#------------------------------------------------------------------------------
#$Date: 2022-08-07 01:27:25 +0300 (Sun, 07 Aug 2022) $
#$Revision: 277149 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/52/7245275.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_7245275
loop_
_publ_author_name
'Kim, Gyeongwoo'
'Kim, Gyeongmin'
'Kim, Dongwon'
'Jung, Ok-Sang'
_publ_section_title
;
 Subtle metal(II) effects of 2D coordination networks on SCSC guest
 exchange
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D2CE00837H
_journal_year                    2022
_chemical_formula_sum            'C54 H57 Co N5 O21'
_chemical_formula_weight         1170.97
_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   geom
_atom_sites_solution_primary     dual
_audit_creation_method           SHELXL-2019/2
_audit_update_record
;
2022-06-15 deposited with the CCDC.	2022-08-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 115.30(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   20.952(4)
_cell_length_b                   12.383(3)
_cell_length_c                   23.012(5)
_cell_measurement_reflns_used    82705
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      33.417
_cell_measurement_theta_min      0.435
_cell_volume                     5398(2)
_computing_cell_refinement       'HKL3000sm (Otwinowski & Minor, 1997)'
_computing_data_collection       'PAL BL2D-SMDC Program (Shin et. al, 2016)'
_computing_data_reduction        'HKL3000sm (Otwinowski & Minor, 1997)'
_computing_structure_refinement  SHELXL
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.849
_diffrn_measurement_device_type  'Rayonix MX225HS CCD area detector'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.760
_diffrn_reflns_av_R_equivalents  0.0658
_diffrn_reflns_av_unetI/netI     0.0588
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.849
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            47857
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.849
_diffrn_reflns_theta_full        27.129
_diffrn_reflns_theta_max         33.378
_diffrn_reflns_theta_min         1.178
_diffrn_source                   'PLSII 2D bending magnet'
_exptl_absorpt_coefficient_mu    0.479
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.930
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'HKL3000sm Scalepack(Otwinowski et.al,2003)'
_exptl_crystal_colour            'pale purple'
_exptl_crystal_density_diffrn    1.441
_exptl_crystal_description       block
_exptl_crystal_F_000             2444
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.040
_refine_diff_density_max         1.446
_refine_diff_density_min         -0.843
_refine_diff_density_rms         0.114
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.160
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     814
_refine_ls_number_reflns         14551
_refine_ls_number_restraints     1457
_refine_ls_restrained_S_all      1.254
_refine_ls_R_factor_all          0.1446
_refine_ls_R_factor_gt           0.1024
_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)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3113
_refine_ls_wR_factor_ref         0.3424
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8054
_reflns_number_total             14551
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2ce00837h2.cif
_cod_data_source_block           CoNO3_dioxane_exchange
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7245275
_shelx_shelxl_version_number     2019/2
_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   0.932
_shelx_estimated_absorpt_t_max   0.981
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
C1 C 0.3692(2) 0.6747(3) 0.64431(19) 0.0548(9) Uani 1 1 d . U . . .
O1A O 0.4011(4) 0.2787(7) 0.6803(4) 0.208(3) Uani 1 1 d . U . . .
O1B O 0.7013(7) 1.0956(10) 0.7469(5) 0.259(4) Uani 1 1 d . U . . .
O1C O 0.2587(4) 0.8274(7) 0.7218(4) 0.196(3) Uani 1 1 d . U . . .
O1D O 0.5031(11) 0.496(2) 0.5586(12) 0.244(4) Uani 0.443(7) 1 d D U P A -1
O2D O 0.6410(11) 0.585(2) 0.6147(12) 0.240(4) Uani 0.443(7) 1 d D U P A -1
C1D C 0.5086(15) 0.609(2) 0.5735(18) 0.242(5) Uani 0.443(7) 1 d D U P A -1
H1DA H 0.477592 0.626517 0.593681 0.290 Uiso 0.443(7) 1 calc R U P A -1
H1DB H 0.492932 0.650433 0.533936 0.290 Uiso 0.443(7) 1 calc R U P A -1
C2D C 0.5834(15) 0.642(3) 0.6180(17) 0.236(5) Uani 0.443(7) 1 d D U P A -1
H2DA H 0.588714 0.718153 0.609986 0.284 Uiso 0.443(7) 1 calc R U P A -1
H2DB H 0.588404 0.637069 0.661746 0.284 Uiso 0.443(7) 1 calc R U P A -1
C3D C 0.6224(15) 0.482(2) 0.5830(17) 0.240(5) Uani 0.443(7) 1 d D U P A -1
H3DA H 0.663802 0.436409 0.600220 0.289 Uiso 0.443(7) 1 calc R U P A -1
H3DB H 0.610344 0.493324 0.537733 0.289 Uiso 0.443(7) 1 calc R U P A -1
C4D C 0.5619(16) 0.423(2) 0.5883(17) 0.238(5) Uani 0.443(7) 1 d D U P A -1
H4DA H 0.552673 0.354351 0.565478 0.286 Uiso 0.443(7) 1 calc R U P A -1
H4DB H 0.571777 0.409191 0.632900 0.286 Uiso 0.443(7) 1 calc R U P A -1
O3D O 0.5653(12) 0.5245(18) 0.5344(9) 0.242(4) Uani 0.557(7) 1 d D U P A -2
O4D O 0.5331(11) 0.5561(17) 0.6407(9) 0.240(4) Uani 0.557(7) 1 d D U P A -2
C5D C 0.5826(19) 0.6234(18) 0.5701(12) 0.239(4) Uani 0.557(7) 1 d D U P A -2
H5DA H 0.551529 0.678329 0.542206 0.287 Uiso 0.557(7) 1 calc R U P A -2
H5DB H 0.630074 0.642392 0.576482 0.287 Uiso 0.557(7) 1 calc R U P A -2
C6D C 0.5804(16) 0.635(2) 0.6342(12) 0.235(5) Uani 0.557(7) 1 d D U P A -2
H6DA H 0.627414 0.625472 0.668366 0.282 Uiso 0.557(7) 1 calc R U P A -2
H6DB H 0.564440 0.707318 0.638084 0.282 Uiso 0.557(7) 1 calc R U P A -2
C7D C 0.5747(16) 0.447(2) 0.6427(11) 0.245(5) Uani 0.557(7) 1 d D U P A -2
H7DA H 0.625166 0.454170 0.668281 0.295 Uiso 0.557(7) 1 calc R U P A -2
H7DB H 0.557196 0.386210 0.658540 0.295 Uiso 0.557(7) 1 calc R U P A -2
C8D C 0.5563(17) 0.4356(19) 0.5717(11) 0.242(5) Uani 0.557(7) 1 d D U P A -2
H8DA H 0.583540 0.375393 0.567413 0.290 Uiso 0.557(7) 1 calc R U P A -2
H8DB H 0.507051 0.414269 0.550715 0.290 Uiso 0.557(7) 1 calc R U P A -2
O1E O 0.5171(9) 0.9979(17) 0.9465(6) 0.198(5) Uani 0.476(10) 1 d D U P B 3
C1E C 0.5672(16) 1.010(3) 1.0229(17) 0.183(5) Uani 0.476(10) 1 d . U P B 3
H1E1 H 0.580778 0.938301 1.041120 0.219 Uiso 0.476(10) 1 calc R U P B 3
H1E2 H 0.609950 1.047751 1.028367 0.219 Uiso 0.476(10) 1 calc R U P B 3
C2E C 0.5414(11) 1.055(2) 1.0516(14) 0.178(5) Uani 0.476(10) 1 d . U P B 3
H2E1 H 0.526461 1.126219 1.032552 0.213 Uiso 0.476(10) 1 calc R U P B 3
H2E2 H 0.576784 1.066046 1.095313 0.213 Uiso 0.476(10) 1 calc R U P B 3
O2E O 0.5367(9) 0.9413(14) 1.0557(10) 0.193(5) Uani 0.524(10) 1 d . U P B 4
C3E C 0.5654(14) 0.955(2) 1.0074(15) 0.181(5) Uani 0.524(10) 1 d . U P B 4
H3EA H 0.549229 0.897103 0.975994 0.218 Uiso 0.524(10) 1 calc R U P B 4
H3EB H 0.616633 0.954227 1.028088 0.218 Uiso 0.524(10) 1 calc R U P B 4
C4E C 0.5352(12) 1.076(2) 0.9717(15) 0.183(5) Uani 0.524(10) 1 d . U P B 4
H4EA H 0.548659 1.133855 1.002951 0.220 Uiso 0.524(10) 1 calc R U P B 4
H4EB H 0.552211 1.091545 0.939500 0.220 Uiso 0.524(10) 1 calc R U P B 4
C1A C 0.4595(6) 0.3426(10) 0.7156(7) 0.209(4) Uani 1 1 d D U . . .
H1A1 H 0.451450 0.381666 0.748453 0.251 Uiso 1 1 calc R U . . .
H1A2 H 0.466492 0.394955 0.687542 0.251 Uiso 1 1 calc R U . . .
C1B C 0.7559(9) 1.1194(14) 0.7189(7) 0.220(4) Uani 1 1 d . U . . .
H1B1 H 0.801958 1.127868 0.754633 0.264 Uiso 1 1 calc R U . . .
H1B2 H 0.758183 1.056495 0.694765 0.264 Uiso 1 1 calc R U . . .
C1C C 0.3154(3) 0.8151(5) 0.7764(3) 0.0894(15) Uani 1 1 d D U . . .
H1C1 H 0.346879 0.765192 0.769070 0.107 Uiso 1 1 calc R U . . .
H1C2 H 0.301081 0.781496 0.807044 0.107 Uiso 1 1 calc R U . . .
C23 C 0.57495(18) 0.9848(3) 0.58875(16) 0.0441(7) Uani 1 1 d . U . . .
C24 C 0.6121(2) 0.8873(3) 0.6031(2) 0.0541(9) Uani 1 1 d . U . . .
H24 H 0.596287 0.829981 0.619596 0.065 Uiso 1 1 calc R U . . .
C25 C 0.6710(2) 0.8754(3) 0.5931(2) 0.0590(9) Uani 1 1 d . U . . .
H25 H 0.695492 0.810355 0.604477 0.071 Uiso 1 1 calc R U . . .
C26 C 0.66252(19) 1.0475(3) 0.55454(19) 0.0504(8) Uani 1 1 d . U . . .
H26 H 0.680123 1.102338 0.537894 0.060 Uiso 1 1 calc R U . . .
C27 C 0.4599(2) 0.6408(3) 0.82213(19) 0.0553(9) Uani 1 1 d . U . . .
C28 C 0.5080(2) 0.6825(3) 0.93248(19) 0.0523(8) Uani 1 1 d . U . . .
C29 C 0.5782(2) 0.6806(4) 0.9740(2) 0.0610(10) Uani 1 1 d . U . . .
H29 H 0.611951 0.696925 0.959143 0.073 Uiso 1 1 calc R U . . .
C30 C 0.5991(2) 0.6542(4) 1.0382(2) 0.0654(11) Uani 1 1 d . U . . .
H30 H 0.646885 0.652829 1.065935 0.078 Uiso 1 1 calc R U . . .
C31 C 0.5511(2) 0.6306(4) 1.0611(2) 0.0598(10) Uani 1 1 d . U . . .
H31 H 0.566145 0.613659 1.104314 0.072 Uiso 1 1 calc R U . . .
C32 C 0.47882(19) 0.6315(3) 1.01990(19) 0.0510(8) Uani 1 1 d . U . . .
C33 C 0.4558(2) 0.6596(3) 0.95433(18) 0.0495(8) Uani 1 1 d . U . . .
C34 C 0.3835(2) 0.6599(4) 0.9190(2) 0.0608(10) Uani 1 1 d D U . . .
H34 H 0.366390 0.678183 0.875774 0.073 Uiso 1 1 calc R U . . .
C35 C 0.3368(2) 0.6367(3) 0.9409(2) 0.0553(9) Uani 1 1 d . U . . .
H35 H 0.288952 0.641139 0.913595 0.066 Uiso 1 1 calc R U . . .
C36 C 0.4266(2) 0.6044(3) 1.04111(19) 0.0523(8) Uani 1 1 d . U . . .
H36 H 0.441542 0.584156 1.083847 0.063 Uiso 1 1 calc R U . . .
C2 C 0.40923(19) 0.7543(3) 0.63332(18) 0.0499(8) Uani 1 1 d . U . . .
H2 H 0.399148 0.775420 0.591511 0.060 Uiso 1 1 calc R U . . .
O2A O 0.5145(5) 0.2098(8) 0.7929(4) 0.205(3) Uani 1 1 d . U . . .
O2B O 0.7424(6) 1.2832(11) 0.7113(6) 0.261(4) Uani 1 1 d D U . . .
O2C O 0.3119(4) 0.9892(7) 0.8097(4) 0.194(3) Uani 1 1 d . U . . .
N2 N 0.69593(16) 0.9545(3) 0.56728(17) 0.0527(7) Uani 1 1 d . U . . .
C2A C 0.5239(6) 0.2734(10) 0.7466(7) 0.214(4) Uani 1 1 d D U . . .
H2A1 H 0.529435 0.227873 0.714725 0.257 Uiso 1 1 calc R U . . .
H2A2 H 0.565745 0.318093 0.766744 0.257 Uiso 1 1 calc R U . . .
C2B C 0.7429(8) 1.2123(13) 0.6780(6) 0.203(3) Uani 1 1 d . U . . .
H2B1 H 0.780145 1.221799 0.664019 0.243 Uiso 1 1 calc R U . . .
H2B2 H 0.697974 1.206366 0.640578 0.243 Uiso 1 1 calc R U . . .
C2C C 0.3539(5) 0.9098(7) 0.8048(5) 0.157(3) Uani 1 1 d D U . . .
H2C1 H 0.389946 0.892529 0.847332 0.188 Uiso 1 1 calc R U . . .
H2C2 H 0.377442 0.935473 0.779180 0.188 Uiso 1 1 calc R U . . .
O3 O 0.48043(13) 0.9190(2) 0.61263(11) 0.0491(6) Uani 1 1 d . U . . .
N3 N 0.35772(16) 0.6059(3) 1.00391(16) 0.0520(7) Uani 1 1 d . U . . .
C3A C 0.4571(6) 0.1456(11) 0.7605(7) 0.203(4) Uani 1 1 d . U . . .
H3AA H 0.449502 0.098362 0.790557 0.243 Uiso 1 1 calc R U . . .
H3AB H 0.465720 0.100850 0.729951 0.243 Uiso 1 1 calc R U . . .
C3B C 0.6897(8) 1.2936(12) 0.7366(7) 0.234(4) Uani 1 1 d D U . . .
H3B1 H 0.693453 1.362536 0.757901 0.281 Uiso 1 1 calc R U . . .
H3B2 H 0.642164 1.285242 0.703056 0.281 Uiso 1 1 calc R U . . .
C3C C 0.2551(5) 1.0134(7) 0.7525(5) 0.150(3) Uani 1 1 d D U . . .
H3C1 H 0.272176 1.048245 0.724065 0.179 Uiso 1 1 calc R U . . .
H3C2 H 0.224818 1.064392 0.760775 0.179 Uiso 1 1 calc R U . . .
O4 O 0.55309(17) 0.9403(3) 0.71745(14) 0.0697(9) Uani 1 1 d . U . . .
C3 C 0.46485(17) 0.8028(3) 0.68529(16) 0.0469(8) Uani 1 1 d . U . . .
N4 N 0.1366(2) -0.0244(4) 0.3578(3) 0.0798(11) Uani 1 1 d . U . . .
O7 O 0.14565(17) 0.0792(3) 0.36285(16) 0.0688(8) Uani 1 1 d . U . . .
O8 O 0.0976(2) -0.0659(4) 0.3082(3) 0.130(2) Uani 1 1 d . U . . .
O9 O 0.1727(2) -0.0752(3) 0.4096(2) 0.0884(11) Uani 1 1 d . U . . .
C4A C 0.3920(7) 0.2138(12) 0.7252(7) 0.213(4) Uani 1 1 d . U . . .
H4AA H 0.351320 0.167282 0.703668 0.255 Uiso 1 1 calc R U . . .
H4AB H 0.383216 0.258486 0.755610 0.255 Uiso 1 1 calc R U . . .
C4B C 0.7089(8) 1.2044(12) 0.7822(6) 0.211(4) Uani 1 1 d D U . . .
H4B1 H 0.678546 1.204588 0.804347 0.253 Uiso 1 1 calc R U . . .
H4B2 H 0.757245 1.213360 0.813999 0.253 Uiso 1 1 calc R U . . .
C4C C 0.2140(5) 0.9202(8) 0.7204(6) 0.187(4) Uani 1 1 d D U . . .
H4CA H 0.183769 0.938582 0.676116 0.225 Uiso 1 1 calc R U . . .
H4CB H 0.183900 0.899931 0.741067 0.225 Uiso 1 1 calc R U . . .
O5 O 0.48897(14) 0.7159(2) 0.86929(12) 0.0549(6) Uani 1 1 d . U . . .
C4 C 0.48012(18) 0.7691(3) 0.74752(17) 0.0490(8) Uani 1 1 d . U . . .
H4 H 0.515629 0.803135 0.782413 0.059 Uiso 1 1 calc R U . . .
N5 N 0.2999(3) -0.0294(4) 0.5796(3) 0.0815(12) Uani 1 1 d . U . . .
O6 O 0.4482(2) 0.5482(3) 0.83215(16) 0.0746(9) Uani 1 1 d . U . . .
C5 C 0.4419(2) 0.6840(3) 0.75758(18) 0.0522(8) Uani 1 1 d . U . . .
C6 C 0.3855(2) 0.6400(3) 0.7063(2) 0.0564(9) Uani 1 1 d . U . . .
H6 H 0.358195 0.586816 0.713254 0.068 Uiso 1 1 calc R U . . .
C7 C 0.3070(2) 0.6272(4) 0.5902(2) 0.0629(10) Uani 1 1 d . U . . .
C8 C 0.2589(2) 0.5859(3) 0.4807(2) 0.0541(9) Uani 1 1 d . U . . .
C9 C 0.2150(2) 0.6487(4) 0.4327(2) 0.0661(11) Uani 1 1 d . U . . .
H9 H 0.219651 0.723398 0.436062 0.079 Uiso 1 1 calc R U . . .
O10 O 0.30040(18) 0.0630(3) 0.55511(18) 0.0731(9) Uani 1 1 d . U . . .
C10 C 0.1622(3) 0.6023(4) 0.3774(3) 0.0769(13) Uani 1 1 d . U . . .
H10 H 0.133229 0.646002 0.343557 0.092 Uiso 1 1 calc R U . . .
O11 O 0.2646(3) -0.1018(4) 0.5477(3) 0.1190(16) Uani 1 1 d . U . . .
Co1 Co 0.22071(3) 0.07665(4) 0.46156(3) 0.0507(2) Uani 1 1 d . . . . .
O1 O 0.31342(14) 0.6332(2) 0.53426(13) 0.0568(6) Uani 1 1 d . U . . .
C11 C 0.1534(2) 0.4924(4) 0.3734(2) 0.0699(12) Uani 1 1 d . U . . .
H11 H 0.117134 0.461841 0.337568 0.084 Uiso 1 1 calc R U . . .
O12 O 0.3407(3) -0.0385(4) 0.6377(2) 0.1275(18) Uani 1 1 d . U . . .
C12 C 0.1988(2) 0.4263(3) 0.42317(19) 0.0536(9) Uani 1 1 d . U . . .
C13 C 0.25390(19) 0.4720(3) 0.47824(18) 0.0519(8) Uani 1 1 d . U . . .
C14 C 0.3001(2) 0.4014(3) 0.5254(2) 0.0601(10) Uani 1 1 d . U . . .
H14 H 0.336999 0.428797 0.562004 0.072 Uiso 1 1 calc R U . . .
C15 C 0.2905(2) 0.2930(3) 0.5173(2) 0.0622(10) Uani 1 1 d . U . . .
H15 H 0.322109 0.247751 0.548687 0.075 Uiso 1 1 calc R U . . .
C16 C 0.1931(2) 0.3121(3) 0.4212(2) 0.0569(9) Uani 1 1 d . U . . .
H16 H 0.155862 0.281292 0.386294 0.068 Uiso 1 1 calc R U . . .
C17 C 0.50437(19) 0.8937(3) 0.67592(17) 0.0491(8) Uani 1 1 d . U . . .
C18 C 0.51265(17) 1.0061(3) 0.59543(16) 0.0448(7) Uani 1 1 d . U . . .
C19 C 0.4799(2) 1.1024(3) 0.5815(2) 0.0553(9) Uani 1 1 d . U . . .
H19 H 0.438686 1.113157 0.586607 0.066 Uiso 1 1 calc R U . . .
C20 C 0.5084(2) 1.1868(3) 0.5590(2) 0.0600(10) Uani 1 1 d . U . . .
H20 H 0.486327 1.253949 0.550176 0.072 Uiso 1 1 calc R U . . .
C21 C 0.5676(2) 1.1711(3) 0.5502(2) 0.0548(9) Uani 1 1 d . U . . .
H21 H 0.585775 1.227108 0.534857 0.066 Uiso 1 1 calc R U . . .
C22 C 0.60185(18) 1.0699(3) 0.56432(17) 0.0444(7) Uani 1 1 d . U . . .
N1 N 0.23661(16) 0.2471(2) 0.46522(15) 0.0489(7) Uani 1 1 d . U . . .
O2 O 0.2567(2) 0.5894(3) 0.59485(17) 0.0911(12) Uani 1 1 d . U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0041 0.0020 '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 0.0079 0.0040 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0133 0.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3505 1.1058 '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
C6 C1 C2 120.4(4) . . ?
C6 C1 C7 118.8(4) . . ?
C2 C1 C7 120.8(4) . . ?
C4A O1A C1A 105.2(10) . . ?
C4B O1B C1B 97.1(10) . . ?
C1C O1C C4C 114.6(7) . . ?
C1D O1D C4D 122(3) . . ?
C2D O2D C3D 115(3) . . ?
O1D C1D C2D 112(2) . . ?
O1D C1D H1DA 109.1 . . ?
C2D C1D H1DA 109.1 . . ?
O1D C1D H1DB 109.1 . . ?
C2D C1D H1DB 109.1 . . ?
H1DA C1D H1DB 107.9 . . ?
O2D C2D C1D 119(3) . . ?
O2D C2D H2DA 107.6 . . ?
C1D C2D H2DA 107.6 . . ?
O2D C2D H2DB 107.6 . . ?
C1D C2D H2DB 107.6 . . ?
H2DA C2D H2DB 107.0 . . ?
O2D C3D C4D 117(3) . . ?
O2D C3D H3DA 108.2 . . ?
C4D C3D H3DA 108.2 . . ?
O2D C3D H3DB 108.2 . . ?
C4D C3D H3DB 108.2 . . ?
H3DA C3D H3DB 107.3 . . ?
O1D C4D C3D 103(2) . . ?
O1D C4D H4DA 111.2 . . ?
C3D C4D H4DA 111.2 . . ?
O1D C4D H4DB 111.2 . . ?
C3D C4D H4DB 111.2 . . ?
H4DA C4D H4DB 109.1 . . ?
C5D O3D C8D 112(2) . . ?
C6D O4D C7D 100.8(19) . . ?
O3D C5D C6D 123(2) . . ?
O3D C5D H5DA 106.7 . . ?
C6D C5D H5DA 106.7 . . ?
O3D C5D H5DB 106.7 . . ?
C6D C5D H5DB 106.7 . . ?
H5DA C5D H5DB 106.6 . . ?
O4D C6D C5D 110(2) . . ?
O4D C6D H6DA 109.6 . . ?
C5D C6D H6DA 109.6 . . ?
O4D C6D H6DB 109.6 . . ?
C5D C6D H6DB 109.6 . . ?
H6DA C6D H6DB 108.1 . . ?
C8D C7D O4D 99(2) . . ?
C8D C7D H7DA 111.9 . . ?
O4D C7D H7DA 111.9 . . ?
C8D C7D H7DB 111.9 . . ?
O4D C7D H7DB 111.9 . . ?
H7DA C7D H7DB 109.6 . . ?
O3D C8D C7D 122(2) . . ?
O3D C8D H8DA 106.8 . . ?
C7D C8D H8DA 106.8 . . ?
O3D C8D H8DB 106.8 . . ?
C7D C8D H8DB 106.8 . . ?
H8DA C8D H8DB 106.7 . . ?
C2E O1E C1E 100.3(18) 3_677 . ?
C2E C1E O1E 115(3) . . ?
C2E C1E H1E1 108.6 . . ?
O1E C1E H1E1 108.6 . . ?
C2E C1E H1E2 108.6 . . ?
O1E C1E H1E2 108.6 . . ?
H1E1 C1E H1E2 107.6 . . ?
C1E C2E H2E1 108.7 . . ?
O1E C2E H2E1 108.7 3_677 . ?
C1E C2E H2E2 108.7 . . ?
O1E C2E H2E2 108.7 3_677 . ?
H2E1 C2E H2E2 107.6 . . ?
C4E O2E C3E 113(2) 3_677 . ?
O2E C3E C4E 106.1(19) . . ?
O2E C3E H3EA 110.5 . . ?
C4E C3E H3EA 110.5 . . ?
O2E C3E H3EB 110.5 . . ?
C4E C3E H3EB 110.5 . . ?
H3EA C3E H3EB 108.7 . . ?
O2E C4E C3E 101(2) 3_677 . ?
O2E C4E H4EA 111.5 3_677 . ?
C3E C4E H4EA 111.5 . . ?
O2E C4E H4EB 111.5 3_677 . ?
C3E C4E H4EB 111.5 . . ?
H4EA C4E H4EB 109.3 . . ?
O1A C1A C2A 110.0(10) . . ?
O1A C1A H1A1 109.7 . . ?
C2A C1A H1A1 109.7 . . ?
O1A C1A H1A2 109.7 . . ?
C2A C1A H1A2 109.7 . . ?
H1A1 C1A H1A2 108.2 . . ?
C2B C1B O1B 117.1(13) . . ?
C2B C1B H1B1 108.0 . . ?
O1B C1B H1B1 108.0 . . ?
C2B C1B H1B2 108.0 . . ?
O1B C1B H1B2 108.0 . . ?
H1B1 C1B H1B2 107.3 . . ?
O1C C1C C2C 116.6(7) . . ?
O1C C1C H1C1 108.1 . . ?
C2C C1C H1C1 108.1 . . ?
O1C C1C H1C2 108.1 . . ?
C2C C1C H1C2 108.1 . . ?
H1C1 C1C H1C2 107.3 . . ?
C24 C23 C18 125.9(3) . . ?
C24 C23 C22 117.4(3) . . ?
C18 C23 C22 116.7(3) . . ?
C25 C24 C23 120.6(3) . . ?
C25 C24 H24 119.7 . . ?
C23 C24 H24 119.7 . . ?
C24 C25 N2 122.9(4) . . ?
C24 C25 H25 118.6 . . ?
N2 C25 H25 118.6 . . ?
N2 C26 C22 124.6(3) . . ?
N2 C26 H26 117.7 . . ?
C22 C26 H26 117.7 . . ?
O6 C27 O5 123.5(4) . . ?
O6 C27 C5 123.4(4) . . ?
O5 C27 C5 113.1(3) . . ?
C29 C28 O5 118.4(3) . . ?
C29 C28 C33 120.8(4) . . ?
O5 C28 C33 120.6(3) . . ?
C28 C29 C30 120.2(4) . . ?
C28 C29 H29 119.9 . . ?
C30 C29 H29 119.9 . . ?
C31 C30 C29 121.1(4) . . ?
C31 C30 H30 119.4 . . ?
C29 C30 H30 119.4 . . ?
C30 C31 C32 120.2(4) . . ?
C30 C31 H31 119.9 . . ?
C32 C31 H31 119.9 . . ?
C31 C32 C36 122.4(4) . . ?
C31 C32 C33 119.9(3) . . ?
C36 C32 C33 117.7(3) . . ?
C34 C33 C28 127.7(4) . . ?
C34 C33 C32 114.6(3) . . ?
C28 C33 C32 117.7(3) . . ?
C35 C34 C33 125.9(4) . . ?
C35 C34 H34 117.1 . . ?
C33 C34 H34 117.1 . . ?
C34 C35 N3 120.8(4) . . ?
C34 C35 H35 119.6 . . ?
N3 C35 H35 119.6 . . ?
N3 C36 C32 124.2(4) . . ?
N3 C36 H36 117.9 . . ?
C32 C36 H36 117.9 . . ?
C1 C2 C3 119.8(3) . . ?
C1 C2 H2 120.1 . . ?
C3 C2 H2 120.1 . . ?
C3A O2A C2A 106.7(10) . . ?
C2B O2B C3B 123.3(14) . . ?
C2C O2C C3C 113.9(8) . . ?
C26 N2 C25 117.5(3) . . ?
C26 N2 Co1 120.9(2) . 3_666 ?
C25 N2 Co1 121.3(3) . 3_666 ?
O2A C2A C1A 106.9(12) . . ?
O2A C2A H2A1 110.3 . . ?
C1A C2A H2A1 110.3 . . ?
O2A C2A H2A2 110.3 . . ?
C1A C2A H2A2 110.3 . . ?
H2A1 C2A H2A2 108.6 . . ?
O2B C2B C1B 103.0(12) . . ?
O2B C2B H2B1 111.2 . . ?
C1B C2B H2B1 111.2 . . ?
O2B C2B H2B2 111.2 . . ?
C1B C2B H2B2 111.2 . . ?
H2B1 C2B H2B2 109.1 . . ?
O2C C2C C1C 112.1(8) . . ?
O2C C2C H2C1 109.2 . . ?
C1C C2C H2C1 109.2 . . ?
O2C C2C H2C2 109.2 . . ?
C1C C2C H2C2 109.2 . . ?
H2C1 C2C H2C2 107.9 . . ?
C17 O3 C18 118.3(3) . . ?
C36 N3 C35 116.9(3) . . ?
C36 N3 Co1 123.7(3) . 2_556 ?
C35 N3 Co1 119.2(2) . 2_556 ?
O2A C3A C4A 110.5(11) . . ?
O2A C3A H3AA 109.6 . . ?
C4A C3A H3AA 109.6 . . ?
O2A C3A H3AB 109.6 . . ?
C4A C3A H3AB 109.6 . . ?
H3AA C3A H3AB 108.1 . . ?
C4B C3B O2B 101.4(10) . . ?
C4B C3B H3B1 111.5 . . ?
O2B C3B H3B1 111.5 . . ?
C4B C3B H3B2 111.5 . . ?
O2B C3B H3B2 111.5 . . ?
H3B1 C3B H3B2 109.3 . . ?
O2C C3C C4C 113.4(8) . . ?
O2C C3C H3C1 108.9 . . ?
C4C C3C H3C1 108.9 . . ?
O2C C3C H3C2 108.9 . . ?
C4C C3C H3C2 108.9 . . ?
H3C1 C3C H3C2 107.7 . . ?
C4 C3 C2 119.5(3) . . ?
C4 C3 C17 119.0(3) . . ?
C2 C3 C17 121.3(3) . . ?
O8 N4 O9 124.8(6) . . ?
O8 N4 O7 121.7(6) . . ?
O9 N4 O7 113.5(4) . . ?
N4 O7 Co1 95.4(3) . . ?
N4 O9 Co1 92.1(3) . . ?
O1A C4A C3A 110.1(12) . . ?
O1A C4A H4AA 109.6 . . ?
C3A C4A H4AA 109.6 . . ?
O1A C4A H4AB 109.6 . . ?
C3A C4A H4AB 109.6 . . ?
H4AA C4A H4AB 108.2 . . ?
C3B C4B O1B 110.4(11) . . ?
C3B C4B H4B1 109.6 . . ?
O1B C4B H4B1 109.6 . . ?
C3B C4B H4B2 109.6 . . ?
O1B C4B H4B2 109.6 . . ?
H4B1 C4B H4B2 108.1 . . ?
C3C C4C O1C 112.2(8) . . ?
C3C C4C H4CA 109.2 . . ?
O1C C4C H4CA 109.2 . . ?
C3C C4C H4CB 109.2 . . ?
O1C C4C H4CB 109.2 . . ?
H4CA C4C H4CB 107.9 . . ?
C27 O5 C28 117.4(3) . . ?
C3 C4 C5 119.9(3) . . ?
C3 C4 H4 120.0 . . ?
C5 C4 H4 120.0 . . ?
O11 N5 O12 123.4(6) . . ?
O11 N5 O10 121.5(6) . . ?
O12 N5 O10 115.0(6) . . ?
C6 C5 C4 119.9(3) . . ?
C6 C5 C27 118.5(3) . . ?
C4 C5 C27 121.6(4) . . ?
C5 C6 C1 120.2(4) . . ?
C5 C6 H6 119.9 . . ?
C1 C6 H6 119.9 . . ?
O2 C7 O1 123.8(4) . . ?
O2 C7 C1 124.8(4) . . ?
O1 C7 C1 111.5(3) . . ?
C9 C8 O1 119.7(4) . . ?
C9 C8 C13 122.1(4) . . ?
O1 C8 C13 118.1(3) . . ?
C8 C9 C10 120.4(4) . . ?
C8 C9 H9 119.8 . . ?
C10 C9 H9 119.8 . . ?
N5 O10 Co1 111.9(4) . . ?
C11 C10 C9 119.9(4) . . ?
C11 C10 H10 120.0 . . ?
C9 C10 H10 120.0 . . ?
O10 Co1 N1 89.83(13) . . ?
O10 Co1 N3 91.92(13) . 2_546 ?
N1 Co1 N3 87.09(12) . 2_546 ?
O10 Co1 O7 173.93(12) . . ?
N1 Co1 O7 93.38(12) . . ?
N3 Co1 O7 93.38(13) 2_546 . ?
O10 Co1 N2 84.65(13) . 3_666 ?
N1 Co1 N2 93.20(12) . 3_666 ?
N3 Co1 N2 176.55(13) 2_546 3_666 ?
O7 Co1 N2 90.03(13) . 3_666 ?
O10 Co1 O9 117.59(17) . . ?
N1 Co1 O9 152.23(16) . . ?
N3 Co1 O9 95.74(13) 2_546 . ?
O7 Co1 O9 58.91(16) . . ?
N2 Co1 O9 85.60(13) 3_666 . ?
C7 O1 C8 115.9(3) . . ?
C10 C11 C12 120.0(4) . . ?
C10 C11 H11 120.0 . . ?
C12 C11 H11 120.0 . . ?
C11 C12 C13 120.5(4) . . ?
C11 C12 C16 122.6(4) . . ?
C13 C12 C16 116.9(3) . . ?
C14 C13 C8 125.0(4) . . ?
C14 C13 C12 118.0(4) . . ?
C8 C13 C12 116.9(4) . . ?
C15 C14 C13 119.7(4) . . ?
C15 C14 H14 120.1 . . ?
C13 C14 H14 120.1 . . ?
C14 C15 N1 123.3(4) . . ?
C14 C15 H15 118.4 . . ?
N1 C15 H15 118.4 . . ?
N1 C16 C12 124.6(4) . . ?
N1 C16 H16 117.7 . . ?
C12 C16 H16 117.7 . . ?
O4 C17 O3 122.6(3) . . ?
O4 C17 C3 126.2(3) . . ?
O3 C17 C3 111.2(3) . . ?
C19 C18 C23 122.9(3) . . ?
C19 C18 O3 119.1(3) . . ?
C23 C18 O3 117.7(3) . . ?
C18 C19 C20 119.6(4) . . ?
C18 C19 H19 120.2 . . ?
C20 C19 H19 120.2 . . ?
C21 C20 C19 120.5(4) . . ?
C21 C20 H20 119.7 . . ?
C19 C20 H20 119.7 . . ?
C20 C21 C22 120.1(4) . . ?
C20 C21 H21 120.0 . . ?
C22 C21 H21 120.0 . . ?
C21 C22 C26 122.9(3) . . ?
C21 C22 C23 120.1(3) . . ?
C26 C22 C23 117.0(3) . . ?
C16 N1 C15 117.5(3) . . ?
C16 N1 Co1 122.2(3) . . ?
C15 N1 Co1 120.1(3) . . ?
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
C1 C6 1.385(6) . ?
C1 C2 1.386(5) . ?
C1 C7 1.486(6) . ?
O1A C4A 1.384(14) . ?
O1A C1A 1.390(13) . ?
O1B C4B 1.546(15) . ?
O1B C1B 1.561(15) . ?
O1C C1C 1.317(8) . ?
O1C C4C 1.475(11) . ?
O1D C1D 1.432(10) . ?
O1D C4D 1.450(10) . ?
O2D C2D 1.429(10) . ?
O2D C3D 1.435(10) . ?
C1D C2D 1.518(10) . ?
C1D H1DA 0.9700 . ?
C1D H1DB 0.9700 . ?
C2D H2DA 0.9700 . ?
C2D H2DB 0.9700 . ?
C3D C4D 1.518(10) . ?
C3D H3DA 0.9700 . ?
C3D H3DB 0.9700 . ?
C4D H4DA 0.9700 . ?
C4D H4DB 0.9700 . ?
O3D C5D 1.432(10) . ?
O3D C8D 1.458(10) . ?
O4D C6D 1.446(10) . ?
O4D C7D 1.60(3) . ?
C5D C6D 1.504(10) . ?
C5D H5DA 0.9700 . ?
C5D H5DB 0.9700 . ?
C6D H6DA 0.9700 . ?
C6D H6DB 0.9700 . ?
C7D C8D 1.514(10) . ?
C7D H7DA 0.9700 . ?
C7D H7DB 0.9700 . ?
C8D H8DA 0.9700 . ?
C8D H8DB 0.9700 . ?
O1E C2E 1.409(10) 3_677 ?
O1E C1E 1.62(4) . ?
C1E C2E 1.16(3) . ?
C1E H1E1 0.9700 . ?
C1E H1E2 0.9700 . ?
C2E H2E1 0.9700 . ?
C2E H2E2 0.9700 . ?
O2E C4E 1.38(3) 3_677 ?
O2E C3E 1.48(3) . ?
C3E C4E 1.69(4) . ?
C3E H3EA 0.9700 . ?
C3E H3EB 0.9700 . ?
C4E H4EA 0.9700 . ?
C4E H4EB 0.9700 . ?
C1A C2A 1.497(9) . ?
C1A H1A1 0.9700 . ?
C1A H1A2 0.9700 . ?
C1B C2B 1.437(18) . ?
C1B H1B1 0.9700 . ?
C1B H1B2 0.9700 . ?
C1C C2C 1.416(8) . ?
C1C H1C1 0.9700 . ?
C1C H1C2 0.9700 . ?
C23 C24 1.398(5) . ?
C23 C18 1.403(5) . ?
C23 C22 1.420(5) . ?
C24 C25 1.357(5) . ?
C24 H24 0.9300 . ?
C25 N2 1.360(5) . ?
C25 H25 0.9300 . ?
C26 N2 1.314(5) . ?
C26 C22 1.410(5) . ?
C26 H26 0.9300 . ?
C27 O6 1.215(5) . ?
C27 O5 1.359(5) . ?
C27 C5 1.469(5) . ?
C28 C29 1.369(6) . ?
C28 O5 1.396(4) . ?
C28 C33 1.414(5) . ?
C29 C30 1.389(6) . ?
C29 H29 0.9300 . ?
C30 C31 1.350(6) . ?
C30 H30 0.9300 . ?
C31 C32 1.402(5) . ?
C31 H31 0.9300 . ?
C32 C36 1.416(5) . ?
C32 C33 1.417(5) . ?
C33 C34 1.380(5) . ?
C34 C35 1.310(6) . ?
C34 H34 0.9300 . ?
C35 N3 1.377(5) . ?
C35 H35 0.9300 . ?
C36 N3 1.327(5) . ?
C36 H36 0.9300 . ?
C2 C3 1.399(5) . ?
C2 H2 0.9300 . ?
O2A C3A 1.367(13) . ?
O2A C2A 1.406(15) . ?
O2B C2B 1.169(15) . ?
O2B C3B 1.458(8) . ?
O2C C2C 1.356(10) . ?
O2C C3C 1.379(10) . ?
N2 Co1 2.152(3) 3_666 ?
C2A H2A1 0.9700 . ?
C2A H2A2 0.9700 . ?
C2B H2B1 0.9700 . ?
C2B H2B2 0.9700 . ?
C2C H2C1 0.9700 . ?
C2C H2C2 0.9700 . ?
O3 C17 1.359(4) . ?
O3 C18 1.415(4) . ?
N3 Co1 2.140(3) 2_556 ?
C3A C4A 1.512(15) . ?
C3A H3AA 0.9700 . ?
C3A H3AB 0.9700 . ?
C3B C4B 1.456(9) . ?
C3B H3B1 0.9700 . ?
C3B H3B2 0.9700 . ?
C3C C4C 1.441(8) . ?
C3C H3C1 0.9700 . ?
C3C H3C2 0.9700 . ?
O4 C17 1.206(5) . ?
C3 C4 1.391(5) . ?
C3 C17 1.467(5) . ?
N4 O8 1.200(6) . ?
N4 O9 1.273(6) . ?
N4 O7 1.294(5) . ?
O7 Co1 2.140(3) . ?
O9 Co1 2.224(4) . ?
C4A H4AA 0.9700 . ?
C4A H4AB 0.9700 . ?
C4B H4B1 0.9700 . ?
C4B H4B2 0.9700 . ?
C4C H4CA 0.9700 . ?
C4C H4CB 0.9700 . ?
C4 C5 1.401(5) . ?
C4 H4 0.9300 . ?
N5 O11 1.194(7) . ?
N5 O12 1.247(6) . ?
N5 O10 1.277(5) . ?
C5 C6 1.377(6) . ?
C6 H6 0.9300 . ?
C7 O2 1.197(5) . ?
C7 O1 1.353(5) . ?
C8 C9 1.343(6) . ?
C8 O1 1.401(5) . ?
C8 C13 1.413(5) . ?
C9 C10 1.403(7) . ?
C9 H9 0.9300 . ?
O10 Co1 2.093(4) . ?
C10 C11 1.370(7) . ?
C10 H10 0.9300 . ?
Co1 N1 2.133(3) . ?
C11 C12 1.399(6) . ?
C11 H11 0.9300 . ?
C12 C13 1.417(5) . ?
C12 C16 1.418(6) . ?
C13 C14 1.409(6) . ?
C14 C15 1.357(6) . ?
C14 H14 0.9300 . ?
C15 N1 1.371(5) . ?
C15 H15 0.9300 . ?
C16 N1 1.310(5) . ?
C16 H16 0.9300 . ?
C18 C19 1.345(5) . ?
C19 C20 1.406(6) . ?
C19 H19 0.9300 . ?
C20 C21 1.355(6) . ?
C20 H20 0.9300 . ?
C21 C22 1.411(5) . ?
C21 H21 0.9300 . ?
