#------------------------------------------------------------------------------
#$Date: 2015-08-08 05:44:04 +0300 (Sat, 08 Aug 2015) $
#$Revision: 153229 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/58/7035807.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_7035807
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
'0.33(C216 H156 Co25.54 N24 O129.08), 1.43(C3 H7 N O)'
_chemical_formula_sum            'C76.28 H62 Co8.51 N9.43 O44.45'
_chemical_formula_weight         2323.66
_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             2015-07-07
_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                   23.9077(5)
_cell_length_b                   23.9077(5)
_cell_length_c                   17.2642(5)
_cell_measurement_reflns_used    9636
_cell_measurement_temperature    100
_cell_measurement_theta_max      72.45
_cell_measurement_theta_min      3.33
_cell_volume                     8545.8(4)
_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    'XS (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.0
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1243
_diffrn_reflns_av_unetI/netI     0.0546
_diffrn_reflns_laue_measured_fraction_full 0.990
_diffrn_reflns_laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            147932
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         72.574
_diffrn_reflns_theta_min         3.333
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    10.158
_exptl_absorpt_correction_T_max  0.7405
_exptl_absorpt_correction_T_min  0.5580
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.1432 before and 0.1008 after correction.
The Ratio of minimum to maximum transmission is 0.7535.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            'metallic reddish violet'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   reddish
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.355
_exptl_crystal_description       block
_exptl_crystal_F_000             3514
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.375
_refine_diff_density_min         -0.608
_refine_diff_density_rms         0.129
_refine_ls_abs_structure_details
;
 Flack x determined using 3646 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.013(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     663
_refine_ls_number_reflns         11216
_refine_ls_number_restraints     297
_refine_ls_restrained_S_all      1.099
_refine_ls_R_factor_all          0.0830
_refine_ls_R_factor_gt           0.0729
_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)+(0.1512P)²+2.2425P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2014
_refine_ls_wR_factor_ref         0.2107
_reflns_Friedel_coverage         0.860
_reflns_friedel_fraction_full    0.989
_reflns_friedel_fraction_max     0.989
_reflns_number_gt                9450
_reflns_number_total             11216
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5dt01895a2.cif
_cod_data_source_block           alpha-helix
_cod_depositor_comments
'Adding full bibliography for 7035806--7035807.cif.'
_cod_database_code               7035807
_audit_block_doi                 10.5517/cc14n6xx
_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.
;
_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 distances
 O20-H20B
 0.84 with sigma of 0.02
 O20-H20A
 0.84 with sigma of 0.02
 O20A-H20D
 0.84 with sigma of 0.02
 O20A-H20C
 0.84 with sigma of 0.02
3. Rigid bond restraints
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.001
4. Uiso/Uaniso restraints and constraints
Uanis(C33) \\sim Ueq, Uanis(C32) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.001
Uanis(O22) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.001
Uanis(O19) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.001
Uanis(C40) \\sim Ueq: with sigma of 0.05 and sigma for terminal atoms of 0.01
Uanis(C39) \\sim Ueq: with sigma of 0.05 and sigma for terminal atoms of 0.001
5. Others
 Sof(Co5)=0.5*FVAR(2)
 Sof(O22)=FVAR(1)
 Sof(O23)=Sof(N5)=Sof(C38)=Sof(H38)=Sof(C39)=Sof(H39A)=Sof(H39B)=Sof(H39C)=
 Sof(C40)=Sof(H40A)=Sof(H40B)=Sof(H40C)=FVAR(2)
 Sof(O20A)=Sof(H20C)=Sof(H20D)=1-FVAR(3)
 Sof(O20)=Sof(H20A)=Sof(H20B)=FVAR(3)
6.a Riding coordinates:
 O20(H20A,H20B), O20A(H20C,H20D)
6.b Rotating group:
 O19(H19A,H19B)
6.c 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), C38(H38)
6.d Idealised Me refined as rotating group:
 C36(H36A,H36B,H36C), C37(H37A,H37B,H37C), C39(H39A,H39B,H39C), C40(H40A,H40B,
 H40C)
;
_smtbx_masks_special_details
;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
436.9 e- per unit cell could be interpreted as 8 DMF (329 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 0.58717(6) 0.73142(6) 0.11098(8) 0.0209(3) Uani 1 1 d . U . . .
Co2 Co 0.44569(6) 0.61545(6) 0.20103(8) 0.0205(3) Uani 1 1 d . U . . .
Co3 Co 0.69003(7) 0.82862(8) 0.25836(9) 0.0342(4) Uani 1 1 d . U . . .
Co4 Co 0.54723(7) 0.82730(6) -0.00274(8) 0.0249(3) Uani 1 1 d . U . . .
Co5 Co 0.84454(18) 1.0000 0.3333 0.0442(15) Uani 0.513(10) 2 d S TU P . .
O1 O 0.4862(3) 0.6993(3) 0.1156(4) 0.0270(8) Uani 1 1 d . U . . .
O2 O 0.4643(3) 0.7710(3) 0.0611(4) 0.0309(10) Uani 1 1 d . U . . .
O3 O 0.3700(3) 0.5507(3) 0.2740(4) 0.0271(9) Uani 1 1 d . U . . .
O4 O 0.2751(3) 0.5274(3) 0.3243(4) 0.0358(14) Uani 1 1 d . U . . .
O5 O 0.5919(3) 0.7449(3) 0.2347(4) 0.0322(9) Uani 1 1 d . U . . .
O6 O 0.4918(3) 0.6883(3) 0.2861(4) 0.0296(9) Uani 1 1 d . U . . .
O7 O 0.7544(4) 0.9106(4) 0.3323(4) 0.0484(13) Uani 1 1 d . U . . .
O8 O 0.7599(6) 0.9565(8) 0.4467(7) 0.120(7) Uani 1 1 d . U . . .
O9 O 0.6054(3) 0.8266(3) 0.0989(4) 0.0283(9) Uani 1 1 d . U . . .
O10 O 0.6587(4) 0.8859(3) 0.2034(4) 0.0380(11) Uani 1 1 d . U . . .
O11 O 0.4991(4) 0.8675(3) -0.0634(4) 0.0343(12) Uani 1 1 d . U . . .
O12 O 0.4875(5) 0.9550(4) -0.0709(4) 0.0458(18) Uani 1 1 d . U . . .
O13 O 0.5598(3) 0.6356(3) 0.1188(4) 0.0263(9) Uani 1 1 d . U . . .
O14 O 0.5092(3) 0.5856(3) 0.2256(4) 0.0283(9) Uani 1 1 d . U . . .
O15 O 0.5912(3) 0.7238(3) -0.0065(3) 0.0288(10) Uani 1 1 d . U . . .
O16 O 0.5269(3) 0.7517(3) -0.0703(4) 0.0369(13) Uani 1 1 d . U . . .
O17 O 0.6824(3) 0.7556(3) 0.1143(4) 0.0331(10) Uani 1 1 d . U . . .
O18 O 0.7528(4) 0.8464(5) 0.1722(5) 0.0561(14) Uani 1 1 d . U . . .
O19 O 0.7194(5) 0.7712(5) 0.3125(6) 0.0605(15) Uani 1 1 d . U . A 1
H19A H 0.7468 0.7802 0.3470 0.091 Uiso 1 1 d GR . . A 1
H19B H 0.7041 0.7319 0.3055 0.091 Uiso 1 1 d GR . . A 1
O20 O 0.6237(14) 0.8792(11) -0.0825(16) 0.043(2) Uani 0.47(5) 1 d D U . B 1
H20A H 0.6582 0.9138 -0.0775 0.065 Uiso 0.47(5) 1 d DR . . B 1
H20B H 0.6262 0.8725 -0.1292 0.065 Uiso 0.47(5) 1 d DR . . B 1
O20A O 0.6421(12) 0.8869(8) -0.0573(17) 0.039(2) Uani 0.53(5) 1 d D U . B 2
H20C H 0.6760 0.8858 -0.0508 0.059 Uiso 0.53(5) 1 d DR . . B 2
H20D H 0.6509 0.9140 -0.0921 0.059 Uiso 0.53(5) 1 d DR . . B 2
O21 O 0.4078(3) 0.5484(3) 0.1075(4) 0.0274(10) Uani 1 1 d . U . . .
O22 O 0.9003(8) 0.9917(8) 0.4118(9) 0.047(2) Uani 0.513(10) 1 d . U . . .
N1 N 0.3768(3) 0.6423(3) 0.1893(4) 0.0254(10) Uani 1 1 d . U . . .
N2 N 0.6359(4) 0.8195(4) 0.3547(4) 0.0347(11) Uani 1 1 d . U . . .
N3 N 0.5731(4) 0.9109(3) 0.0568(4) 0.0278(10) Uani 1 1 d . U . . .
N4 N 0.3920(5) 0.5205(4) -0.0200(5) 0.0415(19) Uani 1 1 d . U . . .
C1 C 0.3859(4) 0.6902(4) 0.1410(6) 0.0292(16) Uani 1 1 d . U . . .
C2 C 0.3382(5) 0.7060(5) 0.1307(7) 0.037(2) Uani 1 1 d . U . . .
H2 H 0.3426 0.7366 0.0926 0.045 Uiso 1 1 calc R . . . .
C3 C 0.2839(5) 0.6763(6) 0.1771(8) 0.049(3) Uani 1 1 d . U . . .
H3 H 0.2520 0.6889 0.1738 0.059 Uiso 1 1 calc R . . . .
C4 C 0.2757(5) 0.6280(5) 0.2286(7) 0.038(2) Uani 1 1 d . U . . .
H4 H 0.2383 0.6069 0.2603 0.046 Uiso 1 1 calc R . . . .
C5 C 0.3236(4) 0.6118(4) 0.2323(5) 0.0268(14) Uani 1 1 d . U . . .
C6 C 0.4510(4) 0.7236(4) 0.1014(5) 0.0235(13) Uani 1 1 d . U . . .
C7 C 0.3224(4) 0.5586(4) 0.2838(5) 0.0261(14) Uani 1 1 d . U . . .
C8 C 0.5740(5) 0.7737(5) 0.3583(5) 0.0303(15) Uani 1 1 d . U . . .
C9 C 0.5377(6) 0.7658(5) 0.4242(6) 0.041(2) Uani 1 1 d . U . . .
H9 H 0.4938 0.7325 0.4271 0.049 Uiso 1 1 calc R . . . .
C10 C 0.5667(6) 0.8072(6) 0.4855(7) 0.050(3) Uani 1 1 d . U . . .
H10 H 0.5427 0.8025 0.5312 0.060 Uiso 1 1 calc R . . . .
C11 C 0.6286(5) 0.8541(5) 0.4810(6) 0.039(2) Uani 1 1 d . U . . .
H11 H 0.6485 0.8824 0.5236 0.046 Uiso 1 1 calc R . . . .
C12 C 0.6638(5) 0.8613(5) 0.4133(6) 0.0348(16) Uani 1 1 d . U . . .
C13 C 0.5491(4) 0.7310(4) 0.2865(5) 0.0238(12) Uani 1 1 d . U . . .
C14 C 0.7320(6) 0.9141(6) 0.3971(7) 0.056(3) Uani 1 1 d . U . . .
C15 C 0.6129(4) 0.9281(4) 0.1164(6) 0.0305(14) Uani 1 1 d . U . . .
C16 C 0.6343(5) 0.9866(4) 0.1534(6) 0.0354(18) Uani 1 1 d . U . . .
H16 H 0.6611 0.9977 0.1979 0.042 Uiso 1 1 calc R . . . .
C17 C 0.6156(5) 1.0288(4) 0.1237(6) 0.0341(18) Uani 1 1 d . U . . .
H17 H 0.6313 1.0701 0.1465 0.041 Uiso 1 1 calc R . . . .
C18 C 0.5729(5) 1.0101(4) 0.0593(6) 0.0366(18) Uani 1 1 d . U . . .
H18 H 0.5581 1.0374 0.0391 0.044 Uiso 1 1 calc R . . . .
C19 C 0.5541(5) 0.9503(4) 0.0277(5) 0.0313(15) Uani 1 1 d . U . . .
C20 C 0.6271(4) 0.8764(4) 0.1418(5) 0.0274(13) Uani 1 1 d . U . . .
C21 C 0.5086(5) 0.9228(4) -0.0412(5) 0.0271(14) Uani 1 1 d . U . . .
C22 C 0.5972(4) 0.5721(4) 0.1853(5) 0.0249(14) Uani 1 1 d . U . . .
C23 C 0.6388(4) 0.5798(5) 0.1224(5) 0.0275(16) Uani 1 1 d . U . . .
H23 H 0.6388 0.6015 0.0764 0.033 Uiso 1 1 calc R . . . .
C24 C 0.6803(4) 0.5540(4) 0.1306(5) 0.0242(15) Uani 1 1 d . U . . .
C25 C 0.6803(4) 0.5255(5) 0.1998(5) 0.0281(16) Uani 1 1 d . U . . .
H25 H 0.7096 0.5100 0.2065 0.034 Uiso 1 1 calc R . . . .
C26 C 0.6395(5) 0.5186(5) 0.2593(6) 0.0351(19) Uani 1 1 d . U . . .
H26 H 0.6397 0.4972 0.3056 0.042 Uiso 1 1 calc R . . . .
C27 C 0.5982(4) 0.5428(4) 0.2519(5) 0.0277(16) Uani 1 1 d . U . . .
H27 H 0.5704 0.5389 0.2935 0.033 Uiso 1 1 calc R . . . .
C28 C 0.5525(4) 0.6001(4) 0.1736(5) 0.0239(14) Uani 1 1 d . U . . .
C29 C 0.7214(4) 0.5576(5) 0.0631(6) 0.0318(18) Uani 1 1 d . U . . .
C30 C 0.7860(6) 0.8164(11) 0.0597(10) 0.099(7) Uani 1 1 d . U . . .
C31 C 0.7731(10) 0.7731(10) 0.0000 0.065(5) Uani 1 2 d S TU P . .
H31 H 0.7334 0.7334 0.0000 0.077 Uiso 1 2 calc RS T P . .
C32 C 0.8910(9) 0.8910(9) 0.0000 0.081(6) Uani 1 2 d S TU P . .
H32 H 0.9307 0.9307 0.0000 0.098 Uiso 1 2 calc RS T P . .
C33 C 0.8430(9) 0.8789(10) 0.0570(12) 0.099(6) Uani 1 1 d . U . . .
H33 H 0.8487 0.9117 0.0925 0.119 Uiso 1 1 calc R . . . .
C34 C 0.7349(5) 0.8065(7) 0.1195(7) 0.051(3) Uani 1 1 d . U . . .
C35 C 0.4145(7) 0.5642(5) 0.0365(6) 0.051(3) Uani 1 1 d . U . . .
H35 H 0.4364 0.6087 0.0232 0.061 Uiso 1 1 calc R . . . .
C36 C 0.3593(8) 0.4527(6) -0.0064(8) 0.058(3) Uani 1 1 d . U . . .
H36A H 0.3656 0.4444 0.0477 0.087 Uiso 1 1 calc GR . . . .
H36B H 0.3766 0.4325 -0.0408 0.087 Uiso 1 1 calc GR . . . .
H36C H 0.3130 0.4344 -0.0165 0.087 Uiso 1 1 calc GR . . . .
C37 C 0.3974(12) 0.5406(9) -0.1020(8) 0.107(9) Uani 1 1 d . U . . .
H37A H 0.3557 0.5341 -0.1198 0.161 Uiso 1 1 calc GR . . . .
H37B H 0.4099 0.5146 -0.1336 0.161 Uiso 1 1 calc GR . . . .
H37C H 0.4302 0.5863 -0.1067 0.161 Uiso 1 1 calc GR . . . .
O23 O 0.6171(15) 0.6734(15) 0.434(2) 0.171(15) Uani 0.71(2) 1 d . U . . .
N5 N 0.5259(13) 0.6273(12) 0.4574(13) 0.089(6) Uani 0.71(2) 1 d . U . . .
C38 C 0.5700(12) 0.6329(14) 0.4249(17) 0.086(8) Uani 0.71(2) 1 d . U . C .
H38 H 0.5645 0.6006 0.3888 0.103 Uiso 0.71(2) 1 calc R . . . .
C39 C 0.4548(10) 0.5810(10) 0.4301(13) 0.063(4) Uani 0.71(2) 1 d . U . C 2
H39A H 0.4521 0.5845 0.3739 0.095 Uiso 0.71(2) 1 calc GR . . C 2
H39B H 0.4258 0.5932 0.4557 0.095 Uiso 0.71(2) 1 calc GR . . C 2
H39C H 0.4420 0.5364 0.4438 0.095 Uiso 0.71(2) 1 calc GR . . C 2
C40 C 0.5279(14) 0.6479(13) 0.5301(15) 0.083(6) Uani 0.71(2) 1 d . U . C .
H40A H 0.5098 0.6109 0.5655 0.125 Uiso 0.71(2) 1 calc GR . . . .
H40B H 0.5026 0.6698 0.5335 0.125 Uiso 0.71(2) 1 calc GR . . . .
H40C H 0.5728 0.6781 0.5445 0.125 Uiso 0.71(2) 1 calc GR . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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
O1 Co1 O5 89.0(3) . .
O9 Co1 O1 88.8(2) . .
O9 Co1 O5 88.3(2) . .
O13 Co1 O1 85.7(2) . .
O13 Co1 O5 93.8(2) . .
O13 Co1 O9 174.0(3) . .
O13 Co1 O17 90.1(3) . .
O15 Co1 O1 95.7(2) . .
O15 Co1 O5 175.0(3) . .
O15 Co1 O9 90.2(3) . .
O15 Co1 O13 88.2(3) . .
O15 Co1 O17 87.6(3) . .
O17 Co1 O1 174.5(3) . .
O17 Co1 O5 87.8(3) . .
O17 Co1 O9 95.6(3) . .
O3 Co2 O1 149.7(2) . .
O3 Co2 O6 95.3(3) . .
O3 Co2 O21 90.8(2) . .
O6 Co2 O1 84.7(2) . .
O6 Co2 O21 173.9(3) . .
O14 Co2 O1 112.5(2) . .
O14 Co2 O3 97.8(2) . .
O14 Co2 O6 88.4(3) . .
O14 Co2 O21 90.3(2) . .
O14 Co2 N1 173.1(3) . .
O21 Co2 O1 90.3(2) . .
N1 Co2 O1 73.5(2) . .
N1 Co2 O3 76.2(3) . .
N1 Co2 O6 88.9(3) . .
N1 Co2 O21 93.1(3) . .
O7 Co3 O5 149.3(3) . .
O10 Co3 O5 86.8(3) . .
O10 Co3 O7 90.0(3) . .
O18 Co3 O5 113.2(3) . .
O18 Co3 O7 97.3(3) . .
O18 Co3 O10 90.0(4) . .
O18 Co3 O19 90.6(4) . .
O18 Co3 N2 172.5(3) . .
O19 Co3 O5 92.4(3) . .
O19 Co3 O7 90.6(4) . .
O19 Co3 O10 179.1(4) . .
N2 Co3 O5 74.2(3) . .
N2 Co3 O7 75.4(3) . .
N2 Co3 O10 91.4(3) . .
N2 Co3 O19 88.2(4) . .
O2 Co4 O9 88.5(3) . .
O2 Co4 O11 89.9(3) . .
O2 Co4 O20 171.8(10) . .
O2 Co4 O20A 172.6(10) . .
O11 Co4 O9 150.8(2) . .
O11 Co4 O20 85.3(9) . .
O11 Co4 O20A 96.5(8) . .
O16 Co4 O2 90.1(3) . .
O16 Co4 O9 108.7(3) . .
O16 Co4 O11 100.4(3) . .
O16 Co4 O20 84.2(7) . .
O16 Co4 O20A 92.4(6) . .
O16 Co4 N3 174.0(3) . .
O20 Co4 O9 98.9(10) . .
O20A Co4 O9 84.1(10) . .
N3 Co4 O2 95.2(3) . .
N3 Co4 O9 74.3(3) . .
N3 Co4 O11 76.8(3) . .
N3 Co4 O20 90.2(7) . .
N3 Co4 O20A 82.7(6) . .
O7 Co5 O7 119.1(6) . 4_675
O22 Co5 O7 107.3(5) 4_675 4_675
O22 Co5 O7 107.3(5) . .
O22 Co5 O7 115.9(5) 4_675 .
O22 Co5 O7 115.9(5) . 4_675
O22 Co5 O22 87.3(10) 4_675 .
Co1 O1 Co2 104.3(3) . .
C6 O1 Co1 136.0(5) . .
C6 O1 Co2 116.3(5) . .
C6 O2 Co4 128.5(6) . .
C7 O3 Co2 118.6(6) . .
Co1 O5 Co3 105.6(3) . .
C13 O5 Co1 133.0(6) . .
C13 O5 Co3 116.9(5) . .
C13 O6 Co2 126.2(6) . .
Co5 O7 Co3 143.1(4) . .
C14 O7 Co3 116.3(7) . .
C14 O7 Co5 100.1(7) . .
Co1 O9 Co4 107.0(3) . .
C20 O9 Co1 136.2(6) . .
C20 O9 Co4 114.4(6) . .
C20 O10 Co3 130.2(6) . .
C21 O11 Co4 117.8(6) . .
C28 O13 Co1 132.9(6) . .
C28 O14 Co2 113.9(5) . .
C29 O15 Co1 136.3(6) 6 .
C29 O16 Co4 120.7(6) 6 .
C34 O17 Co1 135.7(8) . .
C34 O18 Co3 116.9(8) . .
Co3 O19 H19A 130.1 . .
Co3 O19 H19B 126.0 . .
H19A O19 H19B 103.9 . .
Co4 O20 H20A 130.5 . .
Co4 O20 H20B 129.8 . .
H20A O20 H20B 99.4 . .
Co4 O20A H20C 129.0 . .
Co4 O20A H20D 126.2 . .
H20C O20A H20D 104.6 . .
C35 O21 Co2 124.4(6) . .
C1 N1 Co2 120.9(6) . .
C5 N1 Co2 118.1(6) . .
C5 N1 C1 121.0(7) . .
C8 N2 Co3 120.6(6) . .
C8 N2 C12 120.7(8) . .
C12 N2 Co3 118.6(7) . .
C15 N3 Co4 120.9(6) . .
C15 N3 C19 121.5(8) . .
C19 N3 Co4 117.2(6) . .
C35 N4 C36 123.3(9) . .
C35 N4 C37 120.7(10) . .
C36 N4 C37 115.9(11) . .
N1 C1 C2 120.6(8) . .
N1 C1 C6 114.6(7) . .
C2 C1 C6 124.8(8) . .
C1 C2 H2 120.8 . .
C1 C2 C3 118.4(9) . .
C3 C2 H2 120.8 . .
C2 C3 H3 119.9 . .
C2 C3 C4 120.2(9) . .
C4 C3 H3 119.9 . .
C3 C4 H4 121.0 . .
C5 C4 C3 118.1(9) . .
C5 C4 H4 121.0 . .
N1 C5 C4 121.3(8) . .
N1 C5 C7 113.0(7) . .
C4 C5 C7 125.7(8) . .
O1 C6 C1 114.6(7) . .
O2 C6 O1 127.7(8) . .
O2 C6 C1 117.7(7) . .
O3 C7 C5 113.8(7) . .
O4 C7 O3 128.3(9) . .
O4 C7 C5 117.7(8) . .
N2 C8 C9 120.9(9) . .
N2 C8 C13 114.4(8) . .
C9 C8 C13 124.6(9) . .
C8 C9 H9 120.8 . .
C10 C9 C8 118.5(10) . .
C10 C9 H9 120.8 . .
C9 C10 H10 119.7 . .
C11 C10 C9 120.5(10) . .
C11 C10 H10 119.7 . .
C10 C11 H11 120.2 . .
C10 C11 C12 119.7(10) . .
C12 C11 H11 120.2 . .
N2 C12 C11 119.6(10) . .
N2 C12 C14 114.2(9) . .
C11 C12 C14 126.1(9) . .
O5 C13 C8 113.8(8) . .
O6 C13 O5 128.8(8) . .
O6 C13 C8 117.4(8) . .
O7 C14 C12 115.3(9) . .
O8 C14 O7 126.5(11) . .
O8 C14 C12 118.2(11) . .
N3 C15 C16 121.3(9) . .
N3 C15 C20 113.3(7) . .
C16 C15 C20 125.2(9) . .
C15 C16 H16 120.9 . .
C15 C16 C17 118.3(10) . .
C17 C16 H16 120.9 . .
C16 C17 H17 120.0 . .
C16 C17 C18 120.1(8) . .
C18 C17 H17 120.0 . .
C17 C18 H18 121.7 . .
C19 C18 C17 116.5(9) . .
C19 C18 H18 121.7 . .
N3 C19 C18 122.2(9) . .
N3 C19 C21 114.5(7) . .
C18 C19 C21 123.3(9) . .
O9 C20 C15 116.5(8) . .
O10 C20 O9 126.1(8) . .
O10 C20 C15 117.4(8) . .
O11 C21 C19 113.4(8) . .
O12 C21 O11 127.4(9) . .
O12 C21 C19 119.2(8) . .
C23 C22 C28 116.1(7) . .
C27 C22 C23 121.5(8) . .
C27 C22 C28 122.4(8) . .
C22 C23 H23 121.1 . .
C24 C23 C22 117.8(8) . .
C24 C23 H23 121.1 . .
C23 C24 C29 118.8(8) . .
C25 C24 C23 118.5(8) . .
C25 C24 C29 122.7(7) . .
C24 C25 H25 118.8 . .
C26 C25 C24 122.4(8) . .
C26 C25 H25 118.8 . .
C25 C26 H26 120.1 . .
C25 C26 C27 119.8(8) . .
C27 C26 H26 120.1 . .
C22 C27 C26 119.9(8) . .
C22 C27 H27 120.1 . .
C26 C27 H27 120.1 . .
O13 C28 O14 123.2(7) . .
O13 C28 C22 121.0(7) . .
O14 C28 C22 115.8(7) . .
O15 C29 O16 126.4(8) 6 6
O15 C29 C24 117.5(8) 6 .
O16 C29 C24 116.0(8) 6 .
C31 C30 C33 119.7(15) . .
C31 C30 C34 121.8(14) . .
C33 C30 C34 117.1(14) . .
C30 C31 C30 122(2) 6 .
C30 C31 H31 119.1 6 .
C30 C31 H31 119.1 . .
C33 C32 H32 120.2 6 .
C33 C32 H32 120.2 . .
C33 C32 C33 120(2) . 6
C30 C33 H33 120.5 . .
C32 C33 C30 118.9(16) . .
C32 C33 H33 120.5 . .
O17 C34 C30 116.3(10) . .
O18 C34 O17 127.1(10) . .
O18 C34 C30 116.1(11) . .
O21 C35 N4 122.2(9) . .
O21 C35 H35 118.9 . .
N4 C35 H35 118.9 . .
N4 C36 H36A 109.5 . .
N4 C36 H36B 109.5 . .
N4 C36 H36C 109.5 . .
H36A C36 H36B 109.5 . .
H36A C36 H36C 109.5 . .
H36B C36 H36C 109.5 . .
N4 C37 H37A 109.5 . .
N4 C37 H37B 109.5 . .
N4 C37 H37C 109.5 . .
H37A C37 H37B 109.5 . .
H37A C37 H37C 109.5 . .
H37B C37 H37C 109.5 . .
C38 N5 C39 123(2) . .
C38 N5 C40 124(3) . .
C40 N5 C39 112(2) . .
O23 C38 N5 122(3) . .
O23 C38 H38 119.0 . .
N5 C38 H38 119.0 . .
N5 C39 H39A 109.5 . .
N5 C39 H39B 109.5 . .
N5 C39 H39C 109.5 . .
H39A C39 H39B 109.5 . .
H39A C39 H39C 109.5 . .
H39B C39 H39C 109.5 . .
N5 C40 H40A 109.5 . .
N5 C40 H40B 109.5 . .
N5 C40 H40C 109.5 . .
H40A C40 H40B 109.5 . .
H40A C40 H40C 109.5 . .
H40B C40 H40C 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 2.138(6) .
Co1 O5 2.154(6) .
Co1 O9 2.102(6) .
Co1 O13 2.049(6) .
Co1 O15 2.043(6) .
Co1 O17 2.050(6) .
Co2 O1 2.278(6) .
Co2 O3 2.111(6) .
Co2 O6 2.118(6) .
Co2 O14 2.020(6) .
Co2 O21 2.131(6) .
Co2 N1 2.055(7) .
Co3 O5 2.232(7) .
Co3 O7 2.197(8) .
Co3 O10 2.088(8) .
Co3 O18 2.002(8) .
Co3 O19 2.052(10) .
Co3 N2 2.051(8) .
Co4 O2 2.071(6) .
Co4 O9 2.244(6) .
Co4 O11 2.109(7) .
Co4 O16 1.997(6) .
Co4 O20 2.124(17) .
Co4 O20A 2.199(16) .
Co4 N3 2.050(7) .
Co5 O7 2.146(8) 4_675
Co5 O7 2.146(8) .
Co5 O22 1.980(16) 4_675
Co5 O22 1.980(16) .
O1 C6 1.261(10) .
O2 C6 1.228(10) .
O3 C7 1.256(11) .
O4 C7 1.216(11) .
O5 C13 1.274(11) .
O6 C13 1.233(11) .
O7 C14 1.261(14) .
O8 C14 1.236(16) .
O9 C20 1.271(11) .
O10 C20 1.256(12) .
O11 C21 1.284(10) .
O12 C21 1.223(12) .
O13 C28 1.223(11) .
O14 C28 1.279(10) .
O15 C29 1.248(12) 6
O16 C29 1.267(11) 6
O17 C34 1.240(14) .
O18 C34 1.230(14) .
O19 H19A 0.8309 .
O19 H19B 0.8305 .
O20 H20A 0.8299 .
O20 H20B 0.8300 .
O20A H20C 0.8302 .
O20A H20D 0.8299 .
O21 C35 1.270(13) .
N1 C1 1.344(11) .
N1 C5 1.332(11) .
N2 C8 1.331(13) .
N2 C12 1.343(12) .
N3 C15 1.320(13) .
N3 C19 1.331(12) .
N4 C35 1.330(14) .
N4 C36 1.425(14) .
N4 C37 1.479(16) .
C1 C2 1.381(12) .
C1 C6 1.512(12) .
C2 H2 0.9500 .
C2 C3 1.382(15) .
C3 H3 0.9500 .
C3 C4 1.391(16) .
C4 H4 0.9500 .
C4 C5 1.381(13) .
C5 C7 1.541(12) .
C8 C9 1.385(13) .
C8 C13 1.524(12) .
C9 H9 0.9500 .
C9 C10 1.376(15) .
C10 H10 0.9500 .
C10 C11 1.339(17) .
C11 H11 0.9500 .
C11 C12 1.400(14) .
C12 C14 1.507(15) .
C15 C16 1.381(12) .
C15 C20 1.504(13) .
C16 H16 0.9500 .
C16 C17 1.388(15) .
C17 H17 0.9500 .
C17 C18 1.422(15) .
C18 H18 0.9500 .
C18 C19 1.379(12) .
C19 C21 1.521(14) .
C22 C23 1.422(12) .
C22 C27 1.352(12) .
C22 C28 1.532(11) .
C23 H23 0.9500 .
C23 C24 1.411(11) .
C24 C25 1.375(13) .
C24 C29 1.501(12) .
C25 H25 0.9500 .
C25 C26 1.367(13) .
C26 H26 0.9500 .
C26 C27 1.380(12) .
C27 H27 0.9500 .
C29 O15 1.248(12) 6
C29 O16 1.267(11) 6
C30 C31 1.383(19) .
C30 C33 1.43(2) .
C30 C34 1.523(16) .
C31 C30 1.383(19) 6
C31 H31 0.9500 .
C32 H32 0.9500 .
C32 C33 1.427(18) .
C32 C33 1.427(18) 6
C33 H33 0.9500 .
C35 H35 0.9500 .
C36 H36A 0.9800 .
C36 H36B 0.9800 .
C36 H36C 0.9800 .
C37 H37A 0.9800 .
C37 H37B 0.9800 .
C37 H37C 0.9800 .
O23 C38 1.07(3) .
N5 C38 1.14(3) .
N5 C39 1.57(3) .
N5 C40 1.34(3) .
C38 H38 0.9500 .
C39 H39A 0.9800 .
C39 H39B 0.9800 .
C39 H39C 0.9800 .
C40 H40A 0.9800 .
C40 H40B 0.9800 .
C40 H40C 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
_geom_torsion_site_symmetry_4
Co1 O1 C6 O2 19.9(15) . .
Co1 O1 C6 C1 -158.4(6) . .
Co1 O5 C13 O6 25.9(14) . .
Co1 O5 C13 C8 -154.7(6) . .
Co1 O9 C20 O10 17.7(14) . .
Co1 O9 C20 C15 -161.7(6) . .
Co1 O13 C28 O14 64.8(11) . .
Co1 O13 C28 C22 -113.0(8) . .
Co1 O17 C34 O18 59(2) . .
Co1 O17 C34 C30 -129.5(14) . .
Co2 O1 C6 O2 175.4(7) . .
Co2 O1 C6 C1 -2.8(9) . .
Co2 O3 C7 O4 -178.6(8) . .
Co2 O3 C7 C5 6.4(10) . .
Co2 O6 C13 O5 6.5(13) . .
Co2 O6 C13 C8 -172.9(6) . .
Co2 O14 C28 O13 8.6(11) . .
Co2 O14 C28 C22 -173.5(5) . .
Co2 O21 C35 N4 177.5(9) . .
Co2 N1 C1 C2 177.0(8) . .
Co2 N1 C1 C6 -3.2(11) . .
Co2 N1 C5 C4 178.8(8) . .
Co2 N1 C5 C7 -1.5(10) . .
Co3 O5 C13 O6 178.4(7) . .
Co3 O5 C13 C8 -2.2(9) . .
Co3 O7 C14 O8 -179.2(17) . .
Co3 O7 C14 C12 -0.6(17) . .
Co3 O10 C20 O9 1.6(14) . .
Co3 O10 C20 C15 -178.9(6) . .
Co3 O18 C34 O17 -1(2) . .
Co3 O18 C34 C30 -172.7(13) . .
Co3 N2 C8 C9 177.7(8) . .
Co3 N2 C8 C13 -0.1(11) . .
Co3 N2 C12 C11 -177.1(8) . .
Co3 N2 C12 C14 4.5(13) . .
Co4 O2 C6 O1 2.9(14) . .
Co4 O2 C6 C1 -178.9(6) . .
Co4 O9 C20 O10 177.1(7) . .
Co4 O9 C20 C15 -2.3(9) . .
Co4 O11 C21 O12 176.6(8) . .
Co4 O11 C21 C19 -0.4(10) . .
Co4 N3 C15 C16 175.2(7) . .
Co4 N3 C15 C20 -9.2(10) . .
Co4 N3 C19 C18 -174.8(8) . .
Co4 N3 C19 C21 7.1(10) . .
Co5 O7 C14 O8 -5(2) . .
Co5 O7 C14 C12 173.5(10) . .
N1 C1 C2 C3 6.9(17) . .
N1 C1 C6 O1 3.9(12) . .
N1 C1 C6 O2 -174.6(8) . .
N1 C5 C7 O3 -3.3(11) . .
N1 C5 C7 O4 -178.9(8) . .
N2 C8 C9 C10 1.3(17) . .
N2 C8 C13 O5 1.6(12) . .
N2 C8 C13 O6 -179.0(8) . .
N2 C12 C14 O7 -2.4(18) . .
N2 C12 C14 O8 176.3(16) . .
N3 C15 C16 C17 -3.3(15) . .
N3 C15 C20 O9 7.3(12) . .
N3 C15 C20 O10 -172.2(8) . .
N3 C19 C21 O11 -4.3(12) . .
N3 C19 C21 O12 178.5(9) . .
C1 N1 C5 C4 0.4(14) . .
C1 N1 C5 C7 -179.8(8) . .
C1 C2 C3 C4 -4.9(19) . .
C2 C1 C6 O1 -176.2(10) . .
C2 C1 C6 O2 5.3(15) . .
C2 C3 C4 C5 0.8(19) . .
C3 C4 C5 N1 1.5(16) . .
C3 C4 C5 C7 -178.2(10) . .
C4 C5 C7 O3 176.5(9) . .
C4 C5 C7 O4 0.9(14) . .
C5 N1 C1 C2 -4.7(14) . .
C5 N1 C1 C6 175.1(8) . .
C6 C1 C2 C3 -173.0(11) . .
C8 N2 C12 C11 4.1(15) . .
C8 N2 C12 C14 -174.3(10) . .
C8 C9 C10 C11 0.1(19) . .
C9 C8 C13 O5 -176.2(9) . .
C9 C8 C13 O6 3.3(14) . .
C9 C10 C11 C12 0.5(19) . .
C10 C11 C12 N2 -2.6(17) . .
C10 C11 C12 C14 175.6(13) . .
C11 C12 C14 O7 179.3(12) . .
C11 C12 C14 O8 -2(2) . .
C12 N2 C8 C9 -3.5(15) . .
C12 N2 C8 C13 178.7(9) . .
C13 C8 C9 C10 178.9(10) . .
C15 N3 C19 C18 -2.2(14) . .
C15 N3 C19 C21 179.6(8) . .
C15 C16 C17 C18 3.0(15) . .
C16 C15 C20 O9 -177.3(9) . .
C16 C15 C20 O10 3.2(14) . .
C16 C17 C18 C19 -2.3(15) . .
C17 C18 C19 N3 1.9(15) . .
C17 C18 C19 C21 179.9(9) . .
C18 C19 C21 O11 177.6(9) . .
C18 C19 C21 O12 0.3(15) . .
C19 N3 C15 C16 2.9(14) . .
C19 N3 C15 C20 178.5(8) . .
C20 C15 C16 C17 -178.4(9) . .
C22 C23 C24 C25 -2.8(13) . .
C22 C23 C24 C29 176.0(8) . .
C23 C22 C27 C26 -1.1(14) . .
C23 C22 C28 O13 -11.2(12) . .
C23 C22 C28 O14 170.9(8) . .
C23 C24 C25 C26 3.2(14) . .
C23 C24 C29 O15 9.8(13) . 6
C23 C24 C29 O16 -171.7(9) . 6
C24 C25 C26 C27 -2.4(16) . .
C25 C24 C29 O15 -171.5(9) . 6
C25 C24 C29 O16 7.0(14) . 6
C25 C26 C27 C22 1.3(15) . .
C27 C22 C23 C24 1.8(14) . .
C27 C22 C28 O13 167.7(9) . .
C27 C22 C28 O14 -10.3(12) . .
C28 C22 C23 C24 -179.3(8) . .
C28 C22 C27 C26 -179.8(9) . .
C29 C24 C25 C26 -175.6(9) . .
C31 C30 C33 C32 -11(3) . .
C31 C30 C34 O17 4(3) . .
C31 C30 C34 O18 176.4(17) . .
C33 C30 C31 C30 5.6(17) . 6
C33 C30 C34 O17 170.5(19) . .
C33 C30 C34 O18 -17(3) . .
C33 C32 C33 C30 5.4(17) 6 .
C34 C30 C31 C30 172(3) . 6
C34 C30 C33 C32 -177.7(17) . .
C36 N4 C35 O21 -1(2) . .
C37 N4 C35 O21 176.4(17) . .
C39 N5 C38 O23 162(3) . .
C40 N5 C38 O23 -33(5) . .
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 -0.006 2225.2 329.5
2 0.000 0.494 0.667 28.7 0.0
3 0.494 0.000 0.333 28.7 0.0
4 0.506 0.506 0.000 28.7 0.0
