#------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/57/7035738.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_7035738
loop_
_publ_author_name
'An, Bing'
'Wang, Jun-Li'
'Bai, Yan'
'Dang, Dong-Bin'
_publ_section_title
;
 Systematic design of secondary building units by an efficient
 cation-directing strategy under regular vibrations of ionic liquids.
;
_journal_issue                   33
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              14666
_journal_page_last               14672
_journal_paper_doi               10.1039/c5dt01595b
_journal_volume                  44
_journal_year                    2015
_chemical_formula_sum            'C88 H68 Co6 N4 O26'
_chemical_formula_weight         1951.04
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-06-24 deposited with the CCDC.
2015-07-10 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 101.671(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.270(4)
_cell_length_b                   16.336(3)
_cell_length_c                   24.664(5)
_cell_measurement_reflns_used    378
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      14.18
_cell_measurement_theta_min      2.82
_cell_volume                     7998(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0488
_diffrn_reflns_av_sigmaI/netI    0.0583
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            20198
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.72
_exptl_absorpt_coefficient_mu    1.302
_exptl_absorpt_correction_T_max  0.9144
_exptl_absorpt_correction_T_min  0.6883
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.620
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3976
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.789
_refine_diff_density_min         -0.499
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     685
_refine_ls_number_reflns         7031
_refine_ls_number_restraints     140
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0737
_refine_ls_R_factor_gt           0.0530
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0641P)²+22.3418P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1243
_refine_ls_wR_factor_ref         0.1333
_reflns_number_gt                5379
_reflns_number_total             7031
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5dt01595b2.cif
_cod_data_source_block           3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 3271 2015-04-21 07:52:19Z andrius 

 Adding full bibliography for 7035736--7035739.cif.
;
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7035738
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.13335(3) 0.75376(3) 0.10000(2) 0.02137(16) Uani 1 1 d . . .
Co2 Co 0.30033(3) 0.76655(3) 0.10662(2) 0.02128(16) Uani 1 1 d . . .
Co3 Co 0.18867(3) 0.86937(3) 0.01175(2) 0.02181(16) Uani 1 1 d . . .
O1 O 0.20787(13) 0.76615(16) 0.05416(11) 0.0199(6) Uani 1 1 d . . .
H1A H 0.2057 0.7262 0.0318 0.024 Uiso 1 1 d R . .
O2 O 0.33507(17) 0.3410(2) 0.34093(13) 0.0384(8) Uani 1 1 d . . .
O3 O 0.22557(19) 0.3517(2) 0.34107(19) 0.0653(13) Uani 1 1 d . . .
O4 O 0.28790(17) 0.6732(2) 0.15780(15) 0.0452(9) Uani 1 1 d . . .
O5 O 0.17698(17) 0.6583(2) 0.14792(15) 0.0448(9) Uani 1 1 d . . .
C1 C 0.2778(3) 0.3696(3) 0.3240(2) 0.0366(12) Uani 1 1 d . A .
C2 C 0.2361(3) 0.6374(3) 0.16579(19) 0.0321(11) Uani 1 1 d . . .
C3 C 0.2693(3) 0.4334(3) 0.2796(2) 0.0350(12) Uani 1 1 d . . .
C6 C 0.2486(2) 0.5629(3) 0.2027(2) 0.0331(11) Uani 1 1 d . . .
C4 C 0.3006(17) 0.501(2) 0.2912(13) 0.055(10) Uani 0.50 1 d P A 1
H4A H 0.3289 0.5051 0.3259 0.066 Uiso 0.50 1 calc PR A 1
C5 C 0.2968(16) 0.5732(19) 0.2560(9) 0.029(5) Uani 0.50 1 d P A 1
H5A H 0.3218 0.6205 0.2658 0.034 Uiso 0.50 1 calc PR A 1
C7 C 0.2186(9) 0.4853(15) 0.1862(9) 0.029(4) Uani 0.50 1 d P A 1
C8 C 0.1770(6) 0.4738(8) 0.1339(5) 0.037(3) Uani 0.50 1 d PU A 1
H8A H 0.1706 0.5162 0.1082 0.044 Uiso 0.50 1 calc PR A 1
C9 C 0.1463(7) 0.4006(7) 0.1210(5) 0.051(3) Uani 0.50 1 d PU A 1
H9A H 0.1179 0.3936 0.0867 0.061 Uiso 0.50 1 calc PR A 1
C10 C 0.1564(7) 0.3358(8) 0.1584(6) 0.053(3) Uani 0.50 1 d PU A 1
H10A H 0.1370 0.2852 0.1476 0.063 Uiso 0.50 1 calc PR A 1
C11 C 0.1937(13) 0.3449(16) 0.2097(9) 0.039(4) Uani 0.50 1 d P A 1
H11A H 0.1980 0.3023 0.2352 0.047 Uiso 0.50 1 calc PR A 1
C12 C 0.2258(10) 0.4198(15) 0.2238(7) 0.027(4) Uani 0.50 1 d PU A 1
C4' C 0.3119(16) 0.5035(16) 0.2850(12) 0.028(5) Uani 0.50 1 d PU A 2
H4'A H 0.3469 0.5106 0.3155 0.033 Uiso 0.50 1 calc PR A 2
C5' C 0.2985(16) 0.5622(19) 0.2418(9) 0.029(5) Uani 0.50 1 d PU A 2
H5'A H 0.3299 0.6039 0.2425 0.035 Uiso 0.50 1 calc PR A 2
C7' C 0.2022(10) 0.4946(15) 0.1954(9) 0.037(5) Uani 0.50 1 d PU A 2
C8' C 0.1486(8) 0.4836(10) 0.1493(7) 0.073(4) Uani 0.50 1 d PU A 2
H8'A H 0.1399 0.5242 0.1223 0.087 Uiso 0.50 1 calc PR A 2
C9' C 0.1083(10) 0.4134(10) 0.1434(7) 0.093(4) Uani 0.50 1 d PU A 2
H9'A H 0.0697 0.4110 0.1156 0.111 Uiso 0.50 1 calc PR A 2
C10' C 0.1259(9) 0.3473(11) 0.1788(8) 0.083(4) Uani 0.50 1 d PU A 2
H10B H 0.1038 0.2974 0.1710 0.100 Uiso 0.50 1 calc PR A 2
C11' C 0.1763(15) 0.3557(17) 0.2256(12) 0.075(8) Uani 0.50 1 d P A 2
H11B H 0.1848 0.3126 0.2507 0.090 Uiso 0.50 1 calc PR A 2
C12' C 0.2152(12) 0.4285(16) 0.2363(9) 0.042(6) Uani 0.50 1 d PU A 2
O6 O 0.57991(17) 0.3561(2) 0.05162(15) 0.0449(9) Uani 1 1 d . . .
O7 O 0.64462(17) 0.4600(2) 0.04230(15) 0.0420(9) Uani 1 1 d . . .
O8 O 0.34713(14) 0.67929(17) 0.06192(12) 0.0249(7) Uani 1 1 d . . .
O9 O 0.41413(17) 0.7296(2) 0.13456(14) 0.0380(8) Uani 1 1 d . . .
C13 C 0.5919(2) 0.4309(3) 0.05456(19) 0.0315(11) Uani 1 1 d . B .
C14 C 0.4041(2) 0.6793(3) 0.09694(18) 0.0247(10) Uani 1 1 d . . .
C15 C 0.5429(2) 0.4915(3) 0.07102(18) 0.0297(10) Uani 1 1 d . . .
C18 C 0.4538(2) 0.6140(3) 0.09054(18) 0.0260(10) Uani 1 1 d . . .
C16 C 0.5538(14) 0.5732(18) 0.0597(8) 0.033(5) Uani 0.50 1 d PU B 1
H16A H 0.5915 0.5868 0.0454 0.040 Uiso 0.50 1 calc PR B 1
C17 C 0.5105(13) 0.6352(16) 0.0690(7) 0.031(4) Uani 0.50 1 d P B 1
H17A H 0.5188 0.6894 0.0611 0.037 Uiso 0.50 1 calc PR B 1
C19 C 0.4417(15) 0.535(2) 0.1010(13) 0.030(4) Uani 0.50 1 d PU B 1
C20 C 0.3841(8) 0.5131(10) 0.1258(6) 0.032(3) Uani 0.50 1 d PU B 1
H20A H 0.3561 0.5545 0.1340 0.038 Uiso 0.50 1 calc PR B 1
C21 C 0.3705(10) 0.4345(12) 0.1372(7) 0.064(6) Uani 0.50 1 d P B 1
H21A H 0.3310 0.4213 0.1490 0.076 Uiso 0.50 1 calc PR B 1
C22 C 0.4163(9) 0.3737(10) 0.1309(7) 0.070(5) Uani 0.50 1 d PU B 1
H22A H 0.4092 0.3211 0.1430 0.084 Uiso 0.50 1 calc PR B 1
C23 C 0.4725(15) 0.3875(19) 0.1076(10) 0.060(7) Uani 0.50 1 d P B 1
H23A H 0.4996 0.3449 0.0998 0.072 Uiso 0.50 1 calc PR B 1
C24 C 0.4856(11) 0.4694(15) 0.0965(6) 0.026(4) Uani 0.50 1 d PU B 1
C16' C 0.5611(14) 0.5733(17) 0.0734(8) 0.026(3) Uani 0.50 1 d PU B 2
H16B H 0.6034 0.5885 0.0678 0.031 Uiso 0.50 1 calc PR B 2
C17' C 0.5159(13) 0.6337(17) 0.0843(7) 0.024(3) Uani 0.50 1 d PU B 2
H17B H 0.5294 0.6882 0.0872 0.028 Uiso 0.50 1 calc PR B 2
C19' C 0.4327(15) 0.5271(18) 0.0936(12) 0.027(5) Uani 0.50 1 d PU B 2
C20' C 0.3709(9) 0.5059(11) 0.1049(5) 0.037(4) Uani 0.50 1 d P B 2
H20B H 0.3417 0.5466 0.1118 0.045 Uiso 0.50 1 calc PR B 2
C21' C 0.3526(10) 0.4272(12) 0.1060(7) 0.060(5) Uani 0.50 1 d P B 2
H21B H 0.3116 0.4134 0.1148 0.071 Uiso 0.50 1 calc PR B 2
C22' C 0.3964(7) 0.3654(7) 0.0938(8) 0.064(4) Uani 0.50 1 d P B 2
H22B H 0.3840 0.3106 0.0935 0.077 Uiso 0.50 1 calc PR B 2
C23' C 0.4557(14) 0.3876(17) 0.0828(10) 0.056(7) Uani 0.50 1 d P B 2
H23B H 0.4846 0.3456 0.0771 0.068 Uiso 0.50 1 calc PR B 2
C24' C 0.4789(11) 0.4687(14) 0.0789(6) 0.022(4) Uani 0.50 1 d PU B 2
O10 O 0.07910(19) 0.6684(2) 0.04261(15) 0.0514(10) Uani 1 1 d . . .
O11 O 0.03827(17) 0.7085(2) 0.11292(16) 0.0462(9) Uani 1 1 d . . .
O12 O -0.15912(17) 0.3613(2) 0.07122(19) 0.0591(12) Uani 1 1 d . . .
O13 O -0.22659(17) 0.4175(2) 0.00003(14) 0.0438(9) Uani 1 1 d . . .
C25 C 0.0350(2) 0.6646(3) 0.0706(2) 0.0376(12) Uani 1 1 d . C .
C26 C -0.1732(2) 0.4163(3) 0.03651(19) 0.0276(10) Uani 1 1 d . . .
C27 C -0.0212(2) 0.6034(3) 0.0565(2) 0.0392(12) Uani 1 1 d U . .
C30 C -0.1227(2) 0.4842(3) 0.03881(18) 0.0272(10) Uani 1 1 d . . .
C28 C -0.0098(6) 0.5266(7) 0.0855(5) 0.046(3) Uiso 0.50 1 d P C 1
H28A H 0.0305 0.5163 0.1101 0.055 Uiso 0.50 1 calc PR C 1
C29 C -0.0610(5) 0.4681(7) 0.0757(5) 0.043(3) Uiso 0.50 1 d P C 1
H29A H -0.0545 0.4178 0.0937 0.051 Uiso 0.50 1 calc PR C 1
C31 C -0.1335(5) 0.5608(6) 0.0126(5) 0.025(2) Uiso 0.50 1 d PU C 1
C32 C -0.1934(6) 0.5826(8) -0.0227(5) 0.053(3) Uiso 0.50 1 d PU C 1
H32A H -0.2293 0.5460 -0.0286 0.064 Uiso 0.50 1 calc PR C 1
C33 C -0.2003(9) 0.6551(10) -0.0481(7) 0.090(4) Uiso 0.50 1 d PU C 1
H33A H -0.2394 0.6667 -0.0739 0.108 Uiso 0.50 1 calc PR C 1
C35 C -0.0903(6) 0.6975(7) -0.0010(5) 0.046(3) Uiso 0.50 1 d PU C 1
H35A H -0.0563 0.7366 0.0071 0.055 Uiso 0.50 1 calc PR C 1
C34 C -0.1473(9) 0.7157(11) -0.0358(7) 0.093(5) Uiso 0.50 1 d PU C 1
H34A H -0.1532 0.7671 -0.0523 0.111 Uiso 0.50 1 calc PR C 1
C36 C -0.0807(5) 0.6201(6) 0.0236(4) 0.021(2) Uiso 0.50 1 d PU C 1
C28' C -0.0070(5) 0.5229(6) 0.0530(4) 0.037(2) Uiso 0.50 1 d P C 2
H28B H 0.0372 0.5069 0.0537 0.044 Uiso 0.50 1 calc PR C 2
C29' C -0.0577(5) 0.4626(6) 0.0482(4) 0.032(2) Uiso 0.50 1 d P C 2
H29B H -0.0459 0.4076 0.0516 0.038 Uiso 0.50 1 calc PR C 2
C31' C -0.1413(5) 0.5683(7) 0.0303(5) 0.031(3) Uiso 0.50 1 d P C 2
C32' C -0.2074(7) 0.5952(8) 0.0089(5) 0.058(3) Uiso 0.50 1 d P C 2
H32B H -0.2429 0.5581 0.0045 0.070 Uiso 0.50 1 calc PR C 2
C33' C -0.2199(9) 0.6761(10) -0.0058(7) 0.087(5) Uiso 0.50 1 d P C 2
H33B H -0.2636 0.6921 -0.0218 0.105 Uiso 0.50 1 calc PR C 2
C34' C -0.1691(9) 0.7338(11) 0.0029(7) 0.092(5) Uiso 0.50 1 d P C 2
H34B H -0.1784 0.7878 -0.0079 0.110 Uiso 0.50 1 calc PR C 2
C35' C -0.1070(7) 0.7117(8) 0.0265(6) 0.060(3) Uiso 0.50 1 d P C 2
H35B H -0.0736 0.7514 0.0351 0.072 Uiso 0.50 1 calc PR C 2
C36' C -0.0906(6) 0.6281(7) 0.0389(5) 0.039(3) Uiso 0.50 1 d P C 2
N1 N -0.0233(5) 0.3334(7) 0.2531(5) 0.073(3) Uiso 0.50 1 d P . 1
N2 N -0.0437(7) 0.4546(9) 0.2264(6) 0.082(4) Uiso 0.50 1 d P . 1
C37 C -0.0320(9) 0.2481(10) 0.2595(8) 0.101(6) Uiso 0.50 1 d P . 1
H37A H -0.0677 0.2283 0.2309 0.152 Uiso 0.50 1 d PR . 1
H37B H 0.0094 0.2214 0.2568 0.152 Uiso 0.50 1 d PR . 1
H37C H -0.0425 0.2367 0.2950 0.152 Uiso 0.50 1 d PR . 1
C38 C 0.0041(13) 0.4563(13) 0.2745(8) 0.112(7) Uiso 0.50 1 d P . 1
H38A H 0.0266 0.5034 0.2928 0.134 Uiso 0.50 1 d PR . 1
C39 C 0.0205(12) 0.3827(13) 0.2890(9) 0.113(7) Uiso 0.50 1 d P . 1
H39A H 0.0566 0.3630 0.3174 0.136 Uiso 0.50 1 d PR . 1
C40 C -0.0600(9) 0.3818(10) 0.2182(7) 0.080(4) Uiso 0.50 1 d P . 1
H40A H -0.0955 0.3636 0.1889 0.096 Uiso 0.50 1 d PR . 1
C41 C -0.0730(10) 0.5234(12) 0.1890(8) 0.117(6) Uiso 0.50 1 d P . 1
H41A H -0.1001 0.5021 0.1555 0.141 Uiso 0.50 1 d PR . 1
H41B H -0.0357 0.5520 0.1792 0.141 Uiso 0.50 1 d PR . 1
C42 C -0.1147(10) 0.5811(12) 0.2146(8) 0.115(6) Uiso 0.50 1 d P D 1
H42A H -0.0863 0.6087 0.2456 0.138 Uiso 0.50 1 calc PR D 1
H42B H -0.1488 0.5506 0.2286 0.138 Uiso 0.50 1 calc PR D 1
C43 C -0.1493(14) 0.6456(15) 0.1720(11) 0.147(9) Uiso 0.50 1 d P D 1
H43A H -0.1190 0.6639 0.1487 0.176 Uiso 0.50 1 calc PR D 1
H43B H -0.1896 0.6232 0.1487 0.176 Uiso 0.50 1 calc PR D 1
C44 C -0.1671(16) 0.7158(18) 0.2070(13) 0.170(12) Uiso 0.50 1 d P D 1
H44A H -0.1783 0.7634 0.1842 0.255 Uiso 0.50 1 calc PR D 1
H44B H -0.1292 0.7277 0.2362 0.255 Uiso 0.50 1 calc PR D 1
H44C H -0.2049 0.7005 0.2227 0.255 Uiso 0.50 1 calc PR D 1
N1' N -0.0173(9) 0.9171(9) 0.2439(10) 0.118(6) Uiso 0.50 1 d P . 2
N2' N -0.0442(8) 0.7881(9) 0.2453(7) 0.101(4) Uiso 0.50 1 d PD . 2
C37' C -0.0176(12) 1.0013(11) 0.2507(13) 0.132(8) Uiso 0.50 1 d P . 2
H37D H -0.0530 1.0163 0.2695 0.198 Uiso 0.50 1 d PR . 2
H37E H 0.0250 1.0185 0.2723 0.198 Uiso 0.50 1 d PR . 2
H37F H -0.0250 1.0273 0.2151 0.198 Uiso 0.50 1 d PR . 2
C38' C -0.0585(10) 0.8623(11) 0.2587(8) 0.091(5) Uiso 0.50 1 d P . 2
H38B H -0.0945 0.8757 0.2772 0.109 Uiso 0.50 1 d PR . 2
C39' C 0.0099(12) 0.7936(14) 0.2184(9) 0.118(7) Uiso 0.50 1 d P . 2
H39B H 0.0311 0.7499 0.2023 0.141 Uiso 0.50 1 d PR . 2
C40' C 0.0250(11) 0.8663(13) 0.2188(9) 0.104(6) Uiso 0.50 1 d P . 2
H40B H 0.0619 0.8868 0.2038 0.124 Uiso 0.50 1 d PR . 2
C41' C -0.0764(12) 0.7085(11) 0.2536(9) 0.148(8) Uiso 0.50 1 d PD . 2
H41C H -0.1071 0.7184 0.2779 0.178 Uiso 0.50 1 d PR . 2
H41D H -0.0417 0.6731 0.2730 0.178 Uiso 0.50 1 d PR . 2
C42' C -0.1135(8) 0.6645(11) 0.2030(8) 0.100(6) Uiso 0.50 1 d PD E 2
H42C H -0.0878 0.6684 0.1739 0.120 Uiso 0.50 1 calc PR E 2
H42D H -0.1175 0.6070 0.2117 0.120 Uiso 0.50 1 calc PR E 2
C43' C -0.1828(9) 0.6998(15) 0.1825(10) 0.125(9) Uiso 0.50 1 d PD E 2
H43C H -0.2095 0.6938 0.2108 0.150 Uiso 0.50 1 calc PR E 2
H43D H -0.1793 0.7577 0.1748 0.150 Uiso 0.50 1 calc PR E 2
C44' C -0.2161(12) 0.6560(14) 0.1312(10) 0.151(9) Uiso 0.50 1 d PD E 2
H44D H -0.2602 0.6784 0.1181 0.227 Uiso 0.50 1 calc PR E 2
H44G H -0.2198 0.5988 0.1392 0.227 Uiso 0.50 1 calc PR E 2
H44E H -0.1897 0.6625 0.1032 0.227 Uiso 0.50 1 calc PR 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 0.0061 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
O2 Co1 O5 94.76(15) 4 .
O2 Co1 O1 99.38(12) 4 .
O5 Co1 O1 96.44(13) . .
O2 Co1 O10 167.25(14) 4 .
O5 Co1 O10 89.39(16) . .
O1 Co1 O10 92.11(12) . .
O2 Co1 O11 107.15(14) 4 .
O5 Co1 O11 87.02(14) . .
O1 Co1 O11 152.88(13) . .
O10 Co1 O11 60.96(14) . .
O2 Co1 O6 84.62(14) 4 3_455
O5 Co1 O6 175.67(14) . 3_455
O1 Co1 O6 87.89(12) . 3_455
O10 Co1 O6 90.33(15) . 3_455
O11 Co1 O6 89.06(14) . 3_455
O2 Co1 C25 137.84(16) 4 .
O5 Co1 C25 87.06(15) . .
O1 Co1 C25 122.31(15) . .
O10 Co1 C25 30.22(15) . .
O11 Co1 C25 30.77(15) . .
O6 Co1 C25 90.52(15) 3_455 .
O4 Co2 O12 162.37(15) . 3
O4 Co2 O3 92.22(18) . 4
O12 Co2 O3 86.01(19) 3 4
O4 Co2 O1 100.23(13) . .
O12 Co2 O1 97.40(13) 3 .
O3 Co2 O1 94.70(14) 4 .
O4 Co2 O8 86.76(13) . .
O12 Co2 O8 91.51(15) 3 .
O3 Co2 O8 168.55(14) 4 .
O1 Co2 O8 96.70(11) . .
O4 Co2 O9 82.10(13) . .
O12 Co2 O9 82.13(13) 3 .
O3 Co2 O9 110.69(14) 4 .
O1 Co2 O9 154.45(11) . .
O8 Co2 O9 57.87(11) . .
O7 Co3 O13 103.59(16) 3_455 3
O7 Co3 O1 119.79(13) 3_455 .
O13 Co3 O1 109.53(13) 3 .
O7 Co3 O8 123.07(13) 3_455 7_565
O13 Co3 O8 101.22(13) 3 7_565
O1 Co3 O8 98.00(11) . 7_565
Co3 O1 Co2 112.79(13) . .
Co3 O1 Co1 106.52(12) . .
Co2 O1 Co1 109.28(12) . .
Co3 O1 H1A 109.4 . .
Co2 O1 H1A 109.4 . .
Co1 O1 H1A 109.4 . .
C1 O2 Co1 129.6(3) . 4_545
C1 O3 Co2 135.8(3) . 4_545
C2 O4 Co2 131.5(3) . .
C2 O5 Co1 133.6(3) . .
O2 C1 O3 126.6(4) . .
O2 C1 C3 118.0(4) . .
O3 C1 C3 115.4(4) . .
O5 C2 O4 126.7(4) . .
O5 C2 C6 117.9(4) . .
O4 C2 C6 115.3(4) . .
C12' C3 C4' 119.7(17) . .
C4 C3 C12 120.6(17) . .
C4 C3 C1 117.4(15) . .
C12 C3 C1 121.9(10) . .
C5' C6 C7' 119.6(17) . .
C7 C6 C5 121.3(16) . .
C7 C6 C2 122.3(10) . .
C5 C6 C2 116.3(13) . .
C3 C4 C5 127(3) . .
C3 C4 H4A 116.5 . .
C5 C4 H4A 116.5 . .
C4 C5 C6 113(2) . .
C4 C5 H5A 123.7 . .
C6 C5 H5A 123.7 . .
C8 C7 C12 118(2) . .
C8 C7 C6 121.5(19) . .
C12 C7 C6 120.5(18) . .
C9 C8 C7 119.7(15) . .
C9 C8 H8A 120.1 . .
C7 C8 H8A 120.1 . .
C8 C9 C10 121.1(11) . .
C8 C9 H9A 119.4 . .
C10 C9 H9A 119.4 . .
C11 C10 C9 121.2(15) . .
C11 C10 H10A 119.4 . .
C9 C10 H10A 119.4 . .
C10 C11 C12 118(2) . .
C10 C11 H11A 120.8 . .
C12 C11 H11A 120.8 . .
C11 C12 C7 121.5(19) . .
C11 C12 C3 121.3(18) . .
C7 C12 C3 117.2(19) . .
C5' C4' C3 117(2) . .
C5' C4' H4'A 121.6 . .
C3 C4' H4'A 121.6 . .
C6 C5' C4' 126(3) . .
C6 C5' H5'A 117.0 . .
C4' C5' H5'A 117.0 . .
C8' C7' C6 124.8(18) . .
C8' C7' C12' 118(2) . .
C6 C7' C12' 117.5(19) . .
C9' C8' C7' 121.6(17) . .
C9' C8' H8'A 119.2 . .
C7' C8' H8'A 119.2 . .
C10' C9' C8' 120.2(16) . .
C10' C9' H9'A 119.9 . .
C8' C9' H9'A 119.9 . .
C11' C10' C9' 119.9(19) . .
C11' C10' H10B 120.0 . .
C9' C10' H10B 120.0 . .
C10' C11' C12' 122(2) . .
C10' C11' H11B 119.2 . .
C12' C11' H11B 119.2 . .
C3 C12' C11' 121(2) . .
C3 C12' C7' 120(2) . .
C11' C12' C7' 118(2) . .
C13 O6 Co1 130.0(3) . 3_545
C13 O7 Co3 106.4(3) . 3_545
C14 O8 Co3 136.3(3) . 7_565
C14 O8 Co2 94.9(2) . .
Co3 O8 Co2 128.46(14) 7_565 .
C14 O9 Co2 87.0(3) . .
O6 C13 O7 121.4(4) . .
O6 C13 C15 121.7(5) . .
O7 C13 C15 116.8(4) . .
O9 C14 O8 119.6(4) . .
O9 C14 C18 123.1(4) . .
O8 C14 C18 117.3(4) . .
C16' C15 C24' 119.9(15) . .
C16 C15 C24 119.6(16) . .
C16 C15 C13 115.7(13) . .
C24 C15 C13 124.7(10) . .
C19 C18 C17 120.2(17) . .
C17' C18 C19' 121.4(17) . .
C19 C18 C14 120.6(14) . .
C17 C18 C14 119.0(11) . .
C17 C16 C15 122(2) . .
C17 C16 H16A 118.9 . .
C15 C16 H16A 118.9 . .
C16 C17 C18 118(2) . .
C16 C17 H17A 120.8 . .
C18 C17 H17A 120.8 . .
C18 C19 C24 125(2) . .
C18 C19 C20 120(2) . .
C24 C19 C20 115(2) . .
C21 C20 C19 122.0(18) . .
C21 C20 H20A 119.0 . .
C19 C20 H20A 119.0 . .
C20 C21 C22 119.0(18) . .
C20 C21 H21A 120.5 . .
C22 C21 H21A 120.5 . .
C21 C22 C23 123.5(19) . .
C21 C22 H22A 118.3 . .
C23 C22 H22A 118.3 . .
C22 C23 C24 116(2) . .
C22 C23 H23A 122.0 . .
C24 C23 H23A 122.0 . .
C23 C24 C19 124(2) . .
C23 C24 C15 121(2) . .
C19 C24 C15 114(2) . .
C15 C16' C17' 120(2) . .
C15 C16' H16B 119.8 . .
C17' C16' H16B 119.8 . .
C18 C17' C16' 121(2) . .
C18 C17' H17B 119.5 . .
C16' C17' H17B 119.5 . .
C20' C19' C24' 123(2) . .
C20' C19' C18 122(2) . .
C24' C19' C18 114(2) . .
C21' C20' C19' 120.8(18) . .
C21' C20' H20B 119.6 . .
C19' C20' H20B 119.6 . .
C20' C21' C22' 119.5(17) . .
C20' C21' H21B 120.3 . .
C22' C21' H21B 120.3 . .
C23' C22' C21' 118.6(17) . .
C23' C22' H22B 120.7 . .
C21' C22' H22B 120.7 . .
C22' C23' C24' 126(2) . .
C22' C23' H23B 116.9 . .
C24' C23' H23B 116.9 . .
C15 C24' C23' 126(2) . .
C15 C24' C19' 121.8(19) . .
C23' C24' C19' 111(2) . .
C25 O10 Co1 89.7(3) . .
C25 O11 Co1 88.3(3) . .
C26 O12 Co2 142.7(3) . 3_445
C26 O13 Co3 122.6(3) . 3_445
O10 C25 O11 120.9(4) . .
O10 C25 C27 120.2(5) . .
O11 C25 C27 118.8(5) . .
O10 C25 Co1 60.1(2) . .
O11 C25 Co1 60.9(2) . .
C27 C25 Co1 174.0(4) . .
O12 C26 O13 123.5(4) . .
O12 C26 C30 116.7(4) . .
O13 C26 C30 119.7(4) . .
C36 C27 C28 120.9(7) . .
C28' C27 C36' 117.3(7) . .
C36 C27 C25 123.5(6) . .
C28 C27 C25 115.3(6) . .
C31 C30 C29 119.8(7) . .
C29' C30 C31' 120.1(7) . .
C31 C30 C26 126.7(5) . .
C29 C30 C26 113.2(6) . .
C29 C28 C27 118.1(10) . .
C29 C28 H28A 120.9 . .
C27 C28 H28A 120.9 . .
C28 C29 C30 120.9(10) . .
C28 C29 H29A 119.5 . .
C30 C29 H29A 119.5 . .
C32 C31 C30 123.4(9) . .
C32 C31 C36 118.2(9) . .
C30 C31 C36 118.4(8) . .
C33 C32 C31 121.1(13) . .
C33 C32 H32A 119.5 . .
C31 C32 H32A 119.5 . .
C32 C33 C34 120.4(16) . .
C32 C33 H33A 119.8 . .
C34 C33 H33A 119.8 . .
C34 C35 C36 120.6(12) . .
C34 C35 H35A 119.7 . .
C36 C35 H35A 119.7 . .
C35 C34 C33 119.7(16) . .
C35 C34 H34A 120.2 . .
C33 C34 H34A 120.2 . .
C27 C36 C35 118.5(9) . .
C27 C36 C31 121.7(8) . .
C35 C36 C31 119.8(9) . .
C27 C28' C29' 121.6(9) . .
C27 C28' H28B 119.2 . .
C29' C28' H28B 119.2 . .
C30 C29' C28' 120.3(9) . .
C30 C29' H29B 119.8 . .
C28' C29' H29B 119.8 . .
C36' C31' C32' 116.8(11) . .
C36' C31' C30 118.9(9) . .
C32' C31' C30 124.0(9) . .
C33' C32' C31' 120.6(13) . .
C33' C32' H32B 119.7 . .
C31' C32' H32B 119.7 . .
C32' C33' C34' 121.4(16) . .
C32' C33' H33B 119.3 . .
C34' C33' H33B 119.3 . .
C35' C34' C33' 119.7(17) . .
C35' C34' H34B 120.2 . .
C33' C34' H34B 120.2 . .
C34' C35' C36' 120.9(14) . .
C34' C35' H35B 119.5 . .
C36' C35' H35B 119.5 . .
C31' C36' C35' 120.3(11) . .
C31' C36' C27 119.4(10) . .
C35' C36' C27 120.2(10) . .
C40 N1 C39 106.3(14) . .
C40 N1 C37 127.5(15) . .
C39 N1 C37 125.5(16) . .
C40 N2 C38 106.2(17) . .
C40 N2 C41 123.9(16) . .
C38 N2 C41 129.9(18) . .
N1 C37 H37A 110.0 . .
N1 C37 H37B 108.0 . .
H37A C37 H37B 109.5 . .
N1 C37 H37C 110.4 . .
H37A C37 H37C 109.4 . .
H37B C37 H37C 109.5 . .
C39 C38 N2 109(2) . .
C39 C38 H38A 123.3 . .
N2 C38 H38A 127.5 . .
C38 C39 N1 106(2) . .
C38 C39 H39A 129.5 . .
N1 C39 H39A 124.7 . .
N2 C40 N1 112.4(16) . .
N2 C40 H40A 123.7 . .
N1 C40 H40A 123.9 . .
C42 C41 N2 113.7(17) . .
C42 C41 H41A 108.7 . .
N2 C41 H41A 110.2 . .
C42 C41 H41B 109.9 . .
N2 C41 H41B 106.5 . .
H41A C41 H41B 107.7 . .
C41 C42 C43 111.1(18) . .
C41 C42 H42A 109.4 . .
C43 C42 H42A 109.4 . .
C41 C42 H42B 109.4 . .
C43 C42 H42B 109.4 . .
H42A C42 H42B 108.0 . .
C44 C43 C42 105(2) . .
C44 C43 H43A 110.8 . .
C42 C43 H43A 110.8 . .
C44 C43 H43B 110.8 . .
C42 C43 H43B 110.8 . .
H43A C43 H43B 108.9 . .
C43 C44 H44A 109.5 . .
C43 C44 H44B 109.5 . .
H44A C44 H44B 109.5 . .
C43 C44 H44C 109.5 . .
H44A C44 H44C 109.5 . .
H44B C44 H44C 109.5 . .
C38' N1' C37' 128(2) . .
C38' N1' C40' 101.2(15) . .
C37' N1' C40' 131(2) . .
C38' N2' C39' 107.3(17) . .
C38' N2' C41' 130.6(18) . .
C39' N2' C41' 122.1(19) . .
N1' C37' H37D 109.5 . .
N1' C37' H37E 109.4 . .
H37D C37' H37E 109.5 . .
N1' C37' H37F 109.5 . .
H37D C37' H37F 109.5 . .
H37E C37' H37F 109.5 . .
N2' C38' N1' 111.9(18) . .
N2' C38' H38B 124.2 . .
N1' C38' H38B 123.9 . .
C40' C39' N2' 106(2) . .
C40' C39' H39B 126.4 . .
N2' C39' H39B 127.5 . .
C39' C40' N1' 113(2) . .
N1' C40' H40B 123.3 . .
N2' C41' C42' 117.6(17) . .
N2' C41' H41C 107.2 . .
C42' C41' H41C 108.7 . .
N2' C41' H41D 107.3 . .
C42' C41' H41D 108.5 . .
H41C C41' H41D 107.1 . .
C43' C42' C41' 111.8(17) . .
C43' C42' H42C 109.3 . .
C41' C42' H42C 109.3 . .
C43' C42' H42D 109.3 . .
C41' C42' H42D 109.3 . .
H42C C42' H42D 107.9 . .
C44' C43' C42' 109.4(18) . .
C44' C43' H43C 109.8 . .
C42' C43' H43C 109.8 . .
C44' C43' H43D 109.8 . .
C42' C43' H43D 109.8 . .
H43C C43' H43D 108.2 . .
C43' C44' H44D 109.5 . .
C43' C44' H44G 109.5 . .
H44D C44' H44G 109.5 . .
C43' C44' H44E 109.5 . .
H44D C44' H44E 109.5 . .
H44G C44' H44E 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O2 2.046(3) 4
Co1 O5 2.047(3) .
Co1 O1 2.071(3) .
Co1 O10 2.128(3) .
Co1 O11 2.147(3) .
Co1 O6 2.206(3) 3_455
Co1 C25 2.456(5) .
Co2 O4 2.028(3) .
Co2 O12 2.031(3) 3
Co2 O3 2.037(3) 4
Co2 O1 2.051(3) .
Co2 O8 2.138(3) .
Co2 O9 2.349(3) .
Co3 O7 1.957(3) 3_455
Co3 O13 1.963(3) 3
Co3 O1 1.981(3) .
Co3 O8 1.981(3) 7_565
O1 H1A 0.8500 .
O2 C1 1.242(6) .
O2 Co1 2.046(3) 4_545
O3 C1 1.251(6) .
O3 Co2 2.037(3) 4_545
O4 C2 1.252(6) .
O5 C2 1.238(6) .
C1 C3 1.498(6) .
C2 C6 1.510(6) .
C3 C4 1.28(4) .
C3 C12' 1.37(2) .
C3 C4' 1.42(3) .
C3 C12 1.49(2) .
C6 C5' 1.25(3) .
C6 C7 1.43(2) .
C6 C7' 1.45(3) .
C6 C5 1.48(3) .
C4 C5 1.45(5) .
C4 H4A 0.9300 .
C5 H5A 0.9300 .
C7 C8 1.40(2) .
C7 C12 1.40(3) .
C8 C9 1.356(17) .
C8 H8A 0.9300 .
C9 C10 1.390(17) .
C9 H9A 0.9300 .
C10 C11 1.35(3) .
C10 H10A 0.9300 .
C11 C12 1.40(4) .
C11 H11A 0.9300 .
C4' C5' 1.42(4) .
C4' H4'A 0.9300 .
C5' H5'A 0.9300 .
C7' C8' 1.42(3) .
C7' C12' 1.46(3) .
C8' C9' 1.40(2) .
C8' H8'A 0.9300 .
C9' C10' 1.39(2) .
C9' H9'A 0.9300 .
C10' C11' 1.39(4) .
C10' H10B 0.9300 .
C11' C12' 1.42(4) .
C11' H11B 0.9300 .
O6 C13 1.246(6) .
O6 Co1 2.206(3) 3_545
O7 C13 1.260(6) .
O7 Co3 1.957(3) 3_545
O8 C14 1.295(5) .
O8 Co3 1.981(3) 7_565
O9 C14 1.225(5) .
C13 C15 1.516(6) .
C14 C18 1.497(6) .
C15 C16' 1.38(3) .
C15 C16 1.39(3) .
C15 C24' 1.40(2) .
C15 C24 1.47(2) .
C18 C17' 1.34(3) .
C18 C19 1.35(3) .
C18 C17 1.40(3) .
C18 C19' 1.49(3) .
C16 C17 1.39(3) .
C16 H16A 0.9300 .
C17 H17A 0.9300 .
C19 C24 1.41(4) .
C19 C20 1.47(3) .
C20 C21 1.36(3) .
C20 H20A 0.9300 .
C21 C22 1.39(2) .
C21 H21A 0.9300 .
C22 C23 1.40(4) .
C22 H22A 0.9300 .
C23 C24 1.40(4) .
C23 H23A 0.9300 .
C16' C17' 1.41(3) .
C16' H16B 0.9300 .
C17' H17B 0.9300 .
C19' C20' 1.38(3) .
C19' C24' 1.43(4) .
C20' C21' 1.34(3) .
C20' H20B 0.9300 .
C21' C22' 1.42(2) .
C21' H21B 0.9300 .
C22' C23' 1.34(4) .
C22' H22B 0.9300 .
C23' C24' 1.42(4) .
C23' H23B 0.9300 .
O10 C25 1.236(6) .
O11 C25 1.257(6) .
O12 C26 1.233(6) .
O12 Co2 2.031(3) 3_445
O13 C26 1.259(5) .
O13 Co3 1.963(3) 3_445
C25 C27 1.503(6) .
C26 C30 1.504(6) .
C27 C36 1.339(11) .
C27 C28' 1.352(11) .
C27 C28 1.439(12) .
C27 C36' 1.445(13) .
C30 C29' 1.337(10) .
C30 C31 1.406(11) .
C30 C29 1.413(12) .
C30 C31' 1.429(11) .
C28 C29 1.396(15) .
C28 H28A 0.9300 .
C29 H29A 0.9300 .
C31 C32 1.389(15) .
C31 C36 1.428(14) .
C32 C33 1.334(19) .
C32 H32A 0.9300 .
C33 C34 1.45(2) .
C33 H33A 0.9300 .
C35 C34 1.327(19) .
C35 C36 1.398(14) .
C35 H35A 0.9300 .
C34 H34A 0.9300 .
C28' C29' 1.411(13) .
C28' H28B 0.9300 .
C29' H29B 0.9300 .
C31' C36' 1.403(16) .
C31' C32' 1.406(16) .
C32' C33' 1.380(19) .
C32' H32B 0.9300 .
C33' C34' 1.38(2) .
C33' H33B 0.9300 .
C34' C35' 1.33(2) .
C34' H34B 0.9300 .
C35' C36' 1.424(17) .
C35' H35B 0.9300 .
N1 C40 1.288(19) .
N1 C39 1.38(2) .
N1 C37 1.417(16) .
N2 C40 1.240(19) .
N2 C38 1.37(2) .
N2 C41 1.50(2) .
C37 H37A 0.9601 .
C37 H37B 0.9601 .
C37 H37C 0.9602 .
C38 C39 1.28(2) .
C38 H38A 0.9600 .
C39 H39A 0.9599 .
C40 H40A 0.9600 .
C41 C42 1.49(2) .
C41 H41A 0.9598 .
C41 H41B 0.9602 .
C42 C43 1.55(3) .
C42 H42A 0.9700 .
C42 H42B 0.9700 .
C43 C44 1.52(3) .
C43 H43A 0.9700 .
C43 H43B 0.9700 .
C44 H44A 0.9600 .
C44 H44B 0.9600 .
C44 H44C 0.9600 .
N1' C38' 1.33(2) .
N1' C37' 1.384(18) .
N1' C40' 1.42(3) .
N2' C38' 1.30(2) .
N2' C39' 1.39(2) .
N2' C41' 1.487(10) .
C37' H37D 0.9599 .
C37' H37E 0.9601 .
C37' H37F 0.9599 .
C38' H38B 0.9602 .
C39' C40' 1.22(2) .
C39' H39B 0.9599 .
C40' H40B 0.9601 .
C41' C42' 1.504(10) .
C41' H41C 0.9601 .
C41' H41D 0.9600 .
C42' C43' 1.508(10) .
C42' H42C 0.9700 .
C42' H42D 0.9700 .
C43' C44' 1.492(10) .
C43' H43C 0.9700 .
C43' H43D 0.9700 .
C44' H44D 0.9600 .
C44' H44G 0.9600 .
C44' H44E 0.9600 .
