#------------------------------------------------------------------------------
#$Date: 2019-11-17 07:35:45 +0200 (Sun, 17 Nov 2019) $
#$Revision: 228691 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/54/83/1548390.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_1548390
loop_
_publ_author_name
'Srinivasan, Anandi'
'Cortijo, Miguel'
'Bulicanu, Vladimir'
'Naim, Ahmad'
'Clérac, Rodolphe'
'Sainctavit, Philippe'
'Rogalev, Andrei'
'Wilhelm, Fabrice'
'Rosa, Patrick'
'Hillard, Elizabeth A.'
_publ_section_title
;
 Enantiomeric resolution and X-ray optical activity of a tricobalt
 extended metal atom chain.
;
_journal_issue                   5
_journal_name_full               'Chemical science'
_journal_page_first              1136
_journal_page_last               1143
_journal_paper_doi               10.1039/c7sc04131d
_journal_volume                  9
_journal_year                    2018
_chemical_absolute_configuration ad
_chemical_formula_moiety
'C44 H38 Co3 N14, 2(C8 H4 As2 O12), 2(C16 H36 N) [+solvent]'
_chemical_formula_sum            'C92 H118 As4 Co3 N16 O24'
_chemical_formula_weight         2308.49
_chemical_melting_point          ?
_chemical_name_common
'[Delta-Co3(dpa)4(MeCN)2[As2(Lambda-tart)2]2[TBA]2'
_space_group_crystal_system      tetragonal
_space_group_IT_number           90
_space_group_name_Hall           'P 4ab 2ab'
_space_group_name_H-M_alt        'P 4 21 2'
_symmetry_space_group_name_Hall  'P 4ab 2ab'
_symmetry_space_group_name_H-M   'P 4 21 2'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-09-14 deposited with the CCDC.
2017-12-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   20.6481(10)
_cell_length_b                   20.6481(10)
_cell_length_c                   16.8896(9)
_cell_measurement_reflns_used    9656
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      25.16
_cell_measurement_theta_min      2.21
_cell_volume                     7200.8(6)
_computing_cell_refinement       'SAINT (Bruker, 2003)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'SAINT (Bruker, 2003)'
_computing_molecular_graphics    'WinGX (Farrugia, 2012)'
_computing_publication_material  'SHELXL-2016/4 (Sheldrick, 2016)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS2013 (Sheldrick, 2008)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0462
_diffrn_reflns_av_unetI/netI     0.0122
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            265380
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.373
_diffrn_reflns_theta_min         1.395
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    1.309
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6974
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.065
_exptl_crystal_description       plate
_exptl_crystal_F_000             2374
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.256
_refine_diff_density_min         -0.171
_refine_diff_density_rms         0.035
_refine_ls_abs_structure_details
;
 Flack x determined using 2622 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.0075(19)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     319
_refine_ls_number_reflns         6625
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.0223
_refine_ls_R_factor_gt           0.0198
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0282P)²+1.5005P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0502
_refine_ls_wR_factor_ref         0.0512
_reflns_Friedel_coverage         0.761
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                6240
_reflns_number_total             6625
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7sc04131d2.cif
_cod_data_source_block           compound_2_delta_120_K
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 1548387--1548390.cif.
;
_cod_original_cell_volume        7200.8(8)
_cod_database_code               1548390
_shelx_shelxl_version_number     2014/7
_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.
;
_exptl_absorpt_special_details   'SADABS; Bruker, 2003'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-y+1/2, x+1/2, z'
'y+1/2, -x+1/2, z'
'-x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, -z'
'y, x, -z'
'-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
C1 C 0.43454(11) 0.39111(11) 0.06084(14) 0.0284(5) Uani 1 1 d . . .
C2 C 0.41147(13) 0.32712(13) 0.05347(16) 0.0390(6) Uani 1 1 d . . .
H2 H 0.3934 0.3126 0.0049 0.047 Uiso 1 1 calc R U .
C3 C 0.41545(14) 0.28587(14) 0.11749(17) 0.0449(7) Uani 1 1 d . . .
H3 H 0.3993 0.2429 0.1136 0.054 Uiso 1 1 calc R U .
C4 C 0.44326(15) 0.30738(14) 0.18815(16) 0.0440(7) Uani 1 1 d . . .
H4 H 0.4454 0.2800 0.2333 0.053 Uiso 1 1 calc R U .
C5 C 0.46730(12) 0.36893(13) 0.19047(15) 0.0329(6) Uani 1 1 d . . .
H5 H 0.4880 0.3830 0.2377 0.039 Uiso 1 1 calc R U .
C6 C 0.60955(11) 0.43591(11) 0.05986(14) 0.0286(5) Uani 1 1 d . . .
C7 C 0.67366(12) 0.41398(13) 0.05189(15) 0.0355(6) Uani 1 1 d . . .
H7 H 0.6874 0.3938 0.0043 0.043 Uiso 1 1 calc R U .
C8 C 0.71647(13) 0.42209(15) 0.11391(17) 0.0454(7) Uani 1 1 d . . .
H8 H 0.7600 0.4077 0.1093 0.055 Uiso 1 1 calc R U .
C9 C 0.69510(13) 0.45165(15) 0.18313(16) 0.0411(7) Uani 1 1 d . . .
H9 H 0.7237 0.4573 0.2267 0.049 Uiso 1 1 calc R U .
C10 C 0.63306(13) 0.47228(12) 0.18756(15) 0.0325(6) Uani 1 1 d . . .
H10 H 0.6193 0.4931 0.2348 0.039 Uiso 1 1 calc R U .
C11 C 0.5000 0.5000 0.3256(2) 0.0281(7) Uani 1 2 d S T P
C12 C 0.5000 0.5000 0.41116(18) 0.0328(8) Uani 1 2 d S T P
H12A H 0.5393 0.5214 0.4305 0.049 Uiso 0.5 1 calc R U P
H12B H 0.4989 0.4553 0.4305 0.049 Uiso 0.5 1 calc R U P
H12C H 0.4618 0.5233 0.4305 0.049 Uiso 0.5 1 calc R U P
C20 C 0.31515(13) 0.30738(12) 0.34527(14) 0.0320(6) Uani 1 1 d . . .
C21 C 0.34490(11) 0.37410(11) 0.35954(13) 0.0267(5) Uani 1 1 d . . .
H21 H 0.3523 0.3951 0.3070 0.032 Uiso 1 1 calc R U .
C22 C 0.29800(11) 0.41662(11) 0.40692(13) 0.0258(5) Uani 1 1 d . . .
H22 H 0.2586 0.4247 0.3739 0.031 Uiso 1 1 calc R U .
C23 C 0.33094(11) 0.48139(11) 0.42357(15) 0.0274(5) Uani 1 1 d . . .
C100 C 0.6192(2) 0.2808(2) 0.2147(2) 0.0748(11) Uani 1 1 d . . .
H85A H 0.5864 0.2949 0.1765 0.112 Uiso 1 1 calc R U .
H85B H 0.6623 0.2935 0.1958 0.112 Uiso 1 1 calc R U .
H85C H 0.6175 0.2336 0.2203 0.112 Uiso 1 1 calc R U .
C101 C 0.60648(15) 0.31173(16) 0.2929(2) 0.0551(9) Uani 1 1 d . . .
H84A H 0.5626 0.2994 0.3110 0.066 Uiso 1 1 calc R U .
H84B H 0.6074 0.3594 0.2865 0.066 Uiso 1 1 calc R U .
C102 C 0.65552(14) 0.29235(16) 0.3560(2) 0.0517(8) Uani 1 1 d . . .
H83A H 0.6518 0.2453 0.3666 0.062 Uiso 1 1 calc R U .
H83B H 0.6998 0.3011 0.3364 0.062 Uiso 1 1 calc R U .
C103 C 0.64438(12) 0.32953(12) 0.43210(19) 0.0417(6) Uani 1 1 d . . .
H82A H 0.6498 0.3763 0.4210 0.050 Uiso 1 1 calc R U .
H82B H 0.5990 0.3227 0.4490 0.050 Uiso 1 1 calc R U .
C104 C 0.68077(12) 0.24026(12) 0.52281(18) 0.0388(7) Uani 1 1 d . . .
H89A H 0.6949 0.2132 0.4776 0.047 Uiso 1 1 calc R U .
H89B H 0.7100 0.2309 0.5678 0.047 Uiso 1 1 calc R U .
C105 C 0.61215(13) 0.22029(13) 0.5458(2) 0.0498(8) Uani 1 1 d . . .
H86A H 0.5960 0.2489 0.5886 0.060 Uiso 1 1 calc R U .
H86B H 0.5830 0.2248 0.4996 0.060 Uiso 1 1 calc R U .
C106 C 0.61232(14) 0.15061(14) 0.5739(3) 0.0662(10) Uani 1 1 d . . .
H32A H 0.6418 0.1462 0.6198 0.079 Uiso 1 1 calc R U .
H32B H 0.6284 0.1222 0.5310 0.079 Uiso 1 1 calc R U .
C107 C 0.54362(18) 0.12947(19) 0.5980(4) 0.116(2) Uani 1 1 d . . .
H32C H 0.5446 0.0844 0.6160 0.174 Uiso 1 1 calc R U .
H32D H 0.5280 0.1573 0.6409 0.174 Uiso 1 1 calc R U .
H32E H 0.5146 0.1333 0.5523 0.174 Uiso 1 1 calc R U .
N1 N 0.43520(9) 0.43520(9) 0.0000 0.0259(5) Uani 1 2 d S T P
N2 N 0.46337(9) 0.41129(9) 0.12900(11) 0.0269(4) Uani 1 1 d . . .
N3 N 0.58935(9) 0.46490(9) 0.12829(11) 0.0266(4) Uani 1 1 d . . .
N4 N 0.43516(9) 0.56484(9) 0.0000 0.0263(5) Uani 1 2 d S T P
N5 N 0.5000 0.5000 0.25830(17) 0.0315(6) Uani 1 2 d S T P
N20 N 0.68848(9) 0.31152(9) 0.5000 0.0373(7) Uani 1 2 d S T P
O1 O 0.40547(8) 0.36942(7) 0.39920(10) 0.0265(4) Uani 1 1 d . . .
O2 O 0.34787(9) 0.26073(8) 0.37818(10) 0.0336(4) Uani 1 1 d . . .
O3 O 0.26569(9) 0.30129(9) 0.30754(11) 0.0434(5) Uani 1 1 d . . .
O4 O 0.27871(8) 0.38501(8) 0.47760(9) 0.0289(4) Uani 1 1 d . . .
O5 O 0.33791(8) 0.49350(7) 0.49839(10) 0.0296(4) Uani 1 1 d . . .
O6 O 0.34837(9) 0.51611(8) 0.36933(10) 0.0360(4) Uani 1 1 d . . .
Co1 Co 0.5000 0.5000 0.0000 0.02332(13) Uani 1 4 d S T P
Co2 Co 0.5000 0.5000 0.13734(2) 0.02367(10) Uani 1 2 d S T P
As1 As 0.42879(2) 0.28958(2) 0.43144(2) 0.02762(7) Uani 1 1 d . . .
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'
As As 0.0499 2.0058 '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
N2 C1 N1 115.2(2) . .
N2 C1 C2 120.6(2) . .
N1 C1 C2 124.0(2) . .
C3 C2 C1 119.3(2) . .
C3 C2 H2 120.3 . .
C1 C2 H2 120.3 . .
C2 C3 C4 119.9(3) . .
C2 C3 H3 120.1 . .
C4 C3 H3 120.1 . .
C5 C4 C3 118.0(2) . .
C5 C4 H4 121.0 . .
C3 C4 H4 121.0 . .
N2 C5 C4 123.7(2) . .
N2 C5 H5 118.1 . .
C4 C5 H5 118.1 . .
N3 C6 N4 115.1(2) . 2_665
N3 C6 C7 120.6(2) . .
N4 C6 C7 124.1(2) 2_665 .
C8 C7 C6 119.4(2) . .
C8 C7 H7 120.3 . .
C6 C7 H7 120.3 . .
C7 C8 C9 119.2(2) . .
C7 C8 H8 120.4 . .
C9 C8 H8 120.4 . .
C10 C9 C8 119.0(2) . .
C10 C9 H9 120.5 . .
C8 C9 H9 120.5 . .
C9 C10 N3 123.7(2) . .
C9 C10 H10 118.2 . .
N3 C10 H10 118.2 . .
N5 C11 C12 180.0 . .
C11 C12 H12A 109.5 . .
C11 C12 H12B 109.5 . .
H12A C12 H12B 109.5 . .
C11 C12 H12C 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
O3 C20 O2 125.9(2) . .
O3 C20 C21 121.1(2) . .
O2 C20 C21 113.0(2) . .
O1 C21 C20 111.52(19) . .
O1 C21 C22 110.40(18) . .
C20 C21 C22 110.2(2) . .
O1 C21 H21 108.2 . .
C20 C21 H21 108.2 . .
C22 C21 H21 108.2 . .
O4 C22 C23 111.93(19) . .
O4 C22 C21 110.69(18) . .
C23 C22 C21 108.46(18) . .
O4 C22 H22 108.6 . .
C23 C22 H22 108.6 . .
C21 C22 H22 108.6 . .
O6 C23 O5 126.0(2) . .
O6 C23 C22 120.6(2) . .
O5 C23 C22 113.5(2) . .
C101 C100 H85A 109.5 . .
C101 C100 H85B 109.5 . .
H85A C100 H85B 109.5 . .
C101 C100 H85C 109.5 . .
H85A C100 H85C 109.5 . .
H85B C100 H85C 109.5 . .
C100 C101 C102 112.9(3) . .
C100 C101 H84A 109.0 . .
C102 C101 H84A 109.0 . .
C100 C101 H84B 109.0 . .
C102 C101 H84B 109.0 . .
H84A C101 H84B 107.8 . .
C103 C102 C101 111.1(2) . .
C103 C102 H83A 109.4 . .
C101 C102 H83A 109.4 . .
C103 C102 H83B 109.4 . .
C101 C102 H83B 109.4 . .
H83A C102 H83B 108.0 . .
N20 C103 C102 115.3(2) . .
N20 C103 H82A 108.4 . .
C102 C103 H82A 108.4 . .
N20 C103 H82B 108.4 . .
C102 C103 H82B 108.4 . .
H82A C103 H82B 107.5 . .
C105 C104 N20 114.9(2) . .
C105 C104 H89A 108.5 . .
N20 C104 H89A 108.5 . .
C105 C104 H89B 108.5 . .
N20 C104 H89B 108.5 . .
H89A C104 H89B 107.5 . .
C106 C105 C104 109.5(2) . .
C106 C105 H86A 109.8 . .
C104 C105 H86A 109.8 . .
C106 C105 H86B 109.8 . .
C104 C105 H86B 109.8 . .
H86A C105 H86B 108.2 . .
C105 C106 C107 110.5(2) . .
C105 C106 H32A 109.6 . .
C107 C106 H32A 109.6 . .
C105 C106 H32B 109.6 . .
C107 C106 H32B 109.6 . .
H32A C106 H32B 108.1 . .
C106 C107 H32C 109.5 . .
C106 C107 H32D 109.5 . .
H32C C107 H32D 109.5 . .
C106 C107 H32E 109.5 . .
H32C C107 H32E 109.5 . .
H32D C107 H32E 109.5 . .
C1 N1 C1 123.2(3) . 7
C1 N1 Co1 118.41(14) . .
C1 N1 Co1 118.42(14) 7 .
C5 N2 C1 118.4(2) . .
C5 N2 Co2 121.07(17) . .
C1 N2 Co2 120.57(15) . .
C10 N3 C6 118.1(2) . .
C10 N3 Co2 121.32(16) . .
C6 N3 Co2 120.51(15) . .
C6 N4 C6 124.1(3) 7 2_665
C6 N4 Co1 117.95(14) 7 .
C6 N4 Co1 117.95(14) 2_665 .
C11 N5 Co2 180.0 . .
C103 N20 C103 106.2(3) . 8_666
C103 N20 C104 111.43(15) . .
C103 N20 C104 111.29(15) 8_666 .
C103 N20 C104 111.29(15) . 8_666
C103 N20 C104 111.43(15) 8_666 8_666
C104 N20 C104 105.3(3) . 8_666
C21 O1 As1 116.07(13) . .
C20 O2 As1 114.06(15) . .
C22 O4 As1 116.95(13) . 7_556
C23 O5 As1 112.62(14) . 7_556
N1 Co1 N1 180.0 2_665 .
N1 Co1 N4 90.0 2_665 .
N1 Co1 N4 90.0 . .
N1 Co1 N4 90.000(1) 2_665 2_665
N1 Co1 N4 90.000(1) . 2_665
N4 Co1 N4 180.0 . 2_665
N1 Co1 Co2 90.0 2_665 7
N1 Co1 Co2 90.0 . 7
N4 Co1 Co2 90.0 . 7
N4 Co1 Co2 90.0 2_665 7
N1 Co1 Co2 90.0 2_665 .
N1 Co1 Co2 90.0 . .
N4 Co1 Co2 90.0 . .
N4 Co1 Co2 90.0 2_665 .
Co2 Co1 Co2 180.0 7 .
N2 Co2 N2 171.88(11) . 2_665
N2 Co2 N3 88.70(8) . 2_665
N2 Co2 N3 90.67(8) 2_665 2_665
N2 Co2 N3 90.67(8) . .
N2 Co2 N3 88.70(8) 2_665 .
N3 Co2 N3 171.19(11) 2_665 .
N2 Co2 N5 94.06(6) . .
N2 Co2 N5 94.06(6) 2_665 .
N3 Co2 N5 94.41(6) 2_665 .
N3 Co2 N5 94.41(6) . .
N2 Co2 Co1 85.94(6) . .
N2 Co2 Co1 85.94(6) 2_665 .
N3 Co2 Co1 85.59(6) 2_665 .
N3 Co2 Co1 85.59(6) . .
N5 Co2 Co1 180.0 . .
O4 As1 O1 103.79(7) 7_556 .
O4 As1 O2 85.80(7) 7_556 .
O1 As1 O2 85.00(7) . .
O4 As1 O5 83.93(7) 7_556 7_556
O1 As1 O5 84.45(7) . 7_556
O2 As1 O5 163.09(7) . 7_556
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N2 1.361(3) .
C1 N1 1.373(3) .
C1 C2 1.410(3) .
C2 C3 1.379(4) .
C2 H2 0.9500 .
C3 C4 1.397(4) .
C3 H3 0.9500 .
C4 C5 1.365(4) .
C4 H4 0.9500 .
C5 N2 1.360(3) .
C5 H5 0.9500 .
C6 N3 1.367(3) .
C6 N4 1.369(3) 2_665
C6 C7 1.406(3) .
C7 C8 1.381(4) .
C7 H7 0.9500 .
C8 C9 1.391(4) .
C8 H8 0.9500 .
C9 C10 1.352(4) .
C9 H9 0.9500 .
C10 N3 1.356(3) .
C10 H10 0.9500 .
C11 N5 1.136(5) .
C11 C12 1.445(4) .
C12 H12A 0.9800 .
C12 H12B 0.9800 .
C12 H12C 0.9800 .
C20 O3 1.210(3) .
C20 O2 1.301(3) .
C20 C21 1.527(3) .
C21 O1 1.422(3) .
C21 C22 1.533(3) .
C21 H21 1.0000 .
C22 O4 1.418(3) .
C22 C23 1.527(3) .
C22 H22 1.0000 .
C23 O6 1.218(3) .
C23 O5 1.296(3) .
C100 C101 1.492(5) .
C100 H85A 0.9800 .
C100 H85B 0.9800 .
C100 H85C 0.9800 .
C101 C102 1.523(4) .
C101 H84A 0.9900 .
C101 H84B 0.9900 .
C102 C103 1.514(4) .
C102 H83A 0.9900 .
C102 H83B 0.9900 .
C103 N20 1.511(3) .
C103 H82A 0.9900 .
C103 H82B 0.9900 .
C104 C105 1.526(4) .
C104 N20 1.529(3) .
C104 H89A 0.9900 .
C104 H89B 0.9900 .
C105 C106 1.515(4) .
C105 H86A 0.9900 .
C105 H86B 0.9900 .
C106 C107 1.539(4) .
C106 H32A 0.9900 .
C106 H32B 0.9900 .
C107 H32C 0.9800 .
C107 H32D 0.9800 .
C107 H32E 0.9800 .
N1 C1 1.373(3) 7
N1 Co1 1.892(3) .
N2 Co2 1.987(2) .
N3 Co2 1.988(2) .
N4 C6 1.369(3) 7
N4 C6 1.369(3) 2_665
N4 Co1 1.893(3) .
N5 Co2 2.043(3) .
N20 C103 1.511(3) 8_666
N20 C104 1.529(3) 8_666
O1 As1 1.8017(16) .
O2 As1 1.9888(17) .
O4 As1 1.7966(16) 7_556
O5 As1 2.0459(16) 7_556
Co1 N1 1.892(3) 2_665
Co1 N4 1.894(3) 2_665
Co1 Co2 2.3195(4) 7
Co1 Co2 2.3196(4) .
Co2 N2 1.987(2) 2_665
Co2 N3 1.988(2) 2_665
As1 O4 1.7966(16) 7_556
As1 O5 2.0459(16) 7_556
