# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_compound_2_lambda_120_K
_database_code_depnum_ccdc_archive 'CCDC 1574514'
_audit_update_record             
;
2017-09-14 deposited with the CCDC.
2017-12-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/4
_shelx_SHELXL_version_number     2016/4
_chemical_name_systematic        ?
_chemical_name_common            
'[Delta-Co3(dpa)4(MeCN)2[As2(Lambda-tart)2]2[TBA]2'
_chemical_melting_point          'not measured'
_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

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'

_space_group_crystal_system      tetragonal
_space_group_IT_number           90
_space_group_name_H-M_alt        'P 4 21 2'
_space_group_name_Hall           'P 4ab 2ab'

_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.
;

loop_
_space_group_symop_operation_xyz
'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'
'-x, -y, z'
'y, x, -z'
'-y, -x, -z'

_cell_length_a                   20.6668(10)
_cell_length_b                   20.6668(10)
_cell_length_c                   16.8568(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     7199.8(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    9621
_cell_measurement_theta_min      2.31
_cell_measurement_theta_max      25.18

_exptl_crystal_description       plate
_exptl_crystal_colour            green
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.065
_exptl_crystal_F_000             2374
_exptl_transmission_factor_min   0.7073
_exptl_transmission_factor_max   0.7452
_exptl_crystal_size_max          0.172
_exptl_crystal_size_mid          0.169
_exptl_crystal_size_min          0.095
_exptl_absorpt_coefficient_mu    1.309
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7073
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   'SADABS; Bruker, 2003'
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            179820
_diffrn_reflns_av_unetI/netI     0.0176
_diffrn_reflns_av_R_equivalents  0.0495
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.559
_diffrn_reflns_theta_max         25.378
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             6625
_reflns_number_gt                6109
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.761
_reflns_Friedel_fraction_max     1.000
_reflns_Friedel_fraction_full    1.000

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_cell_refinement       'SAINT (Bruker, 2003)'
_computing_data_reduction        'SAINT (Bruker, 2003)'
_computing_structure_solution    'SHELXS2013 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2016/4 (Sheldrick, 2016)'
_computing_molecular_graphics    'WinGX (Farrugia, 2012)'
_computing_publication_material  'SHELXL-2016/4 (Sheldrick, 2016)'
_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0479P)²+2.5029P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 2472 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.002(2)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         6625
_refine_ls_number_parameters     319
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0353
_refine_ls_R_factor_gt           0.0296
_refine_ls_wR_factor_ref         0.0784
_refine_ls_wR_factor_gt          0.0754
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_restrained_S_all      1.052
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
C1 C 0.56527(17) 0.60873(17) 0.93879(19) 0.0305(7) Uani 1 1 d . . . . .
C2 C 0.5886(2) 0.6726(2) 0.9454(2) 0.0438(10) Uani 1 1 d . . . . .
H2 H 0.606469 0.687067 0.994157 0.053 Uiso 1 1 calc R U . . .
C3 C 0.5856(2) 0.7136(2) 0.8823(2) 0.0469(11) Uani 1 1 d . . . . .
H3 H 0.602646 0.756135 0.886171 0.056 Uiso 1 1 calc R U . . .
C4 C 0.5572(2) 0.6922(2) 0.8117(2) 0.0438(10) Uani 1 1 d . . . . .
H4 H 0.554827 0.719688 0.766639 0.053 Uiso 1 1 calc R U . . .
C5 C 0.53278(18) 0.63069(19) 0.8093(2) 0.0327(8) Uani 1 1 d . . . . .
H5 H 0.512290 0.616710 0.761801 0.039 Uiso 1 1 calc R U . . .
C6 C 0.60915(17) 0.43587(18) 0.9394(2) 0.0323(8) Uani 1 1 d . . . . .
C7 C 0.67336(19) 0.4139(2) 0.9469(2) 0.0405(10) Uani 1 1 d . . . . .
H7 H 0.687085 0.393929 0.994740 0.049 Uiso 1 1 calc R U . . .
C8 C 0.7159(2) 0.4212(2) 0.8857(2) 0.0492(11) Uani 1 1 d . . . . .
H8 H 0.759349 0.406634 0.890505 0.059 Uiso 1 1 calc R U . . .
C9 C 0.6942(2) 0.4507(2) 0.8157(2) 0.0435(10) Uani 1 1 d . . . . .
H9 H 0.722548 0.455929 0.771809 0.052 Uiso 1 1 calc R U . . .
C10 C 0.63242(19) 0.47142(18) 0.8119(2) 0.0325(8) Uani 1 1 d . . . . .
H10 H 0.618435 0.491704 0.764276 0.039 Uiso 1 1 calc R U . . .
C11 C 0.500000 0.500000 0.6743(3) 0.0269(10) Uani 1 2 d S T P . .
C12 C 0.500000 0.500000 0.5881(2) 0.0315(11) Uani 1 2 d S T P . .
H12A H 0.455294 0.500323 0.568716 0.047 Uiso 0.5 1 calc R U P . .
H12B H 0.522074 0.461122 0.568716 0.047 Uiso 0.5 1 calc R U P . .
H12C H 0.522632 0.538555 0.568716 0.047 Uiso 0.5 1 calc R U P . .
C20 C 0.6844(2) 0.69106(19) 0.6551(2) 0.0356(9) Uani 1 1 d . . . . .
C21 C 0.65510(17) 0.62539(16) 0.64001(19) 0.0280(8) Uani 1 1 d . . . . .
H21 H 0.647662 0.604172 0.692544 0.034 Uiso 1 1 calc R U . . .
C22 C 0.70169(16) 0.58289(16) 0.59264(19) 0.0249(7) Uani 1 1 d . . . . .
H22 H 0.740960 0.574516 0.625745 0.030 Uiso 1 1 calc R U . . .
C23 C 0.66868(16) 0.51880(16) 0.5756(2) 0.0277(7) Uani 1 1 d . . . . .
C100 C 0.3805(3) 0.7195(3) 0.7845(4) 0.0871(19) Uani 1 1 d . . . . .
H85A H 0.413556 0.706357 0.823002 0.131 Uiso 1 1 calc R U . . .
H85B H 0.381411 0.766596 0.778222 0.131 Uiso 1 1 calc R U . . .
H85C H 0.337752 0.706091 0.803621 0.131 Uiso 1 1 calc R U . . .
C101 C 0.3938(2) 0.6882(2) 0.7069(3) 0.0595(14) Uani 1 1 d . . . . .
H84A H 0.393603 0.640581 0.713541 0.071 Uiso 1 1 calc R U . . .
H84B H 0.437307 0.701150 0.688115 0.071 Uiso 1 1 calc R U . . .
C102 C 0.3429(2) 0.7075(2) 0.6446(3) 0.0589(13) Uani 1 1 d . . . . .
H83A H 0.298999 0.697379 0.664593 0.071 Uiso 1 1 calc R U . . .
H83B H 0.345308 0.754642 0.634420 0.071 Uiso 1 1 calc R U . . .
C103 C 0.35554(19) 0.67081(19) 0.5691(3) 0.0478(10) Uani 1 1 d . . . . .
H82A H 0.350737 0.623982 0.579936 0.057 Uiso 1 1 calc R U . . .
H82B H 0.400936 0.678422 0.552803 0.057 Uiso 1 1 calc R U . . .
C104 C 0.31872(19) 0.76004(18) 0.4773(3) 0.0427(10) Uani 1 1 d . . . . .
H89A H 0.304579 0.787080 0.522534 0.051 Uiso 1 1 calc R U . . .
H89B H 0.289610 0.769454 0.432072 0.051 Uiso 1 1 calc R U . . .
C105 C 0.3875(2) 0.7794(2) 0.4545(3) 0.0541(13) Uani 1 1 d . . . . .
H86A H 0.416537 0.774614 0.500844 0.065 Uiso 1 1 calc R U . . .
H86B H 0.403583 0.750828 0.411652 0.065 Uiso 1 1 calc R U . . .
C106 C 0.3879(2) 0.8498(2) 0.4262(4) 0.0709(16) Uani 1 1 d . . . . .
H32A H 0.359114 0.854419 0.379582 0.085 Uiso 1 1 calc R U . . .
H32B H 0.371320 0.878229 0.468850 0.085 Uiso 1 1 calc R U . . .
C107 C 0.4564(3) 0.8704(3) 0.4038(5) 0.098(3) Uani 1 1 d . . . . .
H32C H 0.456022 0.915504 0.385834 0.147 Uiso 1 1 calc R U . . .
H32D H 0.484754 0.866368 0.450201 0.147 Uiso 1 1 calc R U . . .
H32E H 0.472569 0.842600 0.361091 0.147 Uiso 1 1 calc R U . . .
N1 N 0.56461(14) 0.56461(14) 1.000000 0.0286(8) Uani 1 2 d S T P . .
N2 N 0.53623(13) 0.58857(14) 0.87081(16) 0.0268(6) Uani 1 1 d . . . . .
N3 N 0.41094(14) 0.53487(13) 0.87161(16) 0.0272(6) Uani 1 1 d . . . . .
N4 N 0.56485(14) 0.43515(14) 1.000000 0.0282(8) Uani 1 2 d S T P . .
N5 N 0.500000 0.500000 0.7427(2) 0.0331(10) Uani 1 2 d S T P . .
N20 N 0.31125(15) 0.68875(15) 0.500000 0.0440(12) Uani 1 2 d S T P . .
O1 O 0.59458(12) 0.62995(11) 0.60069(13) 0.0275(5) Uani 1 1 d . . . . .
O2 O 0.65264(13) 0.73853(12) 0.62187(15) 0.0358(6) Uani 1 1 d . . . . .
O3 O 0.73461(15) 0.69755(14) 0.69318(16) 0.0470(7) Uani 1 1 d . . . . .
O4 O 0.61442(12) 0.72102(11) 0.47776(13) 0.0303(5) Uani 1 1 d . . . . .
O5 O 0.50599(11) 0.66202(11) 0.49926(13) 0.0288(5) Uani 1 1 d . . . . .
O6 O 0.65110(13) 0.48325(12) 0.62954(15) 0.0365(6) Uani 1 1 d . . . . .
CO1 Co 0.500000 0.500000 1.000000 0.0254(2) Uani 1 4 d S T P . .
CO2 Co 0.500000 0.500000 0.86261(3) 0.02409(15) Uani 1 2 d S T P . .
AS1 As 0.57125(2) 0.70993(2) 0.56907(2) 0.02954(11) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N2 1.359(4) . ?
C1 N1 1.377(4) . ?
C1 C2 1.409(5) . ?
C2 C3 1.361(6) . ?
C2 H2 0.9500 . ?
C3 C4 1.399(6) . ?
C3 H3 0.9500 . ?
C4 C5 1.368(6) . ?
C4 H4 0.9500 . ?
C5 N2 1.356(4) . ?
C5 H5 0.9500 . ?
C6 N3 1.358(4) 6_665 ?
C6 N4 1.372(4) . ?
C6 C7 1.408(5) . ?
C7 C8 1.363(6) . ?
C7 H7 0.9500 . ?
C8 C9 1.402(6) . ?
C8 H8 0.9500 . ?
C9 C10 1.349(6) . ?
C9 H9 0.9500 . ?
C10 N3 1.354(4) 6_665 ?
C10 H10 0.9500 . ?
C11 N5 1.152(6) . ?
C11 C12 1.453(6) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C20 O3 1.228(5) . ?
C20 O2 1.306(5) . ?
C20 C21 1.508(5) . ?
C21 O1 1.418(4) . ?
C21 C22 1.528(5) . ?
C21 H21 1.0000 . ?
C22 O4 1.412(4) 7_556 ?
C22 C23 1.517(5) . ?
C22 H22 1.0000 . ?
C23 O6 1.224(4) . ?
C23 O5 1.297(4) 7_556 ?
C100 C101 1.485(8) . ?
C100 H85A 0.9800 . ?
C100 H85B 0.9800 . ?
C100 H85C 0.9800 . ?
C101 C102 1.539(7) . ?
C101 H84A 0.9900 . ?
C101 H84B 0.9900 . ?
C102 C103 1.506(7) . ?
C102 H83A 0.9900 . ?
C102 H83B 0.9900 . ?
C103 N20 1.526(5) . ?
C103 H82A 0.9900 . ?
C103 H82B 0.9900 . ?
C104 N20 1.530(4) . ?
C104 C105 1.527(6) . ?
C104 H89A 0.9900 . ?
C104 H89B 0.9900 . ?
C105 C106 1.531(6) . ?
C105 H86A 0.9900 . ?
C105 H86B 0.9900 . ?
C106 C107 1.526(7) . ?
C106 H32A 0.9900 . ?
C106 H32B 0.9900 . ?
C107 H32C 0.9800 . ?
C107 H32D 0.9800 . ?
C107 H32E 0.9800 . ?
N1 C1 1.377(4) 7_557 ?
N1 CO1 1.888(4) . ?
N2 CO2 1.983(3) . ?
N3 C10 1.354(4) 6_665 ?
N3 C6 1.358(4) 6_665 ?
N3 CO2 1.982(3) . ?
N4 C6 1.372(4) 8_667 ?
N4 CO1 1.895(4) . ?
N5 CO2 2.022(4) . ?
N20 C103 1.527(5) 8_666 ?
N20 C104 1.530(4) 8_666 ?
O1 AS1 1.803(2) . ?
O2 AS1 1.993(3) . ?
O4 C22 1.412(4) 7_556 ?
O4 AS1 1.794(2) . ?
O5 C23 1.297(4) 7_556 ?
O5 AS1 2.046(2) . ?
CO1 N1 1.888(4) 6_665 ?
CO1 N4 1.895(4) 6_665 ?
CO1 CO2 2.3160(6) 7_557 ?
CO1 CO2 2.3160(6) . ?
CO2 N3 1.982(3) 6_665 ?
CO2 N2 1.983(3) 6_665 ?

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
_geom_angle_publ_flag
N2 C1 N1 115.1(3) . . ?
N2 C1 C2 120.3(3) . . ?
N1 C1 C2 124.4(3) . . ?
C3 C2 C1 120.4(4) . . ?
C3 C2 H2 119.8 . . ?
C1 C2 H2 119.8 . . ?
C2 C3 C4 119.1(4) . . ?
C2 C3 H3 120.4 . . ?
C4 C3 H3 120.4 . . ?
C5 C4 C3 118.3(3) . . ?
C5 C4 H4 120.9 . . ?
C3 C4 H4 120.9 . . ?
N2 C5 C4 123.6(3) . . ?
N2 C5 H5 118.2 . . ?
C4 C5 H5 118.2 . . ?
N3 C6 N4 115.3(3) 6_665 . ?
N3 C6 C7 120.4(3) 6_665 . ?
N4 C6 C7 124.0(3) . . ?
C8 C7 C6 120.4(3) . . ?
C8 C7 H7 119.8 . . ?
C6 C7 H7 119.8 . . ?
C7 C8 C9 118.6(4) . . ?
C7 C8 H8 120.7 . . ?
C9 C8 H8 120.7 . . ?
C10 C9 C8 118.8(4) . . ?
C10 C9 H9 120.6 . . ?
C8 C9 H9 120.6 . . ?
C9 C10 N3 124.0(3) . 6_665 ?
C9 C10 H10 118.0 . . ?
N3 C10 H10 118.0 6_665 . ?
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 124.5(3) . . ?
O3 C20 C21 121.7(4) . . ?
O2 C20 C21 113.7(3) . . ?
O1 C21 C20 111.9(3) . . ?
O1 C21 C22 110.5(3) . . ?
C20 C21 C22 110.6(3) . . ?
O1 C21 H21 107.9 . . ?
C20 C21 H21 107.9 . . ?
C22 C21 H21 107.9 . . ?
O4 C22 C23 111.8(3) 7_556 . ?
O4 C22 C21 110.6(3) 7_556 . ?
C23 C22 C21 108.5(3) . . ?
O4 C22 H22 108.6 7_556 . ?
C23 C22 H22 108.6 . . ?
C21 C22 H22 108.6 . . ?
O6 C23 O5 124.7(3) . 7_556 ?
O6 C23 C22 121.2(3) . . ?
O5 C23 C22 114.2(3) 7_556 . ?
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 111.2(4) . . ?
C100 C101 H84A 109.4 . . ?
C102 C101 H84A 109.4 . . ?
C100 C101 H84B 109.4 . . ?
C102 C101 H84B 109.4 . . ?
H84A C101 H84B 108.0 . . ?
C103 C102 C101 109.1(4) . . ?
C103 C102 H83A 109.9 . . ?
C101 C102 H83A 109.9 . . ?
C103 C102 H83B 109.9 . . ?
C101 C102 H83B 109.9 . . ?
H83A C102 H83B 108.3 . . ?
C102 C103 N20 114.8(3) . . ?
C102 C103 H82A 108.6 . . ?
N20 C103 H82A 108.6 . . ?
C102 C103 H82B 108.6 . . ?
N20 C103 H82B 108.6 . . ?
H82A C103 H82B 107.6 . . ?
N20 C104 C105 114.2(3) . . ?
N20 C104 H89A 108.7 . . ?
C105 C104 H89A 108.7 . . ?
N20 C104 H89B 108.7 . . ?
C105 C104 H89B 108.7 . . ?
H89A C104 H89B 107.6 . . ?
C106 C105 C104 109.4(3) . . ?
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 . . ?
C107 C106 C105 110.3(4) . . ?
C107 C106 H32A 109.6 . . ?
C105 C106 H32A 109.6 . . ?
C107 C106 H32B 109.6 . . ?
C105 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(4) . 7_557 ?
C1 N1 CO1 118.4(2) . . ?
C1 N1 CO1 118.4(2) 7_557 . ?
C5 N2 C1 118.1(3) . . ?
C5 N2 CO2 121.3(2) . . ?
C1 N2 CO2 120.6(2) . . ?
C10 N3 C6 117.8(3) 6_665 6_665 ?
C10 N3 CO2 121.5(2) 6_665 . ?
C6 N3 CO2 120.7(2) 6_665 . ?
C6 N4 C6 124.7(4) . 8_667 ?
C6 N4 CO1 117.7(2) . . ?
C6 N4 CO1 117.7(2) 8_667 . ?
C11 N5 CO2 180.0 . . ?
C103 N20 C103 106.9(4) . 8_666 ?
C103 N20 C104 111.2(2) . 8_666 ?
C103 N20 C104 111.4(2) 8_666 8_666 ?
C103 N20 C104 111.4(2) . . ?
C103 N20 C104 111.2(2) 8_666 . ?
C104 N20 C104 104.9(4) 8_666 . ?
C21 O1 AS1 115.79(19) . . ?
C20 O2 AS1 113.1(2) . . ?
C22 O4 AS1 117.1(2) 7_556 . ?
C23 O5 AS1 112.0(2) 7_556 . ?
N1 CO1 N1 180.00(12) 6_665 . ?
N1 CO1 N4 90.0 6_665 . ?
N1 CO1 N4 90.0 . . ?
N1 CO1 N4 90.0 6_665 6_665 ?
N1 CO1 N4 90.0 . 6_665 ?
N4 CO1 N4 180.0 . 6_665 ?
N1 CO1 CO2 90.0 6_665 7_557 ?
N1 CO1 CO2 90.0 . 7_557 ?
N4 CO1 CO2 90.0 . 7_557 ?
N4 CO1 CO2 90.0 6_665 7_557 ?
N1 CO1 CO2 90.0 6_665 . ?
N1 CO1 CO2 90.0 . . ?
N4 CO1 CO2 90.0 . . ?
N4 CO1 CO2 90.0 6_665 . ?
CO2 CO1 CO2 180.0 7_557 . ?
N3 CO2 N3 171.22(16) . 6_665 ?
N3 CO2 N2 88.83(11) . 6_665 ?
N3 CO2 N2 90.55(11) 6_665 6_665 ?
N3 CO2 N2 90.55(11) . . ?
N3 CO2 N2 88.84(11) 6_665 . ?
N2 CO2 N2 172.00(16) 6_665 . ?
N3 CO2 N5 94.39(8) . . ?
N3 CO2 N5 94.39(8) 6_665 . ?
N2 CO2 N5 94.00(8) 6_665 . ?
N2 CO2 N5 94.00(8) . . ?
N3 CO2 CO1 85.61(8) . . ?
N3 CO2 CO1 85.61(8) 6_665 . ?
N2 CO2 CO1 86.00(8) 6_665 . ?
N2 CO2 CO1 86.00(8) . . ?
N5 CO2 CO1 180.0 . . ?
O4 AS1 O1 103.76(11) . . ?
O4 AS1 O2 85.73(11) . . ?
O1 AS1 O2 85.07(10) . . ?
O4 AS1 O5 84.04(10) . . ?
O1 AS1 O5 84.41(10) . . ?
O2 AS1 O5 163.15(10) . . ?

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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N2 C1 C2 C3 -3.8(6) . . . . ?
N1 C1 C2 C3 -178.0(4) . . . . ?
C1 C2 C3 C4 2.1(7) . . . . ?
C2 C3 C4 C5 0.6(7) . . . . ?
C3 C4 C5 N2 -1.9(7) . . . . ?
N3 C6 C7 C8 -0.7(6) 6_665 . . . ?
N4 C6 C7 C8 -174.5(4) . . . . ?
C6 C7 C8 C9 -0.2(7) . . . . ?
C7 C8 C9 C10 0.9(7) . . . . ?
C8 C9 C10 N3 -0.6(7) . . . 6_665 ?
O3 C20 C21 O1 175.0(3) . . . . ?
O2 C20 C21 O1 -7.1(4) . . . . ?
O3 C20 C21 C22 -61.4(4) . . . . ?
O2 C20 C21 C22 116.5(3) . . . . ?
O1 C21 C22 O4 70.2(3) . . . 7_556 ?
C20 C21 C22 O4 -54.2(4) . . . 7_556 ?
O1 C21 C22 C23 -52.8(3) . . . . ?
C20 C21 C22 C23 -177.2(3) . . . . ?
O4 C22 C23 O6 176.8(3) 7_556 . . . ?
C21 C22 C23 O6 -61.0(4) . . . . ?
O4 C22 C23 O5 -2.6(4) 7_556 . . 7_556 ?
C21 C22 C23 O5 119.7(3) . . . 7_556 ?
C100 C101 C102 C103 -175.8(5) . . . . ?
C101 C102 C103 N20 -176.0(3) . . . . ?
N20 C104 C105 C106 175.1(4) . . . . ?
C104 C105 C106 C107 179.4(5) . . . . ?
N2 C1 N1 C1 156.5(3) . . . 7_557 ?
C2 C1 N1 C1 -28.9(3) . . . 7_557 ?
N2 C1 N1 CO1 -23.5(3) . . . . ?
C2 C1 N1 CO1 151.1(3) . . . . ?
C4 C5 N2 C1 0.3(6) . . . . ?
C4 C5 N2 CO2 -179.8(3) . . . . ?
N1 C1 N2 C5 177.3(3) . . . . ?
C2 C1 N2 C5 2.5(5) . . . . ?
N1 C1 N2 CO2 -2.6(4) . . . . ?
C2 C1 N2 CO2 -177.4(3) . . . . ?
N3 C6 N4 C6 155.6(4) 6_665 . . 8_667 ?
C7 C6 N4 C6 -30.2(3) . . . 8_667 ?
N3 C6 N4 CO1 -24.4(4) 6_665 . . . ?
C7 C6 N4 CO1 149.8(3) . . . . ?
C102 C103 N20 C103 -177.2(4) . . . 8_666 ?
C102 C103 N20 C104 -55.5(4) . . . 8_666 ?
C102 C103 N20 C104 61.1(4) . . . . ?
C105 C104 N20 C103 57.8(5) . . . . ?
C105 C104 N20 C103 -61.3(5) . . . 8_666 ?
C105 C104 N20 C104 178.2(5) . . . 8_666 ?
C20 C21 O1 AS1 6.3(3) . . . . ?
C22 C21 O1 AS1 -117.5(2) . . . . ?
O3 C20 O2 AS1 -177.4(3) . . . . ?
C21 C20 O2 AS1 4.7(4) . . . . ?
C1 N1 CO1 N4 121.61(17) . . . . ?
C1 N1 CO1 N4 -58.39(17) 7_557 . . . ?
C1 N1 CO1 N4 -58.39(17) . . . 6_665 ?
C1 N1 CO1 N4 121.61(17) 7_557 . . 6_665 ?
C1 N1 CO1 CO2 -148.39(17) . . . 7_557 ?
C1 N1 CO1 CO2 31.61(17) 7_557 . . 7_557 ?
C1 N1 CO1 CO2 31.61(17) . . . . ?
C1 N1 CO1 CO2 -148.39(17) 7_557 . . . ?
C6 N4 CO1 N1 122.79(17) . . . 6_665 ?
C6 N4 CO1 N1 -57.21(17) 8_667 . . 6_665 ?
C6 N4 CO1 N1 -57.21(17) . . . . ?
C6 N4 CO1 N1 122.79(17) 8_667 . . . ?
C6 N4 CO1 CO2 -147.21(17) . . . 7_557 ?
C6 N4 CO1 CO2 32.79(17) 8_667 . . 7_557 ?
C6 N4 CO1 CO2 32.79(17) . . . . ?
C6 N4 CO1 CO2 -147.21(17) 8_667 . . . ?
C22 O4 AS1 O1 90.3(2) 7_556 . . . ?
C22 O4 AS1 O2 174.1(2) 7_556 . . . ?
C22 O4 AS1 O5 7.5(2) 7_556 . . . ?
C21 O1 AS1 O4 81.3(2) . . . . ?
C21 O1 AS1 O2 -3.1(2) . . . . ?
C21 O1 AS1 O5 163.7(2) . . . . ?

_refine_diff_density_max         1.604
_refine_diff_density_min         -0.301
_refine_diff_density_rms         0.053



####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_compound_3_rac_120_K
_database_code_depnum_ccdc_archive 'CCDC 1574516'
_audit_update_record             
;
2017-09-14 deposited with the CCDC.
2017-12-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            
'[Co3(dpa)4(MeCN)2][As2(tart)2] acetonitrile solvate'
_chemical_melting_point          ?
_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

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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.
;

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'

_cell_length_a                   17.794(4)
_cell_length_b                   19.121(4)
_cell_length_c                   19.042(4)
_cell_angle_alpha                90
_cell_angle_beta                 116.941(15)
_cell_angle_gamma                90
_cell_volume                     5776(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    9779
_cell_measurement_theta_min      2.400
_cell_measurement_theta_max      27.498

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.683
_exptl_crystal_F_000             2956
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.06
_exptl_absorpt_coefficient_mu    2.067
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6627
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   'SADABS; Bruker, 2003'
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            87961
_diffrn_reflns_av_unetI/netI     0.0153
_diffrn_reflns_av_R_equivalents  0.0348
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.568
_diffrn_reflns_theta_max         27.548
_diffrn_reflns_theta_full        25.190
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measured_fraction_theta_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_point_group_measured_fraction_full 0.988
_reflns_number_total             6569
_reflns_number_gt                5771
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_cell_refinement       'SAINT (Bruker, 2003)'
_computing_data_reduction        'SAINT (Bruker, 2003)'
_computing_structure_solution    'SHELXS2013 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'WinGX (Farrugia, 2012)'
_computing_publication_material  'SHELXL-2016/4 (Sheldrick, 2016)'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0289P)²+14.0160P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6569
_refine_ls_number_parameters     405
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0324
_refine_ls_R_factor_gt           0.0262
_refine_ls_wR_factor_ref         0.0693
_refine_ls_wR_factor_gt          0.0662
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_restrained_S_all      1.061
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
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 . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
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_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
_geom_angle_publ_flag
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_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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
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) . . . . ?

_refine_diff_density_max         0.733
_refine_diff_density_min         -0.474
_refine_diff_density_rms         0.065

_shelxl_version_number           2013-4

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_shelx
_database_code_depnum_ccdc_archive 'CCDC 1588703'
_audit_update_record             
;
2017-12-01 deposited with the CCDC.
2017-12-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C44 H38 Co3 N14, 2(F6 P), C4 H10 O, C2 H3 N'
_chemical_formula_sum            'C50 H51 Co3 F12 N15 O P2'
_chemical_formula_weight         1344.78

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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   11.7226(9)
_cell_length_b                   21.8073(17)
_cell_length_c                   12.0149(9)
_cell_angle_alpha                90
_cell_angle_beta                 112.115(3)
_cell_angle_gamma                90
_cell_volume                     2845.5(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    9958
_cell_measurement_theta_min      2.27
_cell_measurement_theta_max      25.33

_exptl_crystal_description       plate
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.570
_exptl_crystal_F_000             1366
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.341
_exptl_crystal_size_mid          0.226
_exptl_crystal_size_min          0.035
_exptl_absorpt_coefficient_mu    1.012
_shelx_estimated_absorpt_T_min   0.724
_shelx_estimated_absorpt_T_max   0.965
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6624
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            142741
_diffrn_reflns_av_unetI/netI     0.0196
_diffrn_reflns_av_R_equivalents  0.0404
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         1.830
_diffrn_reflns_theta_max         25.389
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             10437
_reflns_number_gt                9989
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.944
_reflns_Friedel_fraction_max     0.997
_reflns_Friedel_fraction_full    1.000

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'WinGX (Farrugia, 2012)'
_computing_publication_material  'SHELXL-2016/4 (Sheldrick, 2016)'
_refine_special_details          'reflections error/esd > 10 omitted'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0464P)²+2.3122P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 4665 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.002(3)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         10437
_refine_ls_number_parameters     751
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0327
_refine_ls_R_factor_gt           0.0303
_refine_ls_wR_factor_ref         0.0821
_refine_ls_wR_factor_gt          0.0807
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_restrained_S_all      1.070
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
C1 C 0.5826(4) 0.9260(2) 0.3951(4) 0.0249(10) Uani 1 1 d . . . . .
H1 H 0.615873 0.890368 0.372998 0.030 Uiso 1 1 calc R U . . .
C2 C 0.5181(5) 0.9667(2) 0.3060(4) 0.0330(12) Uani 1 1 d . . . . .
H2 H 0.509219 0.960051 0.225057 0.040 Uiso 1 1 calc R U . . .
C2S C 0.1418(7) 0.8714(4) 0.3064(6) 0.0545(18) Uani 1 1 d . . . . .
C3 C 0.4659(5) 1.0182(3) 0.3381(5) 0.0357(12) Uani 1 1 d . . . . .
H3 H 0.417462 1.046129 0.278343 0.043 Uiso 1 1 calc R U . . .
C3S C 0.2073(10) 0.9245(5) 0.2921(10) 0.092(3) Uani 1 1 d . . . . .
H3S1 H 0.258323 0.940724 0.371372 0.138 Uiso 1 1 calc R U . . .
H3S2 H 0.148255 0.955945 0.246802 0.138 Uiso 1 1 calc R U . . .
H3S3 H 0.259885 0.913224 0.248464 0.138 Uiso 1 1 calc R U . . .
C4 C 0.4854(5) 1.0277(2) 0.4568(4) 0.0275(11) Uani 1 1 d . . . . .
H4 H 0.451353 1.062830 0.479629 0.033 Uiso 1 1 calc R U . . .
C4S C 1.4683(10) 1.1761(5) 1.1793(11) 0.109(4) Uani 1 1 d . . . . .
H4S1 H 1.539765 1.197128 1.237433 0.164 Uiso 1 1 calc R U . . .
H4S2 H 1.410630 1.165241 1.217696 0.164 Uiso 1 1 calc R U . . .
H4S3 H 1.495493 1.138703 1.151208 0.164 Uiso 1 1 calc R U . . .
C5 C 0.5554(4) 0.9859(2) 0.5444(4) 0.0182(9) Uani 1 1 d . . . . .
C5S C 1.4080(8) 1.2159(4) 1.0787(9) 0.079(3) Uani 1 1 d . . . . .
H5S1 H 1.466626 1.227367 1.040620 0.094 Uiso 1 1 calc R U . . .
H5S2 H 1.381651 1.253940 1.107195 0.094 Uiso 1 1 calc R U . . .
C6 C 0.5309(4) 1.02809(19) 0.7203(4) 0.0165(9) Uani 1 1 d . . . . .
C6S C 1.2353(9) 1.2219(5) 0.8824(8) 0.081(3) Uani 1 1 d . . . . .
H6S1 H 1.201086 1.258996 0.905766 0.097 Uiso 1 1 calc R U . . .
H6S2 H 1.294841 1.235331 0.846846 0.097 Uiso 1 1 calc R U . . .
C7 C 0.4018(4) 1.0341(2) 0.6777(4) 0.0221(9) Uani 1 1 d . . . . .
H7 H 0.352478 1.019904 0.599616 0.027 Uiso 1 1 calc R U . . .
C7S C 1.1381(8) 1.1888(4) 0.7945(10) 0.084(3) Uani 1 1 d . . . . .
H7S1 H 1.097671 1.215100 0.724560 0.126 Uiso 1 1 calc R U . . .
H7S2 H 1.171731 1.152443 0.769833 0.126 Uiso 1 1 calc R U . . .
H7S3 H 1.077979 1.176106 0.828751 0.126 Uiso 1 1 calc R U . . .
C8 C 0.3475(4) 1.0603(2) 0.7485(4) 0.0265(10) Uani 1 1 d . . . . .
H8 H 0.260426 1.063688 0.720386 0.032 Uiso 1 1 calc R U . . .
C9 C 0.4203(4) 1.0820(2) 0.8620(4) 0.0255(10) Uani 1 1 d . . . . .
H9 H 0.384315 1.100170 0.912797 0.031 Uiso 1 1 calc R U . . .
C10 C 0.5455(4) 1.0763(2) 0.8983(4) 0.0215(10) Uani 1 1 d . . . . .
H10 H 0.595074 1.090947 0.976003 0.026 Uiso 1 1 calc R U . . .
C11 C 0.9129(4) 0.8584(2) 0.5713(4) 0.0258(10) Uani 1 1 d . . . . .
H11 H 0.886373 0.816903 0.561899 0.031 Uiso 1 1 calc R U . . .
C12 C 1.0151(4) 0.8737(3) 0.5487(4) 0.0300(11) Uani 1 1 d . . . . .
H12 H 1.057715 0.843440 0.522367 0.036 Uiso 1 1 calc R U . . .
C13 C 1.0553(5) 0.9333(3) 0.5647(5) 0.0326(12) Uani 1 1 d . . . . .
H13 H 1.126010 0.944607 0.548780 0.039 Uiso 1 1 calc R U . . .
C14 C 0.9940(4) 0.9767(2) 0.6034(4) 0.0256(10) Uani 1 1 d . . . . .
H14 H 1.022163 1.017975 0.615116 0.031 Uiso 1 1 calc R U . . .
C15 C 0.8879(4) 0.9594(2) 0.6259(4) 0.0204(9) Uani 1 1 d . . . . .
C16 C 0.8201(4) 1.0589(2) 0.6678(4) 0.0182(9) Uani 1 1 d . . . . .
C17 C 0.8296(5) 1.0934(2) 0.5726(5) 0.0279(11) Uani 1 1 d . . . . .
H17 H 0.848936 1.073623 0.511443 0.034 Uiso 1 1 calc R U . . .
C18 C 0.8109(5) 1.1554(2) 0.5682(5) 0.0350(12) Uani 1 1 d . . . . .
H18 H 0.819402 1.178775 0.505118 0.042 Uiso 1 1 calc R U . . .
C19 C 0.7795(5) 1.1842(2) 0.6560(5) 0.0320(12) Uani 1 1 d . . . . .
H19 H 0.764852 1.227161 0.653134 0.038 Uiso 1 1 calc R U . . .
C20 C 0.7703(4) 1.1492(2) 0.7463(4) 0.0223(10) Uani 1 1 d . . . . .
H20 H 0.746770 1.168506 0.805196 0.027 Uiso 1 1 calc R U . . .
C21 C 0.7999(4) 0.7661(2) 0.7830(4) 0.0200(9) Uani 1 1 d . . . . .
H21 H 0.739493 0.745788 0.717174 0.024 Uiso 1 1 calc R U . . .
C22 C 0.8736(4) 0.7309(2) 0.8782(4) 0.0250(10) Uani 1 1 d . . . . .
H22 H 0.865628 0.687574 0.877733 0.030 Uiso 1 1 calc R U . . .
C23 C 0.9603(4) 0.7614(2) 0.9750(5) 0.0268(10) Uani 1 1 d . . . . .
H23 H 1.012011 0.738902 1.042928 0.032 Uiso 1 1 calc R U . . .
C24 C 0.9710(4) 0.8241(2) 0.9723(4) 0.0227(10) Uani 1 1 d . . . . .
H24 H 1.030453 0.844721 1.038337 0.027 Uiso 1 1 calc R U . . .
C25 C 0.8945(4) 0.8577(2) 0.8726(4) 0.0166(9) Uani 1 1 d . . . . .
C26 C 0.9893(4) 0.9581(2) 0.9224(4) 0.0172(8) Uani 1 1 d . . . . .
C27 C 1.1151(4) 0.9422(2) 0.9537(4) 0.0236(10) Uani 1 1 d . . . . .
H27 H 1.137598 0.901121 0.945263 0.028 Uiso 1 1 calc R U . . .
C28 C 1.2035(4) 0.9866(2) 0.9963(5) 0.0298(11) Uani 1 1 d . . . . .
H28 H 1.287653 0.976465 1.015890 0.036 Uiso 1 1 calc R U . . .
C29 C 1.1711(4) 1.0460(2) 1.0109(4) 0.0282(10) Uani 1 1 d . . . . .
H29 H 1.232161 1.076908 1.040950 0.034 Uiso 1 1 calc R U . . .
C30 C 1.0486(4) 1.0594(2) 0.9811(4) 0.0216(9) Uani 1 1 d . . . . .
H30 H 1.026206 1.100408 0.990476 0.026 Uiso 1 1 calc R U . . .
C31 C 0.4529(4) 0.8339(2) 0.6065(4) 0.0239(10) Uani 1 1 d . . . . .
H31 H 0.451668 0.820089 0.531013 0.029 Uiso 1 1 calc R U . . .
C32 C 0.3512(5) 0.8248(2) 0.6328(5) 0.0295(11) Uani 1 1 d . . . . .
H32 H 0.281558 0.803894 0.578109 0.035 Uiso 1 1 calc R U . . .
C33 C 0.3509(4) 0.8470(2) 0.7423(5) 0.0303(11) Uani 1 1 d . . . . .
H33 H 0.280580 0.841630 0.762413 0.036 Uiso 1 1 calc R U . . .
C34 C 0.4531(4) 0.8764(2) 0.8200(4) 0.0223(9) Uani 1 1 d . . . . .
H34 H 0.453791 0.891745 0.894246 0.027 Uiso 1 1 calc R U . . .
C35 C 0.5576(4) 0.88395(19) 0.7893(4) 0.0162(8) Uani 1 1 d . . . . .
C36 C 0.7001(4) 0.9296(2) 0.9747(4) 0.0169(9) Uani 1 1 d . . . . .
C37 C 0.6848(4) 0.8896(2) 1.0596(4) 0.0210(9) Uani 1 1 d . . . . .
H37 H 0.632849 0.854762 1.034126 0.025 Uiso 1 1 calc R U . . .
C38 C 0.7457(4) 0.9015(2) 1.1805(4) 0.0253(10) Uani 1 1 d . . . . .
H38 H 0.736326 0.874340 1.238341 0.030 Uiso 1 1 calc R U . . .
C39 C 0.8208(4) 0.9529(2) 1.2183(4) 0.0256(10) Uani 1 1 d . . . . .
H39 H 0.864120 0.961056 1.301260 0.031 Uiso 1 1 calc R U . . .
C40 C 0.8302(4) 0.9914(2) 1.1314(4) 0.0211(9) Uani 1 1 d . . . . .
H40 H 0.881360 1.026620 1.156297 0.025 Uiso 1 1 calc R U . . .
C41 C 0.6390(5) 0.7571(2) 0.4622(4) 0.0306(12) Uani 1 1 d . . . . .
C42 C 0.6122(8) 0.7012(3) 0.3897(6) 0.072(3) Uani 1 1 d . . . . .
H42A H 0.673613 0.669821 0.430116 0.107 Uiso 1 1 calc R U . . .
H42B H 0.614824 0.710140 0.310737 0.107 Uiso 1 1 calc R U . . .
H42C H 0.530009 0.686238 0.379492 0.107 Uiso 1 1 calc R U . . .
C43 C 0.8213(4) 1.1547(2) 1.0710(4) 0.0220(10) Uani 1 1 d . . . . .
C44 C 0.8263(5) 1.2043(2) 1.1536(5) 0.0345(12) Uani 1 1 d . . . . .
H44A H 0.745653 1.224259 1.128401 0.052 Uiso 1 1 calc R U . . .
H44B H 0.888405 1.234322 1.153297 0.052 Uiso 1 1 calc R U . . .
H44C H 0.848329 1.187685 1.234826 0.052 Uiso 1 1 calc R U . . .
N1 N 0.6011(3) 0.93393(17) 0.5122(3) 0.0178(8) Uani 1 1 d . . . . .
N1S N 0.0939(7) 0.8289(3) 0.3198(7) 0.074(2) Uani 1 1 d . . . . .
N2 N 0.8477(3) 0.90036(17) 0.6066(3) 0.0191(8) Uani 1 1 d . . . . .
N3 N 0.8084(3) 0.82803(17) 0.7776(3) 0.0173(8) Uani 1 1 d . . . . .
N4 N 0.5568(3) 0.86192(16) 0.6831(3) 0.0173(8) Uani 1 1 d . . . . .
N5 N 0.5939(3) 0.99510(17) 0.6649(3) 0.0171(8) Uani 1 1 d . . . . .
N6 N 0.8263(3) 0.99634(17) 0.6759(3) 0.0169(8) Uani 1 1 d . . . . .
N7 N 0.8922(3) 0.92004(17) 0.8659(3) 0.0163(7) Uani 1 1 d . . . . .
N8 N 0.6586(3) 0.91875(17) 0.8539(3) 0.0159(7) Uani 1 1 d . . . . .
N9 N 0.6027(3) 1.05132(16) 0.8311(3) 0.0169(7) Uani 1 1 d . . . . .
N10 N 0.7932(3) 1.08762(17) 0.7560(3) 0.0183(8) Uani 1 1 d . . . . .
N11 N 0.9583(3) 1.01677(17) 0.9387(3) 0.0162(7) Uani 1 1 d . . . . .
N12 N 0.7700(3) 0.98163(16) 1.0121(3) 0.0158(7) Uani 1 1 d . . . . .
N13 N 0.6600(4) 0.79977(19) 0.5193(3) 0.0238(9) Uani 1 1 d . . . . .
N14 N 0.8163(3) 1.11538(17) 1.0066(3) 0.0191(8) Uani 1 1 d . . . . .
O1S O 1.2995(5) 1.1854(3) 0.9891(5) 0.0699(15) Uani 1 1 d . . . . .
F1 F 0.4699(3) 0.31061(18) 0.8158(3) 0.0500(9) Uani 1 1 d . . . . .
F2 F 0.5920(3) 0.22708(14) 0.8691(3) 0.0396(8) Uani 1 1 d . . . . .
F3 F 0.6054(3) 0.29330(18) 0.7300(3) 0.0457(8) Uani 1 1 d . . . . .
F4 F 0.6392(5) 0.36991(18) 0.8642(4) 0.0919(18) Uani 1 1 d . . . . .
F5 F 0.7591(3) 0.2853(2) 0.9124(4) 0.0604(11) Uani 1 1 d . . . . .
F6 F 0.6220(4) 0.3034(2) 1.0002(3) 0.0679(13) Uani 1 1 d . . . . .
F7 F 0.2333(3) 0.1077(2) 0.4064(4) 0.0701(13) Uani 1 1 d . . . . .
F8 F 0.0914(4) 0.18044(16) 0.3840(3) 0.0484(9) Uani 1 1 d . . . . .
F9 F 0.0917(6) 0.03490(19) 0.3888(4) 0.0867(16) Uani 1 1 d . . . . .
F10 F 0.0556(3) 0.10644(16) 0.2447(3) 0.0380(7) Uani 1 1 d . . . . .
F11 F -0.0505(3) 0.1070(2) 0.3645(3) 0.0634(12) Uani 1 1 d . . . . .
F12 F 0.1250(4) 0.10838(19) 0.5283(3) 0.0542(10) Uani 1 1 d . . . . .
P1 P 0.61452(12) 0.29883(6) 0.86554(11) 0.0268(3) Uani 1 1 d . . . . .
P2 P 0.09164(12) 0.10761(6) 0.38631(11) 0.0267(3) Uani 1 1 d . . . . .
Co1 Co 0.69990(5) 0.87506(2) 0.63593(5) 0.01550(13) Uani 1 1 d . . . . .
Co2 Co 0.74277(5) 0.95760(3) 0.76508(5) 0.01370(12) Uani 1 1 d . . . . .
Co3 Co 0.78347(5) 1.04042(2) 0.89283(5) 0.01458(13) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.352(6) . ?
C1 C2 1.377(7) . ?
C1 H1 0.9500 . ?
C2 C3 1.400(8) . ?
C2 H2 0.9500 . ?
C2S N1S 1.125(10) . ?
C2S C3S 1.436(13) . ?
C3 C4 1.373(7) . ?
C3 H3 0.9500 . ?
C3S H3S1 0.9800 . ?
C3S H3S2 0.9800 . ?
C3S H3S3 0.9800 . ?
C4 C5 1.401(6) . ?
C4 H4 0.9500 . ?
C4S C5S 1.440(14) . ?
C4S H4S1 0.9800 . ?
C4S H4S2 0.9800 . ?
C4S H4S3 0.9800 . ?
C5 N5 1.360(6) . ?
C5 N1 1.370(6) . ?
C5S O1S 1.479(10) . ?
C5S H5S1 0.9900 . ?
C5S H5S2 0.9900 . ?
C6 N5 1.370(6) . ?
C6 N9 1.376(6) . ?
C6 C7 1.409(6) . ?
C6S C7S 1.424(13) . ?
C6S O1S 1.454(10) . ?
C6S H6S1 0.9900 . ?
C6S H6S2 0.9900 . ?
C7 C8 1.364(7) . ?
C7 H7 0.9500 . ?
C7S H7S1 0.9800 . ?
C7S H7S2 0.9800 . ?
C7S H7S3 0.9800 . ?
C8 C9 1.391(7) . ?
C8 H8 0.9500 . ?
C9 C10 1.370(7) . ?
C9 H9 0.9500 . ?
C10 N9 1.343(6) . ?
C10 H10 0.9500 . ?
C11 N2 1.359(6) . ?
C11 C12 1.365(7) . ?
C11 H11 0.9500 . ?
C12 C13 1.372(8) . ?
C12 H12 0.9500 . ?
C13 C14 1.373(7) . ?
C13 H13 0.9500 . ?
C14 C15 1.420(6) . ?
C14 H14 0.9500 . ?
C15 N2 1.360(6) . ?
C15 N6 1.363(6) . ?
C16 N10 1.367(6) . ?
C16 N6 1.367(6) . ?
C16 C17 1.408(7) . ?
C17 C18 1.367(7) . ?
C17 H17 0.9500 . ?
C18 C19 1.392(8) . ?
C18 H18 0.9500 . ?
C19 C20 1.364(7) . ?
C19 H19 0.9500 . ?
C20 N10 1.365(6) . ?
C20 H20 0.9500 . ?
C21 N3 1.357(6) . ?
C21 C22 1.378(7) . ?
C21 H21 0.9500 . ?
C22 C23 1.392(7) . ?
C22 H22 0.9500 . ?
C23 C24 1.373(7) . ?
C23 H23 0.9500 . ?
C24 C25 1.403(6) . ?
C24 H24 0.9500 . ?
C25 N7 1.362(6) . ?
C25 N3 1.368(6) . ?
C26 N11 1.364(6) . ?
C26 N7 1.366(6) . ?
C26 C27 1.421(6) . ?
C27 C28 1.370(7) . ?
C27 H27 0.9500 . ?
C28 C29 1.379(7) . ?
C28 H28 0.9500 . ?
C29 C30 1.375(7) . ?
C29 H29 0.9500 . ?
C30 N11 1.356(6) . ?
C30 H30 0.9500 . ?
C31 C32 1.359(7) . ?
C31 N4 1.364(6) . ?
C31 H31 0.9500 . ?
C32 C33 1.403(7) . ?
C32 H32 0.9500 . ?
C33 C34 1.369(7) . ?
C33 H33 0.9500 . ?
C34 C35 1.416(6) . ?
C34 H34 0.9500 . ?
C35 N4 1.360(6) . ?
C35 N8 1.374(6) . ?
C36 N8 1.366(6) . ?
C36 N12 1.373(6) . ?
C36 C37 1.404(6) . ?
C37 C38 1.380(7) . ?
C37 H37 0.9500 . ?
C38 C39 1.391(7) . ?
C38 H38 0.9500 . ?
C39 C40 1.377(7) . ?
C39 H39 0.9500 . ?
C40 N12 1.355(6) . ?
C40 H40 0.9500 . ?
C41 N13 1.127(6) . ?
C41 C42 1.462(7) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 N14 1.142(6) . ?
C43 C44 1.453(7) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
N1 Co1 1.976(4) . ?
N2 Co1 1.972(4) . ?
N3 Co1 1.985(4) . ?
N4 Co1 1.983(4) . ?
N5 Co2 1.893(4) . ?
N6 Co2 1.900(4) . ?
N7 Co2 1.899(4) . ?
N8 Co2 1.903(4) . ?
N9 Co3 1.979(3) . ?
N10 Co3 1.979(4) . ?
N11 Co3 1.980(4) . ?
N12 Co3 1.973(4) . ?
N13 Co1 2.094(4) . ?
N14 Co3 2.072(4) . ?
F1 P1 1.592(3) . ?
F2 P1 1.590(3) . ?
F3 P1 1.596(3) . ?
F4 P1 1.578(4) . ?
F5 P1 1.599(4) . ?
F6 P1 1.590(4) . ?
F7 P2 1.585(4) . ?
F8 P2 1.589(4) . ?
F9 P2 1.586(4) . ?
F10 P2 1.592(3) . ?
F11 P2 1.586(4) . ?
F12 P2 1.600(3) . ?
Co1 Co2 2.3051(8) . ?
Co2 Co3 2.3008(8) . ?

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
_geom_angle_publ_flag
N1 C1 C2 123.5(4) . . ?
N1 C1 H1 118.3 . . ?
C2 C1 H1 118.3 . . ?
C1 C2 C3 118.2(5) . . ?
C1 C2 H2 120.9 . . ?
C3 C2 H2 120.9 . . ?
N1S C2S C3S 177.8(9) . . ?
C4 C3 C2 119.2(5) . . ?
C4 C3 H3 120.4 . . ?
C2 C3 H3 120.4 . . ?
C2S C3S H3S1 109.5 . . ?
C2S C3S H3S2 109.5 . . ?
H3S1 C3S H3S2 109.5 . . ?
C2S C3S H3S3 109.5 . . ?
H3S1 C3S H3S3 109.5 . . ?
H3S2 C3S H3S3 109.5 . . ?
C3 C4 C5 120.2(4) . . ?
C3 C4 H4 119.9 . . ?
C5 C4 H4 119.9 . . ?
C5S C4S H4S1 109.5 . . ?
C5S C4S H4S2 109.5 . . ?
H4S1 C4S H4S2 109.5 . . ?
C5S C4S H4S3 109.5 . . ?
H4S1 C4S H4S3 109.5 . . ?
H4S2 C4S H4S3 109.5 . . ?
N5 C5 N1 114.5(4) . . ?
N5 C5 C4 124.7(4) . . ?
N1 C5 C4 120.5(4) . . ?
C4S C5S O1S 110.8(7) . . ?
C4S C5S H5S1 109.5 . . ?
O1S C5S H5S1 109.5 . . ?
C4S C5S H5S2 109.5 . . ?
O1S C5S H5S2 109.5 . . ?
H5S1 C5S H5S2 108.1 . . ?
N5 C6 N9 114.7(4) . . ?
N5 C6 C7 125.1(4) . . ?
N9 C6 C7 119.9(4) . . ?
C7S C6S O1S 112.4(8) . . ?
C7S C6S H6S1 109.1 . . ?
O1S C6S H6S1 109.1 . . ?
C7S C6S H6S2 109.1 . . ?
O1S C6S H6S2 109.1 . . ?
H6S1 C6S H6S2 107.9 . . ?
C8 C7 C6 120.1(4) . . ?
C8 C7 H7 119.9 . . ?
C6 C7 H7 119.9 . . ?
C6S C7S H7S1 109.5 . . ?
C6S C7S H7S2 109.5 . . ?
H7S1 C7S H7S2 109.5 . . ?
C6S C7S H7S3 109.5 . . ?
H7S1 C7S H7S3 109.5 . . ?
H7S2 C7S H7S3 109.5 . . ?
C7 C8 C9 119.7(4) . . ?
C7 C8 H8 120.2 . . ?
C9 C8 H8 120.2 . . ?
C10 C9 C8 118.0(4) . . ?
C10 C9 H9 121.0 . . ?
C8 C9 H9 121.0 . . ?
N9 C10 C9 124.2(4) . . ?
N9 C10 H10 117.9 . . ?
C9 C10 H10 117.9 . . ?
N2 C11 C12 122.5(5) . . ?
N2 C11 H11 118.7 . . ?
C12 C11 H11 118.7 . . ?
C11 C12 C13 118.9(4) . . ?
C11 C12 H12 120.5 . . ?
C13 C12 H12 120.5 . . ?
C12 C13 C14 120.3(4) . . ?
C12 C13 H13 119.8 . . ?
C14 C13 H13 119.8 . . ?
C13 C14 C15 119.3(5) . . ?
C13 C14 H14 120.4 . . ?
C15 C14 H14 120.4 . . ?
N2 C15 N6 115.3(4) . . ?
N2 C15 C14 119.5(4) . . ?
N6 C15 C14 124.9(4) . . ?
N10 C16 N6 115.1(4) . . ?
N10 C16 C17 119.8(4) . . ?
N6 C16 C17 124.9(4) . . ?
C18 C17 C16 119.9(5) . . ?
C18 C17 H17 120.0 . . ?
C16 C17 H17 120.0 . . ?
C17 C18 C19 120.2(5) . . ?
C17 C18 H18 119.9 . . ?
C19 C18 H18 119.9 . . ?
C20 C19 C18 118.1(5) . . ?
C20 C19 H19 120.9 . . ?
C18 C19 H19 120.9 . . ?
C19 C20 N10 123.2(4) . . ?
C19 C20 H20 118.4 . . ?
N10 C20 H20 118.4 . . ?
N3 C21 C22 124.0(4) . . ?
N3 C21 H21 118.0 . . ?
C22 C21 H21 118.0 . . ?
C21 C22 C23 117.4(4) . . ?
C21 C22 H22 121.3 . . ?
C23 C22 H22 121.3 . . ?
C24 C23 C22 120.0(4) . . ?
C24 C23 H23 120.0 . . ?
C22 C23 H23 120.0 . . ?
C23 C24 C25 120.4(4) . . ?
C23 C24 H24 119.8 . . ?
C25 C24 H24 119.8 . . ?
N7 C25 N3 115.5(4) . . ?
N7 C25 C24 124.4(4) . . ?
N3 C25 C24 119.9(4) . . ?
N11 C26 N7 115.1(4) . . ?
N11 C26 C27 119.8(4) . . ?
N7 C26 C27 124.8(4) . . ?
C28 C27 C26 119.3(4) . . ?
C28 C27 H27 120.3 . . ?
C26 C27 H27 120.3 . . ?
C27 C28 C29 120.4(4) . . ?
C27 C28 H28 119.8 . . ?
C29 C28 H28 119.8 . . ?
C30 C29 C28 118.5(4) . . ?
C30 C29 H29 120.7 . . ?
C28 C29 H29 120.7 . . ?
N11 C30 C29 122.9(4) . . ?
N11 C30 H30 118.6 . . ?
C29 C30 H30 118.6 . . ?
C32 C31 N4 123.2(5) . . ?
C32 C31 H31 118.4 . . ?
N4 C31 H31 118.4 . . ?
C31 C32 C33 118.7(4) . . ?
C31 C32 H32 120.7 . . ?
C33 C32 H32 120.7 . . ?
C34 C33 C32 119.4(4) . . ?
C34 C33 H33 120.3 . . ?
C32 C33 H33 120.3 . . ?
C33 C34 C35 119.8(4) . . ?
C33 C34 H34 120.1 . . ?
C35 C34 H34 120.1 . . ?
N4 C35 N8 115.2(4) . . ?
N4 C35 C34 120.1(4) . . ?
N8 C35 C34 124.3(4) . . ?
N8 C36 N12 114.9(4) . . ?
N8 C36 C37 125.0(4) . . ?
N12 C36 C37 119.9(4) . . ?
C38 C37 C36 119.5(4) . . ?
C38 C37 H37 120.3 . . ?
C36 C37 H37 120.3 . . ?
C37 C38 C39 120.5(4) . . ?
C37 C38 H38 119.8 . . ?
C39 C38 H38 119.8 . . ?
C40 C39 C38 117.8(4) . . ?
C40 C39 H39 121.1 . . ?
C38 C39 H39 121.1 . . ?
N12 C40 C39 123.1(4) . . ?
N12 C40 H40 118.4 . . ?
C39 C40 H40 118.4 . . ?
N13 C41 C42 179.2(6) . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
N14 C43 C44 179.0(6) . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C1 N1 C5 118.3(4) . . ?
C1 N1 Co1 121.2(3) . . ?
C5 N1 Co1 120.4(3) . . ?
C11 N2 C15 119.4(4) . . ?
C11 N2 Co1 120.2(3) . . ?
C15 N2 Co1 120.4(3) . . ?
C21 N3 C25 118.3(4) . . ?
C21 N3 Co1 121.3(3) . . ?
C25 N3 Co1 120.3(3) . . ?
C35 N4 C31 118.8(4) . . ?
C35 N4 Co1 120.6(3) . . ?
C31 N4 Co1 120.5(3) . . ?
C5 N5 C6 124.9(4) . . ?
C5 N5 Co2 118.0(3) . . ?
C6 N5 Co2 117.0(3) . . ?
C15 N6 C16 125.5(4) . . ?
C15 N6 Co2 117.2(3) . . ?
C16 N6 Co2 117.3(3) . . ?
C25 N7 C26 125.7(4) . . ?
C25 N7 Co2 117.5(3) . . ?
C26 N7 Co2 116.8(3) . . ?
C36 N8 C35 125.6(4) . . ?
C36 N8 Co2 117.8(3) . . ?
C35 N8 Co2 116.6(3) . . ?
C10 N9 C6 118.0(4) . . ?
C10 N9 Co3 122.0(3) . . ?
C6 N9 Co3 119.8(3) . . ?
C20 N10 C16 118.7(4) . . ?
C20 N10 Co3 120.8(3) . . ?
C16 N10 Co3 120.5(3) . . ?
C30 N11 C26 119.0(4) . . ?
C30 N11 Co3 120.4(3) . . ?
C26 N11 Co3 120.5(3) . . ?
C40 N12 C36 119.1(4) . . ?
C40 N12 Co3 120.9(3) . . ?
C36 N12 Co3 120.0(3) . . ?
C41 N13 Co1 175.9(4) . . ?
C43 N14 Co3 171.6(4) . . ?
C6S O1S C5S 114.4(7) . . ?
F4 P1 F2 178.9(2) . . ?
F4 P1 F6 90.5(3) . . ?
F2 P1 F6 88.9(2) . . ?
F4 P1 F1 90.7(3) . . ?
F2 P1 F1 90.3(2) . . ?
F6 P1 F1 90.9(2) . . ?
F4 P1 F3 90.3(3) . . ?
F2 P1 F3 90.3(2) . . ?
F6 P1 F3 179.0(3) . . ?
F1 P1 F3 88.65(18) . . ?
F4 P1 F5 90.6(3) . . ?
F2 P1 F5 88.5(2) . . ?
F6 P1 F5 90.4(2) . . ?
F1 P1 F5 178.2(2) . . ?
F3 P1 F5 90.0(2) . . ?
F7 P2 F9 90.3(3) . . ?
F7 P2 F11 179.2(3) . . ?
F9 P2 F11 89.3(3) . . ?
F7 P2 F8 89.8(2) . . ?
F9 P2 F8 179.9(3) . . ?
F11 P2 F8 90.7(2) . . ?
F7 P2 F10 90.2(2) . . ?
F9 P2 F10 90.1(2) . . ?
F11 P2 F10 89.09(18) . . ?
F8 P2 F10 89.95(19) . . ?
F7 P2 F12 90.9(2) . . ?
F9 P2 F12 89.6(2) . . ?
F11 P2 F12 89.8(2) . . ?
F8 P2 F12 90.4(2) . . ?
F10 P2 F12 178.8(2) . . ?
N2 Co1 N1 89.38(15) . . ?
N2 Co1 N4 170.36(15) . . ?
N1 Co1 N4 89.43(15) . . ?
N2 Co1 N3 88.59(15) . . ?
N1 Co1 N3 170.49(15) . . ?
N4 Co1 N3 91.02(15) . . ?
N2 Co1 N13 95.15(15) . . ?
N1 Co1 N13 94.94(15) . . ?
N4 Co1 N13 94.48(15) . . ?
N3 Co1 N13 94.49(15) . . ?
N2 Co1 Co2 85.31(11) . . ?
N1 Co1 Co2 85.22(11) . . ?
N4 Co1 Co2 85.06(10) . . ?
N3 Co1 Co2 85.36(11) . . ?
N13 Co1 Co2 179.51(12) . . ?
N5 Co2 N7 179.9(2) . . ?
N5 Co2 N6 89.83(17) . . ?
N7 Co2 N6 90.21(16) . . ?
N5 Co2 N8 90.03(16) . . ?
N7 Co2 N8 89.93(16) . . ?
N6 Co2 N8 179.81(19) . . ?
N5 Co2 Co3 89.72(11) . . ?
N7 Co2 Co3 90.19(11) . . ?
N6 Co2 Co3 90.33(11) . . ?
N8 Co2 Co3 89.80(11) . . ?
N5 Co2 Co1 89.66(11) . . ?
N7 Co2 Co1 90.43(11) . . ?
N6 Co2 Co1 89.75(11) . . ?
N8 Co2 Co1 90.12(11) . . ?
Co3 Co2 Co1 179.38(4) . . ?
N12 Co3 N10 170.68(15) . . ?
N12 Co3 N9 89.02(14) . . ?
N10 Co3 N9 90.84(15) . . ?
N12 Co3 N11 89.20(15) . . ?
N10 Co3 N11 89.40(15) . . ?
N9 Co3 N11 170.46(15) . . ?
N12 Co3 N14 94.54(15) . . ?
N10 Co3 N14 94.77(15) . . ?
N9 Co3 N14 93.38(15) . . ?
N11 Co3 N14 96.10(15) . . ?
N12 Co3 Co2 85.49(11) . . ?
N10 Co3 Co2 85.21(11) . . ?
N9 Co3 Co2 85.44(10) . . ?
N11 Co3 Co2 85.08(10) . . ?
N14 Co3 Co2 178.82(11) . . ?

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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C1 C2 C3 -1.9(8) . . . . ?
C1 C2 C3 C4 3.0(9) . . . . ?
C2 C3 C4 C5 -0.9(8) . . . . ?
C3 C4 C5 N5 170.7(5) . . . . ?
C3 C4 C5 N1 -2.4(7) . . . . ?
N5 C6 C7 C8 170.2(4) . . . . ?
N9 C6 C7 C8 -3.1(6) . . . . ?
C6 C7 C8 C9 1.1(7) . . . . ?
C7 C8 C9 C10 0.3(7) . . . . ?
C8 C9 C10 N9 0.3(7) . . . . ?
N2 C11 C12 C13 1.4(8) . . . . ?
C11 C12 C13 C14 0.4(8) . . . . ?
C12 C13 C14 C15 -0.5(7) . . . . ?
C13 C14 C15 N2 -1.2(7) . . . . ?
C13 C14 C15 N6 173.0(4) . . . . ?
N10 C16 C17 C18 -0.5(7) . . . . ?
N6 C16 C17 C18 174.1(5) . . . . ?
C16 C17 C18 C19 -1.6(8) . . . . ?
C17 C18 C19 C20 1.1(9) . . . . ?
C18 C19 C20 N10 1.6(8) . . . . ?
N3 C21 C22 C23 1.1(7) . . . . ?
C21 C22 C23 C24 -1.0(7) . . . . ?
C22 C23 C24 C25 0.3(8) . . . . ?
C23 C24 C25 N7 174.8(4) . . . . ?
C23 C24 C25 N3 0.3(7) . . . . ?
N11 C26 C27 C28 -2.2(7) . . . . ?
N7 C26 C27 C28 171.8(4) . . . . ?
C26 C27 C28 C29 1.3(8) . . . . ?
C27 C28 C29 C30 -0.5(8) . . . . ?
C28 C29 C30 N11 0.5(7) . . . . ?
N4 C31 C32 C33 2.1(8) . . . . ?
C31 C32 C33 C34 -0.7(8) . . . . ?
C32 C33 C34 C35 -0.2(7) . . . . ?
C33 C34 C35 N4 -0.2(7) . . . . ?
C33 C34 C35 N8 172.1(4) . . . . ?
N8 C36 C37 C38 170.8(4) . . . . ?
N12 C36 C37 C38 -3.5(6) . . . . ?
C36 C37 C38 C39 0.7(7) . . . . ?
C37 C38 C39 C40 1.0(7) . . . . ?
C38 C39 C40 N12 0.1(7) . . . . ?
C2 C1 N1 C5 -1.3(7) . . . . ?
C2 C1 N1 Co1 -177.7(4) . . . . ?
N5 C5 N1 C1 -170.3(4) . . . . ?
C4 C5 N1 C1 3.5(6) . . . . ?
N5 C5 N1 Co1 6.1(5) . . . . ?
C4 C5 N1 Co1 180.0(3) . . . . ?
C12 C11 N2 C15 -3.1(7) . . . . ?
C12 C11 N2 Co1 179.4(4) . . . . ?
N6 C15 N2 C11 -171.8(4) . . . . ?
C14 C15 N2 C11 2.9(6) . . . . ?
N6 C15 N2 Co1 5.7(5) . . . . ?
C14 C15 N2 Co1 -179.6(3) . . . . ?
C22 C21 N3 C25 -0.6(7) . . . . ?
C22 C21 N3 Co1 179.2(4) . . . . ?
N7 C25 N3 C21 -175.2(4) . . . . ?
C24 C25 N3 C21 -0.2(6) . . . . ?
N7 C25 N3 Co1 5.1(5) . . . . ?
C24 C25 N3 Co1 -179.9(3) . . . . ?
N8 C35 N4 C31 -171.5(4) . . . . ?
C34 C35 N4 C31 1.5(6) . . . . ?
N8 C35 N4 Co1 4.6(5) . . . . ?
C34 C35 N4 Co1 177.5(3) . . . . ?
C32 C31 N4 C35 -2.5(7) . . . . ?
C32 C31 N4 Co1 -178.6(4) . . . . ?
N1 C5 N5 C6 -154.6(4) . . . . ?
C4 C5 N5 C6 31.9(7) . . . . ?
N1 C5 N5 Co2 23.2(5) . . . . ?
C4 C5 N5 Co2 -150.3(4) . . . . ?
N9 C6 N5 C5 -156.3(4) . . . . ?
C7 C6 N5 C5 30.0(7) . . . . ?
N9 C6 N5 Co2 25.8(5) . . . . ?
C7 C6 N5 Co2 -147.8(4) . . . . ?
N2 C15 N6 C16 -157.0(4) . . . . ?
C14 C15 N6 C16 28.6(7) . . . . ?
N2 C15 N6 Co2 23.3(5) . . . . ?
C14 C15 N6 Co2 -151.1(4) . . . . ?
N10 C16 N6 C15 -157.7(4) . . . . ?
C17 C16 N6 C15 27.5(7) . . . . ?
N10 C16 N6 Co2 22.0(5) . . . . ?
C17 C16 N6 Co2 -152.8(4) . . . . ?
N3 C25 N7 C26 -155.3(4) . . . . ?
C24 C25 N7 C26 29.9(7) . . . . ?
N3 C25 N7 Co2 22.4(5) . . . . ?
C24 C25 N7 Co2 -152.4(4) . . . . ?
N11 C26 N7 C25 -157.7(4) . . . . ?
C27 C26 N7 C25 28.0(7) . . . . ?
N11 C26 N7 Co2 24.5(5) . . . . ?
C27 C26 N7 Co2 -149.7(4) . . . . ?
N12 C36 N8 C35 -156.7(4) . . . . ?
C37 C36 N8 C35 28.7(7) . . . . ?
N12 C36 N8 Co2 20.5(5) . . . . ?
C37 C36 N8 Co2 -154.1(4) . . . . ?
N4 C35 N8 C36 -158.3(4) . . . . ?
C34 C35 N8 C36 29.1(6) . . . . ?
N4 C35 N8 Co2 24.5(5) . . . . ?
C34 C35 N8 Co2 -148.2(4) . . . . ?
C9 C10 N9 C6 -2.3(7) . . . . ?
C9 C10 N9 Co3 -176.5(4) . . . . ?
N5 C6 N9 C10 -170.4(4) . . . . ?
C7 C6 N9 C10 3.6(6) . . . . ?
N5 C6 N9 Co3 4.0(5) . . . . ?
C7 C6 N9 Co3 178.0(3) . . . . ?
C19 C20 N10 C16 -3.7(7) . . . . ?
C19 C20 N10 Co3 177.9(4) . . . . ?
N6 C16 N10 C20 -172.0(4) . . . . ?
C17 C16 N10 C20 3.1(6) . . . . ?
N6 C16 N10 Co3 6.4(5) . . . . ?
C17 C16 N10 Co3 -178.5(3) . . . . ?
C29 C30 N11 C26 -1.4(7) . . . . ?
C29 C30 N11 Co3 -178.0(4) . . . . ?
N7 C26 N11 C30 -172.3(4) . . . . ?
C27 C26 N11 C30 2.3(6) . . . . ?
N7 C26 N11 Co3 4.3(5) . . . . ?
C27 C26 N11 Co3 178.8(3) . . . . ?
C39 C40 N12 C36 -2.9(6) . . . . ?
C39 C40 N12 Co3 177.9(4) . . . . ?
N8 C36 N12 C40 -170.3(4) . . . . ?
C37 C36 N12 C40 4.6(6) . . . . ?
N8 C36 N12 Co3 8.9(5) . . . . ?
C37 C36 N12 Co3 -176.2(3) . . . . ?
C7S C6S O1S C5S 175.0(6) . . . . ?
C4S C5S O1S C6S -178.1(8) . . . . ?
C5 N5 Co2 N6 55.6(3) . . . . ?
C6 N5 Co2 N6 -126.4(3) . . . . ?
C5 N5 Co2 N8 -124.2(3) . . . . ?
C6 N5 Co2 N8 53.7(3) . . . . ?
C5 N5 Co2 Co3 146.0(3) . . . . ?
C6 N5 Co2 Co3 -36.1(3) . . . . ?
C5 N5 Co2 Co1 -34.1(3) . . . . ?
C6 N5 Co2 Co1 143.8(3) . . . . ?
C25 N7 Co2 N6 -122.2(3) . . . . ?
C26 N7 Co2 N6 55.8(3) . . . . ?
C25 N7 Co2 N8 57.7(3) . . . . ?
C26 N7 Co2 N8 -124.4(3) . . . . ?
C25 N7 Co2 Co3 147.5(3) . . . . ?
C26 N7 Co2 Co3 -34.6(3) . . . . ?
C25 N7 Co2 Co1 -32.4(3) . . . . ?
C26 N7 Co2 Co1 145.5(3) . . . . ?

_refine_diff_density_max         0.980
_refine_diff_density_min         -0.413
_refine_diff_density_rms         0.063

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_compound_2_delta_120_K
_database_code_depnum_ccdc_archive 'CCDC 1574515'
_audit_update_record             
;
2017-09-14 deposited with the CCDC.
2017-12-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            
'[Delta-Co3(dpa)4(MeCN)2[As2(Lambda-tart)2]2[TBA]2'
_chemical_melting_point          'not measured'
_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

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'

_space_group_crystal_system      tetragonal
_space_group_IT_number           90
_space_group_name_H-M_alt        'P 4 21 2'
_space_group_name_Hall           'P 4ab 2ab'

_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.
;

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'

_cell_length_a                   20.6481(10)
_cell_length_b                   20.6481(10)
_cell_length_c                   16.8896(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     7200.8(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    9656
_cell_measurement_theta_min      2.21
_cell_measurement_theta_max      25.16
_exptl_crystal_description       plate
_exptl_crystal_colour            green

_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.065
_exptl_crystal_F_000             2374
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.06

_exptl_absorpt_coefficient_mu    1.309
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6974
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   'SADABS; Bruker, 2003'
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            265380
_diffrn_reflns_av_unetI/netI     0.0122
_diffrn_reflns_av_R_equivalents  0.0462
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.395
_diffrn_reflns_theta_max         25.373
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             6625
_reflns_number_gt                6240
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.761
_reflns_Friedel_fraction_max     1.000
_reflns_Friedel_fraction_full    1.000

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_cell_refinement       'SAINT (Bruker, 2003)'
_computing_data_reduction        'SAINT (Bruker, 2003)'
_computing_structure_solution    'SHELXS2013 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'WinGX (Farrugia, 2012)'
_computing_publication_material  'SHELXL-2016/4 (Sheldrick, 2016)'
_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0282P)²+1.5005P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_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)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         6625
_refine_ls_number_parameters     319
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0223
_refine_ls_R_factor_gt           0.0198
_refine_ls_wR_factor_ref         0.0512
_refine_ls_wR_factor_gt          0.0502
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_restrained_S_all      1.070
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
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 . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
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 ?

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
_geom_angle_publ_flag
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 ?

_refine_diff_density_max         0.256
_refine_diff_density_min         -0.171
_refine_diff_density_rms         0.035



