# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 2039592'
loop_
_audit_author_name
_audit_author_address
'Andrew Bond'
;University of Cambridge
United Kingdom
;
_audit_update_record             
;
2020-11-18 deposited with the CCDC.	2020-11-26 downloaded from the CCDC.
;
#CCDC-2039592
#===============================================================================
_audit_creation_method           SHELXL-2018/3

#-------------------------------------------------------------------------------
# Inserted by local software: cifUpdate ver. 3.1  (Andrew D. Bond, March 2019)
#-------------------------------------------------------------------------------
_cambridge_user_name             'Alex Plajer'
_cambridge_user_crsid            ajp33
_cambridge_supervisor_name       'Dominic Wright'
_cambridge_supervisor_crsid      dsw1000
_cambridge_crystallographer_name 'Andrew Bond'
_cambridge_crystallographer_crsid adb29
_cambridge_sample_id             DS_As(V)CuPF6
_cambridge_data_id               DW_B1_0290
#-------------------------------------------------------------------------------

_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C20 H21 As Cu N4 O +, F6 P -'
_chemical_formula_sum            'C20 H21 As Cu F6 N4 O P'
_chemical_formula_weight         616.84

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'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_H-M_alt        'C 2/m'
_space_group_name_Hall           '-C 2y'

_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'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z'

_cell_length_a                   17.9397(5)
_cell_length_b                   14.5346(4)
_cell_length_c                   8.8190(2)
_cell_angle_alpha                90
_cell_angle_beta                 91.8006(13)
_cell_angle_gamma                90
_cell_volume                     2298.39(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    180(2)
_cell_measurement_reflns_used    4908
_cell_measurement_theta_min      3.91
_cell_measurement_theta_max      66.58

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.783
_exptl_crystal_F_000             1232
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    4.253
_shelx_estimated_absorpt_T_min   0.455
_shelx_estimated_absorpt_T_max   0.784
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5451
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_process_details   'SADABS (Bruker, 2014)'

_diffrn_ambient_temperature      180(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Incoatec I\mS Cu microsource'
_diffrn_measurement_device_type  'Bruker D8-QUEST PHOTON-100'
_diffrn_measurement_method       'ω and φ-scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            7344
_diffrn_reflns_av_unetI/netI     0.0280
_diffrn_reflns_av_R_equivalents  0.0308
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         3.915
_diffrn_reflns_theta_max         66.578
_diffrn_reflns_theta_full        66.578
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             2110
_reflns_number_gt                1887
_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       'APEX3 (Bruker, 2016)'
_computing_cell_refinement       'SAINT (Bruker, 2016)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2015)'
_computing_molecular_graphics    'Mercury (Macrae et al., 2008)'
_computing_publication_material  SHELXL

_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)+(0.0288P)²+3.6258P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.00042(4)
_refine_ls_number_reflns         2110
_refine_ls_number_parameters     204
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.0312
_refine_ls_R_factor_gt           0.0261
_refine_ls_wR_factor_ref         0.0673
_refine_ls_wR_factor_gt          0.0643
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_restrained_S_all      1.076
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.363
_refine_diff_density_min         -0.260
_refine_diff_density_rms         0.063

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
As1 As 0.16354(2) 0.500000 0.40470(4) 0.01913(13) Uani 1 2 d S T P . .
Cu1 Cu 0.31858(2) 0.500000 0.57197(5) 0.02420(15) Uani 1 2 d S T P . .
O1 O 0.08242(12) 0.500000 0.3151(3) 0.0293(6) Uani 1 2 d S T P . .
N1 N 0.22389(14) 0.500000 0.7025(3) 0.0188(6) Uani 1 2 d S T P . .
N2 N 0.29050(9) 0.61304(14) 0.4264(2) 0.0203(4) Uani 1 1 d . . . . .
N3 N 0.41938(15) 0.500000 0.6610(3) 0.0277(7) Uani 1 2 d S T P . .
C1 C 0.15851(16) 0.500000 0.6229(3) 0.0192(7) Uani 1 2 d S T P . .
C2 C 0.08897(17) 0.500000 0.6855(4) 0.0253(7) Uani 1 2 d S T P . .
H2A H 0.044647 0.500000 0.623618 0.030 Uiso 1 2 calc R U P . .
C3 C 0.08657(19) 0.500000 0.8425(4) 0.0306(8) Uani 1 2 d S T P . .
H3A H 0.040082 0.500000 0.891176 0.037 Uiso 1 2 calc R U P . .
C4 C 0.1523(2) 0.500000 0.9267(4) 0.0303(8) Uani 1 2 d S T P . .
H4A H 0.151225 0.500000 1.034356 0.036 Uiso 1 2 calc R U P . .
C5 C 0.22074(18) 0.500000 0.8555(4) 0.0222(7) Uani 1 2 d S T P . .
C6 C 0.2931(2) 0.500000 0.9456(4) 0.0315(8) Uani 1 2 d S T P . .
H6A H 0.285499 0.500000 1.055168 0.047 Uiso 1 2 d R U P . .
H6B H 0.321039 0.554210 0.913498 0.047 Uiso 1 1 d R U . . .
C7 C 0.22297(12) 0.60563(17) 0.3553(2) 0.0208(5) Uani 1 1 d . . . . .
C8 C 0.19356(13) 0.66803(19) 0.2520(3) 0.0272(5) Uani 1 1 d . . . . .
H8A H 0.145352 0.659702 0.206365 0.033 Uiso 1 1 calc R U . . .
C9 C 0.23724(16) 0.74349(19) 0.2173(3) 0.0347(6) Uani 1 1 d . . . . .
H9A H 0.219938 0.787655 0.145007 0.042 Uiso 1 1 calc R U . . .
C10 C 0.30599(15) 0.75343(19) 0.2892(3) 0.0315(6) Uani 1 1 d . . . . .
H10A H 0.336321 0.804941 0.266727 0.038 Uiso 1 1 calc R U . . .
C11 C 0.33133(12) 0.68833(18) 0.3947(3) 0.0253(5) Uani 1 1 d . . . . .
C12 C 0.40518(13) 0.6999(2) 0.4758(3) 0.0348(6) Uani 1 1 d . . . . .
H12A H 0.400221 0.685282 0.583524 0.052 Uiso 1 1 calc R U . . .
H12B H 0.422070 0.763634 0.465419 0.052 Uiso 1 1 calc R U . . .
H12C H 0.441648 0.658327 0.431702 0.052 Uiso 1 1 calc R U . . .
C13 C 0.47778(19) 0.500000 0.7124(4) 0.0256(7) Uani 1 2 d S T P . .
C14 C 0.55366(19) 0.500000 0.7768(5) 0.0348(9) Uani 1 2 d S T P . .
H14A H 0.589792 0.500000 0.695716 0.052 Uiso 1 2 d R U P . .
H14B H 0.561812 0.554850 0.839785 0.052 Uiso 1 1 d R U . . .
P1 P 0.500000 0.74064(7) 1.000000 0.0308(2) Uani 1 2 d DS T P . .
F1 F 0.5005(3) 0.7114(3) 1.1715(5) 0.0752(18) Uani 0.5 1 d D . P A -1
F2 F 0.4579(2) 0.6478(3) 0.9541(5) 0.0704(13) Uani 0.5 1 d D . P A -1
F3 F 0.4208(2) 0.7881(4) 1.0181(5) 0.0662(13) Uani 0.5 1 d D . P A -1
F4 F 0.5779(2) 0.6926(4) 0.9812(6) 0.0818(16) Uani 0.5 1 d D . P A -1
F5 F 0.5395(2) 0.8336(3) 1.0413(5) 0.0714(13) Uani 0.5 1 d D . P A -1
F6 F 0.4969(3) 0.7679(4) 0.8253(5) 0.0740(17) Uani 0.5 1 d D . P A -1


_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
As1 O1 1.634(2) . ?
As1 C7 1.927(2) . ?
As1 C7 1.927(2) 6_565 ?
As1 C1 1.929(3) . ?
Cu1 N3 1.948(3) . ?
Cu1 N1 2.082(3) . ?
Cu1 N2 2.136(2) 6_565 ?
Cu1 N2 2.136(2) . ?
N1 C1 1.348(4) . ?
N1 C5 1.353(4) . ?
N2 C7 1.351(3) . ?
N2 C11 1.351(3) . ?
N3 C13 1.128(4) . ?
C1 C2 1.380(4) . ?
C2 C3 1.387(5) . ?
C2 H2A 0.9500 . ?
C3 C4 1.374(5) . ?
C3 H3A 0.9500 . ?
C4 C5 1.396(5) . ?
C4 H4A 0.9500 . ?
C5 C6 1.501(5) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6B 0.9800 6_565 ?
C7 C8 1.379(3) . ?
C8 C9 1.388(4) . ?
C8 H8A 0.9500 . ?
C9 C10 1.377(4) . ?
C9 H9A 0.9500 . ?
C10 C11 1.393(4) . ?
C10 H10A 0.9500 . ?
C11 C12 1.495(3) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.459(5) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9801 . ?
C14 H14B 0.9800 6_565 ?
P1 F5 1.563(4) . ?
P1 F1 1.571(4) . ?
P1 F4 1.575(4) . ?
P1 F6 1.590(4) . ?
P1 F3 1.591(3) . ?
P1 F2 1.592(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 C7 112.41(8) . . ?
O1 As1 C7 112.41(8) . 6_565 ?
C7 As1 C7 105.65(13) . 6_565 ?
O1 As1 C1 114.43(12) . . ?
C7 As1 C1 105.62(8) . . ?
C7 As1 C1 105.62(8) 6_565 . ?
N3 Cu1 N1 122.71(11) . . ?
N3 Cu1 N2 116.14(7) . 6_565 ?
N1 Cu1 N2 98.70(7) . 6_565 ?
N3 Cu1 N2 116.14(7) . . ?
N1 Cu1 N2 98.70(7) . . ?
N2 Cu1 N2 100.58(10) 6_565 . ?
C1 N1 C5 117.2(3) . . ?
C1 N1 Cu1 115.1(2) . . ?
C5 N1 Cu1 127.8(2) . . ?
C7 N2 C11 116.9(2) . . ?
C7 N2 Cu1 114.14(16) . . ?
C11 N2 Cu1 128.93(15) . . ?
C13 N3 Cu1 179.9(3) . . ?
N1 C1 C2 125.1(3) . . ?
N1 C1 As1 116.9(2) . . ?
C2 C1 As1 118.0(2) . . ?
C1 C2 C3 117.1(3) . . ?
C1 C2 H2A 121.4 . . ?
C3 C2 H2A 121.4 . . ?
C4 C3 C2 119.1(3) . . ?
C4 C3 H3A 120.4 . . ?
C2 C3 H3A 120.4 . . ?
C3 C4 C5 120.6(3) . . ?
C3 C4 H4A 119.7 . . ?
C5 C4 H4A 119.7 . . ?
N1 C5 C4 120.9(3) . . ?
N1 C5 C6 117.7(3) . . ?
C4 C5 C6 121.4(3) . . ?
C5 C6 H6A 112.1 . . ?
C5 C6 H6B 106.8 . . ?
H6A C6 H6B 111.9 . . ?
C5 C6 H6B 106.76(10) . 6_565 ?
H6A C6 H6B 111.9 . 6_565 ?
H6B C6 H6B 107.0 . 6_565 ?
N2 C7 C8 125.0(2) . . ?
N2 C7 As1 116.94(17) . . ?
C8 C7 As1 118.08(17) . . ?
C7 C8 C9 117.3(2) . . ?
C7 C8 H8A 121.4 . . ?
C9 C8 H8A 121.4 . . ?
C10 C9 C8 119.0(2) . . ?
C10 C9 H9A 120.5 . . ?
C8 C9 H9A 120.5 . . ?
C9 C10 C11 120.3(2) . . ?
C9 C10 H10A 119.8 . . ?
C11 C10 H10A 119.8 . . ?
N2 C11 C10 121.4(2) . . ?
N2 C11 C12 118.0(2) . . ?
C10 C11 C12 120.6(2) . . ?
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 179.2(4) . . ?
C13 C14 H14A 110.3 . . ?
C13 C14 H14B 110.0 . . ?
H14A C14 H14B 108.9 . . ?
C13 C14 H14B 109.97(11) . 6_565 ?
H14A C14 H14B 108.9 . 6_565 ?
H14B C14 H14B 108.9 . 6_565 ?
F5 P1 F1 91.2(2) . . ?
F5 P1 F4 90.6(2) . . ?
F1 P1 F4 90.1(3) . . ?
F5 P1 F6 90.7(3) . . ?
F1 P1 F6 177.9(3) . . ?
F4 P1 F6 90.7(3) . . ?
F5 P1 F3 90.1(3) . . ?
F1 P1 F3 89.9(3) . . ?
F4 P1 F3 179.3(3) . . ?
F6 P1 F3 89.2(2) . . ?
F5 P1 F2 178.1(2) . . ?
F1 P1 F2 90.2(3) . . ?
F4 P1 F2 90.7(3) . . ?
F6 P1 F2 87.9(2) . . ?
F3 P1 F2 88.6(2) . . ?

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
C5 N1 C1 C2 0.000(1) . . . . ?
Cu1 N1 C1 C2 180.000(1) . . . . ?
C5 N1 C1 As1 180.000(0) . . . . ?
Cu1 N1 C1 As1 0.000(1) . . . . ?
N1 C1 C2 C3 0.000(1) . . . . ?
As1 C1 C2 C3 180.000(1) . . . . ?
C1 C2 C3 C4 0.000(1) . . . . ?
C2 C3 C4 C5 0.000(1) . . . . ?
C1 N1 C5 C4 0.000(1) . . . . ?
Cu1 N1 C5 C4 180.000(1) . . . . ?
C1 N1 C5 C6 180.000(1) . . . . ?
Cu1 N1 C5 C6 0.000(1) . . . . ?
C3 C4 C5 N1 0.000(1) . . . . ?
C3 C4 C5 C6 180.000(1) . . . . ?
C11 N2 C7 C8 1.1(3) . . . . ?
Cu1 N2 C7 C8 -177.64(19) . . . . ?
C11 N2 C7 As1 -178.31(16) . . . . ?
Cu1 N2 C7 As1 3.0(2) . . . . ?
N2 C7 C8 C9 0.9(4) . . . . ?
As1 C7 C8 C9 -179.76(19) . . . . ?
C7 C8 C9 C10 -1.5(4) . . . . ?
C8 C9 C10 C11 0.3(4) . . . . ?
C7 N2 C11 C10 -2.4(3) . . . . ?
Cu1 N2 C11 C10 176.13(17) . . . . ?
C7 N2 C11 C12 177.9(2) . . . . ?
Cu1 N2 C11 C12 -3.6(3) . . . . ?
C9 C10 C11 N2 1.8(4) . . . . ?
C9 C10 C11 C12 -178.6(2) . . . . ?

####################################################################### 
# 
# 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_10A
_database_code_depnum_ccdc_archive 'CCDC 2039598'
loop_
_audit_author_name
_audit_author_address
'Andrew Bond'
;University of Cambridge
United Kingdom
;
_audit_update_record             
;
2020-10-20 deposited with the CCDC.	2020-11-26 downloaded from the CCDC.
;
#===============================================================================
_audit_creation_method           SHELXL-2018/1

#-------------------------------------------------------------------------------
# Inserted by local software: cifUpdate ver. 3.1  (Andrew D. Bond, March 2019)
#-------------------------------------------------------------------------------
_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)Pt
_cambridge_data_id               DW_B1_0320
#-------------------------------------------------------------------------------

_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C36 H36 As2 Cl2 N6 Pt'
_chemical_formula_sum            'C36 H36 As2 Cl2 N6 Pt'
_chemical_formula_weight         968.54

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'
Cl Cl 0.3639 0.7018 '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'
Pt Pt -4.5932 6.9264 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   11.1512(4)
_cell_length_b                   17.0883(6)
_cell_length_c                   18.9656(6)
_cell_angle_alpha                90
_cell_angle_beta                 100.393(2)
_cell_angle_gamma                90
_cell_volume                     3554.7(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    180(2)
_cell_measurement_reflns_used    9913
_cell_measurement_theta_min      2.59
_cell_measurement_theta_max      66.81

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.810
_exptl_crystal_F_000             1888
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    11.113
_shelx_estimated_absorpt_T_min   0.349
_shelx_estimated_absorpt_T_max   0.470
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6104
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_process_details   'SADABS (Bruker, 2014)'

_diffrn_ambient_temperature      180(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Incoatec I\mS Cu microsource'
_diffrn_measurement_device_type  'Bruker D8-QUEST PHOTON-100'
_diffrn_measurement_method       'ω and φ-scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            21045
_diffrn_reflns_av_unetI/netI     0.0344
_diffrn_reflns_av_R_equivalents  0.0348
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         3.507
_diffrn_reflns_theta_max         66.804
_diffrn_reflns_theta_full        66.804
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 0.990
_reflns_number_total             6257
_reflns_number_gt                5657
_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       'APEX3 (Bruker, 2016)'
_computing_cell_refinement       'SAINT (Bruker, 2016)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2015)'
_computing_molecular_graphics    'Mercury (Macrae et al., 2008)'
_computing_publication_material  SHELXL

_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)+(0.0176P)²+4.8741P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6257
_refine_ls_number_parameters     430
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0316
_refine_ls_R_factor_gt           0.0266
_refine_ls_wR_factor_ref         0.0584
_refine_ls_wR_factor_gt          0.0568
_refine_ls_goodness_of_fit_ref   1.129
_refine_ls_restrained_S_all      1.129
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.707
_refine_diff_density_min         -0.949
_refine_diff_density_rms         0.110

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
Pt1 Pt 0.60821(2) 0.82090(2) 0.63796(2) 0.01386(6) Uani 1 1 d . . . . .
As1 As 0.45294(4) 0.77126(2) 0.54874(2) 0.01534(10) Uani 1 1 d . . . . .
As2 As 0.76719(4) 0.74875(3) 0.60419(2) 0.01558(10) Uani 1 1 d . . . . .
Cl1 Cl 0.44834(8) 0.89301(6) 0.67213(5) 0.01986(19) Uani 1 1 d . . . . .
Cl2 Cl 0.74701(8) 0.88302(6) 0.72718(5) 0.0229(2) Uani 1 1 d . . . . .
N1 N 0.5404(3) 0.6384(2) 0.49012(17) 0.0223(7) Uani 1 1 d . . . . .
N2 N 0.2425(3) 0.8588(2) 0.48636(17) 0.0234(8) Uani 1 1 d . . . . .
N3 N 0.3869(3) 0.6762(2) 0.65255(17) 0.0224(7) Uani 1 1 d . . . . .
N4 N 0.7448(3) 0.8316(2) 0.47831(16) 0.0204(7) Uani 1 1 d . . . . .
N5 N 0.8523(3) 0.5933(2) 0.60841(18) 0.0252(8) Uani 1 1 d . . . . .
N6 N 0.9714(3) 0.7470(2) 0.71339(17) 0.0236(8) Uani 1 1 d . . . . .
C1 C 0.4905(3) 0.7073(2) 0.4694(2) 0.0197(8) Uani 1 1 d . . . . .
C2 C 0.4699(4) 0.7340(3) 0.3998(2) 0.0253(9) Uani 1 1 d . . . . .
H2A H 0.434830 0.784032 0.388055 0.030 Uiso 1 1 calc R U . . .
C3 C 0.5012(4) 0.6863(3) 0.3476(2) 0.0340(11) Uani 1 1 d . . . . .
H3A H 0.488560 0.702873 0.299043 0.041 Uiso 1 1 calc R U . . .
C4 C 0.5511(4) 0.6145(3) 0.3669(2) 0.0319(11) Uani 1 1 d . . . . .
H4A H 0.571993 0.580288 0.331541 0.038 Uiso 1 1 calc R U . . .
C5 C 0.5709(4) 0.5921(3) 0.4384(2) 0.0272(10) Uani 1 1 d . . . . .
C6 C 0.6299(5) 0.5153(3) 0.4616(3) 0.0424(13) Uani 1 1 d . . . . .
H6A H 0.642035 0.511262 0.513959 0.064 Uiso 1 1 calc R U . . .
H6B H 0.708849 0.512005 0.446035 0.064 Uiso 1 1 calc R U . . .
H6C H 0.577259 0.472521 0.440019 0.064 Uiso 1 1 calc R U . . .
C7 C 0.3636(4) 0.8579(2) 0.49600(19) 0.0189(8) Uani 1 1 d . . . . .
C8 C 0.4330(4) 0.9126(3) 0.4681(2) 0.0274(10) Uani 1 1 d . . . . .
H8A H 0.519439 0.909203 0.476375 0.033 Uiso 1 1 calc R U . . .
C9 C 0.3722(4) 0.9727(3) 0.4274(2) 0.0311(10) Uani 1 1 d . . . . .
H9A H 0.416345 1.011122 0.406395 0.037 Uiso 1 1 calc R U . . .
C10 C 0.2469(4) 0.9760(3) 0.4180(2) 0.0298(10) Uani 1 1 d . . . . .
H10A H 0.203532 1.017197 0.391058 0.036 Uiso 1 1 calc R U . . .
C11 C 0.1852(4) 0.9187(3) 0.4481(2) 0.0268(10) Uani 1 1 d . . . . .
C12 C 0.0502(5) 0.9203(3) 0.4383(3) 0.0459(13) Uani 1 1 d . . . . .
H12A H 0.017752 0.868459 0.423297 0.069 Uiso 1 1 calc R U . . .
H12B H 0.018173 0.958892 0.401413 0.069 Uiso 1 1 calc R U . . .
H12C H 0.025544 0.934702 0.483600 0.069 Uiso 1 1 calc R U . . .
C13 C 0.3381(4) 0.7062(2) 0.5886(2) 0.0195(8) Uani 1 1 d . . . . .
C14 C 0.2212(4) 0.6922(3) 0.5532(2) 0.0265(9) Uani 1 1 d . . . . .
H14A H 0.191940 0.713295 0.506968 0.032 Uiso 1 1 calc R U . . .
C15 C 0.1473(4) 0.6455(3) 0.5881(3) 0.0335(11) Uani 1 1 d . . . . .
H15A H 0.064960 0.635273 0.566847 0.040 Uiso 1 1 calc R U . . .
C16 C 0.1968(4) 0.6146(3) 0.6545(2) 0.0301(10) Uani 1 1 d . . . . .
H16A H 0.148131 0.582723 0.679140 0.036 Uiso 1 1 calc R U . . .
C17 C 0.3159(4) 0.6299(3) 0.6848(2) 0.0274(10) Uani 1 1 d . . . . .
C18 C 0.3749(5) 0.5953(3) 0.7552(2) 0.0398(12) Uani 1 1 d . . . . .
H18A H 0.447097 0.626072 0.775386 0.060 Uiso 1 1 calc R U . . .
H18B H 0.399100 0.541211 0.747862 0.060 Uiso 1 1 calc R U . . .
H18C H 0.316921 0.596002 0.788382 0.060 Uiso 1 1 calc R U . . .
C19 C 0.7776(3) 0.7598(2) 0.50278(19) 0.0181(8) Uani 1 1 d . . . . .
C20 C 0.8204(4) 0.7021(3) 0.4629(2) 0.0246(9) Uani 1 1 d . . . . .
H20A H 0.844092 0.652233 0.482767 0.029 Uiso 1 1 calc R U . . .
C21 C 0.8273(4) 0.7202(3) 0.3924(2) 0.0304(10) Uani 1 1 d . . . . .
H21A H 0.855826 0.682182 0.362742 0.036 Uiso 1 1 calc R U . . .
C22 C 0.7929(4) 0.7926(3) 0.3656(2) 0.0305(11) Uani 1 1 d . . . . .
H22A H 0.796062 0.804973 0.317084 0.037 Uiso 1 1 calc R U . . .
C23 C 0.7529(4) 0.8486(3) 0.4102(2) 0.0240(9) Uani 1 1 d . . . . .
C24 C 0.7182(4) 0.9295(3) 0.3845(2) 0.0376(12) Uani 1 1 d . . . . .
H24A H 0.736525 0.966201 0.424744 0.056 Uiso 1 1 calc R U . . .
H24B H 0.630833 0.931192 0.364656 0.056 Uiso 1 1 calc R U . . .
H24C H 0.764639 0.944239 0.347326 0.056 Uiso 1 1 calc R U . . .
C25 C 0.7660(4) 0.6380(2) 0.6286(2) 0.0203(8) Uani 1 1 d . . . . .
C26 C 0.6803(4) 0.6113(3) 0.6664(2) 0.0252(9) Uani 1 1 d . . . . .
H26A H 0.620698 0.645445 0.679409 0.030 Uiso 1 1 calc R U . . .
C27 C 0.6836(4) 0.5327(3) 0.6851(2) 0.0351(11) Uani 1 1 d . . . . .
H27A H 0.625973 0.511454 0.711184 0.042 Uiso 1 1 calc R U . . .
C28 C 0.7717(5) 0.4866(3) 0.6651(3) 0.0384(12) Uani 1 1 d . . . . .
H28A H 0.775741 0.432836 0.678101 0.046 Uiso 1 1 calc R U . . .
C29 C 0.8546(4) 0.5161(3) 0.6266(2) 0.0330(11) Uani 1 1 d . . . . .
C30 C 0.9489(5) 0.4650(3) 0.6020(3) 0.0530(15) Uani 1 1 d . . . . .
H30A H 0.985204 0.493012 0.565975 0.080 Uiso 1 1 calc R U . . .
H30B H 0.910296 0.416827 0.581083 0.080 Uiso 1 1 calc R U . . .
H30C H 1.012607 0.452004 0.643069 0.080 Uiso 1 1 calc R U . . .
C31 C 0.9322(4) 0.7789(2) 0.6491(2) 0.0194(8) Uani 1 1 d . . . . .
C32 C 0.9996(4) 0.8287(3) 0.6152(2) 0.0291(10) Uani 1 1 d . . . . .
H32A H 0.966280 0.851110 0.570128 0.035 Uiso 1 1 calc R U . . .
C33 C 1.1182(4) 0.8454(3) 0.6487(2) 0.0327(11) Uani 1 1 d . . . . .
H33A H 1.168792 0.878788 0.626664 0.039 Uiso 1 1 calc R U . . .
C34 C 1.1603(4) 0.8123(3) 0.7145(2) 0.0313(11) Uani 1 1 d . . . . .
H34A H 1.241474 0.822218 0.738092 0.038 Uiso 1 1 calc R U . . .
C35 C 1.0863(4) 0.7653(3) 0.7463(2) 0.0269(10) Uani 1 1 d . . . . .
C36 C 1.1272(5) 0.7301(4) 0.8188(3) 0.0487(15) Uani 1 1 d . . . . .
H36D H 1.133044 0.673176 0.814334 0.073 Uiso 1 1 calc R U . . .
H36A H 1.068048 0.742756 0.849593 0.073 Uiso 1 1 calc R U . . .
H36B H 1.207152 0.751363 0.840093 0.073 Uiso 1 1 calc R U . . .


_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
Pt1 Cl2 2.3326(9) . ?
Pt1 As2 2.3415(4) . ?
Pt1 As1 2.3503(4) . ?
Pt1 Cl1 2.3523(9) . ?
As1 C13 1.948(4) . ?
As1 C7 1.955(4) . ?
As1 C1 1.964(4) . ?
As2 C25 1.949(4) . ?
As2 C31 1.952(4) . ?
As2 C19 1.957(4) . ?
N1 C1 1.331(5) . ?
N1 C5 1.351(5) . ?
N2 C7 1.330(5) . ?
N2 C11 1.347(5) . ?
N3 C13 1.338(5) . ?
N3 C17 1.341(5) . ?
N4 C19 1.339(5) . ?
N4 C23 1.343(5) . ?
N5 C25 1.338(5) . ?
N5 C29 1.363(6) . ?
N6 C31 1.335(5) . ?
N6 C35 1.358(5) . ?
C1 C2 1.377(6) . ?
C2 C3 1.375(6) . ?
C2 H2A 0.9500 . ?
C3 C4 1.368(7) . ?
C3 H3A 0.9500 . ?
C4 C5 1.388(6) . ?
C4 H4A 0.9500 . ?
C5 C6 1.497(7) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 C8 1.379(6) . ?
C8 C9 1.386(6) . ?
C8 H8A 0.9500 . ?
C9 C10 1.378(7) . ?
C9 H9A 0.9500 . ?
C10 C11 1.377(6) . ?
C10 H10A 0.9500 . ?
C11 C12 1.483(6) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.376(6) . ?
C14 C15 1.396(6) . ?
C14 H14A 0.9500 . ?
C15 C16 1.384(7) . ?
C15 H15A 0.9500 . ?
C16 C17 1.375(6) . ?
C16 H16A 0.9500 . ?
C17 C18 1.500(6) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C20 1.380(6) . ?
C20 C21 1.388(6) . ?
C20 H20A 0.9500 . ?
C21 C22 1.367(7) . ?
C21 H21A 0.9500 . ?
C22 C23 1.402(6) . ?
C22 H22A 0.9500 . ?
C23 C24 1.494(6) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.372(6) . ?
C26 C27 1.388(6) . ?
C26 H26A 0.9500 . ?
C27 C28 1.365(7) . ?
C27 H27A 0.9500 . ?
C28 C29 1.373(7) . ?
C28 H28A 0.9500 . ?
C29 C30 1.504(7) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.370(6) . ?
C32 C33 1.390(6) . ?
C32 H32A 0.9500 . ?
C33 C34 1.373(7) . ?
C33 H33A 0.9500 . ?
C34 C35 1.368(6) . ?
C34 H34A 0.9500 . ?
C35 C36 1.494(6) . ?
C36 H36D 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?

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
Cl2 Pt1 As2 90.12(3) . . ?
Cl2 Pt1 As1 173.12(3) . . ?
As2 Pt1 As1 96.246(15) . . ?
Cl2 Pt1 Cl1 89.91(3) . . ?
As2 Pt1 Cl1 179.79(3) . . ?
As1 Pt1 Cl1 83.74(3) . . ?
C13 As1 C7 108.69(17) . . ?
C13 As1 C1 103.04(16) . . ?
C7 As1 C1 100.86(16) . . ?
C13 As1 Pt1 112.14(11) . . ?
C7 As1 Pt1 109.65(12) . . ?
C1 As1 Pt1 121.40(11) . . ?
C25 As2 C31 101.47(17) . . ?
C25 As2 C19 109.39(17) . . ?
C31 As2 C19 100.65(15) . . ?
C25 As2 Pt1 114.10(12) . . ?
C31 As2 Pt1 116.25(12) . . ?
C19 As2 Pt1 113.57(12) . . ?
C1 N1 C5 116.8(4) . . ?
C7 N2 C11 117.0(4) . . ?
C13 N3 C17 117.5(4) . . ?
C19 N4 C23 118.0(4) . . ?
C25 N5 C29 117.4(4) . . ?
C31 N6 C35 116.9(4) . . ?
N1 C1 C2 124.3(4) . . ?
N1 C1 As1 113.7(3) . . ?
C2 C1 As1 121.9(3) . . ?
C3 C2 C1 118.3(4) . . ?
C3 C2 H2A 120.8 . . ?
C1 C2 H2A 120.8 . . ?
C4 C3 C2 118.9(4) . . ?
C4 C3 H3A 120.6 . . ?
C2 C3 H3A 120.6 . . ?
C3 C4 C5 119.6(4) . . ?
C3 C4 H4A 120.2 . . ?
C5 C4 H4A 120.2 . . ?
N1 C5 C4 122.1(4) . . ?
N1 C5 C6 117.0(4) . . ?
C4 C5 C6 120.9(4) . . ?
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 124.4(4) . . ?
N2 C7 As1 119.4(3) . . ?
C8 C7 As1 116.2(3) . . ?
C7 C8 C9 117.7(4) . . ?
C7 C8 H8A 121.2 . . ?
C9 C8 H8A 121.2 . . ?
C10 C9 C8 119.0(4) . . ?
C10 C9 H9A 120.5 . . ?
C8 C9 H9A 120.5 . . ?
C11 C10 C9 119.2(4) . . ?
C11 C10 H10A 120.4 . . ?
C9 C10 H10A 120.4 . . ?
N2 C11 C10 122.6(4) . . ?
N2 C11 C12 117.0(4) . . ?
C10 C11 C12 120.4(4) . . ?
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 124.7(4) . . ?
N3 C13 As1 112.5(3) . . ?
C14 C13 As1 122.8(3) . . ?
C13 C14 C15 117.2(4) . . ?
C13 C14 H14A 121.4 . . ?
C15 C14 H14A 121.4 . . ?
C16 C15 C14 118.4(4) . . ?
C16 C15 H15A 120.8 . . ?
C14 C15 H15A 120.8 . . ?
C17 C16 C15 120.3(4) . . ?
C17 C16 H16A 119.8 . . ?
C15 C16 H16A 119.8 . . ?
N3 C17 C16 121.8(4) . . ?
N3 C17 C18 116.0(4) . . ?
C16 C17 C18 122.2(4) . . ?
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 124.4(4) . . ?
N4 C19 As2 111.6(3) . . ?
C20 C19 As2 123.9(3) . . ?
C19 C20 C21 117.0(4) . . ?
C19 C20 H20A 121.5 . . ?
C21 C20 H20A 121.5 . . ?
C22 C21 C20 119.9(4) . . ?
C22 C21 H21A 120.0 . . ?
C20 C21 H21A 120.0 . . ?
C21 C22 C23 119.4(4) . . ?
C21 C22 H22A 120.3 . . ?
C23 C22 H22A 120.3 . . ?
N4 C23 C22 121.2(4) . . ?
N4 C23 C24 117.1(4) . . ?
C22 C23 C24 121.7(4) . . ?
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 124.4(4) . . ?
N5 C25 As2 116.7(3) . . ?
C26 C25 As2 118.9(3) . . ?
C25 C26 C27 117.8(4) . . ?
C25 C26 H26A 121.1 . . ?
C27 C26 H26A 121.1 . . ?
C28 C27 C26 118.3(4) . . ?
C28 C27 H27A 120.9 . . ?
C26 C27 H27A 120.9 . . ?
C27 C28 C29 121.5(4) . . ?
C27 C28 H28A 119.2 . . ?
C29 C28 H28A 119.2 . . ?
N5 C29 C28 120.5(4) . . ?
N5 C29 C30 117.7(4) . . ?
C28 C29 C30 121.8(4) . . ?
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 124.4(4) . . ?
N6 C31 As2 114.7(3) . . ?
C32 C31 As2 120.9(3) . . ?
C31 C32 C33 118.2(4) . . ?
C31 C32 H32A 120.9 . . ?
C33 C32 H32A 120.9 . . ?
C34 C33 C32 118.1(4) . . ?
C34 C33 H33A 121.0 . . ?
C32 C33 H33A 120.9 . . ?
C35 C34 C33 120.6(4) . . ?
C35 C34 H34A 119.7 . . ?
C33 C34 H34A 119.7 . . ?
N6 C35 C34 121.7(4) . . ?
N6 C35 C36 115.9(4) . . ?
C34 C35 C36 122.3(4) . . ?
C35 C36 H36D 109.5 . . ?
C35 C36 H36A 109.5 . . ?
H36D C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36D C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?

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
C5 N1 C1 C2 -0.8(6) . . . . ?
C5 N1 C1 As1 -178.6(3) . . . . ?
N1 C1 C2 C3 0.8(6) . . . . ?
As1 C1 C2 C3 178.5(3) . . . . ?
C1 C2 C3 C4 0.2(7) . . . . ?
C2 C3 C4 C5 -1.2(7) . . . . ?
C1 N1 C5 C4 -0.3(6) . . . . ?
C1 N1 C5 C6 178.6(4) . . . . ?
C3 C4 C5 N1 1.3(7) . . . . ?
C3 C4 C5 C6 -177.5(4) . . . . ?
C11 N2 C7 C8 -1.7(6) . . . . ?
C11 N2 C7 As1 -178.4(3) . . . . ?
N2 C7 C8 C9 0.2(6) . . . . ?
As1 C7 C8 C9 177.0(3) . . . . ?
C7 C8 C9 C10 1.2(6) . . . . ?
C8 C9 C10 C11 -1.1(6) . . . . ?
C7 N2 C11 C10 1.8(6) . . . . ?
C7 N2 C11 C12 -179.2(4) . . . . ?
C9 C10 C11 N2 -0.5(6) . . . . ?
C9 C10 C11 C12 -179.4(4) . . . . ?
C17 N3 C13 C14 -0.9(6) . . . . ?
C17 N3 C13 As1 -179.5(3) . . . . ?
N3 C13 C14 C15 2.5(7) . . . . ?
As1 C13 C14 C15 -179.0(3) . . . . ?
C13 C14 C15 C16 -2.0(7) . . . . ?
C14 C15 C16 C17 0.1(7) . . . . ?
C13 N3 C17 C16 -1.2(6) . . . . ?
C13 N3 C17 C18 178.1(4) . . . . ?
C15 C16 C17 N3 1.6(7) . . . . ?
C15 C16 C17 C18 -177.6(4) . . . . ?
C23 N4 C19 C20 0.6(6) . . . . ?
C23 N4 C19 As2 177.1(3) . . . . ?
N4 C19 C20 C21 -1.2(6) . . . . ?
As2 C19 C20 C21 -177.2(3) . . . . ?
C19 C20 C21 C22 0.3(6) . . . . ?
C20 C21 C22 C23 1.1(7) . . . . ?
C19 N4 C23 C22 0.8(6) . . . . ?
C19 N4 C23 C24 -178.8(4) . . . . ?
C21 C22 C23 N4 -1.7(6) . . . . ?
C21 C22 C23 C24 177.9(4) . . . . ?
C29 N5 C25 C26 0.2(6) . . . . ?
C29 N5 C25 As2 178.4(3) . . . . ?
N5 C25 C26 C27 0.2(6) . . . . ?
As2 C25 C26 C27 -178.1(3) . . . . ?
C25 C26 C27 C28 0.2(6) . . . . ?
C26 C27 C28 C29 -0.9(7) . . . . ?
C25 N5 C29 C28 -0.8(6) . . . . ?
C25 N5 C29 C30 178.1(4) . . . . ?
C27 C28 C29 N5 1.2(7) . . . . ?
C27 C28 C29 C30 -177.7(5) . . . . ?
C35 N6 C31 C32 -0.6(6) . . . . ?
C35 N6 C31 As2 179.0(3) . . . . ?
N6 C31 C32 C33 2.2(7) . . . . ?
As2 C31 C32 C33 -177.5(3) . . . . ?
C31 C32 C33 C34 -1.3(7) . . . . ?
C32 C33 C34 C35 -1.0(7) . . . . ?
C31 N6 C35 C34 -1.8(6) . . . . ?
C31 N6 C35 C36 178.9(4) . . . . ?
C33 C34 C35 N6 2.6(7) . . . . ?
C33 C34 C35 C36 -178.1(5) . . . . ?

####################################################################### 
# 
# 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_9A
_database_code_depnum_ccdc_archive 'CCDC 2039596'
loop_
_audit_author_name
_audit_author_address
'Andrew Bond'
;University of Cambridge
United Kingdom
;
_audit_update_record             
;
2020-10-20 deposited with the CCDC.	2020-11-26 downloaded from the CCDC.
;
#===============================================================================
_audit_creation_method           SHELXL-2018/1

#-------------------------------------------------------------------------------
# Inserted by local software: cifUpdate ver. 3.1  (Andrew D. Bond, March 2019)
#-------------------------------------------------------------------------------
_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             AP269As
_cambridge_data_id               DW_B1_0299
#-------------------------------------------------------------------------------

_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C28 H32 As Cl2 N3 Ru, C H2 Cl2'
_chemical_formula_sum            'C29 H34 As Cl4 N3 Ru'
_chemical_formula_weight         742.38

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'
Cl Cl 0.3639 0.7018 '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'
Ru Ru 0.0552 3.2960 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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'

_cell_length_a                   11.6321(3)
_cell_length_b                   11.8492(3)
_cell_length_c                   12.1214(3)
_cell_angle_alpha                88.9504(12)
_cell_angle_beta                 74.5037(11)
_cell_angle_gamma                85.8931(12)
_cell_volume                     1605.84(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    180(2)
_cell_measurement_reflns_used    9970
_cell_measurement_theta_min      3.74
_cell_measurement_theta_max      66.58

_exptl_crystal_description       needle
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.535
_exptl_crystal_F_000             748
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.070
_exptl_absorpt_coefficient_mu    8.332
_shelx_estimated_absorpt_T_min   0.250
_shelx_estimated_absorpt_T_max   0.593
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4388
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_process_details   'SADABS (Bruker, 2014)'

_diffrn_ambient_temperature      180(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Incoatec I\mS Cu microsource'
_diffrn_measurement_device_type  'Bruker D8-QUEST PHOTON-100'
_diffrn_measurement_method       'ω and φ-scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            16619
_diffrn_reflns_av_unetI/netI     0.0392
_diffrn_reflns_av_R_equivalents  0.0368
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         3.740
_diffrn_reflns_theta_max         66.571
_diffrn_reflns_theta_full        66.571
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.992
_reflns_number_total             5634
_reflns_number_gt                4926
_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       'APEX3 (Bruker, 2016)'
_computing_cell_refinement       'SAINT (Bruker, 2016)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2015)'
_computing_molecular_graphics    'Mercury (Macrae et al., 2008)'
_computing_publication_material  SHELXL

_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)+(0.0356P)²+3.3109P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5634
_refine_ls_number_parameters     359
_refine_ls_number_restraints     27
_refine_ls_R_factor_all          0.0419
_refine_ls_R_factor_gt           0.0341
_refine_ls_wR_factor_ref         0.0886
_refine_ls_wR_factor_gt          0.0838
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_restrained_S_all      1.086
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.745
_refine_diff_density_min         -1.043
_refine_diff_density_rms         0.099

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
Ru1 Ru 0.84903(2) 0.85180(2) 0.14613(2) 0.01738(9) Uani 1 1 d . . . . .
As1 As 0.78588(3) 0.75492(3) 0.33062(3) 0.01794(11) Uani 1 1 d . . . . .
Cl1 Cl 0.87091(8) 1.01915(7) 0.24864(8) 0.0265(2) Uani 1 1 d . . . . .
Cl2 Cl 1.04764(8) 0.78078(8) 0.15291(8) 0.0317(2) Uani 1 1 d . . . . .
N1 N 0.7708(3) 0.7683(3) 0.5628(3) 0.0272(7) Uani 1 1 d . . . . .
N2 N 0.5487(3) 0.8435(3) 0.3892(3) 0.0317(8) Uani 1 1 d . . . . .
N3 N 0.7737(3) 0.5357(3) 0.2594(3) 0.0259(7) Uani 1 1 d . . . . .
C1 C 0.8436(3) 0.7947(3) 0.4618(3) 0.0225(8) Uani 1 1 d . . . . .
C2 C 0.9508(4) 0.8437(3) 0.4489(4) 0.0299(9) Uani 1 1 d . . . . .
H2A H 1.001410 0.858464 0.375261 0.036 Uiso 1 1 calc R U . . .
C3 C 0.9815(4) 0.8704(3) 0.5481(4) 0.0352(10) Uani 1 1 d . . . . .
H3A H 1.054470 0.903825 0.543397 0.042 Uiso 1 1 calc R U . . .
C4 C 0.9056(4) 0.8481(3) 0.6531(4) 0.0341(10) Uani 1 1 d . . . . .
H4A H 0.924105 0.868465 0.721478 0.041 Uiso 1 1 calc R U . . .
C5 C 0.8015(4) 0.7954(4) 0.6580(3) 0.0329(10) Uani 1 1 d . . . . .
C6 C 0.7182(5) 0.7624(6) 0.7699(4) 0.0574(15) Uani 1 1 d . . . . .
H6A H 0.644166 0.738455 0.756375 0.086 Uiso 1 1 calc R U . . .
H6B H 0.699498 0.827437 0.822035 0.086 Uiso 1 1 calc R U . . .
H6C H 0.756508 0.699931 0.804169 0.086 Uiso 1 1 calc R U . . .
C7 C 0.6148(3) 0.7515(3) 0.4052(3) 0.0243(8) Uani 1 1 d . . . . .
C8 C 0.5708(4) 0.6615(4) 0.4746(4) 0.0352(10) Uani 1 1 d . . . . .
H8A H 0.621456 0.597287 0.483310 0.042 Uiso 1 1 calc R U . . .
C9 C 0.4501(5) 0.6690(4) 0.5307(5) 0.0523(13) Uani 1 1 d . . . . .
H9A H 0.415515 0.608804 0.578050 0.063 Uiso 1 1 calc R U . . .
C10 C 0.3808(4) 0.7647(4) 0.5172(5) 0.0503(13) Uani 1 1 d . . . . .
H10A H 0.298202 0.771691 0.556530 0.060 Uiso 1 1 calc R U . . .
C11 C 0.4317(4) 0.8502(4) 0.4463(4) 0.0426(11) Uani 1 1 d . . . . .
C12 C 0.3594(5) 0.9558(5) 0.4287(6) 0.0673(17) Uani 1 1 d . . . . .
H12A H 0.295545 0.972973 0.498625 0.101 Uiso 1 1 calc R U . . .
H12B H 0.324250 0.944390 0.365095 0.101 Uiso 1 1 calc R U . . .
H12C H 0.411343 1.018951 0.410860 0.101 Uiso 1 1 calc R U . . .
C13 C 0.8325(3) 0.5931(3) 0.3184(3) 0.0235(8) Uani 1 1 d . . . . .
C14 C 0.9198(4) 0.5434(3) 0.3650(4) 0.0315(9) Uani 1 1 d . . . . .
H14A H 0.961280 0.587106 0.404823 0.038 Uiso 1 1 calc R U . . .
C15 C 0.9448(4) 0.4272(4) 0.3517(4) 0.0403(11) Uani 1 1 d . . . . .
H15A H 1.003836 0.389800 0.383131 0.048 Uiso 1 1 calc R U . . .
C16 C 0.8842(4) 0.3672(3) 0.2934(4) 0.0373(11) Uani 1 1 d . . . . .
H16A H 0.899582 0.287523 0.285198 0.045 Uiso 1 1 calc R U . . .
C17 C 0.7996(4) 0.4235(3) 0.2460(3) 0.0324(9) Uani 1 1 d . . . . .
C18 C 0.7357(5) 0.3631(4) 0.1758(5) 0.0514(13) Uani 1 1 d . . . . .
H18A H 0.660112 0.405891 0.176828 0.077 Uiso 1 1 calc R U . . .
H18B H 0.719201 0.287506 0.207758 0.077 Uiso 1 1 calc R U . . .
H18C H 0.785641 0.356130 0.096831 0.077 Uiso 1 1 calc R U . . .
C19 C 0.7363(4) 0.9573(3) 0.0570(3) 0.0245(8) Uani 1 1 d . . . . .
C20 C 0.8535(4) 0.9406(3) -0.0179(3) 0.0252(8) Uani 1 1 d . . . . .
H20A H 0.894632 1.003899 -0.052940 0.030 Uiso 1 1 calc R U . . .
C21 C 0.9088(4) 0.8305(3) -0.0402(3) 0.0267(8) Uani 1 1 d . . . . .
H21A H 0.987780 0.820893 -0.088871 0.032 Uiso 1 1 calc R U . . .
C22 C 0.8485(4) 0.7331(3) 0.0087(3) 0.0263(8) Uani 1 1 d . . . . .
C23 C 0.7320(3) 0.7512(3) 0.0823(3) 0.0226(8) Uani 1 1 d . . . . .
H23A H 0.690201 0.687996 0.116691 0.027 Uiso 1 1 calc R U . . .
C24 C 0.6759(3) 0.8621(3) 0.1061(3) 0.0245(8) Uani 1 1 d . . . . .
H24A H 0.597189 0.871997 0.155282 0.029 Uiso 1 1 calc R U . . .
C25 C 0.9084(4) 0.6166(4) -0.0132(4) 0.0384(10) Uani 1 1 d . . . . .
H25A H 0.866328 0.564744 0.045225 0.058 Uiso 1 1 calc R U . . .
H25B H 0.991646 0.617712 -0.009979 0.058 Uiso 1 1 calc R U . . .
H25C H 0.906552 0.591074 -0.089060 0.058 Uiso 1 1 calc R U . . .
C26 C 0.6821(4) 1.0772(3) 0.0809(4) 0.0379(11) Uani 1 1 d . . . . .
H26A H 0.747290 1.125176 0.087265 0.046 Uiso 1 1 calc R U . . .
C27 C 0.6394(5) 1.1193(4) -0.0233(6) 0.0611(16) Uani 1 1 d . . . . .
H27A H 0.608496 1.198515 -0.011493 0.092 Uiso 1 1 calc R U . . .
H27B H 0.576016 1.073120 -0.032516 0.092 Uiso 1 1 calc R U . . .
H27C H 0.706696 1.113061 -0.092226 0.092 Uiso 1 1 calc R U . . .
C28 C 0.5844(4) 1.0897(4) 0.1911(5) 0.0507(13) Uani 1 1 d . . . . .
H28A H 0.612528 1.053779 0.253469 0.076 Uiso 1 1 calc R U . . .
H28B H 0.513957 1.053342 0.183270 0.076 Uiso 1 1 calc R U . . .
H28C H 0.563249 1.170253 0.208222 0.076 Uiso 1 1 calc R U . . .
C29 C 0.7053(9) 0.3646(8) 0.7513(8) 0.143(4) Uani 0.682(9) 1 d D U P A 1
H29A H 0.773210 0.332603 0.779338 0.171 Uiso 0.682(9) 1 calc R U P A 1
H29B H 0.670270 0.301622 0.721805 0.171 Uiso 0.682(9) 1 calc R U P A 1
Cl3 Cl 0.7542(3) 0.4586(3) 0.6447(3) 0.1443(11) Uani 0.682(9) 1 d D U P A 1
Cl4 Cl 0.5950(8) 0.4342(7) 0.8660(7) 0.268(6) Uani 0.682(9) 1 d D U P A 1
C29' C 0.7053(9) 0.3646(8) 0.7513(8) 0.143(4) Uani 0.318(9) 1 d . . P A 2
H29C H 0.755330 0.292821 0.731961 0.171 Uiso 0.318(9) 1 calc R U P A 2
H29D H 0.718767 0.393927 0.822382 0.171 Uiso 0.318(9) 1 calc R U P A 2
Cl3' Cl 0.7542(3) 0.4586(3) 0.6447(3) 0.1443(11) Uani 0.318(9) 1 d . . P A 2
Cl4' Cl 0.5734(7) 0.3376(10) 0.7765(7) 0.120(4) Uani 0.318(9) 1 d . U P A 2


_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
Ru1 C23 2.169(4) . ?
Ru1 C24 2.189(4) . ?
Ru1 C21 2.192(4) . ?
Ru1 C22 2.201(4) . ?
Ru1 C19 2.219(4) . ?
Ru1 C20 2.222(3) . ?
Ru1 Cl1 2.4232(9) . ?
Ru1 Cl2 2.4233(9) . ?
Ru1 As1 2.4509(4) . ?
As1 C13 1.953(4) . ?
As1 C7 1.956(4) . ?
As1 C1 1.961(4) . ?
N1 C1 1.335(5) . ?
N1 C5 1.347(5) . ?
N2 C7 1.330(5) . ?
N2 C11 1.350(6) . ?
N3 C13 1.337(5) . ?
N3 C17 1.345(5) . ?
C1 C2 1.383(6) . ?
C2 C3 1.390(6) . ?
C2 H2A 0.9500 . ?
C3 C4 1.374(6) . ?
C3 H3A 0.9500 . ?
C4 C5 1.388(6) . ?
C4 H4A 0.9500 . ?
C5 C6 1.505(7) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 C8 1.387(6) . ?
C8 C9 1.384(7) . ?
C8 H8A 0.9500 . ?
C9 C10 1.377(7) . ?
C9 H9A 0.9500 . ?
C10 C11 1.378(7) . ?
C10 H10A 0.9500 . ?
C11 C12 1.501(7) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.380(6) . ?
C14 C15 1.390(6) . ?
C14 H14A 0.9500 . ?
C15 C16 1.364(7) . ?
C15 H15A 0.9500 . ?
C16 C17 1.392(6) . ?
C16 H16A 0.9500 . ?
C17 C18 1.493(6) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C24 1.410(5) . ?
C19 C20 1.424(6) . ?
C19 C26 1.512(5) . ?
C20 C21 1.410(6) . ?
C20 H20A 0.9500 . ?
C21 C22 1.430(5) . ?
C21 H21A 0.9500 . ?
C22 C23 1.414(6) . ?
C22 C25 1.496(6) . ?
C23 C24 1.423(5) . ?
C23 H23A 0.9500 . ?
C24 H24A 0.9500 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 C28 1.506(7) . ?
C26 C27 1.538(7) . ?
C26 H26A 1.0000 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 Cl3 1.697(7) . ?
C29 Cl4 1.788(8) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29' Cl4' 1.537(12) . ?
C29' Cl3' 1.697(7) . ?
C29' H29C 0.9900 . ?
C29' H29D 0.9900 . ?

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
C23 Ru1 C24 38.13(14) . . ?
C23 Ru1 C21 67.80(14) . . ?
C24 Ru1 C21 80.03(15) . . ?
C23 Ru1 C22 37.76(15) . . ?
C24 Ru1 C22 68.61(15) . . ?
C21 Ru1 C22 37.99(14) . . ?
C23 Ru1 C19 68.17(13) . . ?
C24 Ru1 C19 37.30(14) . . ?
C21 Ru1 C19 67.73(15) . . ?
C22 Ru1 C19 81.12(14) . . ?
C23 Ru1 C20 79.90(13) . . ?
C24 Ru1 C20 67.19(14) . . ?
C21 Ru1 C20 37.24(14) . . ?
C22 Ru1 C20 68.11(14) . . ?
C19 Ru1 C20 37.41(15) . . ?
C23 Ru1 Cl1 147.79(11) . . ?
C24 Ru1 Cl1 110.69(10) . . ?
C21 Ru1 Cl1 124.98(10) . . ?
C22 Ru1 Cl1 162.76(10) . . ?
C19 Ru1 Cl1 88.71(10) . . ?
C20 Ru1 Cl1 95.43(10) . . ?
C23 Ru1 Cl2 122.44(10) . . ?
C24 Ru1 Cl2 160.16(10) . . ?
C21 Ru1 Cl2 87.80(11) . . ?
C22 Ru1 Cl2 92.19(11) . . ?
C19 Ru1 Cl2 148.03(11) . . ?
C20 Ru1 Cl2 111.24(11) . . ?
Cl1 Ru1 Cl2 89.12(3) . . ?
C23 Ru1 As1 88.70(9) . . ?
C24 Ru1 As1 97.28(10) . . ?
C21 Ru1 As1 145.37(10) . . ?
C22 Ru1 As1 108.71(10) . . ?
C19 Ru1 As1 127.95(11) . . ?
C20 Ru1 As1 164.39(10) . . ?
Cl1 Ru1 As1 88.52(2) . . ?
Cl2 Ru1 As1 83.86(3) . . ?
C13 As1 C7 100.36(16) . . ?
C13 As1 C1 100.56(15) . . ?
C7 As1 C1 99.95(15) . . ?
C13 As1 Ru1 112.17(11) . . ?
C7 As1 Ru1 118.78(11) . . ?
C1 As1 Ru1 121.59(11) . . ?
C1 N1 C5 117.8(4) . . ?
C7 N2 C11 117.6(4) . . ?
C13 N3 C17 118.4(4) . . ?
N1 C1 C2 124.1(3) . . ?
N1 C1 As1 113.6(3) . . ?
C2 C1 As1 122.3(3) . . ?
C1 C2 C3 117.3(4) . . ?
C1 C2 H2A 121.4 . . ?
C3 C2 H2A 121.4 . . ?
C4 C3 C2 119.6(4) . . ?
C4 C3 H3A 120.2 . . ?
C2 C3 H3A 120.2 . . ?
C3 C4 C5 119.2(4) . . ?
C3 C4 H4A 120.4 . . ?
C5 C4 H4A 120.4 . . ?
N1 C5 C4 121.9(4) . . ?
N1 C5 C6 116.1(4) . . ?
C4 C5 C6 122.0(4) . . ?
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 124.3(4) . . ?
N2 C7 As1 114.9(3) . . ?
C8 C7 As1 120.7(3) . . ?
C9 C8 C7 117.3(4) . . ?
C9 C8 H8A 121.4 . . ?
C7 C8 H8A 121.4 . . ?
C10 C9 C8 119.3(4) . . ?
C10 C9 H9A 120.4 . . ?
C8 C9 H9A 120.4 . . ?
C9 C10 C11 119.7(5) . . ?
C9 C10 H10A 120.1 . . ?
C11 C10 H10A 120.1 . . ?
N2 C11 C10 121.9(4) . . ?
N2 C11 C12 116.6(4) . . ?
C10 C11 C12 121.5(4) . . ?
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 123.4(3) . . ?
N3 C13 As1 113.8(3) . . ?
C14 C13 As1 122.7(3) . . ?
C13 C14 C15 117.6(4) . . ?
C13 C14 H14A 121.2 . . ?
C15 C14 H14A 121.2 . . ?
C16 C15 C14 119.7(4) . . ?
C16 C15 H15A 120.2 . . ?
C14 C15 H15A 120.2 . . ?
C15 C16 C17 119.5(4) . . ?
C15 C16 H16A 120.3 . . ?
C17 C16 H16A 120.3 . . ?
N3 C17 C16 121.4(4) . . ?
N3 C17 C18 116.9(4) . . ?
C16 C17 C18 121.7(4) . . ?
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 . . ?
C24 C19 C20 118.9(3) . . ?
C24 C19 C26 122.7(4) . . ?
C20 C19 C26 118.4(3) . . ?
C24 C19 Ru1 70.2(2) . . ?
C20 C19 Ru1 71.4(2) . . ?
C26 C19 Ru1 130.1(3) . . ?
C21 C20 C19 120.3(3) . . ?
C21 C20 Ru1 70.2(2) . . ?
C19 C20 Ru1 71.1(2) . . ?
C21 C20 H20A 119.9 . . ?
C19 C20 H20A 119.9 . . ?
Ru1 C20 H20A 131.6 . . ?
C20 C21 C22 121.4(4) . . ?
C20 C21 Ru1 72.5(2) . . ?
C22 C21 Ru1 71.3(2) . . ?
C20 C21 H21A 119.3 . . ?
C22 C21 H21A 119.3 . . ?
Ru1 C21 H21A 129.3 . . ?
C23 C22 C21 117.5(3) . . ?
C23 C22 C25 121.1(4) . . ?
C21 C22 C25 121.3(4) . . ?
C23 C22 Ru1 69.9(2) . . ?
C21 C22 Ru1 70.7(2) . . ?
C25 C22 Ru1 128.5(3) . . ?
C22 C23 C24 121.4(3) . . ?
C22 C23 Ru1 72.4(2) . . ?
C24 C23 Ru1 71.7(2) . . ?
C22 C23 H23A 119.3 . . ?
C24 C23 H23A 119.3 . . ?
Ru1 C23 H23A 129.0 . . ?
C19 C24 C23 120.4(4) . . ?
C19 C24 Ru1 72.5(2) . . ?
C23 C24 Ru1 70.1(2) . . ?
C19 C24 H24A 119.8 . . ?
C23 C24 H24A 119.8 . . ?
Ru1 C24 H24A 130.2 . . ?
C22 C25 H25A 109.5 . . ?
C22 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C22 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C28 C26 C19 113.7(4) . . ?
C28 C26 C27 112.3(4) . . ?
C19 C26 C27 108.2(4) . . ?
C28 C26 H26A 107.4 . . ?
C19 C26 H26A 107.4 . . ?
C27 C26 H26A 107.4 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
Cl3 C29 Cl4 109.5(5) . . ?
Cl3 C29 H29A 109.8 . . ?
Cl4 C29 H29A 109.8 . . ?
Cl3 C29 H29B 109.8 . . ?
Cl4 C29 H29B 109.8 . . ?
H29A C29 H29B 108.2 . . ?
Cl4' C29' Cl3' 116.7(7) . . ?
Cl4' C29' H29C 108.1 . . ?
Cl3' C29' H29C 108.1 . . ?
Cl4' C29' H29D 108.1 . . ?
Cl3' C29' H29D 108.1 . . ?
H29C C29' H29D 107.3 . . ?

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
C5 N1 C1 C2 2.8(6) . . . . ?
C5 N1 C1 As1 -178.2(3) . . . . ?
N1 C1 C2 C3 -2.4(6) . . . . ?
As1 C1 C2 C3 178.7(3) . . . . ?
C1 C2 C3 C4 -0.3(6) . . . . ?
C2 C3 C4 C5 2.3(6) . . . . ?
C1 N1 C5 C4 -0.6(6) . . . . ?
C1 N1 C5 C6 -179.0(4) . . . . ?
C3 C4 C5 N1 -2.0(6) . . . . ?
C3 C4 C5 C6 176.4(4) . . . . ?
C11 N2 C7 C8 1.4(6) . . . . ?
C11 N2 C7 As1 -174.6(3) . . . . ?
N2 C7 C8 C9 -0.2(7) . . . . ?
As1 C7 C8 C9 175.6(4) . . . . ?
C7 C8 C9 C10 -1.2(8) . . . . ?
C8 C9 C10 C11 1.4(8) . . . . ?
C7 N2 C11 C10 -1.2(7) . . . . ?
C7 N2 C11 C12 178.8(5) . . . . ?
C9 C10 C11 N2 -0.2(8) . . . . ?
C9 C10 C11 C12 179.8(6) . . . . ?
C17 N3 C13 C14 0.9(6) . . . . ?
C17 N3 C13 As1 179.9(3) . . . . ?
N3 C13 C14 C15 -1.6(6) . . . . ?
As1 C13 C14 C15 179.5(3) . . . . ?
C13 C14 C15 C16 0.5(6) . . . . ?
C14 C15 C16 C17 1.2(7) . . . . ?
C13 N3 C17 C16 1.0(6) . . . . ?
C13 N3 C17 C18 -177.7(4) . . . . ?
C15 C16 C17 N3 -2.0(6) . . . . ?
C15 C16 C17 C18 176.5(4) . . . . ?
C24 C19 C20 C21 -1.4(5) . . . . ?
C26 C19 C20 C21 178.3(3) . . . . ?
Ru1 C19 C20 C21 52.2(3) . . . . ?
C24 C19 C20 Ru1 -53.6(3) . . . . ?
C26 C19 C20 Ru1 126.2(3) . . . . ?
C19 C20 C21 C22 1.6(5) . . . . ?
Ru1 C20 C21 C22 54.2(3) . . . . ?
C19 C20 C21 Ru1 -52.6(3) . . . . ?
C20 C21 C22 C23 -1.2(5) . . . . ?
Ru1 C21 C22 C23 53.5(3) . . . . ?
C20 C21 C22 C25 -178.7(4) . . . . ?
Ru1 C21 C22 C25 -124.0(4) . . . . ?
C20 C21 C22 Ru1 -54.7(3) . . . . ?
C21 C22 C23 C24 0.7(5) . . . . ?
C25 C22 C23 C24 178.2(4) . . . . ?
Ru1 C22 C23 C24 54.6(3) . . . . ?
C21 C22 C23 Ru1 -53.9(3) . . . . ?
C25 C22 C23 Ru1 123.6(4) . . . . ?
C20 C19 C24 C23 0.9(5) . . . . ?
C26 C19 C24 C23 -178.8(3) . . . . ?
Ru1 C19 C24 C23 -53.2(3) . . . . ?
C20 C19 C24 Ru1 54.2(3) . . . . ?
C26 C19 C24 Ru1 -125.6(4) . . . . ?
C22 C23 C24 C19 -0.6(5) . . . . ?
Ru1 C23 C24 C19 54.3(3) . . . . ?
C22 C23 C24 Ru1 -54.9(3) . . . . ?
C24 C19 C26 C28 22.4(6) . . . . ?
C20 C19 C26 C28 -157.4(4) . . . . ?
Ru1 C19 C26 C28 -68.4(5) . . . . ?
C24 C19 C26 C27 -103.2(5) . . . . ?
C20 C19 C26 C27 77.1(5) . . . . ?
Ru1 C19 C26 C27 166.0(3) . . . . ?

####################################################################### 
# 
# 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_8
_database_code_depnum_ccdc_archive 'CCDC 2039594'
loop_
_audit_author_name
_audit_author_address
'Andrew Bond'
;University of Cambridge
United Kingdom
;
_audit_update_record             
;
2020-10-20 deposited with the CCDC.	2020-11-26 downloaded from the CCDC.
;
#===============================================================================
_audit_creation_method           SHELXL-2018/1

#-------------------------------------------------------------------------------
# Inserted by local software: cifUpdate ver. 3.1  (Andrew D. Bond, March 2019)
#-------------------------------------------------------------------------------
_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)NiBr2
_cambridge_data_id               DW_B1_0294
#-------------------------------------------------------------------------------

_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C18 H18 As Br2 N3 Ni O, 2(C H2 Cl2)'
_chemical_formula_sum            'C20 H22 As Br2 Cl4 N3 Ni O'
_chemical_formula_weight         755.65

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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni -3.0029 0.5091 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   12.5295(4)
_cell_length_b                   14.4095(5)
_cell_length_c                   15.1592(5)
_cell_angle_alpha                90
_cell_angle_beta                 96.375(2)
_cell_angle_gamma                90
_cell_volume                     2719.98(16)
_cell_formula_units_Z            4
_cell_measurement_temperature    180(2)
_cell_measurement_reflns_used    8550
_cell_measurement_theta_min      3.55
_cell_measurement_theta_max      66.43

_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.845
_exptl_crystal_F_000             1480
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    9.595
_shelx_estimated_absorpt_T_min   0.447
_shelx_estimated_absorpt_T_max   0.514
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5510
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_process_details   'SADABS (Bruker, 2014)'

_diffrn_ambient_temperature      180(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Incoatec I\mS Cu microsource'
_diffrn_measurement_device_type  'Bruker D8-QUEST PHOTON-100'
_diffrn_measurement_method       'ω and φ-scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            18927
_diffrn_reflns_av_unetI/netI     0.0469
_diffrn_reflns_av_R_equivalents  0.0555
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         3.549
_diffrn_reflns_theta_max         66.566
_diffrn_reflns_theta_full        66.566
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             4761
_reflns_number_gt                3797
_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       'APEX3 (Bruker, 2016)'
_computing_cell_refinement       'SAINT (Bruker, 2016)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2015)'
_computing_molecular_graphics    'Mercury (Macrae et al., 2008)'
_computing_publication_material  SHELXL

_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)+(0.0722P)²+18.1437P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4761
_refine_ls_number_parameters     292
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0707
_refine_ls_R_factor_gt           0.0536
_refine_ls_wR_factor_ref         0.1530
_refine_ls_wR_factor_gt          0.1419
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_restrained_S_all      1.039
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.151
_refine_diff_density_min         -1.215
_refine_diff_density_rms         0.148

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
As1 As 0.51693(5) 0.70104(4) 0.55961(4) 0.01885(19) Uani 1 1 d . . . . .
Ni1 Ni 0.71627(9) 0.58734(7) 0.61194(7) 0.0235(3) Uani 1 1 d . . . . .
Br1 Br 0.87502(7) 0.63233(7) 0.55558(6) 0.0451(2) Uani 1 1 d . . . . .
Br2 Br 0.65670(7) 0.44785(5) 0.67289(5) 0.0345(2) Uani 1 1 d . . . . .
O1 O 0.5953(4) 0.6189(3) 0.5234(3) 0.0232(9) Uani 1 1 d . . . . .
N1 N 0.6803(4) 0.6890(4) 0.6957(3) 0.0226(11) Uani 1 1 d . . . . .
N2 N 0.5746(4) 0.8654(4) 0.4848(4) 0.0233(11) Uani 1 1 d . . . . .
N3 N 0.3186(4) 0.7287(4) 0.6071(4) 0.0243(12) Uani 1 1 d . . . . .
C1 C 0.5917(5) 0.7403(4) 0.6723(4) 0.0221(13) Uani 1 1 d . . . . .
C2 C 0.5529(6) 0.8069(5) 0.7255(5) 0.0310(16) Uani 1 1 d . . . . .
H2A H 0.489650 0.841108 0.706412 0.037 Uiso 1 1 calc R U . . .
C3 C 0.6097(7) 0.8221(5) 0.8078(5) 0.0370(18) Uani 1 1 d . . . . .
H3A H 0.585545 0.866955 0.846956 0.044 Uiso 1 1 calc R U . . .
C4 C 0.7004(6) 0.7721(5) 0.8321(5) 0.0349(17) Uani 1 1 d . . . . .
H4A H 0.740358 0.783348 0.888114 0.042 Uiso 1 1 calc R U . . .
C5 C 0.7356(6) 0.7046(5) 0.7758(4) 0.0302(16) Uani 1 1 d . . . . .
C6 C 0.8353(7) 0.6484(6) 0.7997(5) 0.045(2) Uani 1 1 d . . . . .
H6A H 0.817751 0.582216 0.794629 0.067 Uiso 1 1 calc R U . . .
H6B H 0.864751 0.662474 0.860863 0.067 Uiso 1 1 calc R U . . .
H6C H 0.888526 0.663815 0.759306 0.067 Uiso 1 1 calc R U . . .
C7 C 0.4972(5) 0.8009(4) 0.4752(4) 0.0217(13) Uani 1 1 d . . . . .
C8 C 0.4136(6) 0.7978(5) 0.4082(5) 0.0302(15) Uani 1 1 d . . . . .
H8A H 0.359587 0.751333 0.406647 0.036 Uiso 1 1 calc R U . . .
C9 C 0.4117(7) 0.8654(5) 0.3433(5) 0.0366(17) Uani 1 1 d . . . . .
H9A H 0.356661 0.865993 0.294839 0.044 Uiso 1 1 calc R U . . .
C10 C 0.4909(7) 0.9318(5) 0.3502(5) 0.0359(17) Uani 1 1 d . . . . .
H10A H 0.491185 0.978303 0.305778 0.043 Uiso 1 1 calc R U . . .
C11 C 0.5705(6) 0.9316(4) 0.4216(5) 0.0289(15) Uani 1 1 d . . . . .
C12 C 0.6565(7) 1.0054(5) 0.4325(6) 0.0407(18) Uani 1 1 d . . . . .
H12A H 0.725955 0.976620 0.452078 0.061 Uiso 1 1 calc R U . . .
H12B H 0.638991 1.050742 0.476929 0.061 Uiso 1 1 calc R U . . .
H12C H 0.660341 1.036866 0.375626 0.061 Uiso 1 1 calc R U . . .
C13 C 0.3791(5) 0.6585(4) 0.5845(4) 0.0218(13) Uani 1 1 d . . . . .
C14 C 0.3509(6) 0.5655(4) 0.5839(4) 0.0268(15) Uani 1 1 d . . . . .
H14A H 0.397893 0.518611 0.567031 0.032 Uiso 1 1 calc R U . . .
C15 C 0.2512(6) 0.5441(5) 0.6092(5) 0.0336(17) Uani 1 1 d . . . . .
H15A H 0.227807 0.481487 0.610677 0.040 Uiso 1 1 calc R U . . .
C16 C 0.1858(6) 0.6161(5) 0.6323(5) 0.0318(16) Uani 1 1 d . . . . .
H16A H 0.117027 0.602571 0.649949 0.038 Uiso 1 1 calc R U . . .
C17 C 0.2203(6) 0.7078(5) 0.6297(4) 0.0306(15) Uani 1 1 d . . . . .
C18 C 0.1523(7) 0.7873(6) 0.6525(7) 0.050(2) Uani 1 1 d . . . . .
H18A H 0.151489 0.834917 0.606326 0.075 Uiso 1 1 calc R U . . .
H18B H 0.181902 0.813623 0.709670 0.075 Uiso 1 1 calc R U . . .
H18C H 0.078955 0.765509 0.656608 0.075 Uiso 1 1 calc R U . . .
C19 C 0.0829(8) 0.6477(10) 0.4020(7) 0.076(4) Uani 1 1 d . . . . .
H19A H 0.149041 0.611132 0.397635 0.091 Uiso 1 1 calc R U . . .
H19B H 0.058436 0.634813 0.460679 0.091 Uiso 1 1 calc R U . . .
C20 C 0.8326(9) 0.8770(9) 0.6051(7) 0.074(3) Uani 1 1 d . . . . .
H20A H 0.866156 0.826509 0.642839 0.088 Uiso 1 1 calc R U . . .
H20B H 0.771765 0.850408 0.565935 0.088 Uiso 1 1 calc R U . . .
Cl1 Cl 0.1130(3) 0.7656(3) 0.3952(2) 0.0978(12) Uani 1 1 d . . . . .
Cl2 Cl -0.0151(2) 0.6119(2) 0.31975(18) 0.0784(8) Uani 1 1 d . . . . .
Cl3 Cl 0.9255(3) 0.9229(4) 0.5415(2) 0.1104(14) Uani 1 1 d . . . . .
Cl4 Cl 0.7846(3) 0.9644(3) 0.6732(2) 0.0930(10) 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
As1 O1 1.669(4) . ?
As1 C13 1.908(7) . ?
As1 C7 1.923(6) . ?
As1 C1 1.940(6) . ?
Ni1 O1 1.963(4) . ?
Ni1 N1 2.021(6) . ?
Ni1 Br1 2.3418(13) . ?
Ni1 Br2 2.3673(13) . ?
N1 C1 1.348(9) . ?
N1 C5 1.349(9) . ?
N2 C7 1.339(8) . ?
N2 C11 1.349(9) . ?
N3 C13 1.333(8) . ?
N3 C17 1.348(9) . ?
C1 C2 1.377(10) . ?
C2 C3 1.383(11) . ?
C2 H2A 0.9500 . ?
C3 C4 1.362(12) . ?
C3 H3A 0.9500 . ?
C4 C5 1.397(11) . ?
C4 H4A 0.9500 . ?
C5 C6 1.499(11) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 C8 1.377(10) . ?
C8 C9 1.384(10) . ?
C8 H8A 0.9500 . ?
C9 C10 1.374(11) . ?
C9 H9A 0.9500 . ?
C10 C11 1.388(11) . ?
C10 H10A 0.9500 . ?
C11 C12 1.510(10) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.386(9) . ?
C14 C15 1.381(10) . ?
C14 H14A 0.9500 . ?
C15 C16 1.391(11) . ?
C15 H15A 0.9500 . ?
C16 C17 1.393(10) . ?
C16 H16A 0.9500 . ?
C17 C18 1.490(11) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 Cl2 1.729(11) . ?
C19 Cl1 1.746(15) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 Cl3 1.725(12) . ?
C20 Cl4 1.776(13) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?

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 114.5(2) . . ?
O1 As1 C7 110.4(2) . . ?
C13 As1 C7 108.6(3) . . ?
O1 As1 C1 104.6(2) . . ?
C13 As1 C1 106.2(3) . . ?
C7 As1 C1 112.4(3) . . ?
O1 Ni1 N1 93.0(2) . . ?
O1 Ni1 Br1 107.99(14) . . ?
N1 Ni1 Br1 106.61(16) . . ?
O1 Ni1 Br2 102.17(14) . . ?
N1 Ni1 Br2 105.57(15) . . ?
Br1 Ni1 Br2 134.01(6) . . ?
As1 O1 Ni1 112.2(2) . . ?
C1 N1 C5 118.0(6) . . ?
C1 N1 Ni1 117.8(4) . . ?
C5 N1 Ni1 124.0(5) . . ?
C7 N2 C11 116.4(6) . . ?
C13 N3 C17 117.3(6) . . ?
N1 C1 C2 124.3(6) . . ?
N1 C1 As1 112.0(4) . . ?
C2 C1 As1 123.5(5) . . ?
C1 C2 C3 117.3(7) . . ?
C1 C2 H2A 121.4 . . ?
C3 C2 H2A 121.4 . . ?
C4 C3 C2 119.5(7) . . ?
C4 C3 H3A 120.3 . . ?
C2 C3 H3A 120.3 . . ?
C3 C4 C5 120.8(7) . . ?
C3 C4 H4A 119.6 . . ?
C5 C4 H4A 119.6 . . ?
N1 C5 C4 120.1(7) . . ?
N1 C5 C6 117.3(7) . . ?
C4 C5 C6 122.6(6) . . ?
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 125.8(6) . . ?
N2 C7 As1 114.1(5) . . ?
C8 C7 As1 119.8(5) . . ?
C7 C8 C9 117.0(7) . . ?
C7 C8 H8A 121.5 . . ?
C9 C8 H8A 121.5 . . ?
C10 C9 C8 118.8(7) . . ?
C10 C9 H9A 120.6 . . ?
C8 C9 H9A 120.6 . . ?
C9 C10 C11 120.6(7) . . ?
C9 C10 H10A 119.7 . . ?
C11 C10 H10A 119.7 . . ?
N2 C11 C10 121.5(6) . . ?
N2 C11 C12 116.8(6) . . ?
C10 C11 C12 121.7(6) . . ?
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 125.7(6) . . ?
N3 C13 As1 111.1(5) . . ?
C14 C13 As1 123.1(5) . . ?
C15 C14 C13 116.9(7) . . ?
C15 C14 H14A 121.5 . . ?
C13 C14 H14A 121.5 . . ?
C14 C15 C16 118.7(6) . . ?
C14 C15 H15A 120.6 . . ?
C16 C15 H15A 120.6 . . ?
C15 C16 C17 120.4(7) . . ?
C15 C16 H16A 119.8 . . ?
C17 C16 H16A 119.8 . . ?
N3 C17 C16 120.9(6) . . ?
N3 C17 C18 116.7(7) . . ?
C16 C17 C18 122.4(7) . . ?
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 . . ?
Cl2 C19 Cl1 112.8(7) . . ?
Cl2 C19 H19A 109.0 . . ?
Cl1 C19 H19A 109.0 . . ?
Cl2 C19 H19B 109.0 . . ?
Cl1 C19 H19B 109.0 . . ?
H19A C19 H19B 107.8 . . ?
Cl3 C20 Cl4 110.3(7) . . ?
Cl3 C20 H20A 109.6 . . ?
Cl4 C20 H20A 109.6 . . ?
Cl3 C20 H20B 109.6 . . ?
Cl4 C20 H20B 109.6 . . ?
H20A C20 H20B 108.1 . . ?

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 Ni1 -109.5(3) . . . . ?
C7 As1 O1 Ni1 127.6(3) . . . . ?
C1 As1 O1 Ni1 6.4(3) . . . . ?
C5 N1 C1 C2 -1.0(9) . . . . ?
Ni1 N1 C1 C2 174.9(5) . . . . ?
C5 N1 C1 As1 -175.3(5) . . . . ?
Ni1 N1 C1 As1 0.6(6) . . . . ?
N1 C1 C2 C3 0.6(10) . . . . ?
As1 C1 C2 C3 174.2(5) . . . . ?
C1 C2 C3 C4 0.6(10) . . . . ?
C2 C3 C4 C5 -1.3(11) . . . . ?
C1 N1 C5 C4 0.2(9) . . . . ?
Ni1 N1 C5 C4 -175.3(5) . . . . ?
C1 N1 C5 C6 -178.6(6) . . . . ?
Ni1 N1 C5 C6 5.8(9) . . . . ?
C3 C4 C5 N1 0.9(10) . . . . ?
C3 C4 C5 C6 179.7(7) . . . . ?
C11 N2 C7 C8 -1.7(9) . . . . ?
C11 N2 C7 As1 173.2(5) . . . . ?
N2 C7 C8 C9 2.6(10) . . . . ?
As1 C7 C8 C9 -172.0(5) . . . . ?
C7 C8 C9 C10 -1.3(11) . . . . ?
C8 C9 C10 C11 -0.8(12) . . . . ?
C7 N2 C11 C10 -0.6(9) . . . . ?
C7 N2 C11 C12 179.2(6) . . . . ?
C9 C10 C11 N2 1.8(11) . . . . ?
C9 C10 C11 C12 -178.0(7) . . . . ?
C17 N3 C13 C14 -1.5(10) . . . . ?
C17 N3 C13 As1 -177.6(5) . . . . ?
N3 C13 C14 C15 0.0(10) . . . . ?
As1 C13 C14 C15 175.6(5) . . . . ?
C13 C14 C15 C16 0.7(10) . . . . ?
C14 C15 C16 C17 0.2(10) . . . . ?
C13 N3 C17 C16 2.3(9) . . . . ?
C13 N3 C17 C18 -178.4(6) . . . . ?
C15 C16 C17 N3 -1.7(10) . . . . ?
C15 C16 C17 C18 179.0(7) . . . . ?

####################################################################### 
# 
# 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_10B
_database_code_depnum_ccdc_archive 'CCDC 2039602'
loop_
_audit_author_name
_audit_author_address
'Andrew Bond'
;University of Cambridge
United Kingdom
;
_audit_update_record             
;
2020-10-20 deposited with the CCDC.	2020-11-26 downloaded from the CCDC.
;
#===============================================================================
_audit_creation_method           SHELXL-2018/1

#-------------------------------------------------------------------------------
# Inserted by local software: cifUpdate ver. 3.1  (Andrew D. Bond, March 2019)
#-------------------------------------------------------------------------------
_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             'AP223 (SbPtCl2)'
_cambridge_data_id               DW_B1_0287
#-------------------------------------------------------------------------------

_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C36 H36 Cl2 N6 Pt Sb2, C H2 Cl2'
_chemical_formula_sum            'C37 H38 Cl4 N6 Pt Sb2'
_chemical_formula_weight         1147.12

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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.0562 5.8946 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -4.5932 6.9264 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   21.5597(4)
_cell_length_b                   9.4131(2)
_cell_length_c                   21.6240(5)
_cell_angle_alpha                90
_cell_angle_beta                 111.9561(12)
_cell_angle_gamma                90
_cell_volume                     4070.16(15)
_cell_formula_units_Z            4
_cell_measurement_temperature    180(2)
_cell_measurement_reflns_used    8474
_cell_measurement_theta_min      4.13
_cell_measurement_theta_max      66.67

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.872
_exptl_crystal_F_000             2200
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    19.434
_shelx_estimated_absorpt_T_min   0.204
_shelx_estimated_absorpt_T_max   0.593
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4074
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_process_details   'SADABS (Bruker, 2014)'

_diffrn_ambient_temperature      180(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Incoatec I\mS Cu microsource'
_diffrn_measurement_device_type  'Bruker D8-QUEST PHOTON-100'
_diffrn_measurement_method       'ω and φ-scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            29363
_diffrn_reflns_av_unetI/netI     0.0722
_diffrn_reflns_av_R_equivalents  0.0893
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         4.127
_diffrn_reflns_theta_max         66.698
_diffrn_reflns_theta_full        66.698
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             7168
_reflns_number_gt                5349
_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       'APEX3 (Bruker, 2016)'
_computing_cell_refinement       'SAINT (Bruker, 2016)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2015)'
_computing_molecular_graphics    'Mercury (Macrae et al., 2008)'
_computing_publication_material  SHELXL

_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)+(0.0372P)²+3.9067P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7168
_refine_ls_number_parameters     457
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0720
_refine_ls_R_factor_gt           0.0439
_refine_ls_wR_factor_ref         0.0947
_refine_ls_wR_factor_gt          0.0853
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_restrained_S_all      1.023
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.951
_refine_diff_density_min         -1.245
_refine_diff_density_rms         0.176

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
Pt1 Pt 0.74801(2) 0.30408(4) 0.41357(2) 0.01702(10) Uani 1 1 d . . . . .
Sb1 Sb 0.83367(2) 0.34103(6) 0.52780(3) 0.02080(13) Uani 1 1 d . . . . .
Sb2 Sb 0.65650(2) 0.44304(5) 0.42967(2) 0.01799(13) Uani 1 1 d . . . . .
Cl1 Cl 0.67590(10) 0.2601(3) 0.30391(10) 0.0331(5) Uani 1 1 d . . . . .
Cl2 Cl 0.83358(9) 0.1750(2) 0.39619(10) 0.0272(5) Uani 1 1 d . . . . .
N1 N 0.7747(3) 0.5463(8) 0.5901(3) 0.0304(17) Uani 1 1 d . . . . .
N2 N 0.9421(4) 0.1775(9) 0.6282(4) 0.041(2) Uani 1 1 d . . . . .
N3 N 0.8869(3) 0.5868(8) 0.4770(3) 0.0277(17) Uani 1 1 d . . . . .
N4 N 0.6129(3) 0.7337(7) 0.4408(4) 0.0292(17) Uani 1 1 d . . . . .
N5 N 0.6634(3) 0.2724(7) 0.5463(3) 0.0219(15) Uani 1 1 d . . . . .
N6 N 0.5273(3) 0.3024(7) 0.3594(3) 0.0253(16) Uani 1 1 d . . . . .
C1 C 0.8066(4) 0.4221(10) 0.6067(4) 0.026(2) Uani 1 1 d . . . . .
C2 C 0.8184(4) 0.3520(9) 0.6656(4) 0.028(2) Uani 1 1 d . . . . .
H2A H 0.842538 0.265117 0.675429 0.034 Uiso 1 1 calc R U . . .
C3 C 0.7938(5) 0.4127(11) 0.7104(5) 0.040(2) Uani 1 1 d . . . . .
H3A H 0.799957 0.367480 0.751520 0.048 Uiso 1 1 calc R U . . .
C4 C 0.7601(5) 0.5408(11) 0.6935(5) 0.041(3) Uani 1 1 d . . . . .
H4A H 0.742222 0.583809 0.722988 0.049 Uiso 1 1 calc R U . . .
C5 C 0.7524(5) 0.6057(11) 0.6341(5) 0.040(2) Uani 1 1 d . . . . .
C6 C 0.7181(6) 0.7447(12) 0.6137(5) 0.062(3) Uani 1 1 d . . . . .
H6A H 0.706475 0.758513 0.565770 0.093 Uiso 1 1 calc R U . . .
H6B H 0.747995 0.821241 0.638322 0.093 Uiso 1 1 calc R U . . .
H6C H 0.677346 0.745974 0.623626 0.093 Uiso 1 1 calc R U . . .
C7 C 0.8847(4) 0.1528(9) 0.5759(4) 0.030(2) Uani 1 1 d . . . . .
C8 C 0.8570(6) 0.0222(11) 0.5583(5) 0.048(3) Uani 1 1 d . . . . .
H8A H 0.815771 0.009928 0.521762 0.057 Uiso 1 1 calc R U . . .
C9 C 0.8917(7) -0.0943(12) 0.5964(6) 0.064(4) Uani 1 1 d . . . . .
H9A H 0.875142 -0.188300 0.585404 0.076 Uiso 1 1 calc R U . . .
C10 C 0.9491(6) -0.0693(13) 0.6489(5) 0.061(4) Uani 1 1 d . . . . .
H10A H 0.972687 -0.146779 0.675438 0.073 Uiso 1 1 calc R U . . .
C11 C 0.9740(6) 0.0659(13) 0.6646(5) 0.050(3) Uani 1 1 d . . . . .
C12 C 1.0369(6) 0.0934(16) 0.7230(6) 0.092(5) Uani 1 1 d . . . . .
H12A H 1.056439 0.183558 0.716583 0.138 Uiso 1 1 calc R U . . .
H12B H 1.068727 0.016127 0.727156 0.138 Uiso 1 1 calc R U . . .
H12C H 1.027021 0.098454 0.763621 0.138 Uiso 1 1 calc R U . . .
C13 C 0.9063(4) 0.4990(9) 0.5290(4) 0.026(2) Uani 1 1 d . . . . .
C14 C 0.9667(4) 0.5114(11) 0.5832(5) 0.038(2) Uani 1 1 d . . . . .
H14A H 0.978588 0.446545 0.619467 0.046 Uiso 1 1 calc R U . . .
C15 C 1.0091(4) 0.6231(11) 0.5821(5) 0.043(3) Uani 1 1 d . . . . .
H15A H 1.050801 0.636591 0.617932 0.051 Uiso 1 1 calc R U . . .
C16 C 0.9894(4) 0.7110(10) 0.5292(5) 0.040(2) Uani 1 1 d . . . . .
H16A H 1.017944 0.786267 0.527088 0.048 Uiso 1 1 calc R U . . .
C17 C 0.9282(4) 0.6929(10) 0.4778(5) 0.034(2) Uani 1 1 d . . . . .
C18 C 0.9049(5) 0.7921(11) 0.4186(5) 0.053(3) Uani 1 1 d . . . . .
H18A H 0.855968 0.797860 0.400833 0.079 Uiso 1 1 calc R U . . .
H18B H 0.919844 0.756007 0.383947 0.079 Uiso 1 1 calc R U . . .
H18C H 0.923802 0.886874 0.432523 0.079 Uiso 1 1 calc R U . . .
C19 C 0.6638(4) 0.6697(8) 0.4310(4) 0.0219(18) Uani 1 1 d . . . . .
C20 C 0.7138(5) 0.7413(10) 0.4190(4) 0.033(2) Uani 1 1 d . . . . .
H20A H 0.749272 0.691537 0.412649 0.040 Uiso 1 1 calc R U . . .
C21 C 0.7108(5) 0.8878(10) 0.4166(5) 0.041(3) Uani 1 1 d . . . . .
H21A H 0.743866 0.940993 0.407465 0.049 Uiso 1 1 calc R U . . .
C22 C 0.6596(5) 0.9552(10) 0.4275(5) 0.042(3) Uani 1 1 d . . . . .
H22A H 0.656749 1.055930 0.425550 0.051 Uiso 1 1 calc R U . . .
C23 C 0.6122(4) 0.8772(9) 0.4413(5) 0.034(2) Uani 1 1 d . . . . .
C24 C 0.5573(5) 0.9449(11) 0.4579(6) 0.058(3) Uani 1 1 d . . . . .
H24A H 0.514040 0.906846 0.428388 0.087 Uiso 1 1 calc R U . . .
H24B H 0.558056 1.047938 0.451733 0.087 Uiso 1 1 calc R U . . .
H24C H 0.563970 0.924104 0.504349 0.087 Uiso 1 1 calc R U . . .
C25 C 0.6324(4) 0.3898(9) 0.5136(4) 0.0200(18) Uani 1 1 d . . . . .
C26 C 0.5878(4) 0.4695(10) 0.5316(4) 0.030(2) Uani 1 1 d . . . . .
H26A H 0.567248 0.551932 0.507126 0.036 Uiso 1 1 calc R U . . .
C27 C 0.5742(4) 0.4256(11) 0.5862(4) 0.039(2) Uani 1 1 d . . . . .
H27A H 0.543731 0.477460 0.599839 0.047 Uiso 1 1 calc R U . . .
C28 C 0.6050(4) 0.3068(10) 0.6203(4) 0.034(2) Uani 1 1 d . . . . .
H28A H 0.596294 0.274957 0.658018 0.041 Uiso 1 1 calc R U . . .
C29 C 0.6494(4) 0.2332(10) 0.5987(4) 0.029(2) Uani 1 1 d . . . . .
C30 C 0.6839(5) 0.1018(10) 0.6342(5) 0.043(3) Uani 1 1 d . . . . .
H30A H 0.732289 0.111638 0.646207 0.064 Uiso 1 1 calc R U . . .
H30B H 0.667707 0.019369 0.604886 0.064 Uiso 1 1 calc R U . . .
H30C H 0.674396 0.088446 0.674719 0.064 Uiso 1 1 calc R U . . .
C31 C 0.5588(4) 0.4217(9) 0.3543(4) 0.0221(18) Uani 1 1 d . . . . .
C32 C 0.5300(4) 0.5245(10) 0.3067(4) 0.030(2) Uani 1 1 d . . . . .
H32A H 0.553697 0.608735 0.305135 0.037 Uiso 1 1 calc R U . . .
C33 C 0.4659(5) 0.5014(11) 0.2613(5) 0.042(3) Uani 1 1 d . . . . .
H33A H 0.445121 0.568935 0.227238 0.051 Uiso 1 1 calc R U . . .
C34 C 0.4326(4) 0.3806(12) 0.2658(4) 0.045(3) Uani 1 1 d . . . . .
H34A H 0.388466 0.363237 0.234918 0.054 Uiso 1 1 calc R U . . .
C35 C 0.4642(4) 0.2839(11) 0.3161(5) 0.036(2) Uani 1 1 d . . . . .
C36 C 0.4297(5) 0.1532(12) 0.3263(5) 0.055(3) Uani 1 1 d . . . . .
H36A H 0.456621 0.069370 0.326219 0.083 Uiso 1 1 calc R U . . .
H36B H 0.385709 0.145015 0.290143 0.083 Uiso 1 1 calc R U . . .
H36C H 0.424019 0.159520 0.369094 0.083 Uiso 1 1 calc R U . . .
C37 C 0.8123(5) 0.4945(11) 0.3038(5) 0.040(2) Uani 1 1 d . . . . .
H37A H 0.789316 0.401489 0.293296 0.048 Uiso 1 1 calc R U . . .
H37B H 0.839816 0.496105 0.352124 0.048 Uiso 1 1 calc R U . . .
Cl3 Cl 0.75304(14) 0.6285(3) 0.28563(13) 0.0592(8) Uani 1 1 d . . . . .
Cl4 Cl 0.86521(14) 0.5119(3) 0.25863(14) 0.0608(8) 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
Pt1 Cl1 2.3355(19) . ?
Pt1 Cl2 2.3540(19) . ?
Pt1 Sb1 2.4944(6) . ?
Pt1 Sb2 2.4976(6) . ?
Sb1 C7 2.139(8) . ?
Sb1 C1 2.141(8) . ?
Sb1 C13 2.153(8) . ?
Sb2 C25 2.126(8) . ?
Sb2 C31 2.137(8) . ?
Sb2 C19 2.139(8) . ?
N1 C1 1.335(11) . ?
N1 C5 1.339(11) . ?
N2 C11 1.338(12) . ?
N2 C7 1.349(11) . ?
N3 C13 1.332(11) . ?
N3 C17 1.334(11) . ?
N4 C19 1.337(10) . ?
N4 C23 1.351(10) . ?
N5 C29 1.330(10) . ?
N5 C25 1.347(10) . ?
N6 C31 1.339(10) . ?
N6 C35 1.343(10) . ?
C1 C2 1.371(11) . ?
C2 C3 1.389(12) . ?
C2 H2A 0.9500 . ?
C3 C4 1.384(13) . ?
C3 H3A 0.9500 . ?
C4 C5 1.375(13) . ?
C4 H4A 0.9500 . ?
C5 C6 1.486(13) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 C8 1.358(13) . ?
C8 C9 1.406(14) . ?
C8 H8A 0.9500 . ?
C9 C10 1.351(17) . ?
C9 H9A 0.9500 . ?
C10 C11 1.374(16) . ?
C10 H10A 0.9500 . ?
C11 C12 1.490(15) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.392(11) . ?
C14 C15 1.400(13) . ?
C14 H14A 0.9500 . ?
C15 C16 1.347(13) . ?
C15 H15A 0.9500 . ?
C16 C17 1.382(12) . ?
C16 H16A 0.9500 . ?
C17 C18 1.512(13) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C20 1.375(11) . ?
C20 C21 1.380(12) . ?
C20 H20A 0.9500 . ?
C21 C22 1.368(14) . ?
C21 H21A 0.9500 . ?
C22 C23 1.380(13) . ?
C22 H22A 0.9500 . ?
C23 C24 1.500(13) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.384(11) . ?
C26 C27 1.382(12) . ?
C26 H26A 0.9500 . ?
C27 C28 1.367(13) . ?
C27 H27A 0.9500 . ?
C28 C29 1.397(13) . ?
C28 H28A 0.9500 . ?
C29 C30 1.499(12) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.380(11) . ?
C32 C33 1.380(12) . ?
C32 H32A 0.9500 . ?
C33 C34 1.368(14) . ?
C33 H33A 0.9500 . ?
C34 C35 1.386(13) . ?
C34 H34A 0.9500 . ?
C35 C36 1.497(12) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 Cl3 1.734(10) . ?
C37 Cl4 1.764(9) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?

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
Cl1 Pt1 Cl2 90.59(7) . . ?
Cl1 Pt1 Sb1 174.55(6) . . ?
Cl2 Pt1 Sb1 84.02(5) . . ?
Cl1 Pt1 Sb2 88.49(6) . . ?
Cl2 Pt1 Sb2 178.84(5) . . ?
Sb1 Pt1 Sb2 96.89(2) . . ?
C7 Sb1 C1 98.7(3) . . ?
C7 Sb1 C13 109.1(3) . . ?
C1 Sb1 C13 99.1(3) . . ?
C7 Sb1 Pt1 115.0(2) . . ?
C1 Sb1 Pt1 121.16(19) . . ?
C13 Sb1 Pt1 112.0(2) . . ?
C25 Sb2 C31 98.2(3) . . ?
C25 Sb2 C19 105.3(3) . . ?
C31 Sb2 C19 98.7(3) . . ?
C25 Sb2 Pt1 117.0(2) . . ?
C31 Sb2 Pt1 116.7(2) . . ?
C19 Sb2 Pt1 117.8(2) . . ?
C1 N1 C5 117.4(8) . . ?
C11 N2 C7 117.8(9) . . ?
C13 N3 C17 117.1(7) . . ?
C19 N4 C23 117.7(8) . . ?
C29 N5 C25 116.6(7) . . ?
C31 N6 C35 117.6(8) . . ?
N1 C1 C2 124.8(8) . . ?
N1 C1 Sb1 111.3(6) . . ?
C2 C1 Sb1 123.9(6) . . ?
C1 C2 C3 117.5(8) . . ?
C1 C2 H2A 121.2 . . ?
C3 C2 H2A 121.2 . . ?
C4 C3 C2 118.3(9) . . ?
C4 C3 H3A 120.8 . . ?
C2 C3 H3A 120.8 . . ?
C5 C4 C3 120.1(9) . . ?
C5 C4 H4A 120.0 . . ?
C3 C4 H4A 120.0 . . ?
N1 C5 C4 121.9(9) . . ?
N1 C5 C6 115.3(9) . . ?
C4 C5 C6 122.8(9) . . ?
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 124.1(9) . . ?
N2 C7 Sb1 114.1(7) . . ?
C8 C7 Sb1 121.4(7) . . ?
C7 C8 C9 117.4(11) . . ?
C7 C8 H8A 121.3 . . ?
C9 C8 H8A 121.3 . . ?
C10 C9 C8 118.4(12) . . ?
C10 C9 H9A 120.8 . . ?
C8 C9 H9A 120.8 . . ?
C9 C10 C11 121.3(10) . . ?
C9 C10 H10A 119.3 . . ?
C11 C10 H10A 119.3 . . ?
N2 C11 C10 121.0(11) . . ?
N2 C11 C12 117.8(11) . . ?
C10 C11 C12 121.2(11) . . ?
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 124.0(8) . . ?
N3 C13 Sb1 114.8(6) . . ?
C14 C13 Sb1 121.0(7) . . ?
C13 C14 C15 117.4(9) . . ?
C13 C14 H14A 121.3 . . ?
C15 C14 H14A 121.3 . . ?
C16 C15 C14 118.4(9) . . ?
C16 C15 H15A 120.8 . . ?
C14 C15 H15A 120.8 . . ?
C15 C16 C17 120.7(9) . . ?
C15 C16 H16A 119.7 . . ?
C17 C16 H16A 119.7 . . ?
N3 C17 C16 122.4(9) . . ?
N3 C17 C18 116.3(8) . . ?
C16 C17 C18 121.3(9) . . ?
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 123.8(8) . . ?
N4 C19 Sb2 113.0(6) . . ?
C20 C19 Sb2 123.1(6) . . ?
C19 C20 C21 117.9(9) . . ?
C19 C20 H20A 121.0 . . ?
C21 C20 H20A 121.0 . . ?
C22 C21 C20 119.1(9) . . ?
C22 C21 H21A 120.5 . . ?
C20 C21 H21A 120.5 . . ?
C21 C22 C23 120.1(9) . . ?
C21 C22 H22A 119.9 . . ?
C23 C22 H22A 119.9 . . ?
N4 C23 C22 121.2(9) . . ?
N4 C23 C24 116.1(9) . . ?
C22 C23 C24 122.7(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 123.9(8) . . ?
N5 C25 Sb2 114.1(5) . . ?
C26 C25 Sb2 121.9(6) . . ?
C27 C26 C25 118.0(8) . . ?
C27 C26 H26A 121.0 . . ?
C25 C26 H26A 121.0 . . ?
C28 C27 C26 119.4(9) . . ?
C28 C27 H27A 120.3 . . ?
C26 C27 H27A 120.3 . . ?
C27 C28 C29 118.7(8) . . ?
C27 C28 H28A 120.7 . . ?
C29 C28 H28A 120.7 . . ?
N5 C29 C28 123.4(8) . . ?
N5 C29 C30 116.0(8) . . ?
C28 C29 C30 120.6(8) . . ?
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 123.4(7) . . ?
N6 C31 Sb2 113.7(6) . . ?
C32 C31 Sb2 122.9(6) . . ?
C31 C32 C33 118.1(9) . . ?
C31 C32 H32A 121.0 . . ?
C33 C32 H32A 121.0 . . ?
C34 C33 C32 119.6(9) . . ?
C34 C33 H33A 120.2 . . ?
C32 C33 H33A 120.2 . . ?
C33 C34 C35 118.9(8) . . ?
C33 C34 H34A 120.5 . . ?
C35 C34 H34A 120.5 . . ?
N6 C35 C34 122.4(9) . . ?
N6 C35 C36 115.7(9) . . ?
C34 C35 C36 121.9(8) . . ?
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 . . ?
Cl3 C37 Cl4 112.4(5) . . ?
Cl3 C37 H37A 109.1 . . ?
Cl4 C37 H37A 109.1 . . ?
Cl3 C37 H37B 109.1 . . ?
Cl4 C37 H37B 109.1 . . ?
H37A C37 H37B 107.9 . . ?

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
C5 N1 C1 C2 -0.5(13) . . . . ?
C5 N1 C1 Sb1 177.2(6) . . . . ?
N1 C1 C2 C3 1.9(13) . . . . ?
Sb1 C1 C2 C3 -175.5(6) . . . . ?
C1 C2 C3 C4 -1.1(13) . . . . ?
C2 C3 C4 C5 -0.9(15) . . . . ?
C1 N1 C5 C4 -1.7(14) . . . . ?
C1 N1 C5 C6 179.2(9) . . . . ?
C3 C4 C5 N1 2.4(15) . . . . ?
C3 C4 C5 C6 -178.6(10) . . . . ?
C11 N2 C7 C8 0.7(14) . . . . ?
C11 N2 C7 Sb1 174.3(7) . . . . ?
N2 C7 C8 C9 -1.7(15) . . . . ?
Sb1 C7 C8 C9 -174.9(7) . . . . ?
C7 C8 C9 C10 1.8(16) . . . . ?
C8 C9 C10 C11 -1.0(17) . . . . ?
C7 N2 C11 C10 0.3(15) . . . . ?
C7 N2 C11 C12 -179.1(10) . . . . ?
C9 C10 C11 N2 -0.1(17) . . . . ?
C9 C10 C11 C12 179.3(11) . . . . ?
C17 N3 C13 C14 -0.3(12) . . . . ?
C17 N3 C13 Sb1 175.3(6) . . . . ?
N3 C13 C14 C15 -0.3(13) . . . . ?
Sb1 C13 C14 C15 -175.6(6) . . . . ?
C13 C14 C15 C16 -0.2(14) . . . . ?
C14 C15 C16 C17 1.3(15) . . . . ?
C13 N3 C17 C16 1.4(13) . . . . ?
C13 N3 C17 C18 -179.5(8) . . . . ?
C15 C16 C17 N3 -2.0(15) . . . . ?
C15 C16 C17 C18 179.0(9) . . . . ?
C23 N4 C19 C20 -2.6(13) . . . . ?
C23 N4 C19 Sb2 -178.9(6) . . . . ?
N4 C19 C20 C21 -0.4(13) . . . . ?
Sb2 C19 C20 C21 175.5(7) . . . . ?
C19 C20 C21 C22 1.4(14) . . . . ?
C20 C21 C22 C23 0.6(15) . . . . ?
C19 N4 C23 C22 4.7(13) . . . . ?
C19 N4 C23 C24 -175.2(8) . . . . ?
C21 C22 C23 N4 -3.8(15) . . . . ?
C21 C22 C23 C24 176.2(9) . . . . ?
C29 N5 C25 C26 0.0(11) . . . . ?
C29 N5 C25 Sb2 -179.2(6) . . . . ?
N5 C25 C26 C27 -0.3(13) . . . . ?
Sb2 C25 C26 C27 178.9(6) . . . . ?
C25 C26 C27 C28 0.3(13) . . . . ?
C26 C27 C28 C29 -0.1(14) . . . . ?
C25 N5 C29 C28 0.2(12) . . . . ?
C25 N5 C29 C30 179.6(7) . . . . ?
C27 C28 C29 N5 -0.2(14) . . . . ?
C27 C28 C29 C30 -179.5(8) . . . . ?
C35 N6 C31 C32 -0.8(12) . . . . ?
C35 N6 C31 Sb2 176.7(6) . . . . ?
N6 C31 C32 C33 -1.2(13) . . . . ?
Sb2 C31 C32 C33 -178.4(7) . . . . ?
C31 C32 C33 C34 1.5(14) . . . . ?
C32 C33 C34 C35 0.0(15) . . . . ?
C31 N6 C35 C34 2.4(13) . . . . ?
C31 N6 C35 C36 -176.5(8) . . . . ?
C33 C34 C35 N6 -2.1(15) . . . . ?
C33 C34 C35 C36 176.8(9) . . . . ?

####################################################################### 
# 
# 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_5
_database_code_depnum_ccdc_archive 'CCDC 2039603'
loop_
_audit_author_name
_audit_author_address
'Andrew Bond'
;University of Cambridge
United Kingdom
;
_audit_update_record             
;
2020-10-20 deposited with the CCDC.	2020-11-26 downloaded from the CCDC.
;
#===============================================================================
_audit_creation_method           SHELXL-2018/1

#-------------------------------------------------------------------------------
# Inserted by local software: cifUpdate ver. 3.1  (Andrew D. Bond, March 2019)
#-------------------------------------------------------------------------------
_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_CoCl2As(III)
_cambridge_data_id               DW_B1_0284
#-------------------------------------------------------------------------------

_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C18 H18 As Br2 Co N3'
_chemical_formula_sum            'C18 H18 As Br2 Co N3'
_chemical_formula_weight         570.02

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'
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'
Co Co -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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'

_cell_length_a                   8.2686(2)
_cell_length_b                   8.6144(3)
_cell_length_c                   15.8017(5)
_cell_angle_alpha                101.1675(15)
_cell_angle_beta                 93.4356(14)
_cell_angle_gamma                115.3045(13)
_cell_volume                     985.27(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    180(2)
_cell_measurement_reflns_used    7300
_cell_measurement_theta_min      2.89
_cell_measurement_theta_max      66.57

_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.921
_exptl_crystal_F_000             554
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.090
_exptl_absorpt_coefficient_mu    13.486
_shelx_estimated_absorpt_T_min   0.294
_shelx_estimated_absorpt_T_max   0.377
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5437
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_process_details   'SADABS (Bruker, 2014)'

_diffrn_ambient_temperature      180(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Incoatec I\mS Cu microsource'
_diffrn_measurement_device_type  'Bruker D8-QUEST PHOTON-100'
_diffrn_measurement_method       'ω and φ-scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            12450
_diffrn_reflns_av_unetI/netI     0.0318
_diffrn_reflns_av_R_equivalents  0.0368
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.888
_diffrn_reflns_theta_max         66.580
_diffrn_reflns_theta_full        66.580
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             3447
_reflns_number_gt                3048
_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       'APEX3 (Bruker, 2016)'
_computing_cell_refinement       'SAINT (Bruker, 2016)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2015)'
_computing_molecular_graphics    'Mercury (Macrae et al., 2008)'
_computing_publication_material  SHELXL

_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)+(0.0325P)²+0.0821P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3447
_refine_ls_number_parameters     229
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0327
_refine_ls_R_factor_gt           0.0265
_refine_ls_wR_factor_ref         0.0633
_refine_ls_wR_factor_gt          0.0608
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_restrained_S_all      1.066
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.360
_refine_diff_density_min         -0.575
_refine_diff_density_rms         0.102

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
As1 As 0.72221(4) 0.58700(4) 0.21320(2) 0.02061(10) Uani 1 1 d . . . . .
Br1 Br 0.02203(4) 0.20009(4) 0.09151(2) 0.02544(10) Uani 1 1 d . . . . .
Br2 Br 0.16649(5) 0.55468(5) 0.33352(2) 0.03364(11) Uani 1 1 d . . . . .
Co1 Co 0.25035(6) 0.42448(6) 0.20855(3) 0.01707(12) Uani 1 1 d . . . . .
N1 N 0.7281(4) 0.8653(4) 0.34161(17) 0.0270(6) Uani 1 1 d . . . . .
N2 N 0.3941(3) 0.2909(3) 0.23511(16) 0.0194(5) Uani 1 1 d . . . . .
N3 N 0.3968(3) 0.6110(3) 0.14402(15) 0.0157(5) Uani 1 1 d . . . . .
C1 C 0.6989(4) 0.6973(4) 0.3299(2) 0.0241(7) Uani 1 1 d . . . . .
C2 C 0.6825(6) 0.6130(5) 0.3978(3) 0.0486(11) Uani 1 1 d . . . . .
H2A H 0.666077 0.494419 0.387449 0.058 Uiso 1 1 calc R U . . .
C3 C 0.6907(7) 0.7070(6) 0.4808(3) 0.0657(15) Uani 1 1 d . . . . .
H3A H 0.678748 0.653458 0.528741 0.079 Uiso 1 1 calc R U . . .
C4 C 0.7161(6) 0.8765(6) 0.4930(3) 0.0578(13) Uani 1 1 d . . . . .
H4A H 0.718955 0.941104 0.549510 0.069 Uiso 1 1 calc R U . . .
C5 C 0.7379(5) 0.9561(5) 0.4234(2) 0.0375(9) Uani 1 1 d . . . . .
C6 C 0.7795(7) 1.1476(6) 0.4358(3) 0.0600(13) Uani 1 1 d . . . . .
H6A H 0.839319 1.192425 0.387959 0.090 Uiso 1 1 calc R U . . .
H6B H 0.859885 1.216207 0.491625 0.090 Uiso 1 1 calc R U . . .
H6C H 0.666585 1.158961 0.435965 0.090 Uiso 1 1 calc R U . . .
C7 C 0.5650(4) 0.3426(4) 0.2167(2) 0.0205(7) Uani 1 1 d . . . . .
C8 C 0.6515(5) 0.2360(4) 0.2133(2) 0.0273(7) Uani 1 1 d . . . . .
H8A H 0.768680 0.273443 0.197077 0.033 Uiso 1 1 calc R U . . .
C9 C 0.5651(5) 0.0735(4) 0.2338(2) 0.0321(8) Uani 1 1 d . . . . .
H9A H 0.621386 -0.002741 0.231401 0.039 Uiso 1 1 calc R U . . .
C10 C 0.3972(5) 0.0254(4) 0.2575(2) 0.0322(8) Uani 1 1 d . . . . .
H10A H 0.339182 -0.082239 0.275020 0.039 Uiso 1 1 calc R U . . .
C11 C 0.3103(4) 0.1323(4) 0.2561(2) 0.0246(7) Uani 1 1 d . . . . .
C12 C 0.1244(5) 0.0768(5) 0.2787(2) 0.0343(8) Uani 1 1 d . . . . .
H12A H 0.117757 0.178616 0.315697 0.051 Uiso 1 1 calc R U . . .
H12B H 0.096981 -0.016665 0.310144 0.051 Uiso 1 1 calc R U . . .
H12C H 0.036102 0.032048 0.224925 0.051 Uiso 1 1 calc R U . . .
C13 C 0.5721(4) 0.6460(4) 0.13701(19) 0.0170(6) Uani 1 1 d . . . . .
C14 C 0.6599(4) 0.7331(4) 0.0767(2) 0.0221(7) Uani 1 1 d . . . . .
H14A H 0.781903 0.755773 0.073102 0.026 Uiso 1 1 calc R U . . .
C15 C 0.5693(4) 0.7881(4) 0.0208(2) 0.0253(7) Uani 1 1 d . . . . .
H15A H 0.626492 0.844280 -0.022697 0.030 Uiso 1 1 calc R U . . .
C16 C 0.3956(4) 0.7588(4) 0.0305(2) 0.0246(7) Uani 1 1 d . . . . .
H16A H 0.331990 0.797376 -0.005767 0.029 Uiso 1 1 calc R U . . .
C17 C 0.3121(4) 0.6725(4) 0.09344(19) 0.0185(6) Uani 1 1 d . . . . .
C18 C 0.1262(4) 0.6487(4) 0.1072(2) 0.0241(7) Uani 1 1 d . . . . .
H18A H 0.119513 0.666618 0.169805 0.036 Uiso 1 1 calc R U . . .
H18B H 0.036637 0.528802 0.076425 0.036 Uiso 1 1 calc R U . . .
H18C H 0.100633 0.735297 0.084347 0.036 Uiso 1 1 calc R U . . .


_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
As1 C7 1.959(3) . ?
As1 C13 1.961(3) . ?
As1 C1 1.965(3) . ?
Br1 Co1 2.4080(6) . ?
Br2 Co1 2.3684(6) . ?
Co1 N3 2.051(2) . ?
Co1 N2 2.052(2) . ?
N1 C1 1.334(4) . ?
N1 C5 1.353(4) . ?
N2 C7 1.358(4) . ?
N2 C11 1.360(4) . ?
N3 C17 1.350(4) . ?
N3 C13 1.365(4) . ?
C1 C2 1.389(5) . ?
C2 C3 1.383(6) . ?
C2 H2A 0.9500 . ?
C3 C4 1.355(7) . ?
C3 H3A 0.9500 . ?
C4 C5 1.385(6) . ?
C4 H4A 0.9500 . ?
C5 C6 1.503(6) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 C8 1.380(4) . ?
C8 C9 1.387(5) . ?
C8 H8A 0.9500 . ?
C9 C10 1.368(5) . ?
C9 H9A 0.9500 . ?
C10 C11 1.391(5) . ?
C10 H10A 0.9500 . ?
C11 C12 1.491(5) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.375(4) . ?
C14 C15 1.397(4) . ?
C14 H14A 0.9500 . ?
C15 C16 1.371(5) . ?
C15 H15A 0.9500 . ?
C16 C17 1.396(4) . ?
C16 H16A 0.9500 . ?
C17 C18 1.497(4) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?

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
C7 As1 C13 104.22(12) . . ?
C7 As1 C1 96.09(13) . . ?
C13 As1 C1 101.83(12) . . ?
N3 Co1 N2 109.07(10) . . ?
N3 Co1 Br2 110.91(7) . . ?
N2 Co1 Br2 113.93(7) . . ?
N3 Co1 Br1 101.64(7) . . ?
N2 Co1 Br1 99.52(7) . . ?
Br2 Co1 Br1 120.46(2) . . ?
C1 N1 C5 118.0(3) . . ?
C7 N2 C11 118.2(3) . . ?
C7 N2 Co1 120.1(2) . . ?
C11 N2 Co1 120.6(2) . . ?
C17 N3 C13 118.6(2) . . ?
C17 N3 Co1 120.20(19) . . ?
C13 N3 Co1 119.79(19) . . ?
N1 C1 C2 123.3(3) . . ?
N1 C1 As1 115.1(2) . . ?
C2 C1 As1 120.8(3) . . ?
C3 C2 C1 117.9(4) . . ?
C3 C2 H2A 121.0 . . ?
C1 C2 H2A 121.0 . . ?
C4 C3 C2 119.3(4) . . ?
C4 C3 H3A 120.4 . . ?
C2 C3 H3A 120.4 . . ?
C3 C4 C5 120.4(4) . . ?
C3 C4 H4A 119.8 . . ?
C5 C4 H4A 119.8 . . ?
N1 C5 C4 121.1(4) . . ?
N1 C5 C6 117.1(3) . . ?
C4 C5 C6 121.7(4) . . ?
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 122.5(3) . . ?
N2 C7 As1 122.3(2) . . ?
C8 C7 As1 114.4(2) . . ?
C7 C8 C9 119.1(3) . . ?
C7 C8 H8A 120.4 . . ?
C9 C8 H8A 120.4 . . ?
C10 C9 C8 118.5(3) . . ?
C10 C9 H9A 120.7 . . ?
C8 C9 H9A 120.7 . . ?
C9 C10 C11 120.8(3) . . ?
C9 C10 H10A 119.6 . . ?
C11 C10 H10A 119.6 . . ?
N2 C11 C10 120.7(3) . . ?
N2 C11 C12 118.5(3) . . ?
C10 C11 C12 120.8(3) . . ?
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 121.6(3) . . ?
N3 C13 As1 123.8(2) . . ?
C14 C13 As1 114.5(2) . . ?
C13 C14 C15 119.9(3) . . ?
C13 C14 H14A 120.0 . . ?
C15 C14 H14A 120.0 . . ?
C16 C15 C14 118.2(3) . . ?
C16 C15 H15A 120.9 . . ?
C14 C15 H15A 120.9 . . ?
C15 C16 C17 120.2(3) . . ?
C15 C16 H16A 119.9 . . ?
C17 C16 H16A 119.9 . . ?
N3 C17 C16 121.3(3) . . ?
N3 C17 C18 118.5(3) . . ?
C16 C17 C18 120.2(3) . . ?
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 . . ?

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
C5 N1 C1 C2 -1.6(5) . . . . ?
C5 N1 C1 As1 -171.4(2) . . . . ?
N1 C1 C2 C3 2.3(6) . . . . ?
As1 C1 C2 C3 171.6(3) . . . . ?
C1 C2 C3 C4 -0.7(7) . . . . ?
C2 C3 C4 C5 -1.5(8) . . . . ?
C1 N1 C5 C4 -0.7(5) . . . . ?
C1 N1 C5 C6 177.2(3) . . . . ?
C3 C4 C5 N1 2.3(7) . . . . ?
C3 C4 C5 C6 -175.5(5) . . . . ?
C11 N2 C7 C8 4.1(5) . . . . ?
Co1 N2 C7 C8 -164.2(2) . . . . ?
C11 N2 C7 As1 -164.9(2) . . . . ?
Co1 N2 C7 As1 26.8(3) . . . . ?
N2 C7 C8 C9 -3.4(5) . . . . ?
As1 C7 C8 C9 166.4(3) . . . . ?
C7 C8 C9 C10 -0.6(5) . . . . ?
C8 C9 C10 C11 3.7(5) . . . . ?
C7 N2 C11 C10 -0.9(4) . . . . ?
Co1 N2 C11 C10 167.4(2) . . . . ?
C7 N2 C11 C12 178.5(3) . . . . ?
Co1 N2 C11 C12 -13.3(4) . . . . ?
C9 C10 C11 N2 -3.0(5) . . . . ?
C9 C10 C11 C12 177.6(3) . . . . ?
C17 N3 C13 C14 -3.6(4) . . . . ?
Co1 N3 C13 C14 162.9(2) . . . . ?
C17 N3 C13 As1 173.8(2) . . . . ?
Co1 N3 C13 As1 -19.7(3) . . . . ?
N3 C13 C14 C15 0.0(5) . . . . ?
As1 C13 C14 C15 -177.6(2) . . . . ?
C13 C14 C15 C16 2.5(5) . . . . ?
C14 C15 C16 C17 -1.5(5) . . . . ?
C13 N3 C17 C16 4.7(4) . . . . ?
Co1 N3 C17 C16 -161.8(2) . . . . ?
C13 N3 C17 C18 -174.3(3) . . . . ?
Co1 N3 C17 C18 19.2(4) . . . . ?
C15 C16 C17 N3 -2.2(5) . . . . ?
C15 C16 C17 C18 176.8(3) . . . . ?

####################################################################### 
# 
# 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_3_sq
_database_code_depnum_ccdc_archive 'CCDC 2039593'
loop_
_audit_author_name
_audit_author_address
'Andrew Bond'
;University of Cambridge
United Kingdom
;
_audit_update_record             
;
2020-11-18 deposited with the CCDC.	2020-11-26 downloaded from the CCDC.
;
#CCDC-2039593
#===============================================================================
_audit_creation_method           SHELXL-2018/1

#-------------------------------------------------------------------------------
# Inserted by local software: cifUpdate ver. 3.1  (Andrew D. Bond, March 2019)
#-------------------------------------------------------------------------------
_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-AgO2CCF3-As(III)
_cambridge_data_id               DW_B1_0286
#-------------------------------------------------------------------------------
# start Validation Reply Form
_vrf_THETM01_3_sq                
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: The diffracted intensity drops off relatively rapidly as a function
of resolution. The full intensity statistics are included in the CIF under
_reflns_special_details. I/sigma drops below 3.0 around 1.00 angstrom. This data
set is truncated to 0.95 angstrom resolution, and the structure is consequently
of relatively low precision.
;
# end Validation Reply Form
#-------------------------------------------------------------------------------

_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'(C72 H72 Ag4 As4 N12 4+), 4(C2 F3 O2 -), 4(C H3 N)'
_chemical_formula_sum            'C88 H84 Ag4 As4 F12 N16 O8'
_chemical_formula_weight         2452.87

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'
As As -0.9300 1.0051 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag 0.1306 4.2820 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   23.6574(8)
_cell_length_b                   16.1326(6)
_cell_length_c                   23.9153(9)
_cell_angle_alpha                90
_cell_angle_beta                 94.593(2)
_cell_angle_gamma                90
_cell_volume                     9098.1(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    180(2)
_cell_measurement_reflns_used    9532
_cell_measurement_theta_min      2.74
_cell_measurement_theta_max      54.31

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.791
_exptl_crystal_F_000             4864
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    9.193
_shelx_estimated_absorpt_T_min   0.261
_shelx_estimated_absorpt_T_max   0.460
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4831
_exptl_absorpt_correction_T_max  0.7507
_exptl_absorpt_process_details   'SADABS (Bruker, 2014)'

_diffrn_ambient_temperature      180(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Incoatec I\mS Cu microsource'
_diffrn_measurement_device_type  'Bruker D8-QUEST PHOTON-100'
_diffrn_measurement_method       'ω and φ-scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            59701
_diffrn_reflns_av_unetI/netI     0.0782
_diffrn_reflns_av_R_equivalents  0.1000
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.528
_diffrn_reflns_theta_max         54.505
_diffrn_reflns_theta_full        54.505
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.992
_reflns_number_total             11129
_reflns_number_gt                7033
_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.

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.

#===============================================================================
INTENSITY STATISTICS FOR DATASET # 1  DW_B1_0286_0m.hkl
#===============================================================================
 Resolution   #Data #Theory %Complete Redundancy Mean I Mean I/s Rmerge  Rsigma
#-------------------------------------------------------------------------------
  Inf - 3.97     175    179     97.8     4.67     36.91   22.84  0.0332  0.0320
 3.97 - 2.63     406    406    100.0     7.69     36.75   36.46  0.0446  0.0210
 2.63 - 2.08     581    581    100.0     8.17     28.74   35.49  0.0393  0.0202
 2.08 - 1.80     597    598     99.8     7.75     14.29   26.70  0.0515  0.0250
 1.80 - 1.64     568    568    100.0     7.35      8.69   20.94  0.0722  0.0324
 1.64 - 1.52     577    577    100.0     7.03      7.61   18.88  0.0872  0.0366
 1.52 - 1.42     648    648    100.0     6.71      6.99   16.69  0.1051  0.0414
 1.42 - 1.35     555    555    100.0     6.30      5.61   13.60  0.1336  0.0523
 1.35 - 1.29     594    594    100.0     6.01      5.14   12.37  0.1549  0.0602
 1.29 - 1.24     574    574    100.0     5.43      3.78    8.81  0.2172  0.0939
 1.24 - 1.19     692    694     99.7     5.21      3.31    8.06  0.2428  0.1119
 1.19 - 1.16     470    470    100.0     5.10      2.48    6.59  0.3154  0.1585
 1.16 - 1.12     702    705     99.6     4.74      2.10    5.37  0.3693  0.2330
 1.12 - 1.09     588    588    100.0     4.43      1.84    4.47  0.3680  0.2522
 1.09 - 1.07     438    438    100.0     4.18      1.75    4.39  0.4034  0.2440
 1.07 - 1.04     699    701     99.7     4.09      1.55    3.72  0.4228  0.3235
 1.04 - 1.02     531    533     99.6     3.87      1.45    3.28  0.4694  0.3604
 1.02 - 1.00     548    557     98.4     3.37      1.54    3.29  0.4165  0.3230
 1.00 - 0.98     620    631     98.3     2.74      1.25    3.05  0.2820  0.2764
 0.98 - 0.96     661    671     98.5     2.56      1.05    2.61  0.3476  0.3505
 0.96 - 0.95     401    464     86.4     2.11      0.98    2.24  0.3978  0.4337
#-------------------------------------------------------------------------------
 1.05 - 0.95    2982   3077     96.9     3.01      1.27    2.95  0.4011  0.3419
  Inf - 0.95   11625  11732     99.1     5.21      6.89   11.75  0.0894  0.0612
#===============================================================================
;

_computing_data_collection       'APEX3 (Bruker, 2016)'
_computing_cell_refinement       'SAINT (Bruker, 2016)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2015)'
_computing_molecular_graphics    'Mercury (Macrae et al., 2008)'
_computing_publication_material  SHELXL

_refine_special_details          
;The complex is quite well resolved, and its geometry resembles several
published structures incorporating the analogous tris(2-pyridyl)phosphine
ligand (CSD: VAZNOC, VAZNUI, VAZPAQ, VAZPEU). However, refinement of the
Ag atoms with full site occupancy led to some large displacement parameters.
Allowing the Ag site occupancies to refine improved the situation, and 
produces this variable-occupancy model. The sum of the Ag site occupancies
refined freely was very close to 3.0, so a subsequent restraint was added to
sum overall to 3.0, to simplify the empirical formula. With the fully-occupied
central Ag+, the overall charge on the complex is 4+.

It is difficult to verify this variable-occupancy model because the
charge-balancing trifluoroacetate anions are poorly resolved. Two anions did
seem to be evident, but not the four anions that would be needed for charge
balance. Some linear units resembling acetonitrile were also evident. The
apparent anions and solvent molecules could not be reasonably refined, so
they were eventually omitted and treated using SQUEEZE. The total number of
electrons in the unit cell (1190 e-) is suitable for 4 x (C2 F3 O2 -) plus
4 x (C2 H3 N) (= 1232 e-). This is the reported composition.

In the complex, one of the pyridyl rings shows apparent disorder of the Me
position (rotation of the ring around its As---C bond). This might be related
to the presence/absence of the neighbouring, partially-occupied, Ag atom.
There was no clear indication of similar disorder in any of the other rings.,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)+(0.0613P)²+122.2747P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11129
_refine_ls_number_parameters     852
_refine_ls_number_restraints     471
_refine_ls_R_factor_all          0.1320
_refine_ls_R_factor_gt           0.0801
_refine_ls_wR_factor_ref         0.2046
_refine_ls_wR_factor_gt          0.1766
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_restrained_S_all      1.018
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.364
_refine_diff_density_min         -0.657
_refine_diff_density_rms         0.118

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
Ag1 Ag 0.51519(4) 0.76294(6) 0.26898(4) 0.0596(3) Uani 1 1 d . . . . .
Ag2 Ag 0.62108(5) 0.83702(7) 0.33184(5) 0.0782(5) Uani 0.972(2) 1 d . . P . .
Ag3 Ag 0.41788(5) 0.88596(8) 0.25872(5) 0.0713(5) Uani 0.864(2) 1 d . . P . .
Ag4 Ag 0.54045(7) 0.70603(11) 0.15171(7) 0.0945(6) Uani 0.806(2) 1 d . . P . .
Ag5 Ag 0.48574(14) 0.6194(2) 0.33257(17) 0.0924(14) Uani 0.358(3) 1 d . . P . .
As6 As 0.59787(6) 0.65446(10) 0.27508(8) 0.0717(5) Uani 1 1 d . . . . .
As7 As 0.54665(7) 0.89243(11) 0.21449(7) 0.0713(5) Uani 1 1 d . . . . .
As8 As 0.49087(7) 0.81129(10) 0.36766(7) 0.0680(5) Uani 1 1 d . . . . .
As9 As 0.42588(7) 0.69425(11) 0.21774(7) 0.0741(5) Uani 1 1 d . . . . .
N1 N 0.6518(5) 0.7178(9) 0.3730(6) 0.089(4) Uani 1 1 d . . . . .
N2 N 0.6359(6) 0.6960(8) 0.1725(7) 0.095(4) Uani 1 1 d . . . . .
N3 N 0.5286(7) 0.5223(9) 0.2805(7) 0.104(5) Uani 1 1 d . . . . .
N4 N 0.6600(5) 0.8807(7) 0.2530(6) 0.075(4) Uani 1 1 d . . . . .
N5 N 0.4763(6) 1.0013(8) 0.2633(5) 0.078(4) Uani 1 1 d . . . . .
N6 N 0.5123(5) 0.8278(11) 0.1107(6) 0.103(5) Uani 1 1 d . . . . .
N7 N 0.5725(5) 0.9328(7) 0.3778(4) 0.064(3) Uani 1 1 d . . . . .
N8 N 0.3778(5) 0.8483(8) 0.3377(5) 0.081(4) Uani 1 1 d . . . . .
N10 N 0.3817(5) 0.8423(9) 0.1748(5) 0.084(4) Uani 1 1 d . . . . .
N11 N 0.4815(7) 0.5953(9) 0.1455(6) 0.109(5) Uani 1 1 d . . . . .
N12 N 0.3870(5) 0.6357(7) 0.3161(6) 0.077(4) Uani 1 1 d . . . . .
C11 C 0.6403(6) 0.6441(10) 0.3472(7) 0.073(4) Uani 1 1 d . U . . .
C12 C 0.6582(7) 0.5688(11) 0.3714(7) 0.090(5) Uani 1 1 d . U . . .
H12 H 0.651442 0.517895 0.352011 0.107 Uiso 1 1 calc R U . . .
C13 C 0.6857(7) 0.5706(12) 0.4235(8) 0.096(5) Uani 1 1 d . U . . .
H13 H 0.697194 0.520030 0.441298 0.115 Uiso 1 1 calc R U . . .
C14 C 0.6967(7) 0.6417(12) 0.4500(8) 0.096(5) Uani 1 1 d . U . . .
H14 H 0.715579 0.641963 0.486555 0.115 Uiso 1 1 calc R U . . .
C15 C 0.6804(7) 0.7160(11) 0.4238(8) 0.088(5) Uani 1 1 d . U . . .
C16 C 0.6889(8) 0.7943(12) 0.4535(8) 0.125(7) Uani 1 1 d . U . . .
H16A H 0.710208 0.784535 0.489730 0.187 Uiso 1 1 calc R U . . .
H16B H 0.710206 0.832342 0.431097 0.187 Uiso 1 1 calc R U . . .
H16C H 0.651997 0.818819 0.459656 0.187 Uiso 1 1 calc R U . . .
C21 C 0.6560(7) 0.6701(10) 0.2245(8) 0.083(5) Uani 1 1 d . U . . .
C22 C 0.7132(8) 0.6601(11) 0.2397(8) 0.102(6) Uani 1 1 d . U . . .
H22 H 0.726138 0.642155 0.276316 0.122 Uiso 1 1 calc R U . . .
C23 C 0.7507(11) 0.6767(14) 0.2003(11) 0.141(8) Uani 1 1 d . U . . .
H23 H 0.790224 0.670515 0.209900 0.170 Uiso 1 1 calc R U . . .
C24 C 0.7327(8) 0.7011(12) 0.1495(9) 0.112(6) Uani 1 1 d . U . . .
H24 H 0.759681 0.714500 0.123532 0.134 Uiso 1 1 calc R U . . .
C25 C 0.6750(9) 0.7079(13) 0.1329(9) 0.113(6) Uani 1 1 d . U . . .
C26 C 0.6520(10) 0.7355(16) 0.0791(10) 0.166(9) Uani 1 1 d . U . . .
H26A H 0.682692 0.742108 0.054249 0.249 Uiso 1 1 calc R U . . .
H26B H 0.624674 0.694652 0.063080 0.249 Uiso 1 1 calc R U . . .
H26C H 0.632885 0.788878 0.083022 0.249 Uiso 1 1 calc R U . . .
C31 C 0.5743(8) 0.5433(12) 0.2571(8) 0.095(5) Uani 1 1 d . U . . .
C32 C 0.6025(8) 0.4891(13) 0.2226(8) 0.112(6) Uani 1 1 d . U . . .
H32 H 0.637263 0.505340 0.208491 0.134 Uiso 1 1 calc R U . . .
C33 C 0.5795(10) 0.4120(14) 0.2094(9) 0.129(7) Uani 1 1 d . U . . .
H33 H 0.595739 0.375249 0.184128 0.154 Uiso 1 1 calc R U . . .
C34 C 0.5316(10) 0.3925(14) 0.2355(9) 0.123(7) Uani 1 1 d . U . . .
H34 H 0.515063 0.339475 0.228515 0.147 Uiso 1 1 calc R U . . .
C35 C 0.5071(10) 0.4431(16) 0.2697(10) 0.126(7) Uani 1 1 d . U . . .
C36 C 0.4591(10) 0.4236(15) 0.2954(11) 0.161(9) Uani 1 1 d . U . . .
H36A H 0.448679 0.470380 0.318684 0.241 Uiso 1 1 calc R U . . .
H36B H 0.427977 0.412066 0.266907 0.241 Uiso 1 1 calc R U . . .
H36C H 0.466228 0.374567 0.319084 0.241 Uiso 1 1 calc R U . . .
C41 C 0.6281(7) 0.9042(9) 0.2071(7) 0.075(4) Uani 1 1 d . U . . .
C42 C 0.6492(8) 0.9316(11) 0.1572(8) 0.103(6) Uani 1 1 d . U . . .
H42 H 0.624980 0.946784 0.125220 0.124 Uiso 1 1 calc R U . . .
C43 C 0.7083(8) 0.9350(12) 0.1576(8) 0.108(6) Uani 1 1 d . U . . .
H43 H 0.725986 0.954145 0.125680 0.130 Uiso 1 1 calc R U . . .
C44 C 0.7393(9) 0.9110(12) 0.2036(9) 0.112(6) Uani 1 1 d . U . . .
H44 H 0.779272 0.910026 0.202055 0.134 Uiso 1 1 calc R U . . .
C45 C 0.7189(8) 0.8880(11) 0.2520(8) 0.093(5) Uani 1 1 d . U . . .
C46 C 0.7530(7) 0.8584(12) 0.3025(8) 0.117(6) Uani 1 1 d . U . . .
H46A H 0.727934 0.845714 0.332025 0.175 Uiso 1 1 calc R U . . .
H46B H 0.773825 0.808363 0.293287 0.175 Uiso 1 1 calc R U . . .
H46C H 0.780024 0.901631 0.315734 0.175 Uiso 1 1 calc R U . . .
C51 C 0.5283(8) 0.9958(11) 0.2436(7) 0.090(5) Uani 1 1 d . U . . .
C52 C 0.5639(8) 1.0657(12) 0.2461(8) 0.106(6) Uani 1 1 d . U . . .
H52 H 0.600833 1.061516 0.233372 0.128 Uiso 1 1 calc R U . . .
C53 C 0.5462(10) 1.1392(15) 0.2664(9) 0.132(7) Uani 1 1 d . U . . .
H53 H 0.569916 1.186788 0.267013 0.159 Uiso 1 1 calc R U . . .
C54 C 0.4923(8) 1.1428(12) 0.2862(7) 0.099(5) Uani 1 1 d . U . . .
H54 H 0.479275 1.193415 0.300851 0.119 Uiso 1 1 calc R U . . .
C55 C 0.4577(8) 1.0735(12) 0.2848(7) 0.094(5) Uani 1 1 d . U . . .
C56 C 0.4000(7) 1.0774(12) 0.3046(8) 0.110(6) Uani 1 1 d . U . . .
H56A H 0.393008 1.133151 0.318723 0.165 Uiso 1 1 calc R U . . .
H56B H 0.371921 1.064602 0.273380 0.165 Uiso 1 1 calc R U . . .
H56C H 0.396818 1.036884 0.334729 0.165 Uiso 1 1 calc R U . . .
C61 C 0.5140(6) 0.8984(11) 0.1389(7) 0.075(4) Uani 1 1 d . U . . .
C62 C 0.4952(7) 0.9727(12) 0.1146(7) 0.094(5) Uani 1 1 d . U . . .
H62 H 0.500142 1.023159 0.134923 0.113 Uiso 1 1 calc R U . . .
C63 C 0.4692(8) 0.9728(15) 0.0609(9) 0.122(7) Uani 1 1 d . U . . .
H63 H 0.454285 1.022690 0.044561 0.146 Uiso 1 1 calc R U . . .
C64 C 0.4655(8) 0.9023(14) 0.0324(8) 0.107(6) Uani 1 1 d . U . . .
H64 H 0.447576 0.902860 -0.004620 0.128 Uiso 1 1 calc R U . . .
C65 C 0.4864(8) 0.8277(14) 0.0541(9) 0.109(6) Uani 1 1 d . U . . .
C66 C 0.4860(9) 0.7476(14) 0.0260(8) 0.137(8) Uani 1 1 d . U . . .
H66A H 0.503719 0.706004 0.051628 0.205 Uiso 1 1 calc R U . . .
H66B H 0.446743 0.731375 0.015042 0.205 Uiso 1 1 calc R U . . .
H66C H 0.507157 0.751581 -0.007439 0.205 Uiso 1 1 calc R U . . .
C71 C 0.5197(7) 0.9207(9) 0.3920(6) 0.066(4) Uani 1 1 d . U . . .
C72 C 0.4891(8) 0.9757(11) 0.4205(7) 0.090(5) Uani 1 1 d . U . . .
H72 H 0.451680 0.963579 0.429718 0.108 Uiso 1 1 calc R U . . .
C73 C 0.5151(8) 1.0498(12) 0.4351(7) 0.097(5) Uani 1 1 d . U . . .
H73 H 0.495137 1.090702 0.454210 0.116 Uiso 1 1 calc R U . . .
C74 C 0.5685(8) 1.0646(11) 0.4226(7) 0.090(5) Uani 1 1 d . U . . .
H74 H 0.586382 1.115427 0.433565 0.108 Uiso 1 1 calc R U . . .
C75 C 0.5973(7) 1.0062(9) 0.3940(6) 0.071(4) Uani 1 1 d . U . . .
C76 C 0.6555(7) 1.0205(12) 0.3787(8) 0.115(6) Uani 1 1 d . U . . .
H76A H 0.668653 1.074950 0.392564 0.173 Uiso 1 1 calc R U . . .
H76B H 0.680585 0.977346 0.395593 0.173 Uiso 1 1 calc R U . . .
H76C H 0.656183 1.018762 0.337818 0.173 Uiso 1 1 calc R U . . .
C81 C 0.4112(7) 0.8204(10) 0.3815(7) 0.080(4) Uani 1 1 d . U . . .
C82 C 0.3909(7) 0.8008(11) 0.4333(7) 0.094(5) Uani 1 1 d . U . . .
H82 H 0.416211 0.783017 0.463773 0.112 Uiso 1 1 calc R U . . .
C83 C 0.3346(9) 0.8074(13) 0.4393(9) 0.119(6) Uani 1 1 d . U . . .
H83 H 0.319392 0.792939 0.473578 0.143 Uiso 1 1 calc R U . . .
C84 C 0.2995(8) 0.8361(12) 0.3934(8) 0.109(6) Uani 1 1 d . U . . .
H84 H 0.259856 0.841084 0.396596 0.130 Uiso 1 1 calc R U . . .
C85 C 0.3215(8) 0.8574(11) 0.3437(8) 0.095(5) Uani 1 1 d . U . . .
C86 C 0.2863(7) 0.8879(12) 0.2971(8) 0.112(6) Uani 1 1 d . U . . .
H86A H 0.247048 0.891413 0.307109 0.168 Uiso 1 1 calc R U . . .
H86B H 0.299417 0.943150 0.286899 0.168 Uiso 1 1 calc R U . . .
H86C H 0.288406 0.850279 0.265166 0.168 Uiso 1 1 calc R U . . .
N9 N 0.5212(6) 0.6570(9) 0.4181(6) 0.079(4) Uani 0.43(3) 1 d . . P A 1
C91 C 0.5216(6) 0.7378(10) 0.4287(6) 0.072(4) Uani 0.43(3) 1 d . U P A 1
C92 C 0.5398(7) 0.7726(10) 0.4777(7) 0.105(5) Uani 0.43(3) 1 d . U P A 1
H92 H 0.537051 0.830624 0.483758 0.126 Uiso 0.43(3) 1 calc R U P A 1
C93 C 0.5623(9) 0.7209(13) 0.5182(9) 0.116(6) Uani 0.43(3) 1 d . U P A 1
H93 H 0.577426 0.742596 0.553137 0.140 Uiso 0.43(3) 1 calc R U P A 1
C94 C 0.5632(7) 0.6367(12) 0.5086(8) 0.096(5) Uani 0.43(3) 1 d . U P A 1
H94 H 0.577289 0.600930 0.538081 0.116 Uiso 0.43(3) 1 calc R U P A 1
C95 C 0.5450(8) 0.6042(12) 0.4600(8) 0.098(5) Uani 0.43(3) 1 d D U P A 1
C96 C 0.5428(19) 0.5143(17) 0.4454(18) 0.115(17) Uani 0.43(3) 1 d D U P A 1
H96A H 0.527502 0.507660 0.406363 0.173 Uiso 0.43(3) 1 calc R U P A 1
H96B H 0.581127 0.490918 0.450036 0.173 Uiso 0.43(3) 1 calc R U P A 1
H96C H 0.518355 0.485376 0.470218 0.173 Uiso 0.43(3) 1 calc R U P A 1
N9A N 0.5398(7) 0.7726(10) 0.4777(7) 0.105(5) Uani 0.57(3) 1 d . . P A 2
C91A C 0.5216(6) 0.7378(10) 0.4287(6) 0.072(4) Uani 0.57(3) 1 d . U P A 2
C92A C 0.5212(6) 0.6570(9) 0.4181(6) 0.079(4) Uani 0.57(3) 1 d . U P A 2
H92A H 0.505407 0.635763 0.383222 0.095 Uiso 0.57(3) 1 calc R U P A 2
C93A C 0.5450(8) 0.6042(12) 0.4600(8) 0.098(5) Uani 0.57(3) 1 d . U P A 2
H93A H 0.548054 0.546319 0.453504 0.118 Uiso 0.57(3) 1 calc R U P A 2
C94A C 0.5632(7) 0.6367(12) 0.5086(8) 0.096(5) Uani 0.57(3) 1 d . U P A 2
H94A H 0.577289 0.600930 0.538081 0.116 Uiso 0.57(3) 1 calc R U P A 2
C95A C 0.5623(9) 0.7209(13) 0.5182(9) 0.116(6) Uani 0.57(3) 1 d D U P A 2
C96A C 0.5727(14) 0.7609(19) 0.5758(10) 0.113(13) Uani 0.57(3) 1 d D U P A 2
H96D H 0.588909 0.719799 0.602729 0.169 Uiso 0.57(3) 1 calc R U P A 2
H96E H 0.599156 0.807293 0.573670 0.169 Uiso 0.57(3) 1 calc R U P A 2
H96F H 0.536712 0.781290 0.588192 0.169 Uiso 0.57(3) 1 calc R U P A 2
C101 C 0.3866(6) 0.7637(12) 0.1606(6) 0.074(4) Uani 1 1 d . U . . .
C102 C 0.3650(7) 0.7306(11) 0.1079(7) 0.090(5) Uani 1 1 d . U . . .
H102 H 0.369291 0.673240 0.100236 0.107 Uiso 1 1 calc R U . . .
C103 C 0.3389(8) 0.7798(14) 0.0694(8) 0.111(6) Uani 1 1 d . U . . .
H103 H 0.323842 0.758548 0.034307 0.133 Uiso 1 1 calc R U . . .
C104 C 0.3345(8) 0.8617(13) 0.0821(8) 0.106(6) Uani 1 1 d . U . . .
H104 H 0.317462 0.898423 0.054599 0.127 Uiso 1 1 calc R U . . .
C105 C 0.3550(7) 0.8943(12) 0.1363(7) 0.085(5) Uani 1 1 d . U . . .
C106 C 0.3503(7) 0.9786(11) 0.1515(7) 0.098(6) Uani 1 1 d . U . . .
H10D H 0.330395 1.009196 0.120436 0.147 Uiso 1 1 calc R U . . .
H10E H 0.329011 0.982922 0.184839 0.147 Uiso 1 1 calc R U . . .
H10F H 0.388285 1.002044 0.159609 0.147 Uiso 1 1 calc R U . . .
C111 C 0.4367(8) 0.5926(11) 0.1746(7) 0.084(5) Uani 1 1 d . U . . .
C112 C 0.3977(8) 0.5305(12) 0.1740(8) 0.103(6) Uani 1 1 d . U . . .
H112 H 0.366281 0.533475 0.196264 0.124 Uiso 1 1 calc R U . . .
C113 C 0.4053(10) 0.4632(16) 0.1399(10) 0.143(8) Uani 1 1 d . U . . .
H113 H 0.380389 0.416900 0.138530 0.172 Uiso 1 1 calc R U . . .
C114 C 0.4510(9) 0.4672(14) 0.1082(9) 0.123(7) Uani 1 1 d . U . . .
H114 H 0.456341 0.423619 0.082423 0.147 Uiso 1 1 calc R U . . .
C115 C 0.4892(10) 0.5307(15) 0.1119(9) 0.121(7) Uani 1 1 d . U . . .
C116 C 0.5398(11) 0.5290(16) 0.0815(10) 0.171(10) Uani 1 1 d . U . . .
H11E H 0.539909 0.478546 0.058662 0.257 Uiso 1 1 calc R U . . .
H11F H 0.540241 0.577712 0.056984 0.257 Uiso 1 1 calc R U . . .
H11G H 0.573461 0.529691 0.108150 0.257 Uiso 1 1 calc R U . . .
C121 C 0.3667(6) 0.6645(10) 0.2662(7) 0.074(4) Uani 1 1 d . U . . .
C122 C 0.3094(6) 0.6743(10) 0.2496(7) 0.082(5) Uani 1 1 d . U . . .
H122 H 0.296808 0.696546 0.214042 0.099 Uiso 1 1 calc R U . . .
C123 C 0.2720(8) 0.6498(12) 0.2878(8) 0.109(6) Uani 1 1 d . U . . .
H123 H 0.232244 0.652850 0.278351 0.130 Uiso 1 1 calc R U . . .
C124 C 0.2918(8) 0.6217(11) 0.3382(8) 0.105(6) Uani 1 1 d . U . . .
H124 H 0.265755 0.607807 0.364919 0.126 Uiso 1 1 calc R U . . .
C125 C 0.3501(8) 0.6121(11) 0.3527(8) 0.101(6) Uani 1 1 d . U . . .
C126 C 0.3718(8) 0.5823(12) 0.4085(8) 0.117(6) Uani 1 1 d . U . . .
H12F H 0.339859 0.567414 0.430170 0.176 Uiso 1 1 calc R U . . .
H12G H 0.395738 0.533429 0.404325 0.176 Uiso 1 1 calc R U . . .
H12H H 0.394186 0.626092 0.428040 0.176 Uiso 1 1 calc R U . . .


_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
Ag1 As8 2.5936(19) . ?
Ag1 As7 2.6021(19) . ?
Ag1 As9 2.6037(19) . ?
Ag1 As6 2.6201(18) . ?
Ag1 Ag5 2.887(4) . ?
Ag1 Ag3 3.0345(16) . ?
Ag1 Ag4 3.0552(19) . ?
Ag1 Ag2 3.0594(15) . ?
Ag2 N1 2.254(14) . ?
Ag2 N7 2.263(11) . ?
Ag2 N4 2.275(13) . ?
Ag3 N10 2.232(14) . ?
Ag3 N8 2.264(12) . ?
Ag3 N5 2.315(13) . ?
Ag4 N11 2.265(17) . ?
Ag4 N6 2.271(17) . ?
Ag4 N2 2.279(15) . ?
Ag5 C92A 2.232(15) . ?
Ag5 N9 2.232(15) . ?
Ag5 N3 2.287(16) . ?
Ag5 N12 2.351(13) . ?
Ag5 As6 3.136(4) . ?
As6 C31 1.916(19) . ?
As6 C21 1.918(17) . ?
As6 C11 1.933(15) . ?
As7 C51 1.872(19) . ?
As7 C61 1.911(17) . ?
As7 C41 1.959(15) . ?
As8 C81 1.946(16) . ?
As8 C71 1.963(15) . ?
As8 C91A 1.973(14) . ?
As8 C91 1.973(14) . ?
As9 C101 1.946(16) . ?
As9 C121 1.948(15) . ?
As9 C111 1.965(18) . ?
N1 C15 1.342(19) . ?
N1 C11 1.356(18) . ?
N2 C21 1.36(2) . ?
N2 C25 1.39(2) . ?
N3 C31 1.30(2) . ?
N3 C35 1.39(3) . ?
N4 C41 1.336(18) . ?
N4 C45 1.402(19) . ?
N5 C51 1.355(19) . ?
N5 C55 1.36(2) . ?
N6 C61 1.323(19) . ?
N6 C65 1.44(2) . ?
N7 C71 1.334(17) . ?
N7 C75 1.365(17) . ?
N8 C81 1.338(18) . ?
N8 C85 1.360(19) . ?
N10 C101 1.319(19) . ?
N10 C105 1.363(19) . ?
N11 C111 1.31(2) . ?
N11 C115 1.34(2) . ?
N12 C121 1.335(17) . ?
N12 C125 1.34(2) . ?
C11 C12 1.40(2) . ?
C12 C13 1.36(2) . ?
C12 H12 0.9500 . ?
C13 C14 1.33(2) . ?
C13 H13 0.9500 . ?
C14 C15 1.39(2) . ?
C14 H14 0.9500 . ?
C15 C16 1.46(2) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C21 C22 1.38(2) . ?
C22 C23 1.37(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.32(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.40(2) . ?
C24 H24 0.9500 . ?
C25 C26 1.43(3) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C31 C32 1.41(2) . ?
C32 C33 1.38(3) . ?
C32 H32 0.9500 . ?
C33 C34 1.37(3) . ?
C33 H33 0.9500 . ?
C34 C35 1.32(3) . ?
C34 H34 0.9500 . ?
C35 C36 1.37(3) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C41 C42 1.40(2) . ?
C42 C43 1.40(2) . ?
C42 H42 0.9500 . ?
C43 C44 1.33(2) . ?
C43 H43 0.9500 . ?
C44 C45 1.34(2) . ?
C44 H44 0.9500 . ?
C45 C46 1.48(2) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C51 C52 1.41(2) . ?
C52 C53 1.36(2) . ?
C52 H52 0.9500 . ?
C53 C54 1.40(2) . ?
C53 H53 0.9500 . ?
C54 C55 1.38(2) . ?
C54 H54 0.9500 . ?
C55 C56 1.48(2) . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C61 C62 1.39(2) . ?
C62 C63 1.38(2) . ?
C62 H62 0.9500 . ?
C63 C64 1.33(2) . ?
C63 H63 0.9500 . ?
C64 C65 1.39(2) . ?
C64 H64 0.9500 . ?
C65 C66 1.46(3) . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C71 C72 1.36(2) . ?
C72 C73 1.38(2) . ?
C72 H72 0.9500 . ?
C73 C74 1.34(2) . ?
C73 H73 0.9500 . ?
C74 C75 1.38(2) . ?
C74 H74 0.9500 . ?
C75 C76 1.47(2) . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C81 C82 1.40(2) . ?
C82 C83 1.35(2) . ?
C82 H82 0.9500 . ?
C83 C84 1.40(2) . ?
C83 H83 0.9500 . ?
C84 C85 1.38(2) . ?
C84 H84 0.9500 . ?
C85 C86 1.42(2) . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9800 . ?
N9 C91 1.329(19) . ?
N9 C95 1.40(2) . ?
C91 C92 1.339(19) . ?
C92 C93 1.35(2) . ?
C92 H92 0.9500 . ?
C93 C94 1.38(2) . ?
C93 H93 0.9500 . ?
C94 C95 1.32(2) . ?
C94 H94 0.9500 . ?
C95 C96 1.491(19) . ?
C96 H96A 0.9800 . ?
C96 H96B 0.9800 . ?
C96 H96C 0.9800 . ?
N9A C91A 1.339(19) . ?
N9A C95A 1.35(2) . ?
C91A C92A 1.329(19) . ?
C92A C93A 1.40(2) . ?
C92A H92A 0.9500 . ?
C93A C94A 1.32(2) . ?
C93A H93A 0.9500 . ?
C94A C95A 1.38(2) . ?
C94A H94A 0.9500 . ?
C95A C96A 1.525(18) . ?
C96A H96D 0.9800 . ?
C96A H96E 0.9800 . ?
C96A H96F 0.9800 . ?
C101 C102 1.43(2) . ?
C102 C103 1.33(2) . ?
C102 H102 0.9500 . ?
C103 C104 1.36(2) . ?
C103 H103 0.9500 . ?
C104 C105 1.45(2) . ?
C104 H104 0.9500 . ?
C105 C106 1.41(2) . ?
C106 H10D 0.9800 . ?
C106 H10E 0.9800 . ?
C106 H10F 0.9800 . ?
C111 C112 1.36(2) . ?
C112 C113 1.38(3) . ?
C112 H112 0.9500 . ?
C113 C114 1.37(3) . ?
C113 H113 0.9500 . ?
C114 C115 1.36(3) . ?
C114 H114 0.9500 . ?
C115 C116 1.45(3) . ?
C116 H11E 0.9800 . ?
C116 H11F 0.9800 . ?
C116 H11G 0.9800 . ?
C121 C122 1.389(19) . ?
C122 C123 1.38(2) . ?
C122 H122 0.9500 . ?
C123 C124 1.34(2) . ?
C123 H123 0.9500 . ?
C124 C125 1.40(2) . ?
C124 H124 0.9500 . ?
C125 C126 1.47(2) . ?
C126 H12F 0.9800 . ?
C126 H12G 0.9800 . ?
C126 H12H 0.9800 . ?

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
As8 Ag1 As7 107.90(6) . . ?
As8 Ag1 As9 109.00(6) . . ?
As7 Ag1 As9 111.09(6) . . ?
As8 Ag1 As6 111.67(6) . . ?
As7 Ag1 As6 108.78(6) . . ?
As9 Ag1 As6 108.42(6) . . ?
As8 Ag1 Ag5 71.42(9) . . ?
As7 Ag1 Ag5 177.14(9) . . ?
As9 Ag1 Ag5 71.67(8) . . ?
As6 Ag1 Ag5 69.23(8) . . ?
As8 Ag1 Ag3 69.81(5) . . ?
As7 Ag1 Ag3 71.34(5) . . ?
As9 Ag1 Ag3 70.03(5) . . ?
As6 Ag1 Ag3 178.26(6) . . ?
Ag5 Ag1 Ag3 110.72(8) . . ?
As8 Ag1 Ag4 178.47(6) . . ?
As7 Ag1 Ag4 72.35(6) . . ?
As9 Ag1 Ag4 69.58(5) . . ?
As6 Ag1 Ag4 69.53(6) . . ?
Ag5 Ag1 Ag4 108.41(9) . . ?
Ag3 Ag1 Ag4 108.98(5) . . ?
As8 Ag1 Ag2 70.61(5) . . ?
As7 Ag1 Ag2 71.14(5) . . ?
As9 Ag1 Ag2 177.65(6) . . ?
As6 Ag1 Ag2 69.84(5) . . ?
Ag5 Ag1 Ag2 106.09(8) . . ?
Ag3 Ag1 Ag2 111.73(5) . . ?
Ag4 Ag1 Ag2 110.84(5) . . ?
N1 Ag2 N7 121.9(5) . . ?
N1 Ag2 N4 119.3(5) . . ?
N7 Ag2 N4 116.5(4) . . ?
N1 Ag2 Ag1 96.0(3) . . ?
N7 Ag2 Ag1 94.5(3) . . ?
N4 Ag2 Ag1 94.8(3) . . ?
N10 Ag3 N8 120.6(5) . . ?
N10 Ag3 N5 118.8(4) . . ?
N8 Ag3 N5 117.7(4) . . ?
N10 Ag3 Ag1 95.7(4) . . ?
N8 Ag3 Ag1 97.0(3) . . ?
N5 Ag3 Ag1 94.3(3) . . ?
N11 Ag4 N6 119.8(5) . . ?
N11 Ag4 N2 123.6(5) . . ?
N6 Ag4 N2 114.0(5) . . ?
N11 Ag4 Ag1 97.6(4) . . ?
N6 Ag4 Ag1 93.7(4) . . ?
N2 Ag4 Ag1 94.9(4) . . ?
C92A Ag5 N3 122.3(5) . . ?
N9 Ag5 N3 122.3(5) . . ?
C92A Ag5 N12 114.8(5) . . ?
N9 Ag5 N12 114.8(5) . . ?
N3 Ag5 N12 117.6(5) . . ?
C92A Ag5 Ag1 100.1(4) . . ?
N9 Ag5 Ag1 100.1(4) . . ?
N3 Ag5 Ag1 97.3(4) . . ?
N12 Ag5 Ag1 95.8(3) . . ?
C92A Ag5 As6 94.8(4) . . ?
N9 Ag5 As6 94.8(4) . . ?
N3 Ag5 As6 57.1(4) . . ?
N12 Ag5 As6 140.4(4) . . ?
Ag1 Ag5 As6 51.38(7) . . ?
C31 As6 C21 101.1(8) . . ?
C31 As6 C11 103.9(7) . . ?
C21 As6 C11 103.1(7) . . ?
C31 As6 Ag1 114.2(6) . . ?
C21 As6 Ag1 116.5(5) . . ?
C11 As6 Ag1 116.1(5) . . ?
C31 As6 Ag5 71.8(7) . . ?
C21 As6 Ag5 166.9(5) . . ?
C11 As6 Ag5 89.4(4) . . ?
Ag1 As6 Ag5 59.40(8) . . ?
C51 As7 C61 102.6(7) . . ?
C51 As7 C41 101.9(7) . . ?
C61 As7 C41 103.6(7) . . ?
C51 As7 Ag1 116.4(5) . . ?
C61 As7 Ag1 113.8(5) . . ?
C41 As7 Ag1 116.5(5) . . ?
C81 As8 C71 101.5(6) . . ?
C81 As8 C91A 102.9(7) . . ?
C71 As8 C91A 102.8(6) . . ?
C81 As8 C91 102.9(7) . . ?
C71 As8 C91 102.8(6) . . ?
C81 As8 Ag1 117.8(5) . . ?
C71 As8 Ag1 116.3(4) . . ?
C91A As8 Ag1 113.4(5) . . ?
C91 As8 Ag1 113.4(5) . . ?
C101 As9 C121 103.5(6) . . ?
C101 As9 C111 100.8(7) . . ?
C121 As9 C111 103.7(7) . . ?
C101 As9 Ag1 114.2(5) . . ?
C121 As9 Ag1 114.8(4) . . ?
C111 As9 Ag1 117.9(5) . . ?
C15 N1 C11 117.4(14) . . ?
C15 N1 Ag2 122.3(12) . . ?
C11 N1 Ag2 120.2(10) . . ?
C21 N2 C25 117.7(16) . . ?
C21 N2 Ag4 119.2(11) . . ?
C25 N2 Ag4 122.9(14) . . ?
C31 N3 C35 117.5(19) . . ?
C31 N3 Ag5 118.4(12) . . ?
C35 N3 Ag5 123.9(16) . . ?
C41 N4 C45 117.3(14) . . ?
C41 N4 Ag2 122.1(10) . . ?
C45 N4 Ag2 120.6(11) . . ?
C51 N5 C55 121.1(15) . . ?
C51 N5 Ag3 119.1(11) . . ?
C55 N5 Ag3 119.8(12) . . ?
C61 N6 C65 118.2(17) . . ?
C61 N6 Ag4 122.0(12) . . ?
C65 N6 Ag4 119.5(14) . . ?
C71 N7 C75 116.5(12) . . ?
C71 N7 Ag2 123.1(10) . . ?
C75 N7 Ag2 120.4(10) . . ?
C81 N8 C85 118.4(14) . . ?
C81 N8 Ag3 118.9(10) . . ?
C85 N8 Ag3 122.6(11) . . ?
C101 N10 C105 117.6(15) . . ?
C101 N10 Ag3 120.0(10) . . ?
C105 N10 Ag3 122.4(12) . . ?
C111 N11 C115 116.6(19) . . ?
C111 N11 Ag4 120.6(12) . . ?
C115 N11 Ag4 122.7(16) . . ?
C121 N12 C125 118.4(14) . . ?
C121 N12 Ag5 118.1(10) . . ?
C125 N12 Ag5 123.3(12) . . ?
N1 C11 C12 122.1(15) . . ?
N1 C11 As6 113.6(11) . . ?
C12 C11 As6 124.3(13) . . ?
C13 C12 C11 117.9(17) . . ?
C13 C12 H12 121.1 . . ?
C11 C12 H12 121.1 . . ?
C14 C13 C12 121.2(18) . . ?
C14 C13 H13 119.4 . . ?
C12 C13 H13 119.4 . . ?
C13 C14 C15 119.5(17) . . ?
C13 C14 H14 120.2 . . ?
C15 C14 H14 120.2 . . ?
N1 C15 C14 121.8(17) . . ?
N1 C15 C16 117.6(16) . . ?
C14 C15 C16 120.3(17) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N2 C21 C22 122.5(17) . . ?
N2 C21 As6 113.7(12) . . ?
C22 C21 As6 123.8(15) . . ?
C23 C22 C21 118(2) . . ?
C23 C22 H22 120.9 . . ?
C21 C22 H22 120.9 . . ?
C24 C23 C22 121(2) . . ?
C24 C23 H23 119.5 . . ?
C22 C23 H23 119.5 . . ?
C23 C24 C25 122(2) . . ?
C23 C24 H24 119.2 . . ?
C25 C24 H24 119.2 . . ?
N2 C25 C24 119(2) . . ?
N2 C25 C26 116(2) . . ?
C24 C25 C26 125(2) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N3 C31 C32 122.7(19) . . ?
N3 C31 As6 112.6(14) . . ?
C32 C31 As6 124.8(17) . . ?
C33 C32 C31 120(2) . . ?
C33 C32 H32 120.1 . . ?
C31 C32 H32 120.1 . . ?
C34 C33 C32 115(2) . . ?
C34 C33 H33 122.4 . . ?
C32 C33 H33 122.4 . . ?
C35 C34 C33 124(2) . . ?
C35 C34 H34 118.0 . . ?
C33 C34 H34 118.0 . . ?
C34 C35 C36 124(3) . . ?
C34 C35 N3 121(2) . . ?
C36 C35 N3 115(2) . . ?
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 . . ?
N4 C41 C42 125.0(15) . . ?
N4 C41 As7 113.1(11) . . ?
C42 C41 As7 121.8(14) . . ?
C43 C42 C41 115.5(18) . . ?
C43 C42 H42 122.3 . . ?
C41 C42 H42 122.3 . . ?
C44 C43 C42 118.5(19) . . ?
C44 C43 H43 120.7 . . ?
C42 C43 H43 120.7 . . ?
C43 C44 C45 126(2) . . ?
C43 C44 H44 117.2 . . ?
C45 C44 H44 117.2 . . ?
C44 C45 N4 117.7(18) . . ?
C44 C45 C46 125.8(18) . . ?
N4 C45 C46 116.0(16) . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
N5 C51 C52 119.4(17) . . ?
N5 C51 As7 115.5(13) . . ?
C52 C51 As7 125.0(15) . . ?
C53 C52 C51 121(2) . . ?
C53 C52 H52 119.5 . . ?
C51 C52 H52 119.5 . . ?
C52 C53 C54 118(2) . . ?
C52 C53 H53 120.9 . . ?
C54 C53 H53 120.9 . . ?
C55 C54 C53 120.8(19) . . ?
C55 C54 H54 119.6 . . ?
C53 C54 H54 119.6 . . ?
N5 C55 C54 119.5(17) . . ?
N5 C55 C56 119.4(17) . . ?
C54 C55 C56 121.1(19) . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
N6 C61 C62 122.4(17) . . ?
N6 C61 As7 115.5(13) . . ?
C62 C61 As7 122.1(14) . . ?
C63 C62 C61 119.6(19) . . ?
C63 C62 H62 120.2 . . ?
C61 C62 H62 120.2 . . ?
C64 C63 C62 119(2) . . ?
C64 C63 H63 120.5 . . ?
C62 C63 H63 120.5 . . ?
C63 C64 C65 123(2) . . ?
C63 C64 H64 118.5 . . ?
C65 C64 H64 118.5 . . ?
C64 C65 N6 117.6(19) . . ?
C64 C65 C66 127(2) . . ?
N6 C65 C66 115(2) . . ?
C65 C66 H66A 109.5 . . ?
C65 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
C65 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
N7 C71 C72 125.3(15) . . ?
N7 C71 As8 111.5(10) . . ?
C72 C71 As8 123.2(13) . . ?
C71 C72 C73 116.6(17) . . ?
C71 C72 H72 121.7 . . ?
C73 C72 H72 121.7 . . ?
C74 C73 C72 120.5(18) . . ?
C74 C73 H73 119.8 . . ?
C72 C73 H73 119.8 . . ?
C73 C74 C75 120.1(17) . . ?
C73 C74 H74 120.0 . . ?
C75 C74 H74 120.0 . . ?
N7 C75 C74 121.0(15) . . ?
N7 C75 C76 117.1(14) . . ?
C74 C75 C76 121.9(16) . . ?
C75 C76 H76A 109.5 . . ?
C75 C76 H76B 109.5 . . ?
H76A C76 H76B 109.5 . . ?
C75 C76 H76C 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
N8 C81 C82 123.1(15) . . ?
N8 C81 As8 114.3(11) . . ?
C82 C81 As8 122.6(13) . . ?
C83 C82 C81 119.0(18) . . ?
C83 C82 H82 120.5 . . ?
C81 C82 H82 120.5 . . ?
C82 C83 C84 118.0(19) . . ?
C82 C83 H83 121.0 . . ?
C84 C83 H83 121.0 . . ?
C85 C84 C83 121.1(19) . . ?
C85 C84 H84 119.4 . . ?
C83 C84 H84 119.4 . . ?
N8 C85 C84 120.3(17) . . ?
N8 C85 C86 118.0(16) . . ?
C84 C85 C86 121.6(18) . . ?
C85 C86 H86A 109.5 . . ?
C85 C86 H86B 109.5 . . ?
H86A C86 H86B 109.5 . . ?
C85 C86 H86C 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
C91 N9 C95 117.7(15) . . ?
C91 N9 Ag5 116.0(10) . . ?
C95 N9 Ag5 126.3(13) . . ?
N9 C91 C92 125.1(15) . . ?
N9 C91 As8 116.9(12) . . ?
C92 C91 As8 118.0(13) . . ?
C91 C92 C93 116.6(17) . . ?
C91 C92 H92 121.7 . . ?
C93 C92 H92 121.7 . . ?
C92 C93 C94 120.0(19) . . ?
C92 C93 H93 120.0 . . ?
C94 C93 H93 120.0 . . ?
C95 C94 C93 122.1(18) . . ?
C95 C94 H94 119.0 . . ?
C93 C94 H94 119.0 . . ?
C94 C95 N9 118.4(18) . . ?
C94 C95 C96 127(2) . . ?
N9 C95 C96 115(2) . . ?
C95 C96 H96A 109.5 . . ?
C95 C96 H96B 109.5 . . ?
H96A C96 H96B 109.5 . . ?
C95 C96 H96C 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?
C91A N9A C95A 116.6(17) . . ?
C92A C91A N9A 125.1(15) . . ?
C92A C91A As8 116.9(12) . . ?
N9A C91A As8 118.0(13) . . ?
C91A C92A C93A 117.7(15) . . ?
C91A C92A Ag5 116.0(10) . . ?
C93A C92A Ag5 126.3(13) . . ?
C91A C92A H92A 121.1 . . ?
C93A C92A H92A 121.1 . . ?
Ag5 C92A H92A 5.7 . . ?
C94A C93A C92A 118.4(18) . . ?
C94A C93A H93A 120.8 . . ?
C92A C93A H93A 120.8 . . ?
C93A C94A C95A 122.1(18) . . ?
C93A C94A H94A 119.0 . . ?
C95A C94A H94A 119.0 . . ?
N9A C95A C94A 120.0(19) . . ?
N9A C95A C96A 114(2) . . ?
C94A C95A C96A 124(2) . . ?
C95A C96A H96D 109.5 . . ?
C95A C96A H96E 109.5 . . ?
H96D C96A H96E 109.5 . . ?
C95A C96A H96F 109.5 . . ?
H96D C96A H96F 109.5 . . ?
H96E C96A H96F 109.5 . . ?
N10 C101 C102 123.8(16) . . ?
N10 C101 As9 114.8(11) . . ?
C102 C101 As9 121.5(14) . . ?
C103 C102 C101 120.1(18) . . ?
C103 C102 H102 120.0 . . ?
C101 C102 H102 120.0 . . ?
C102 C103 C104 118(2) . . ?
C102 C103 H103 121.1 . . ?
C104 C103 H103 121.1 . . ?
C103 C104 C105 121.7(19) . . ?
C103 C104 H104 119.2 . . ?
C105 C104 H104 119.2 . . ?
N10 C105 C106 117.4(16) . . ?
N10 C105 C104 119.1(17) . . ?
C106 C105 C104 123.5(17) . . ?
C105 C106 H10D 109.5 . . ?
C105 C106 H10E 109.5 . . ?
H10D C106 H10E 109.5 . . ?
C105 C106 H10F 109.5 . . ?
H10D C106 H10F 109.5 . . ?
H10E C106 H10F 109.5 . . ?
N11 C111 C112 126.3(18) . . ?
N11 C111 As9 113.2(13) . . ?
C112 C111 As9 120.3(15) . . ?
C111 C112 C113 118(2) . . ?
C111 C112 H112 121.1 . . ?
C113 C112 H112 121.1 . . ?
C114 C113 C112 116(2) . . ?
C114 C113 H113 122.1 . . ?
C112 C113 H113 122.1 . . ?
C115 C114 C113 123(2) . . ?
C115 C114 H114 118.4 . . ?
C113 C114 H114 118.4 . . ?
N11 C115 C114 120(2) . . ?
N11 C115 C116 118(2) . . ?
C114 C115 C116 122(2) . . ?
C115 C116 H11E 109.5 . . ?
C115 C116 H11F 109.5 . . ?
H11E C116 H11F 109.5 . . ?
C115 C116 H11G 109.5 . . ?
H11E C116 H11G 109.5 . . ?
H11F C116 H11G 109.5 . . ?
N12 C121 C122 124.6(14) . . ?
N12 C121 As9 113.2(10) . . ?
C122 C121 As9 122.2(12) . . ?
C123 C122 C121 116.2(16) . . ?
C123 C122 H122 121.9 . . ?
C121 C122 H122 121.9 . . ?
C124 C123 C122 119.7(18) . . ?
C124 C123 H123 120.2 . . ?
C122 C123 H123 120.2 . . ?
C123 C124 C125 121.8(19) . . ?
C123 C124 H124 119.1 . . ?
C125 C124 H124 119.1 . . ?
N12 C125 C124 119.1(17) . . ?
N12 C125 C126 119.1(17) . . ?
C124 C125 C126 121.6(18) . . ?
C125 C126 H12F 109.5 . . ?
C125 C126 H12G 109.5 . . ?
H12F C126 H12G 109.5 . . ?
C125 C126 H12H 109.5 . . ?
H12F C126 H12H 109.5 . . ?
H12G C126 H12H 109.5 . . ?


####################################################################### 
# 
# 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_6
_database_code_depnum_ccdc_archive 'CCDC 2039595'
loop_
_audit_author_name
_audit_author_address
'Andrew Bond'
;University of Cambridge
United Kingdom
;
_audit_update_record             
;
2020-10-20 deposited with the CCDC.	2020-11-26 downloaded from the CCDC.
;
#===============================================================================
_audit_creation_method           SHELXL-2018/1

#-------------------------------------------------------------------------------
# Inserted by local software: cifUpdate ver. 3.1  (Andrew D. Bond, March 2019)
#-------------------------------------------------------------------------------
_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_NiBr2As(III)
_cambridge_data_id               DW_B1_0288
#-------------------------------------------------------------------------------

_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C18 H18 As Br2 N3 Ni'
_chemical_formula_sum            'C18 H18 As Br2 N3 Ni'
_chemical_formula_weight         569.80

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'
Ni Ni -3.0029 0.5091 '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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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'

_cell_length_a                   8.2096(3)
_cell_length_b                   8.5804(3)
_cell_length_c                   15.8305(5)
_cell_angle_alpha                100.351(2)
_cell_angle_beta                 93.784(2)
_cell_angle_gamma                114.9694(15)
_cell_volume                     981.79(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    180(2)
_cell_measurement_reflns_used    4761
_cell_measurement_theta_min      2.87
_cell_measurement_theta_max      66.55

_exptl_crystal_description       plate
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.927
_exptl_crystal_F_000             556
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.130
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.010
_exptl_absorpt_coefficient_mu    8.107
_shelx_estimated_absorpt_T_min   0.419
_shelx_estimated_absorpt_T_max   0.923
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5763
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_process_details   'SADABS (Bruker, 2014)'

_diffrn_ambient_temperature      180(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Incoatec I\mS Cu microsource'
_diffrn_measurement_device_type  'Bruker D8-QUEST PHOTON-100'
_diffrn_measurement_method       'ω and φ-scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            11093
_diffrn_reflns_av_unetI/netI     0.0507
_diffrn_reflns_av_R_equivalents  0.0527
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.874
_diffrn_reflns_theta_max         66.844
_diffrn_reflns_theta_full        66.844
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             3463
_reflns_number_gt                2687
_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       'APEX3 (Bruker, 2016)'
_computing_cell_refinement       'SAINT (Bruker, 2016)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2015)'
_computing_molecular_graphics    'Mercury (Macrae et al., 2008)'
_computing_publication_material  SHELXL

_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)+(0.0253P)²+0.1532P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3463
_refine_ls_number_parameters     229
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0520
_refine_ls_R_factor_gt           0.0332
_refine_ls_wR_factor_ref         0.0681
_refine_ls_wR_factor_gt          0.0616
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_restrained_S_all      1.031
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.443
_refine_diff_density_min         -0.478
_refine_diff_density_rms         0.105

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
As1 As 0.71657(6) 0.57982(6) 0.21365(3) 0.02103(12) Uani 1 1 d . . . . .
Br1 Br 0.03257(6) 0.19946(6) 0.08826(3) 0.02686(13) Uani 1 1 d . . . . .
Br2 Br 0.18352(7) 0.56454(7) 0.33775(3) 0.03538(14) Uani 1 1 d . . . . .
Ni1 Ni 0.24055(9) 0.42189(9) 0.21020(4) 0.01887(17) Uani 1 1 d . . . . .
N1 N 0.7206(5) 0.8545(5) 0.3425(2) 0.0269(8) Uani 1 1 d . . . . .
N2 N 0.3835(4) 0.2874(4) 0.2337(2) 0.0208(8) Uani 1 1 d . . . . .
N3 N 0.3872(4) 0.6017(4) 0.1448(2) 0.0165(7) Uani 1 1 d . . . . .
C1 C 0.6959(6) 0.6881(6) 0.3310(3) 0.0244(10) Uani 1 1 d . . . . .
C2 C 0.6855(7) 0.6032(7) 0.3977(3) 0.0439(14) Uani 1 1 d . . . . .
H2A H 0.671959 0.485517 0.387061 0.053 Uiso 1 1 calc R U . . .
C3 C 0.6952(8) 0.6946(8) 0.4806(3) 0.0578(18) Uani 1 1 d . . . . .
H3A H 0.686765 0.639721 0.528293 0.069 Uiso 1 1 calc R U . . .
C4 C 0.7169(8) 0.8617(9) 0.4933(3) 0.0569(17) Uani 1 1 d . . . . .
H4A H 0.721885 0.924801 0.550018 0.068 Uiso 1 1 calc R U . . .
C5 C 0.7319(7) 0.9422(7) 0.4238(3) 0.0373(12) Uani 1 1 d . . . . .
C6 C 0.7676(9) 1.1346(8) 0.4361(4) 0.0615(18) Uani 1 1 d . . . . .
H6A H 0.822712 1.180846 0.387422 0.092 Uiso 1 1 calc R U . . .
H6B H 0.850581 1.203844 0.490704 0.092 Uiso 1 1 calc R U . . .
H6C H 0.652417 1.142987 0.438071 0.092 Uiso 1 1 calc R U . . .
C7 C 0.5566(6) 0.3372(5) 0.2168(3) 0.0212(9) Uani 1 1 d . . . . .
C8 C 0.6396(7) 0.2265(6) 0.2137(3) 0.0304(11) Uani 1 1 d . . . . .
H8A H 0.757587 0.261528 0.198023 0.036 Uiso 1 1 calc R U . . .
C9 C 0.5489(7) 0.0636(6) 0.2337(3) 0.0379(12) Uani 1 1 d . . . . .
H9A H 0.602476 -0.015722 0.231135 0.046 Uiso 1 1 calc R U . . .
C10 C 0.3809(7) 0.0197(6) 0.2571(3) 0.0344(12) Uani 1 1 d . . . . .
H10A H 0.320027 -0.088256 0.274465 0.041 Uiso 1 1 calc R U . . .
C11 C 0.2984(6) 0.1298(6) 0.2559(3) 0.0252(10) Uani 1 1 d . . . . .
C12 C 0.1092(6) 0.0765(6) 0.2779(3) 0.0387(13) Uani 1 1 d . . . . .
H12A H 0.100572 0.180603 0.310283 0.058 Uiso 1 1 calc R U . . .
H12B H 0.083301 -0.011055 0.313481 0.058 Uiso 1 1 calc R U . . .
H12C H 0.020655 0.025145 0.224072 0.058 Uiso 1 1 calc R U . . .
C13 C 0.5640(5) 0.6411(5) 0.1390(2) 0.0177(9) Uani 1 1 d . . . . .
C14 C 0.6528(6) 0.7323(6) 0.0794(3) 0.0235(10) Uani 1 1 d . . . . .
H14A H 0.776229 0.757298 0.076198 0.028 Uiso 1 1 calc R U . . .
C15 C 0.5605(6) 0.7869(6) 0.0246(3) 0.0257(10) Uani 1 1 d . . . . .
H15A H 0.617739 0.845780 -0.018321 0.031 Uiso 1 1 calc R U . . .
C16 C 0.3835(6) 0.7543(6) 0.0332(3) 0.0250(10) Uani 1 1 d . . . . .
H16A H 0.318227 0.792537 -0.003156 0.030 Uiso 1 1 calc R U . . .
C17 C 0.3016(5) 0.6657(5) 0.0950(2) 0.0199(9) Uani 1 1 d . . . . .
C18 C 0.1126(5) 0.6382(6) 0.1080(3) 0.0256(10) Uani 1 1 d . . . . .
H18A H 0.104460 0.652726 0.170181 0.038 Uiso 1 1 calc R U . . .
H18B H 0.024907 0.518838 0.076784 0.038 Uiso 1 1 calc R U . . .
H18C H 0.085168 0.725148 0.085536 0.038 Uiso 1 1 calc R U . . .


_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
As1 C7 1.949(4) . ?
As1 C13 1.957(4) . ?
As1 C1 1.975(4) . ?
Br1 Ni1 2.4029(8) . ?
Br2 Ni1 2.3484(8) . ?
Ni1 N3 2.018(3) . ?
Ni1 N2 2.022(4) . ?
N1 C1 1.330(6) . ?
N1 C5 1.345(6) . ?
N2 C11 1.358(5) . ?
N2 C7 1.360(5) . ?
N3 C17 1.351(5) . ?
N3 C13 1.358(5) . ?
C1 C2 1.373(6) . ?
C2 C3 1.382(7) . ?
C2 H2A 0.9500 . ?
C3 C4 1.343(9) . ?
C3 H3A 0.9500 . ?
C4 C5 1.386(7) . ?
C4 H4A 0.9500 . ?
C5 C6 1.522(8) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 C8 1.380(6) . ?
C8 C9 1.386(7) . ?
C8 H8A 0.9500 . ?
C9 C10 1.364(7) . ?
C9 H9A 0.9500 . ?
C10 C11 1.377(6) . ?
C10 H10A 0.9500 . ?
C11 C12 1.507(6) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.381(5) . ?
C14 C15 1.380(6) . ?
C14 H14A 0.9500 . ?
C15 C16 1.380(6) . ?
C15 H15A 0.9500 . ?
C16 C17 1.381(5) . ?
C16 H16A 0.9500 . ?
C17 C18 1.502(6) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?

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
C7 As1 C13 103.09(17) . . ?
C7 As1 C1 96.02(17) . . ?
C13 As1 C1 102.01(17) . . ?
N3 Ni1 N2 107.07(13) . . ?
N3 Ni1 Br2 109.83(9) . . ?
N2 Ni1 Br2 112.97(10) . . ?
N3 Ni1 Br1 98.34(9) . . ?
N2 Ni1 Br1 95.76(10) . . ?
Br2 Ni1 Br1 130.23(3) . . ?
C1 N1 C5 117.8(4) . . ?
C11 N2 C7 117.9(4) . . ?
C11 N2 Ni1 119.5(3) . . ?
C7 N2 Ni1 122.0(3) . . ?
C17 N3 C13 118.3(3) . . ?
C17 N3 Ni1 119.2(3) . . ?
C13 N3 Ni1 121.8(3) . . ?
N1 C1 C2 123.6(4) . . ?
N1 C1 As1 115.3(3) . . ?
C2 C1 As1 120.3(4) . . ?
C1 C2 C3 117.8(5) . . ?
C1 C2 H2A 121.1 . . ?
C3 C2 H2A 121.1 . . ?
C4 C3 C2 119.4(5) . . ?
C4 C3 H3A 120.3 . . ?
C2 C3 H3A 120.3 . . ?
C3 C4 C5 120.2(5) . . ?
C3 C4 H4A 119.9 . . ?
C5 C4 H4A 119.9 . . ?
N1 C5 C4 121.2(5) . . ?
N1 C5 C6 116.9(4) . . ?
C4 C5 C6 121.9(5) . . ?
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 122.1(4) . . ?
N2 C7 As1 122.3(3) . . ?
C8 C7 As1 115.0(3) . . ?
C7 C8 C9 119.2(4) . . ?
C7 C8 H8A 120.4 . . ?
C9 C8 H8A 120.4 . . ?
C10 C9 C8 118.4(4) . . ?
C10 C9 H9A 120.8 . . ?
C8 C9 H9A 120.8 . . ?
C9 C10 C11 120.9(4) . . ?
C9 C10 H10A 119.5 . . ?
C11 C10 H10A 119.5 . . ?
N2 C11 C10 121.1(4) . . ?
N2 C11 C12 118.3(4) . . ?
C10 C11 C12 120.6(4) . . ?
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 121.9(4) . . ?
N3 C13 As1 124.1(3) . . ?
C14 C13 As1 114.0(3) . . ?
C15 C14 C13 119.3(4) . . ?
C15 C14 H14A 120.3 . . ?
C13 C14 H14A 120.3 . . ?
C14 C15 C16 118.8(4) . . ?
C14 C15 H15A 120.6 . . ?
C16 C15 H15A 120.6 . . ?
C15 C16 C17 119.7(4) . . ?
C15 C16 H16A 120.1 . . ?
C17 C16 H16A 120.1 . . ?
N3 C17 C16 121.7(4) . . ?
N3 C17 C18 118.3(3) . . ?
C16 C17 C18 120.0(4) . . ?
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 . . ?

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
C5 N1 C1 C2 -1.5(7) . . . . ?
C5 N1 C1 As1 -171.4(3) . . . . ?
N1 C1 C2 C3 2.2(8) . . . . ?
As1 C1 C2 C3 171.7(4) . . . . ?
C1 C2 C3 C4 -0.9(9) . . . . ?
C2 C3 C4 C5 -0.9(10) . . . . ?
C1 N1 C5 C4 -0.5(7) . . . . ?
C1 N1 C5 C6 177.7(5) . . . . ?
C3 C4 C5 N1 1.7(9) . . . . ?
C3 C4 C5 C6 -176.4(6) . . . . ?
C11 N2 C7 C8 6.1(6) . . . . ?
Ni1 N2 C7 C8 -164.9(3) . . . . ?
C11 N2 C7 As1 -163.9(3) . . . . ?
Ni1 N2 C7 As1 25.0(4) . . . . ?
N2 C7 C8 C9 -4.1(7) . . . . ?
As1 C7 C8 C9 166.6(3) . . . . ?
C7 C8 C9 C10 -1.0(7) . . . . ?
C8 C9 C10 C11 3.9(7) . . . . ?
C7 N2 C11 C10 -3.1(6) . . . . ?
Ni1 N2 C11 C10 168.2(3) . . . . ?
C7 N2 C11 C12 177.9(4) . . . . ?
Ni1 N2 C11 C12 -10.8(5) . . . . ?
C9 C10 C11 N2 -1.8(7) . . . . ?
C9 C10 C11 C12 177.1(4) . . . . ?
C17 N3 C13 C14 -5.0(6) . . . . ?
Ni1 N3 C13 C14 165.2(3) . . . . ?
C17 N3 C13 As1 173.9(3) . . . . ?
Ni1 N3 C13 As1 -15.9(4) . . . . ?
N3 C13 C14 C15 0.7(6) . . . . ?
As1 C13 C14 C15 -178.3(3) . . . . ?
C13 C14 C15 C16 2.4(6) . . . . ?
C14 C15 C16 C17 -1.1(7) . . . . ?
C13 N3 C17 C16 6.4(6) . . . . ?
Ni1 N3 C17 C16 -164.1(3) . . . . ?
C13 N3 C17 C18 -173.8(4) . . . . ?
Ni1 N3 C17 C18 15.7(5) . . . . ?
C15 C16 C17 N3 -3.4(6) . . . . ?
C15 C16 C17 C18 176.8(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_1A_O
_database_code_depnum_ccdc_archive 'CCDC 2039601'
loop_
_audit_author_name
_audit_author_address
'Andrew Bond'
;University of Cambridge
United Kingdom
;
_audit_update_record             
;
2020-10-20 deposited with the CCDC.	2020-11-26 downloaded from the CCDC.
;
#===============================================================================
_audit_creation_method           SHELXL-2018/1

#-------------------------------------------------------------------------------
# Inserted by local software: cifUpdate ver. 3.1  (Andrew D. Bond, March 2019)
#-------------------------------------------------------------------------------
_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_OAs(V)
_cambridge_data_id               DW_B1_0289
#-------------------------------------------------------------------------------

_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C18 H18 As N3 O'
_chemical_formula_sum            'C18 H18 As N3 O'
_chemical_formula_weight         367.27

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'
As As -0.9300 1.0051 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   13.4062(4)
_cell_length_b                   8.7464(2)
_cell_length_c                   14.4800(5)
_cell_angle_alpha                90
_cell_angle_beta                 94.315(2)
_cell_angle_gamma                90
_cell_volume                     1693.05(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    180(2)
_cell_measurement_reflns_used    4399
_cell_measurement_theta_min      4.33
_cell_measurement_theta_max      66.54

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.441
_exptl_crystal_F_000             752
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    2.774
_shelx_estimated_absorpt_T_min   0.681
_shelx_estimated_absorpt_T_max   0.874
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6225
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_process_details   'SADABS (Bruker, 2014)'

_diffrn_ambient_temperature      180(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Incoatec I\mS Cu microsource'
_diffrn_measurement_device_type  'Bruker D8-QUEST PHOTON-100'
_diffrn_measurement_method       'ω and φ-scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            10868
_diffrn_reflns_av_unetI/netI     0.0509
_diffrn_reflns_av_R_equivalents  0.0557
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         4.335
_diffrn_reflns_theta_max         66.637
_diffrn_reflns_theta_full        66.637
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             2976
_reflns_number_gt                2326
_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       'APEX3 (Bruker, 2016)'
_computing_cell_refinement       'SAINT (Bruker, 2016)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2015)'
_computing_molecular_graphics    'Mercury (Macrae et al., 2008)'
_computing_publication_material  SHELXL

_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)+(0.0253P)²+0.7372P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2976
_refine_ls_number_parameters     211
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0543
_refine_ls_R_factor_gt           0.0347
_refine_ls_wR_factor_ref         0.0726
_refine_ls_wR_factor_gt          0.0665
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_restrained_S_all      1.044
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.353
_refine_diff_density_min         -0.322
_refine_diff_density_rms         0.072

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
As1 As 0.22385(2) 0.40286(3) 0.54802(2) 0.01921(10) Uani 1 1 d . . . . .
O1 O 0.11986(15) 0.3064(2) 0.55609(16) 0.0302(5) Uani 1 1 d . . . . .
N1 N 0.36941(18) 0.2740(3) 0.66966(18) 0.0247(6) Uani 1 1 d . . . . .
N2 N 0.24899(19) 0.2665(3) 0.37817(17) 0.0239(6) Uani 1 1 d . . . . .
N3 N 0.28538(18) 0.7014(3) 0.52323(18) 0.0225(6) Uani 1 1 d . . . . .
C1 C 0.3132(2) 0.4002(4) 0.6600(2) 0.0213(6) Uani 1 1 d . . . . .
C2 C 0.3136(2) 0.5172(4) 0.7237(2) 0.0270(7) Uani 1 1 d . . . . .
H2A H 0.270617 0.602985 0.714072 0.032 Uiso 1 1 calc R U . . .
C3 C 0.3786(3) 0.5058(4) 0.8022(2) 0.0322(8) Uani 1 1 d . . . . .
H3A H 0.381426 0.583933 0.847880 0.039 Uiso 1 1 calc R U . . .
C4 C 0.4390(2) 0.3791(4) 0.8128(2) 0.0318(8) Uani 1 1 d . . . . .
H4A H 0.485624 0.370415 0.865288 0.038 Uiso 1 1 calc R U . . .
C5 C 0.4317(2) 0.2636(4) 0.7466(2) 0.0285(7) Uani 1 1 d . . . . .
C6 C 0.4918(3) 0.1185(4) 0.7597(3) 0.0445(10) Uani 1 1 d . . . . .
H6A H 0.514823 0.086128 0.700065 0.067 Uiso 1 1 calc R U . . .
H6B H 0.449903 0.038150 0.783762 0.067 Uiso 1 1 calc R U . . .
H6C H 0.549695 0.136914 0.803673 0.067 Uiso 1 1 calc R U . . .
C7 C 0.3023(2) 0.3342(3) 0.4485(2) 0.0210(7) Uani 1 1 d . . . . .
C8 C 0.4041(2) 0.3623(3) 0.4498(2) 0.0271(7) Uani 1 1 d . . . . .
H8A H 0.439292 0.407767 0.502226 0.032 Uiso 1 1 calc R U . . .
C9 C 0.4529(2) 0.3223(4) 0.3726(2) 0.0327(8) Uani 1 1 d . . . . .
H9A H 0.522351 0.342014 0.369965 0.039 Uiso 1 1 calc R U . . .
C10 C 0.3988(3) 0.2532(4) 0.2997(2) 0.0315(8) Uani 1 1 d . . . . .
H10A H 0.430885 0.225153 0.245872 0.038 Uiso 1 1 calc R U . . .
C11 C 0.2973(3) 0.2242(3) 0.3043(2) 0.0291(8) Uani 1 1 d . . . . .
C12 C 0.2360(3) 0.1456(4) 0.2277(3) 0.0482(10) Uani 1 1 d . . . . .
H12A H 0.192873 0.069002 0.254024 0.072 Uiso 1 1 calc R U . . .
H12B H 0.280371 0.095241 0.186376 0.072 Uiso 1 1 calc R U . . .
H12C H 0.194447 0.221017 0.192642 0.072 Uiso 1 1 calc R U . . .
C13 C 0.2015(2) 0.6168(3) 0.5179(2) 0.0199(6) Uani 1 1 d . . . . .
C14 C 0.1081(2) 0.6693(3) 0.4881(2) 0.0249(7) Uani 1 1 d . . . . .
H14A H 0.051455 0.603858 0.485361 0.030 Uiso 1 1 calc R U . . .
C15 C 0.0997(2) 0.8211(3) 0.4623(2) 0.0259(7) Uani 1 1 d . . . . .
H15A H 0.036462 0.862318 0.441253 0.031 Uiso 1 1 calc R U . . .
C16 C 0.1836(2) 0.9120(4) 0.4674(2) 0.0263(7) Uani 1 1 d . . . . .
H16A H 0.178878 1.016683 0.450223 0.032 Uiso 1 1 calc R U . . .
C17 C 0.2757(2) 0.8491(3) 0.4981(2) 0.0242(7) Uani 1 1 d . . . . .
C18 C 0.3702(3) 0.9428(4) 0.5038(3) 0.0408(9) Uani 1 1 d . . . . .
H18A H 0.428281 0.874661 0.510669 0.061 Uiso 1 1 calc R U . . .
H18B H 0.370758 1.011396 0.557385 0.061 Uiso 1 1 calc R U . . .
H18C H 0.372977 1.003401 0.447144 0.061 Uiso 1 1 calc R U . . .


_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
As1 O1 1.641(2) . ?
As1 C13 1.939(3) . ?
As1 C1 1.942(3) . ?
As1 C7 1.943(3) . ?
N1 C1 1.338(4) . ?
N1 C5 1.344(4) . ?
N2 C7 1.337(4) . ?
N2 C11 1.344(4) . ?
N3 C13 1.344(4) . ?
N3 C17 1.346(4) . ?
C1 C2 1.378(4) . ?
C2 C3 1.382(4) . ?
C2 H2A 0.9500 . ?
C3 C4 1.374(5) . ?
C3 H3A 0.9500 . ?
C4 C5 1.392(5) . ?
C4 H4A 0.9500 . ?
C5 C6 1.508(4) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 C8 1.385(4) . ?
C8 C9 1.383(4) . ?
C8 H8A 0.9500 . ?
C9 C10 1.375(5) . ?
C9 H9A 0.9500 . ?
C10 C11 1.390(5) . ?
C10 H10A 0.9500 . ?
C11 C12 1.497(5) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.372(4) . ?
C14 C15 1.381(4) . ?
C14 H14A 0.9500 . ?
C15 C16 1.375(4) . ?
C15 H15A 0.9500 . ?
C16 C17 1.393(4) . ?
C16 H16A 0.9500 . ?
C17 C18 1.505(4) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?

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 113.22(11) . . ?
O1 As1 C1 114.11(11) . . ?
C13 As1 C1 105.93(13) . . ?
O1 As1 C7 113.84(12) . . ?
C13 As1 C7 102.38(12) . . ?
C1 As1 C7 106.34(12) . . ?
C1 N1 C5 116.9(3) . . ?
C7 N2 C11 117.7(3) . . ?
C13 N3 C17 116.8(3) . . ?
N1 C1 C2 124.7(3) . . ?
N1 C1 As1 113.9(2) . . ?
C2 C1 As1 121.4(2) . . ?
C1 C2 C3 117.9(3) . . ?
C1 C2 H2A 121.1 . . ?
C3 C2 H2A 121.1 . . ?
C4 C3 C2 118.7(3) . . ?
C4 C3 H3A 120.7 . . ?
C2 C3 H3A 120.7 . . ?
C3 C4 C5 119.9(3) . . ?
C3 C4 H4A 120.1 . . ?
C5 C4 H4A 120.1 . . ?
N1 C5 C4 122.0(3) . . ?
N1 C5 C6 117.0(3) . . ?
C4 C5 C6 121.0(3) . . ?
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 124.0(3) . . ?
N2 C7 As1 114.4(2) . . ?
C8 C7 As1 121.5(2) . . ?
C9 C8 C7 118.0(3) . . ?
C9 C8 H8A 121.0 . . ?
C7 C8 H8A 121.0 . . ?
C10 C9 C8 118.5(3) . . ?
C10 C9 H9A 120.7 . . ?
C8 C9 H9A 120.7 . . ?
C9 C10 C11 120.3(3) . . ?
C9 C10 H10A 119.8 . . ?
C11 C10 H10A 119.8 . . ?
N2 C11 C10 121.4(3) . . ?
N2 C11 C12 116.4(3) . . ?
C10 C11 C12 122.2(3) . . ?
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 125.0(3) . . ?
N3 C13 As1 113.8(2) . . ?
C14 C13 As1 121.1(2) . . ?
C13 C14 C15 117.5(3) . . ?
C13 C14 H14A 121.3 . . ?
C15 C14 H14A 121.3 . . ?
C16 C15 C14 119.4(3) . . ?
C16 C15 H15A 120.3 . . ?
C14 C15 H15A 120.3 . . ?
C15 C16 C17 119.4(3) . . ?
C15 C16 H16A 120.3 . . ?
C17 C16 H16A 120.3 . . ?
N3 C17 C16 122.0(3) . . ?
N3 C17 C18 116.4(3) . . ?
C16 C17 C18 121.6(3) . . ?
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 . . ?

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
C5 N1 C1 C2 -1.3(4) . . . . ?
C5 N1 C1 As1 -178.8(2) . . . . ?
N1 C1 C2 C3 1.9(5) . . . . ?
As1 C1 C2 C3 179.2(2) . . . . ?
C1 C2 C3 C4 -0.1(5) . . . . ?
C2 C3 C4 C5 -1.9(5) . . . . ?
C1 N1 C5 C4 -0.9(4) . . . . ?
C1 N1 C5 C6 177.4(3) . . . . ?
C3 C4 C5 N1 2.5(5) . . . . ?
C3 C4 C5 C6 -175.7(3) . . . . ?
C11 N2 C7 C8 -0.4(4) . . . . ?
C11 N2 C7 As1 176.1(2) . . . . ?
N2 C7 C8 C9 2.1(5) . . . . ?
As1 C7 C8 C9 -174.2(2) . . . . ?
C7 C8 C9 C10 -1.7(5) . . . . ?
C8 C9 C10 C11 -0.2(5) . . . . ?
C7 N2 C11 C10 -1.6(4) . . . . ?
C7 N2 C11 C12 178.7(3) . . . . ?
C9 C10 C11 N2 2.0(5) . . . . ?
C9 C10 C11 C12 -178.3(3) . . . . ?
C17 N3 C13 C14 0.7(5) . . . . ?
C17 N3 C13 As1 176.4(2) . . . . ?
N3 C13 C14 C15 -0.5(5) . . . . ?
As1 C13 C14 C15 -175.9(2) . . . . ?
C13 C14 C15 C16 0.0(5) . . . . ?
C14 C15 C16 C17 0.3(5) . . . . ?
C13 N3 C17 C16 -0.4(5) . . . . ?
C13 N3 C17 C18 -179.7(3) . . . . ?
C15 C16 C17 N3 -0.1(5) . . . . ?
C15 C16 C17 C18 179.2(3) . . . . ?

####################################################################### 
# 
# 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_9B
_database_code_depnum_ccdc_archive 'CCDC 2039599'
loop_
_audit_author_name
_audit_author_address
'Andrew Bond'
;University of Cambridge
United Kingdom
;
_audit_update_record             
;
2020-10-20 deposited with the CCDC.	2020-11-26 downloaded from the CCDC.
;
#===============================================================================
_audit_creation_method           SHELXL-2018/1

#-------------------------------------------------------------------------------
# Inserted by local software: cifUpdate ver. 3.1  (Andrew D. Bond, March 2019)
#-------------------------------------------------------------------------------
_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             AP_246RuSb
_cambridge_data_id               DW_B1_0293
#-------------------------------------------------------------------------------

_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C28 H32 Cl2 N3 Ru Sb'
_chemical_formula_sum            'C28 H32 Cl2 N3 Ru Sb'
_chemical_formula_weight         704.28

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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru 0.0552 3.2960 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.0562 5.8946 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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'

_cell_length_a                   10.0959(3)
_cell_length_b                   11.3011(3)
_cell_length_c                   13.3583(4)
_cell_angle_alpha                80.5130(13)
_cell_angle_beta                 80.3017(13)
_cell_angle_gamma                74.4130(13)
_cell_volume                     1435.56(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    180(2)
_cell_measurement_reflns_used    9127
_cell_measurement_theta_min      3.38
_cell_measurement_theta_max      66.59

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.629
_exptl_crystal_F_000             700
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.170
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.140
_exptl_absorpt_coefficient_mu    13.589
_shelx_estimated_absorpt_T_min   0.206
_shelx_estimated_absorpt_T_max   0.252
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5823
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_process_details   'SADABS (Bruker, 2014)'

_diffrn_ambient_temperature      180(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Incoatec I\mS Cu microsource'
_diffrn_measurement_device_type  'Bruker D8-QUEST PHOTON-100'
_diffrn_measurement_method       'ω and φ-scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            16053
_diffrn_reflns_av_unetI/netI     0.0411
_diffrn_reflns_av_R_equivalents  0.0413
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         3.383
_diffrn_reflns_theta_max         66.617
_diffrn_reflns_theta_full        66.617
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.992
_reflns_number_total             5027
_reflns_number_gt                4256
_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       'APEX3 (Bruker, 2016)'
_computing_cell_refinement       'SAINT (Bruker, 2016)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2015)'
_computing_molecular_graphics    'Mercury (Macrae et al., 2008)'
_computing_publication_material  SHELXL

_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)+(0.0155P)²+1.0753P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5027
_refine_ls_number_parameters     322
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0386
_refine_ls_R_factor_gt           0.0272
_refine_ls_wR_factor_ref         0.0551
_refine_ls_wR_factor_gt          0.0518
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_restrained_S_all      1.045
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.513
_refine_diff_density_min         -0.526
_refine_diff_density_rms         0.089

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
Sb1 Sb 0.60664(2) 0.72455(2) 0.74617(2) 0.01770(7) Uani 1 1 d . . . . .
Ru1 Ru 0.86860(3) 0.71540(2) 0.73429(2) 0.01912(8) Uani 1 1 d . . . . .
Cl1 Cl 0.79983(9) 0.93791(8) 0.70421(7) 0.0288(2) Uani 1 1 d . . . . .
Cl2 Cl 0.81587(9) 0.73382(8) 0.91481(6) 0.02600(19) Uani 1 1 d . . . . .
N1 N 0.3189(3) 0.8635(3) 0.8131(2) 0.0252(7) Uani 1 1 d . . . . .
N2 N 0.5978(3) 0.6559(3) 0.5450(2) 0.0286(7) Uani 1 1 d . . . . .
N3 N 0.6445(3) 0.4563(3) 0.8184(2) 0.0322(8) Uani 1 1 d . . . . .
C1 C 0.4494(4) 0.8676(3) 0.8167(3) 0.0216(8) Uani 1 1 d . . . . .
C2 C 0.4835(4) 0.9554(4) 0.8615(3) 0.0339(10) Uani 1 1 d . . . . .
H2A H 0.577403 0.955093 0.862643 0.041 Uiso 1 1 calc R U . . .
C3 C 0.3755(4) 1.0437(4) 0.9046(3) 0.0383(10) Uani 1 1 d . . . . .
H3A H 0.394152 1.105847 0.936164 0.046 Uiso 1 1 calc R U . . .
C4 C 0.2414(4) 1.0412(4) 0.9015(3) 0.0323(9) Uani 1 1 d . . . . .
H4A H 0.166691 1.101830 0.930856 0.039 Uiso 1 1 calc R U . . .
C5 C 0.2146(4) 0.9500(3) 0.8556(3) 0.0268(8) Uani 1 1 d . . . . .
C6 C 0.0703(4) 0.9415(4) 0.8526(4) 0.0460(12) Uani 1 1 d . . . . .
H6A H 0.054189 0.948922 0.781229 0.069 Uiso 1 1 calc R U . . .
H6B H 0.004000 1.008577 0.886066 0.069 Uiso 1 1 calc R U . . .
H6C H 0.057884 0.861527 0.888476 0.069 Uiso 1 1 calc R U . . .
C7 C 0.5361(4) 0.7495(3) 0.5997(3) 0.0235(8) Uani 1 1 d . . . . .
C8 C 0.4482(5) 0.8564(4) 0.5627(3) 0.0476(12) Uani 1 1 d . . . . .
H8A H 0.405936 0.920388 0.604422 0.057 Uiso 1 1 calc R U . . .
C9 C 0.4230(6) 0.8683(5) 0.4628(4) 0.0721(18) Uani 1 1 d . . . . .
H9A H 0.362130 0.941105 0.434316 0.086 Uiso 1 1 calc R U . . .
C10 C 0.4863(5) 0.7746(5) 0.4053(3) 0.0519(13) Uani 1 1 d . . . . .
H10A H 0.472134 0.783398 0.335635 0.062 Uiso 1 1 calc R U . . .
C11 C 0.5710(4) 0.6669(4) 0.4478(3) 0.0362(10) Uani 1 1 d . . . . .
C12 C 0.6384(6) 0.5595(5) 0.3891(4) 0.0654(16) Uani 1 1 d . . . . .
H12A H 0.701454 0.496547 0.430323 0.098 Uiso 1 1 calc R U . . .
H12B H 0.690788 0.587857 0.325225 0.098 Uiso 1 1 calc R U . . .
H12C H 0.566952 0.523912 0.373456 0.098 Uiso 1 1 calc R U . . .
C13 C 0.5436(4) 0.5611(3) 0.8211(3) 0.0236(8) Uani 1 1 d . . . . .
C14 C 0.4114(4) 0.5668(4) 0.8709(3) 0.0322(9) Uani 1 1 d . . . . .
H14A H 0.342740 0.643061 0.869386 0.039 Uiso 1 1 calc R U . . .
C15 C 0.3807(5) 0.4593(4) 0.9230(3) 0.0401(11) Uani 1 1 d . . . . .
H15A H 0.290603 0.459936 0.958252 0.048 Uiso 1 1 calc R U . . .
C16 C 0.4829(5) 0.3522(4) 0.9227(3) 0.0404(11) Uani 1 1 d . . . . .
H16A H 0.464693 0.277624 0.959630 0.049 Uiso 1 1 calc R U . . .
C17 C 0.6125(5) 0.3513(4) 0.8693(3) 0.0390(11) Uani 1 1 d . . . . .
C18 C 0.7283(6) 0.2353(4) 0.8674(4) 0.0673(16) Uani 1 1 d . . . . .
H18A H 0.814233 0.256031 0.832707 0.101 Uiso 1 1 calc R U . . .
H18B H 0.705098 0.176938 0.830670 0.101 Uiso 1 1 calc R U . . .
H18C H 0.741024 0.197455 0.937759 0.101 Uiso 1 1 calc R U . . .
C19 C 0.9981(4) 0.7108(4) 0.5845(3) 0.0320(9) Uani 1 1 d . . . . .
C20 C 1.0828(4) 0.7095(4) 0.6607(3) 0.0385(11) Uani 1 1 d . . . . .
H20A H 1.137071 0.768333 0.651408 0.046 Uiso 1 1 calc R U . . .
C21 C 1.0866(4) 0.6236(4) 0.7479(4) 0.0433(12) Uani 1 1 d . . . . .
H21A H 1.142048 0.625942 0.798043 0.052 Uiso 1 1 calc R U . . .
C22 C 1.0096(4) 0.5319(4) 0.7644(3) 0.0368(10) Uani 1 1 d . . . . .
C23 C 0.9289(4) 0.5310(3) 0.6880(3) 0.0303(9) Uani 1 1 d . . . . .
H23A H 0.877155 0.470362 0.696316 0.036 Uiso 1 1 calc R U . . .
C24 C 0.9240(4) 0.6195(3) 0.5988(3) 0.0279(9) Uani 1 1 d . . . . .
H24A H 0.869635 0.616651 0.548160 0.033 Uiso 1 1 calc R U . . .
C25 C 1.0108(6) 0.4412(4) 0.8599(4) 0.0625(16) Uani 1 1 d . . . . .
H25A H 0.921521 0.418944 0.876205 0.094 Uiso 1 1 calc R U . . .
H25B H 1.026111 0.478776 0.916680 0.094 Uiso 1 1 calc R U . . .
H25C H 1.085435 0.366685 0.849262 0.094 Uiso 1 1 calc R U . . .
C26 C 0.9959(5) 0.8071(4) 0.4912(3) 0.0482(12) Uani 1 1 d . . . . .
H26A H 1.003667 0.885198 0.512940 0.058 Uiso 1 1 calc R U . . .
C27 C 1.1237(7) 0.7617(5) 0.4152(4) 0.088(2) Uani 1 1 d . . . . .
H27A H 1.207281 0.744094 0.448853 0.131 Uiso 1 1 calc R U . . .
H27B H 1.128749 0.825824 0.356593 0.131 Uiso 1 1 calc R U . . .
H27C H 1.117262 0.686124 0.391538 0.131 Uiso 1 1 calc R U . . .
C28 C 0.8649(6) 0.8364(6) 0.4408(4) 0.0780(18) Uani 1 1 d . . . . .
H28A H 0.783659 0.857961 0.492136 0.117 Uiso 1 1 calc R U . . .
H28B H 0.861136 0.763887 0.411102 0.117 Uiso 1 1 calc R U . . .
H28C H 0.865385 0.906393 0.386703 0.117 Uiso 1 1 calc R U . . .


_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
Sb1 C7 2.144(3) . ?
Sb1 C13 2.151(3) . ?
Sb1 C1 2.154(3) . ?
Sb1 Ru1 2.5976(3) . ?
Ru1 C23 2.171(4) . ?
Ru1 C24 2.178(3) . ?
Ru1 C21 2.191(4) . ?
Ru1 C22 2.195(4) . ?
Ru1 C19 2.199(4) . ?
Ru1 C20 2.208(4) . ?
Ru1 Cl1 2.4061(9) . ?
Ru1 Cl2 2.4115(8) . ?
N1 C1 1.340(4) . ?
N1 C5 1.346(4) . ?
N2 C7 1.337(4) . ?
N2 C11 1.350(5) . ?
N3 C13 1.340(5) . ?
N3 C17 1.357(5) . ?
C1 C2 1.382(5) . ?
C2 C3 1.381(5) . ?
C2 H2A 0.9500 . ?
C3 C4 1.369(5) . ?
C3 H3A 0.9500 . ?
C4 C5 1.388(5) . ?
C4 H4A 0.9500 . ?
C5 C6 1.494(5) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 C8 1.366(5) . ?
C8 C9 1.379(6) . ?
C8 H8A 0.9500 . ?
C9 C10 1.363(7) . ?
C9 H9A 0.9500 . ?
C10 C11 1.383(6) . ?
C10 H10A 0.9500 . ?
C11 C12 1.497(6) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.377(5) . ?
C14 C15 1.381(5) . ?
C14 H14A 0.9500 . ?
C15 C16 1.363(6) . ?
C15 H15A 0.9500 . ?
C16 C17 1.380(6) . ?
C16 H16A 0.9500 . ?
C17 C18 1.504(6) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C24 1.400(5) . ?
C19 C20 1.432(6) . ?
C19 C26 1.512(6) . ?
C20 C21 1.388(6) . ?
C20 H20A 0.9500 . ?
C21 C22 1.423(6) . ?
C21 H21A 0.9500 . ?
C22 C23 1.411(5) . ?
C22 C25 1.499(6) . ?
C23 C24 1.422(5) . ?
C23 H23A 0.9500 . ?
C24 H24A 0.9500 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 C28 1.517(7) . ?
C26 C27 1.528(6) . ?
C26 H26A 1.0000 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?

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
C7 Sb1 C13 102.40(13) . . ?
C7 Sb1 C1 99.40(13) . . ?
C13 Sb1 C1 101.31(14) . . ?
C7 Sb1 Ru1 113.36(10) . . ?
C13 Sb1 Ru1 116.04(10) . . ?
C1 Sb1 Ru1 121.44(9) . . ?
C23 Ru1 C24 38.18(14) . . ?
C23 Ru1 C21 67.49(15) . . ?
C24 Ru1 C21 79.70(15) . . ?
C23 Ru1 C22 37.71(14) . . ?
C24 Ru1 C22 68.64(14) . . ?
C21 Ru1 C22 37.87(16) . . ?
C23 Ru1 C19 68.45(15) . . ?
C24 Ru1 C19 37.33(14) . . ?
C21 Ru1 C19 67.91(16) . . ?
C22 Ru1 C19 81.58(15) . . ?
C23 Ru1 C20 79.68(15) . . ?
C24 Ru1 C20 67.18(14) . . ?
C21 Ru1 C20 36.78(17) . . ?
C22 Ru1 C20 67.79(17) . . ?
C19 Ru1 C20 37.91(15) . . ?
C23 Ru1 Cl1 154.19(10) . . ?
C24 Ru1 Cl1 116.17(10) . . ?
C21 Ru1 Cl1 119.01(13) . . ?
C22 Ru1 Cl1 156.80(13) . . ?
C19 Ru1 Cl1 90.25(11) . . ?
C20 Ru1 Cl1 92.52(12) . . ?
C23 Ru1 Cl2 118.07(10) . . ?
C24 Ru1 Cl2 156.19(10) . . ?
C21 Ru1 Cl2 92.22(12) . . ?
C22 Ru1 Cl2 91.22(11) . . ?
C19 Ru1 Cl2 155.67(11) . . ?
C20 Ru1 Cl2 117.99(12) . . ?
Cl1 Ru1 Cl2 87.38(3) . . ?
C23 Ru1 Sb1 92.03(11) . . ?
C24 Ru1 Sb1 93.36(10) . . ?
C21 Ru1 Sb1 154.74(14) . . ?
C22 Ru1 Sb1 117.02(13) . . ?
C19 Ru1 Sb1 119.56(11) . . ?
C20 Ru1 Sb1 157.46(12) . . ?
Cl1 Ru1 Sb1 85.91(2) . . ?
Cl2 Ru1 Sb1 84.44(2) . . ?
C1 N1 C5 118.2(3) . . ?
C7 N2 C11 118.2(3) . . ?
C13 N3 C17 116.9(3) . . ?
N1 C1 C2 123.8(3) . . ?
N1 C1 Sb1 114.7(2) . . ?
C2 C1 Sb1 121.5(3) . . ?
C3 C2 C1 117.3(4) . . ?
C3 C2 H2A 121.3 . . ?
C1 C2 H2A 121.3 . . ?
C4 C3 C2 119.7(4) . . ?
C4 C3 H3A 120.2 . . ?
C2 C3 H3A 120.2 . . ?
C3 C4 C5 119.9(3) . . ?
C3 C4 H4A 120.0 . . ?
C5 C4 H4A 120.0 . . ?
N1 C5 C4 121.0(3) . . ?
N1 C5 C6 117.1(3) . . ?
C4 C5 C6 121.9(3) . . ?
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 123.9(3) . . ?
N2 C7 Sb1 113.1(2) . . ?
C8 C7 Sb1 122.6(3) . . ?
C7 C8 C9 117.8(4) . . ?
C7 C8 H8A 121.1 . . ?
C9 C8 H8A 121.1 . . ?
C10 C9 C8 119.3(4) . . ?
C10 C9 H9A 120.3 . . ?
C8 C9 H9A 120.3 . . ?
C9 C10 C11 120.3(4) . . ?
C9 C10 H10A 119.8 . . ?
C11 C10 H10A 119.8 . . ?
N2 C11 C10 120.4(4) . . ?
N2 C11 C12 117.2(4) . . ?
C10 C11 C12 122.4(4) . . ?
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 123.7(3) . . ?
N3 C13 Sb1 114.4(3) . . ?
C14 C13 Sb1 121.8(3) . . ?
C13 C14 C15 118.7(4) . . ?
C13 C14 H14A 120.7 . . ?
C15 C14 H14A 120.7 . . ?
C16 C15 C14 118.4(4) . . ?
C16 C15 H15A 120.8 . . ?
C14 C15 H15A 120.8 . . ?
C15 C16 C17 120.5(4) . . ?
C15 C16 H16A 119.7 . . ?
C17 C16 H16A 119.7 . . ?
N3 C17 C16 121.7(4) . . ?
N3 C17 C18 116.0(4) . . ?
C16 C17 C18 122.2(4) . . ?
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 . . ?
C24 C19 C20 117.9(4) . . ?
C24 C19 C26 123.0(4) . . ?
C20 C19 C26 119.0(4) . . ?
C24 C19 Ru1 70.5(2) . . ?
C20 C19 Ru1 71.4(2) . . ?
C26 C19 Ru1 130.8(3) . . ?
C21 C20 C19 120.8(4) . . ?
C21 C20 Ru1 70.9(2) . . ?
C19 C20 Ru1 70.7(2) . . ?
C21 C20 H20A 119.6 . . ?
C19 C20 H20A 119.6 . . ?
Ru1 C20 H20A 131.8 . . ?
C20 C21 C22 121.7(4) . . ?
C20 C21 Ru1 72.3(2) . . ?
C22 C21 Ru1 71.2(2) . . ?
C20 C21 H21A 119.1 . . ?
C22 C21 H21A 119.1 . . ?
Ru1 C21 H21A 130.0 . . ?
C23 C22 C21 117.5(4) . . ?
C23 C22 C25 120.8(4) . . ?
C21 C22 C25 121.7(4) . . ?
C23 C22 Ru1 70.2(2) . . ?
C21 C22 Ru1 70.9(2) . . ?
C25 C22 Ru1 128.7(3) . . ?
C22 C23 C24 120.9(4) . . ?
C22 C23 Ru1 72.1(2) . . ?
C24 C23 Ru1 71.2(2) . . ?
C22 C23 H23A 119.5 . . ?
C24 C23 H23A 119.5 . . ?
Ru1 C23 H23A 129.8 . . ?
C19 C24 C23 121.1(4) . . ?
C19 C24 Ru1 72.1(2) . . ?
C23 C24 Ru1 70.6(2) . . ?
C19 C24 H24A 119.5 . . ?
C23 C24 H24A 119.5 . . ?
Ru1 C24 H24A 130.4 . . ?
C22 C25 H25A 109.5 . . ?
C22 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C22 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C19 C26 C28 114.0(4) . . ?
C19 C26 C27 108.0(4) . . ?
C28 C26 C27 110.6(5) . . ?
C19 C26 H26A 108.0 . . ?
C28 C26 H26A 108.0 . . ?
C27 C26 H26A 108.0 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?

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
C5 N1 C1 C2 0.0(5) . . . . ?
C5 N1 C1 Sb1 180.0(3) . . . . ?
N1 C1 C2 C3 -0.1(6) . . . . ?
Sb1 C1 C2 C3 179.8(3) . . . . ?
C1 C2 C3 C4 0.0(6) . . . . ?
C2 C3 C4 C5 0.2(6) . . . . ?
C1 N1 C5 C4 0.3(5) . . . . ?
C1 N1 C5 C6 -178.6(3) . . . . ?
C3 C4 C5 N1 -0.4(6) . . . . ?
C3 C4 C5 C6 178.5(4) . . . . ?
C11 N2 C7 C8 -0.6(6) . . . . ?
C11 N2 C7 Sb1 -174.0(3) . . . . ?
N2 C7 C8 C9 -0.5(7) . . . . ?
Sb1 C7 C8 C9 172.2(4) . . . . ?
C7 C8 C9 C10 -0.3(9) . . . . ?
C8 C9 C10 C11 2.3(9) . . . . ?
C7 N2 C11 C10 2.7(6) . . . . ?
C7 N2 C11 C12 -178.4(4) . . . . ?
C9 C10 C11 N2 -3.6(8) . . . . ?
C9 C10 C11 C12 177.6(5) . . . . ?
C17 N3 C13 C14 -0.9(5) . . . . ?
C17 N3 C13 Sb1 176.5(3) . . . . ?
N3 C13 C14 C15 1.4(6) . . . . ?
Sb1 C13 C14 C15 -175.8(3) . . . . ?
C13 C14 C15 C16 -0.1(6) . . . . ?
C14 C15 C16 C17 -1.7(6) . . . . ?
C13 N3 C17 C16 -0.9(6) . . . . ?
C13 N3 C17 C18 -178.5(4) . . . . ?
C15 C16 C17 N3 2.2(6) . . . . ?
C15 C16 C17 C18 179.7(4) . . . . ?
C24 C19 C20 C21 -2.6(5) . . . . ?
C26 C19 C20 C21 179.3(4) . . . . ?
Ru1 C19 C20 C21 52.2(3) . . . . ?
C24 C19 C20 Ru1 -54.8(3) . . . . ?
C26 C19 C20 Ru1 127.0(4) . . . . ?
C19 C20 C21 C22 1.4(6) . . . . ?
Ru1 C20 C21 C22 53.5(3) . . . . ?
C19 C20 C21 Ru1 -52.1(3) . . . . ?
C20 C21 C22 C23 0.3(6) . . . . ?
Ru1 C21 C22 C23 54.3(3) . . . . ?
C20 C21 C22 C25 -178.4(4) . . . . ?
Ru1 C21 C22 C25 -124.4(4) . . . . ?
C20 C21 C22 Ru1 -54.0(3) . . . . ?
C21 C22 C23 C24 -0.7(5) . . . . ?
C25 C22 C23 C24 177.9(4) . . . . ?
Ru1 C22 C23 C24 53.9(3) . . . . ?
C21 C22 C23 Ru1 -54.6(3) . . . . ?
C25 C22 C23 Ru1 124.1(4) . . . . ?
C20 C19 C24 C23 2.1(5) . . . . ?
C26 C19 C24 C23 -179.8(4) . . . . ?
Ru1 C19 C24 C23 -53.1(3) . . . . ?
C20 C19 C24 Ru1 55.2(3) . . . . ?
C26 C19 C24 Ru1 -126.7(4) . . . . ?
C22 C23 C24 C19 -0.5(5) . . . . ?
Ru1 C23 C24 C19 53.8(3) . . . . ?
C22 C23 C24 Ru1 -54.3(3) . . . . ?
C24 C19 C26 C28 26.6(6) . . . . ?
C20 C19 C26 C28 -155.3(4) . . . . ?
Ru1 C19 C26 C28 -65.5(5) . . . . ?
C24 C19 C26 C27 -96.7(5) . . . . ?
C20 C19 C26 C27 81.3(5) . . . . ?
Ru1 C19 C26 C27 171.2(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_CoBr2(6-Me-2-py)2
_database_code_depnum_ccdc_archive 'CCDC 2039862'
loop_
_audit_author_name
_audit_author_address
'Andrew Bond'
;University of Cambridge
United Kingdom
;
_audit_update_record             
;
2020-10-21 deposited with the CCDC.	2020-11-26 downloaded from the CCDC.
;
#===============================================================================
_audit_creation_method           SHELXL-2018/1

#-------------------------------------------------------------------------------
# Inserted by local software: cifUpdate ver. 3.1  (Andrew D. Bond, March 2019)
#-------------------------------------------------------------------------------
_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_SbCoBr2
_cambridge_data_id               DW_B1_0327
#-------------------------------------------------------------------------------

_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C12 H14 Br2 Co N2'
_chemical_formula_sum            'C12 H14 Br2 Co N2'
_chemical_formula_weight         405.00

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'
Co Co -2.3653 3.6143 '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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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'

_cell_length_a                   7.8472(5)
_cell_length_b                   8.7748(6)
_cell_length_c                   11.4684(9)
_cell_angle_alpha                85.187(5)
_cell_angle_beta                 78.798(5)
_cell_angle_gamma                68.072(4)
_cell_volume                     718.54(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    180(2)
_cell_measurement_reflns_used    2701
_cell_measurement_theta_min      5.43
_cell_measurement_theta_max      66.72

_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.872
_exptl_crystal_F_000             394
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.070
_exptl_absorpt_coefficient_mu    15.708
_shelx_estimated_absorpt_T_min   0.202
_shelx_estimated_absorpt_T_max   0.406
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4032
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_process_details   'SADABS (Bruker, 2014)'

_diffrn_ambient_temperature      180(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Incoatec I\mS Cu microsource'
_diffrn_measurement_device_type  'Bruker D8-QUEST PHOTON-100'
_diffrn_measurement_method       'ω and φ-scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            5287
_diffrn_reflns_av_unetI/netI     0.0869
_diffrn_reflns_av_R_equivalents  0.0691
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         3.930
_diffrn_reflns_theta_max         66.781
_diffrn_reflns_theta_full        66.781
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measured_fraction_theta_full 0.977
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_Laue_measured_fraction_full 0.977
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_point_group_measured_fraction_full 0.977
_reflns_number_total             2490
_reflns_number_gt                1911
_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       'APEX3 (Bruker, 2016)'
_computing_cell_refinement       'SAINT (Bruker, 2016)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2015)'
_computing_molecular_graphics    'Mercury (Macrae et al., 2008)'
_computing_publication_material  SHELXL

_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)+(0.0817P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2490
_refine_ls_number_parameters     156
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0772
_refine_ls_R_factor_gt           0.0559
_refine_ls_wR_factor_ref         0.1513
_refine_ls_wR_factor_gt          0.1375
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_restrained_S_all      1.030
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.386
_refine_diff_density_min         -0.951
_refine_diff_density_rms         0.179

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
Br2 Br 0.26111(11) 1.00024(9) 0.66664(7) 0.0297(3) Uani 1 1 d . . . . .
Br1 Br 0.29610(12) 0.62306(10) 0.87797(7) 0.0330(3) Uani 1 1 d . . . . .
Co1 Co 0.47185(17) 0.76136(13) 0.75077(10) 0.0225(3) Uani 1 1 d . . . . .
N1 N 0.6444(8) 0.6112(7) 0.6150(5) 0.0227(13) Uani 1 1 d . . . . .
N2 N 0.6268(8) 0.8241(7) 0.8480(6) 0.0239(13) Uani 1 1 d . . . . .
C1 C 0.6101(11) 0.6552(9) 0.5033(7) 0.0280(17) Uani 1 1 d . . . . .
H1 H 0.518230 0.759621 0.491242 0.034 Uiso 1 1 calc R U . . .
C2 C 0.7006(12) 0.5573(10) 0.4078(7) 0.0319(18) Uani 1 1 d . . . . .
H2 H 0.675171 0.594658 0.330557 0.038 Uiso 1 1 calc R U . . .
C3 C 0.8299(12) 0.4026(10) 0.4240(8) 0.0352(19) Uani 1 1 d . . . . .
H3 H 0.890989 0.329643 0.359332 0.042 Uiso 1 1 calc R U . . .
C4 C 0.8671(11) 0.3582(9) 0.5355(7) 0.0295(17) Uani 1 1 d . . . . .
H4 H 0.958410 0.253718 0.548207 0.035 Uiso 1 1 calc R U . . .
C5 C 0.7751(11) 0.4617(9) 0.6310(7) 0.0285(17) Uani 1 1 d . . . . .
C6 C 0.8175(14) 0.4169(10) 0.7544(8) 0.043(2) Uani 1 1 d . . . . .
H6A H 0.921797 0.311284 0.752842 0.065 Uiso 1 1 calc R U . . .
H6B H 0.707153 0.408289 0.807272 0.065 Uiso 1 1 calc R U . . .
H6C H 0.850998 0.502020 0.783415 0.065 Uiso 1 1 calc R U . . .
C7 C 0.6201(12) 0.7733(10) 0.9624(7) 0.0306(18) Uani 1 1 d . . . . .
H7 H 0.547880 0.707746 0.991989 0.037 Uiso 1 1 calc R U . . .
C8 C 0.7151(12) 0.8130(10) 1.0393(7) 0.0346(19) Uani 1 1 d . . . . .
H8 H 0.709885 0.773394 1.119125 0.042 Uiso 1 1 calc R U . . .
C9 C 0.8143(12) 0.9090(11) 0.9974(8) 0.037(2) Uani 1 1 d . . . . .
H9 H 0.877528 0.940158 1.048371 0.044 Uiso 1 1 calc R U . . .
C10 C 0.8236(11) 0.9614(11) 0.8808(8) 0.041(2) Uani 1 1 d . . . . .
H10 H 0.895244 1.027237 0.850746 0.049 Uiso 1 1 calc R U . . .
C11 C 0.7285(10) 0.9186(9) 0.8070(7) 0.0265(17) Uani 1 1 d . . . . .
C12 C 0.7353(12) 0.9738(11) 0.6801(8) 0.039(2) Uani 1 1 d . . . . .
H12A H 0.852695 0.991166 0.650652 0.059 Uiso 1 1 calc R U . . .
H12B H 0.630032 1.076953 0.673792 0.059 Uiso 1 1 calc R U . . .
H12C H 0.727717 0.889697 0.632451 0.059 Uiso 1 1 calc R U . . .


_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
Br2 Co1 2.3981(13) . ?
Br1 Co1 2.3820(14) . ?
Co1 N2 2.038(6) . ?
Co1 N1 2.046(6) . ?
N1 C5 1.354(9) . ?
N1 C1 1.355(9) . ?
N2 C7 1.347(9) . ?
N2 C11 1.353(9) . ?
C1 C2 1.357(11) . ?
C1 H1 0.9500 . ?
C2 C3 1.382(12) . ?
C2 H2 0.9500 . ?
C3 C4 1.360(11) . ?
C3 H3 0.9500 . ?
C4 C5 1.383(11) . ?
C4 H4 0.9500 . ?
C5 C6 1.503(11) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 C8 1.399(11) . ?
C7 H7 0.9500 . ?
C8 C9 1.350(11) . ?
C8 H8 0.9500 . ?
C9 C10 1.375(12) . ?
C9 H9 0.9500 . ?
C10 C11 1.387(11) . ?
C10 H10 0.9500 . ?
C11 C12 1.492(11) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?

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 Co1 N1 109.7(2) . . ?
N2 Co1 Br1 108.65(18) . . ?
N1 Co1 Br1 110.14(16) . . ?
N2 Co1 Br2 111.06(17) . . ?
N1 Co1 Br2 108.35(16) . . ?
Br1 Co1 Br2 108.96(6) . . ?
C5 N1 C1 117.8(7) . . ?
C5 N1 Co1 124.1(5) . . ?
C1 N1 Co1 117.6(5) . . ?
C7 N2 C11 118.2(6) . . ?
C7 N2 Co1 117.2(5) . . ?
C11 N2 Co1 124.5(5) . . ?
N1 C1 C2 123.2(7) . . ?
N1 C1 H1 118.4 . . ?
C2 C1 H1 118.4 . . ?
C1 C2 C3 119.3(8) . . ?
C1 C2 H2 120.3 . . ?
C3 C2 H2 120.3 . . ?
C4 C3 C2 117.9(8) . . ?
C4 C3 H3 121.1 . . ?
C2 C3 H3 121.1 . . ?
C3 C4 C5 121.5(7) . . ?
C3 C4 H4 119.2 . . ?
C5 C4 H4 119.2 . . ?
N1 C5 C4 120.3(7) . . ?
N1 C5 C6 117.3(7) . . ?
C4 C5 C6 122.4(7) . . ?
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 122.7(7) . . ?
N2 C7 H7 118.7 . . ?
C8 C7 H7 118.7 . . ?
C9 C8 C7 118.4(7) . . ?
C9 C8 H8 120.8 . . ?
C7 C8 H8 120.8 . . ?
C8 C9 C10 119.7(8) . . ?
C8 C9 H9 120.1 . . ?
C10 C9 H9 120.1 . . ?
C9 C10 C11 120.2(7) . . ?
C9 C10 H10 119.9 . . ?
C11 C10 H10 119.9 . . ?
N2 C11 C10 120.7(7) . . ?
N2 C11 C12 117.7(7) . . ?
C10 C11 C12 121.5(7) . . ?
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 . . ?

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
C5 N1 C1 C2 -0.3(11) . . . . ?
Co1 N1 C1 C2 -172.3(6) . . . . ?
N1 C1 C2 C3 2.3(12) . . . . ?
C1 C2 C3 C4 -3.0(12) . . . . ?
C2 C3 C4 C5 1.9(12) . . . . ?
C1 N1 C5 C4 -0.8(10) . . . . ?
Co1 N1 C5 C4 170.6(5) . . . . ?
C1 N1 C5 C6 177.7(7) . . . . ?
Co1 N1 C5 C6 -10.9(10) . . . . ?
C3 C4 C5 N1 0.0(12) . . . . ?
C3 C4 C5 C6 -178.4(8) . . . . ?
C11 N2 C7 C8 -0.6(12) . . . . ?
Co1 N2 C7 C8 -177.8(7) . . . . ?
N2 C7 C8 C9 1.4(13) . . . . ?
C7 C8 C9 C10 -1.6(13) . . . . ?
C8 C9 C10 C11 1.2(14) . . . . ?
C7 N2 C11 C10 0.2(11) . . . . ?
Co1 N2 C11 C10 177.1(6) . . . . ?
C7 N2 C11 C12 179.9(7) . . . . ?
Co1 N2 C11 C12 -3.2(10) . . . . ?
C9 C10 C11 N2 -0.4(13) . . . . ?
C9 C10 C11 C12 179.9(8) . . . . ?

####################################################################### 
# 
# 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_7
_database_code_depnum_ccdc_archive 'CCDC 2039597'
loop_
_audit_author_name
_audit_author_address
'Andrew Bond'
;University of Cambridge
United Kingdom
;
_audit_update_record             
;
2020-10-20 deposited with the CCDC.	2020-11-26 downloaded from the CCDC.
;
#===============================================================================
_audit_creation_method           SHELXL-2018/1

#-------------------------------------------------------------------------------
# Inserted by local software: cifUpdate ver. 3.1  (Andrew D. Bond, March 2019)
#-------------------------------------------------------------------------------
_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
#-------------------------------------------------------------------------------

_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_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

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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'

_cell_length_a                   11.5249(4)
_cell_length_b                   11.8024(4)
_cell_length_c                   19.7420(7)
_cell_angle_alpha                100.624(2)
_cell_angle_beta                 99.526(2)
_cell_angle_gamma                112.501(2)
_cell_volume                     2354.55(15)
_cell_formula_units_Z            2
_cell_measurement_temperature    180(2)
_cell_measurement_reflns_used    9915
_cell_measurement_theta_min      2.36
_cell_measurement_theta_max      66.88

_exptl_crystal_description       needle
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.769
_exptl_crystal_F_000             1228
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    11.399
_shelx_estimated_absorpt_T_min   0.263
_shelx_estimated_absorpt_T_max   0.726
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4193
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_process_details   'SADABS (Bruker, 2014)'

_diffrn_ambient_temperature      180(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Incoatec I\mS Cu microsource'
_diffrn_measurement_device_type  'Bruker D8-QUEST PHOTON-100'
_diffrn_measurement_method       'ω and φ-scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            25857
_diffrn_reflns_av_unetI/netI     0.0543
_diffrn_reflns_av_R_equivalents  0.0578
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.358
_diffrn_reflns_theta_max         66.872
_diffrn_reflns_theta_full        66.872
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measured_fraction_theta_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_point_group_measured_fraction_full 0.983
_reflns_number_total             8238
_reflns_number_gt                6914
_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       'APEX3 (Bruker, 2016)'
_computing_cell_refinement       'SAINT (Bruker, 2016)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2015)'
_computing_molecular_graphics    'Mercury (Macrae et al., 2008)'
_computing_publication_material  SHELXL

_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)+(0.0698P)²+44.0057P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8238
_refine_ls_number_parameters     531
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0820
_refine_ls_R_factor_gt           0.0696
_refine_ls_wR_factor_ref         0.1973
_refine_ls_wR_factor_gt          0.1909
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_restrained_S_all      1.088
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.409
_refine_diff_density_min         -0.911
_refine_diff_density_rms         0.196

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 . . .


_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
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_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_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) . . . . ?

####################################################################### 
# 
# 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_4
_database_code_depnum_ccdc_archive 'CCDC 2039600'
loop_
_audit_author_name
_audit_author_address
'Andrew Bond'
;University of Cambridge
United Kingdom
;
_audit_update_record             
;
2020-10-20 deposited with the CCDC.	2020-11-26 downloaded from the CCDC.
;
#===============================================================================
_audit_creation_method           SHELXL-2018/1

#-------------------------------------------------------------------------------
# Inserted by local software: cifUpdate ver. 3.1  (Andrew D. Bond, March 2019)
#-------------------------------------------------------------------------------
_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)Ag
_cambridge_data_id               DW_B1_0319
#-------------------------------------------------------------------------------

_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C20 H18 Ag As F3 N3 O3'
_chemical_formula_sum            'C20 H18 Ag As F3 N3 O3'
_chemical_formula_weight         588.16

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'
F F 0.0727 0.0534 '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'
Ag Ag 0.1306 4.2820 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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'

_cell_length_a                   12.4532(6)
_cell_length_b                   12.4623(5)
_cell_length_c                   17.2354(6)
_cell_angle_alpha                71.0640(10)
_cell_angle_beta                 70.436(2)
_cell_angle_gamma                60.0910(10)
_cell_volume                     2143.73(16)
_cell_formula_units_Z            4
_cell_measurement_temperature    180(2)
_cell_measurement_reflns_used    9877
_cell_measurement_theta_min      2.77
_cell_measurement_theta_max      66.63

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.822
_exptl_crystal_F_000             1160
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    9.745
_shelx_estimated_absorpt_T_min   0.246
_shelx_estimated_absorpt_T_max   0.697
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4136
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_process_details   'SADABS (Bruker, 2014)'

_diffrn_ambient_temperature      180(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Incoatec I\mS Cu microsource'
_diffrn_measurement_device_type  'Bruker D8-QUEST PHOTON-100'
_diffrn_measurement_method       'ω and φ-scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            22452
_diffrn_reflns_av_unetI/netI     0.0527
_diffrn_reflns_av_R_equivalents  0.0487
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.773
_diffrn_reflns_theta_max         66.877
_diffrn_reflns_theta_full        66.877
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measured_fraction_theta_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_point_group_measured_fraction_full 0.987
_reflns_number_total             7502
_reflns_number_gt                6695
_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       'APEX3 (Bruker, 2016)'
_computing_cell_refinement       'SAINT (Bruker, 2016)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2015)'
_computing_molecular_graphics    'Mercury (Macrae et al., 2008)'
_computing_publication_material  SHELXL

_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)+(0.0563P)²+5.1451P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7502
_refine_ls_number_parameters     649
_refine_ls_number_restraints     135
_refine_ls_R_factor_all          0.0481
_refine_ls_R_factor_gt           0.0421
_refine_ls_wR_factor_ref         0.1168
_refine_ls_wR_factor_gt          0.1120
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_restrained_S_all      1.097
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.093
_refine_diff_density_min         -1.083
_refine_diff_density_rms         0.146

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
Ag1 Ag 0.78950(3) 0.40434(3) 0.87109(2) 0.03233(12) Uani 1 1 d . . . . .
Ag2 Ag 0.53030(3) 0.16247(4) 0.63434(2) 0.03469(12) Uani 1 1 d . . . . .
As1 As 0.81137(4) 0.48790(5) 0.66088(3) 0.02583(14) Uani 1 1 d . . . . .
As2 As 0.42555(4) 0.10767(5) 0.84597(3) 0.02395(13) Uani 1 1 d . . . . .
F1 F 0.9834(7) 0.1217(5) 1.1388(4) 0.089(3) Uani 0.759(12) 1 d D U P A 1
F2 F 0.7839(5) 0.2363(8) 1.1729(3) 0.077(3) Uani 0.759(12) 1 d D U P A 1
F3 F 0.9113(8) 0.3214(6) 1.1319(4) 0.080(2) Uani 0.759(12) 1 d D U P A 1
F1' F 0.819(2) 0.3239(15) 1.1614(11) 0.101(10) Uani 0.241(12) 1 d D U P A 2
F2' F 1.0152(11) 0.207(2) 1.1047(11) 0.095(9) Uani 0.241(12) 1 d D U P A 2
F3' F 0.877(2) 0.1292(15) 1.1534(12) 0.095(8) Uani 0.241(12) 1 d D U P A 2
F4 F 0.9147(12) 0.073(2) 0.4265(10) 0.140(10) Uani 0.42(3) 1 d D U P B 1
F5 F 0.818(2) 0.2700(14) 0.3644(16) 0.132(9) Uani 0.42(3) 1 d D U P B 1
F6 F 0.795(3) 0.120(3) 0.3412(10) 0.131(8) Uani 0.42(3) 1 d D U P B 1
F4' F 0.9018(14) 0.165(2) 0.4223(8) 0.146(7) Uani 0.58(3) 1 d D U P B 2
F5' F 0.7659(13) 0.2775(8) 0.3425(6) 0.094(5) Uani 0.58(3) 1 d D U P B 2
F6' F 0.8636(15) 0.0744(9) 0.3519(8) 0.110(5) Uani 0.58(3) 1 d D U P B 2
O1 O 0.8194(4) 0.5260(4) 0.5593(2) 0.0403(9) Uani 1 1 d . . . . .
O2 O 0.7788(4) 0.3638(4) 1.0113(2) 0.0431(9) Uani 1 1 d . . . . .
O3 O 0.9565(4) 0.1937(5) 0.9797(3) 0.0602(12) Uani 1 1 d . . . . .
O4 O 0.3687(3) 0.0835(4) 0.94740(19) 0.0385(9) Uani 1 1 d . . . . .
C39 C 0.6968(10) 0.1599(13) 0.4679(6) 0.037(2) Uani 0.79(2) 1 d D U P B 1
O5 O 0.6827(7) 0.1930(6) 0.5317(4) 0.048(2) Uani 0.79(2) 1 d D U P B 1
O6 O 0.6344(9) 0.1206(11) 0.4532(6) 0.081(3) Uani 0.79(2) 1 d D U P B 1
C39' C 0.713(3) 0.172(5) 0.479(2) 0.037(14) Uani 0.21(2) 1 d D U P B 2
O5' O 0.614(2) 0.164(2) 0.4921(19) 0.047(8) Uani 0.21(2) 1 d D U P B 2
O6' O 0.745(3) 0.209(3) 0.521(2) 0.079(11) Uani 0.21(2) 1 d D U P B 2
N1 N 0.6417(3) 0.5939(4) 0.8021(2) 0.0262(8) Uani 1 1 d . . . . .
N2 N 0.9547(3) 0.4548(4) 0.7708(2) 0.0264(8) Uani 1 1 d . . . . .
N3 N 0.7901(3) 0.2837(4) 0.7896(2) 0.0262(8) Uani 1 1 d . . . . .
N4 N 0.6362(4) -0.0316(4) 0.7319(2) 0.0261(8) Uani 1 1 d . . . . .
N5 N 0.4775(3) 0.3033(4) 0.7268(2) 0.0259(8) Uani 1 1 d . . . . .
N6 N 0.3437(4) 0.1435(3) 0.7004(2) 0.0249(8) Uani 1 1 d . . . . .
C1 C 0.6606(4) 0.6134(4) 0.7180(3) 0.0249(9) Uani 1 1 d . . . . .
C2 C 0.5819(5) 0.7152(5) 0.6703(3) 0.0347(11) Uani 1 1 d . . . . .
H2A H 0.599949 0.725100 0.611021 0.042 Uiso 1 1 calc R U . . .
C3 C 0.4742(5) 0.8038(5) 0.7125(4) 0.0427(14) Uani 1 1 d . . . . .
H3A H 0.415646 0.875442 0.682300 0.051 Uiso 1 1 calc R U . . .
C4 C 0.4535(5) 0.7866(5) 0.7975(4) 0.0426(13) Uani 1 1 d . . . . .
H4A H 0.380813 0.847325 0.826589 0.051 Uiso 1 1 calc R U . . .
C5 C 0.5384(4) 0.6802(4) 0.8421(3) 0.0307(10) Uani 1 1 d . . . . .
C6 C 0.5166(5) 0.6577(6) 0.9358(3) 0.0433(13) Uani 1 1 d . . . . .
H6A H 0.594377 0.591197 0.954176 0.065 Uiso 1 1 calc R U . . .
H6B H 0.448072 0.631618 0.961512 0.065 Uiso 1 1 calc R U . . .
H6C H 0.493075 0.735660 0.952885 0.065 Uiso 1 1 calc R U . . .
C7 C 0.9545(4) 0.4786(4) 0.6892(3) 0.0271(10) Uani 1 1 d . . . . .
C8 C 1.0471(5) 0.4995(5) 0.6240(3) 0.0351(11) Uani 1 1 d . . . . .
H8A H 1.043480 0.514722 0.567048 0.042 Uiso 1 1 calc R U . . .
C9 C 1.1465(5) 0.4973(6) 0.6459(4) 0.0455(14) Uani 1 1 d . . . . .
H9A H 1.213569 0.509979 0.603648 0.055 Uiso 1 1 calc R U . . .
C10 C 1.1463(5) 0.4768(5) 0.7283(4) 0.0417(13) Uani 1 1 d . . . . .
H10A H 1.212200 0.478414 0.743309 0.050 Uiso 1 1 calc R U . . .
C11 C 1.0509(4) 0.4535(4) 0.7913(3) 0.0311(10) Uani 1 1 d . . . . .
C12 C 1.0498(5) 0.4287(5) 0.8814(4) 0.0408(12) Uani 1 1 d . . . . .
H12A H 0.963629 0.475500 0.911507 0.061 Uiso 1 1 calc R U . . .
H12B H 1.107066 0.456043 0.888080 0.061 Uiso 1 1 calc R U . . .
H12C H 1.078022 0.338199 0.904320 0.061 Uiso 1 1 calc R U . . .
C13 C 0.8080(4) 0.3248(4) 0.7057(3) 0.0268(10) Uani 1 1 d . . . . .
C14 C 0.8261(4) 0.2586(5) 0.6483(3) 0.0327(11) Uani 1 1 d . . . . .
H14A H 0.837571 0.292224 0.589815 0.039 Uiso 1 1 calc R U . . .
C15 C 0.8270(5) 0.1402(5) 0.6801(4) 0.0384(12) Uani 1 1 d . . . . .
H15A H 0.839284 0.090478 0.643439 0.046 Uiso 1 1 calc R U . . .
C16 C 0.8097(5) 0.0965(5) 0.7655(4) 0.0366(11) Uani 1 1 d . . . . .
H16A H 0.811501 0.015353 0.787765 0.044 Uiso 1 1 calc R U . . .
C17 C 0.7895(4) 0.1699(4) 0.8196(3) 0.0295(10) Uani 1 1 d . . . . .
C18 C 0.7679(6) 0.1254(6) 0.9127(3) 0.0423(13) Uani 1 1 d . . . . .
H18A H 0.692222 0.191255 0.939631 0.063 Uiso 1 1 calc R U . . .
H18B H 0.841566 0.106811 0.932599 0.063 Uiso 1 1 calc R U . . .
H18C H 0.755744 0.048831 0.926876 0.063 Uiso 1 1 calc R U . . .
C19 C 0.8756(5) 0.2642(5) 1.0263(3) 0.0344(11) Uani 1 1 d . . . . .
C20 C 0.8921(5) 0.2337(5) 1.1165(3) 0.0440(13) Uani 1 1 d D . . . .
C21 C 0.5902(4) -0.0283(4) 0.8140(3) 0.0237(9) Uani 1 1 d . . . . .
C22 C 0.6517(5) -0.1141(5) 0.8771(3) 0.0311(10) Uani 1 1 d . . . . .
H22A H 0.615598 -0.107080 0.934316 0.037 Uiso 1 1 calc R U . . .
C23 C 0.7687(5) -0.2111(5) 0.8530(3) 0.0393(12) Uani 1 1 d . . . . .
H23A H 0.815238 -0.272470 0.894078 0.047 Uiso 1 1 calc R U . . .
C24 C 0.8169(5) -0.2180(5) 0.7701(3) 0.0372(12) Uani 1 1 d . . . . .
H24A H 0.896998 -0.284557 0.753442 0.045 Uiso 1 1 calc R U . . .
C25 C 0.7488(4) -0.1277(4) 0.7100(3) 0.0286(10) Uani 1 1 d . . . . .
C26 C 0.7984(5) -0.1327(5) 0.6186(3) 0.0415(13) Uani 1 1 d . . . . .
H26A H 0.727203 -0.095092 0.590816 0.062 Uiso 1 1 calc R U . . .
H26B H 0.851036 -0.220717 0.612013 0.062 Uiso 1 1 calc R U . . .
H26C H 0.849460 -0.085530 0.593259 0.062 Uiso 1 1 calc R U . . .
C27 C 0.4405(4) 0.2647(4) 0.8094(3) 0.0257(9) Uani 1 1 d . . . . .
C28 C 0.4068(5) 0.3330(5) 0.8699(3) 0.0346(11) Uani 1 1 d . . . . .
H28A H 0.383688 0.300292 0.927705 0.042 Uiso 1 1 calc R U . . .
C29 C 0.4074(5) 0.4496(6) 0.8443(3) 0.0396(12) Uani 1 1 d . . . . .
H29A H 0.384297 0.499556 0.883963 0.048 Uiso 1 1 calc R U . . .
C30 C 0.4428(5) 0.4921(5) 0.7591(4) 0.0376(12) Uani 1 1 d . . . . .
H30A H 0.443336 0.572466 0.739938 0.045 Uiso 1 1 calc R U . . .
C31 C 0.4776(4) 0.4177(5) 0.7013(3) 0.0306(10) Uani 1 1 d . . . . .
C32 C 0.5140(5) 0.4618(5) 0.6090(3) 0.0398(12) Uani 1 1 d . . . . .
H32A H 0.591768 0.394243 0.585101 0.060 Uiso 1 1 calc R U . . .
H32B H 0.528589 0.535946 0.599176 0.060 Uiso 1 1 calc R U . . .
H32C H 0.445650 0.484148 0.582128 0.060 Uiso 1 1 calc R U . . .
C33 C 0.3126(4) 0.1220(4) 0.7850(3) 0.0230(9) Uani 1 1 d . . . . .
C34 C 0.2042(4) 0.1110(5) 0.8323(3) 0.0327(11) Uani 1 1 d . . . . .
H34A H 0.186158 0.097402 0.891786 0.039 Uiso 1 1 calc R U . . .
C35 C 0.1217(5) 0.1205(5) 0.7899(4) 0.0418(13) Uani 1 1 d . . . . .
H35A H 0.045424 0.113469 0.820076 0.050 Uiso 1 1 calc R U . . .
C36 C 0.1517(5) 0.1403(5) 0.7042(4) 0.0423(13) Uani 1 1 d . . . . .
H36A H 0.096597 0.145515 0.674671 0.051 Uiso 1 1 calc R U . . .
C37 C 0.2633(5) 0.1528(5) 0.6593(3) 0.0342(11) Uani 1 1 d . . . . .
C38 C 0.2989(7) 0.1753(6) 0.5663(4) 0.0501(15) Uani 1 1 d . . . . .
H38A H 0.389657 0.153435 0.548174 0.075 Uiso 1 1 calc R U . . .
H38B H 0.250194 0.264439 0.543620 0.075 Uiso 1 1 calc R U . . .
H38C H 0.280456 0.122828 0.545804 0.075 Uiso 1 1 calc R U . . .
C40 C 0.8094(5) 0.1629(5) 0.3975(3) 0.0546(16) Uani 1 1 d 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
Ag1 O2 2.274(4) . ?
Ag1 N3 2.364(4) . ?
Ag1 N1 2.386(4) . ?
Ag1 N2 2.413(4) . ?
Ag2 O5 2.216(6) . ?
Ag2 N6 2.313(4) . ?
Ag2 O5' 2.32(3) . ?
Ag2 N5 2.452(4) . ?
Ag2 N4 2.465(4) . ?
As1 O1 1.640(3) . ?
As1 C7 1.941(5) . ?
As1 C1 1.942(5) . ?
As1 C13 1.942(5) . ?
As2 O4 1.640(3) . ?
As2 C33 1.932(4) . ?
As2 C27 1.935(5) . ?
As2 C21 1.940(5) . ?
F1 C20 1.324(6) . ?
F2 C20 1.364(6) . ?
F3 C20 1.347(6) . ?
F1' C20 1.328(9) . ?
F2' C20 1.354(8) . ?
F3' C20 1.329(8) . ?
F4 C40 1.355(8) . ?
F5 C40 1.313(8) . ?
F6 C40 1.345(8) . ?
F4' C40 1.367(8) . ?
F5' C40 1.387(7) . ?
F6' C40 1.324(7) . ?
O2 C19 1.253(7) . ?
O3 C19 1.210(7) . ?
C39 O6 1.226(16) . ?
C39 O5 1.227(13) . ?
C39 C40 1.524(10) . ?
C39' O6' 1.224(19) . ?
C39' O5' 1.230(16) . ?
C39' C40 1.50(3) . ?
N1 C5 1.339(6) . ?
N1 C1 1.347(6) . ?
N2 C7 1.341(6) . ?
N2 C11 1.348(6) . ?
N3 C17 1.345(6) . ?
N3 C13 1.349(6) . ?
N4 C25 1.344(6) . ?
N4 C21 1.344(6) . ?
N5 C27 1.345(6) . ?
N5 C31 1.349(6) . ?
N6 C37 1.350(6) . ?
N6 C33 1.350(6) . ?
C1 C2 1.367(7) . ?
C2 C3 1.392(8) . ?
C2 H2A 0.9500 . ?
C3 C4 1.363(9) . ?
C3 H3A 0.9500 . ?
C4 C5 1.397(8) . ?
C4 H4A 0.9500 . ?
C5 C6 1.499(8) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 C8 1.380(7) . ?
C8 C9 1.395(8) . ?
C8 H8A 0.9500 . ?
C9 C10 1.358(9) . ?
C9 H9A 0.9500 . ?
C10 C11 1.397(7) . ?
C10 H10A 0.9500 . ?
C11 C12 1.479(8) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.379(7) . ?
C14 C15 1.393(8) . ?
C14 H14A 0.9500 . ?
C15 C16 1.376(8) . ?
C15 H15A 0.9500 . ?
C16 C17 1.392(8) . ?
C16 H16A 0.9500 . ?
C17 C18 1.495(7) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C20 1.534(7) . ?
C21 C22 1.377(6) . ?
C22 C23 1.386(8) . ?
C22 H22A 0.9500 . ?
C23 C24 1.365(8) . ?
C23 H23A 0.9500 . ?
C24 C25 1.393(7) . ?
C24 H24A 0.9500 . ?
C25 C26 1.497(7) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.384(7) . ?
C28 C29 1.379(8) . ?
C28 H28A 0.9500 . ?
C29 C30 1.388(8) . ?
C29 H29A 0.9500 . ?
C30 C31 1.397(8) . ?
C30 H30A 0.9500 . ?
C31 C32 1.496(7) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C34 1.371(7) . ?
C34 C35 1.388(8) . ?
C34 H34A 0.9500 . ?
C35 C36 1.367(9) . ?
C35 H35A 0.9500 . ?
C36 C37 1.404(8) . ?
C36 H36A 0.9500 . ?
C37 C38 1.484(8) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?

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
O2 Ag1 N3 129.49(14) . . ?
O2 Ag1 N1 122.37(13) . . ?
N3 Ag1 N1 91.43(13) . . ?
O2 Ag1 N2 120.82(14) . . ?
N3 Ag1 N2 94.59(13) . . ?
N1 Ag1 N2 87.23(13) . . ?
O5 Ag2 N6 159.5(2) . . ?
N6 Ag2 O5' 122.2(7) . . ?
O5 Ag2 N5 103.5(2) . . ?
N6 Ag2 N5 89.92(13) . . ?
O5' Ag2 N5 133.9(7) . . ?
O5 Ag2 N4 106.4(2) . . ?
N6 Ag2 N4 87.59(13) . . ?
O5' Ag2 N4 117.2(6) . . ?
N5 Ag2 N4 94.24(13) . . ?
O1 As1 C7 112.2(2) . . ?
O1 As1 C1 110.93(19) . . ?
C7 As1 C1 106.29(19) . . ?
O1 As1 C13 110.4(2) . . ?
C7 As1 C13 107.96(18) . . ?
C1 As1 C13 108.98(18) . . ?
O4 As2 C33 110.61(19) . . ?
O4 As2 C27 110.5(2) . . ?
C33 As2 C27 106.76(18) . . ?
O4 As2 C21 111.97(18) . . ?
C33 As2 C21 107.93(18) . . ?
C27 As2 C21 108.87(18) . . ?
C19 O2 Ag1 106.7(3) . . ?
O6 C39 O5 128.8(9) . . ?
O6 C39 C40 114.4(9) . . ?
O5 C39 C40 116.8(11) . . ?
C39 O5 Ag2 113.0(7) . . ?
O6' C39' O5' 128(2) . . ?
O6' C39' C40 105(2) . . ?
O5' C39' C40 125(2) . . ?
C39' O5' Ag2 105(2) . . ?
C5 N1 C1 117.9(4) . . ?
C5 N1 Ag1 124.0(3) . . ?
C1 N1 Ag1 118.1(3) . . ?
C7 N2 C11 118.1(4) . . ?
C7 N2 Ag1 117.5(3) . . ?
C11 N2 Ag1 124.3(3) . . ?
C17 N3 C13 117.7(4) . . ?
C17 N3 Ag1 124.5(3) . . ?
C13 N3 Ag1 117.2(3) . . ?
C25 N4 C21 117.4(4) . . ?
C25 N4 Ag2 125.0(3) . . ?
C21 N4 Ag2 116.1(3) . . ?
C27 N5 C31 117.8(4) . . ?
C27 N5 Ag2 116.7(3) . . ?
C31 N5 Ag2 125.4(3) . . ?
C37 N6 C33 117.6(4) . . ?
C37 N6 Ag2 124.0(3) . . ?
C33 N6 Ag2 118.5(3) . . ?
N1 C1 C2 124.7(4) . . ?
N1 C1 As1 117.4(3) . . ?
C2 C1 As1 118.0(4) . . ?
C1 C2 C3 117.1(5) . . ?
C1 C2 H2A 121.5 . . ?
C3 C2 H2A 121.5 . . ?
C4 C3 C2 119.3(5) . . ?
C4 C3 H3A 120.3 . . ?
C2 C3 H3A 120.3 . . ?
C3 C4 C5 120.4(5) . . ?
C3 C4 H4A 119.8 . . ?
C5 C4 H4A 119.8 . . ?
N1 C5 C4 120.7(5) . . ?
N1 C5 C6 117.8(4) . . ?
C4 C5 C6 121.5(5) . . ?
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 124.7(5) . . ?
N2 C7 As1 117.5(3) . . ?
C8 C7 As1 117.7(4) . . ?
C7 C8 C9 116.7(5) . . ?
C7 C8 H8A 121.6 . . ?
C9 C8 H8A 121.6 . . ?
C10 C9 C8 119.3(5) . . ?
C10 C9 H9A 120.4 . . ?
C8 C9 H9A 120.4 . . ?
C9 C10 C11 121.1(5) . . ?
C9 C10 H10A 119.5 . . ?
C11 C10 H10A 119.5 . . ?
N2 C11 C10 120.1(5) . . ?
N2 C11 C12 117.8(4) . . ?
C10 C11 C12 122.1(5) . . ?
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 124.8(5) . . ?
N3 C13 As1 118.4(3) . . ?
C14 C13 As1 116.8(4) . . ?
C13 C14 C15 117.0(5) . . ?
C13 C14 H14A 121.5 . . ?
C15 C14 H14A 121.5 . . ?
C16 C15 C14 118.9(5) . . ?
C16 C15 H15A 120.5 . . ?
C14 C15 H15A 120.5 . . ?
C15 C16 C17 120.8(5) . . ?
C15 C16 H16A 119.6 . . ?
C17 C16 H16A 119.6 . . ?
N3 C17 C16 120.8(5) . . ?
N3 C17 C18 117.6(5) . . ?
C16 C17 C18 121.6(5) . . ?
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 . . ?
O3 C19 O2 129.2(5) . . ?
O3 C19 C20 117.7(5) . . ?
O2 C19 C20 113.0(4) . . ?
F1' C20 F3' 111.6(9) . . ?
F1 C20 F3 108.0(5) . . ?
F1' C20 F2' 110.0(9) . . ?
F3' C20 F2' 109.6(8) . . ?
F1 C20 F2 105.6(5) . . ?
F3 C20 F2 104.3(5) . . ?
F1 C20 C19 115.4(5) . . ?
F1' C20 C19 117.0(9) . . ?
F3' C20 C19 105.8(9) . . ?
F3 C20 C19 112.0(5) . . ?
F2' C20 C19 102.3(8) . . ?
F2 C20 C19 110.9(4) . . ?
N4 C21 C22 124.8(4) . . ?
N4 C21 As2 117.5(3) . . ?
C22 C21 As2 117.7(4) . . ?
C21 C22 C23 116.8(5) . . ?
C21 C22 H22A 121.6 . . ?
C23 C22 H22A 121.6 . . ?
C24 C23 C22 119.7(5) . . ?
C24 C23 H23A 120.1 . . ?
C22 C23 H23A 120.1 . . ?
C23 C24 C25 120.0(5) . . ?
C23 C24 H24A 120.0 . . ?
C25 C24 H24A 120.0 . . ?
N4 C25 C24 121.2(4) . . ?
N4 C25 C26 117.3(4) . . ?
C24 C25 C26 121.5(5) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N5 C27 C28 124.1(5) . . ?
N5 C27 As2 118.2(3) . . ?
C28 C27 As2 117.6(4) . . ?
C29 C28 C27 118.4(5) . . ?
C29 C28 H28A 120.8 . . ?
C27 C28 H28A 120.8 . . ?
C28 C29 C30 118.2(5) . . ?
C28 C29 H29A 120.9 . . ?
C30 C29 H29A 120.9 . . ?
C29 C30 C31 120.5(5) . . ?
C29 C30 H30A 119.7 . . ?
C31 C30 H30A 119.7 . . ?
N5 C31 C30 121.0(5) . . ?
N5 C31 C32 117.3(5) . . ?
C30 C31 C32 121.7(5) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
N6 C33 C34 124.7(4) . . ?
N6 C33 As2 118.8(3) . . ?
C34 C33 As2 116.5(4) . . ?
C33 C34 C35 117.6(5) . . ?
C33 C34 H34A 121.2 . . ?
C35 C34 H34A 121.2 . . ?
C36 C35 C34 119.0(5) . . ?
C36 C35 H35A 120.5 . . ?
C34 C35 H35A 120.5 . . ?
C35 C36 C37 120.7(5) . . ?
C35 C36 H36A 119.7 . . ?
C37 C36 H36A 119.7 . . ?
N6 C37 C36 120.4(5) . . ?
N6 C37 C38 117.2(5) . . ?
C36 C37 C38 122.4(5) . . ?
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 . . ?
F5 C40 F6 111.6(9) . . ?
F5 C40 F4 110.9(8) . . ?
F6 C40 F4 107.8(8) . . ?
F6' C40 F4' 108.5(7) . . ?
F6' C40 F5' 106.2(7) . . ?
F4' C40 F5' 103.3(7) . . ?
F6' C40 C39' 128.5(18) . . ?
F4' C40 C39' 99.2(12) . . ?
F5' C40 C39' 108(2) . . ?
F5 C40 C39 119.4(11) . . ?
F6 C40 C39 99.8(11) . . ?
F4 C40 C39 106.3(9) . . ?

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
O6 C39 O5 Ag2 4.5(17) . . . . ?
C40 C39 O5 Ag2 -173.1(7) . . . . ?
O6' C39' O5' Ag2 -20(7) . . . . ?
C40 C39' O5' Ag2 173(4) . . . . ?
C5 N1 C1 C2 0.0(7) . . . . ?
Ag1 N1 C1 C2 177.7(4) . . . . ?
C5 N1 C1 As1 179.7(3) . . . . ?
Ag1 N1 C1 As1 -2.7(4) . . . . ?
N1 C1 C2 C3 -0.7(8) . . . . ?
As1 C1 C2 C3 179.7(4) . . . . ?
C1 C2 C3 C4 1.1(8) . . . . ?
C2 C3 C4 C5 -1.0(8) . . . . ?
C1 N1 C5 C4 0.1(7) . . . . ?
Ag1 N1 C5 C4 -177.4(4) . . . . ?
C1 N1 C5 C6 179.3(4) . . . . ?
Ag1 N1 C5 C6 1.8(6) . . . . ?
C3 C4 C5 N1 0.4(8) . . . . ?
C3 C4 C5 C6 -178.8(5) . . . . ?
C11 N2 C7 C8 1.3(7) . . . . ?
Ag1 N2 C7 C8 -174.9(4) . . . . ?
C11 N2 C7 As1 -177.2(3) . . . . ?
Ag1 N2 C7 As1 6.5(4) . . . . ?
N2 C7 C8 C9 -1.0(7) . . . . ?
As1 C7 C8 C9 177.5(4) . . . . ?
C7 C8 C9 C10 -0.9(8) . . . . ?
C8 C9 C10 C11 2.4(9) . . . . ?
C7 N2 C11 C10 0.2(7) . . . . ?
Ag1 N2 C11 C10 176.2(4) . . . . ?
C7 N2 C11 C12 179.3(4) . . . . ?
Ag1 N2 C11 C12 -4.7(6) . . . . ?
C9 C10 C11 N2 -2.0(8) . . . . ?
C9 C10 C11 C12 178.9(5) . . . . ?
C17 N3 C13 C14 -0.2(6) . . . . ?
Ag1 N3 C13 C14 171.8(4) . . . . ?
C17 N3 C13 As1 -179.2(3) . . . . ?
Ag1 N3 C13 As1 -7.2(4) . . . . ?
N3 C13 C14 C15 -0.6(7) . . . . ?
As1 C13 C14 C15 178.4(3) . . . . ?
C13 C14 C15 C16 0.1(7) . . . . ?
C14 C15 C16 C17 1.1(7) . . . . ?
C13 N3 C17 C16 1.5(6) . . . . ?
Ag1 N3 C17 C16 -170.0(3) . . . . ?
C13 N3 C17 C18 -179.2(4) . . . . ?
Ag1 N3 C17 C18 9.4(6) . . . . ?
C15 C16 C17 N3 -1.9(7) . . . . ?
C15 C16 C17 C18 178.8(5) . . . . ?
Ag1 O2 C19 O3 -5.8(8) . . . . ?
Ag1 O2 C19 C20 172.0(3) . . . . ?
O3 C19 C20 F1 -10.2(8) . . . . ?
O2 C19 C20 F1 171.7(6) . . . . ?
O3 C19 C20 F1' 166.3(14) . . . . ?
O2 C19 C20 F1' -11.8(14) . . . . ?
O3 C19 C20 F3' -68.7(12) . . . . ?
O2 C19 C20 F3' 113.2(12) . . . . ?
O3 C19 C20 F3 113.8(7) . . . . ?
O2 C19 C20 F3 -64.3(7) . . . . ?
O3 C19 C20 F2' 46.0(12) . . . . ?
O2 C19 C20 F2' -132.1(12) . . . . ?
O3 C19 C20 F2 -130.2(6) . . . . ?
O2 C19 C20 F2 51.7(7) . . . . ?
C25 N4 C21 C22 1.9(7) . . . . ?
Ag2 N4 C21 C22 -164.9(4) . . . . ?
C25 N4 C21 As2 -178.4(3) . . . . ?
Ag2 N4 C21 As2 14.9(4) . . . . ?
N4 C21 C22 C23 -0.8(7) . . . . ?
As2 C21 C22 C23 179.5(4) . . . . ?
C21 C22 C23 C24 -0.3(8) . . . . ?
C22 C23 C24 C25 0.2(8) . . . . ?
C21 N4 C25 C24 -2.0(7) . . . . ?
Ag2 N4 C25 C24 163.5(4) . . . . ?
C21 N4 C25 C26 178.7(4) . . . . ?
Ag2 N4 C25 C26 -15.8(6) . . . . ?
C23 C24 C25 N4 1.0(8) . . . . ?
C23 C24 C25 C26 -179.7(5) . . . . ?
C31 N5 C27 C28 -2.3(6) . . . . ?
Ag2 N5 C27 C28 -179.7(4) . . . . ?
C31 N5 C27 As2 174.7(3) . . . . ?
Ag2 N5 C27 As2 -2.7(4) . . . . ?
N5 C27 C28 C29 1.9(7) . . . . ?
As2 C27 C28 C29 -175.1(4) . . . . ?
C27 C28 C29 C30 -0.4(7) . . . . ?
C28 C29 C30 C31 -0.5(8) . . . . ?
C27 N5 C31 C30 1.2(6) . . . . ?
Ag2 N5 C31 C30 178.4(3) . . . . ?
C27 N5 C31 C32 -177.7(4) . . . . ?
Ag2 N5 C31 C32 -0.6(6) . . . . ?
C29 C30 C31 N5 0.1(7) . . . . ?
C29 C30 C31 C32 179.0(5) . . . . ?
C37 N6 C33 C34 -1.2(7) . . . . ?
Ag2 N6 C33 C34 178.8(4) . . . . ?
C37 N6 C33 As2 179.9(3) . . . . ?
Ag2 N6 C33 As2 -0.2(4) . . . . ?
N6 C33 C34 C35 1.2(7) . . . . ?
As2 C33 C34 C35 -179.8(4) . . . . ?
C33 C34 C35 C36 -0.1(8) . . . . ?
C34 C35 C36 C37 -1.0(8) . . . . ?
C33 N6 C37 C36 0.0(7) . . . . ?
Ag2 N6 C37 C36 -180.0(4) . . . . ?
C33 N6 C37 C38 -179.4(4) . . . . ?
Ag2 N6 C37 C38 0.6(6) . . . . ?
C35 C36 C37 N6 1.1(8) . . . . ?
C35 C36 C37 C38 -179.5(5) . . . . ?
O6' C39' C40 F6' 140(3) . . . . ?
O5' C39' C40 F6' -51(6) . . . . ?
O6' C39' C40 F4' 17(4) . . . . ?
O5' C39' C40 F4' -174(5) . . . . ?
O6' C39' C40 F5' -91(4) . . . . ?
O5' C39' C40 F5' 79(5) . . . . ?
O6 C39 C40 F5 122.6(18) . . . . ?
O5 C39 C40 F5 -59.4(19) . . . . ?
O6 C39 C40 F6 0.9(17) . . . . ?
O5 C39 C40 F6 178.9(16) . . . . ?
O6 C39 C40 F4 -111.0(18) . . . . ?
O5 C39 C40 F4 66.9(18) . . . . ?

