#------------------------------------------------------------------------------
#$Date: 2021-03-05 04:10:13 +0200 (Fri, 05 Mar 2021) $
#$Revision: 262662 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/57/7705781.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7705781
loop_
_publ_author_name
'Plajer, Alex J.'
'Crusius, Daniel'
'Jethwa, Rajesh B.'
'García-Romero, Álvaro'
'Bond, Andrew D.'
'García-Rodríguez, Raúl'
'Wright, Dominic S.'
_publ_section_title
;
 Coordination chemistry of the bench-stable tris-2-pyridyl pnictogen
 ligands [E(6-Me-2-py)₃] (E = As, As[double bond, length as
 m-dash]O, Sb).
;
_journal_issue                   7
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2393
_journal_page_last               2402
_journal_paper_doi               10.1039/d0dt03732j
_journal_volume                  50
_journal_year                    2021
_chemical_formula_moiety
;
C36 H36 As2 Br Co N6 O2 +, C2 H3 Co Br3 N -, C2 H3 N
;
_chemical_formula_sum            'C40 H42 As2 Br4 Co2 N8 O2'
_chemical_formula_weight         1254.15
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/1
_audit_update_record
;
2020-10-20 deposited with the CCDC.	2020-11-26 downloaded from the CCDC.
;
_cell_angle_alpha                100.624(2)
_cell_angle_beta                 99.526(2)
_cell_angle_gamma                112.501(2)
_cell_formula_units_Z            2
_cell_length_a                   11.5249(4)
_cell_length_b                   11.8024(4)
_cell_length_c                   19.7420(7)
_cell_measurement_reflns_used    9915
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      66.88
_cell_measurement_theta_min      2.36
_cell_volume                     2354.55(15)
_computing_cell_refinement       'SAINT (Bruker, 2016)'
_computing_data_collection       'APEX3 (Bruker, 2016)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'Mercury (Macrae et al., 2008)'
_computing_publication_material  SHELXL
_computing_structure_refinement  'SHELXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker D8-QUEST PHOTON-100'
_diffrn_measurement_method       'ω and φ-scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0578
_diffrn_reflns_av_unetI/netI     0.0543
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            25857
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        66.872
_diffrn_reflns_theta_max         66.872
_diffrn_reflns_theta_min         2.358
_diffrn_source                   'Incoatec I\mS Cu microsource'
_exptl_absorpt_coefficient_mu    11.399
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_correction_T_min  0.4193
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2014)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.769
_exptl_crystal_description       needle
_exptl_crystal_F_000             1228
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.030
_refine_diff_density_max         1.409
_refine_diff_density_min         -0.911
_refine_diff_density_rms         0.196
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     531
_refine_ls_number_reflns         8238
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.088
_refine_ls_R_factor_all          0.0820
_refine_ls_R_factor_gt           0.0696
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0698P)²+44.0057P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1909
_refine_ls_wR_factor_ref         0.1973
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6914
_reflns_number_total             8238
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt03732j2.cif
_cod_data_source_block           7
_cod_depositor_comments
'Adding full bibliography for 7705770--7705782.cif.'
_cod_database_code               7705781
_cambridge_user_name             'Alex Plajer'
_cambridge_user_crsid            ajp233
_cambridge_supervisor_name       'Dominic Wright'
_cambridge_supervisor_crsid      dsw1000
_cambridge_crystallographer_name 'Andrew Bond'
_cambridge_crystallographer_crsid adb29
_cambridge_sample_id             DC_As(V)CoBr2
_cambridge_data_id               DW_B1_0296
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.263
_shelx_estimated_absorpt_t_max   0.726
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 0.87881(11) 0.27784(10) 0.08153(6) 0.0319(3) Uani 1 1 d . . . . .
As1 As 0.46914(9) 0.28928(9) 0.07032(5) 0.0183(2) Uani 1 1 d . . . . .
As2 As 0.93499(10) 0.57170(10) 0.28655(5) 0.0212(2) Uani 1 1 d . . . . .
Co1 Co 0.76179(15) 0.38009(14) 0.14104(8) 0.0190(3) Uani 1 1 d . . . . .
O1 O 0.6187(6) 0.4051(6) 0.0865(4) 0.0244(14) Uani 1 1 d . . . . .
O2 O 0.8020(7) 0.4352(6) 0.2460(4) 0.0262(15) Uani 1 1 d . . . . .
N1 N 0.6054(8) 0.1826(7) 0.1373(4) 0.0215(17) Uani 1 1 d . . . . .
N2 N 0.2538(8) 0.1502(7) -0.0389(4) 0.0230(17) Uani 1 1 d . . . . .
N3 N 0.3631(9) 0.4407(8) 0.1287(4) 0.0271(19) Uani 1 1 d . . . . .
N4 N 0.9076(7) 0.5751(7) 0.1466(4) 0.0195(16) Uani 1 1 d . . . . .
N5 N 1.1907(8) 0.6363(8) 0.3373(4) 0.0274(19) Uani 1 1 d . . . . .
N6 N 0.8356(9) 0.7448(8) 0.3276(5) 0.029(2) Uani 1 1 d . . . . .
C1 C 0.4916(9) 0.1441(8) 0.0902(5) 0.0203(19) Uani 1 1 d . . . . .
C2 C 0.3995(10) 0.0194(9) 0.0622(6) 0.028(2) Uani 1 1 d . . . . .
H2A H 0.320089 -0.002761 0.028377 0.034 Uiso 1 1 calc R U . . .
C3 C 0.4301(12) -0.0721(10) 0.0865(6) 0.033(2) Uani 1 1 d . . . . .
H3A H 0.373331 -0.160077 0.067224 0.040 Uiso 1 1 calc R U . . .
C4 C 0.5407(11) -0.0347(10) 0.1376(6) 0.028(2) Uani 1 1 d . . . . .
H4A H 0.558091 -0.096533 0.156719 0.034 Uiso 1 1 calc R U . . .
C5 C 0.6315(10) 0.0947(9) 0.1634(5) 0.026(2) Uani 1 1 d . . . . .
C6 C 0.7526(12) 0.1376(11) 0.2220(6) 0.039(3) Uani 1 1 d . . . . .
H6A H 0.829016 0.179373 0.204896 0.058 Uiso 1 1 calc R U . . .
H6B H 0.756377 0.063705 0.236377 0.058 Uiso 1 1 calc R U . . .
H6C H 0.751452 0.197930 0.263032 0.058 Uiso 1 1 calc R U . . .
C7 C 0.3664(9) 0.2515(9) -0.0259(5) 0.0178(18) Uani 1 1 d . . . . .
C8 C 0.4093(10) 0.3234(9) -0.0711(5) 0.024(2) Uani 1 1 d . . . . .
H8A H 0.492778 0.393101 -0.057901 0.029 Uiso 1 1 calc R U . . .
C9 C 0.3226(11) 0.2880(10) -0.1379(6) 0.032(2) Uani 1 1 d . . . . .
H9A H 0.344202 0.334015 -0.172178 0.038 Uiso 1 1 calc R U . . .
C10 C 0.2038(11) 0.1830(10) -0.1524(6) 0.032(2) Uani 1 1 d . . . . .
H10A H 0.142976 0.157857 -0.197304 0.038 Uiso 1 1 calc R U . . .
C11 C 0.1718(10) 0.1147(9) -0.1037(6) 0.027(2) Uani 1 1 d . . . . .
C12 C 0.0433(11) 0.0013(11) -0.1172(7) 0.043(3) Uani 1 1 d . . . . .
H12A H 0.058733 -0.073303 -0.112553 0.064 Uiso 1 1 calc R U . . .
H12B H -0.009253 -0.015916 -0.165492 0.064 Uiso 1 1 calc R U . . .
H12C H -0.002997 0.019602 -0.082317 0.064 Uiso 1 1 calc R U . . .
C13 C 0.3739(9) 0.3334(9) 0.1324(5) 0.0201(19) Uani 1 1 d . . . . .
C14 C 0.3157(12) 0.2562(10) 0.1741(6) 0.035(3) Uani 1 1 d . . . . .
H14A H 0.326554 0.180633 0.175170 0.042 Uiso 1 1 calc R U . . .
C15 C 0.2412(12) 0.2933(11) 0.2141(7) 0.042(3) Uani 1 1 d . . . . .
H15A H 0.201054 0.245087 0.244066 0.050 Uiso 1 1 calc R U . . .
C16 C 0.2279(12) 0.4019(13) 0.2085(6) 0.041(3) Uani 1 1 d . . . . .
H16A H 0.173687 0.426255 0.233509 0.049 Uiso 1 1 calc R U . . .
C17 C 0.2906(12) 0.4783(12) 0.1678(6) 0.037(3) Uani 1 1 d . . . . .
C18 C 0.2831(17) 0.5991(15) 0.1640(7) 0.059(4) Uani 1 1 d . . . . .
H18A H 0.343245 0.641827 0.137438 0.088 Uiso 1 1 calc R U . . .
H18B H 0.306858 0.654441 0.212416 0.088 Uiso 1 1 calc R U . . .
H18C H 0.194179 0.581380 0.139680 0.088 Uiso 1 1 calc R U . . .
C19 C 0.9840(9) 0.6471(8) 0.2121(5) 0.0207(19) Uani 1 1 d . . . . .
C20 C 1.0881(10) 0.7627(9) 0.2247(6) 0.027(2) Uani 1 1 d . . . . .
H20A H 1.139161 0.810855 0.271840 0.032 Uiso 1 1 calc R U . . .
C21 C 1.1159(10) 0.8065(10) 0.1661(6) 0.028(2) Uani 1 1 d . . . . .
H21A H 1.186849 0.886216 0.172450 0.034 Uiso 1 1 calc R U . . .
C22 C 1.0406(10) 0.7342(10) 0.0992(6) 0.027(2) Uani 1 1 d . . . . .
H22A H 1.060680 0.762249 0.058707 0.033 Uiso 1 1 calc R U . . .
C23 C 0.9341(9) 0.6188(9) 0.0903(5) 0.022(2) Uani 1 1 d . . . . .
C24 C 0.8474(11) 0.5425(11) 0.0174(6) 0.035(2) Uani 1 1 d . . . . .
H24A H 0.841222 0.455594 0.008336 0.052 Uiso 1 1 calc R U . . .
H24B H 0.883644 0.582100 -0.018311 0.052 Uiso 1 1 calc R U . . .
H24C H 0.760614 0.539673 0.014503 0.052 Uiso 1 1 calc R U . . .
C25 C 1.0776(10) 0.5409(9) 0.3333(5) 0.025(2) Uani 1 1 d . . . . .
C26 C 1.0588(11) 0.4354(11) 0.3568(6) 0.034(2) Uani 1 1 d . . . . .
H26A H 0.973968 0.372568 0.351920 0.040 Uiso 1 1 calc R U . . .
C27 C 1.1684(12) 0.4237(12) 0.3881(6) 0.041(3) Uani 1 1 d . . . . .
H27A H 1.160999 0.352287 0.405755 0.049 Uiso 1 1 calc R U . . .
C28 C 1.2905(11) 0.5188(11) 0.3932(6) 0.036(3) Uani 1 1 d . . . . .
H28A H 1.367208 0.512604 0.414511 0.043 Uiso 1 1 calc R U . . .
C29 C 1.2996(10) 0.6257(10) 0.3663(6) 0.031(2) Uani 1 1 d . . . . .
C30 C 1.4265(12) 0.7272(13) 0.3653(8) 0.050(3) Uani 1 1 d . . . . .
H30A H 1.409682 0.780533 0.335882 0.075 Uiso 1 1 calc R U . . .
H30B H 1.478275 0.687316 0.345173 0.075 Uiso 1 1 calc R U . . .
H30C H 1.474297 0.780136 0.414052 0.075 Uiso 1 1 calc R U . . .
C31 C 0.9064(10) 0.6896(9) 0.3569(6) 0.028(2) Uani 1 1 d . . . . .
C32 C 0.9563(12) 0.7123(11) 0.4281(6) 0.040(3) Uani 1 1 d . . . . .
H32A H 1.007016 0.671058 0.445059 0.048 Uiso 1 1 calc R U . . .
C33 C 0.9317(15) 0.7951(12) 0.4740(7) 0.052(4) Uani 1 1 d . . . . .
H33A H 0.964028 0.812800 0.524089 0.062 Uiso 1 1 calc R U . . .
C34 C 0.8574(14) 0.8544(12) 0.4460(7) 0.048(3) Uani 1 1 d . . . . .
H34A H 0.838441 0.912427 0.477354 0.058 Uiso 1 1 calc R U . . .
C35 C 0.8117(12) 0.8286(11) 0.3729(8) 0.045(3) Uani 1 1 d . . . . .
C36 C 0.7397(14) 0.8930(14) 0.3410(9) 0.057(4) Uani 1 1 d . . . . .
H36A H 0.679485 0.836359 0.295179 0.085 Uiso 1 1 calc R U . . .
H36B H 0.800993 0.971091 0.333249 0.085 Uiso 1 1 calc R U . . .
H36C H 0.690556 0.914677 0.373166 0.085 Uiso 1 1 calc R U . . .
Br2 Br 0.58116(13) -0.06240(13) 0.70291(7) 0.0442(3) Uani 1 1 d . . . . .
Br3 Br 0.59505(12) -0.30331(11) 0.53462(6) 0.0380(3) Uani 1 1 d . . . . .
Br4 Br 0.91868(11) -0.05893(11) 0.66977(6) 0.0380(3) Uani 1 1 d . . . . .
Co2 Co 0.69972(18) -0.10093(16) 0.61962(9) 0.0301(4) Uani 1 1 d . . . . .
N7 N 0.6978(11) 0.0203(10) 0.5588(6) 0.040(2) Uani 1 1 d . . . . .
N8 N 0.7864(15) 0.3930(14) 0.4156(9) 0.075(4) Uani 1 1 d . . . . .
C37 C 0.6877(12) 0.0807(12) 0.5224(7) 0.043(3) Uani 1 1 d . . . . .
C39 C 0.7033(16) 0.4119(14) 0.3869(9) 0.058(4) Uani 1 1 d . . . . .
C38 C 0.6743(16) 0.1588(15) 0.4744(8) 0.058(4) Uani 1 1 d . . . . .
H38A H 0.590699 0.112241 0.438387 0.087 Uiso 1 1 calc R U . . .
H38B H 0.745222 0.177505 0.450772 0.087 Uiso 1 1 calc R U . . .
H38C H 0.678147 0.238725 0.502045 0.087 Uiso 1 1 calc R U . . .
C40 C 0.6053(16) 0.4400(16) 0.3506(10) 0.072(5) Uani 1 1 d . . . . .
H40A H 0.634986 0.479579 0.313403 0.107 Uiso 1 1 calc R U . . .
H40B H 0.587128 0.498810 0.384511 0.107 Uiso 1 1 calc R U . . .
H40C H 0.525849 0.361087 0.328599 0.107 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
As As -0.9300 1.0051 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 As1 C13 111.9(4) . . ?
O1 As1 C1 106.2(4) . . ?
C13 As1 C1 107.4(4) . . ?
O1 As1 C7 112.4(4) . . ?
C13 As1 C7 106.3(4) . . ?
C1 As1 C7 112.5(4) . . ?
O2 As2 C19 105.5(4) . . ?
O2 As2 C25 111.7(4) . . ?
C19 As2 C25 108.4(4) . . ?
O2 As2 C31 113.7(4) . . ?
C19 As2 C31 109.6(4) . . ?
C25 As2 C31 107.9(4) . . ?
O1 Co1 O2 117.3(3) . . ?
O1 Co1 N4 92.2(3) . . ?
O2 Co1 N4 87.4(3) . . ?
O1 Co1 N1 86.3(3) . . ?
O2 Co1 N1 91.5(3) . . ?
N4 Co1 N1 177.4(3) . . ?
O1 Co1 Br1 121.4(2) . . ?
O2 Co1 Br1 121.3(2) . . ?
N4 Co1 Br1 92.40(19) . . ?
N1 Co1 Br1 90.1(2) . . ?
As1 O1 Co1 116.5(4) . . ?
As2 O2 Co1 116.0(4) . . ?
C1 N1 C5 118.2(8) . . ?
C1 N1 Co1 115.1(6) . . ?
C5 N1 Co1 124.2(7) . . ?
C7 N2 C11 116.5(9) . . ?
C13 N3 C17 118.4(9) . . ?
C23 N4 C19 118.2(8) . . ?
C23 N4 Co1 125.4(6) . . ?
C19 N4 Co1 115.9(6) . . ?
C25 N5 C29 116.5(9) . . ?
C31 N6 C35 116.9(10) . . ?
N1 C1 C2 125.5(9) . . ?
N1 C1 As1 110.0(6) . . ?
C2 C1 As1 124.4(8) . . ?
C1 C2 C3 116.1(10) . . ?
C1 C2 H2A 122.0 . . ?
C3 C2 H2A 122.0 . . ?
C4 C3 C2 119.5(10) . . ?
C4 C3 H3A 120.3 . . ?
C2 C3 H3A 120.3 . . ?
C3 C4 C5 121.3(10) . . ?
C3 C4 H4A 119.3 . . ?
C5 C4 H4A 119.3 . . ?
N1 C5 C4 119.2(9) . . ?
N1 C5 C6 119.0(9) . . ?
C4 C5 C6 121.6(10) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N2 C7 C8 127.6(9) . . ?
N2 C7 As1 110.4(7) . . ?
C8 C7 As1 122.1(7) . . ?
C7 C8 C9 115.8(9) . . ?
C7 C8 H8A 122.1 . . ?
C9 C8 H8A 122.1 . . ?
C10 C9 C8 117.6(10) . . ?
C10 C9 H9A 121.2 . . ?
C8 C9 H9A 121.2 . . ?
C11 C10 C9 121.9(10) . . ?
C11 C10 H10A 119.1 . . ?
C9 C10 H10A 119.1 . . ?
N2 C11 C10 120.6(9) . . ?
N2 C11 C12 116.0(10) . . ?
C10 C11 C12 123.4(10) . . ?
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 . . ?
N3 C13 C14 124.1(9) . . ?
N3 C13 As1 113.1(7) . . ?
C14 C13 As1 122.6(8) . . ?
C15 C14 C13 117.9(10) . . ?
C15 C14 H14A 121.0 . . ?
C13 C14 H14A 121.0 . . ?
C16 C15 C14 117.6(11) . . ?
C16 C15 H15A 121.2 . . ?
C14 C15 H15A 121.2 . . ?
C15 C16 C17 122.7(11) . . ?
C15 C16 H16A 118.7 . . ?
C17 C16 H16A 118.7 . . ?
N3 C17 C16 119.2(10) . . ?
N3 C17 C18 117.2(11) . . ?
C16 C17 C18 123.6(11) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N4 C19 C20 123.9(9) . . ?
N4 C19 As2 113.3(7) . . ?
C20 C19 As2 122.8(8) . . ?
C19 C20 C21 117.5(10) . . ?
C19 C20 H20A 121.2 . . ?
C21 C20 H20A 121.2 . . ?
C22 C21 C20 119.5(9) . . ?
C22 C21 H21A 120.3 . . ?
C20 C21 H21A 120.3 . . ?
C21 C22 C23 120.0(9) . . ?
C21 C22 H22A 120.0 . . ?
C23 C22 H22A 120.0 . . ?
N4 C23 C22 120.8(9) . . ?
N4 C23 C24 119.0(9) . . ?
C22 C23 C24 120.2(9) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N5 C25 C26 127.5(10) . . ?
N5 C25 As2 109.7(7) . . ?
C26 C25 As2 122.7(8) . . ?
C25 C26 C27 117.1(10) . . ?
C25 C26 H26A 121.5 . . ?
C27 C26 H26A 121.5 . . ?
C26 C27 C28 118.7(11) . . ?
C26 C27 H27A 120.6 . . ?
C28 C27 H27A 120.6 . . ?
C27 C28 C29 119.8(10) . . ?
C27 C28 H28A 120.1 . . ?
C29 C28 H28A 120.1 . . ?
N5 C29 C28 120.3(10) . . ?
N5 C29 C30 116.5(10) . . ?
C28 C29 C30 123.1(10) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N6 C31 C32 125.4(10) . . ?
N6 C31 As2 113.1(7) . . ?
C32 C31 As2 121.5(9) . . ?
C33 C32 C31 118.1(13) . . ?
C33 C32 H32A 120.9 . . ?
C31 C32 H32A 120.9 . . ?
C32 C33 C34 118.6(12) . . ?
C32 C33 H33A 120.7 . . ?
C34 C33 H33A 120.7 . . ?
C35 C34 C33 120.2(11) . . ?
C35 C34 H34A 119.9 . . ?
C33 C34 H34A 119.9 . . ?
N6 C35 C34 120.8(12) . . ?
N6 C35 C36 116.9(13) . . ?
C34 C35 C36 122.3(12) . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
N7 Co2 Br3 102.8(3) . . ?
N7 Co2 Br4 108.9(3) . . ?
Br3 Co2 Br4 109.37(8) . . ?
N7 Co2 Br2 103.6(3) . . ?
Br3 Co2 Br2 115.29(9) . . ?
Br4 Co2 Br2 115.82(8) . . ?
C37 N7 Co2 174.9(11) . . ?
N7 C37 C38 179.6(14) . . ?
N8 C39 C40 177.2(15) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br1 Co1 2.4296(18) . ?
As1 O1 1.672(6) . ?
As1 C13 1.904(9) . ?
As1 C1 1.926(9) . ?
As1 C7 1.936(9) . ?
As2 O2 1.677(7) . ?
As2 C19 1.909(10) . ?
As2 C25 1.940(10) . ?
As2 C31 1.940(10) . ?
Co1 O1 1.967(7) . ?
Co1 O2 1.971(7) . ?
Co1 N4 2.240(8) . ?
Co1 N1 2.316(8) . ?
N1 C1 1.333(13) . ?
N1 C5 1.347(13) . ?
N2 C7 1.330(13) . ?
N2 C11 1.343(13) . ?
N3 C13 1.333(13) . ?
N3 C17 1.365(13) . ?
N4 C23 1.343(12) . ?
N4 C19 1.347(12) . ?
N5 C25 1.335(13) . ?
N5 C29 1.352(14) . ?
N6 C31 1.348(15) . ?
N6 C35 1.348(14) . ?
C1 C2 1.381(14) . ?
C2 C3 1.395(15) . ?
C2 H2A 0.9500 . ?
C3 C4 1.349(16) . ?
C3 H3A 0.9500 . ?
C4 C5 1.414(14) . ?
C4 H4A 0.9500 . ?
C5 C6 1.500(15) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 C8 1.365(14) . ?
C8 C9 1.398(15) . ?
C8 H8A 0.9500 . ?
C9 C10 1.391(16) . ?
C9 H9A 0.9500 . ?
C10 C11 1.374(16) . ?
C10 H10A 0.9500 . ?
C11 C12 1.508(15) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.397(14) . ?
C14 C15 1.391(16) . ?
C14 H14A 0.9500 . ?
C15 C16 1.370(18) . ?
C15 H15A 0.9500 . ?
C16 C17 1.393(17) . ?
C16 H16A 0.9500 . ?
C17 C18 1.477(18) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C20 1.373(14) . ?
C20 C21 1.388(15) . ?
C20 H20A 0.9500 . ?
C21 C22 1.365(15) . ?
C21 H21A 0.9500 . ?
C22 C23 1.397(14) . ?
C22 H22A 0.9500 . ?
C23 C24 1.495(14) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.362(15) . ?
C26 C27 1.379(17) . ?
C26 H26A 0.9500 . ?
C27 C28 1.397(17) . ?
C27 H27A 0.9500 . ?
C28 C29 1.430(16) . ?
C28 H28A 0.9500 . ?
C29 C30 1.501(16) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.361(16) . ?
C32 C33 1.352(17) . ?
C32 H32A 0.9500 . ?
C33 C34 1.41(2) . ?
C33 H33A 0.9500 . ?
C34 C35 1.38(2) . ?
C34 H34A 0.9500 . ?
C35 C36 1.47(2) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
Br2 Co2 2.392(2) . ?
Br3 Co2 2.371(2) . ?
Br4 Co2 2.372(2) . ?
Co2 N7 2.035(10) . ?
N7 C37 1.123(16) . ?
N8 C39 1.15(2) . ?
C37 C38 1.467(19) . ?
C39 C40 1.42(3) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C13 As1 O1 Co1 102.1(5) . . . . ?
C1 As1 O1 Co1 -14.9(5) . . . . ?
C7 As1 O1 Co1 -138.4(4) . . . . ?
C19 As2 O2 Co1 11.8(5) . . . . ?
C25 As2 O2 Co1 -105.8(5) . . . . ?
C31 As2 O2 Co1 131.9(5) . . . . ?
C5 N1 C1 C2 -4.0(15) . . . . ?
Co1 N1 C1 C2 158.8(8) . . . . ?
C5 N1 C1 As1 172.9(7) . . . . ?
Co1 N1 C1 As1 -24.3(8) . . . . ?
N1 C1 C2 C3 0.6(16) . . . . ?
As1 C1 C2 C3 -175.9(8) . . . . ?
C1 C2 C3 C4 3.8(16) . . . . ?
C2 C3 C4 C5 -4.8(16) . . . . ?
C1 N1 C5 C4 2.9(14) . . . . ?
Co1 N1 C5 C4 -158.1(7) . . . . ?
C1 N1 C5 C6 -173.7(10) . . . . ?
Co1 N1 C5 C6 25.3(13) . . . . ?
C3 C4 C5 N1 1.3(15) . . . . ?
C3 C4 C5 C6 177.9(11) . . . . ?
C11 N2 C7 C8 -0.7(14) . . . . ?
C11 N2 C7 As1 178.9(6) . . . . ?
N2 C7 C8 C9 2.0(14) . . . . ?
As1 C7 C8 C9 -177.5(7) . . . . ?
C7 C8 C9 C10 -1.2(14) . . . . ?
C8 C9 C10 C11 -0.7(15) . . . . ?
C7 N2 C11 C10 -1.4(13) . . . . ?
C7 N2 C11 C12 -178.8(9) . . . . ?
C9 C10 C11 N2 2.1(16) . . . . ?
C9 C10 C11 C12 179.3(10) . . . . ?
C17 N3 C13 C14 -0.1(15) . . . . ?
C17 N3 C13 As1 176.4(8) . . . . ?
N3 C13 C14 C15 0.3(16) . . . . ?
As1 C13 C14 C15 -175.9(9) . . . . ?
C13 C14 C15 C16 1.3(18) . . . . ?
C14 C15 C16 C17 -3.3(19) . . . . ?
C13 N3 C17 C16 -1.7(16) . . . . ?
C13 N3 C17 C18 178.6(11) . . . . ?
C15 C16 C17 N3 3.5(19) . . . . ?
C15 C16 C17 C18 -176.8(13) . . . . ?
C23 N4 C19 C20 -0.3(14) . . . . ?
Co1 N4 C19 C20 172.2(8) . . . . ?
C23 N4 C19 As2 -179.5(6) . . . . ?
Co1 N4 C19 As2 -7.0(8) . . . . ?
N4 C19 C20 C21 -0.5(15) . . . . ?
As2 C19 C20 C21 178.6(7) . . . . ?
C19 C20 C21 C22 -0.3(15) . . . . ?
C20 C21 C22 C23 1.9(15) . . . . ?
C19 N4 C23 C22 1.9(13) . . . . ?
Co1 N4 C23 C22 -169.8(7) . . . . ?
C19 N4 C23 C24 -177.8(9) . . . . ?
Co1 N4 C23 C24 10.5(12) . . . . ?
C21 C22 C23 N4 -2.8(15) . . . . ?
C21 C22 C23 C24 176.9(10) . . . . ?
C29 N5 C25 C26 1.8(16) . . . . ?
C29 N5 C25 As2 -177.6(7) . . . . ?
N5 C25 C26 C27 -0.5(17) . . . . ?
As2 C25 C26 C27 178.9(9) . . . . ?
C25 C26 C27 C28 -0.5(17) . . . . ?
C26 C27 C28 C29 0.1(18) . . . . ?
C25 N5 C29 C28 -2.2(15) . . . . ?
C25 N5 C29 C30 175.1(10) . . . . ?
C27 C28 C29 N5 1.3(17) . . . . ?
C27 C28 C29 C30 -175.7(12) . . . . ?
C35 N6 C31 C32 -0.6(15) . . . . ?
C35 N6 C31 As2 -179.8(7) . . . . ?
N6 C31 C32 C33 1.3(18) . . . . ?
As2 C31 C32 C33 -179.6(9) . . . . ?
C31 C32 C33 C34 -0.7(19) . . . . ?
C32 C33 C34 C35 -0.5(19) . . . . ?
C31 N6 C35 C34 -0.6(15) . . . . ?
C31 N6 C35 C36 177.3(10) . . . . ?
C33 C34 C35 N6 1.2(18) . . . . ?
C33 C34 C35 C36 -176.7(12) . . . . ?
