#------------------------------------------------------------------------------
#$Date: 2019-11-17 07:35:45 +0200 (Sun, 17 Nov 2019) $
#$Revision: 228691 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/54/83/1548388.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_1548388
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_formula_moiety         'C44 H38 Co3 N14, C8 H4 As2 O12, 2(C2 H3 N)'
_chemical_formula_sum            'C56 H48 As2 Co3 N16 O12'
_chemical_formula_weight         1463.73
_chemical_name_common
'[Co3(dpa)4(MeCN)2][As2(tart)2] acetonitrile solvate'
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2017-09-14 deposited with the CCDC.
2017-12-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 116.941(15)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.794(4)
_cell_length_b                   19.121(4)
_cell_length_c                   19.042(4)
_cell_measurement_reflns_used    9779
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.498
_cell_measurement_theta_min      2.400
_cell_volume                     5776(2)
_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-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS2013 (Sheldrick, 2008)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.986
_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  0.0348
_diffrn_reflns_av_unetI/netI     0.0153
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            87961
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        25.190
_diffrn_reflns_theta_max         27.548
_diffrn_reflns_theta_min         2.568
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    2.067
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6627
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.683
_exptl_crystal_density_meas      ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2956
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.733
_refine_diff_density_min         -0.474
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     405
_refine_ls_number_reflns         6569
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0324
_refine_ls_R_factor_gt           0.0262
_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)+(0.0289P)²+14.0160P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0662
_refine_ls_wR_factor_ref         0.0693
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5771
_reflns_number_total             6569
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7sc04131d2.cif
_cod_data_source_block           compound_3_rac_120_K
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

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

 Adding full bibliography for 1548387--1548390.cif.
;
_cod_database_code               1548388
_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'
_shelxl_version_number           2013-4
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
C1 C 0.29053(12) 0.29000(10) 0.22185(11) 0.0154(4) Uani 1 1 d . . .
H1 H 0.2417 0.3168 0.2029 0.019 Uiso 1 1 calc R U .
C2 C 0.28914(13) 0.22449(10) 0.25162(12) 0.0187(4) Uani 1 1 d . . .
H2 H 0.2399 0.2068 0.2504 0.022 Uiso 1 1 calc R U .
C3 C 0.36310(13) 0.18554(10) 0.28353(12) 0.0177(4) Uani 1 1 d . . .
H3 H 0.3643 0.1416 0.3050 0.021 Uiso 1 1 calc R U .
C4 C 0.43462(12) 0.21255(10) 0.28307(11) 0.0158(4) Uani 1 1 d . . .
H4 H 0.4847 0.1873 0.3051 0.019 Uiso 1 1 calc R U .
C5 C 0.43147(11) 0.27848(10) 0.24904(11) 0.0131(3) Uani 1 1 d . . .
C6 C 0.29412(12) 0.50257(10) 0.26201(12) 0.0163(4) Uani 1 1 d . . .
H18 H 0.2528 0.5137 0.2117 0.020 Uiso 1 1 calc R U .
C7 C 0.29025(12) 0.53387(10) 0.32522(12) 0.0183(4) Uani 1 1 d . . .
H19 H 0.2483 0.5663 0.3179 0.022 Uiso 1 1 calc R U .
C8 C 0.31495(12) 0.53410(10) 0.06967(11) 0.0169(4) Uani 1 1 d . . .
H17 H 0.2667 0.5086 0.0386 0.020 Uiso 1 1 calc R U .
C9 C 0.32629(13) 0.59806(11) 0.04267(12) 0.0204(4) Uani 1 1 d . . .
H16 H 0.2859 0.6159 -0.0049 0.024 Uiso 1 1 calc R U .
C10 C 0.39984(13) 0.63559(10) 0.08836(12) 0.0192(4) Uani 1 1 d . . .
H15 H 0.4092 0.6788 0.0712 0.023 Uiso 1 1 calc R U .
C11 C 0.45812(12) 0.60829(10) 0.15857(11) 0.0154(4) Uani 1 1 d . . .
H14 H 0.5075 0.6327 0.1891 0.019 Uiso 1 1 calc R U .
C12 C 0.44313(11) 0.54297(9) 0.18458(11) 0.0124(3) Uani 1 1 d . . .
C13 C 0.31335(13) 0.33800(10) 0.02880(12) 0.0183(4) Uani 1 1 d . . .
H7 H 0.2605 0.3357 0.0274 0.022 Uiso 1 1 calc R U .
C14 C 0.32392(14) 0.30696(11) -0.03111(12) 0.0237(4) Uani 1 1 d . . .
H8 H 0.2787 0.2858 -0.0730 0.028 Uiso 1 1 calc R U .
C15 C 0.40379(15) 0.30776(11) -0.02785(13) 0.0236(4) Uani 1 1 d . . .
H9 H 0.4131 0.2863 -0.0671 0.028 Uiso 1 1 calc R U .
C16 C 0.46860(13) 0.34075(10) 0.03418(12) 0.0189(4) Uani 1 1 d . . .
H10 H 0.5224 0.3407 0.0376 0.023 Uiso 1 1 calc R U .
C17 C 0.45399(12) 0.37475(9) 0.09277(11) 0.0136(3) Uani 1 1 d . . .
C18 C 0.58189(11) 0.44273(9) 0.15804(11) 0.0126(3) Uani 1 1 d . . .
C19 C 0.58572(12) 0.47012(10) 0.09067(11) 0.0170(4) Uani 1 1 d . . .
H22 H 0.5454 0.4573 0.0405 0.020 Uiso 1 1 calc R U .
C20 C 0.64926(13) 0.51579(10) 0.09957(12) 0.0185(4) Uani 1 1 d . . .
H23 H 0.6517 0.5344 0.0555 0.022 Uiso 1 1 calc R U .
C21 C 0.15381(13) 0.41854(11) 0.09229(12) 0.0191(4) Uani 1 1 d . . .
C22 C 0.06409(14) 0.42317(15) 0.06803(14) 0.0316(5) Uani 1 1 d . . .
H21A H 0.0344 0.4289 0.0119 0.047 Uiso 1 1 calc R U .
H21B H 0.0531 0.4625 0.0933 0.047 Uiso 1 1 calc R U .
H21C H 0.0454 0.3811 0.0828 0.047 Uiso 1 1 calc R U .
C100 C 0.09212(13) 0.30468(11) 0.22503(12) 0.0195(4) Uani 1 1 d . . .
C101 C 0.04736(12) 0.29953(10) 0.27635(11) 0.0151(4) Uani 1 1 d . . .
H101 H 0.0633 0.2555 0.3059 0.018 Uiso 1 1 calc R U .
C102 C 0.04729(13) 0.53231(10) 0.27628(11) 0.0177(4) Uani 1 1 d . . .
H102 H 0.0702 0.5766 0.2684 0.021 Uiso 1 1 calc R U .
C103 C 0.06541(14) 0.52801(10) 0.36291(12) 0.0213(4) Uani 1 1 d . . .
C200 C 0.30203(16) 0.22572(12) 0.43905(13) 0.0284(5) Uani 1 1 d . . .
C201 C 0.37233(17) 0.17828(14) 0.47930(15) 0.0360(6) Uani 1 1 d . . .
H0AA H 0.3545 0.1312 0.4623 0.054 Uiso 1 1 calc R U .
H0AB H 0.3916 0.1816 0.5351 0.054 Uiso 1 1 calc R U .
H0AC H 0.4174 0.1906 0.4671 0.054 Uiso 1 1 calc R U .
As1 As 0.14772(2) 0.41537(2) 0.33075(2) 0.01729(6) Uani 1 1 d . . .
Co1 Co 0.35539(2) 0.41350(2) 0.17466(2) 0.01111(6) Uani 1 1 d . . .
Co2 Co 0.5000 0.40927(2) 0.2500 0.01008(8) Uani 1 2 d S T P
N1 N 0.35901(10) 0.31731(8) 0.21877(9) 0.0131(3) Uani 1 1 d . . .
N2 N 0.5000 0.31167(11) 0.2500 0.0127(4) Uani 1 2 d S T P
N3 N 0.35477(10) 0.45642(8) 0.26885(9) 0.0135(3) Uani 1 1 d . . .
N4 N 0.37103(10) 0.50669(8) 0.13962(9) 0.0127(3) Uani 1 1 d . . .
N5 N 0.5000 0.50890(11) 0.2500 0.0117(4) Uani 1 2 d S T P
N6 N 0.37588(10) 0.37180(8) 0.08982(9) 0.0132(3) Uani 1 1 d . . .
N7 N 0.51453(10) 0.40798(8) 0.15712(9) 0.0127(3) Uani 1 1 d . . .
N8 N 0.22496(10) 0.41521(9) 0.11273(10) 0.0176(3) Uani 1 1 d . . .
N200 N 0.24691(15) 0.26286(12) 0.40762(13) 0.0390(5) Uani 1 1 d . . .
O1 O 0.14112(9) 0.35864(8) 0.24018(9) 0.0217(3) Uani 1 1 d . . .
O2 O 0.06926(8) 0.35605(7) 0.33035(8) 0.0150(3) Uani 1 1 d . . .
O3 O 0.11352(10) 0.47608(8) 0.40081(8) 0.0233(3) Uani 1 1 d . . .
O4 O 0.08576(8) 0.47715(7) 0.25521(8) 0.0173(3) Uani 1 1 d . . .
O5 O 0.08064(11) 0.26089(9) 0.17440(10) 0.0316(4) Uani 1 1 d . . .
O6 O 0.03582(12) 0.57155(9) 0.39065(9) 0.0342(4) 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'
As As 0.0499 2.0058 '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
N1 C1 C2 123.58(18) . .
N1 C1 H1 118.2 . .
C2 C1 H1 118.2 . .
C1 C2 C3 118.46(18) . .
C1 C2 H2 120.8 . .
C3 C2 H2 120.8 . .
C4 C3 C2 119.41(18) . .
C4 C3 H3 120.3 . .
C2 C3 H3 120.3 . .
C3 C4 C5 119.67(18) . .
C3 C4 H4 120.2 . .
C5 C4 H4 120.2 . .
N2 C5 N1 114.72(16) . .
N2 C5 C4 124.09(17) . .
N1 C5 C4 120.89(16) . .
N3 C6 C7 123.64(18) . .
N3 C6 H18 118.2 . .
C7 C6 H18 118.2 . .
C6 C7 C20 118.13(18) . 2_655
C6 C7 H19 120.9 . .
C20 C7 H19 120.9 2_655 .
N4 C8 C9 122.88(18) . .
N4 C8 H17 118.6 . .
C9 C8 H17 118.6 . .
C8 C9 C10 118.57(18) . .
C8 C9 H16 120.7 . .
C10 C9 H16 120.7 . .
C11 C10 C9 119.53(18) . .
C11 C10 H15 120.2 . .
C9 C10 H15 120.2 . .
C10 C11 C12 119.94(18) . .
C10 C11 H14 120.0 . .
C12 C11 H14 120.0 . .
N5 C12 N4 115.32(16) . .
N5 C12 C11 124.26(17) . .
N4 C12 C11 120.15(16) . .
N6 C13 C14 123.42(19) . .
N6 C13 H7 118.3 . .
C14 C13 H7 118.3 . .
C13 C14 C15 118.63(19) . .
C13 C14 H8 120.7 . .
C15 C14 H8 120.7 . .
C16 C15 C14 119.00(19) . .
C16 C15 H9 120.5 . .
C14 C15 H9 120.5 . .
C15 C16 C17 120.44(19) . .
C15 C16 H10 119.8 . .
C17 C16 H10 119.8 . .
N6 C17 N7 115.45(16) . .
N6 C17 C16 119.74(17) . .
N7 C17 C16 124.69(17) . .
N3 C18 N7 114.99(16) 2_655 .
N3 C18 C19 119.86(17) 2_655 .
N7 C18 C19 124.85(17) . .
C20 C19 C18 119.80(18) . .
C20 C19 H22 120.1 . .
C18 C19 H22 120.1 . .
C19 C20 C7 119.60(18) . 2_655
C19 C20 H23 120.2 . .
C7 C20 H23 120.2 2_655 .
N8 C21 C22 178.8(2) . .
C21 C22 H21A 109.5 . .
C21 C22 H21B 109.5 . .
H21A C22 H21B 109.5 . .
C21 C22 H21C 109.5 . .
H21A C22 H21C 109.5 . .
H21B C22 H21C 109.5 . .
O5 C100 O1 125.17(19) . .
O5 C100 C101 120.96(19) . .
O1 C100 C101 113.87(17) . .
O2 C101 C100 111.41(16) . .
O2 C101 C101 109.65(13) . 2
C100 C101 C101 108.84(19) . 2
O2 C101 H101 109.0 . .
C100 C101 H101 109.0 . .
C101 C101 H101 109.0 2 .
O4 C102 C102 110.37(14) . 2
O4 C102 C103 111.92(16) . .
C102 C102 C103 109.8(2) 2 .
O4 C102 H102 108.2 . .
C102 C102 H102 108.2 2 .
C103 C102 H102 108.2 . .
O6 C103 O3 125.80(19) . .
O6 C103 C102 120.36(19) . .
O3 C103 C102 113.84(18) . .
N200 C200 C201 179.9(3) . .
C200 C201 H0AA 109.5 . .
C200 C201 H0AB 109.5 . .
H0AA C201 H0AB 109.5 . .
C200 C201 H0AC 109.5 . .
H0AA C201 H0AC 109.5 . .
H0AB C201 H0AC 109.5 . .
O2 As1 O4 102.56(6) . .
O2 As1 O1 84.94(6) . .
O4 As1 O1 83.75(6) . .
O2 As1 O3 84.34(6) . .
O4 As1 O3 83.92(6) . .
O1 As1 O3 161.50(6) . .
N4 Co1 N3 89.51(6) . .
N4 Co1 N6 88.93(6) . .
N3 Co1 N6 170.81(7) . .
N4 Co1 N1 171.11(6) . .
N3 Co1 N1 90.75(6) . .
N6 Co1 N1 89.41(6) . .
N4 Co1 N8 94.98(7) . .
N3 Co1 N8 92.56(7) . .
N6 Co1 N8 96.60(7) . .
N1 Co1 N8 93.89(6) . .
N4 Co1 Co2 87.33(5) . .
N3 Co1 Co2 85.04(5) . .
N6 Co1 Co2 85.84(5) . .
N1 Co1 Co2 83.84(5) . .
N8 Co1 Co2 176.67(5) . .
N2 Co2 N7 89.25(5) . 2_655
N2 Co2 N7 89.25(5) . .
N7 Co2 N7 178.51(9) 2_655 .
N2 Co2 N5 180.0 . .
N7 Co2 N5 90.75(5) 2_655 .
N7 Co2 N5 90.75(5) . .
N2 Co2 Co1 92.004(10) . .
N7 Co2 Co1 89.74(5) 2_655 .
N7 Co2 Co1 90.31(5) . .
N5 Co2 Co1 87.996(10) . .
N2 Co2 Co1 92.003(10) . 2_655
N7 Co2 Co1 90.31(5) 2_655 2_655
N7 Co2 Co1 89.74(5) . 2_655
N5 Co2 Co1 87.997(10) . 2_655
Co1 Co2 Co1 175.99(2) . 2_655
C1 N1 C5 117.92(16) . .
C1 N1 Co1 120.85(13) . .
C5 N1 Co1 121.19(12) . .
C5 N2 C5 124.7(2) 2_655 .
C5 N2 Co2 117.65(11) 2_655 .
C5 N2 Co2 117.65(11) . .
C6 N3 C18 118.56(16) . 2_655
C6 N3 Co1 121.00(13) . .
C18 N3 Co1 120.35(12) 2_655 .
C8 N4 C12 118.91(16) . .
C8 N4 Co1 121.94(13) . .
C12 N4 Co1 119.00(12) . .
C12 N5 C12 122.9(2) . 2_655
C12 N5 Co2 118.55(11) . .
C12 N5 Co2 118.55(11) 2_655 .
C13 N6 C17 118.68(16) . .
C13 N6 Co1 120.61(13) . .
C17 N6 Co1 120.68(12) . .
C18 N7 C17 124.68(16) . .
C18 N7 Co2 118.11(12) . .
C17 N7 Co2 117.13(12) . .
C21 N8 Co1 166.99(16) . .
C100 O1 As1 113.28(12) . .
C101 O2 As1 116.22(11) . .
C103 O3 As1 112.70(13) . .
C102 O4 As1 117.61(11) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N1 1.351(2) .
C1 C2 1.380(3) .
C1 H1 0.9300 .
C2 C3 1.390(3) .
C2 H2 0.9300 .
C3 C4 1.377(3) .
C3 H3 0.9300 .
C4 C5 1.407(3) .
C4 H4 0.9300 .
C5 N2 1.367(2) .
C5 N1 1.368(2) .
C6 N3 1.354(2) .
C6 C7 1.374(3) .
C6 H18 0.9300 .
C7 C20 1.390(3) 2_655
C7 H19 0.9300 .
C8 N4 1.357(2) .
C8 C9 1.376(3) .
C8 H17 0.9300 .
C9 C10 1.398(3) .
C9 H16 0.9300 .
C10 C11 1.371(3) .
C10 H15 0.9300 .
C11 C12 1.413(3) .
C11 H14 0.9300 .
C12 N5 1.363(2) .
C12 N4 1.366(2) .
C13 N6 1.354(2) .
C13 C14 1.372(3) .
C13 H7 0.9300 .
C14 C15 1.394(3) .
C14 H8 0.9300 .
C15 C16 1.374(3) .
C15 H9 0.9300 .
C16 C17 1.413(3) .
C16 H10 0.9300 .
C17 N6 1.366(2) .
C17 N7 1.367(2) .
C18 N3 1.362(2) 2_655
C18 N7 1.364(2) .
C18 C19 1.416(3) .
C19 C20 1.377(3) .
C19 H22 0.9300 .
C20 C7 1.390(3) 2_655
C20 H23 0.9300 .
C21 N8 1.145(3) .
C21 C22 1.450(3) .
C22 H21A 0.9600 .
C22 H21B 0.9600 .
C22 H21C 0.9600 .
C100 O5 1.222(3) .
C100 O1 1.296(3) .
C100 C101 1.518(3) .
C101 O2 1.419(2) .
C101 C101 1.521(4) 2
C101 H101 0.9800 .
C102 O4 1.411(2) .
C102 C102 1.519(4) 2
C102 C103 1.533(3) .
C102 H102 0.9800 .
C103 O6 1.225(3) .
C103 O3 1.296(3) .
C200 N200 1.137(3) .
C200 C201 1.451(3) .
C201 H0AA 0.9600 .
C201 H0AB 0.9600 .
C201 H0AC 0.9600 .
As1 O2 1.7960(14) .
As1 O4 1.8008(14) .
As1 O1 1.9954(15) .
As1 O3 2.0574(16) .
Co1 N4 1.9662(16) .
Co1 N3 1.9770(16) .
Co1 N6 1.9780(16) .
Co1 N1 2.0108(16) .
Co1 N8 2.0731(18) .
Co1 Co2 2.3111(7) .
Co2 N2 1.866(2) .
Co2 N7 1.9000(15) 2_655
Co2 N7 1.9000(15) .
Co2 N5 1.905(2) .
Co2 Co1 2.3111(7) 2_655
N2 C5 1.367(2) 2_655
N3 C18 1.362(2) 2_655
N5 C12 1.363(2) 2_655
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
N1 C1 C2 C3 3.0(3) . .
C1 C2 C3 C4 -1.3(3) . .
C2 C3 C4 C5 -1.2(3) . .
C3 C4 C5 N2 175.75(17) . .
C3 C4 C5 N1 2.3(3) . .
N3 C6 C7 C20 -1.7(3) . 2_655
N4 C8 C9 C10 1.7(3) . .
C8 C9 C10 C11 -0.4(3) . .
C9 C10 C11 C12 -0.6(3) . .
C10 C11 C12 N5 174.36(17) . .
C10 C11 C12 N4 0.5(3) . .
N6 C13 C14 C15 2.5(3) . .
C13 C14 C15 C16 -1.3(3) . .
C14 C15 C16 C17 -1.5(3) . .
C15 C16 C17 N6 3.3(3) . .
C15 C16 C17 N7 178.97(19) . .
N3 C18 C19 C20 -6.1(3) 2_655 .
N7 C18 C19 C20 167.25(18) . .
C18 C19 C20 C7 0.8(3) . 2_655
O5 C100 C101 O2 -179.40(18) . .
O1 C100 C101 O2 0.2(2) . .
O5 C100 C101 C101 -58.4(2) . 2
O1 C100 C101 C101 121.21(14) . 2
O4 C102 C103 O6 -179.15(19) . .
C102 C102 C103 O6 -56.2(2) 2 .
O4 C102 C103 O3 1.4(2) . .
C102 C102 C103 O3 124.30(15) 2 .
C2 C1 N1 C5 -2.0(3) . .
C2 C1 N1 Co1 -179.79(15) . .
N2 C5 N1 C1 -174.74(15) . .
C4 C5 N1 C1 -0.7(3) . .
N2 C5 N1 Co1 3.0(2) . .
C4 C5 N1 Co1 177.07(13) . .
N1 C5 N2 C5 -156.28(17) . 2_655
C4 C5 N2 C5 29.90(14) . 2_655
N1 C5 N2 Co2 23.72(17) . .
C4 C5 N2 Co2 -150.10(14) . .
N7 Co2 N2 C5 -123.14(10) 2_655 2_655
N7 Co2 N2 C5 56.86(10) . 2_655
Co1 Co2 N2 C5 147.15(9) . 2_655
Co1 Co2 N2 C5 -32.85(9) 2_655 2_655
N7 Co2 N2 C5 56.86(10) 2_655 .
N7 Co2 N2 C5 -123.14(10) . .
Co1 Co2 N2 C5 -32.85(9) . .
Co1 Co2 N2 C5 147.15(9) 2_655 .
C7 C6 N3 C18 -3.5(3) . 2_655
C7 C6 N3 Co1 179.77(15) . .
C9 C8 N4 C12 -1.8(3) . .
C9 C8 N4 Co1 -177.46(15) . .
N5 C12 N4 C8 -173.70(15) . .
C11 C12 N4 C8 0.7(3) . .
N5 C12 N4 Co1 2.1(2) . .
C11 C12 N4 Co1 176.43(13) . .
N4 C12 N5 C12 -153.80(17) . 2_655
C11 C12 N5 C12 32.10(14) . 2_655
N4 C12 N5 Co2 26.20(17) . .
C11 C12 N5 Co2 -147.90(14) . .
C14 C13 N6 C17 -0.7(3) . .
C14 C13 N6 Co1 -178.85(16) . .
N7 C17 N6 C13 -178.24(16) . .
C16 C17 N6 C13 -2.2(3) . .
N7 C17 N6 Co1 -0.1(2) . .
C16 C17 N6 Co1 175.96(14) . .
N3 C18 N7 C17 -163.89(16) 2_655 .
C19 C18 N7 C17 22.5(3) . .
N3 C18 N7 Co2 19.3(2) 2_655 .
C19 C18 N7 Co2 -154.31(15) . .
N6 C17 N7 C18 -150.75(17) . .
C16 C17 N7 C18 33.4(3) . .
N6 C17 N7 Co2 26.1(2) . .
C16 C17 N7 Co2 -149.81(16) . .
N2 Co2 N7 C18 -124.02(13) . .
N5 Co2 N7 C18 55.98(13) . .
Co1 Co2 N7 C18 143.98(13) . .
Co1 Co2 N7 C18 -32.01(13) 2_655 .
N2 Co2 N7 C17 58.96(13) . .
N5 Co2 N7 C17 -121.04(13) . .
Co1 Co2 N7 C17 -33.04(13) . .
Co1 Co2 N7 C17 150.97(13) 2_655 .
O5 C100 O1 As1 -177.07(17) . .
C101 C100 O1 As1 3.4(2) . .
C100 C101 O2 As1 -4.13(19) . .
C101 C101 O2 As1 -124.69(15) 2 .
O4 As1 O2 C101 87.18(13) . .
O1 As1 O2 C101 4.74(12) . .
O3 As1 O2 C101 169.64(13) . .
O6 C103 O3 As1 179.42(19) . .
C102 C103 O3 As1 -1.1(2) . .
C102 C102 O4 As1 -123.58(16) 2 .
C103 C102 O4 As1 -0.9(2) . .
O2 As1 O4 C102 83.10(13) . .
O1 As1 O4 C102 166.48(13) . .
O3 As1 O4 C102 0.30(13) . .
