A 2
H31A H 0.028889 0.229281 -0.090748 0.106 Uiso 0.1 1 calc R U P A 2
H31B H -0.067188 0.332336 -0.067318 0.106 Uiso 0.1 1 calc R U P A 2
H31C H -0.005457 0.275397 0.026519 0.106 Uiso 0.1 1 calc R U P A 2
C30 C 0.235(5) 0.439(5) 0.157(3) 0.125(17) Uani 0.1 1 d D U P A 2
H30A H 0.179309 0.463485 0.206580 0.188 Uiso 0.1 1 calc R U P A 2
H30B H 0.309321 0.508914 0.185513 0.188 Uiso 0.1 1 calc R U P A 2
H30C H 0.275236 0.367559 0.162268 0.188 Uiso 0.1 1 calc R U P A 2
C32 C 0.160(4) 0.478(3) -0.021(2) 0.105(13) Uani 0.1 1 d D U P A 2
H32 H 0.226242 0.552359 0.014935 0.126 Uiso 0.1 1 calc R U P A 2
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'
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
_geom_angle_publ_flag
O1 Co1 O3 158.61(5) . 1_455 ?
O1 Co1 O4 98.65(5) . . ?
O1 Co1 N1 92.33(6) . . ?
O1 Co1 N4 85.77(6) . 1_666 ?
O2 Co1 O1 104.13(5) 2_766 . ?
O2 Co1 O3 97.24(5) 2_766 1_455 ?
O2 Co1 O4 157.14(5) 2_766 . ?
O2 Co1 N1 91.15(6) 2_766 . ?
O2 Co1 N4 91.77(6) 2_766 1_666 ?
O3 Co1 O4 59.95(5) 1_455 . ?
N1 Co1 O3 88.03(6) . 1_455 ?
N1 Co1 O4 89.71(6) . . ?
N4 Co1 O3 92.82(6) 1_666 1_455 ?
N4 Co1 O4 88.07(6) 1_666 . ?
N4 Co1 N1 176.83(6) 1_666 . ?
C19 O1 Co1 131.34(12) . . ?
C19 O2 Co1 148.51(13) . 2_766 ?
C26 O3 Co1 89.83(10) . 1_655 ?
C26 O4 Co1 89.26(11) 1_455 . ?
C1 N1 Co1 130.10(14) . . ?
C1 N1 C2 103.31(16) . . ?
C2 N1 Co1 126.53(14) . . ?
N3 N2 C3 121.38(16) . . ?
C1 N2 N3 109.56(16) . . ?
C1 N2 C3 129.06(17) . . ?
C2 N3 N2 102.50(17) . . ?
C17 N4 Co1 126.96(13) . 1_444 ?
C17 N4 C18 102.53(16) . . ?
C18 N4 Co1 129.47(14) . 1_444 ?
N6 N5 C10 120.29(15) . . ?
C17 N5 N6 109.16(16) . . ?
C17 N5 C10 130.34(16) . . ?
C18 N6 N5 102.42(17) . . ?
C27 N7 C28 115.3(4) . . ?
C29 N7 C27 124.3(4) . . ?
C29 N7 C28 120.3(4) . . ?
C30 N7 C31 121(2) . . ?
C30 N7 C32 125(2) . . ?
C32 N7 C31 112.9(15) . . ?
N1 C1 N2 109.89(18) . . ?
N1 C1 H1 125.1 . . ?
N2 C1 H1 125.1 . . ?
N1 C2 H2 122.6 . . ?
N3 C2 N1 114.74(19) . . ?
N3 C2 H2 122.6 . . ?
C4 C3 N2 118.05(17) . . ?
C16 C3 N2 118.51(17) . . ?
C16 C3 C4 123.43(17) . . ?
C3 C4 C5 124.03(18) . . ?
C3 C4 C9 118.27(17) . . ?
C5 C4 C9 117.68(18) . . ?
C4 C5 H5 119.4 . . ?
C6 C5 C4 121.3(2) . . ?
C6 C5 H5 119.4 . . ?
C5 C6 H6 119.6 . . ?
C5 C6 C7 120.7(2) . . ?
C7 C6 H6 119.6 . . ?
C6 C7 H7 119.7 . . ?
C8 C7 C6 120.6(2) . . ?
C8 C7 H7 119.7 . . ?
C7 C8 H8 119.6 . . ?
C7 C8 C9 120.76(19) . . ?
C9 C8 H8 119.6 . . ?
C8 C9 C4 118.87(17) . . ?
C10 C9 C4 118.00(17) . . ?
C10 C9 C8 123.11(18) . . ?
C9 C10 N5 118.67(17) . . ?
C11 C10 N5 117.73(17) . . ?
C11 C10 C9 123.60(17) . . ?
C10 C11 C12 122.89(18) . . ?
C10 C11 C16 118.57(17) . . ?
C12 C11 C16 118.54(18) . . ?
C11 C12 H12 119.6 . . ?
C13 C12 C11 120.8(2) . . ?
C13 C12 H12 119.6 . . ?
C12 C13 H13 119.8 . . ?
C12 C13 C14 120.4(2) . . ?
C14 C13 H13 119.8 . . ?
C13 C14 H14 119.4 . . ?
C15 C14 C13 121.2(2) . . ?
C15 C14 H14 119.4 . . ?
C14 C15 H15 119.6 . . ?
C14 C15 C16 120.7(2) . . ?
C16 C15 H15 119.6 . . ?
C3 C16 C11 117.87(17) . . ?
C3 C16 C15 123.84(18) . . ?
C15 C16 C11 118.29(18) . . ?
N4 C17 N5 110.95(17) . . ?
N4 C17 H17 124.5 . . ?
N5 C17 H17 124.5 . . ?
N4 C18 H18 122.5 . . ?
N6 C18 N4 114.93(19) . . ?
N6 C18 H18 122.5 . . ?
O1 C19 C20 116.89(15) . . ?
O2 C19 O1 125.07(16) . . ?
O2 C19 C20 118.03(15) . . ?
C21 C20 C19 120.27(16) . . ?
C21 C20 C25 119.47(16) . . ?
C25 C20 C19 120.26(16) . . ?
C20 C21 H21 119.8 . . ?
C22 C21 C20 120.41(16) . . ?
C22 C21 H21 119.8 . . ?
C21 C22 C23 119.71(16) . . ?
C21 C22 C26 120.24(16) . . ?
C23 C22 C26 120.05(16) . . ?
C22 C23 H23 120.0 . . ?
C24 C23 C22 120.08(17) . . ?
C24 C23 H23 120.0 . . ?
C23 C24 H24 120.0 . . ?
C23 C24 C25 120.06(18) . . ?
C25 C24 H24 120.0 . . ?
C20 C25 H25 119.9 . . ?
C24 C25 C20 120.15(18) . . ?
C24 C25 H25 119.9 . . ?
O3 C26 Co1 60.11(9) . 1_655 ?
O3 C26 C22 119.25(15) . . ?
O4 C26 Co1 60.77(9) 1_655 1_655 ?
O4 C26 O3 120.66(16) 1_655 . ?
O4 C26 C22 120.09(16) 1_655 . ?
C22 C26 Co1 175.24(13) . 1_655 ?
N7 C27 H27A 109.5 . . ?
N7 C27 H27B 109.5 . . ?
N7 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N7 C28 H28A 109.5 . . ?
N7 C28 H28B 109.5 . . ?
N7 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
O5 C29 N7 126.0(5) . . ?
O5 C29 H29 117.0 . . ?
N7 C29 H29 117.0 . . ?
N7 C31 H31A 109.5 . . ?
N7 C31 H31B 109.5 . . ?
N7 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
N7 C30 H30A 109.5 . . ?
N7 C30 H30B 109.5 . . ?
N7 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
O5 C32 N7 116.2(17) . . ?
O5 C32 H32 121.9 . . ?
N7 C32 H32 121.9 . . ?
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 2.0546(12) . ?
Co1 O2 2.0224(13) 2_766 ?
Co1 O3 2.1813(13) 1_455 ?
Co1 O4 2.1959(13) . ?
Co1 N1 2.1466(16) . ?
Co1 N4 2.1410(15) 1_666 ?
O1 C19 1.258(2) . ?
O2 C19 1.256(2) . ?
O3 C26 1.260(2) . ?
O4 C26 1.257(2) 1_455 ?
O5 C29 1.256(5) . ?
O5 C32 1.306(19) . ?
N1 C1 1.318(2) . ?
N1 C2 1.359(3) . ?
N2 N3 1.367(2) . ?
N2 C1 1.341(2) . ?
N2 C3 1.437(2) . ?
N3 C2 1.310(3) . ?
N4 C17 1.314(2) . ?
N4 C18 1.344(3) . ?
N5 N6 1.356(2) . ?
N5 C10 1.437(2) . ?
N5 C17 1.326(2) . ?
N6 C18 1.314(3) . ?
N7 C27 1.446(5) . ?
N7 C28 1.486(5) . ?
N7 C29 1.300(5) . ?
N7 C31 1.60(3) . ?
N7 C30 1.33(3) . ?
N7 C32 1.378(18) . ?
C1 H1 0.9300 . ?
C2 H2 0.9300 . ?
C3 C4 1.402(3) . ?
C3 C16 1.401(3) . ?
C4 C5 1.431(3) . ?
C4 C9 1.439(3) . ?
C5 H5 0.9300 . ?
C5 C6 1.350(3) . ?
C6 H6 0.9300 . ?
C6 C7 1.408(3) . ?
C7 H7 0.9300 . ?
C7 C8 1.359(3) . ?
C8 H8 0.9300 . ?
C8 C9 1.421(3) . ?
C9 C10 1.397(3) . ?
C10 C11 1.396(3) . ?
C11 C12 1.431(3) . ?
C11 C16 1.436(3) . ?
C12 H12 0.9300 . ?
C12 C13 1.350(3) . ?
C13 H13 0.9300 . ?
C13 C14 1.410(3) . ?
C14 H14 0.9300 . ?
C14 C15 1.351(3) . ?
C15 H15 0.9300 . ?
C15 C16 1.423(3) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C19 C20 1.508(2) . ?
C20 C21 1.391(2) . ?
C20 C25 1.395(3) . ?
C21 H21 0.9300 . ?
C21 C22 1.389(2) . ?
C22 C23 1.394(3) . ?
C22 C26 1.501(2) . ?
C23 H23 0.9300 . ?
C23 C24 1.386(3) . ?
C24 H24 0.9300 . ?
C24 C25 1.390(3) . ?
C25 H25 0.9300 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 H29 0.9300 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C32 H32 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 13.0(3) . . . . ?
Co1 O1 C19 C20 -168.73(11) . . . . ?
Co1 O2 C19 O1 -93.5(3) 2_766 . . . ?
Co1 O2 C19 C20 88.2(3) 2_766 . . . ?
Co1 O3 C26 O4 -5.47(17) 1_655 . . 1_655 ?
Co1 O3 C26 C22 174.58(14) 1_655 . . . ?
Co1 N1 C1 N2 -176.36(13) . . . . ?
Co1 N1 C2 N3 176.90(15) . . . . ?
Co1 N4 C17 N5 169.92(13) 1_444 . . . ?
Co1 N4 C18 N6 -168.75(18) 1_444 . . . ?
O1 C19 C20 C21 159.73(16) . . . . ?
O1 C19 C20 C25 -19.8(3) . . . . ?
O2 C19 C20 C21 -21.9(3) . . . . ?
O2 C19 C20 C25 158.55(18) . . . . ?
N2 N3 C2 N1 -0.1(3) . . . . ?
N2 C3 C4 C5 -6.0(3) . . . . ?
N2 C3 C4 C9 175.82(16) . . . . ?
N2 C3 C16 C11 -177.05(17) . . . . ?
N2 C3 C16 C15 3.1(3) . . . . ?
N3 N2 C1 N1 -1.0(2) . . . . ?
N3 N2 C3 C4 119.8(2) . . . . ?
N3 N2 C3 C16 -59.3(3) . . . . ?
N5 N6 C18 N4 -0.8(3) . . . . ?
N5 C10 C11 C12 -4.5(3) . . . . ?
N5 C10 C11 C16 175.47(16) . . . . ?
N6 N5 C10 C9 87.3(2) . . . . ?
N6 N5 C10 C11 -92.4(2) . . . . ?
N6 N5 C17 N4 -1.3(3) . . . . ?
C1 N1 C2 N3 -0.5(3) . . . . ?
C1 N2 N3 C2 0.7(2) . . . . ?
C1 N2 C3 C4 -61.3(3) . . . . ?
C1 N2 C3 C16 119.6(2) . . . . ?
C2 N1 C1 N2 0.9(2) . . . . ?
C3 N2 N3 C2 179.79(19) . . . . ?
C3 N2 C1 N1 179.93(18) . . . . ?
C3 C4 C5 C6 -177.9(2) . . . . ?
C3 C4 C9 C8 179.95(17) . . . . ?
C3 C4 C9 C10 1.6(3) . . . . ?
C4 C3 C16 C11 3.9(3) . . . . ?
C4 C3 C16 C15 -175.9(2) . . . . ?
C4 C5 C6 C7 -1.3(3) . . . . ?
C4 C9 C10 N5 -176.70(16) . . . . ?
C4 C9 C10 C11 3.0(3) . . . . ?
C5 C4 C9 C8 1.7(3) . . . . ?
C5 C4 C9 C10 -176.62(17) . . . . ?
C5 C6 C7 C8 0.3(3) . . . . ?
C6 C7 C8 C9 1.7(3) . . . . ?
C7 C8 C9 C4 -2.7(3) . . . . ?
C7 C8 C9 C10 175.56(19) . . . . ?
C8 C9 C10 N5 5.1(3) . . . . ?
C8 C9 C10 C11 -175.25(18) . . . . ?
C9 C4 C5 C6 0.2(3) . . . . ?
C9 C10 C11 C12 175.80(19) . . . . ?
C9 C10 C11 C16 -4.2(3) . . . . ?
C10 N5 N6 C18 176.4(2) . . . . ?
C10 N5 C17 N4 -175.88(19) . . . . ?
C10 C11 C12 C13 -178.4(2) . . . . ?
C10 C11 C16 C3 0.7(3) . . . . ?
C10 C11 C16 C15 -179.41(19) . . . . ?
C11 C12 C13 C14 -2.3(4) . . . . ?
C12 C11 C16 C3 -179.26(19) . . . . ?
C12 C11 C16 C15 0.6(3) . . . . ?
C12 C13 C14 C15 0.8(4) . . . . ?
C13 C14 C15 C16 1.5(4) . . . . ?
C14 C15 C16 C3 177.7(2) . . . . ?
C14 C15 C16 C11 -2.1(3) . . . . ?
C16 C3 C4 C5 173.01(19) . . . . ?
C16 C3 C4 C9 -5.1(3) . . . . ?
C16 C11 C12 C13 1.6(3) . . . . ?
C17 N4 C18 N6 0.0(3) . . . . ?
C17 N5 N6 C18 1.2(3) . . . . ?
C17 N5 C10 C9 -98.6(3) . . . . ?
C17 N5 C10 C11 81.7(3) . . . . ?
C18 N4 C17 N5 0.7(2) . . . . ?
C19 C20 C21 C22 -179.60(16) . . . . ?
C19 C20 C25 C24 -178.0(2) . . . . ?
C20 C21 C22 C23 -2.9(3) . . . . ?
C20 C21 C22 C26 176.51(16) . . . . ?
C21 C20 C25 C24 2.4(3) . . . . ?
C21 C22 C23 C24 3.4(3) . . . . ?
C21 C22 C26 O3 -13.4(3) . . . . ?
C21 C22 C26 O4 166.63(16) . . . 1_655 ?
C22 C23 C24 C25 -1.0(4) . . . . ?
C23 C22 C26 O3 165.97(17) . . . . ?
C23 C22 C26 O4 -14.0(3) . . . 1_655 ?
C23 C24 C25 C20 -1.9(4) . . . . ?
C25 C20 C21 C22 0.0(3) . . . . ?
C26 C22 C23 C24 -175.99(19) . . . . ?
C27 N7 C29 O5 174.0(4) . . . . ?
C28 N7 C29 O5 -1.8(6) . . . . ?
C31 N7 C32 O5 -10(4) . . . . ?
C30 N7 C32 O5 179(4) . . . . ?
