#------------------------------------------------------------------------------
#$Date: 2022-08-07 01:27:25 +0300 (Sun, 07 Aug 2022) $
#$Revision: 277149 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/52/7245272.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_7245272
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            'C56 H61 Co N5 O17'
_chemical_formula_weight         1135.02
_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                 114.95(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   20.773(4)
_cell_length_b                   12.132(2)
_cell_length_c                   22.870(5)
_cell_measurement_reflns_used    107239
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      33.749
_cell_measurement_theta_min      0.401
_cell_volume                     5226(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-2019/2 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rayonix MX225HS CCD area detector'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.700
_diffrn_reflns_av_R_equivalents  0.0577
_diffrn_reflns_av_unetI/netI     0.0438
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            38337
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        24.835
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_min         1.714
_diffrn_source                   'PLSII 2D bending magnet'
_exptl_absorpt_coefficient_mu    0.390
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.963
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'HKL3000sm Scalepack(Otwinowski et.al,2003)'
_exptl_crystal_colour            'pale red'
_exptl_crystal_density_diffrn    1.443
_exptl_crystal_description       block
_exptl_crystal_F_000             2380
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.080
_refine_diff_density_max         0.849
_refine_diff_density_min         -0.660
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     933
_refine_ls_number_reflns         10726
_refine_ls_number_restraints     1915
_refine_ls_restrained_S_all      24.039
_refine_ls_R_factor_all          0.0883
_refine_ls_R_factor_gt           0.0734
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1730P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2278
_refine_ls_wR_factor_ref         0.2406
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7983
_reflns_number_total             10726
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2ce00837h2.cif
_cod_data_source_block           CoNO3_THF
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7245272
_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   0.926
_shelx_estimated_absorpt_t_max   0.969
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 0.22092(2) 0.08127(3) 0.45913(2) 0.04747(18) Uani 1 1 d . . . . .
O1 O 0.31967(11) 0.64429(17) 0.53653(10) 0.0527(5) Uani 1 1 d . U . . .
O1B O 0.4237(4) 0.3185(7) 0.6643(3) 0.215(3) Uani 1 1 d D U . . .
N1 N 0.24056(13) 0.2532(2) 0.46188(12) 0.0494(5) Uani 1 1 d . U . . .
C1 C 0.37456(16) 0.6844(3) 0.64726(14) 0.0505(7) Uani 1 1 d . U . . .
C1B C 0.4927(5) 0.3286(12) 0.7135(5) 0.238(5) Uani 1 1 d D U . . .
H1B1 H 0.502096 0.404084 0.728808 0.285 Uiso 1 1 calc R U . . .
H1B2 H 0.527763 0.306651 0.698160 0.285 Uiso 1 1 calc R U . . .
O2 O 0.26571(16) 0.5864(3) 0.59862(13) 0.0847(9) Uani 1 1 d . U . . .
N2 N 0.69371(13) 0.9575(2) 0.56675(13) 0.0527(6) Uani 1 1 d . U . . .
C2 C 0.41146(14) 0.7711(2) 0.63655(13) 0.0460(6) Uani 1 1 d . U . . .
H2 H 0.401372 0.792633 0.594560 0.055 Uiso 1 1 calc R U . . .
C2B C 0.4947(5) 0.2523(10) 0.7669(5) 0.232(5) Uani 1 1 d D U . . .
H2B1 H 0.519955 0.184991 0.766936 0.279 Uiso 1 1 calc R U . . .
H2B2 H 0.518745 0.287797 0.808513 0.279 Uiso 1 1 calc R U . . .
O3 O 0.47709(10) 0.94450(18) 0.61416(9) 0.0475(5) Uani 1 1 d . U . . .
N3 N 0.35932(13) 0.6153(2) 1.00753(12) 0.0488(5) Uani 1 1 d . U . . .
C3 C 0.46365(14) 0.8263(2) 0.68823(13) 0.0434(6) Uani 1 1 d . U . . .
C3B C 0.4191(5) 0.2270(11) 0.7539(4) 0.246(5) Uani 1 1 d D U . . .
H3B1 H 0.408482 0.251095 0.789252 0.295 Uiso 1 1 calc R U . . .
H3B2 H 0.409437 0.148676 0.746931 0.295 Uiso 1 1 calc R U . . .
O4 O 0.54801(13) 0.9730(2) 0.71893(10) 0.0728(7) Uani 1 1 d . U . . .
N4 N 0.13720(15) -0.0208(2) 0.35484(15) 0.0616(7) Uani 1 1 d . U . . .
C4 C 0.48015(14) 0.7918(2) 0.75122(12) 0.0452(6) Uani 1 1 d . U . . .
H4 H 0.513741 0.829587 0.786162 0.054 Uiso 1 1 calc R U . . .
C4B C 0.3761(4) 0.2935(10) 0.6918(4) 0.226(4) Uani 1 1 d D U . . .
H4B1 H 0.336544 0.250190 0.662118 0.272 Uiso 1 1 calc R U . . .
H4B2 H 0.357654 0.360645 0.702055 0.272 Uiso 1 1 calc R U . . .
O5 O 0.49332(11) 0.72937(18) 0.87397(9) 0.0534(5) Uani 1 1 d . U . . .
N5 N 0.293(3) -0.011(3) 0.5765(16) 0.072(5) Uani 0.187(18) 1 d D U P A 7
O10 O 0.3401(15) 0.006(3) 0.6329(13) 0.097(5) Uani 0.187(18) 1 d D U P A 7
O11 O 0.302(2) 0.088(3) 0.5648(18) 0.074(4) Uani 0.187(18) 1 d D U P A 7
O12 O 0.2473(11) -0.062(2) 0.5287(12) 0.076(4) Uani 0.187(18) 1 d D U P A 7
N5' N 0.2949(6) -0.0263(7) 0.5816(3) 0.0676(16) Uani 0.813(18) 1 d . U P A 8
O10' O 0.3278(5) -0.0301(7) 0.6413(2) 0.109(2) Uani 0.813(18) 1 d . U P A 8
O11' O 0.2978(4) 0.0623(5) 0.5524(3) 0.0624(14) Uani 0.813(18) 1 d . U P A 8
O12' O 0.2641(3) -0.1054(6) 0.5509(3) 0.0805(16) Uani 0.813(18) 1 d . U P A 8
C5 C 0.44549(15) 0.6999(2) 0.76095(13) 0.0492(6) Uani 1 1 d . U . . .
O6 O 0.45465(16) 0.55974(19) 0.83670(12) 0.0702(7) Uani 1 1 d . U . . .
C6 C 0.39247(17) 0.6481(3) 0.70991(15) 0.0541(7) Uani 1 1 d . U . . .
H6 H 0.368542 0.588644 0.717230 0.065 Uiso 1 1 calc R U . . .
O7 O 0.09975(19) -0.0661(3) 0.30583(17) 0.1077(12) Uani 1 1 d . U . . .
C7 C 0.31401(18) 0.6331(3) 0.59399(15) 0.0584(8) Uani 1 1 d . U . . .
O8 O 0.14663(13) 0.08237(18) 0.35891(12) 0.0618(6) Uani 1 1 d . U . . .
C8 C 0.26560(15) 0.5977(2) 0.48265(14) 0.0493(7) Uani 1 1 d . U . . .
O9 O 0.17127(15) -0.0711(2) 0.40816(15) 0.0727(7) Uani 1 1 d . U . . .
C9 C 0.22142(18) 0.6639(3) 0.43500(17) 0.0602(8) Uani 1 1 d . U . . .
H9 H 0.226171 0.740066 0.439266 0.072 Uiso 1 1 calc R U . . .
C10 C 0.1686(2) 0.6179(3) 0.37930(19) 0.0743(11) Uani 1 1 d . U . . .
H10 H 0.139016 0.663872 0.346383 0.089 Uiso 1 1 calc R U . . .
C11 C 0.15991(18) 0.5064(3) 0.37274(17) 0.0666(9) Uani 1 1 d . U . . .
H11 H 0.123884 0.476691 0.336022 0.080 Uiso 1 1 calc R U . . .
C12 C 0.20562(16) 0.4367(2) 0.42167(14) 0.0500(7) Uani 1 1 d . U . . .
C13 C 0.26055(14) 0.4816(2) 0.47690(13) 0.0470(6) Uani 1 1 d . U . . .
C14 C 0.30718(17) 0.4072(3) 0.52283(16) 0.0580(8) Uani 1 1 d D U . . .
H14 H 0.345645 0.433744 0.558839 0.070 Uiso 1 1 calc R U . . .
C15 C 0.29578(17) 0.2976(3) 0.51433(17) 0.0624(8) Uani 1 1 d . U . . .
H15 H 0.326718 0.250052 0.545396 0.075 Uiso 1 1 calc R U . . .
C16 C 0.19830(15) 0.3203(2) 0.41789(14) 0.0487(6) Uani 1 1 d . U . . .
H16 H 0.161289 0.290215 0.382036 0.058 Uiso 1 1 calc R U . . .
C17 C 0.50121(15) 0.9214(2) 0.67777(13) 0.0468(6) Uani 1 1 d . U . . .
C18 C 0.51005(14) 1.0273(2) 0.59434(12) 0.0434(6) Uani 1 1 d . U . . .
C19 C 0.47882(16) 1.1271(3) 0.57788(15) 0.0554(7) Uani 1 1 d D U . . .
H19 H 0.438242 1.142829 0.583952 0.066 Uiso 1 1 calc R U . . .
C20 C 0.50787(18) 1.2075(3) 0.55147(16) 0.0613(8) Uani 1 1 d . U . . .
H20 H 0.486213 1.276192 0.540258 0.074 Uiso 1 1 calc R U . . .
C21 C 0.56732(17) 1.1860(2) 0.54212(16) 0.0546(7) Uani 1 1 d . U . . .
H21 H 0.585753 1.239098 0.524111 0.066 Uiso 1 1 calc R U . . .
C22 C 0.60069(15) 1.0816(2) 0.56017(14) 0.0445(6) Uani 1 1 d . U . . .
C23 C 0.57218(14) 1.0012(2) 0.58703(12) 0.0420(6) Uani 1 1 d . U . . .
C24 C 0.60749(17) 0.8989(2) 0.60406(15) 0.0521(7) Uani 1 1 d . U . . .
H24 H 0.590466 0.843873 0.622137 0.063 Uiso 1 1 calc R U . . .
C25 C 0.66656(18) 0.8813(3) 0.59388(17) 0.0572(7) Uani 1 1 d . U . . .
H25 H 0.689600 0.813796 0.606066 0.069 Uiso 1 1 calc R U . . .
C26 C 0.66125(15) 1.0538(2) 0.55054(14) 0.0477(6) Uani 1 1 d . U . . .
H26 H 0.679422 1.105928 0.531750 0.057 Uiso 1 1 calc R U . . .
C27 C 0.46420(17) 0.6537(3) 0.82660(14) 0.0521(7) Uani 1 1 d . U . . .
C28 C 0.51210(16) 0.6945(2) 0.93759(13) 0.0475(6) Uani 1 1 d . U . . .
C29 C 0.58203(16) 0.6868(3) 0.97786(15) 0.0529(7) Uani 1 1 d . U . . .
H29 H 0.616117 0.703084 0.962793 0.063 Uiso 1 1 calc R U . . .
C30 C 0.60303(16) 0.6546(3) 1.04204(16) 0.0572(7) Uani 1 1 d . U . . .
H30 H 0.651082 0.650995 1.069607 0.069 Uiso 1 1 calc R U . . .
C31 C 0.55386(15) 0.6284(3) 1.06454(14) 0.0505(7) Uani 1 1 d . U . . .
H31 H 0.568344 0.605956 1.107098 0.061 Uiso 1 1 calc R U . . .
C32 C 0.48131(15) 0.6352(2) 1.02341(13) 0.0452(6) Uani 1 1 d . U . . .
C33 C 0.45901(15) 0.6697(2) 0.95856(13) 0.0458(6) Uani 1 1 d . U . . .
C34 C 0.38512(16) 0.6788(3) 0.92027(15) 0.0546(7) Uani 1 1 d D U . . .
H34 H 0.368200 0.703635 0.877937 0.066 Uiso 1 1 calc R U . . .
C35 C 0.33929(16) 0.6509(3) 0.94581(15) 0.0546(7) Uani 1 1 d . U . . .
H35 H 0.290954 0.656327 0.919507 0.066 Uiso 1 1 calc R U . . .
C36 C 0.42809(15) 0.6077(2) 1.04430(14) 0.0467(6) Uani 1 1 d . U . . .
H36 H 0.442452 0.582679 1.086379 0.056 Uiso 1 1 calc R U . . .
O1C O 0.5829(15) 0.528(3) 0.5573(14) 0.426(9) Uani 0.632(13) 1 d D U P B 3
C1C C 0.5120(15) 0.5740(9) 0.5339(6) 0.421(10) Uani 0.632(13) 1 d D U P B 3
H1C1 H 0.479316 0.540578 0.493802 0.505 Uiso 0.632(13) 1 calc R U P B 3
H1C2 H 0.511493 0.653509 0.529438 0.505 Uiso 0.632(13) 1 calc R U P B 3
C2C C 0.4983(14) 0.537(3) 0.5917(8) 0.417(9) Uani 0.632(13) 1 d D U P B 3
H2C1 H 0.496268 0.457456 0.594086 0.501 Uiso 0.632(13) 1 calc R U P B 3
H2C2 H 0.454623 0.568434 0.590237 0.501 Uiso 0.632(13) 1 calc R U P B 3
C3C C 0.5637(16) 0.584(3) 0.6482(6) 0.418(10) Uani 0.632(13) 1 d D U P B 3
H3C1 H 0.577860 0.538218 0.686312 0.502 Uiso 0.632(13) 1 calc R U P B 3
H3C2 H 0.555404 0.658737 0.658666 0.502 Uiso 0.632(13) 1 calc R U P B 3
C4C C 0.6190(13) 0.581(3) 0.6198(16) 0.415(10) Uani 0.632(13) 1 d D U P B 3
H4C1 H 0.633793 0.655118 0.614957 0.498 Uiso 0.632(13) 1 calc R U P B 3
H4C2 H 0.660459 0.539112 0.647323 0.498 Uiso 0.632(13) 1 calc R U P B 3
O2C O 0.511(2) 0.500(3) 0.635(2) 0.417(10) Uani 0.368(13) 1 d D U P B 4
C5C C 0.572(3) 0.562(5) 0.573(2) 0.418(9) Uani 0.368(13) 1 d D U P B 4
H5C1 H 0.543616 0.538396 0.529473 0.501 Uiso 0.368(13) 1 calc R U P B 4
H5C2 H 0.604029 0.620431 0.572952 0.501 Uiso 0.368(13) 1 calc R U P B 4
C7C C 0.526(3) 0.599(3) 0.607(3) 0.415(10) Uani 0.368(13) 1 d D U P B 4
H7C1 H 0.550980 0.652408 0.640529 0.498 Uiso 0.368(13) 1 calc R U P B 4
H7C2 H 0.482282 0.632167 0.576277 0.498 Uiso 0.368(13) 1 calc R U P B 4
C8C C 0.558(3) 0.411(3) 0.634(3) 0.420(11) Uani 0.368(13) 1 d D U P B 4
H8C1 H 0.531243 0.356177 0.601816 0.503 Uiso 0.368(13) 1 calc R U P B 4
H8C2 H 0.580013 0.376500 0.675475 0.503 Uiso 0.368(13) 1 calc R U P B 4
C6C C 0.614(2) 0.466(5) 0.616(3) 0.415(10) Uani 0.368(13) 1 d D U P B 4
H6C1 H 0.653877 0.491166 0.653714 0.497 Uiso 0.368(13) 1 calc R U P B 4
H6C2 H 0.629939 0.415156 0.591941 0.497 Uiso 0.368(13) 1 calc R U P B 4
O1D O 0.3137(5) 0.8086(10) 0.7808(6) 0.109(3) Uani 0.445(9) 1 d D U P C 5
C1D C 0.2384(6) 0.8140(13) 0.7606(7) 0.177(5) Uani 0.445(9) 1 d D U P C 5
H1D1 H 0.227084 0.807178 0.797486 0.213 Uiso 0.445(9) 1 calc R U P C 5
H1D2 H 0.214904 0.754969 0.730532 0.213 Uiso 0.445(9) 1 calc R U P C 5
C2D C 0.2145(6) 0.9263(14) 0.7281(11) 0.150(6) Uani 0.445(9) 1 d D U P C 5
H2D1 H 0.206622 0.923944 0.683218 0.180 Uiso 0.445(9) 1 calc R U P C 5
H2D2 H 0.171356 0.950876 0.730797 0.180 Uiso 0.445(9) 1 calc R U P C 5
C3D C 0.2771(9) 1.0002(11) 0.7675(14) 0.130(4) Uani 0.445(9) 1 d D U P C 5
H3D1 H 0.271525 1.032560 0.803854 0.157 Uiso 0.445(9) 1 calc R U P C 5
H3D2 H 0.283000 1.058618 0.741160 0.157 Uiso 0.445(9) 1 calc R U P C 5
C4D C 0.3396(6) 0.9192(10) 0.7898(8) 0.128(4) Uani 0.445(9) 1 d D U P C 5
H4D1 H 0.367421 0.931301 0.765335 0.154 Uiso 0.445(9) 1 calc R U P C 5
H4D2 H 0.370167 0.931600 0.835058 0.154 Uiso 0.445(9) 1 calc R U P C 5
O2D O 0.2537(5) 0.8271(7) 0.7210(4) 0.134(3) Uani 0.555(9) 1 d . U P C 6
C5D C 0.2891(9) 0.8017(15) 0.7854(8) 0.123(4) Uani 0.555(9) 1 d . U P C 6
H5D1 H 0.333161 0.763642 0.793696 0.148 Uiso 0.555(9) 1 calc R U P C 6
H5D2 H 0.260073 0.754746 0.798911 0.148 Uiso 0.555(9) 1 calc R U P C 6
C6D C 0.3028(11) 0.9024(14) 0.8187(8) 0.168(5) Uani 0.555(9) 1 d . U P C 6
H6D1 H 0.276618 0.906381 0.845118 0.201 Uiso 0.555(9) 1 calc R U P C 6
H6D2 H 0.353035 0.908800 0.846619 0.201 Uiso 0.555(9) 1 calc R U P C 6
C7D C 0.2830(11) 0.9822(16) 0.7762(13) 0.149(5) Uani 0.555(9) 1 d . U P C 6
H7D1 H 0.322833 1.006072 0.767681 0.179 Uiso 0.555(9) 1 calc R U P C 6
H7D2 H 0.266412 1.044615 0.792490 0.179 Uiso 0.555(9) 1 calc R U P C 6
C8D C 0.2259(8) 0.9411(13) 0.7168(8) 0.122(3) Uani 0.555(9) 1 d . U P C 6
H8D1 H 0.223445 0.979900 0.678830 0.146 Uiso 0.555(9) 1 calc R U P C 6
H8D2 H 0.180025 0.943010 0.718454 0.146 Uiso 0.555(9) 1 calc R U P C 6
O1A O 0.1837(7) 0.2132(12) 0.2384(7) 0.240(5) Uani 0.623(7) 1 d D U P D 1
C1A C 0.2111(11) 0.3051(15) 0.2816(9) 0.191(4) Uani 0.623(7) 1 d D U P D 1
H1A1 H 0.252322 0.283115 0.320024 0.229 Uiso 0.623(7) 1 calc R U P D 1
H1A2 H 0.175293 0.333435 0.294470 0.229 Uiso 0.623(7) 1 calc R U P D 1
C2A C 0.2314(12) 0.3928(12) 0.2439(11) 0.221(5) Uani 0.623(7) 1 d D U P D 1
H2A1 H 0.190425 0.428855 0.211061 0.265 Uiso 0.623(7) 1 calc R U P D 1
H2A2 H 0.264310 0.447243 0.271711 0.265 Uiso 0.623(7) 1 calc R U P D 1
C3A C 0.2663(11) 0.3120(17) 0.2162(11) 0.208(5) Uani 0.623(7) 1 d D U P D 1
H3A1 H 0.316899 0.308768 0.243155 0.249 Uiso 0.623(7) 1 calc R U P D 1
H3A2 H 0.259203 0.335056 0.173289 0.249 Uiso 0.623(7) 1 calc R U P D 1
C4A C 0.2322(12) 0.1966(17) 0.2132(10) 0.207(5) Uani 0.623(7) 1 d . U P D 1
H4AA H 0.209019 0.170554 0.169049 0.248 Uiso 0.623(7) 1 calc R U P D 1
H4AB H 0.267778 0.143283 0.238593 0.248 Uiso 0.623(7) 1 calc R U P D 1
O2A O 0.3023(10) 0.3116(18) 0.3022(8) 0.217(5) Uani 0.377(7) 1 d D U P D 2
C5A C 0.2949(14) 0.240(2) 0.2488(12) 0.213(6) Uani 0.377(7) 1 d D U P D 2
H5A1 H 0.290437 0.163607 0.259200 0.255 Uiso 0.377(7) 1 calc R U P D 2
H5A2 H 0.335796 0.246696 0.238924 0.255 Uiso 0.377(7) 1 calc R U P D 2
C6A C 0.2476(15) 0.394(2) 0.2822(14) 0.222(6) Uani 0.377(7) 1 d D U P D 2
H6A1 H 0.262564 0.460389 0.268167 0.266 Uiso 0.377(7) 1 calc R U P D 2
H6A2 H 0.233616 0.411384 0.316549 0.266 Uiso 0.377(7) 1 calc R U P D 2
C7A C 0.2274(15) 0.279(3) 0.1919(8) 0.222(6) Uani 0.377(7) 1 d D U P D 2
H7A1 H 0.238330 0.329295 0.164466 0.266 Uiso 0.377(7) 1 calc R U P D 2
H7A2 H 0.200597 0.216874 0.166172 0.266 Uiso 0.377(7) 1 calc R U P D 2
C8A C 0.1872(11) 0.336(3) 0.2259(13) 0.213(6) Uani 0.377(7) 1 d D U P D 2
H8A1 H 0.162611 0.283776 0.241115 0.255 Uiso 0.377(7) 1 calc R U P D 2
H8A2 H 0.153367 0.389407 0.197745 0.255 Uiso 0.377(7) 1 calc R U P D 2
O1E O 0.5489(15) 1.077(2) 0.9476(12) 0.366(9) Uani 0.667(9) 1 d D U P E -1
C1E C 0.5898(16) 1.009(3) 1.0026(15) 0.341(11) Uani 0.667(9) 1 d D U P E -1
H1E1 H 0.632526 1.046522 1.031568 0.409 Uiso 0.667(9) 1 calc R U P E -1
H1E2 H 0.603102 0.940177 0.988862 0.409 Uiso 0.667(9) 1 calc R U P E -1
C2E C 0.540(3) 0.987(4) 1.036(2) 0.307(10) Uani 0.667(9) 1 d D U P E -1
H2E1 H 0.549541 0.914965 1.056552 0.368 Uiso 0.667(9) 1 calc R U P E -1
H2E2 H 0.545937 1.042845 1.067986 0.368 Uiso 0.667(9) 1 calc R U P E -1
C3E C 0.466(2) 0.992(4) 0.980(3) 0.334(10) Uani 0.667(9) 1 d D U P E -1
H3E1 H 0.454966 0.925069 0.954007 0.401 Uiso 0.667(9) 1 calc R U P E -1
H3E2 H 0.429465 1.005465 0.994776 0.401 Uiso 0.667(9) 1 calc R U P E -1
C4E C 0.4780(16) 1.090(3) 0.9444(19) 0.370(10) Uani 0.667(9) 1 d D U P E -1
H4E1 H 0.442979 1.091288 0.899887 0.444 Uiso 0.667(9) 1 calc R U P E -1
H4E2 H 0.474482 1.158621 0.964886 0.444 Uiso 0.667(9) 1 calc R U P E -1
O1F O 0.485(3) 1.000(3) 0.930(2) 0.362(10) Uani 0.333(9) 1 d D U P E -2
C1F C 0.535(3) 0.993(2) 0.901(3) 0.379(12) Uani 0.333(9) 1 d D U P E -2
H1F1 H 0.515099 0.949579 0.861240 0.454 Uiso 0.333(9) 1 calc R U P E -2
H1F2 H 0.578837 0.958196 0.930148 0.454 Uiso 0.333(9) 1 calc R U P E -2
C2F C 0.548(2) 1.112(2) 0.886(3) 0.375(11) Uani 0.333(9) 1 d D U P E -2
H2F1 H 0.585502 1.146475 0.923535 0.450 Uiso 0.333(9) 1 calc R U P E -2
H2F2 H 0.561122 1.115764 0.850037 0.450 Uiso 0.333(9) 1 calc R U P E -2
C3F C 0.476(2) 1.166(3) 0.870(3) 0.380(12) Uani 0.333(9) 1 d D U P E -2
H3F1 H 0.454352 1.189268 0.825351 0.456 Uiso 0.333(9) 1 calc R U P E -2
H3F2 H 0.480839 1.228264 0.897743 0.456 Uiso 0.333(9) 1 calc R U P E -2
C4F C 0.4343(18) 1.072(4) 0.882(3) 0.378(12) Uani 0.333(9) 1 d D U P E -2
H4F1 H 0.401613 1.101521 0.898778 0.453 Uiso 0.333(9) 1 calc R U P E -2
H4F2 H 0.407290 1.032149 0.842919 0.453 Uiso 0.333(9) 1 calc R U P E -2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0064 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0110 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3496 0.9547 '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 N1 91.36(17) . . ?
N1 Co1 N2 93.01(10) . 3_666 ?
O11' Co1 N3 91.9(3) . 2_546 ?
N1 Co1 N3 88.21(9) . 2_546 ?
N2 Co1 N3 175.51(10) 3_666 2_546 ?
O11' Co1 O8 172.6(2) . . ?
N1 Co1 O8 93.89(9) . . ?
N2 Co1 O8 90.71(10) 3_666 . ?
N3 Co1 O8 93.53(10) 2_546 . ?
O11' Co1 O9 116.04(18) . . ?
N1 Co1 O9 152.20(10) . . ?
N2 Co1 O9 85.81(10) 3_666 . ?
N3 Co1 O9 95.13(10) 2_546 . ?
O8 Co1 O9 58.39(10) . . ?
N1 Co1 O12 138.4(5) . . ?
N2 Co1 O12 92.4(5) 3_666 . ?
N3 Co1 O12 83.8(5) 2_546 . ?
O8 Co1 O12 127.2(5) . . ?
O9 Co1 O12 69.3(5) . . ?
N1 Co1 O11 83.6(9) . . ?
N2 Co1 O11 88.5(10) 3_666 . ?
N3 Co1 O11 87.4(10) 2_546 . ?
O8 Co1 O11 177.3(10) . . ?
O9 Co1 O11 124.1(9) . . ?
O12 Co1 O11 55.4(9) . . ?
C7 O1 C8 116.4(2) . . ?
C1B O1B C4B 109.3(6) . . ?
C16 N1 C15 118.1(3) . . ?
C16 N1 Co1 122.2(2) . . ?
C15 N1 Co1 119.4(2) . . ?
C2 C1 C6 119.7(3) . . ?
C2 C1 C7 121.3(3) . . ?
C6 C1 C7 118.9(3) . . ?
O1B C1B C2B 105.3(7) . . ?
O1B C1B H1B1 110.7 . . ?
C2B C1B H1B1 110.7 . . ?
O1B C1B H1B2 110.7 . . ?
C2B C1B H1B2 110.7 . . ?
H1B1 C1B H1B2 108.8 . . ?
C26 N2 C25 117.9(2) . . ?
C26 N2 Co1 119.98(19) . 3_666 ?
C25 N2 Co1 121.8(2) . 3_666 ?
C1 C2 C3 120.4(3) . . ?
C1 C2 H2 119.8 . . ?
C3 C2 H2 119.8 . . ?
C3B C2B C1B 107.1(6) . . ?
C3B C2B H2B1 110.3 . . ?
C1B C2B H2B1 110.3 . . ?
C3B C2B H2B2 110.3 . . ?
C1B C2B H2B2 110.3 . . ?
H2B1 C2B H2B2 108.6 . . ?
C17 O3 C18 119.2(2) . . ?
C36 N3 C35 117.2(2) . . ?
C36 N3 Co1 123.67(19) . 2_556 ?
C35 N3 Co1 119.05(19) . 2_556 ?
C2 C3 C4 119.7(2) . . ?
C2 C3 C17 121.1(2) . . ?
C4 C3 C17 119.2(2) . . ?
C2B C3B C4B 103.1(6) . . ?
C2B C3B H3B1 111.1 . . ?
C4B C3B H3B1 111.1 . . ?
C2B C3B H3B2 111.1 . . ?
C4B C3B H3B2 111.1 . . ?
H3B1 C3B H3B2 109.1 . . ?
O7 N4 O8 122.9(4) . . ?
O7 N4 O9 123.7(3) . . ?
O8 N4 O9 113.4(3) . . ?
C5 C4 C3 119.0(3) . . ?
C5 C4 H4 120.5 . . ?
C3 C4 H4 120.5 . . ?
O1B C4B C3B 106.2(5) . . ?
O1B C4B H4B1 110.5 . . ?
C3B C4B H4B1 110.5 . . ?
O1B C4B H4B2 110.5 . . ?
C3B C4B H4B2 110.5 . . ?
H4B1 C4B H4B2 108.7 . . ?
C27 O5 C28 117.4(2) . . ?
O11 N5 O10 87(3) . . ?
O11 N5 O12 114(3) . . ?
O10 N5 O12 159(4) . . ?
N5 O10 O11 46.5(15) . . ?
N5 O11 O10 46.9(15) . . ?
N5 O11 Co1 95(3) . . ?
O10 O11 Co1 142(2) . . ?
N5 O12 Co1 95.8(19) . . ?
O12' N5' O10' 121.5(9) . . ?
O12' N5' O11' 119.7(6) . . ?
O10' N5' O11' 118.7(7) . . ?
N5' O11' Co1 116.5(5) . . ?
C6 C5 C4 120.9(3) . . ?
C6 C5 C27 117.3(3) . . ?
C4 C5 C27 121.9(3) . . ?
C5 C6 C1 120.0(3) . . ?
C5 C6 H6 120.0 . . ?
C1 C6 H6 120.0 . . ?
O2 C7 O1 123.0(3) . . ?
O2 C7 C1 125.7(3) . . ?
O1 C7 C1 111.2(2) . . ?
N4 O8 Co1 95.2(2) . . ?
C9 C8 O1 119.5(3) . . ?
C9 C8 C13 121.2(3) . . ?
O1 C8 C13 119.2(3) . . ?
N4 O9 Co1 92.94(18) . . ?
C8 C9 C10 120.1(3) . . ?
C8 C9 H9 120.0 . . ?
C10 C9 H9 120.0 . . ?
C11 C10 C9 120.8(3) . . ?
C11 C10 H10 119.6 . . ?
C9 C10 H10 119.6 . . ?
C10 C11 C12 119.7(3) . . ?
C10 C11 H11 120.1 . . ?
C12 C11 H11 120.1 . . ?
C11 C12 C13 120.2(3) . . ?
C11 C12 C16 122.1(3) . . ?
C13 C12 C16 117.7(3) . . ?
C12 C13 C14 117.6(3) . . ?
C12 C13 C8 118.0(3) . . ?
C14 C13 C8 124.5(3) . . ?
C15 C14 C13 119.9(3) . . ?
C15 C14 H14 120.1 . . ?
C13 C14 H14 120.1 . . ?
C14 C15 N1 122.9(3) . . ?
C14 C15 H15 118.5 . . ?
N1 C15 H15 118.5 . . ?
N1 C16 C12 123.7(3) . . ?
N1 C16 H16 118.2 . . ?
C12 C16 H16 118.2 . . ?
O4 C17 O3 122.9(2) . . ?
O4 C17 C3 126.2(2) . . ?
O3 C17 C3 110.9(2) . . ?
C19 C18 O3 119.5(2) . . ?
C19 C18 C23 121.7(3) . . ?
O3 C18 C23 118.5(3) . . ?
C18 C19 C20 119.9(3) . . ?
C18 C19 H19 120.1 . . ?
C20 C19 H19 120.1 . . ?
C21 C20 C19 120.9(3) . . ?
C21 C20 H20 119.5 . . ?
C19 C20 H20 119.5 . . ?
C20 C21 C22 119.3(3) . . ?
C20 C21 H21 120.4 . . ?
C22 C21 H21 120.4 . . ?
C26 C22 C23 118.0(2) . . ?
C26 C22 C21 121.9(3) . . ?
C23 C22 C21 120.1(3) . . ?
C18 C23 C22 118.1(3) . . ?
C18 C23 C24 124.2(2) . . ?
C22 C23 C24 117.7(2) . . ?
C25 C24 C23 119.5(3) . . ?
C25 C24 H24 120.2 . . ?
C23 C24 H24 120.2 . . ?
C24 C25 N2 123.3(3) . . ?
C24 C25 H25 118.3 . . ?
N2 C25 H25 118.3 . . ?
N2 C26 C22 123.6(3) . . ?
N2 C26 H26 118.2 . . ?
C22 C26 H26 118.2 . . ?
O6 C27 O5 123.2(3) . . ?
O6 C27 C5 123.9(3) . . ?
O5 C27 C5 112.9(3) . . ?
C29 C28 O5 118.3(2) . . ?
C29 C28 C33 121.5(3) . . ?
O5 C28 C33 120.2(3) . . ?
C28 C29 C30 120.2(3) . . ?
C28 C29 H29 119.9 . . ?
C30 C29 H29 119.9 . . ?
C31 C30 C29 120.7(3) . . ?
C31 C30 H30 119.7 . . ?
C29 C30 H30 119.7 . . ?
C30 C31 C32 119.9(3) . . ?
C30 C31 H31 120.1 . . ?
C32 C31 H31 120.1 . . ?
C31 C32 C36 122.0(3) . . ?
C31 C32 C33 120.2(3) . . ?
C36 C32 C33 117.7(3) . . ?
C28 C33 C34 125.0(3) . . ?
C28 C33 C32 117.5(3) . . ?
C34 C33 C32 117.5(2) . . ?
C35 C34 C33 119.4(3) . . ?
C35 C34 H34 120.3 . . ?
C33 C34 H34 120.3 . . ?
C34 C35 N3 124.3(3) . . ?
C34 C35 H35 117.9 . . ?
N3 C35 H35 117.9 . . ?
N3 C36 C32 123.9(3) . . ?
N3 C36 H36 118.1 . . ?
C32 C36 H36 118.1 . . ?
C1C O1C C4C 102.4(18) . . ?
O1C C1C C2C 95.7(10) . . ?
O1C C1C H1C1 112.6 . . ?
C2C C1C H1C1 112.6 . . ?
O1C C1C H1C2 112.6 . . ?
C2C C1C H1C2 112.6 . . ?
H1C1 C1C H1C2 110.1 . . ?
C1C C2C C3C 101.3(4) . . ?
C1C C2C H2C1 111.5 . . ?
C3C C2C H2C1 111.5 . . ?
C1C C2C H2C2 111.5 . . ?
C3C C2C H2C2 111.5 . . ?
H2C1 C2C H2C2 109.3 . . ?
C2C C3C C4C 100.9(4) . . ?
C2C C3C H3C1 111.6 . . ?
C4C C3C H3C1 111.6 . . ?
C2C C3C H3C2 111.6 . . ?
C4C C3C H3C2 111.6 . . ?
H3C1 C3C H3C2 109.4 . . ?
O1C C4C C3C 104.9(6) . . ?
O1C C4C H4C1 110.8 . . ?
C3C C4C H4C1 110.8 . . ?
O1C C4C H4C2 110.8 . . ?
C3C C4C H4C2 110.8 . . ?
H4C1 C4C H4C2 108.8 . . ?
C8C O2C C7C 109.9(7) . . ?
C6C C5C C7C 102.1(5) . . ?
C6C C5C H5C1 111.4 . . ?
C7C C5C H5C1 111.4 . . ?
C6C C5C H5C2 111.4 . . ?
C7C C5C H5C2 111.4 . . ?
H5C1 C5C H5C2 109.2 . . ?
O2C C7C C5C 105.5(6) . . ?
O2C C7C H7C1 110.6 . . ?
C5C C7C H7C1 110.6 . . ?
O2C C7C H7C2 110.6 . . ?
C5C C7C H7C2 110.6 . . ?
H7C1 C7C H7C2 108.8 . . ?
O2C C8C C6C 105.9(10) . . ?
O2C C8C H8C1 110.5 . . ?
C6C C8C H8C1 110.5 . . ?
O2C C8C H8C2 110.5 . . ?
C6C C8C H8C2 110.5 . . ?
H8C1 C8C H8C2 108.7 . . ?
C5C C6C C8C 102.2(5) . . ?
C5C C6C H6C1 111.3 . . ?
C8C C6C H6C1 111.3 . . ?
C5C C6C H6C2 111.3 . . ?
C8C C6C H6C2 111.3 . . ?
H6C1 C6C H6C2 109.2 . . ?
C4D O1D C1D 107.3(6) . . ?
O1D C1D C2D 106.5(7) . . ?
O1D C1D H1D1 110.4 . . ?
C2D C1D H1D1 110.4 . . ?
O1D C1D H1D2 110.4 . . ?
C2D C1D H1D2 110.4 . . ?
H1D1 C1D H1D2 108.6 . . ?
C3D C2D C1D 102.5(6) . . ?
C3D C2D H2D1 111.3 . . ?
C1D C2D H2D1 111.3 . . ?
C3D C2D H2D2 111.3 . . ?
C1D C2D H2D2 111.3 . . ?
H2D1 C2D H2D2 109.2 . . ?
C2D C3D C4D 102.2(7) . . ?
C2D C3D H3D1 111.3 . . ?
C4D C3D H3D1 111.3 . . ?
C2D C3D H3D2 111.3 . . ?
C4D C3D H3D2 111.3 . . ?
H3D1 C3D H3D2 109.2 . . ?
O1D C4D C3D 109.8(6) . . ?
O1D C4D H4D1 109.7 . . ?
C3D C4D H4D1 109.7 . . ?
O1D C4D H4D2 109.7 . . ?
C3D C4D H4D2 109.7 . . ?
H4D1 C4D H4D2 108.2 . . ?
C5D O2D C8D 107.1(12) . . ?
O2D C5D C6D 106.3(13) . . ?
O2D C5D H5D1 110.5 . . ?
C6D C5D H5D1 110.5 . . ?
O2D C5D H5D2 110.5 . . ?
C6D C5D H5D2 110.5 . . ?
H5D1 C5D H5D2 108.7 . . ?
C7D C6D C5D 108.2(18) . . ?
C7D C6D H6D1 110.1 . . ?
C5D C6D H6D1 110.1 . . ?
C7D C6D H6D2 110.1 . . ?
C5D C6D H6D2 110.1 . . ?
H6D1 C6D H6D2 108.4 . . ?
C6D C7D C8D 108.3(17) . . ?
C6D C7D H7D1 110.0 . . ?
C8D C7D H7D1 110.0 . . ?
C6D C7D H7D2 110.0 . . ?
C8D C7D H7D2 110.0 . . ?
H7D1 C7D H7D2 108.4 . . ?
C7D C8D O2D 96.7(11) . . ?
C7D C8D H8D1 112.4 . . ?
O2D C8D H8D1 112.4 . . ?
C7D C8D H8D2 112.4 . . ?
O2D C8D H8D2 112.4 . . ?
H8D1 C8D H8D2 110.0 . . ?
C4A O1A C1A 104.8(14) . . ?
O1A C1A C2A 105.8(11) . . ?
O1A C1A H1A1 110.6 . . ?
C2A C1A H1A1 110.6 . . ?
O1A C1A H1A2 110.6 . . ?
C2A C1A H1A2 110.6 . . ?
H1A1 C1A H1A2 108.7 . . ?
C3A C2A C1A 94.6(13) . . ?
C3A C2A H2A1 112.8 . . ?
C1A C2A H2A1 112.8 . . ?
C3A C2A H2A2 112.8 . . ?
C1A C2A H2A2 112.8 . . ?
H2A1 C2A H2A2 110.3 . . ?
C2A C3A C4A 108.2(15) . . ?
C2A C3A H3A1 110.1 . . ?
C4A C3A H3A1 110.1 . . ?
C2A C3A H3A2 110.1 . . ?
C4A C3A H3A2 110.1 . . ?
H3A1 C3A H3A2 108.4 . . ?
O1A C4A C3A 104.5(17) . . ?
O1A C4A H4AA 110.8 . . ?
C3A C4A H4AA 110.8 . . ?
O1A C4A H4AB 110.8 . . ?
C3A C4A H4AB 110.8 . . ?
H4AA C4A H4AB 108.9 . . ?
C6A O2A C5A 111.0(8) . . ?
O2A C5A C7A 105.4(6) . . ?
O2A C5A H5A1 110.7 . . ?
C7A C5A H5A1 110.7 . . ?
O2A C5A H5A2 110.7 . . ?
C7A C5A H5A2 110.7 . . ?
H5A1 C5A H5A2 108.8 . . ?
O2A C6A C8A 102.3(11) . . ?
O2A C6A H6A1 111.3 . . ?
C8A C6A H6A1 111.3 . . ?
O2A C6A H6A2 111.3 . . ?
C8A C6A H6A2 111.3 . . ?
H6A1 C6A H6A2 109.2 . . ?
C8A C7A C5A 102.0(4) . . ?
C8A C7A H7A1 111.4 . . ?
C5A C7A H7A1 111.4 . . ?
C8A C7A H7A2 111.4 . . ?
C5A C7A H7A2 111.4 . . ?
H7A1 C7A H7A2 109.2 . . ?
C7A C8A C6A 101.9(12) . . ?
C7A C8A H8A1 111.4 . . ?
C6A C8A H8A1 111.4 . . ?
C7A C8A H8A2 111.4 . . ?
C6A C8A H8A2 111.4 . . ?
H8A1 C8A H8A2 109.3 . . ?
C1E O1E C4E 108.4(12) . . ?
O1E C1E C2E 105.2(10) . . ?
O1E C1E H1E1 110.7 . . ?
C2E C1E H1E1 110.7 . . ?
O1E C1E H1E2 110.7 . . ?
C2E C1E H1E2 110.7 . . ?
H1E1 C1E H1E2 108.8 . . ?
C3E C2E C1E 103.0(12) . . ?
C3E C2E H2E1 111.2 . . ?
C1E C2E H2E1 111.2 . . ?
C3E C2E H2E2 111.2 . . ?
C1E C2E H2E2 111.2 . . ?
H2E1 C2E H2E2 109.1 . . ?
C4E C3E C2E 98.2(16) . . ?
C4E C3E H3E1 112.1 . . ?
C2E C3E H3E1 112.1 . . ?
C4E C3E H3E2 112.1 . . ?
C2E C3E H3E2 112.1 . . ?
H3E1 C3E H3E2 109.8 . . ?
O1E C4E C3E 106.1(9) . . ?
O1E C4E H4E1 110.5 . . ?
C3E C4E H4E1 110.5 . . ?
O1E C4E H4E2 110.5 . . ?
C3E C4E H4E2 110.5 . . ?
H4E1 C4E H4E2 108.7 . . ?
C4F O1F C1F 98.0(17) . . ?
O1F C1F C2F 105.5(9) . . ?
O1F C1F H1F1 110.6 . . ?
C2F C1F H1F1 110.6 . . ?
O1F C1F H1F2 110.6 . . ?
C2F C1F H1F2 110.6 . . ?
H1F1 C1F H1F2 108.8 . . ?
C3F C2F C1F 101.8(9) . . ?
C3F C2F H2F1 111.4 . . ?
C1F C2F H2F1 111.4 . . ?
C3F C2F H2F2 111.4 . . ?
C1F C2F H2F2 111.4 . . ?
H2F1 C2F H2F2 109.3 . . ?
C2F C3F C4F 102.6(8) . . ?
C2F C3F H3F1 111.2 . . ?
C4F C3F H3F1 111.2 . . ?
C2F C3F H3F2 111.2 . . ?
C4F C3F H3F2 111.2 . . ?
H3F1 C3F H3F2 109.2 . . ?
O1F C4F C3F 106.9(9) . . ?
O1F C4F H4F1 110.3 . . ?
C3F C4F H4F1 110.3 . . ?
O1F C4F H4F2 110.3 . . ?
C3F C4F H4F2 110.3 . . ?
H4F1 C4F H4F2 108.6 . . ?
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' 2.068(7) . ?
Co1 N1 2.121(2) . ?
Co1 N2 2.145(2) 3_666 ?
Co1 N3 2.145(2) 2_546 ?
Co1 O8 2.157(3) . ?
Co1 O9 2.197(3) . ?
Co1 O12 2.26(3) . ?
Co1 O11 2.29(4) . ?
O1 C7 1.374(4) . ?
O1 C8 1.390(3) . ?
O1B C1B 1.406(7) . ?
O1B C4B 1.410(7) . ?
N1 C16 1.304(4) . ?
N1 C15 1.373(4) . ?
C1 C2 1.382(4) . ?
C1 C6 1.392(4) . ?
C1 C7 1.470(4) . ?
C1B C2B 1.517(9) . ?
C1B H1B1 0.9700 . ?
C1B H1B2 0.9700 . ?
O2 C7 1.195(4) . ?
N2 C26 1.321(4) . ?
N2 C25 1.361(4) . ?
C2 C3 1.393(4) . ?
C2 H2 0.9300 . ?
C2B C3B 1.502(8) . ?
C2B H2B1 0.9700 . ?
C2B H2B2 0.9700 . ?
O3 C17 1.353(3) . ?
O3 C18 1.395(3) . ?
N3 C36 1.320(4) . ?
N3 C35 1.362(4) . ?
C3 C4 1.397(4) . ?
C3 C17 1.468(4) . ?
C3B C4B 1.548(8) . ?
C3B H3B1 0.9700 . ?
C3B H3B2 0.9700 . ?
O4 C17 1.204(3) . ?
N4 O7 1.195(4) . ?
N4 O8 1.264(4) . ?
N4 O9 1.278(4) . ?
C4 C5 1.395(4) . ?
C4 H4 0.9300 . ?
C4B H4B1 0.9700 . ?
C4B H4B2 0.9700 . ?
O5 C27 1.353(4) . ?
O5 C28 1.403(3) . ?
N5 O11 1.256(10) . ?
N5 O10 1.265(10) . ?
N5 O12 1.267(10) . ?
O10 O11 1.73(5) . ?
N5' O12' 1.201(7) . ?
N5' O10' 1.244(7) . ?
N5' O11' 1.281(7) . ?
C5 C6 1.374(4) . ?
C5 C27 1.493(4) . ?
O6 C27 1.196(4) . ?
C6 H6 0.9300 . ?
C8 C9 1.353(4) . ?
C8 C13 1.415(4) . ?
C9 C10 1.400(5) . ?
C9 H9 0.9300 . ?
C10 C11 1.364(5) . ?
C10 H10 0.9300 . ?
C11 C12 1.404(4) . ?
C11 H11 0.9300 . ?
C12 C13 1.406(4) . ?
C12 C16 1.419(4) . ?
C13 C14 1.413(4) . ?
C14 C15 1.351(5) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
C18 C19 1.351(4) . ?
C18 C23 1.406(4) . ?
C19 C20 1.410(5) . ?
C19 H19 0.9300 . ?
C20 C21 1.364(4) . ?
C20 H20 0.9300 . ?
C21 C22 1.418(4) . ?
C21 H21 0.9300 . ?
C22 C26 1.407(4) . ?
C22 C23 1.410(4) . ?
C23 C24 1.410(4) . ?
C24 C25 1.359(4) . ?
C24 H24 0.9300 . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C28 C29 1.356(4) . ?
C28 C33 1.408(4) . ?
C29 C30 1.399(4) . ?
C29 H29 0.9300 . ?
C30 C31 1.361(4) . ?
C30 H30 0.9300 . ?
C31 C32 1.403(4) . ?
C31 H31 0.9300 . ?
C32 C36 1.417(4) . ?
C32 C33 1.418(4) . ?
C33 C34 1.415(4) . ?
C34 C35 1.353(4) . ?
C34 H34 0.9300 . ?
C35 H35 0.9300 . ?
C36 H36 0.9300 . ?
O1C C1C 1.449(10) . ?
O1C C4C 1.455(10) . ?
C1C C2C 1.532(5) . ?
C1C H1C1 0.9700 . ?
C1C H1C2 0.9700 . ?
C2C C3C 1.536(5) . ?
C2C H2C1 0.9700 . ?
C2C H2C2 0.9700 . ?
C3C C4C 1.540(5) . ?
C3C H3C1 0.9700 . ?
C3C H3C2 0.9700 . ?
C4C H4C1 0.9700 . ?
C4C H4C2 0.9700 . ?
O2C C8C 1.448(10) . ?
O2C C7C 1.454(9) . ?
C5C C6C 1.529(5) . ?
C5C C7C 1.531(5) . ?
C5C H5C1 0.9700 . ?
C5C H5C2 0.9700 . ?
C7C H7C1 0.9700 . ?
C7C H7C2 0.9700 . ?
C8C C6C 1.531(5) . ?
C8C H8C1 0.9700 . ?
C8C H8C2 0.9700 . ?
C6C H6C1 0.9700 . ?
C6C H6C2 0.9700 . ?
O1D C4D 1.428(9) . ?
O1D C1D 1.434(10) . ?
C1D C2D 1.531(7) . ?
C1D H1D1 0.9700 . ?
C1D H1D2 0.9700 . ?
C2D C3D 1.523(10) . ?
C2D H2D1 0.9700 . ?
C2D H2D2 0.9700 . ?
C3D C4D 1.535(10) . ?
C3D H3D1 0.9700 . ?
C3D H3D2 0.9700 . ?
C4D H4D1 0.9700 . ?
C4D H4D2 0.9700 . ?
O2D C5D 1.375(18) . ?
O2D C8D 1.487(16) . ?
C5D C6D 1.40(2) . ?
C5D H5D1 0.9700 . ?
C5D H5D2 0.9700 . ?
C6D C7D 1.31(2) . ?
C6D H6D1 0.9700 . ?
C6D H6D2 0.9700 . ?
C7D C8D 1.46(2) . ?
C7D H7D1 0.9700 . ?
C7D H7D2 0.9700 . ?
C8D H8D1 0.9700 . ?
C8D H8D2 0.9700 . ?
O1A C4A 1.370(19) . ?
O1A C1A 1.44(2) . ?
C1A C2A 1.537(5) . ?
C1A H1A1 0.9700 . ?
C1A H1A2 0.9700 . ?
C2A C3A 1.508(10) . ?
C2A H2A1 0.9700 . ?
C2A H2A2 0.9700 . ?
C3A C4A 1.56(2) . ?
C3A H3A1 0.9700 . ?
C3A H3A2 0.9700 . ?
C4A H4AA 0.9700 . ?
C4A H4AB 0.9700 . ?
O2A C6A 1.433(10) . ?
O2A C5A 1.454(9) . ?
C5A C7A 1.531(5) . ?
C5A H5A1 0.9700 . ?
C5A H5A2 0.9700 . ?
C6A C8A 1.532(5) . ?
C6A H6A1 0.9700 . ?
C6A H6A2 0.9700 . ?
C7A C8A 1.530(5) . ?
C7A H7A1 0.9700 . ?
C7A H7A2 0.9700 . ?
C8A H8A1 0.9700 . ?
C8A H8A2 0.9700 . ?
O1E C1E 1.448(10) . ?
O1E C4E 1.452(10) . ?
C1E C2E 1.538(10) . ?
C1E H1E1 0.9700 . ?
C1E H1E2 0.9700 . ?
C2E C3E 1.535(10) . ?
C2E H2E1 0.9700 . ?
C2E H2E2 0.9700 . ?
C3E C4E 1.527(5) . ?
C3E H3E1 0.9700 . ?
C3E H3E2 0.9700 . ?
C4E H4E1 0.9700 . ?
C4E H4E2 0.9700 . ?
O1F C4F 1.441(10) . ?
O1F C1F 1.446(10) . ?
C1F C2F 1.539(10) . ?
C1F H1F1 0.9700 . ?
C1F H1F2 0.9700 . ?
C2F C3F 1.525(10) . ?
C2F H2F1 0.9700 . ?
C2F H2F2 0.9700 . ?
C3F C4F 1.531(5) . ?
C3F H3F1 0.9700 . ?
C3F H3F2 0.9700 . ?
C4F H4F1 0.9700 . ?
C4F H4F2 0.9700 . ?
