#------------------------------------------------------------------------------
#$Date: 2017-07-11 15:10:40 +0300 (Tue, 11 Jul 2017) $
#$Revision: 198633 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/10/85/7108515.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_7108515
loop_
_publ_author_name
'Ling Qin'
'Jin-Song Hu'
'Ming-Dao Zhang'
'Zi-Jian Guo'
'He-Gen Zheng'
_publ_section_title
;
 Structure-property relationship of homochiral and achiral supramolecular
 isomers obtained by one-pot synthesis
;
_journal_name_full               Chem.Commun.
_journal_page_first              10757
_journal_paper_doi               10.1039/c2cc36003a
_journal_volume                  48
_journal_year                    2012
_chemical_formula_moiety         'C112 H82 Co5 N10 O21'
_chemical_formula_sum            'C112 H82 Co5 N10 O21'
_chemical_formula_weight         2198.53
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 108.5660(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   27.4499(17)
_cell_length_b                   17.0811(10)
_cell_length_c                   29.4964(18)
_cell_measurement_reflns_used    9429
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.364
_cell_measurement_theta_min      2.208
_cell_volume                     13110.4(14)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_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  0.0619
_diffrn_reflns_av_sigmaI/netI    0.0555
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            58499
_diffrn_reflns_theta_full        27.53
_diffrn_reflns_theta_max         27.53
_diffrn_reflns_theta_min         1.43
_exptl_absorpt_coefficient_mu    0.679
_exptl_absorpt_correction_T_max  0.8649
_exptl_absorpt_correction_T_min  0.8326
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.114
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4508
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.22
_platon_squeeze_details
;
;
_refine_diff_density_max         0.617
_refine_diff_density_min         -0.482
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     669
_refine_ls_number_reflns         14987
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0612
_refine_ls_R_factor_gt           0.0426
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0631P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1125
_refine_ls_wR_factor_ref         0.1196
_reflns_number_gt                10940
_reflns_number_total             14987
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2cc36003a.txt
_cod_data_source_block           ql1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_hydrogen_treatment' value 'constra' was replaced with the
value 'constr' as specified in the replacement file
'src/cod-tools/trunk/data/replacement-values/replacement_values.lst'.

Automatic conversion script
Id: cif_fix_values 5376 2017-05-30 11:51:03Z andrius 
;
_cod_original_sg_symbol_Hall     ' -C 2yc'
_cod_original_sg_symbol_H-M      'C2/c '
_cod_database_code               7108515
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
C1 C 0.88268(9) 0.80089(15) 0.88245(8) 0.0361(6) Uani 1 1 d .
H1 H 0.8686 0.8488 0.8866 0.043 Uiso 1 1 calc R
C2 C 0.86675(9) 0.76720(15) 0.83769(9) 0.0412(6) Uani 1 1 d .
H2 H 0.8425 0.7922 0.8124 0.049 Uiso 1 1 calc R
C3 C 0.88705(9) 0.69605(15) 0.83059(8) 0.0351(5) Uani 1 1 d .
C4 C 0.92141(9) 0.66024(14) 0.87024(8) 0.0366(6) Uani 1 1 d .
H4 H 0.9351 0.6114 0.8674 0.044 Uiso 1 1 calc R
C5 C 0.93504(9) 0.69759(14) 0.91381(8) 0.0338(5) Uani 1 1 d .
H5 H 0.9577 0.6724 0.9401 0.041 Uiso 1 1 calc R
C6 C 0.87329(9) 0.65717(15) 0.78348(8) 0.0373(6) Uani 1 1 d .
C7 C 0.82273(10) 0.65530(16) 0.75376(9) 0.0460(7) Uani 1 1 d .
H7 H 0.7977 0.6833 0.7620 0.055 Uiso 1 1 calc R
C8 C 0.80913(9) 0.61183(15) 0.71165(9) 0.0403(6) Uani 1 1 d .
C9 C 0.84628(9) 0.57115(14) 0.69887(8) 0.0380(6) Uani 1 1 d .
H9 H 0.8374 0.5410 0.6712 0.046 Uiso 1 1 calc R
C10 C 0.89696(9) 0.57600(13) 0.72799(8) 0.0319(5) Uani 1 1 d .
C11 C 0.91069(9) 0.61756(14) 0.76972(8) 0.0350(5) Uani 1 1 d .
H11 H 0.9449 0.6194 0.7889 0.042 Uiso 1 1 calc R
C12 C 0.75422(9) 0.60948(15) 0.68136(9) 0.0415(6) Uani 1 1 d .
C13 C 0.72847(10) 0.67693(16) 0.66286(10) 0.0521(7) Uani 1 1 d .
H13 H 0.7453 0.7250 0.6689 0.062 Uiso 1 1 calc R
C14 C 0.67781(10) 0.67308(16) 0.63539(10) 0.0484(7) Uani 1 1 d .
H14 H 0.6612 0.7195 0.6229 0.058 Uiso 1 1 calc R
C15 C 0.67594(10) 0.54267(16) 0.64433(10) 0.0486(7) Uani 1 1 d .
H15 H 0.6579 0.4956 0.6391 0.058 Uiso 1 1 calc R
C16 C 0.72695(11) 0.54112(16) 0.67103(10) 0.0559(8) Uani 1 1 d .
H16 H 0.7430 0.4937 0.6821 0.067 Uiso 1 1 calc R
C17 C 0.93204(9) 0.45961(13) 0.70976(8) 0.0325(5) Uani 1 1 d .
C18 C 0.92964(10) 0.42802(14) 0.66632(8) 0.0364(5) Uani 1 1 d .
H18 H 0.9292 0.4605 0.6409 0.044 Uiso 1 1 calc R
C19 C 0.92791(10) 0.34720(14) 0.66065(8) 0.0365(6) Uani 1 1 d .
C20 C 0.92897(10) 0.30009(15) 0.69929(8) 0.0389(6) Uani 1 1 d .
H20 H 0.9272 0.2460 0.6955 0.047 Uiso 1 1 calc R
C21 C 0.93263(10) 0.33210(14) 0.74348(8) 0.0362(5) Uani 1 1 d .
C22 C 0.93372(9) 0.41323(14) 0.74830(8) 0.0357(5) Uani 1 1 d .
H22 H 0.9356 0.4359 0.7775 0.043 Uiso 1 1 calc R
C23 C 0.92704(10) 0.31230(14) 0.61434(8) 0.0385(6) Uani 1 1 d .
C24 C 0.95377(12) 0.34673(16) 0.58681(10) 0.0513(7) Uani 1 1 d .
H24 H 0.9696 0.3951 0.5955 0.062 Uiso 1 1 calc R
C25 C 0.95679(12) 0.30919(15) 0.54664(9) 0.0473(7) Uani 1 1 d .
H25 H 0.9757 0.3328 0.5292 0.057 Uiso 1 1 calc R
C26 C 0.90601(11) 0.21039(16) 0.55653(9) 0.0428(6) Uani 1 1 d .
H26 H 0.8883 0.1641 0.5457 0.051 Uiso 1 1 calc R
C27 C 0.90174(11) 0.24321(16) 0.59724(9) 0.0469(7) Uani 1 1 d .
H27 H 0.8818 0.2191 0.6135 0.056 Uiso 1 1 calc R
C28 C 0.93611(10) 0.28081(14) 0.78553(8) 0.0366(5) Uani 1 1 d .
C29 C 0.94918(14) 0.20290(18) 0.78742(10) 0.0620(9) Uani 1 1 d .
H29 H 0.9570 0.1805 0.7618 0.074 Uiso 1 1 calc R
C30 C 0.95088(14) 0.15747(17) 0.82625(10) 0.0595(9) Uani 1 1 d .
H30 H 0.9591 0.1048 0.8255 0.071 Uiso 1 1 calc R
C31 C 0.93177(13) 0.26077(16) 0.86399(9) 0.0559(8) Uani 1 1 d .
H31 H 0.9268 0.2827 0.8911 0.067 Uiso 1 1 calc R
C32 C 0.92853(14) 0.30952(17) 0.82609(9) 0.0566(8) Uani 1 1 d .
H32 H 0.9211 0.3623 0.8280 0.068 Uiso 1 1 calc R
C33 C 0.88507(8) 0.97300(13) 0.97280(7) 0.0247(4) Uani 1 1 d .
C34 C 0.83037(8) 0.99684(13) 0.96523(8) 0.0299(5) Uani 1 1 d .
C35 C 0.81631(9) 1.07446(15) 0.96622(9) 0.0384(6) Uani 1 1 d .
H35 H 0.8414 1.1132 0.9742 0.046 Uiso 1 1 calc R
C36 C 0.76510(10) 1.09471(16) 0.95544(10) 0.0480(7) Uani 1 1 d .
H36 H 0.7557 1.1469 0.9558 0.058 Uiso 1 1 calc R
C37 C 0.72859(9) 1.03754(17) 0.94424(10) 0.0473(7) Uani 1 1 d .
C38 C 0.74142(10) 0.96030(17) 0.94332(11) 0.0519(7) Uani 1 1 d .
H38 H 0.7160 0.9220 0.9356 0.062 Uiso 1 1 calc R
C39 C 0.79235(9) 0.93994(15) 0.95401(10) 0.0447(6) Uani 1 1 d .
H39 H 0.8014 0.8875 0.9537 0.054 Uiso 1 1 calc R
C40 C 0.65424(9) 1.10795(16) 0.94990(10) 0.0440(7) Uani 1 1 d .
C41 C 0.67603(10) 1.13934(19) 0.99495(10) 0.0547(8) Uani 1 1 d .
H41 H 0.7094 1.1259 1.0129 0.066 Uiso 1 1 calc R
C42 C 0.64846(9) 1.19038(16) 1.01339(9) 0.0436(6) Uani 1 1 d .
H42 H 0.6637 1.2120 1.0435 0.052 Uiso 1 1 calc R
C43 C 0.59850(8) 1.20999(13) 0.98781(8) 0.0291(5) Uani 1 1 d .
C44 C 0.57704(9) 1.17713(14) 0.94254(9) 0.0373(6) Uani 1 1 d .
H44 H 0.5433 1.1891 0.9249 0.045 Uiso 1 1 calc R
C45 C 0.60465(9) 1.12752(16) 0.92341(9) 0.0427(6) Uani 1 1 d .
H45 H 0.5900 1.1073 0.8928 0.051 Uiso 1 1 calc R
C46 C 0.56745(8) 1.26362(12) 1.00772(7) 0.0245(4) Uani 1 1 d .
C47 C 1.03553(8) 1.05344(13) 1.10311(7) 0.0260(4) Uani 1 1 d .
C48 C 1.02799(9) 1.10290(13) 1.14198(8) 0.0303(5) Uani 1 1 d .
C49 C 1.05274(12) 1.08496(17) 1.18965(9) 0.0539(8) Uani 1 1 d .
H49 H 1.0752 1.0426 1.1973 0.065 Uiso 1 1 calc R
C50 C 1.04474(15) 1.12828(18) 1.22541(9) 0.0677(10) Uani 1 1 d .
H50 H 1.0626 1.1169 1.2572 0.081 Uiso 1 1 calc R
C51 C 1.00999(13) 1.18914(15) 1.21419(9) 0.0508(8) Uani 1 1 d .
C52 C 0.98622(12) 1.20970(15) 1.16768(9) 0.0454(7) Uani 1 1 d .
H52 H 0.9641 1.2525 1.1604 0.055 Uiso 1 1 calc R
C53 C 0.99513(10) 1.16678(14) 1.13163(8) 0.0386(6) Uani 1 1 d .
H53 H 0.9789 1.1808 1.0999 0.046 Uiso 1 1 calc R
Co1 Co 1.0000 1.0000 1.0000 0.02069(10) Uani 1 2 d S
Co2 Co 0.957324(10) 0.832066(16) 0.983004(9) 0.02103(8) Uani 1 1 d .
Co3 Co 1.071209(11) 0.891170(17) 1.080895(10) 0.02508(8) Uani 1 1 d .
N1 N 0.91741(7) 0.76798(11) 0.92025(6) 0.0286(4) Uani 1 1 d .
N2 N 0.65086(7) 0.60674(11) 0.62555(7) 0.0337(4) Uani 1 1 d .
N3 N 0.93416(8) 0.24068(11) 0.53121(7) 0.0332(4) Uani 1 1 d .
N4 N 0.94149(8) 0.18411(12) 0.86473(7) 0.0359(5) Uani 1 1 d .
O1 O 0.93557(6) 0.54017(9) 0.71406(6) 0.0358(4) Uani 1 1 d .
O2 O 0.67613(6) 1.05267(13) 0.92847(8) 0.0663(7) Uani 1 1 d .
O3 O 1.0000 1.23340(15) 1.2500 0.0692(10) Uani 1 2 d S
O4 O 0.89341(5) 0.90116(8) 0.97242(5) 0.0278(3) Uani 1 1 d .
O5 O 0.91863(5) 1.02607(9) 0.97857(5) 0.0269(3) Uani 1 1 d .
O6 O 0.59044(6) 1.29968(9) 1.04572(5) 0.0309(4) Uani 1 1 d .
O7 O 0.52053(5) 1.26870(9) 0.98500(5) 0.0317(4) Uani 1 1 d .
O8 O 1.06204(6) 0.99225(9) 1.11597(5) 0.0332(4) Uani 1 1 d .
O9 O 1.01460(5) 1.07504(8) 1.06019(5) 0.0251(3) Uani 1 1 d .
O10 O 0.99669(5) 0.90343(8) 1.03866(5) 0.0221(3) Uani 1 1 d .
O11 O 0.93732(14) 1.0460(2) 0.59674(14) 0.1170(13) Uani 1 1 d .
C56 C 0.9119(2) 0.9880(5) 0.5912(2) 0.139(3) Uani 1 1 d .
H56 H 0.9121 0.9556 0.5659 0.166 Uiso 1 1 calc R
N5 N 0.8822(3) 0.9642(5) 0.6187(4) 0.238(5) Uani 1 1 d .
C55 C 0.8523(4) 0.8875(6) 0.6054(4) 0.271(6) Uani 1 1 d .
H55A H 0.8645 0.8590 0.5831 0.325 Uiso 1 1 calc R
H55B H 0.8164 0.8988 0.5910 0.325 Uiso 1 1 calc R
H55C H 0.8572 0.8566 0.6337 0.325 Uiso 1 1 calc R
C54 C 0.8907(7) 1.0275(10) 0.6658(5) 0.493(16) Uani 1 1 d .
H54A H 0.9261 1.0273 0.6854 0.592 Uiso 1 1 calc R
H54B H 0.8696 1.0112 0.6846 0.592 Uiso 1 1 calc R
H54C H 0.8810 1.0794 0.6539 0.592 Uiso 1 1 calc R
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
N1 C1 C2 123.2(2) . .
N1 C1 H1 118.4 . .
C2 C1 H1 118.4 . .
C1 C2 C3 119.5(2) . .
C1 C2 H2 120.2 . .
C3 C2 H2 120.2 . .
C2 C3 C4 117.3(2) . .
C2 C3 C6 123.0(2) . .
C4 C3 C6 119.7(2) . .
C5 C4 C3 119.5(2) . .
C5 C4 H4 120.3 . .
C3 C4 H4 120.3 . .
N1 C5 C4 123.3(2) . .
N1 C5 H5 118.4 . .
C4 C5 H5 118.4 . .
C7 C6 C11 119.1(2) . .
C7 C6 C3 120.7(2) . .
C11 C6 C3 120.1(2) . .
C6 C7 C8 120.4(2) . .
C6 C7 H7 119.8 . .
C8 C7 H7 119.8 . .
C9 C8 C7 120.0(2) . .
C9 C8 C12 121.1(2) . .
C7 C8 C12 118.9(2) . .
C8 C9 C10 118.9(2) . .
C8 C9 H9 120.5 . .
C10 C9 H9 120.5 . .
C11 C10 C9 121.6(2) . .
C11 C10 O1 118.4(2) . .
C9 C10 O1 119.92(19) . .
C10 C11 C6 119.8(2) . .
C10 C11 H11 120.1 . .
C6 C11 H11 120.1 . .
C16 C12 C13 116.9(2) . .
C16 C12 C8 122.3(2) . .
C13 C12 C8 120.8(2) . .
C14 C13 C12 119.5(2) . .
C14 C13 H13 120.2 . .
C12 C13 H13 120.2 . .
N2 C14 C13 123.9(2) . .
N2 C14 H14 118.1 . .
C13 C14 H14 118.1 . .
N2 C15 C16 124.0(2) . .
N2 C15 H15 118.0 . .
C16 C15 H15 118.0 . .
C12 C16 C15 119.9(3) . .
C12 C16 H16 120.1 . .
C15 C16 H16 120.1 . .
C18 C17 C22 121.6(2) . .
C18 C17 O1 117.3(2) . .
C22 C17 O1 121.0(2) . .
C17 C18 C19 119.5(2) . .
C17 C18 H18 120.2 . .
C19 C18 H18 120.2 . .
C20 C19 C18 119.1(2) . .
C20 C19 C23 120.9(2) . .
C18 C19 C23 120.0(2) . .
C21 C20 C19 121.3(2) . .
C21 C20 H20 119.4 . .
C19 C20 H20 119.4 . .
C20 C21 C22 118.7(2) . .
C20 C21 C28 120.9(2) . .
C22 C21 C28 120.3(2) . .
C17 C22 C21 119.7(2) . .
C17 C22 H22 120.2 . .
C21 C22 H22 120.2 . .
C27 C23 C24 116.5(2) . .
C27 C23 C19 122.6(2) . .
C24 C23 C19 120.8(2) . .
C25 C24 C23 119.7(2) . .
C25 C24 H24 120.1 . .
C23 C24 H24 120.1 . .
N3 C25 C24 123.7(2) . .
N3 C25 H25 118.2 . .
C24 C25 H25 118.2 . .
N3 C26 C27 124.0(2) . .
N3 C26 H26 118.0 . .
C27 C26 H26 118.0 . .
C26 C27 C23 119.9(2) . .
C26 C27 H27 120.0 . .
C23 C27 H27 120.0 . .
C32 C28 C29 114.9(2) . .
C32 C28 C21 121.8(2) . .
C29 C28 C21 123.2(2) . .
C30 C29 C28 121.4(3) . .
C30 C29 H29 119.3 . .
C28 C29 H29 119.3 . .
N4 C30 C29 123.9(3) . .
N4 C30 H30 118.0 . .
C29 C30 H30 118.0 . .
N4 C31 C32 124.6(2) . .
N4 C31 H31 117.7 . .
C32 C31 H31 117.7 . .
C28 C32 C31 120.4(3) . .
C28 C32 H32 119.8 . .
C31 C32 H32 119.8 . .
O4 C33 O5 125.27(19) . .
O4 C33 C34 116.3(2) . .
O5 C33 C34 118.46(19) . .
C35 C34 C39 118.9(2) . .
C35 C34 C33 121.9(2) . .
C39 C34 C33 119.1(2) . .
C36 C35 C34 120.3(2) . .
C36 C35 H35 119.8 . .
C34 C35 H35 119.8 . .
C37 C36 C35 119.5(2) . .
C37 C36 H36 120.3 . .
C35 C36 H36 120.3 . .
C36 C37 C38 121.5(2) . .
C36 C37 O2 123.5(3) . .
C38 C37 O2 114.7(2) . .
C37 C38 C39 119.2(3) . .
C37 C38 H38 120.4 . .
C39 C38 H38 120.4 . .
C38 C39 C34 120.7(2) . .
C38 C39 H39 119.7 . .
C34 C39 H39 119.7 . .
O2 C40 C45 113.8(2) . .
O2 C40 C41 126.2(2) . .
C45 C40 C41 119.9(2) . .
C42 C41 C40 120.2(2) . .
C42 C41 H41 119.9 . .
C40 C41 H41 119.9 . .
C41 C42 C43 120.9(2) . .
C41 C42 H42 119.5 . .
C43 C42 H42 119.5 . .
C42 C43 C44 118.0(2) . .
C42 C43 C46 121.8(2) . .
C44 C43 C46 120.25(19) . .
C45 C44 C43 121.5(2) . .
C45 C44 H44 119.3 . .
C43 C44 H44 119.3 . .
C44 C45 C40 119.5(2) . .
C44 C45 H45 120.3 . .
C40 C45 H45 120.3 . .
O7 C46 O6 125.57(19) . .
O7 C46 C43 116.81(18) . .
O6 C46 C43 117.62(18) . .
O8 C47 O9 125.20(19) . .
O8 C47 C48 116.53(18) . .
O9 C47 C48 118.27(18) . .
C53 C48 C49 118.1(2) . .
C53 C48 C47 121.1(2) . .
C49 C48 C47 120.7(2) . .
C50 C49 C48 121.1(3) . .
C50 C49 H49 119.4 . .
C48 C49 H49 119.4 . .
C49 C50 C51 119.6(3) . .
C49 C50 H50 120.2 . .
C51 C50 H50 120.2 . .
C52 C51 C50 120.6(2) . .
C52 C51 O3 118.4(2) . .
C50 C51 O3 121.0(2) . .
C51 C52 C53 119.6(2) . .
C51 C52 H52 120.2 . .
C53 C52 H52 120.2 . .
C52 C53 C48 120.8(2) . .
C52 C53 H53 119.6 . .
C48 C53 H53 119.6 . .
O10 Co1 O10 180.000(1) 5_777 .
O10 Co1 O9 92.94(5) 5_777 5_777
O10 Co1 O9 87.06(5) . 5_777
O10 Co1 O9 87.06(5) 5_777 .
O10 Co1 O9 92.94(5) . .
O9 Co1 O9 180.0 5_777 .
O10 Co1 O5 83.97(5) 5_777 .
O10 Co1 O5 96.03(6) . .
O9 Co1 O5 88.71(5) 5_777 .
O9 Co1 O5 91.29(5) . .
O10 Co1 O5 96.03(6) 5_777 5_777
O10 Co1 O5 83.97(5) . 5_777
O9 Co1 O5 91.29(5) 5_777 5_777
O9 Co1 O5 88.71(5) . 5_777
O5 Co1 O5 180.0 . 5_777
O7 Co2 O10 93.78(6) 3_545 .
O7 Co2 O4 172.55(6) 3_545 .
O10 Co2 O4 89.26(6) . .
O7 Co2 N1 87.11(6) 3_545 .
O10 Co2 N1 173.75(6) . .
O4 Co2 N1 89.14(6) . .
O7 Co2 N3 95.94(7) 3_545 6_566
O10 Co2 N3 90.32(6) . 6_566
O4 Co2 N3 90.84(7) . 6_566
N1 Co2 N3 95.74(7) . 6_566
O7 Co2 O9 87.15(6) 3_545 5_777
O10 Co2 O9 81.40(5) . 5_777
O4 Co2 O9 86.58(5) . 5_777
N1 Co2 O9 92.48(6) . 5_777
N3 Co2 O9 171.35(6) 6_566 5_777
O6 Co3 O10 98.04(6) 3_545 .
O6 Co3 O8 171.05(7) 3_545 .
O10 Co3 O8 87.81(6) . .
O6 Co3 N2 86.98(7) 3_545 8_566
O10 Co3 N2 173.15(7) . 8_566
O8 Co3 N2 86.67(7) . 8_566
O6 Co3 N4 92.89(7) 3_545 5_767
O10 Co3 N4 98.43(7) . 5_767
O8 Co3 N4 92.94(7) . 5_767
N2 Co3 N4 85.91(8) 8_566 5_767
O6 Co3 O5 88.26(6) 3_545 5_777
O10 Co3 O5 79.37(5) . 5_777
O8 Co3 O5 86.16(6) . 5_777
N2 Co3 O5 96.20(6) 8_566 5_777
N4 Co3 O5 177.65(6) 5_767 5_777
C5 N1 C1 117.08(19) . .
C5 N1 Co2 118.57(14) . .
C1 N1 Co2 122.76(15) . .
C15 N2 C14 115.8(2) . .
C15 N2 Co3 124.13(16) . 8_465
C14 N2 Co3 120.08(16) . 8_465
C25 N3 C26 115.9(2) . .
C25 N3 Co2 122.21(17) . 6_565
C26 N3 Co2 119.66(16) . 6_565
C30 N4 C31 114.6(2) . .
C30 N4 Co3 123.50(18) . 5_767
C31 N4 Co3 121.02(17) . 5_767
C17 O1 C10 115.24(18) . .
C40 O2 C37 122.1(2) . .
C51 O3 C51 114.4(3) . 2_757
C33 O4 Co2 135.51(14) . .
C33 O5 Co1 122.10(13) . .
C33 O5 Co3 126.04(13) . 5_777
Co1 O5 Co3 89.15(5) . 5_777
C46 O6 Co3 133.77(14) . 3_455
C46 O7 Co2 140.99(14) . 3_455
C47 O8 Co3 133.76(14) . .
C47 O9 Co1 124.39(13) . .
C47 O9 Co2 128.67(14) . 5_777
Co1 O9 Co2 87.76(5) . 5_777
Co1 O10 Co3 102.22(6) . .
Co1 O10 Co2 98.05(6) . .
Co3 O10 Co2 126.69(7) . .
O11 C56 N5 126.4(8) . .
O11 C56 H56 116.8 . .
N5 C56 H56 116.8 . .
C56 N5 C55 118.1(10) . .
C56 N5 C54 109.7(9) . .
C55 N5 C54 132.0(8) . .
N5 C55 H55A 109.5 . .
N5 C55 H55B 109.5 . .
H55A C55 H55B 109.5 . .
N5 C55 H55C 109.5 . .
H55A C55 H55C 109.5 . .
H55B C55 H55C 109.5 . .
N5 C54 H54A 109.5 . .
N5 C54 H54B 109.5 . .
H54A C54 H54B 109.5 . .
N5 C54 H54C 109.5 . .
H54A C54 H54C 109.5 . .
H54B C54 H54C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N1 1.338(3) .
C1 C2 1.378(3) .
C1 H1 0.9300 .
C2 C3 1.381(3) .
C2 H2 0.9300 .
C3 C4 1.389(3) .
C3 C6 1.477(3) .
C4 C5 1.376(3) .
C4 H4 0.9300 .
C5 N1 1.332(3) .
C5 H5 0.9300 .
C6 C7 1.386(3) .
C6 C11 1.394(3) .
C7 C8 1.392(3) .
C7 H7 0.9300 .
C8 C9 1.382(3) .
C8 C12 1.488(3) .
C9 C10 1.385(3) .
C9 H9 0.9300 .
C10 C11 1.366(3) .
C10 O1 1.394(3) .
C11 H11 0.9300 .
C12 C16 1.368(4) .
C12 C13 1.371(4) .
C13 C14 1.370(4) .
C13 H13 0.9300 .
C14 N2 1.334(3) .
C14 H14 0.9300 .
C15 N2 1.317(3) .
C15 C16 1.371(4) .
C15 H15 0.9300 .
C16 H16 0.9300 .
C17 C18 1.372(3) .
C17 C22 1.374(3) .
C17 O1 1.382(3) .
C18 C19 1.390(3) .
C18 H18 0.9300 .
C19 C20 1.388(3) .
C19 C23 1.483(3) .
C20 C21 1.387(3) .
C20 H20 0.9300 .
C21 C22 1.392(3) .
C21 C28 1.496(3) .
C22 H22 0.9300 .
C23 C27 1.381(4) .
C23 C24 1.387(4) .
C24 C25 1.373(3) .
C24 H24 0.9300 .
C25 N3 1.335(3) .
C25 H25 0.9300 .
C26 N3 1.338(3) .
C26 C27 1.364(3) .
C26 H26 0.9300 .
C27 H27 0.9300 .
C28 C32 1.369(3) .
C28 C29 1.375(4) .
C29 C30 1.372(4) .
C29 H29 0.9300 .
C30 N4 1.322(3) .
C30 H30 0.9300 .
C31 N4 1.335(3) .
C31 C32 1.374(4) .
C31 H31 0.9300 .
C32 H32 0.9300 .
C33 O4 1.249(2) .
C33 O5 1.265(3) .
C33 C34 1.502(3) .
C34 C35 1.384(3) .
C34 C39 1.387(3) .
C35 C36 1.383(3) .
C35 H35 0.9300 .
C36 C37 1.362(4) .
C36 H36 0.9300 .
C37 C38 1.368(4) .
C37 O2 1.389(3) .
C38 C39 1.376(3) .
C38 H38 0.9300 .
C39 H39 0.9300 .
C40 O2 1.376(3) .
C40 C45 1.378(3) .
C40 C41 1.380(4) .
C41 C42 1.375(3) .
C41 H41 0.9300 .
C42 C43 1.380(3) .
C42 H42 0.9300 .
C43 C44 1.394(3) .
C43 C46 1.493(3) .
C44 C45 1.372(3) .
C44 H44 0.9300 .
C45 H45 0.9300 .
C46 O7 1.251(2) .
C46 O6 1.258(2) .
C47 O8 1.261(2) .
C47 O9 1.267(2) .
C47 C48 1.491(3) .
C48 C53 1.386(3) .
C48 C49 1.387(3) .
C49 C50 1.362(4) .
C49 H49 0.9300 .
C50 C51 1.378(4) .
C50 H50 0.9300 .
C51 C52 1.364(4) .
C51 O3 1.395(3) .
C52 C53 1.376(3) .
C52 H52 0.9300 .
C53 H53 0.9300 .
Co1 O10 2.0237(14) 5_777
Co1 O10 2.0237(14) .
Co1 O9 2.1218(14) 5_777
Co1 O9 2.1218(14) .
Co1 O5 2.1650(14) .
Co1 O5 2.1650(14) 5_777
Co2 O7 2.0299(14) 3_545
Co2 O10 2.0539(14) .
Co2 O4 2.0541(14) .
Co2 N1 2.1293(17) .
Co2 N3 2.1321(19) 6_566
Co2 O9 2.3151(15) 5_777
Co3 O6 2.0361(15) 3_545
Co3 O10 2.0390(14) .
Co3 O8 2.0689(15) .
Co3 N2 2.1640(19) 8_566
Co3 N4 2.169(2) 5_767
Co3 O5 2.3374(15) 5_777
N2 Co3 2.1640(19) 8_465
N3 Co2 2.1321(19) 6_565
N4 Co3 2.169(2) 5_767
O3 C51 1.395(3) 2_757
O5 Co3 2.3374(15) 5_777
O6 Co3 2.0361(15) 3_455
O7 Co2 2.0299(14) 3_455
O9 Co2 2.3151(15) 5_777
O11 C56 1.193(8) .
C56 N5 1.380(7) .
C56 H56 0.9300 .
N5 C55 1.530(11) .
N5 C54 1.719(16) .
C55 H55A 0.9600 .
C55 H55B 0.9600 .
C55 H55C 0.9600 .
C54 H54A 0.9600 .
C54 H54B 0.9600 .
C54 H54C 0.9600 .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.001 0.493 -0.006 4456 922 ' '
2 0.000 0.956 0.250 19 1 ' '
3 0.000 0.044 0.750 19 1 ' '
4 0.500 0.456 0.250 19 1 ' '
5 0.500 0.544 0.750 19 1 ' '
