#------------------------------------------------------------------------------
#$Date: 2023-02-22 10:38:41 +0200 (Wed, 22 Feb 2023) $
#$Revision: 281080 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/63/7246317.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_7246317
loop_
_publ_author_name
'Liao, Tsung-Te'
'Lin, Shu-Yu'
'Chen, Jhy-Der'
_publ_section_title
;
 Co(ii) coordination polymers supported by a benzenetetracarboxylate and
 bis-pyridyl-bis-amides with different flexibilities
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D2CE01648F
_journal_year                    2023
_chemical_formula_sum            'C37 H37 Co3 N4 O16'
_chemical_formula_weight         970.49
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-12-02 deposited with the CCDC.	2023-02-08 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.0679(13)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.3291(2)
_cell_length_b                   26.4128(6)
_cell_length_c                   19.8928(4)
_cell_measurement_reflns_used    9996
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.13
_cell_measurement_theta_min      2.53
_cell_volume                     3848.38(16)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0643
_diffrn_reflns_av_unetI/netI     0.0770
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            32383
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.998
_diffrn_reflns_theta_min         1.282
_exptl_absorpt_coefficient_mu    1.359
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6570
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'sadabs v2008/1(bruker axs, 2008)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.675
_exptl_crystal_description       plate
_exptl_crystal_F_000             1984
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.220
_refine_diff_density_min         -1.612
_refine_diff_density_rms         0.144
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     637
_refine_ls_number_reflns         7544
_refine_ls_number_restraints     1168
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.1100
_refine_ls_R_factor_gt           0.0708
_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)+(0.0677P)²+32.7947P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1636
_refine_ls_wR_factor_ref         0.1835
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5272
_reflns_number_total             7544
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2ce01648f2.cif
_cod_data_source_block           5
_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 7556 2019-12-06 15:28:31Z antanas 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7246317
_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_min   0.773
_shelx_estimated_absorpt_t_max   0.876
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'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_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 -1.55765(11) 0.66372(3) -0.47064(4) 0.0139(2) Uani 1 1 d . . . . .
Co2 Co -1.27240(11) 0.69977(3) -0.58007(4) 0.0130(2) Uani 1 1 d . . . . .
Co3 Co -1.02045(11) 0.60578(3) -0.66407(4) 0.0127(2) Uani 1 1 d . . . . .
O1 O -0.9585(8) 0.4618(2) -0.2855(3) 0.0479(13) Uani 1 1 d . . . . .
O2 O 0.0992(18) 0.4270(5) 0.1108(6) 0.0479(13) Uani 0.5 1 d . . P A .
O2' O 0.0073(18) 0.4066(5) 0.1219(6) 0.0479(13) Uani 0.5 1 d . . P A .
O3 O -1.3456(6) 0.63257(16) -0.5298(2) 0.0154(9) Uani 1 1 d . . . . .
O4 O -1.2193(6) 0.57777(18) -0.5998(2) 0.0261(11) Uani 1 1 d . . . . .
O5 O -1.1641(6) 0.43455(18) -0.3961(2) 0.0240(11) Uani 1 1 d . . . . .
O6 O -1.2583(6) 0.37800(17) -0.4717(2) 0.0228(11) Uani 1 1 d . . . . .
O7 O -1.4008(5) 0.67112(17) -0.6646(2) 0.0167(10) Uani 1 1 d . . . . .
O8 O -1.1913(6) 0.6417(2) -0.7329(2) 0.0254(11) Uani 1 1 d . . . . .
O9 O -1.8020(6) 0.63439(19) -0.7199(2) 0.0231(11) Uani 1 1 d . . . . .
O10 O -1.7840(6) 0.71265(18) -0.6772(2) 0.0234(11) Uani 1 1 d . . . . .
O11 O -1.8747(6) 0.78918(19) -0.9222(2) 0.0228(11) Uani 1 1 d . . . . .
O12 O -1.6600(6) 0.76964(19) -0.9953(2) 0.0211(11) Uani 1 1 d . . . . .
O13 O -1.2756(6) 0.79893(18) -0.9317(2) 0.0211(10) Uani 1 1 d . . . . .
O14 O -1.2530(6) 0.72412(19) -0.9833(2) 0.0259(11) Uani 1 1 d . . . . .
O15 O -1.5533(6) 0.71857(17) -0.5568(2) 0.0191(10) Uani 1 1 d . . . . .
H15C H -1.565938 0.749172 -0.544551 0.023 Uiso 1 1 d R U . . .
H15D H -1.629716 0.711301 -0.588441 0.023 Uiso 1 1 d R U . . .
O16 O -1.0089(5) 0.67191(17) -0.6010(2) 0.0152(9) Uani 1 1 d . . . . .
H16A H -0.952284 0.664733 -0.564180 0.018 Uiso 1 1 d R U . . .
H16B H -0.949394 0.694963 -0.620389 0.018 Uiso 1 1 d R U . . .
N1 N -1.5165(8) 0.6105(2) -0.3917(3) 0.0253(13) Uani 1 1 d . . . . .
N2 N -1.0558(10) 0.5329(3) -0.2393(4) 0.051(2) Uani 1 1 d . . . . .
H2A H -1.074562 0.549135 -0.202655 0.061 Uiso 1 1 calc R U . . .
N3 N 0.2404(12) 0.3545(4) 0.0911(5) 0.085(3) Uani 1 1 d . . . . .
H3B H 0.284455 0.335203 0.058101 0.101 Uiso 1 1 d R U . B .
N4 N 0.7232(8) 0.2683(2) 0.1329(3) 0.0247(13) Uani 1 1 d . . . . .
C1 C -1.6374(11) 0.5761(3) -0.3748(4) 0.0357(12) Uani 1 1 d . U . . .
H1A H -1.756579 0.579925 -0.391710 0.043 Uiso 1 1 calc R U . . .
C2 C -1.5994(11) 0.5347(3) -0.3337(4) 0.0360(12) Uani 1 1 d . U . . .
H2B H -1.690273 0.511887 -0.322727 0.043 Uiso 1 1 calc R U . . .
C3 C -1.4240(11) 0.5287(3) -0.3102(4) 0.0406(11) Uani 1 1 d . U . . .
H3A H -1.393300 0.500501 -0.284127 0.049 Uiso 1 1 calc R U . . .
C4 C -1.2910(11) 0.5637(3) -0.3242(4) 0.0386(11) Uani 1 1 d . U . . .
C5 C -1.3434(11) 0.6032(3) -0.3657(4) 0.0333(10) Uani 1 1 d . U . . .
H5A H -1.254600 0.626544 -0.376844 0.040 Uiso 1 1 calc R U . . .
C6 C -1.0891(13) 0.5578(4) -0.3029(5) 0.0509(12) Uani 1 1 d . U . . .
H6A H -1.028574 0.538865 -0.337379 0.061 Uiso 1 1 calc R U . . .
H6B H -1.033974 0.591214 -0.300666 0.061 Uiso 1 1 calc R U . . .
C7 C -0.9971(10) 0.4858(4) -0.2359(4) 0.0548(12) Uani 1 1 d D U . . .
C8 C -0.9916(9) 0.4588(6) -0.1695(5) 0.0648(15) Uani 0.5 1 d D U P A 1
H8A H -1.064210 0.428268 -0.174747 0.078 Uiso 0.5 1 calc R U P A 1
H8B H -1.051953 0.480186 -0.137445 0.078 Uiso 0.5 1 calc R U P A 1
C9 C -0.8095(13) 0.4440(4) -0.1387(6) 0.0703(14) Uani 0.5 1 d D U P A 1
H9A H -0.763216 0.416068 -0.164784 0.084 Uiso 0.5 1 calc R U P A 1
H9B H -0.829567 0.431216 -0.093900 0.084 Uiso 0.5 1 calc R U P A 1
C10 C -0.6621(12) 0.4834(3) -0.1330(9) 0.0709(14) Uani 0.5 1 d D U P A 1
H10A H -0.697581 0.507807 -0.099451 0.085 Uiso 0.5 1 calc R U P A 1
H10B H -0.659609 0.501100 -0.175610 0.085 Uiso 0.5 1 calc R U P A 1
C11 C -0.4709(10) 0.4666(5) -0.1150(8) 0.0740(14) Uani 0.5 1 d D U P A 1
H11A H -0.408600 0.461298 -0.156609 0.089 Uiso 0.5 1 calc R U P A 1
H11B H -0.409531 0.494416 -0.091674 0.089 Uiso 0.5 1 calc R U P A 1
C12 C -0.4440(12) 0.4200(5) -0.0727(7) 0.0751(14) Uani 0.5 1 d D U P A 1
H12A H -0.504137 0.392155 -0.096252 0.090 Uiso 0.5 1 calc R U P A 1
H12B H -0.507531 0.425193 -0.031294 0.090 Uiso 0.5 1 calc R U P A 1
C13 C -0.2529(14) 0.4036(6) -0.0540(5) 0.0764(14) Uani 0.5 1 d D U P A 1
H13A H -0.224047 0.374963 -0.082344 0.092 Uiso 0.5 1 calc R U P A 1
H13B H -0.171385 0.430901 -0.065542 0.092 Uiso 0.5 1 calc R U P A 1
C14 C -0.2085(12) 0.3888(7) 0.0175(5) 0.0762(15) Uani 0.5 1 d D U P A 1
H14A H -0.309100 0.368492 0.032951 0.091 Uiso 0.5 1 calc R U P A 1
H14B H -0.204936 0.419473 0.044246 0.091 Uiso 0.5 1 calc R U P A 1
C15 C -0.0354(16) 0.3601(4) 0.0330(7) 0.0753(15) Uani 0.5 1 d D U P A 1
H15A H 0.019552 0.352279 -0.009419 0.090 Uiso 0.5 1 calc R U P A 1
H15B H -0.068294 0.328140 0.053274 0.090 Uiso 0.5 1 calc R U P A 1
C8' C -0.9219(10) 0.4696(8) -0.1682(4) 0.0667(14) Uani 0.5 1 d D U P A 2
H8'A H -0.979618 0.437763 -0.157030 0.080 Uiso 0.5 1 calc R U P A 2
H8'B H -0.959784 0.494353 -0.135499 0.080 Uiso 0.5 1 calc R U P A 2
C9' C -0.7194(9) 0.4627(8) -0.1586(5) 0.0705(14) Uani 0.5 1 d D U P A 2
H9'A H -0.677717 0.443329 -0.196574 0.085 Uiso 0.5 1 calc R U P A 2
H9'B H -0.663261 0.495838 -0.160854 0.085 Uiso 0.5 1 calc R U P A 2
C10' C -0.6469(14) 0.4373(4) -0.0956(6) 0.0733(14) Uani 0.5 1 d D U P A 2
H10C H -0.750178 0.429558 -0.068271 0.088 Uiso 0.5 1 calc R U P A 2
H10D H -0.593558 0.405300 -0.108477 0.088 Uiso 0.5 1 calc R U P A 2
C11' C -0.5083(15) 0.4648(4) -0.0520(6) 0.0750(14) Uani 0.5 1 d D U P A 2
H11C H -0.479912 0.496357 -0.074320 0.090 Uiso 0.5 1 calc R U P A 2
H11D H -0.565777 0.473542 -0.010396 0.090 Uiso 0.5 1 calc R U P A 2
C12' C -0.3312(13) 0.4389(4) -0.0340(9) 0.0760(14) Uani 0.5 1 d D U P A 2
H12C H -0.288671 0.451589 0.009577 0.091 Uiso 0.5 1 calc R U P A 2
H12D H -0.242853 0.449423 -0.066352 0.091 Uiso 0.5 1 calc R U P A 2
C13' C -0.3276(13) 0.3822(4) -0.0308(10) 0.0765(14) Uani 0.5 1 d D U P A 2
H13C H -0.432158 0.371335 -0.005943 0.092 Uiso 0.5 1 calc R U P A 2
H13D H -0.345360 0.369520 -0.076371 0.092 Uiso 0.5 1 calc R U P A 2
C14' C -0.1618(15) 0.3566(3) -0.0002(8) 0.0776(15) Uani 0.5 1 d D U P A 2
H14C H -0.133270 0.328012 -0.028576 0.093 Uiso 0.5 1 calc R U P A 2
H14D H -0.194628 0.343035 0.043015 0.093 Uiso 0.5 1 calc R U P A 2
C15' C 0.0096(9) 0.3870(6) 0.0106(5) 0.0762(15) Uani 0.5 1 d D U P A 2
H15E H -0.020596 0.422229 0.001966 0.091 Uiso 0.5 1 calc R U P A 2
H15F H 0.094255 0.376704 -0.023150 0.091 Uiso 0.5 1 calc R U P A 2
C16 C 0.1085(12) 0.3843(5) 0.0779(5) 0.0758(14) Uani 1 1 d D U . . .
C18 C 0.5130(15) 0.3321(4) 0.1630(6) 0.0674(14) Uani 1 1 d . U . . .
C17 C 0.309(3) 0.3449(10) 0.1670(12) 0.0687(15) Uani 0.5 1 d . U P B 1
H17A H 0.291719 0.374864 0.194144 0.082 Uiso 0.5 1 calc R U P B 1
H17B H 0.243046 0.316923 0.186443 0.082 Uiso 0.5 1 calc R U P B 1
C19 C 0.621(4) 0.3393(10) 0.2235(13) 0.0662(16) Uani 0.5 1 d . U P B 1
H19A H 0.574956 0.359084 0.257529 0.079 Uiso 0.5 1 calc R U P B 1
C20 C 0.778(4) 0.3197(12) 0.2325(14) 0.0661(16) Uani 0.5 1 d . U P B 1
H20A H 0.851452 0.327282 0.270272 0.079 Uiso 0.5 1 calc R U P B 1
C17' C 0.353(3) 0.3699(10) 0.1422(12) 0.0697(15) Uani 0.5 1 d . U P B 2
H17C H 0.280523 0.375859 0.181290 0.084 Uiso 0.5 1 calc R U P B 2
H17D H 0.406521 0.402003 0.129837 0.084 Uiso 0.5 1 calc R U P B 2
C19' C 0.642(4) 0.3547(10) 0.2056(13) 0.0662(16) Uani 0.5 1 d . U P B 2
H19B H 0.619589 0.385512 0.226509 0.079 Uiso 0.5 1 calc R U P B 2
C20' C 0.815(4) 0.3274(12) 0.2163(13) 0.0651(17) Uani 0.5 1 d . U P B 2
H20B H 0.905385 0.339330 0.246304 0.078 Uiso 0.5 1 calc R U P B 2
C21 C 0.8380(15) 0.2849(4) 0.1813(5) 0.0630(16) Uani 1 1 d . U . . .
H21A H 0.940911 0.263804 0.193089 0.076 Uiso 1 1 d R U . B .
C22 C 0.5673(15) 0.2928(4) 0.1231(5) 0.0631(15) Uani 1 1 d . U . . .
H22A H 0.490216 0.282912 0.087286 0.076 Uiso 1 1 calc R U . . .
C23 C -1.3220(8) 0.5882(3) -0.5538(3) 0.0173(11) Uani 1 1 d . U . . .
C24 C -1.4185(8) 0.5441(3) -0.5239(3) 0.0183(10) Uani 1 1 d . U . . .
C25 C -1.3144(9) 0.5049(3) -0.4968(3) 0.0198(10) Uani 1 1 d . U . . .
H25A H -1.188102 0.508401 -0.494454 0.024 Uiso 1 1 calc R U . . .
C26 C -1.3904(8) 0.4611(3) -0.4732(3) 0.0183(10) Uani 1 1 d . U . . .
C27 C -1.2634(8) 0.4212(3) -0.4445(3) 0.0158(11) Uani 1 1 d . U . . .
C28 C -1.3365(8) 0.6636(3) -0.7221(3) 0.0155(9) Uani 1 1 d . U . . .
C29 C -1.4444(8) 0.6859(3) -0.7805(3) 0.0147(9) Uani 1 1 d . U . . .
C30 C -1.6320(8) 0.6952(3) -0.7772(3) 0.0157(9) Uani 1 1 d . U . . .
C31 C -1.7455(8) 0.6786(3) -0.7196(3) 0.0155(10) Uani 1 1 d . U . . .
C32 C -1.7172(8) 0.7224(3) -0.8294(3) 0.0162(9) Uani 1 1 d . U . . .
H32A H -1.841714 0.728799 -0.827592 0.019 Uiso 1 1 calc R U . . .
C33 C -1.6237(8) 0.7402(3) -0.8841(3) 0.0148(9) Uani 1 1 d . U . . .
C34 C -1.7278(8) 0.7688(3) -0.9378(3) 0.0153(9) Uani 1 1 d . U . . .
C35 C -1.4347(8) 0.7302(2) -0.8872(3) 0.0145(9) Uani 1 1 d . U . . .
C36 C -1.3156(8) 0.7528(3) -0.9396(3) 0.0166(10) Uani 1 1 d . U . . .
C37 C -1.3504(8) 0.7026(3) -0.8360(3) 0.0156(9) Uani 1 1 d . U . . .
H37A H -1.227081 0.694912 -0.838638 0.019 Uiso 1 1 calc R U . . .
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'
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'
Co Co 0.3494 0.9721 '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
O11 Co1 O13 92.07(19) 4_676 4_576 ?
O11 Co1 O6 173.50(19) 4_676 3_264 ?
O13 Co1 O6 87.95(18) 4_576 3_264 ?
O11 Co1 N1 88.9(2) 4_676 . ?
O13 Co1 N1 97.5(2) 4_576 . ?
O6 Co1 N1 97.5(2) 3_264 . ?
O11 Co1 O3 90.92(17) 4_676 . ?
O13 Co1 O3 168.37(17) 4_576 . ?
O6 Co1 O3 87.82(17) 3_264 . ?
N1 Co1 O3 93.75(19) . . ?
O11 Co1 O15 86.53(18) 4_676 . ?
O13 Co1 O15 90.59(17) 4_576 . ?
O6 Co1 O15 86.98(17) 3_264 . ?
N1 Co1 O15 170.84(19) . . ?
O3 Co1 O15 78.37(16) . . ?
O12 Co2 O7 176.43(18) 4_676 . ?
O12 Co2 O3 92.51(18) 4_676 . ?
O7 Co2 O3 87.75(17) . . ?
O12 Co2 O16 87.47(17) 4_676 . ?
O7 Co2 O16 96.07(16) . . ?
O3 Co2 O16 92.86(16) . . ?
O12 Co2 N4 90.0(2) 4_676 2_454 ?
O7 Co2 N4 89.4(2) . 2_454 ?
O3 Co2 N4 175.0(2) . 2_454 ?
O16 Co2 N4 91.51(19) . 2_454 ?
O12 Co2 O15 95.21(17) 4_676 . ?
O7 Co2 O15 81.31(16) . . ?
O3 Co2 O15 80.40(17) . . ?
O16 Co2 O15 172.83(17) . . ?
N4 Co2 O15 95.1(2) 2_454 . ?
O1 Co3 O8 92.4(2) 3_364 . ?
O1 Co3 O5 82.6(2) 3_364 3_364 ?
O8 Co3 O5 173.51(19) . 3_364 ?
O1 Co3 O4 87.1(2) 3_364 . ?
O8 Co3 O4 98.52(19) . . ?
O5 Co3 O4 85.4(2) 3_364 . ?
O1 Co3 O9 95.7(2) 3_364 1_655 ?
O8 Co3 O9 86.55(18) . 1_655 ?
O5 Co3 O9 89.80(19) 3_364 1_655 ?
O4 Co3 O9 174.12(19) . 1_655 ?
O1 Co3 O16 173.3(2) 3_364 . ?
O8 Co3 O16 91.40(18) . . ?
O5 Co3 O16 93.97(17) 3_364 . ?
O4 Co3 O16 86.83(17) . . ?
O9 Co3 O16 90.09(17) 1_655 . ?
C7 O1 Co3 146.7(7) . 3_364 ?
O2' O2 C16 70.1(12) . . ?
O2 O2' C16 69.9(13) . . ?
C23 O3 Co2 123.5(4) . . ?
C23 O3 Co1 131.8(4) . . ?
Co2 O3 Co1 97.96(18) . . ?
C23 O4 Co3 145.4(5) . . ?
C27 O5 Co3 131.1(4) . 3_364 ?
C27 O6 Co1 133.9(4) . 3_264 ?
C28 O7 Co2 128.7(4) . . ?
C28 O8 Co3 127.4(4) . . ?
C31 O9 Co3 126.3(4) . 1_455 ?
C34 O11 Co1 134.4(4) . 4_575 ?
C34 O12 Co2 126.9(4) . 4_575 ?
C36 O13 Co1 126.7(4) . 4_675 ?
Co2 O15 Co1 93.14(17) . . ?
Co2 O15 H15C 113.0 . . ?
Co1 O15 H15C 113.0 . . ?
Co2 O15 H15D 113.1 . . ?
Co1 O15 H15D 113.1 . . ?
H15C O15 H15D 110.5 . . ?
Co2 O16 Co3 112.29(18) . . ?
Co2 O16 H16A 109.2 . . ?
Co3 O16 H16A 109.2 . . ?
Co2 O16 H16B 109.1 . . ?
Co3 O16 H16B 109.1 . . ?
H16A O16 H16B 107.9 . . ?
C1 N1 C5 115.3(7) . . ?
C1 N1 Co1 124.4(5) . . ?
C5 N1 Co1 118.7(5) . . ?
C7 N2 C6 121.4(7) . . ?
C7 N2 H2A 119.3 . . ?
C6 N2 H2A 119.3 . . ?
C16 N3 C17' 114.2(13) . . ?
C16 N3 C17 120.5(11) . . ?
C16 N3 H3B 119.4 . . ?
C17' N3 H3B 119.6 . . ?
C17 N3 H3B 119.5 . . ?
C22 N4 C21 117.7(8) . . ?
C22 N4 Co2 120.3(6) . 2_444 ?
C21 N4 Co2 121.6(6) . 2_444 ?
N1 C1 C2 124.7(8) . . ?
N1 C1 H1A 117.6 . . ?
C2 C1 H1A 117.6 . . ?
C3 C2 C1 117.5(8) . . ?
C3 C2 H2B 121.3 . . ?
C1 C2 H2B 121.3 . . ?
C2 C3 C4 121.2(8) . . ?
C2 C3 H3A 119.4 . . ?
C4 C3 H3A 119.4 . . ?
C5 C4 C3 116.5(8) . . ?
C5 C4 C6 119.2(8) . . ?
C3 C4 C6 124.0(8) . . ?
N1 C5 C4 124.7(8) . . ?
N1 C5 H5A 117.6 . . ?
C4 C5 H5A 117.6 . . ?
N2 C6 C4 114.9(8) . . ?
N2 C6 H6A 108.5 . . ?
C4 C6 H6A 108.5 . . ?
N2 C6 H6B 108.5 . . ?
C4 C6 H6B 108.5 . . ?
H6A C6 H6B 107.5 . . ?
O1 C7 N2 122.5(7) . . ?
O1 C7 C8' 119.4(10) . . ?
N2 C7 C8' 115.1(11) . . ?
O1 C7 C8 117.8(10) . . ?
N2 C7 C8 119.5(10) . . ?
C7 C8 C9 118.58(12) . . ?
C7 C8 H8A 107.7 . . ?
C9 C8 H8A 107.7 . . ?
C7 C8 H8B 107.7 . . ?
C9 C8 H8B 107.7 . . ?
H8A C8 H8B 107.1 . . ?
C8 C9 C10 118.57(12) . . ?
C8 C9 H9A 107.7 . . ?
C10 C9 H9A 107.7 . . ?
C8 C9 H9B 107.7 . . ?
C10 C9 H9B 107.7 . . ?
H9A C9 H9B 107.1 . . ?
C9 C10 C11 118.53(12) . . ?
C9 C10 H10A 107.7 . . ?
C11 C10 H10A 107.7 . . ?
C9 C10 H10B 107.7 . . ?
C11 C10 H10B 107.7 . . ?
H10A C10 H10B 107.1 . . ?
C12 C11 C10 118.55(12) . . ?
C12 C11 H11A 107.7 . . ?
C10 C11 H11A 107.7 . . ?
C12 C11 H11B 107.7 . . ?
C10 C11 H11B 107.7 . . ?
H11A C11 H11B 107.1 . . ?
C11 C12 C13 118.62(12) . . ?
C11 C12 H12A 107.7 . . ?
C13 C12 H12A 107.7 . . ?
C11 C12 H12B 107.7 . . ?
C13 C12 H12B 107.7 . . ?
H12A C12 H12B 107.1 . . ?
C14 C13 C12 118.60(12) . . ?
C14 C13 H13A 107.7 . . ?
C12 C13 H13A 107.7 . . ?
C14 C13 H13B 107.7 . . ?
C12 C13 H13B 107.7 . . ?
H13A C13 H13B 107.1 . . ?
C13 C14 C15 118.64(12) . . ?
C13 C14 H14A 107.7 . . ?
C15 C14 H14A 107.7 . . ?
C13 C14 H14B 107.7 . . ?
C15 C14 H14B 107.7 . . ?
H14A C14 H14B 107.1 . . ?
C14 C15 C16 118.58(12) . . ?
C14 C15 H15A 107.7 . . ?
C16 C15 H15A 107.7 . . ?
C14 C15 H15B 107.7 . . ?
C16 C15 H15B 107.7 . . ?
H15A C15 H15B 107.1 . . ?
C7 C8' C9' 118.60(12) . . ?
C7 C8' H8'A 107.7 . . ?
C9' C8' H8'A 107.7 . . ?
C7 C8' H8'B 107.7 . . ?
C9' C8' H8'B 107.7 . . ?
H8'A C8' H8'B 107.1 . . ?
C10' C9' C8' 118.61(12) . . ?
C10' C9' H9'A 107.7 . . ?
C8' C9' H9'A 107.7 . . ?
C10' C9' H9'B 107.7 . . ?
C8' C9' H9'B 107.7 . . ?
H9'A C9' H9'B 107.1 . . ?
C11' C10' C9' 118.64(12) . . ?
C11' C10' H10C 107.7 . . ?
C9' C10' H10C 107.7 . . ?
C11' C10' H10D 107.7 . . ?
C9' C10' H10D 107.7 . . ?
H10C C10' H10D 107.1 . . ?
C12' C11' C10' 118.68(12) . . ?
C12' C11' H11C 107.6 . . ?
C10' C11' H11C 107.6 . . ?
C12' C11' H11D 107.6 . . ?
C10' C11' H11D 107.6 . . ?
H11C C11' H11D 107.1 . . ?
C11' C12' C13' 118.65(12) . . ?
C11' C12' H12C 107.7 . . ?
C13' C12' H12C 107.7 . . ?
C11' C12' H12D 107.7 . . ?
C13' C12' H12D 107.7 . . ?
H12C C12' H12D 107.1 . . ?
C14' C13' C12' 118.63(12) . . ?
C14' C13' H13C 107.7 . . ?
C12' C13' H13C 107.7 . . ?
C14' C13' H13D 107.7 . . ?
C12' C13' H13D 107.7 . . ?
H13C C13' H13D 107.1 . . ?
C13' C14' C15' 118.65(12) . . ?
C13' C14' H14C 107.7 . . ?
C15' C14' H14C 107.7 . . ?
C13' C14' H14D 107.7 . . ?
C15' C14' H14D 107.7 . . ?
H14C C14' H14D 107.1 . . ?
C14' C15' C16 118.58(12) . . ?
C14' C15' H15E 107.7 . . ?
C16 C15' H15E 107.7 . . ?
C14' C15' H15F 107.7 . . ?
C16 C15' H15F 107.7 . . ?
H15E C15' H15F 107.1 . . ?
N3 C16 O2 119.1(9) . . ?
N3 C16 O2' 126.0(11) . . ?
O2 C16 O2' 40.1(7) . . ?
N3 C16 C15' 123.7(10) . . ?
O2 C16 C15' 112.0(12) . . ?
O2' C16 C15' 107.9(10) . . ?
N3 C16 C15 111.9(9) . . ?
O2 C16 C15 128.2(9) . . ?
O2' C16 C15 100.8(9) . . ?
C22 C18 C19' 118.4(15) . . ?
C22 C18 C19 114.9(14) . . ?
C22 C18 C17 119.8(12) . . ?
C19 C18 C17 116.1(16) . . ?
C22 C18 C17' 123.5(12) . . ?
C19' C18 C17' 111.8(16) . . ?
C18 C17 N3 105.1(15) . . ?
C18 C17 H17A 110.7 . . ?
N3 C17 H17A 110.7 . . ?
C18 C17 H17B 110.7 . . ?
N3 C17 H17B 110.7 . . ?
H17A C17 H17B 108.8 . . ?
C20 C19 C18 123(2) . . ?
C20 C19 H19A 118.7 . . ?
C18 C19 H19A 118.7 . . ?
C19 C20 C21 117(3) . . ?
C19 C20 H20A 121.5 . . ?
C21 C20 H20A 121.5 . . ?
N3 C17' C18 115.7(16) . . ?
N3 C17' H17C 108.3 . . ?
C18 C17' H17C 108.3 . . ?
N3 C17' H17D 108.3 . . ?
C18 C17' H17D 108.3 . . ?
H17C C17' H17D 107.4 . . ?
C18 C19' C20' 116(2) . . ?
C18 C19' H19B 121.8 . . ?
C20' C19' H19B 121.8 . . ?
C21 C20' C19' 118(2) . . ?
C21 C20' H20B 121.2 . . ?
C19' C20' H20B 121.2 . . ?
N4 C21 C20' 124.5(16) . . ?
N4 C21 C20 121.2(15) . . ?
N4 C21 H21A 117.0 . . ?
C20' C21 H21A 118.4 . . ?
C20 C21 H21A 116.9 . . ?
N4 C22 C18 123.5(10) . . ?
N4 C22 H22A 118.3 . . ?
C18 C22 H22A 118.3 . . ?
O4 C23 O3 125.1(6) . . ?
O4 C23 C24 115.4(6) . . ?
O3 C23 C24 119.5(5) . . ?
C25 C24 C26 118.5(6) . 3_264 ?
C25 C24 C23 118.3(6) . . ?
C26 C24 C23 123.0(6) 3_264 . ?
C26 C25 C24 122.5(6) . . ?
C26 C25 H25A 118.7 . . ?
C24 C25 H25A 118.7 . . ?
C25 C26 C24 118.9(6) . 3_264 ?
C25 C26 C27 117.8(6) . . ?
C24 C26 C27 123.2(6) 3_264 . ?
O5 C27 O6 124.4(6) . . ?
O5 C27 C26 115.7(6) . . ?
O6 C27 C26 119.8(6) . . ?
O8 C28 O7 125.4(6) . . ?
O8 C28 C29 118.7(5) . . ?
O7 C28 C29 115.8(5) . . ?
C37 C29 C30 119.7(6) . . ?
C37 C29 C28 118.4(5) . . ?
C30 C29 C28 121.5(5) . . ?
C32 C30 C29 118.1(5) . . ?
C32 C30 C31 118.2(5) . . ?
C29 C30 C31 123.6(5) . . ?
O9 C31 O10 126.0(6) . . ?
O9 C31 C30 117.7(6) . . ?
O10 C31 C30 116.2(6) . . ?
C33 C32 C30 122.6(6) . . ?
C33 C32 H32A 118.7 . . ?
C30 C32 H32A 118.7 . . ?
C32 C33 C35 118.9(5) . . ?
C32 C33 C34 118.5(5) . . ?
C35 C33 C34 122.6(5) . . ?
O11 C34 O12 125.9(6) . . ?
O11 C34 C33 117.4(5) . . ?
O12 C34 C33 116.6(5) . . ?
C37 C35 C33 118.6(5) . . ?
C37 C35 C36 117.7(5) . . ?
C33 C35 C36 123.4(5) . . ?
O14 C36 O13 125.6(6) . . ?
O14 C36 C35 118.4(6) . . ?
O13 C36 C35 115.7(6) . . ?
C35 C37 C29 122.1(5) . . ?
C35 C37 H37A 119.0 . . ?
C29 C37 H37A 119.0 . . ?
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 O11 2.045(4) 4_676 ?
Co1 O13 2.053(4) 4_576 ?
Co1 O6 2.059(4) 3_264 ?
Co1 N1 2.121(6) . ?
Co1 O3 2.147(4) . ?
Co1 O15 2.245(5) . ?
Co2 O12 2.019(4) 4_676 ?
Co2 O7 2.042(4) . ?
Co2 O3 2.116(4) . ?
Co2 O16 2.122(4) . ?
Co2 N4 2.129(6) 2_454 ?
Co2 O15 2.184(4) . ?
Co3 O1 2.052(6) 3_364 ?
Co3 O8 2.054(4) . ?
Co3 O5 2.069(5) 3_364 ?
Co3 O4 2.107(4) . ?
Co3 O9 2.120(4) 1_655 ?
Co3 O16 2.151(4) . ?
O1 C7 1.214(10) . ?
O2 O2' 0.895(15) . ?
O2 C16 1.306(15) . ?
O2' C16 1.308(15) . ?
O3 C23 1.279(8) . ?
O4 C23 1.237(7) . ?
O5 C27 1.236(7) . ?
O6 C27 1.264(8) . ?
O7 C28 1.268(7) . ?
O8 C28 1.239(7) . ?
O9 C31 1.239(8) . ?
O10 C31 1.272(8) . ?
O11 C34 1.252(7) . ?
O12 C34 1.263(7) . ?
O13 C36 1.261(8) . ?
O14 C36 1.252(8) . ?
O15 H15C 0.8499 . ?
O15 H15D 0.8500 . ?
O16 H16A 0.8500 . ?
O16 H16B 0.8498 . ?
N1 C1 1.320(10) . ?
N1 C5 1.367(9) . ?
N2 C7 1.317(11) . ?
N2 C6 1.440(11) . ?
N2 H2A 0.8600 . ?
N3 C16 1.268(12) . ?
N3 C17' 1.35(2) . ?
N3 C17 1.59(2) . ?
N3 H3B 0.9000 . ?
N4 C22 1.322(11) . ?
N4 C21 1.332(11) . ?
C1 C2 1.388(11) . ?
C1 H1A 0.9300 . ?
C2 C3 1.362(11) . ?
C2 H2B 0.9300 . ?
C3 C4 1.378(12) . ?
C3 H3A 0.9300 . ?
C4 C5 1.376(11) . ?
C4 C6 1.532(12) . ?
C5 H5A 0.9300 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 C8' 1.5000(10) . ?
C7 C8 1.5002(10) . ?
C8 C9 1.5002(10) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C10 1.5005(10) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C11 1.5006(10) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 C12 1.5001(10) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 C13 1.5002(10) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 C14 1.5000(10) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 C15 1.5000(10) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 C16 1.5004(10) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C8' C9' 1.5002(10) . ?
C8' H8'A 0.9700 . ?
C8' H8'B 0.9700 . ?
C9' C10' 1.5001(10) . ?
C9' H9'A 0.9700 . ?
C9' H9'B 0.9700 . ?
C10' C11' 1.4998(10) . ?
C10' H10C 0.9700 . ?
C10' H10D 0.9700 . ?
C11' C12' 1.4998(10) . ?
C11' H11C 0.9700 . ?
C11' H11D 0.9700 . ?
C12' C13' 1.5000(10) . ?
C12' H12C 0.9700 . ?
C12' H12D 0.9700 . ?
C13' C14' 1.4999(10) . ?
C13' H13C 0.9700 . ?
C13' H13D 0.9700 . ?
C14' C15' 1.5002(10) . ?
C14' H14C 0.9700 . ?
C14' H14D 0.9700 . ?
C15' C16 1.5002(10) . ?
C15' H15E 0.9700 . ?
C15' H15F 0.9700 . ?
C18 C22 1.376(13) . ?
C18 C19' 1.38(3) . ?
C18 C19 1.43(3) . ?
C18 C17 1.54(2) . ?
C18 C17' 1.58(3) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C19 C20 1.27(4) . ?
C19 H19A 0.9300 . ?
C20 C21 1.45(3) . ?
C20 H20A 0.9300 . ?
C17' H17C 0.9700 . ?
C17' H17D 0.9700 . ?
C19' C20' 1.47(4) . ?
C19' H19B 0.9300 . ?
C20' C21 1.33(3) . ?
C20' H20B 0.9300 . ?
C21 H21A 0.9599 . ?
C22 H22A 0.9300 . ?
C23 C24 1.498(9) . ?
C24 C25 1.382(9) . ?
C24 C26 1.406(9) 3_264 ?
C25 C26 1.374(9) . ?
C25 H25A 0.9300 . ?
C26 C27 1.506(9) . ?
C28 C29 1.502(8) . ?
C29 C37 1.394(8) . ?
C29 C30 1.401(8) . ?
C30 C32 1.390(9) . ?
C30 C31 1.506(8) . ?
C32 C33 1.389(8) . ?
C32 H32A 0.9300 . ?
C33 C35 1.413(8) . ?
C33 C34 1.496(8) . ?
C35 C37 1.380(8) . ?
C35 C36 1.507(8) . ?
C37 H37A 0.9300 . ?
