#------------------------------------------------------------------------------
#$Date: 2015-08-08 05:44:04 +0300 (Sat, 08 Aug 2015) $
#$Revision: 153229 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/58/7035806.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_7035806
loop_
_publ_author_name
'Yoo, Hyojong'
'Lee, Jeonghee'
'Kang, Philjae'
'Choi, Moon-Gun'
_publ_section_title
;
 Synthesis of cobalt cluster-based supramolecular triple-stranded
 helicates.
;
_journal_issue                   32
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              14213
_journal_page_last               14216
_journal_paper_doi               10.1039/c5dt01895a
_journal_volume                  44
_journal_year                    2015
_chemical_formula_moiety         'C75 H57 Co8 N9 O42'
_chemical_formula_sum            'C75 H57 Co8 N9 O42'
_chemical_formula_weight         2227.73
_space_group_crystal_system      trigonal
_space_group_IT_number           152
_space_group_name_Hall           'P 31 2"'
_space_group_name_H-M_alt        'P 31 2 1'
_symmetry_space_group_name_Hall  'P 31 2"'
_symmetry_space_group_name_H-M   'P 31 2 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_audit_creation_date             2015-07-06
_audit_creation_method
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_audit_update_record
;
2015-07-07 deposited with the CCDC.
2015-07-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   23.945(2)
_cell_length_b                   23.945(2)
_cell_length_c                   17.1792(16)
_cell_measurement_reflns_used    9926
_cell_measurement_temperature    120
_cell_measurement_theta_max      24.36
_cell_measurement_theta_min      3.08
_cell_volume                     8530.3(13)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_diffrn_ambient_temperature      120.0
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0799
_diffrn_reflns_av_unetI/netI     0.0408
_diffrn_reflns_laue_measured_fraction_full 0.998
_diffrn_reflns_laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            79594
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.484
_diffrn_reflns_theta_min         2.919
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.214
_exptl_absorpt_correction_T_max  0.4288
_exptl_absorpt_correction_T_min  0.2893
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.0852 before and 0.0612 after correction.
The Ratio of minimum to maximum transmission is 0.6747.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'metallic pink'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_primary    pink
_exptl_crystal_density_diffrn    1.301
_exptl_crystal_description       block
_exptl_crystal_F_000             3366
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.091
_exptl_crystal_size_min          0.066
_refine_diff_density_max         0.717
_refine_diff_density_min         -0.462
_refine_diff_density_rms         0.090
_refine_ls_abs_structure_details
;
 Flack x determined using 3351 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.007(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     679
_refine_ls_number_reflns         10527
_refine_ls_number_restraints     810
_refine_ls_restrained_S_all      1.081
_refine_ls_R_factor_all          0.0760
_refine_ls_R_factor_gt           0.0577
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0902P)²+11.0764P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1560
_refine_ls_wR_factor_ref         0.1700
_reflns_Friedel_coverage         0.855
_reflns_friedel_fraction_full    0.999
_reflns_friedel_fraction_max     0.992
_reflns_number_gt                8263
_reflns_number_total             10527
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5dt01895a2.cif
_cod_data_source_block           supramolecule
_cod_depositor_comments
'Adding full bibliography for 7035806--7035807.cif.'
_cod_original_cell_volume        8530.6(18)
_cod_database_code               7035806
_audit_block_doi                 10.5517/cc14n6tt
_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_max   0.924
_shelx_estimated_absorpt_t_min   0.636
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Restrained planarity
 C30, C31, C32, C33, C34, C35
 with sigma of 0.1
3. Uiso/Uaniso restraints and constraints
Uanis(C31) \\sim Ueq, Uanis(C32) \\sim Ueq, Uanis(C33) \\sim Ueq: with sigma of
0.03 and sigma for terminal atoms of 0.001
Uanis(C41) \\sim Ueq: with sigma of 0.04 and sigma for terminal atoms of 0.01
Uanis(C42) \\sim Ueq: with sigma of 0.05 and sigma for terminal atoms of 0.001
4. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.001
5. Others
 Fixed Sof: O17(0.5) O17A(0.5) O18(0.5) O18A(0.5) O21(0.5) H21A(0.5) H21B(0.5)
 O22(0.5) N5(0.5) C30(0.5) C31(0.5) H31(0.5) C32(0.5) H32(0.5) C33(0.5)
 H33(0.5) C34(0.5) C35(0.5) H35(0.5) C36(0.5) C36A(0.5) C40(0.5) H40(0.5)
 C41(0.5) H41A(0.5) H41B(0.5) H41C(0.5) C42(0.5) H42A(0.5) H42B(0.5) H42C(0.5)
6.a Rotating group:
 O19(H19A,H19B), O21(H21A,H21B)
6.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C9(H9), C10(H10), C11(H11), C16(H16), C17(H17),
 C18(H18), C23(H23), C25(H25), C26(H26), C27(H27), C31(H31), C32(H32), C33(H33),
  C35(H35), C37(H37), C40(H40)
6.c Fitted hexagon refined as free rotating group:
 C30(C31,C32,C33,C34,C35)
6.d Idealised Me refined as rotating group:
 C38(H38A,H38B,H38C), C39(H39A,H39B,H39C), C41(H41A,H41B,H41C), C42(H42A,H42B,
 H42C)
;
_smtbx_masks_special_details
;
The voids contained disordered
DMF with the partial occupancy. A satisfactory disorder model for
the solvent was not found, and therefore the Olex2 Solvent Mask routine
was used to mask out disordered density. The masked electron density of
156.3 e- per unit cell could be interpreted as 4 DMF (160 e-).'
;
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z+1/3'
'-x+y, -x, z+2/3'
'x-y, -y, -z+2/3'
'-x, -x+y, -z+1/3'
'y, x, -z'
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 0.27151(6) 0.41502(6) 0.88882(7) 0.0423(3) Uani 1 1 d . U . . .
Co2 Co 0.38641(5) 0.55617(6) 0.79826(7) 0.0438(3) Uani 1 1 d . U . . .
Co3 Co 0.17430(6) 0.45241(6) 1.00279(7) 0.0468(3) Uani 1 1 d . U . . .
Co4 Co 0.17776(7) 0.31282(7) 0.74049(8) 0.0589(4) Uani 1 1 d . U . . .
O1 O 0.3027(3) 0.5152(3) 0.8849(3) 0.0454(11) Uani 1 1 d . U . . .
O2 O 0.2304(3) 0.5367(3) 0.9396(4) 0.0492(13) Uani 1 1 d . U . . .
O3 O 0.4494(3) 0.6306(3) 0.7231(4) 0.0535(13) Uani 1 1 d . U . . .
O4 O 0.4722(3) 0.7260(3) 0.6739(4) 0.0573(15) Uani 1 1 d . U . . .
O5 O 0.1766(3) 0.3953(3) 0.9002(3) 0.0485(12) Uani 1 1 d . U . . .
O6 O 0.1169(3) 0.3415(3) 0.7952(4) 0.0561(13) Uani 1 1 d . U . . .
O7 O 0.1332(3) 0.4994(3) 1.0641(4) 0.0532(13) Uani 1 1 d . U . . .
O8 O 0.0441(3) 0.5071(4) 1.0710(4) 0.0619(18) Uani 1 1 d . U . . .
O9 O 0.2589(3) 0.4121(3) 0.7667(3) 0.0496(12) Uani 1 1 d . U . . .
O10 O 0.3142(3) 0.5107(3) 0.7128(4) 0.0534(13) Uani 1 1 d . U . . .
O11 O 0.1011(4) 0.2486(4) 0.6655(4) 0.0729(17) Uani 1 1 d . U . . .
O12 O 0.0636(7) 0.2370(6) 0.5476(6) 0.146(5) Uani 1 1 d . U . . .
O13 O 0.2782(3) 0.4099(3) 1.0060(3) 0.0466(12) Uani 1 1 d . U . . .
O14 O 0.2502(3) 0.4727(4) 1.0702(4) 0.0582(14) Uani 1 1 d . U . . .
O15 O 0.4412(3) 0.3665(3) 1.1185(4) 0.0503(14) Uani 1 1 d . U . . .
O16 O 0.4923(3) 0.4163(3) 1.2274(4) 0.0505(14) Uani 1 1 d . U . . .
O17 O 0.3197(11) 0.2419(12) 1.1250(15) 0.057(4) Uani 0.5 1 d . U P A -1
O17A O 0.2525(12) 0.3190(11) 0.8885(14) 0.048(3) Uani 0.5 1 d . U P A -1
O18 O 0.2477(10) 0.1671(9) 1.1801(11) 0.070(5) Uani 0.5 1 d . U P A -1
O18A O 0.1453(9) 0.2469(11) 0.8329(13) 0.059(3) Uani 0.5 1 d . U P A -1
O19 O 0.1227(4) 0.3663(4) 1.0690(4) 0.0760(18) Uani 1 1 d . U . . .
H19A H 0.0831 0.3464 1.0797 0.114 Uiso 1 1 d GR . . . .
H19B H 0.1366 0.3440 1.0902 0.114 Uiso 1 1 d GR . . . .
O20 O 0.4547(3) 0.5959(3) 0.8918(3) 0.0469(12) Uani 1 1 d . U . . .
O21 O 0.2500(9) 0.2966(9) 0.6893(13) 0.074(4) Uani 0.5 1 d . U P A 2
H21A H 0.2404 0.2632 0.6553 0.111 Uiso 0.5 1 d GR . P A 2
H21B H 0.2777 0.2877 0.7172 0.111 Uiso 0.5 1 d GR . P A 2
O22 O 0.2259(9) 0.2757(10) 0.6826(13) 0.075(4) Uani 0.5 1 d . U P A 1
N1 N 0.3591(3) 0.6249(3) 0.8099(4) 0.0449(13) Uani 1 1 d . U . . .
N2 N 0.0904(3) 0.4251(4) 0.9418(4) 0.0494(14) Uani 1 1 d . U . . .
N3 N 0.1860(4) 0.3667(4) 0.6459(5) 0.0585(15) Uani 1 1 d . U . . .
N4 N 0.4801(4) 0.6100(4) 1.0200(4) 0.0546(18) Uani 1 1 d . U . . .
N5 N 0.2971(12) 0.2416(11) 0.6519(15) 0.092(6) Uani 0.5 1 d . U P A 1
C1 C 0.3104(4) 0.6154(5) 0.8561(6) 0.052(2) Uani 1 1 d . U . . .
C2 C 0.2939(5) 0.6623(5) 0.8661(7) 0.063(3) Uani 1 1 d . U . . .
H2 H 0.2617 0.6564 0.9028 0.076 Uiso 1 1 calc R . . . .
C3 C 0.3237(5) 0.7167(5) 0.8233(6) 0.062(2) Uani 1 1 d . U . . .
H3 H 0.3126 0.7494 0.8286 0.075 Uiso 1 1 calc R . . . .
C4 C 0.3723(5) 0.7239(5) 0.7701(6) 0.058(2) Uani 1 1 d . U . . .
H4 H 0.3921 0.7601 0.7362 0.069 Uiso 1 1 calc R . . . .
C5 C 0.3899(4) 0.6781(4) 0.7686(5) 0.0449(16) Uani 1 1 d . U . . .
C6 C 0.2786(4) 0.5507(4) 0.8943(5) 0.0467(18) Uani 1 1 d . U . . .
C7 C 0.4409(4) 0.6789(5) 0.7180(6) 0.0513(19) Uani 1 1 d . U . . .
C8 C 0.0744(4) 0.3858(4) 0.8822(5) 0.0452(16) Uani 1 1 d . U . . .
C9 C 0.0152(4) 0.3640(5) 0.8459(6) 0.056(2) Uani 1 1 d . U . . .
H9 H 0.0038 0.3370 0.8014 0.067 Uiso 1 1 calc R . . . .
C10 C -0.0274(4) 0.3827(5) 0.8763(5) 0.052(2) Uani 1 1 d . U . . .
H10 H -0.0687 0.3672 0.8534 0.063 Uiso 1 1 calc R . . . .
C11 C -0.0096(4) 0.4227(5) 0.9378(5) 0.0491(18) Uani 1 1 d . U . . .
H11 H -0.0381 0.4356 0.9587 0.059 Uiso 1 1 calc R . . . .
C12 C 0.0510(4) 0.4448(5) 0.9706(5) 0.0441(16) Uani 1 1 d . U . . .
C13 C 0.1256(4) 0.3717(4) 0.8563(5) 0.0459(17) Uani 1 1 d . U . . .
C14 C 0.0784(4) 0.4877(5) 1.0407(5) 0.0463(17) Uani 1 1 d . U . . .
C15 C 0.2299(5) 0.4284(5) 0.6407(6) 0.0555(19) Uani 1 1 d . U . . .
C16 C 0.2345(6) 0.4633(6) 0.5758(6) 0.069(3) Uani 1 1 d . U . . .
H16 H 0.2650 0.5081 0.5736 0.082 Uiso 1 1 calc R . . . .
C17 C 0.1947(6) 0.4331(7) 0.5139(7) 0.077(3) Uani 1 1 d . U . . .
H17 H 0.1989 0.4570 0.4681 0.093 Uiso 1 1 calc R . . . .
C18 C 0.1489(6) 0.3688(6) 0.5171(7) 0.076(3) Uani 1 1 d . U . . .
H18 H 0.1217 0.3472 0.4740 0.091 Uiso 1 1 calc R . . . .
C19 C 0.1447(5) 0.3381(6) 0.5836(6) 0.065(2) Uani 1 1 d . U . . .
C20 C 0.2708(5) 0.4530(5) 0.7124(5) 0.0506(17) Uani 1 1 d . U . . .
C21 C 0.0983(8) 0.2679(7) 0.5996(8) 0.092(4) Uani 1 1 d . U . . .
C22 C 0.3230(4) 0.4469(4) 1.1305(5) 0.0448(17) Uani 1 1 d . U . . .
C23 C 0.3644(4) 0.4230(4) 1.1238(5) 0.0488(19) Uani 1 1 d . U . . .
H23 H 0.3653 0.4026 1.0767 0.059 Uiso 1 1 calc R . . . .
C24 C 0.4055(4) 0.4282(4) 1.1853(5) 0.0429(17) Uani 1 1 d . U . . .
C25 C 0.4043(4) 0.4595(4) 1.2525(5) 0.0470(18) Uani 1 1 d . U . . .
H25 H 0.4329 0.4651 1.2940 0.056 Uiso 1 1 calc R . . . .
C26 C 0.3620(5) 0.4828(5) 1.2597(5) 0.051(2) Uani 1 1 d . U . . .
H26 H 0.3604 0.5025 1.3070 0.061 Uiso 1 1 calc R . . . .
C27 C 0.3224(5) 0.4777(5) 1.1991(6) 0.053(2) Uani 1 1 d . U . . .
H27 H 0.2946 0.4952 1.2038 0.064 Uiso 1 1 calc R . . . .
C28 C 0.2800(4) 0.4421(4) 1.0636(5) 0.0474(18) Uani 1 1 d . U . . .
C29 C 0.4503(4) 0.4018(4) 1.1758(5) 0.0464(18) Uani 1 1 d . U . . .
C30 C 0.1795(8) 0.2230(10) 0.9478(10) 0.082(7) Uani 0.5 1 d . U P A -1
C31 C 0.1153(7) 0.1816(12) 0.9674(11) 0.145(13) Uani 0.5 1 d G U P A -1
H31 H 0.0822 0.1731 0.9309 0.174 Uiso 0.5 1 calc R . P A -1
C32 C 0.0997(5) 0.1526(13) 1.0403(12) 0.158(15) Uani 0.5 1 d G U P A -1
H32 H 0.0558 0.1243 1.0536 0.189 Uiso 0.5 1 calc R . P A -1
C33 C 0.1481(8) 0.1650(14) 1.0937(10) 0.140(13) Uani 0.5 1 d G U P A -1
H33 H 0.1374 0.1452 1.1435 0.168 Uiso 0.5 1 calc R . P A -1
C34 C 0.2123(7) 0.2064(13) 1.0741(12) 0.113(10) Uani 0.5 1 d G U P A -1
C35 C 0.2280(6) 0.2354(10) 1.0012(13) 0.094(8) Uani 0.5 1 d G U P A -1
H35 H 0.2718 0.2637 0.9879 0.113 Uiso 0.5 1 calc R . P A -1
C36 C 0.2655(16) 0.2096(16) 1.125(2) 0.077(11) Uani 0.5 1 d . U P A -1
C36A C 0.1910(14) 0.2670(14) 0.882(2) 0.055(4) Uani 0.5 1 d . U P A -1
C37 C 0.4418(5) 0.5911(6) 0.9620(6) 0.066(3) Uani 1 1 d . U . . .
H37 H 0.3972 0.5706 0.9744 0.079 Uiso 1 1 calc R . . . .
C38 C 0.5494(5) 0.6428(6) 1.0077(6) 0.072(3) Uani 1 1 d . U . . .
H38A H 0.5655 0.6135 1.0203 0.108 Uiso 1 1 calc GR . . . .
H38B H 0.5704 0.6809 1.0413 0.108 Uiso 1 1 calc GR . . . .
H38C H 0.5590 0.6562 0.9531 0.108 Uiso 1 1 calc GR . . . .
C39 C 0.4601(6) 0.6033(9) 1.1000(7) 0.117(6) Uani 1 1 d . U . . .
H39A H 0.4737 0.6460 1.1220 0.176 Uiso 1 1 calc GR . . . .
H39B H 0.4799 0.5827 1.1296 0.176 Uiso 1 1 calc GR . . . .
H39C H 0.4130 0.5767 1.1030 0.176 Uiso 1 1 calc GR . . . .
C40 C 0.2707(16) 0.2706(17) 0.704(2) 0.105(8) Uani 0.5 1 d . U P A 1
H40 H 0.2888 0.2853 0.7544 0.126 Uiso 0.5 1 calc R . P A 1
C41 C 0.2687(18) 0.2162(18) 0.596(2) 0.114(7) Uani 0.5 1 d . U P A 1
H41A H 0.2405 0.2334 0.5821 0.172 Uiso 0.5 1 calc GR . P A 1
H41B H 0.2425 0.1698 0.6060 0.172 Uiso 0.5 1 calc GR . P A 1
H41C H 0.2989 0.2239 0.5538 0.172 Uiso 0.5 1 calc GR . P A 1
C42 C 0.3430(15) 0.2228(15) 0.6871(17) 0.097(5) Uani 0.5 1 d . U P A 1
H42A H 0.3857 0.2612 0.6927 0.146 Uiso 0.5 1 calc GR . P A 1
H42B H 0.3460 0.1916 0.6531 0.146 Uiso 0.5 1 calc GR . P A 1
H42C H 0.3270 0.2034 0.7384 0.146 Uiso 0.5 1 calc GR . P A 1
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'
Co Co 0.3494 0.9721 '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'
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
O5 Co1 O1 89.2(2) . .
O5 Co1 O9 88.0(2) . .
O5 Co1 O17A 97.8(8) . .
O9 Co1 O1 88.3(2) . .
O13 Co1 O1 96.1(2) . .
O13 Co1 O5 90.2(2) . .
O13 Co1 O9 175.2(3) . .
O13 Co1 O15 88.3(2) . 6_557
O13 Co1 O17A 85.2(6) . .
O15 Co1 O1 86.7(2) 6_557 .
O15 Co1 O5 175.5(3) 6_557 .
O15 Co1 O9 93.9(2) 6_557 .
O15 Co1 O17A 86.3(7) 6_557 .
O17A Co1 O1 172.8(8) . .
O17A Co1 O9 90.7(6) . .
O3 Co2 O1 150.0(2) . .
O3 Co2 O10 93.8(3) . .
O3 Co2 O20 91.1(3) . .
O10 Co2 O1 85.1(2) . .
O10 Co2 O20 175.1(2) . .
O16 Co2 O1 112.4(2) 6_557 .
O16 Co2 O3 97.6(3) 6_557 .
O16 Co2 O10 88.1(3) 6_557 .
O16 Co2 O20 91.1(2) 6_557 .
O16 Co2 N1 172.8(3) 6_557 .
O20 Co2 O1 90.8(2) . .
N1 Co2 O1 73.7(2) . .
N1 Co2 O3 76.3(3) . .
N1 Co2 O10 88.5(3) . .
N1 Co2 O20 92.8(3) . .
O2 Co3 O5 88.9(2) . .
O2 Co3 O7 89.4(3) . .
O2 Co3 O19 176.3(3) . .
O7 Co3 O5 151.1(2) . .
O7 Co3 O19 92.9(3) . .
O14 Co3 O2 90.0(3) . .
O14 Co3 O5 107.8(2) . .
O14 Co3 O7 101.0(2) . .
O14 Co3 O19 86.7(3) . .
O14 Co3 N2 174.3(3) . .
O19 Co3 O5 90.5(3) . .
N2 Co3 O2 95.5(3) . .
N2 Co3 O5 74.1(3) . .
N2 Co3 O7 77.4(3) . .
N2 Co3 O19 87.9(3) . .
O6 Co4 O9 86.5(2) . .
O6 Co4 O11 91.0(3) . .
O6 Co4 O21 172.2(5) . .
O11 Co4 O9 149.6(3) . .
O11 Co4 O21 95.9(6) . .
O18A Co4 O6 81.5(6) . .
O18A Co4 O9 116.5(6) . .
O18A Co4 O11 93.1(6) . .
O21 Co4 O9 85.7(5) . .
O22 Co4 O6 172.8(6) . .
O22 Co4 O9 100.5(6) . .
O22 Co4 O11 82.1(6) . .
O22 Co4 O18A 96.8(9) . .
N3 Co4 O6 90.8(3) . .
N3 Co4 O9 74.2(3) . .
N3 Co4 O11 75.5(3) . .
N3 Co4 O18A 166.1(6) . .
N3 Co4 O21 87.5(7) . .
N3 Co4 O22 89.4(7) . .
Co1 O1 Co2 104.0(2) . .
C6 O1 Co1 137.6(6) . .
C6 O1 Co2 113.3(5) . .
C6 O2 Co3 128.7(6) . .
C7 O3 Co2 116.0(6) . .
Co1 O5 Co3 106.9(3) . .
C13 O5 Co1 136.4(6) . .
C13 O5 Co3 114.6(5) . .
C13 O6 Co4 128.8(6) . .
C14 O7 Co3 115.6(6) . .
Co1 O9 Co4 105.6(3) . .
C20 O9 Co1 136.5(6) . .
C20 O9 Co4 114.2(6) . .
C20 O10 Co2 126.2(6) . .
C21 O11 Co4 118.0(8) . .
C28 O13 Co1 137.0(6) . .
C28 O14 Co3 121.2(6) . .
C29 O15 Co1 131.3(6) . 6_557
C29 O16 Co2 113.0(5) . 6_557
C36A O17A Co1 122(2) . .
C36A O18A Co4 107.2(18) . .
Co3 O19 H19A 127.5 . .
Co3 O19 H19B 128.7 . .
H19A O19 H19B 103.8 . .
C37 O20 Co2 126.1(6) . .
Co4 O21 H21A 122.9 . .
Co4 O21 H21B 124.4 . .
H21A O21 H21B 91.5 . .
C40 O22 Co4 129(2) . .
C1 N1 Co2 121.4(6) . .
C5 N1 Co2 118.1(6) . .
C5 N1 C1 120.4(8) . .
C8 N2 Co3 120.8(6) . .
C8 N2 C12 122.4(8) . .
C12 N2 Co3 116.5(6) . .
C15 N3 Co4 122.5(7) . .
C15 N3 C19 118.2(9) . .
C19 N3 Co4 119.2(7) . .
C37 N4 C38 120.1(8) . .
C37 N4 C39 124.6(9) . .
C39 N4 C38 115.3(9) . .
C40 N5 C42 117(2) . .
C41 N5 C40 119(3) . .
C41 N5 C42 120(3) . .
N1 C1 C2 121.3(9) . .
N1 C1 C6 112.8(8) . .
C2 C1 C6 125.9(9) . .
C1 C2 H2 120.3 . .
C3 C2 C1 119.4(10) . .
C3 C2 H2 120.3 . .
C2 C3 H3 120.8 . .
C2 C3 C4 118.4(9) . .
C4 C3 H3 120.8 . .
C3 C4 H4 120.7 . .
C5 C4 C3 118.7(9) . .
C5 C4 H4 120.7 . .
N1 C5 C4 121.4(9) . .
N1 C5 C7 112.8(8) . .
C4 C5 C7 125.6(8) . .
O1 C6 O2 123.9(8) . .
O1 C6 C1 118.5(8) . .
O2 C6 C1 117.4(8) . .
O3 C7 C5 116.7(8) . .
O4 C7 O3 124.3(9) . .
O4 C7 C5 119.0(8) . .
N2 C8 C9 119.7(8) . .
N2 C8 C13 114.7(8) . .
C9 C8 C13 125.5(8) . .
C8 C9 H9 120.6 . .
C8 C9 C10 118.8(9) . .
C10 C9 H9 120.6 . .
C9 C10 H10 120.1 . .
C11 C10 C9 119.8(9) . .
C11 C10 H10 120.1 . .
C10 C11 H11 120.4 . .
C10 C11 C12 119.3(9) . .
C12 C11 H11 120.4 . .
N2 C12 C11 119.9(8) . .
N2 C12 C14 113.0(7) . .
C11 C12 C14 127.0(8) . .
O5 C13 C8 115.4(8) . .
O6 C13 O5 126.6(8) . .
O6 C13 C8 118.0(8) . .
O7 C14 C12 117.3(8) . .
O8 C14 O7 126.1(9) . .
O8 C14 C12 116.5(8) . .
N3 C15 C16 121.0(10) . .
N3 C15 C20 112.4(8) . .
C16 C15 C20 126.6(10) . .
C15 C16 H16 120.3 . .
C15 C16 C17 119.4(12) . .
C17 C16 H16 120.3 . .
C16 C17 H17 119.5 . .
C16 C17 C18 121.0(11) . .
C18 C17 H17 119.5 . .
C17 C18 H18 121.6 . .
C19 C18 C17 116.7(12) . .
C19 C18 H18 121.6 . .
N3 C19 C21 110.9(10) . .
C18 C19 N3 123.4(11) . .
C18 C19 C21 125.6(11) . .
O9 C20 C15 116.7(9) . .
O10 C20 O9 126.1(9) . .
O10 C20 C15 117.2(8) . .
O11 C21 C19 115.9(11) . .
O12 C21 O11 127.2(14) . .
O12 C21 C19 116.9(12) . .
C23 C22 C27 119.4(8) . .
C23 C22 C28 120.7(8) . .
C27 C22 C28 119.8(8) . .
C22 C23 H23 119.4 . .
C22 C23 C24 121.2(8) . .
C24 C23 H23 119.4 . .
C23 C24 C29 119.8(8) . .
C25 C24 C23 118.1(8) . .
C25 C24 C29 122.0(8) . .
C24 C25 H25 119.7 . .
C26 C25 C24 120.6(8) . .
C26 C25 H25 119.7 . .
C25 C26 H26 119.7 . .
C27 C26 C25 120.6(8) . .
C27 C26 H26 119.7 . .
C22 C27 H27 120.0 . .
C26 C27 C22 119.9(8) . .
C26 C27 H27 120.0 . .
O13 C28 O14 125.5(8) . .
O13 C28 C22 117.7(7) . .
O14 C28 C22 116.8(8) . .
O15 C29 O16 126.2(8) . .
O15 C29 C24 117.0(8) . .
O16 C29 C24 116.8(8) . .
C31 C30 C35 120.0 . .
C31 C30 C36A 116.1(16) . .
C35 C30 C36A 121.0(16) . .
C30 C31 H31 120.0 . .
C30 C31 C32 120.0 . .
C32 C31 H31 120.0 . .
C31 C32 H32 120.0 . .
C31 C32 C33 120.0 . .
C33 C32 H32 120.0 . .
C32 C33 H33 120.0 . .
C34 C33 C32 120.0 . .
C34 C33 H33 120.0 . .
C33 C34 C36 120.0(17) . .
C35 C34 C33 120.0 . .
C35 C34 C36 118.8(18) . .
C30 C35 H35 120.0 . .
C34 C35 C30 120.0 . .
C34 C35 H35 120.0 . .
O17 C36 O18 110(3) . .
O17 C36 C34 133(3) . .
O18 C36 C34 116(3) . .
O17A C36A C30 109(2) . .
O18A C36A O17A 136(3) . .
O18A C36A C30 115(2) . .
O20 C37 N4 128.9(10) . .
O20 C37 H37 115.5 . .
N4 C37 H37 115.5 . .
N4 C38 H38A 109.5 . .
N4 C38 H38B 109.5 . .
N4 C38 H38C 109.5 . .
H38A C38 H38B 109.5 . .
H38A C38 H38C 109.5 . .
H38B C38 H38C 109.5 . .
N4 C39 H39A 109.5 . .
N4 C39 H39B 109.5 . .
N4 C39 H39C 109.5 . .
H39A C39 H39B 109.5 . .
H39A C39 H39C 109.5 . .
H39B C39 H39C 109.5 . .
O22 C40 N5 119(3) . .
O22 C40 H40 120.6 . .
N5 C40 H40 120.6 . .
N5 C41 H41A 109.5 . .
N5 C41 H41B 109.5 . .
N5 C41 H41C 109.5 . .
H41A C41 H41B 109.5 . .
H41A C41 H41C 109.5 . .
H41B C41 H41C 109.5 . .
N5 C42 H42A 109.5 . .
N5 C42 H42B 109.5 . .
N5 C42 H42C 109.5 . .
H42A C42 H42B 109.5 . .
H42A C42 H42C 109.5 . .
H42B C42 H42C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O1 2.128(6) .
Co1 O5 2.086(6) .
Co1 O9 2.116(6) .
Co1 O13 2.029(6) .
Co1 O15 2.038(6) 6_557
Co1 O17A 2.11(2) .
Co2 O1 2.286(6) .
Co2 O3 2.106(6) .
Co2 O10 2.109(7) .
Co2 O16 2.035(6) 6_557
Co2 O20 2.146(6) .
Co2 N1 2.063(7) .
Co3 O2 2.085(6) .
Co3 O5 2.248(6) .
Co3 O7 2.111(6) .
Co3 O14 1.999(6) .
Co3 O19 2.128(8) .
Co3 N2 2.062(7) .
Co4 O6 2.118(7) .
Co4 O9 2.238(7) .
Co4 O11 2.138(8) .
Co4 O18A 2.09(2) .
Co4 O21 2.14(2) .
Co4 O22 2.03(2) .
Co4 N3 2.022(9) .
O1 C6 1.255(10) .
O2 C6 1.290(10) .
O3 C7 1.275(11) .
O4 C7 1.249(11) .
O5 C13 1.301(11) .
O6 C13 1.231(11) .
O7 C14 1.262(10) .
O8 C14 1.241(11) .
O9 C20 1.276(11) .
O10 C20 1.247(12) .
O11 C21 1.236(14) .
O12 C21 1.193(16) .
O13 C28 1.242(10) .
O14 C28 1.258(10) .
O15 Co1 2.038(6) 6_557
O15 C29 1.245(10) .
O16 Co2 2.035(6) 6_557
O16 C29 1.252(11) .
O17 C36 1.13(4) .
O17A C36A 1.38(4) .
O18 C36 1.30(4) .
O18A C36A 1.27(3) .
O19 H19A 0.8403 .
O19 H19B 0.8404 .
O20 C37 1.236(11) .
O21 H21A 0.9217 .
O21 H21B 0.9264 .
O22 C40 1.20(4) .
N1 C1 1.333(11) .
N1 C5 1.316(11) .
N2 C8 1.312(12) .
N2 C12 1.342(11) .
N3 C15 1.321(14) .
N3 C19 1.385(13) .
N4 C37 1.275(13) .
N4 C38 1.454(13) .
N4 C39 1.438(14) .
N5 C40 1.46(4) .
N5 C41 1.15(3) .
N5 C42 1.51(4) .
C1 C2 1.374(13) .
C1 C6 1.494(13) .
C2 H2 0.9500 .
C2 C3 1.348(14) .
C3 H3 0.9500 .
C3 C4 1.420(14) .
C4 H4 0.9500 .
C4 C5 1.358(13) .
C5 C7 1.490(13) .
C8 C9 1.389(12) .
C8 C13 1.492(12) .
C9 H9 0.9500 .
C9 C10 1.403(14) .
C10 H10 0.9500 .
C10 C11 1.344(13) .
C11 H11 0.9500 .
C11 C12 1.390(12) .
C12 C14 1.503(13) .
C15 C16 1.363(14) .
C15 C20 1.498(14) .
C16 H16 0.9500 .
C16 C17 1.367(17) .
C17 H17 0.9500 .
C17 C18 1.375(18) .
C18 H18 0.9500 .
C18 C19 1.334(15) .
C19 C21 1.506(18) .
C22 C23 1.375(12) .
C22 C27 1.395(13) .
C22 C28 1.508(12) .
C23 H23 0.9500 .
C23 C24 1.406(12) .
C24 C25 1.385(12) .
C24 C29 1.500(11) .
C25 H25 0.9500 .
C25 C26 1.385(12) .
C26 H26 0.9500 .
C26 C27 1.373(13) .
C27 H27 0.9500 .
C30 C31 1.3900 .
C30 C35 1.3900 .
C30 C36A 1.47(3) .
C31 H31 0.9500 .
C31 C32 1.3900 .
C32 H32 0.9500 .
C32 C33 1.3900 .
C33 H33 0.9500 .
C33 C34 1.3900 .
C34 C35 1.3900 .
C34 C36 1.51(3) .
C35 H35 0.9500 .
C37 H37 0.9500 .
C38 H38A 0.9800 .
C38 H38B 0.9800 .
C38 H38C 0.9800 .
C39 H39A 0.9800 .
C39 H39B 0.9800 .
C39 H39C 0.9800 .
C40 H40 0.9500 .
C41 H41A 0.9800 .
C41 H41B 0.9800 .
C41 H41C 0.9800 .
C42 H42A 0.9800 .
C42 H42B 0.9800 .
C42 H42C 0.9800 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
Co1 O1 C6 O2 29.3(14) .
Co1 O1 C6 C1 -155.9(7) .
Co1 O5 C13 O6 15.5(15) .
Co1 O5 C13 C8 -161.7(6) .
Co1 O9 C20 O10 27.1(14) .
Co1 O9 C20 C15 -155.0(6) .
Co1 O13 C28 O14 34.9(15) .
Co1 O13 C28 C22 -143.3(7) .
Co1 O15 C29 O16 62.4(13) 6_557
Co1 O15 C29 C24 -115.7(8) 6_557
Co1 O17A C36A O18A 59(6) .
Co1 O17A C36A C30 -126(2) .
Co2 O1 C6 O2 179.0(7) .
Co2 O1 C6 C1 -6.2(10) .
Co2 O3 C7 O4 -177.1(8) .
Co2 O3 C7 C5 3.0(11) .
Co2 O10 C20 O9 6.1(13) .
Co2 O10 C20 C15 -171.8(6) .
Co2 O16 C29 O15 8.4(12) 6_557
Co2 O16 C29 C24 -173.4(6) 6_557
Co2 O20 C37 N4 175.1(9) .
Co2 N1 C1 C2 177.5(8) .
Co2 N1 C1 C6 -1.8(11) .
Co2 N1 C5 C4 176.4(7) .
Co2 N1 C5 C7 0.5(10) .
Co3 O2 C6 O1 -5.0(13) .
Co3 O2 C6 C1 -179.8(6) .
Co3 O5 C13 O6 176.4(7) .
Co3 O5 C13 C8 -0.8(9) .
Co3 O7 C14 O8 175.5(8) .
Co3 O7 C14 C12 -2.8(10) .
Co3 O14 C28 O13 19.1(14) .
Co3 O14 C28 C22 -162.7(6) .
Co3 N2 C8 C9 174.9(7) .
Co3 N2 C8 C13 -8.9(10) .
Co3 N2 C12 C11 -173.0(6) .
Co3 N2 C12 C14 3.9(10) .
Co4 O6 C13 O5 2.8(14) .
Co4 O6 C13 C8 180.0(6) .
Co4 O9 C20 O10 -178.6(7) .
Co4 O9 C20 C15 -0.7(9) .
Co4 O11 C21 O12 171.4(17) .
Co4 O11 C21 C19 -7.9(18) .
Co4 O18A C36A O17A 1(5) .
Co4 O18A C36A C30 -174(2) .
Co4 O22 C40 N5 179.5(19) .
Co4 N3 C15 C16 179.5(8) .
Co4 N3 C15 C20 -1.1(11) .
Co4 N3 C19 C18 -175.9(9) .
Co4 N3 C19 C21 0.4(13) .
N1 C1 C2 C3 5.8(17) .
N1 C1 C6 O1 5.5(13) .
N1 C1 C6 O2 -179.3(8) .
N1 C5 C7 O3 -2.3(12) .
N1 C5 C7 O4 177.7(8) .
N2 C8 C9 C10 -2.7(14) .
N2 C8 C13 O5 6.0(11) .
N2 C8 C13 O6 -171.5(8) .
N2 C12 C14 O7 -0.6(12) .
N2 C12 C14 O8 -179.1(8) .
N3 C15 C16 C17 -2.8(17) .
N3 C15 C20 O9 1.2(12) .
N3 C15 C20 O10 179.3(8) .
N3 C19 C21 O11 5.0(18) .
N3 C19 C21 O12 -174.4(15) .
C1 N1 C5 C4 -1.6(14) .
C1 N1 C5 C7 -177.5(8) .
C1 C2 C3 C4 -1.1(17) .
C2 C1 C6 O1 -173.7(10) .
C2 C1 C6 O2 1.4(16) .
C2 C3 C4 C5 -4.7(16) .
C3 C4 C5 N1 6.2(15) .
C3 C4 C5 C7 -178.4(9) .
C4 C5 C7 O3 -178.1(10) .
C4 C5 C7 O4 2.0(15) .
C5 N1 C1 C2 -4.6(15) .
C5 N1 C1 C6 176.2(8) .
C6 C1 C2 C3 -175.0(10) .
C8 N2 C12 C11 1.0(13) .
C8 N2 C12 C14 177.8(8) .
C8 C9 C10 C11 2.2(15) .
C9 C8 C13 O5 -178.0(9) .
C9 C8 C13 O6 4.6(14) .
C9 C10 C11 C12 -0.1(14) .
C10 C11 C12 N2 -1.5(14) .
C10 C11 C12 C14 -177.8(9) .
C11 C12 C14 O7 176.0(9) .
C11 C12 C14 O8 -2.5(14) .
C12 N2 C8 C9 1.1(13) .
C12 N2 C8 C13 177.4(8) .
C13 C8 C9 C10 -178.5(9) .
C15 N3 C19 C18 3.4(16) .
C15 N3 C19 C21 179.7(10) .
C15 C16 C17 C18 2.1(19) .
C16 C15 C20 O9 -179.5(10) .
C16 C15 C20 O10 -1.4(15) .
C16 C17 C18 C19 1(2) .
C17 C18 C19 N3 -4.0(18) .
C17 C18 C19 C21 -179.8(13) .
C18 C19 C21 O11 -178.8(13) .
C18 C19 C21 O12 2(2) .
C19 N3 C15 C16 0.2(15) .
C19 N3 C15 C20 179.6(8) .
C20 C15 C16 C17 177.9(10) .
C22 C23 C24 C25 -1.6(14) .
C22 C23 C24 C29 -179.7(9) .
C23 C22 C27 C26 -1.3(15) .
C23 C22 C28 O13 7.8(13) .
C23 C22 C28 O14 -170.5(9) .
C23 C24 C25 C26 2.5(13) .
C23 C24 C29 O15 -12.2(13) .
C23 C24 C29 O16 169.5(8) .
C24 C25 C26 C27 -2.9(15) .
C25 C24 C29 O15 169.8(8) .
C25 C24 C29 O16 -8.5(13) .
C25 C26 C27 C22 2.3(15) .
C27 C22 C23 C24 1.0(14) .
C27 C22 C28 O13 -174.4(9) .
C27 C22 C28 O14 7.3(13) .
C28 C22 C23 C24 178.9(9) .
C28 C22 C27 C26 -179.2(9) .
C29 C24 C25 C26 -179.4(9) .
C30 C31 C32 C33 0.0 .
C31 C30 C35 C34 0.0 .
C31 C30 C36A O17A 157(2) .
C31 C30 C36A O18A -27(4) .
C31 C32 C33 C34 0.0 .
C32 C33 C34 C35 0.0 .
C32 C33 C34 C36 -168(3) .
C33 C34 C35 C30 0.0 .
C33 C34 C36 O17 -173(4) .
C33 C34 C36 O18 8(4) .
C35 C30 C31 C32 0.0 .
C35 C30 C36A O17A -3(4) .
C35 C30 C36A O18A 173(2) .
C35 C34 C36 O17 20(6) .
C35 C34 C36 O18 -160(3) .
C36 C34 C35 C30 168(3) .
C36A C30 C31 C32 -161(3) .
C36A C30 C35 C34 160(3) .
C38 N4 C37 O20 0.8(19) .
C39 N4 C37 O20 178.6(14) .
C41 N5 C40 O22 -11(5) .
C42 N5 C40 O22 -167(3) .
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
1 0.000 0.000 -0.954 2315.6 143.4
2 0.000 0.300 0.667 12.0 2.0
3 0.000 0.505 0.667 25.5 2.3
4 0.300 0.000 0.333 12.0 2.0
5 0.495 0.495 0.000 25.5 2.3
6 0.505 0.000 0.333 25.5 2.3
7 0.700 0.700 0.000 12.0 2.0
