#------------------------------------------------------------------------------
#$Date: 2024-10-06 11:04:53 +0300 (Sun, 06 Oct 2024) $
#$Revision: 295260 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/68/7716880.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_7716880
loop_
_publ_author_name
'Perontsis, Spyros'
'Hatzidimitriou, Antonios G.'
'Psomas, George'
_publ_section_title
;
 Coordination compounds of cobalt(II) with carboxylate non-steroidal
 anti-inflammatory drugs: structure and biological profile.
;
_journal_issue                   36
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              15215
_journal_page_last               15235
_journal_paper_doi               10.1039/d4dt01846j
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C34 H30 Cl2 Co1 N6 O4'
_chemical_formula_sum            'C34 H30 Cl2 Co N6 O4'
_chemical_formula_weight         716.49
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     other
_audit_update_record
;
2024-03-01 deposited with the CCDC.	2024-08-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.540(9)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.990(5)
_cell_length_b                   7.8905(19)
_cell_length_c                   24.355(6)
_cell_measurement_reflns_used    328
_cell_measurement_temperature    295
_cell_measurement_theta_max      20
_cell_measurement_theta_min      10
_cell_volume                     3418.9(15)
_computing_cell_refinement       'Apex2 (Bruker AXS, 2006)'
_computing_data_collection       'Apex2 (Bruker AXS, 2006)'
_computing_data_reduction        'Apex2 (Bruker AXS, 2006)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_diffrn_ambient_temperature      295
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Bruker Kappa Apex2'
_diffrn_measurement_method       'φ & ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.020
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            32375
_diffrn_reflns_theta_full        25.193
_diffrn_reflns_theta_max         25.972
_diffrn_reflns_theta_min         1.318
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.705
_exptl_absorpt_correction_T_max  0.96
_exptl_absorpt_correction_T_min  0.91
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
; 
 Analytical Absorption (De Meulenaer & Tompa, 1965) 
;
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.392
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1476
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.060
_refine_diff_density_max         0.40
_refine_diff_density_min         -0.67
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0000
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     424
_refine_ls_number_reflns         4605
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0557
_refine_ls_R_factor_gt           0.0368
_refine_ls_shift/su_max          0.0003551
_refine_ls_shift/su_mean         0.0000344
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)] 
 where Ai are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)²]² 
 Ai are: 
 1.07 1.27 0.410 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0637
_refine_ls_wR_factor_gt          0.0624
_refine_ls_wR_factor_ref         0.0624
_reflns_limit_h_max              21
_reflns_limit_h_min              -22
_reflns_limit_k_max              9
_reflns_limit_k_min              0
_reflns_limit_l_max              29
_reflns_limit_l_min              0
_reflns_number_gt                4605
_reflns_number_total             6531
_reflns_threshold_expression     I>2.0σ(I)
_oxford_diffrn_Wilson_B_factor   2.75
_oxford_diffrn_Wilson_scale      401.47
_oxford_refine_ls_r_factor_ref   0.0368
_oxford_refine_ls_scale          0.069986(8)
_oxford_reflns_number_all        6508
_oxford_reflns_threshold_expression_ref I>2.0\s(I)
_cod_data_source_file            d4dt01846j2.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_atom_sites_solution_primary' value 'Other' was changed to
'other' 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 7716880--7716887.cif.
;
_cod_original_cell_volume        3418.8(15)
_cod_original_sg_symbol_H-M      'P 1 21/n 1 '
_cod_original_formula_sum        'C34 H30 Cl2 Co1 N6 O4'
_cod_database_code               7716880
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
-x+1/2,y+1/2,-z+1/2
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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
Co1 Co 0.43051(2) 0.29924(5) 0.707718(16) 0.0280 1.0000 Uani . . . . . .
O1 O 0.43758(10) 0.4592(2) 0.64604(8) 0.0351 1.0000 Uani . . . . . .
O2 O 0.32291(11) 0.3839(2) 0.60594(9) 0.0413 1.0000 Uani . . . . . .
O3 O 0.51658(10) 0.3676(2) 0.76568(8) 0.0338 1.0000 Uani . . . . . .
O4 O 0.42854(10) 0.5705(2) 0.76507(9) 0.0393 1.0000 Uani . . . . . .
N1 N 0.47254(12) 0.0742(3) 0.68379(10) 0.0351 1.0000 Uani . . . . . .
N2 N 0.49134(13) -0.1915(3) 0.67127(10) 0.0421 1.0000 Uani . . . . . .
N3 N 0.33654(12) 0.2343(3) 0.73934(10) 0.0330 1.0000 Uani . . . . . .
N4 N 0.22070(13) 0.1507(3) 0.74715(11) 0.0369 1.0000 Uani . . . . . .
N5 N 0.25656(14) 0.6657(3) 0.54913(11) 0.0481 1.0000 Uani . . . . . .
N6 N 0.64285(13) 0.3950(3) 0.83507(12) 0.0455 1.0000 Uani . . . . . .
C1 C 0.38024(16) 0.4712(4) 0.60602(13) 0.0374 1.0000 Uani . . . . . .
C2 C 0.39087(17) 0.6010(4) 0.56252(13) 0.0410 1.0000 Uani . . . . . .
C3 C 0.46067(17) 0.6309(4) 0.54647(14) 0.0426 1.0000 Uani . . . . . .
C4 C 0.47374(18) 0.7493(4) 0.50755(14) 0.0451 1.0000 Uani . . . . . .
C5 C 0.41348(18) 0.8448(4) 0.48370(14) 0.0479 1.0000 Uani . . . . . .
C6 C 0.34298(17) 0.8169(4) 0.49647(13) 0.0465 1.0000 Uani . . . . . .
C7 C 0.33010(16) 0.7000(4) 0.53698(13) 0.0451 1.0000 Uani . . . . . .
C8 C 0.20101(18) 0.7907(5) 0.55676(14) 0.0509 1.0000 Uani . . . . . .
C9 C 0.12857(19) 0.7425(4) 0.55504(16) 0.0548 1.0000 Uani . . . . . .
C10 C 0.07202(19) 0.8580(5) 0.56440(17) 0.0594 1.0000 Uani . . . . . .
C11 C 0.0946(2) 1.0303(5) 0.57208(16) 0.0598 1.0000 Uani . . . . . .
C12 C 0.16839(19) 1.0804(5) 0.57327(15) 0.0582 1.0000 Uani . . . . . .
C13 C 0.22264(19) 0.9616(4) 0.56547(15) 0.0547 1.0000 Uani . . . . . .
C14 C 0.10636(19) 0.5516(4) 0.54689(16) 0.0586 1.0000 Uani . . . . . .
C15 C 0.49366(15) 0.5122(3) 0.78322(13) 0.0359 1.0000 Uani . . . . . .
C16 C 0.55113(15) 0.6174(4) 0.82066(14) 0.0396 1.0000 Uani . . . . . .
C17 C 0.52551(16) 0.7853(4) 0.83128(14) 0.0444 1.0000 Uani . . . . . .
C18 C 0.57462(17) 0.8886(4) 0.86575(14) 0.0486 1.0000 Uani . . . . . .
C19 C 0.64581(18) 0.8361(4) 0.88688(15) 0.0491 1.0000 Uani . . . . . .
C20 C 0.66938(17) 0.6738(4) 0.87586(14) 0.0460 1.0000 Uani . . . . . .
C21 C 0.61972(16) 0.5600(4) 0.84497(14) 0.0429 1.0000 Uani . . . . . .
C22 C 0.70438(16) 0.3083(4) 0.86479(15) 0.0475 1.0000 Uani . . . . . .
C23 C 0.74530(16) 0.1889(4) 0.83919(14) 0.0496 1.0000 Uani . . . . . .
C24 C 0.80225(18) 0.1018(4) 0.87143(16) 0.0533 1.0000 Uani . . . . . .
C25 C 0.81609(17) 0.1165(4) 0.92940(15) 0.0510 1.0000 Uani . . . . . .
C26 C 0.77199(16) 0.2281(4) 0.95515(15) 0.0518 1.0000 Uani . . . . . .
C27 C 0.71530(16) 0.3184(4) 0.92299(15) 0.0493 1.0000 Uani . . . . . .
C28 C 0.73091(17) 0.1706(4) 0.77583(14) 0.0538 1.0000 Uani . . . . . .
C29 C 0.44533(17) -0.0795(4) 0.68636(13) 0.0394 1.0000 Uani . . . . . .
C30 C 0.55403(18) -0.1159(4) 0.65958(14) 0.0457 1.0000 Uani . . . . . .
C31 C 0.53841(16) 0.0525(4) 0.66607(13) 0.0419 1.0000 Uani . . . . . .
C32 C 0.26975(14) 0.1900(4) 0.71249(12) 0.0368 1.0000 Uani . . . . . .
C33 C 0.25639(16) 0.1613(4) 0.79762(14) 0.0403 1.0000 Uani . . . . . .
C34 C 0.32811(15) 0.2232(4) 0.79369(13) 0.0389 1.0000 Uani . . . . . .
Cl1 Cl -0.02024(5) 0.80546(14) 0.56449(5) 0.0725 1.0000 Uani . . . . . .
Cl2 Cl 0.85935(5) -0.03700(12) 0.83965(4) 0.0648 1.0000 Uani . . . . . .
H21 H 0.4903 -0.2982 0.6807 0.0508 1.0000 Uiso R . . . . .
H31 H 0.5022 0.5677 0.5631 0.0504 1.0000 Uiso R . . . . .
H41 H 0.5217 0.7620 0.4971 0.0533 1.0000 Uiso R . . . . .
H51 H 0.4211 0.9311 0.4590 0.0570 1.0000 Uiso R . . . . .
H61 H 0.6430 0.3805 0.8005 0.0547 1.0000 Uiso R . . . . .
H111 H 0.0581 1.1118 0.5765 0.0719 1.0000 Uiso R . . . . .
H121 H 0.1820 1.1928 0.5790 0.0696 1.0000 Uiso R . . . . .
H131 H 0.2722 0.9940 0.5661 0.0657 1.0000 Uiso R . . . . .
H141 H 0.1146 0.4974 0.5827 0.0876 1.0000 Uiso R . . . . .
H142 H 0.0533 0.5472 0.5327 0.0878 1.0000 Uiso R . . . . .
H143 H 0.1355 0.4988 0.5216 0.0875 1.0000 Uiso R . . . . .
H171 H 0.4773 0.8219 0.8152 0.0523 1.0000 Uiso R . . . . .
H181 H 0.5574 0.9970 0.8745 0.0580 1.0000 Uiso R . . . . .
H191 H 0.6773 0.9073 0.9095 0.0584 1.0000 Uiso R . . . . .
H201 H 0.7187 0.6387 0.8894 0.0538 1.0000 Uiso R . . . . .
H251 H 0.8538 0.0543 0.9506 0.0606 1.0000 Uiso R . . . . .
H261 H 0.7792 0.2402 0.9938 0.0614 1.0000 Uiso R . . . . .
H271 H 0.6832 0.3865 0.9401 0.0589 1.0000 Uiso R . . . . .
H281 H 0.6816 0.1243 0.7653 0.0808 1.0000 Uiso R . . . . .
H282 H 0.7351 0.2801 0.7593 0.0807 1.0000 Uiso R . . . . .
H283 H 0.7681 0.0946 0.7641 0.0805 1.0000 Uiso R . . . . .
H291 H 0.3979 -0.1069 0.6972 0.0466 1.0000 Uiso R . . . . .
H301 H 0.5965 -0.1654 0.6493 0.0542 1.0000 Uiso R . . . . .
H311 H 0.5701 0.1428 0.6599 0.0499 1.0000 Uiso R . . . . .
H321 H 0.2588 0.1863 0.6738 0.0438 1.0000 Uiso R . . . . .
H331 H 0.2370 0.1341 0.8304 0.0473 1.0000 Uiso R . . . . .
H341 H 0.3650 0.2511 0.8234 0.0469 1.0000 Uiso R . . . . .
H342 H 0.3025 0.8752 0.4775 0.0564 1.0000 Uiso R . . . . .
H343 H 0.2521 0.5740 0.5666 0.0575 1.0000 Uiso R . . . . .
H344 H 0.1730 0.1362 0.7383 0.0436 1.0000 Uiso R . . . . .
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_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089 0.2508
'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Cl 0.1484 0.1585 11.4604 0.0104 7.1964 1.1662 6.2556 18.5194 1.6455 47.7784
-9.5574 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Co 0.3494 0.9721 12.2841 4.2791 7.3409 0.2784 4.0034 13.5359 2.3488 71.1692
1.0118 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O1 . Co1 . O3 . 103.45(8) yes
O1 . Co1 . N1 . 105.58(9) yes
O3 . Co1 . N1 . 98.86(9) yes
O1 . Co1 . N3 . 126.94(8) yes
O3 . Co1 . N3 . 113.63(9) yes
N1 . Co1 . N3 . 104.67(9) yes
Co1 . O1 . C1 . 118.51(18) yes
Co1 . O3 . C15 . 102.50(16) yes
Co1 . N1 . C29 . 129.1(2) yes
Co1 . N1 . C31 . 126.03(19) yes
C29 . N1 . C31 . 104.6(2) yes
C29 . N2 . C30 . 110.3(3) yes
C29 . N2 . H21 . 122.8 no
C30 . N2 . H21 . 122.3 no
Co1 . N3 . C32 . 128.7(2) yes
Co1 . N3 . C34 . 127.42(18) yes
C32 . N3 . C34 . 103.9(2) yes
C32 . N4 . C33 . 107.5(2) yes
C32 . N4 . H344 . 126.5 no
C33 . N4 . H344 . 125.4 no
C7 . N5 . C8 . 125.6(3) yes
C7 . N5 . H343 . 115.3 no
C8 . N5 . H343 . 113.6 no
C21 . N6 . C22 . 126.6(3) yes
C21 . N6 . H61 . 109.9 no
C22 . N6 . H61 . 109.1 no
O1 . C1 . O2 . 121.5(3) yes
O1 . C1 . C2 . 113.8(2) yes
O2 . C1 . C2 . 124.7(3) yes
C1 . C2 . C3 . 121.9(3) yes
C1 . C2 . C7 . 121.0(3) yes
C3 . C2 . C7 . 117.1(3) yes
C2 . C3 . C4 . 124.3(3) yes
C2 . C3 . H31 . 118.9 no
C4 . C3 . H31 . 116.8 no
C3 . C4 . C5 . 117.3(3) yes
C3 . C4 . H41 . 121.1 no
C5 . C4 . H41 . 121.6 no
C4 . C5 . C6 . 121.0(3) yes
C4 . C5 . H51 . 119.3 no
C6 . C5 . H51 . 119.7 no
C5 . C6 . C7 . 121.6(3) yes
C5 . C6 . H342 . 119.7 no
C7 . C6 . H342 . 118.7 no
N5 . C7 . C2 . 119.1(3) yes
N5 . C7 . C6 . 122.0(3) yes
C2 . C7 . C6 . 118.6(3) yes
N5 . C8 . C9 . 119.3(3) yes
N5 . C8 . C13 . 119.6(3) yes
C9 . C8 . C13 . 121.1(3) yes
C8 . C9 . C10 . 121.9(3) yes
C8 . C9 . C14 . 120.1(3) yes
C10 . C9 . C14 . 117.8(3) yes
C9 . C10 . C11 . 116.1(3) yes
C9 . C10 . Cl1 . 124.6(3) yes
C11 . C10 . Cl1 . 119.3(3) yes
C10 . C11 . C12 . 122.1(3) yes
C10 . C11 . H111 . 118.6 no
C12 . C11 . H111 . 119.3 no
C11 . C12 . C13 . 119.8(3) yes
C11 . C12 . H121 . 120.7 no
C13 . C12 . H121 . 119.5 no
C8 . C13 . C12 . 118.9(3) yes
C8 . C13 . H131 . 120.7 no
C12 . C13 . H131 . 120.4 no
C9 . C14 . H141 . 108.1 no
C9 . C14 . H142 . 107.5 no
H141 . C14 . H142 . 108.6 no
C9 . C14 . H143 . 110.3 no
H141 . C14 . H143 . 111.2 no
H142 . C14 . H143 . 111.1 no
O3 . C15 . O4 . 121.4(2) yes
O3 . C15 . C16 . 117.0(2) yes
O4 . C15 . C16 . 121.3(2) yes
C15 . C16 . C17 . 113.8(2) yes
C15 . C16 . C21 . 124.8(3) yes
C17 . C16 . C21 . 121.4(3) yes
C16 . C17 . C18 . 117.2(3) yes
C16 . C17 . H171 . 120.5 no
C18 . C17 . H171 . 122.3 no
C17 . C18 . C19 . 121.6(3) yes
C17 . C18 . H181 . 117.8 no
C19 . C18 . H181 . 120.6 no
C18 . C19 . C20 . 120.1(3) yes
C18 . C19 . H191 . 119.9 no
C20 . C19 . H191 . 120.0 no
C19 . C20 . C21 . 120.4(3) yes
C19 . C20 . H201 . 120.2 no
C21 . C20 . H201 . 119.4 no
C20 . C21 . N6 . 120.4(3) yes
C20 . C21 . C16 . 118.9(3) yes
N6 . C21 . C16 . 120.5(3) yes
N6 . C22 . C23 . 121.6(3) yes
N6 . C22 . C27 . 118.2(3) yes
C23 . C22 . C27 . 119.0(3) yes
C22 . C23 . C24 . 118.6(3) yes
C22 . C23 . C28 . 119.4(3) yes
C24 . C23 . C28 . 121.8(3) yes
C23 . C24 . C25 . 122.6(3) yes
C23 . C24 . Cl2 . 119.6(3) yes
C25 . C24 . Cl2 . 117.8(2) yes
C24 . C25 . C26 . 118.5(3) yes
C24 . C25 . H251 . 121.5 no
C26 . C25 . H251 . 120.0 no
C25 . C26 . C27 . 119.3(3) yes
C25 . C26 . H261 . 120.9 no
C27 . C26 . H261 . 119.7 no
C22 . C27 . C26 . 121.4(3) yes
C22 . C27 . H271 . 118.8 no
C26 . C27 . H271 . 119.8 no
C23 . C28 . H281 . 108.4 no
C23 . C28 . H282 . 109.0 no
H281 . C28 . H282 . 110.9 no
C23 . C28 . H283 . 109.4 no
H281 . C28 . H283 . 109.7 no
H282 . C28 . H283 . 109.4 no
N1 . C29 . N2 . 110.9(3) yes
N1 . C29 . H291 . 125.3 no
N2 . C29 . H291 . 123.8 no
N2 . C30 . C31 . 102.3(3) yes
N2 . C30 . H301 . 128.5 no
C31 . C30 . H301 . 129.2 no
C30 . C31 . N1 . 111.7(3) yes
C30 . C31 . H311 . 125.3 no
N1 . C31 . H311 . 123.0 no
N4 . C32 . N3 . 112.5(3) yes
N4 . C32 . H321 . 124.5 no
N3 . C32 . H321 . 123.1 no
N4 . C33 . C34 . 106.8(3) yes
N4 . C33 . H331 . 126.3 no
C34 . C33 . H331 . 126.9 no
C33 . C34 . N3 . 109.1(3) yes
C33 . C34 . H341 . 126.0 no
N3 . C34 . H341 . 124.9 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Co1 . O1 . 1.980(2) yes
Co1 . O3 . 2.0078(18) yes
Co1 . N1 . 2.048(2) yes
Co1 . N3 . 2.025(2) yes
O1 . C1 . 1.313(3) yes
O2 . C1 . 1.240(3) yes
O3 . C15 . 1.306(3) yes
O4 . C15 . 1.275(3) yes
N1 . C29 . 1.313(3) yes
N1 . C31 . 1.331(4) yes
N2 . C29 . 1.301(4) yes
N2 . C30 . 1.343(4) yes
N2 . H21 . 0.873 no
N3 . C32 . 1.327(3) yes
N3 . C34 . 1.357(4) yes
N4 . C32 . 1.345(3) yes
N4 . C33 . 1.302(4) yes
N4 . H344 . 0.861 no
N5 . C7 . 1.424(4) yes
N5 . C8 . 1.435(4) yes
N5 . H343 . 0.850 no
N6 . C21 . 1.398(4) yes
N6 . C22 . 1.407(4) yes
N6 . H61 . 0.851 no
C1 . C2 . 1.506(4) yes
C2 . C3 . 1.390(4) yes
C2 . C7 . 1.411(4) yes
C3 . C4 . 1.376(4) yes
C3 . H31 . 0.938 no
C4 . C5 . 1.376(4) yes
C4 . H41 . 0.941 no
C5 . C6 . 1.368(4) yes
C5 . H51 . 0.933 no
C6 . C7 . 1.395(4) yes
C6 . H342 . 0.924 no
C8 . C9 . 1.352(4) yes
C8 . C13 . 1.411(5) yes
C9 . C10 . 1.409(5) yes
C9 . C14 . 1.563(5) yes
C10 . C11 . 1.424(5) yes
C10 . Cl1 . 1.711(4) yes
C11 . C12 . 1.381(5) yes
C11 . H111 . 0.937 no
C12 . C13 . 1.387(4) yes
C12 . H121 . 0.925 no
C13 . H131 . 0.925 no
C14 . H141 . 0.962 no
C14 . H142 . 0.967 no
C14 . H143 . 0.960 no
C15 . C16 . 1.520(4) yes
C16 . C17 . 1.439(4) yes
C16 . C21 . 1.364(4) yes
C17 . C18 . 1.389(4) yes
C17 . H171 . 0.943 no
C18 . C19 . 1.371(4) yes
C18 . H181 . 0.945 no
C19 . C20 . 1.388(4) yes
C19 . H191 . 0.920 no
C20 . C21 . 1.404(4) yes
C20 . H201 . 0.941 no
C22 . C23 . 1.398(4) yes
C22 . C27 . 1.404(5) yes
C23 . C24 . 1.378(4) yes
C23 . C28 . 1.533(4) yes
C24 . C25 . 1.401(5) yes
C24 . Cl2 . 1.758(4) yes
C25 . C26 . 1.395(4) yes
C25 . H251 . 0.929 no
C26 . C27 . 1.387(4) yes
C26 . H261 . 0.937 no
C27 . H271 . 0.931 no
C28 . H281 . 0.959 no
C28 . H282 . 0.961 no
C28 . H283 . 0.973 no
C29 . H291 . 0.955 no
C30 . C31 . 1.372(4) yes
C30 . H301 . 0.925 no
C31 . H311 . 0.938 no
C32 . H321 . 0.935 no
C33 . C34 . 1.396(4) yes
C33 . H331 . 0.941 no
C34 . H341 . 0.933 no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_site_symmetry_D
_geom_hbond_atom_site_label_H
_geom_hbond_site_symmetry_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_angle_DHA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_publ_flag
N2 . H21 . O1 1_545 138 0.87 2.25 2.955(5) yes
N5 . H343 . O2 . 138 0.85 2.10 2.792(5) yes
N4 . H344 . O4 3_546 166 0.86 1.89 2.731(5) yes
