#------------------------------------------------------------------------------
#$Date: 2024-10-06 11:04:53 +0300 (Sun, 06 Oct 2024) $
#$Revision: 295260 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/68/7716887.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_7716887
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         'C42 H38 Co1 N2 O6'
_chemical_formula_sum            'C42 H38 Co N2 O6'
_chemical_formula_weight         725.71
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 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                 94.441(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.7879(16)
_cell_length_b                   28.495(4)
_cell_length_c                   10.0793(15)
_cell_measurement_reflns_used    188
_cell_measurement_temperature    295
_cell_measurement_theta_max      20
_cell_measurement_theta_min      10
_cell_volume                     3661.8(9)
_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 0.994
_diffrn_measured_fraction_theta_max 0.987
_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  0.007
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            34918
_diffrn_reflns_theta_full        25.252
_diffrn_reflns_theta_max         25.767
_diffrn_reflns_theta_min         1.429
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.519
_exptl_absorpt_correction_T_max  0.93
_exptl_absorpt_correction_T_min  0.93
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
; 
 Analytical Absorption (De Meulenaer & Tompa, 1965) 
;
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.316
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1516
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.140
_refine_diff_density_max         0.44
_refine_diff_density_min         -0.59
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.9998
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     458
_refine_ls_number_reflns         5178
_refine_ls_number_restraints     5
_refine_ls_R_factor_all          0.0724
_refine_ls_R_factor_gt           0.0566
_refine_ls_shift/su_max          0.0002861
_refine_ls_shift/su_mean         0.0000257
_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: 
 1.34 1.63 0.438 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0856
_refine_ls_wR_factor_gt          0.0844
_refine_ls_wR_factor_ref         0.0844
_reflns_limit_h_max              15
_reflns_limit_h_min              -15
_reflns_limit_k_max              34
_reflns_limit_k_min              0
_reflns_limit_l_max              12
_reflns_limit_l_min              0
_reflns_number_gt                5178
_reflns_number_total             6937
_reflns_threshold_expression     I>2.0σ(I)
_oxford_diffrn_Wilson_B_factor   4.70
_oxford_diffrn_Wilson_scale      129.49
_oxford_refine_ls_r_factor_ref   0.0566
_oxford_refine_ls_scale          0.091866(17)
_oxford_reflns_number_all        6918
_oxford_reflns_threshold_expression_ref I>2.0\s(I)
_cod_data_source_file            d4dt01846j2.cif
_cod_data_source_block           I_CCDC7
_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_sg_symbol_H-M      'P 1 21/c 1 '
_cod_original_formula_sum        'C42 H38 Co1 N2 O6'
_cod_database_code               7716887
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
-x,y+1/2,-z+1/2
x,-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 0.26016(4) 0.417745(16) 0.63698(5) 0.0691 1.0000 Uani . . . . . .
N1 N 0.1653(2) 0.45615(9) 0.4932(3) 0.0598 1.0000 Uani . . . . . .
N2 N 0.3486(2) 0.48001(8) 0.6287(3) 0.0578 1.0000 Uani . . . . . .
O1 O 0.36394(17) 0.38161(8) 0.5334(2) 0.0672 1.0000 Uani . . . . . .
O2 O 0.23029(17) 0.34330(7) 0.5665(2) 0.0690 1.0000 Uani . . . . . .
O3 O 0.96950(18) 0.28833(7) 0.4858(2) 0.0668 1.0000 Uani . . . . . .
O4 O 0.15802(17) 0.43609(8) 0.7887(2) 0.0654 1.0000 Uani . . . . . .
O5 O 0.27922(18) 0.38742(8) 0.8351(2) 0.0687 1.0000 Uani . . . . . .
O6 O -0.44462(17) 0.37948(8) 1.0189(2) 0.0663 1.0000 Uani . . . . . .
C1 C 0.3153(3) 0.34526(12) 0.5170(3) 0.0640 1.0000 Uani . . . . . .
C2 C 0.3520(3) 0.30494(11) 0.4339(3) 0.0670 1.0000 Uani D . . . . .
C3 C 0.3073(5) 0.3174(3) 0.2952(5) 0.075(2) 0.5000 Uiso D . . . 1 .
C4 C 0.4695(3) 0.30074(11) 0.4623(3) 0.0651 1.0000 Uani . . . . . .
C5 C 0.5500(3) 0.31007(11) 0.3804(3) 0.0636 1.0000 Uani . . . . . .
C6 C 0.6547(3) 0.30572(11) 0.4103(3) 0.0631 1.0000 Uani . . . . . .
C7 C 0.7309(3) 0.31609(11) 0.3195(3) 0.0631 1.0000 Uani . . . . . .
C8 C 0.8291(3) 0.31058(11) 0.3472(3) 0.0643 1.0000 Uani . . . . . .
C9 C 0.8657(3) 0.29233(11) 0.4704(3) 0.0633 1.0000 Uani . . . . . .
C10 C 0.8000(3) 0.28341(10) 0.5692(3) 0.0639 1.0000 Uani . . . . . .
C11 C 0.6924(3) 0.28870(10) 0.5368(3) 0.0615 1.0000 Uani . . . . . .
C12 C 0.6217(3) 0.28051(11) 0.6323(3) 0.0644 1.0000 Uani . . . . . .
C13 C 0.5112(3) 0.28481(11) 0.5920(3) 0.0639 1.0000 Uani . . . . . .
C14 C 1.0176(3) 0.27423(12) 0.6086(3) 0.0686 1.0000 Uani . . . . . .
C15 C 0.2033(3) 0.40944(12) 0.8664(3) 0.0618 1.0000 Uani . . . . . .
C16 C 0.1712(3) 0.40038(11) 1.0060(3) 0.0655 1.0000 Uani D . . . . .
C17 C 0.2386(6) 0.3730(3) 1.1078(7) 0.0979(18) 0.5000 Uiso D U . . 2 .
C18 C 0.0535(3) 0.39199(12) 0.9993(3) 0.0632 1.0000 Uani . . . . . .
C19 C -0.0158(2) 0.42281(12) 1.0342(3) 0.0637 1.0000 Uani . . . . . .
C20 C -0.1261(2) 0.41182(11) 1.0285(3) 0.0613 1.0000 Uani . . . . . .
C21 C -0.2048(3) 0.44349(11) 1.0711(3) 0.0640 1.0000 Uani . . . . . .
C22 C -0.3044(3) 0.43244(11) 1.0652(3) 0.0653 1.0000 Uani . . . . . .
C23 C -0.3383(3) 0.38913(11) 1.0185(3) 0.0621 1.0000 Uani . . . . . .
C24 C -0.2683(2) 0.35686(11) 0.9771(3) 0.0619 1.0000 Uani . . . . . .
C25 C -0.1608(2) 0.36716(11) 0.9804(3) 0.0607 1.0000 Uani . . . . . .
C26 C -0.0835(3) 0.33521(11) 0.9415(3) 0.0643 1.0000 Uani . . . . . .
C27 C 0.0203(3) 0.34782(12) 0.9536(3) 0.0642 1.0000 Uani . . . . . .
C28 C -0.4871(3) 0.33869(12) 0.9559(3) 0.0676 1.0000 Uani . . . . . .
C29 C 0.0277(3) 0.39875(11) 0.4670(3) 0.0663 1.0000 Uani . . . . . .
C30 C 0.0695(3) 0.44412(11) 0.4328(3) 0.0638 1.0000 Uani . . . . . .
C31 C 0.0204(3) 0.47696(12) 0.3409(3) 0.0642 1.0000 Uani . . . . . .
C32 C 0.0666(3) 0.51804(12) 0.3135(3) 0.0653 1.0000 Uani . . . . . .
C33 C 0.1620(3) 0.53103(11) 0.3730(3) 0.0640 1.0000 Uani . . . . . .
C34 C 0.2076(3) 0.57336(11) 0.3449(3) 0.0656 1.0000 Uani . . . . . .
C35 C 0.3023(3) 0.58308(11) 0.4115(3) 0.0651 1.0000 Uani . . . . . .
C36 C 0.3536(3) 0.55352(11) 0.5068(3) 0.0634 1.0000 Uani . . . . . .
C37 C 0.4498(3) 0.56241(12) 0.5744(3) 0.0642 1.0000 Uani . . . . . .
C38 C 0.4939(3) 0.53213(11) 0.6688(3) 0.0648 1.0000 Uani . . . . . .
C39 C 0.4419(3) 0.49015(11) 0.6948(3) 0.0623 1.0000 Uani . . . . . .
C40 C 0.4885(3) 0.45465(11) 0.7958(3) 0.0660 1.0000 Uani . . . . . .
C41 C 0.2064(3) 0.49833(11) 0.4669(3) 0.0587 1.0000 Uani . . . . . .
C42 C 0.3059(3) 0.51015(10) 0.5382(3) 0.0585 1.0000 Uani . . . . . .
C43 C 0.2814(6) 0.2620(2) 0.4325(8) 0.094(2) 0.5000 Uiso D . . . 2 .
C44 C 0.2259(6) 0.4287(3) 1.1179(6) 0.0927(18) 0.5000 Uiso D U . . 1 .
H21 H 0.3459 0.3169 0.3446 0.0800 0.5000 Uiso . . . . 2 .
H22 H 0.3196 0.2766 0.4584 0.0800 0.5000 Uiso R . . . 1 .
H31 H 0.2979 0.2889 0.2431 0.1054 0.5000 Uiso R . . . 1 .
H32 H 0.3624 0.3369 0.2611 0.1059 0.5000 Uiso R . . . 1 .
H33 H 0.2415 0.3350 0.2957 0.1062 0.5000 Uiso R . . . 1 .
H51 H 0.5264 0.3206 0.2925 0.0780 1.0000 Uiso R . . . . .
H71 H 0.7013 0.3244 0.2333 0.0763 1.0000 Uiso R . . . . .
H81 H 0.8789 0.3174 0.2853 0.0765 1.0000 Uiso R . . . . .
H101 H 0.8226 0.2733 0.6502 0.0751 1.0000 Uiso R . . . . .
H121 H 0.6419 0.2721 0.7164 0.0767 1.0000 Uiso R . . . . .
H131 H 0.4631 0.2773 0.6546 0.0767 1.0000 Uiso R . . . . .
H141 H 0.9943 0.2438 0.6383 0.1041 1.0000 Uiso R . . . . .
H142 H 1.0021 0.2990 0.6713 0.1046 1.0000 Uiso R . . . . .
H143 H 1.0933 0.2719 0.6039 0.1046 1.0000 Uiso R . . . . .
H161 H 0.1761 0.4315 1.0443 0.0773 0.5000 Uiso . . . . 2 .
H162 H 0.1984 0.3698 1.0241 0.0773 0.5000 Uiso R . . . 1 .
H171 H 0.3119 0.3862 1.1114 0.1506 0.5000 Uiso R . . . 2 .
H172 H 0.2330 0.3404 1.0692 0.1503 0.5000 Uiso R . . . 2 .
H173 H 0.2080 0.3749 1.1977 0.1507 0.5000 Uiso R . . . 2 .
H191 H 0.0073 0.4537 1.0603 0.0764 1.0000 Uiso R . . . . .
H211 H -0.1832 0.4726 1.1023 0.0770 1.0000 Uiso R . . . . .
H221 H -0.3532 0.4530 1.0965 0.0781 1.0000 Uiso R . . . . .
H241 H -0.2904 0.3255 0.9473 0.0731 1.0000 Uiso R . . . . .
H261 H -0.1064 0.3051 0.9070 0.0745 1.0000 Uiso R . . . . .
H271 H 0.0713 0.3264 0.9315 0.0772 1.0000 Uiso R . . . . .
H281 H -0.4723 0.3392 0.8630 0.1021 1.0000 Uiso R . . . . .
H282 H -0.5637 0.3378 0.9605 0.1018 1.0000 Uiso R . . . . .
H283 H -0.4559 0.3092 0.9975 0.1011 1.0000 Uiso R . . . . .
H291 H 0.0395 0.3917 0.5636 0.0989 1.0000 Uiso R . . . . .
H292 H 0.0608 0.3744 0.4195 0.0992 1.0000 Uiso R . . . . .
H293 H -0.0477 0.3990 0.4432 0.0996 1.0000 Uiso R . . . . .
H311 H -0.0448 0.4681 0.3014 0.0780 1.0000 Uiso R . . . . .
H321 H 0.0333 0.5377 0.2503 0.0797 1.0000 Uiso R . . . . .
H341 H 0.1748 0.5939 0.2794 0.0792 1.0000 Uiso R . . . . .
H351 H 0.3369 0.6115 0.3933 0.0775 1.0000 Uiso R . . . . .
H371 H 0.4827 0.5898 0.5574 0.0761 1.0000 Uiso R . . . . .
H381 H 0.5592 0.5386 0.7158 0.0770 1.0000 Uiso R . . . . .
H401 H 0.5591 0.4615 0.8210 0.0990 1.0000 Uiso R . . . . .
H402 H 0.4476 0.4547 0.8751 0.0976 1.0000 Uiso R . . . . .
H403 H 0.4862 0.4236 0.7548 0.0981 1.0000 Uiso R . . . . .
H431 H 0.2098 0.2707 0.4098 0.1322 0.5000 Uiso R . . . 2 .
H432 H 0.3065 0.2418 0.3655 0.1321 0.5000 Uiso R . . . 2 .
H433 H 0.2885 0.2470 0.5181 0.1319 0.5000 Uiso R . . . 2 .
H441 H 0.2872 0.4413 1.0930 0.1343 0.5000 Uiso R . . . 1 .
H442 H 0.1816 0.4524 1.1413 0.1344 0.5000 Uiso R . . . 1 .
H443 H 0.2410 0.4090 1.1891 0.1338 0.5000 Uiso R . . . 1 .
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'
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
N1 . Co1 . N2 . 79.59(11) yes
N1 . Co1 . O1 . 105.81(10) yes
N2 . Co1 . O1 . 91.85(9) yes
N1 . Co1 . O2 . 101.29(10) yes
N2 . Co1 . O2 . 148.78(9) yes
O1 . Co1 . O2 . 57.58(8) yes
N1 . Co1 . O4 . 90.78(9) yes
N2 . Co1 . O4 . 100.41(9) yes
O1 . Co1 . O4 . 160.99(9) yes
O2 . Co1 . O4 . 110.76(8) yes
N1 . Co1 . O5 . 148.33(9) yes
N2 . Co1 . O5 . 110.39(10) yes
O1 . Co1 . O5 . 103.86(9) yes
O2 . Co1 . O5 . 85.41(8) yes
O4 . Co1 . O5 . 58.28(8) yes
Co1 . N1 . C30 . 128.3(2) yes
Co1 . N1 . C41 . 112.6(2) yes
C30 . N1 . C41 . 119.1(3) yes
Co1 . N2 . C39 . 128.0(2) yes
Co1 . N2 . C42 . 112.0(2) yes
C39 . N2 . C42 . 119.8(3) yes
Co1 . O1 . C1 . 98.9(2) yes
Co1 . O2 . C1 . 87.2(2) yes
C9 . O3 . C14 . 119.7(3) yes
Co1 . O4 . C15 . 91.23(19) yes
Co1 . O5 . C15 . 89.9(2) yes
C23 . O6 . C28 . 120.3(2) yes
O2 . C1 . O1 . 116.3(3) yes
O2 . C1 . C2 . 120.7(3) yes
O1 . C1 . C2 . 123.0(3) yes
C1 . C2 . C3 . 102.8(4) yes
C1 . C2 . C4 . 107.5(3) yes
C3 . C2 . C4 . 119.6(4) yes
C1 . C2 . H22 . 109.9 no
C3 . C2 . H22 . 107.4 no
C4 . C2 . H22 . 109.3 no
C2 . C3 . H31 . 109.1 no
C2 . C3 . H32 . 103.1 no
H31 . C3 . H32 . 110.4 no
C2 . C3 . H33 . 112.3 no
H31 . C3 . H33 . 111.1 no
H32 . C3 . H33 . 110.7 no
C2 . C4 . C5 . 129.9(3) yes
C2 . C4 . C13 . 119.2(3) yes
C5 . C4 . C13 . 110.9(3) yes
C4 . C5 . C6 . 127.8(3) yes
C4 . C5 . H51 . 114.4 no
C6 . C5 . H51 . 117.8 no
C5 . C6 . C7 . 123.6(3) yes
C5 . C6 . C11 . 119.6(3) yes
C7 . C6 . C11 . 116.8(3) yes
C6 . C7 . C8 . 123.2(3) yes
C6 . C7 . H71 . 113.4 no
C8 . C7 . H71 . 123.1 no
C7 . C8 . C9 . 119.9(3) yes
C7 . C8 . H81 . 122.2 no
C9 . C8 . H81 . 117.8 no
C8 . C9 . O3 . 113.6(3) yes
C8 . C9 . C10 . 122.2(3) yes
O3 . C9 . C10 . 124.0(3) yes
C9 . C10 . C11 . 117.1(3) yes
C9 . C10 . H101 . 123.4 no
C11 . C10 . H101 . 119.4 no
C6 . C11 . C10 . 120.5(3) yes
C6 . C11 . C12 . 119.1(3) yes
C10 . C11 . C12 . 120.1(3) yes
C11 . C12 . C13 . 117.8(3) yes
C11 . C12 . H121 . 122.8 no
C13 . C12 . H121 . 119.4 no
C4 . C13 . C12 . 124.4(3) yes
C4 . C13 . H131 . 117.6 no
C12 . C13 . H131 . 118.0 no
O3 . C14 . H141 . 113.9 no
O3 . C14 . H142 . 105.5 no
H141 . C14 . H142 . 111.2 no
O3 . C14 . H143 . 110.3 no
H141 . C14 . H143 . 106.5 no
H142 . C14 . H143 . 109.5 no
O5 . C15 . O4 . 120.5(3) yes
O5 . C15 . C16 . 115.5(3) yes
O4 . C15 . C16 . 124.0(3) yes
C15 . C16 . C18 . 108.8(3) yes
C15 . C16 . C44 . 117.2(4) yes
C18 . C16 . C44 . 121.1(4) yes
C15 . C16 . H162 . 102.2 no
C18 . C16 . H162 . 102.2 no
C44 . C16 . H162 . 101.8 no
C16 . C17 . H171 . 108.2 no
C16 . C17 . H172 . 101.2 no
H171 . C17 . H172 . 113.3 no
C16 . C17 . H173 . 109.9 no
H171 . C17 . H173 . 111.7 no
H172 . C17 . H173 . 111.9 no
C16 . C18 . C19 . 124.7(3) yes
C16 . C18 . C27 . 115.6(3) yes
C19 . C18 . C27 . 119.7(3) yes
C18 . C19 . C20 . 121.5(3) yes
C18 . C19 . H191 . 119.1 no
C20 . C19 . H191 . 119.4 no
C19 . C20 . C21 . 123.7(3) yes
C19 . C20 . C25 . 119.2(3) yes
C21 . C20 . C25 . 117.1(3) yes
C20 . C21 . C22 . 122.4(3) yes
C20 . C21 . H211 . 117.8 no
C22 . C21 . H211 . 119.8 no
C21 . C22 . C23 . 120.6(3) yes
C21 . C22 . H221 . 120.6 no
C23 . C22 . H221 . 118.7 no
O6 . C23 . C22 . 117.3(3) yes
O6 . C23 . C24 . 122.1(3) yes
C22 . C23 . C24 . 120.6(3) yes
C23 . C24 . C25 . 120.9(3) yes
C23 . C24 . H241 . 121.8 no
C25 . C24 . H241 . 117.3 no
C20 . C25 . C24 . 118.4(3) yes
C20 . C25 . C26 . 117.6(3) yes
C24 . C25 . C26 . 124.1(3) yes
C25 . C26 . C27 . 119.8(3) yes
C25 . C26 . H261 . 118.2 no
C27 . C26 . H261 . 122.0 no
C18 . C27 . C26 . 122.3(3) yes
C18 . C27 . H271 . 117.9 no
C26 . C27 . H271 . 119.8 no
O6 . C28 . H281 . 109.0 no
O6 . C28 . H282 . 110.5 no
H281 . C28 . H282 . 108.4 no
O6 . C28 . H283 . 111.9 no
H281 . C28 . H283 . 108.3 no
H282 . C28 . H283 . 108.7 no
C30 . C29 . H291 . 112.5 no
C30 . C29 . H292 . 109.9 no
H291 . C29 . H292 . 107.6 no
C30 . C29 . H293 . 108.0 no
H291 . C29 . H293 . 108.4 no
H292 . C29 . H293 . 110.5 no
C29 . C30 . N1 . 116.8(3) yes
C29 . C30 . C31 . 125.9(3) yes
N1 . C30 . C31 . 117.2(3) yes
C30 . C31 . C32 . 121.6(3) yes
C30 . C31 . H311 . 115.7 no
C32 . C31 . H311 . 122.7 no
C31 . C32 . C33 . 122.3(3) yes
C31 . C32 . H321 . 118.7 no
C33 . C32 . H321 . 119.0 no
C32 . C33 . C34 . 121.6(3) yes
C32 . C33 . C41 . 114.4(3) yes
C34 . C33 . C41 . 124.0(3) yes
C33 . C34 . C35 . 116.7(3) yes
C33 . C34 . H341 . 120.6 no
C35 . C34 . H341 . 122.7 no
C34 . C35 . C36 . 124.3(3) yes
C34 . C35 . H351 . 119.2 no
C36 . C35 . H351 . 116.5 no
C35 . C36 . C37 . 125.4(3) yes
C35 . C36 . C42 . 119.2(3) yes
C37 . C36 . C42 . 115.4(3) yes
C36 . C37 . C38 . 121.9(3) yes
C36 . C37 . H371 . 118.1 no
C38 . C37 . H371 . 119.9 no
C37 . C38 . C39 . 119.3(3) yes
C37 . C38 . H381 . 121.7 no
C39 . C38 . H381 . 119.0 no
C38 . C39 . N2 . 120.2(3) yes
C38 . C39 . C40 . 121.6(3) yes
N2 . C39 . C40 . 118.2(3) yes
C39 . C40 . H401 . 111.2 no
C39 . C40 . H402 . 109.6 no
H401 . C40 . H402 . 109.7 no
C39 . C40 . H403 . 108.8 no
H401 . C40 . H403 . 107.5 no
H402 . C40 . H403 . 110.1 no
C33 . C41 . N1 . 125.2(3) yes
C33 . C41 . C42 . 118.0(3) yes
N1 . C41 . C42 . 116.8(3) yes
C41 . C42 . C36 . 117.7(3) yes
C41 . C42 . N2 . 119.0(3) yes
C36 . C42 . N2 . 123.3(3) yes
C2 . C43 . H431 . 110.5 no
C2 . C43 . H432 . 105.0 no
H431 . C43 . H432 . 110.6 no
C2 . C43 . H433 . 109.6 no
H431 . C43 . H433 . 110.5 no
H432 . C43 . H433 . 110.5 no
C16 . C44 . H441 . 111.2 no
C16 . C44 . H442 . 108.9 no
H441 . C44 . H442 . 109.8 no
C16 . C44 . H443 . 108.2 no
H441 . C44 . H443 . 108.6 no
H442 . C44 . H443 . 110.2 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 . N1 . 2.121(3) yes
Co1 . N2 . 2.110(3) yes
Co1 . O1 . 2.031(2) yes
Co1 . O2 . 2.260(2) yes
Co1 . O4 . 2.151(2) yes
Co1 . O5 . 2.172(2) yes
N1 . C30 . 1.369(4) yes
N1 . C41 . 1.346(4) yes
N2 . C39 . 1.351(4) yes
N2 . C42 . 1.339(4) yes
O1 . C1 . 1.213(4) yes
O2 . C1 . 1.232(3) yes
O3 . C9 . 1.329(4) yes
O3 . C14 . 1.398(4) yes
O4 . C15 . 1.207(4) yes
O5 . C15 . 1.218(3) yes
O6 . C23 . 1.388(4) yes
O6 . C28 . 1.413(4) yes
C1 . C2 . 1.518(4) yes
C2 . C3 . 1.511(4) yes
C2 . C4 . 1.511(4) yes
C2 . H22 . 0.950 no
C3 . H31 . 0.969 no
C3 . H32 . 0.979 no
C3 . H33 . 0.980 no
C4 . C5 . 1.394(4) yes
C4 . C13 . 1.446(4) yes
C5 . C6 . 1.356(4) yes
C5 . H51 . 0.962 no
C6 . C7 . 1.418(4) yes
C6 . C11 . 1.414(4) yes
C7 . C8 . 1.274(4) yes
C7 . H71 . 0.950 no
C8 . C9 . 1.394(5) yes
C8 . H81 . 0.946 no
C9 . C10 . 1.375(4) yes
C10 . C11 . 1.398(4) yes
C10 . H101 . 0.892 no
C11 . C12 . 1.390(4) yes
C12 . C13 . 1.444(4) yes
C12 . H121 . 0.900 no
C13 . H131 . 0.940 no
C14 . H141 . 0.971 no
C14 . H142 . 0.978 no
C14 . H143 . 0.975 no
C15 . C16 . 1.518(4) yes
C16 . C18 . 1.520(4) yes
C16 . C44 . 1.513(4) yes
C16 . H162 . 0.950 no
C17 . H171 . 1.009 no
C17 . H172 . 1.007 no
C17 . H173 . 1.016 no
C18 . C19 . 1.315(4) yes
C18 . C27 . 1.395(4) yes
C19 . C20 . 1.441(4) yes
C19 . H191 . 0.959 no
C20 . C21 . 1.442(4) yes
C20 . C25 . 1.420(4) yes
C21 . C22 . 1.309(4) yes
C21 . H211 . 0.922 no
C22 . C23 . 1.378(4) yes
C22 . H221 . 0.929 no
C23 . C24 . 1.371(4) yes
C24 . C25 . 1.403(4) yes
C24 . H241 . 0.978 no
C25 . C26 . 1.420(4) yes
C26 . C27 . 1.371(4) yes
C26 . H261 . 0.964 no
C27 . H271 . 0.933 no
C28 . H281 . 0.970 no
C28 . H282 . 0.984 no
C28 . H283 . 1.009 no
C29 . C30 . 1.451(4) yes
C29 . H291 . 0.994 no
C29 . H292 . 0.959 no
C29 . H293 . 0.975 no
C30 . C31 . 1.427(4) yes
C31 . C32 . 1.349(4) yes
C31 . H311 . 0.931 no
C32 . C33 . 1.368(5) yes
C32 . H321 . 0.927 no
C33 . C34 . 1.378(4) yes
C33 . C41 . 1.416(4) yes
C34 . C35 . 1.366(5) yes
C34 . H341 . 0.956 no
C35 . C36 . 1.402(4) yes
C35 . H351 . 0.948 no
C36 . C37 . 1.383(5) yes
C36 . C42 . 1.424(4) yes
C37 . C38 . 1.373(4) yes
C37 . H371 . 0.910 no
C38 . C39 . 1.403(4) yes
C38 . H381 . 0.945 no
C39 . C40 . 1.523(4) yes
C40 . H401 . 0.939 no
C40 . H402 . 0.988 no
C40 . H403 . 0.975 no
C41 . C42 . 1.451(4) yes
C43 . H431 . 0.960 no
C43 . H432 . 0.962 no
C43 . H433 . 0.961 no
C44 . H441 . 0.915 no
C44 . H442 . 0.923 no
C44 . H443 . 0.920 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
C44 . H161 . O4 . 143 0.94 2.57 3.371(5) yes
C44 . H161 . C15 . 123 0.94 1.96 2.588(5) yes
C44 . H161 . C18 . 128 0.94 1.95 2.641(5) yes
C44 . H161 . C19 . 129 0.94 2.46 3.145(5) yes
C17 . H162 . C15 . 128 0.96 1.95 2.652(5) yes
C17 . H162 . C18 . 121 0.96 1.96 2.587(5) yes
C17 . H162 . C27 . 135 0.96 2.42 3.171(5) yes
C32 . H321 . O4 2_566 132 0.93 2.56 3.250(5) yes
C37 . H371 . O1 2_666 141 0.91 2.37 3.131(5) yes
