# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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_p21_c
_database_code_depnum_ccdc_archive 'CCDC 1445401'
_audit_update_record             
;
2016-01-05 deposited with the CCDC.
2016-11-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C18 Br2 Co H0 N10 O2.50 W'
_chemical_formula_weight         798.88

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -0.8490 6.8722 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_symmetry_Int_Tables_number      14

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

_cell_length_a                   13.0471(10)
_cell_length_b                   13.5910(10)
_cell_length_c                   14.6790(10)
_cell_angle_alpha                90.00
_cell_angle_beta                 106.3410(10)
_cell_angle_gamma                90.00
_cell_volume                     2497.8(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    300(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      32.3

_exptl_crystal_description       platelet
_exptl_crystal_colour            'dark blue'
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.01
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.124
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1476
_exptl_absorpt_coefficient_mu    8.503
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.6758
_exptl_absorpt_correction_T_max  0.9198
_exptl_absorpt_process_details   HKL2000

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      300(2)
_diffrn_radiation_wavelength     0.68890
_diffrn_radiation_type           synchrotron
_diffrn_radiation_source         synchrotron
_diffrn_radiation_monochromator  Si
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       omega
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            53379
_diffrn_reflns_av_R_equivalents  0.0774
_diffrn_reflns_av_sigmaI/netI    0.0720
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.58
_diffrn_reflns_theta_max         32.30
_reflns_number_total             9651
_reflns_number_gt                7350
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Crystal Clear 3.8'
_computing_cell_refinement       HKL2000
_computing_data_reduction        HKL2000
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0598P)²+6.6261P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   none
_refine_ls_hydrogen_treatment    none
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         9651
_refine_ls_number_parameters     395
_refine_ls_number_restraints     36
_refine_ls_R_factor_all          0.0650
_refine_ls_R_factor_gt           0.0476
_refine_ls_wR_factor_ref         0.1486
_refine_ls_wR_factor_gt          0.1300
_refine_ls_goodness_of_fit_ref   1.117
_refine_ls_restrained_S_all      1.115
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1A Co 0.00026(12) 0.99942(10) 0.26957(7) 0.0104(2) Uani 0.80 1 d P . 1
W1A W 0.09616(2) 0.77375(2) 0.02463(2) 0.00853(7) Uani 0.80 1 d P . 1
Br1L Br 0.5091(7) 1.1219(5) 0.3987(15) 0.099(2) Uani 0.60 1 d P A 1
Br2L Br -0.5172(3) 0.9090(2) 0.1607(3) 0.0658(8) Uani 0.60 1 d P B 1
C1 C 0.0445(6) 0.8586(6) 0.1263(6) 0.0178(14) Uiso 0.80 1 d P . 1
N1 N 0.0245(5) 0.9041(4) 0.1847(5) 0.0184(11) Uiso 0.80 1 d P . 1
C2 C -0.0772(6) 0.7688(6) -0.0202(5) 0.0191(14) Uiso 0.80 1 d P . 1
N2 N -0.1693(10) 0.7640(10) -0.0540(10) 0.032(3) Uiso 0.60 1 d P . 1
C3 C 0.0582(6) 0.6559(5) -0.0760(6) 0.0160(13) Uiso 0.80 1 d P . 1
N3 N 0.0328(5) 0.5945(4) -0.1316(5) 0.0165(10) Uiso 0.80 1 d P . 1
C4 C 0.0475(4) 0.8595(4) -0.0993(4) 0.0220(10) Uiso 1 1 d . . 1
N4 N 0.0292(5) 0.9076(5) -0.1702(5) 0.0198(13) Uiso 0.80 1 d P . 1
C5 C 0.0512(5) 0.6541(4) 0.1051(4) 0.0235(10) Uiso 1 1 d . . 1
N5 N 0.0271(6) 0.5960(5) 0.1461(6) 0.0224(15) Uiso 0.80 1 d P . 1
C6 C 0.2295(5) 0.7372(5) 0.1445(5) 0.0179(11) Uiso 0.80 1 d P . 1
N6 N 0.3003(9) 0.7036(10) 0.2014(8) 0.019(2) Uiso 0.40 1 d P . 1
C7 C 0.1918(7) 0.9051(7) 0.0599(7) 0.0282(19) Uiso 0.80 1 d P . 1
N7 N 0.2432(7) 0.9768(7) 0.0786(7) 0.044(2) Uiso 0.80 1 d P . 1
C8 C 0.2307(8) 0.7474(7) -0.0312(7) 0.027(2) Uiso 0.80 1 d P . 1
N8 N 0.3059(10) 0.7389(8) -0.0569(9) 0.058(3) Uiso 0.80 1 d P . 1
N1L N 0.1527(8) 1.0334(11) 0.3011(12) 0.017(3) Uiso 0.60 1 d PD A 1
C2L C 0.2277(9) 0.9631(8) 0.3206(9) 0.026(3) Uiso 0.60 1 d PD A 1
C3L C 0.3362(11) 0.9881(10) 0.3467(11) 0.035(3) Uiso 0.60 1 d PD A 1
C4L C 0.3696(11) 1.0735(13) 0.3584(13) 0.042(4) Uiso 0.60 1 d PD A 1
C5L C 0.2879(11) 1.1570(10) 0.3405(12) 0.042(3) Uiso 0.60 1 d PD A 1
C6L C 0.1827(9) 1.1297(8) 0.3098(10) 0.031(2) Uiso 0.60 1 d PD A 1
N8L N -0.1520(17) 0.9639(15) 0.2388(14) 0.021(6) Uiso 0.60 1 d P B 1
C9L C -0.1977(8) 0.9480(7) 0.3088(7) 0.0260(18) Uiso 0.60 1 d P B 1
C10L C -0.3075(10) 0.9289(9) 0.2882(9) 0.036(2) Uiso 0.60 1 d P B 1
C11L C -0.3672(13) 0.9274(12) 0.1962(11) 0.036(3) Uiso 0.60 1 d P B 1
C12L C -0.3198(11) 0.9417(9) 0.1237(9) 0.038(3) Uiso 0.60 1 d P B 1
C13L C -0.2107(8) 0.9570(7) 0.1482(7) 0.0254(18) Uiso 0.60 1 d P B 1
Co1B Co 0.0002(5) 0.9977(4) 0.2365(4) 0.0161(9) Uani 0.20 1 d P . 2
W1B W 0.09645(9) 0.73312(16) 0.02225(8) 0.0188(2) Uani 0.20 1 d P . 2
Br1M Br 0.5158(13) 1.0930(18) 0.417(2) 0.071(3) Uani 0.20 1 d P C 2
Br2M Br -0.5160(4) 0.9085(5) 0.0800(6) 0.0688(17) Uani 0.20 1 d P D 2
C1B C 0.060(2) 0.848(2) 0.108(2) 0.015(5) Uiso 0.20 1 d P . 2
N1B N 0.036(2) 0.911(2) 0.153(2) 0.026(5) Uiso 0.20 1 d P . 2
C2B C -0.079(3) 0.738(3) -0.016(2) 0.026(7) Uiso 0.20 1 d P . 2
N2B N -0.1726(17) 0.7353(18) -0.041(2) 0.011(4) Uiso 0.20 1 d P . 2
N2C N -0.1674(16) 0.7639(18) -0.0255(17) 0.006(3) Uiso 0.20 1 d P . 2
C3B C 0.040(2) 0.650(2) -0.102(2) 0.017(5) Uiso 0.20 1 d P . 2
N3B N 0.018(2) 0.602(2) -0.171(2) 0.027(5) Uiso 0.20 1 d P . 2
N4B N 0.019(2) 0.907(2) -0.145(2) 0.026(6) Uiso 0.20 1 d P . 2
N5B N 0.030(2) 0.592(2) 0.172(2) 0.021(6) Uiso 0.20 1 d P . 2
C6B C 0.1940(19) 0.5946(17) 0.0339(17) 0.014(4) Uiso 0.20 1 d P . 2
N6B N 0.243(2) 0.521(2) 0.044(2) 0.032(6) Uiso 0.20 1 d P . 2
N6C N 0.3048(10) 0.7416(9) 0.2106(9) 0.018(2) Uiso 0.40 1 d P E 2
C7B C 0.193(3) 0.910(2) 0.033(3) 0.021(6) Uiso 0.20 1 d P F 2
N7B N 0.244(2) 0.979(2) 0.039(2) 0.030(6) Uiso 0.20 1 d P F 2
C8B C 0.2319(17) 0.7726(19) -0.0316(15) 0.005(4) Uiso 0.20 1 d P . 2
N8B N 0.3045(19) 0.7823(18) -0.0561(18) 0.021(4) Uiso 0.20 1 d P . 2
N1M N 0.1501(13) 1.042(3) 0.3141(18) 0.015(8) Uiso 0.20 1 d PD C 2
C2M C 0.2106(18) 1.040(2) 0.2539(14) 0.025(5) Uiso 0.20 1 d PD C 2
C3M C 0.3189(19) 1.066(2) 0.2860(17) 0.029(6) Uiso 0.20 1 d PD C 2
C4M C 0.3607(18) 1.097(3) 0.3670(18) 0.024(7) Uiso 0.20 1 d PD C 2
C5M C 0.3064(19) 1.070(2) 0.4436(15) 0.030(6) Uiso 0.20 1 d PD C 2
C6M C 0.1988(18) 1.053(2) 0.4086(15) 0.030(6) Uiso 0.20 1 d PD C 2
N8M N -0.1524(14) 0.9615(18) 0.1877(16) 0.021(5) Uiso 0.20 1 d PD D 2
C9M C -0.2106(19) 0.956(2) 0.2493(14) 0.023(5) Uiso 0.20 1 d PD D 2
C10M C -0.320(2) 0.935(4) 0.217(2) 0.054(12) Uiso 0.20 1 d PD D 2
C11M C -0.3700(18) 0.928(3) 0.133(2) 0.043(9) Uiso 0.20 1 d PD D 2
C12M C -0.3075(19) 0.928(2) 0.0588(16) 0.034(7) Uiso 0.20 1 d PD D 2
C13M C -0.2003(17) 0.947(2) 0.0935(14) 0.024(5) Uiso 0.20 1 d PD D 2
O3WM O -0.297(8) 0.739(6) 0.161(8) 0.17(3) Uiso 0.20 1 d P G 2
Br1N Br 0.5086(12) 1.1113(19) 0.368(2) 0.077(8) Uani 0.20 1 d P H 3
N1N N 0.150(2) 1.038(2) 0.281(2) 0.016(7) Uiso 0.20 1 d P H 3
C2N C 0.2290(17) 0.9636(15) 0.2971(18) 0.004(4) Uiso 0.20 1 d P H 3
C3N C 0.339(3) 0.986(2) 0.323(3) 0.021(7) Uiso 0.20 1 d P H 3
C4N C 0.362(2) 1.090(2) 0.330(2) 0.014(5) Uiso 0.20 1 d P H 3
C5N C 0.290(2) 1.154(2) 0.307(2) 0.019(5) Uiso 0.20 1 d P H 3
C6N C 0.184(2) 1.128(2) 0.279(2) 0.017(5) Uiso 0.20 1 d P H 3
Br2N Br -0.5052(9) 0.8740(7) 0.1582(15) 0.098(5) Uani 0.20 1 d P I 3
N8N N -0.151(4) 0.960(4) 0.231(4) 0.011(12) Uiso 0.20 1 d P I 3
C9N C -0.232(3) 1.038(2) 0.206(2) 0.028(6) Uiso 0.20 1 d P I 3
C10N C -0.337(3) 1.002(3) 0.183(3) 0.040(8) Uiso 0.20 1 d P I 3
C11N C -0.368(3) 0.914(3) 0.173(3) 0.026(7) Uiso 0.20 1 d P I 3
C12N C -0.296(6) 0.844(5) 0.189(5) 0.085(19) Uiso 0.20 1 d P I 3
C13N C -0.186(3) 0.870(3) 0.223(3) 0.040(8) Uiso 0.20 1 d P I 3
O1WA O -0.546(2) 0.742(2) -0.133(2) 0.031(6) Uiso 0.20 1 d P J 1
O2WA O -0.3646(9) 0.8477(8) -0.1184(8) 0.050(3) Uiso 0.60 1 d P K 1
O1WB O -0.5601(12) 0.8331(12) -0.1413(11) 0.043(3) Uiso 0.40 1 d P L 2
O1WC O -0.553(6) 0.671(5) -0.141(5) 0.058(16) Uiso 0.10 1 d P L 2
O2WB O -0.3635(13) 0.8483(12) -0.0746(13) 0.050(4) Uiso 0.40 1 d P M 2
O4W O -0.363(3) 0.652(2) -0.067(2) 0.055(8) Uiso 0.20 1 d P . .
O1WD O -0.5450(13) 0.7771(14) -0.1411(12) 0.043(4) Uiso 0.40 1 d P . .


_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
Co1A N1 1.884(6) . ?
Co1A N4 1.886(7) 3_575 ?
Co1A N3 1.890(6) 4_576 ?
Co1A N5 1.906(8) 2 ?
Co1A N1L 1.966(10) . ?
Co1A N8L 1.97(2) . ?
W1A C4 2.103(6) . ?
W1A C1 2.140(9) . ?
W1A C3 2.140(8) . ?
W1A C7 2.155(9) . ?
W1A C6 2.155(7) . ?
W1A C8 2.166(10) . ?
W1A C2 2.171(7) . ?
W1A C5 2.185(6) . ?
Br1L C4L 1.869(15) . ?
Br2L C11L 1.895(17) . ?
C1 N1 1.145(11) . ?
C2 N2 1.166(14) . ?
C3 N3 1.148(9) . ?
N3 Co1A 1.890(6) 4_575 ?
C4 N4 1.195(9) . ?
N4 Co1A 1.886(7) 3_575 ?
C5 N5 1.091(10) . ?
N5 Co1A 1.906(8) 2_545 ?
C6 N6 1.152(13) . ?
C7 N7 1.172(13) . ?
C8 N8 1.152(15) . ?
N1L C2L 1.340(17) . ?
N1L C6L 1.362(18) . ?
C2L C3L 1.400(17) . ?
C3L C4L 1.23(2) . ?
C4L C5L 1.53(2) . ?
C5L C6L 1.370(17) . ?
N8L C13L 1.34(2) . ?
N8L C9L 1.34(2) . ?
C9L C10L 1.402(16) . ?
C10L C11L 1.36(2) . ?
C11L C12L 1.39(2) . ?
C12L C13L 1.383(16) . ?
Co1B N4B 1.83(3) 3_575 ?
Co1B N1B 1.85(3) . ?
Co1B N3B 1.89(3) 4_576 ?
Co1B N5B 1.97(3) 2 ?
Co1B N8M 1.978(18) . ?
Co1B N1M 2.058(18) . ?
W1B C3B 2.10(3) . ?
W1B C1B 2.15(3) . ?
W1B C8B 2.20(2) . ?
W1B C2B 2.20(4) . ?
W1B C6B 2.25(2) . ?
Br1M C4M 1.95(3) . ?
Br2M C11M 1.86(2) . ?
C1B N1B 1.17(4) . ?
C2B N2B 1.17(4) . ?
C2B N2C 1.18(4) . ?
C3B N3B 1.16(4) . ?
N3B Co1B 1.89(3) 4_575 ?
N4B Co1B 1.83(3) 3_575 ?
N5B Co1B 1.97(3) 2_545 ?
C6B N6B 1.18(4) . ?
C7B N7B 1.15(4) . ?
C8B N8B 1.11(3) . ?
N1M C2M 1.341(18) . ?
N1M C6M 1.363(19) . ?
C2M C3M 1.402(19) . ?
C3M C4M 1.24(2) . ?
C4M C5M 1.53(2) . ?
C5M C6M 1.371(18) . ?
N8M C9M 1.337(18) . ?
N8M C13M 1.361(19) . ?
C9M C10M 1.401(19) . ?
C10M C11M 1.24(2) . ?
C11M C12M 1.53(2) . ?
C12M C13M 1.372(18) . ?
Br1N C4N 1.86(3) . ?
N1N C6N 1.30(4) . ?
N1N C2N 1.42(4) . ?
C2N C3N 1.40(4) . ?
C3N C4N 1.45(4) . ?
C4N C5N 1.26(4) . ?
C5N C6N 1.38(4) . ?
Br2N C11N 1.83(4) . ?
N8N C13N 1.30(6) . ?
N8N C9N 1.47(6) . ?
C9N C10N 1.40(5) . ?
C10N C11N 1.26(5) . ?
C11N C12N 1.32(8) . ?
C12N C13N 1.42(8) . ?
O1WB O1WD 0.786(18) . ?
O1WC O1WD 1.45(7) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Co1A N4 89.1(3) . 3_575 ?
N1 Co1A N3 90.0(3) . 4_576 ?
N4 Co1A N3 178.6(3) 3_575 4_576 ?
N1 Co1A N5 178.8(3) . 2 ?
N4 Co1A N5 90.4(3) 3_575 2 ?
N3 Co1A N5 90.5(3) 4_576 2 ?
N1 Co1A N1L 88.3(5) . . ?
N4 Co1A N1L 89.8(5) 3_575 . ?
N3 Co1A N1L 89.1(5) 4_576 . ?
N5 Co1A N1L 92.7(5) 2 . ?
N1 Co1A N8L 91.5(6) . . ?
N4 Co1A N8L 90.8(6) 3_575 . ?
N3 Co1A N8L 90.3(6) 4_576 . ?
N5 Co1A N8L 87.5(6) 2 . ?
N1L Co1A N8L 179.3(8) . . ?
C4 W1A C1 103.1(2) . . ?
C4 W1A C3 82.1(3) . . ?
C1 W1A C3 145.8(3) . . ?
C4 W1A C7 76.3(3) . . ?
C1 W1A C7 70.2(3) . . ?
C3 W1A C7 142.3(3) . . ?
C4 W1A C6 144.3(2) . . ?
C1 W1A C6 84.0(3) . . ?
C3 W1A C6 111.6(3) . . ?
C7 W1A C6 73.4(3) . . ?
C4 W1A C8 81.0(3) . . ?
C1 W1A C8 143.2(3) . . ?
C3 W1A C8 70.7(3) . . ?
C7 W1A C8 75.6(4) . . ?
C6 W1A C8 73.6(3) . . ?
C4 W1A C2 73.7(3) . . ?
C1 W1A C2 73.9(3) . . ?
C3 W1A C2 75.5(3) . . ?
C7 W1A C2 125.5(3) . . ?
C6 W1A C2 140.6(3) . . ?
C8 W1A C2 140.0(3) . . ?
C4 W1A C5 144.9(2) . . ?
C1 W1A C5 80.7(3) . . ?
C3 W1A C5 76.7(2) . . ?
C7 W1A C5 135.4(3) . . ?
C6 W1A C5 70.4(2) . . ?
C8 W1A C5 116.8(3) . . ?
C2 W1A C5 74.1(3) . . ?
N1 C1 W1A 175.0(6) . . ?
C1 N1 Co1A 169.1(7) . . ?
N2 C2 W1A 172.6(9) . . ?
N3 C3 W1A 176.6(6) . . ?
C3 N3 Co1A 173.7(6) . 4_575 ?
N4 C4 W1A 174.0(5) . . ?
C4 N4 Co1A 171.0(6) . 3_575 ?
N5 C5 W1A 178.2(6) . . ?
C5 N5 Co1A 172.9(7) . 2_545 ?
N6 C6 W1A 169.1(8) . . ?
N7 C7 W1A 179.5(10) . . ?
N8 C8 W1A 175.1(10) . . ?
C2L N1L C6L 119.5(9) . . ?
C2L N1L Co1A 120.8(10) . . ?
C6L N1L Co1A 119.5(9) . . ?
N1L C2L C3L 120.4(11) . . ?
C4L C3L C2L 123.8(13) . . ?
C3L C4L C5L 118.2(12) . . ?
C3L C4L Br1L 130.5(13) . . ?
C5L C4L Br1L 111.3(11) . . ?
C6L C5L C4L 116.2(11) . . ?
N1L C6L C5L 121.7(11) . . ?
C13L N8L C9L 119.7(17) . . ?
C13L N8L Co1A 120.2(13) . . ?
C9L N8L Co1A 120.0(13) . . ?
N8L C9L C10L 120.7(13) . . ?
C11L C10L C9L 118.9(12) . . ?
C10L C11L C12L 120.5(14) . . ?
C10L C11L Br2L 122.3(11) . . ?
C12L C11L Br2L 117.2(12) . . ?
C13L C12L C11L 118.0(12) . . ?
N8L C13L C12L 121.9(13) . . ?
N4B Co1B N1B 88.3(14) 3_575 . ?
N4B Co1B N3B 179.1(14) 3_575 4_576 ?
N1B Co1B N3B 91.2(13) . 4_576 ?
N4B Co1B N5B 91.9(13) 3_575 2 ?
N1B Co1B N5B 177.1(12) . 2 ?
N3B Co1B N5B 88.6(13) 4_576 2 ?
N4B Co1B N8M 89.7(12) 3_575 . ?
N1B Co1B N8M 90.8(11) . . ?
N3B Co1B N8M 89.6(12) 4_576 . ?
N5B Co1B N8M 92.1(11) 2 . ?
N4B Co1B N1M 96.4(14) 3_575 . ?
N1B Co1B N1M 100.3(11) . . ?
N3B Co1B N1M 84.4(14) 4_576 . ?
N5B Co1B N1M 76.8(11) 2 . ?
N8M Co1B N1M 167.5(8) . . ?
C3B W1B C1B 145.4(11) . . ?
C3B W1B C8B 86.7(10) . . ?
C1B W1B C8B 111.6(10) . . ?
C3B W1B C2B 72.8(12) . . ?
C1B W1B C2B 75.1(12) . . ?
C8B W1B C2B 141.7(11) . . ?
C3B W1B C6B 70.6(10) . . ?
C1B W1B C6B 141.1(10) . . ?
C8B W1B C6B 74.7(9) . . ?
C2B W1B C6B 124.7(12) . . ?
N1B C1B W1B 177(3) . . ?
C1B N1B Co1B 172(3) . . ?
N2B C2B N2C 21.9(14) . . ?
N2B C2B W1B 175(3) . . ?
N2C C2B W1B 163(3) . . ?
N3B C3B W1B 173(3) . . ?
C3B N3B Co1B 168(3) . 4_575 ?
N6B C6B W1B 176(2) . . ?
N8B C8B W1B 172(2) . . ?
C2M N1M C6M 118.7(13) . . ?
C2M N1M Co1B 105.8(14) . . ?
C6M N1M Co1B 134.0(16) . . ?
N1M C2M C3M 119.8(14) . . ?
C4M C3M C2M 122.7(17) . . ?
C3M C4M C5M 116.7(16) . . ?
C3M C4M Br1M 119(2) . . ?
C5M C4M Br1M 111.1(18) . . ?
C6M C5M C4M 113.7(14) . . ?
N1M C6M C5M 122.3(15) . . ?
C9M N8M C13M 119.6(13) . . ?
C9M N8M Co1B 118.3(15) . . ?
C13M N8M Co1B 122.1(15) . . ?
N8M C9M C10M 120.3(15) . . ?
C11M C10M C9M 123.4(18) . . ?
C10M C11M C12M 118.6(16) . . ?
C10M C11M Br2M 128(2) . . ?
C12M C11M Br2M 113.1(18) . . ?
C13M C12M C11M 115.3(14) . . ?
N8M C13M C12M 122.2(15) . . ?
C6N N1N C2N 116(2) . . ?
C3N C2N N1N 122(2) . . ?
C2N C3N C4N 114(3) . . ?
C5N C4N C3N 122(3) . . ?
C5N C4N Br1N 127(2) . . ?
C3N C4N Br1N 111(2) . . ?
C4N C5N C6N 121(3) . . ?
N1N C6N C5N 124(3) . . ?
C13N N8N C9N 116(4) . . ?
C10N C9N N8N 113(3) . . ?
C11N C10N C9N 128(4) . . ?
C10N C11N C12N 119(5) . . ?
C10N C11N Br2N 125(3) . . ?
C12N C11N Br2N 115(4) . . ?
C11N C12N C13N 118(6) . . ?
N8N C13N C12N 124(5) . . ?
O1WB O1WD O1WC 161(4) . . ?

_diffrn_measured_fraction_theta_max 0.988
_diffrn_reflns_theta_full        32.30
_diffrn_measured_fraction_theta_full 0.988
_refine_diff_density_max         2.719
_refine_diff_density_min         -4.593
_refine_diff_density_rms         0.300
####################################################################### 
# 
# 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_Br8_C72_Co4_N40_O8_W4
_database_code_depnum_ccdc_archive 'CCDC 1455944'
_audit_update_record             
;
2016-09-23 deposited with the CCDC.
2016-11-14 downloaded from the CCDC.
;
#==============================================================================
# CHEMICAL DATA

_chemical_name_systematic        
;
    ?
;
_chemical_name_common            'Photo-induced phase'
_chemical_formula_structural     ?
_chemical_formula_analytical     ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C18 Br2 Co N10 O2 W'
_chemical_formula_weight         790.840
_chemical_melting_point          ?
_chemical_compound_source        ?

#==============================================================================
# CRYSTAL DATA

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_Int_Tables_number      14

loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y+1/2,z+1/2

_cell_length_a                   13.193(10)
_cell_length_b                   13.949(11)
_cell_length_c                   15.040(12)
_cell_angle_alpha                90
_cell_angle_beta                 107.35(9)
_cell_angle_gamma                90
_cell_volume                     2642(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    13
_rigaku_reference_intensity_ratio 1.56

_exptl_crystal_density_diffrn    1.9883
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1460.00
_pd_char_colour                  red

#===============================================================================

# EXPERIMENTAL DATA

_exptl_special_details           
; ?
;

# The following item is used to identify the equipment used to record
# the powder pattern when the diffractogram was measured at a laboratory
# other than the authors' home institution, e.g. when neutron or synchrotron
# radiation is used.

_pd_instr_location               
; ?
;
_pd_calibration_special_details  
# description of the method used
# to calibrate the instrument
; ?
;

_diffrn_ambient_temperature      13
_diffrn_source                   'X-ray tube'
_diffrn_source_target            Cu
_diffrn_source_type              ?
_diffrn_measurement_device_type  'Ultima IV'
_diffrn_detector                 'D/tex Ultra'
_diffrn_detector_type            ?

_pd_meas_scan_method             step # options are 'step', 'cont',
#' 'tof', 'fixed' or
# 'disp' (= dispersive)
_pd_meas_special_details         
; ?
;

loop_
_diffrn_radiation_type
_diffrn_radiation_wavelength
_diffrn_radiation_wavelength_wt
'Cu K\a~1~' 1.540593 0.666667
'Cu K\a~2~' 1.544427 0.333333
_diffrn_radiation_monochromator  none

# The following four items give details of the measured (not processed)
# powder pattern.  Angles are in degrees.

_pd_meas_number_of_points        1751
_pd_meas_2theta_range_min        5.0000
_pd_meas_2theta_range_max        40.0000
_pd_meas_2theta_range_inc        0.0200

# The following three items are used for time-of-flight measurements only.

_pd_instr_dist_src/spec          ?
_pd_instr_dist_spec/detc         ?
_pd_meas_2theta_fixed            ?

#===============================================================================

# REFINEMENT DATA

# The next three items are given as text.

_pd_calc_method                  'Rietveld Refinement'
_pd_proc_ls_prof_R_factor        0.0033
_pd_proc_ls_prof_wR_factor       0.0044
_pd_proc_ls_prof_wR_expected     0.0037
_refine_ls_R_I_factor            ?
_refine_ls_R_Fsqd_factor         ?
_refine_ls_R_factor_all          ?
# The following item is the same as CHI, the square root of 'CHI squared'
_refine_ls_goodness_of_fit_all   1.1814

_refine_ls_number_parameters     13
_refine_ls_number_restraints     0
_refine_ls_number_constraints    6

_pd_proc_2theta_range_min        5.0000
_pd_proc_2theta_range_max        40.0000
_pd_proc_2theta_range_inc        0.0200
_pd_proc_wavelength              ?

_pd_block_diffractogram_id       ?

# Give appropriate details in the next two text fields.

_pd_proc_info_excluded_regions   ?
_pd_proc_info_data_reduction     ?

#===============================================================================

# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_adp_type
_atom_site_U_iso_or_equiv
_atom_site_type_symbol
W 0.09525 0.78031 0.02343 1 4 e Uiso 0.01267 W
C1 0.03542 0.85454 0.12578 1 4 e Uiso 0.01456 C
N1 0.01124 0.89387 0.18335 1 4 e Uiso 0.01583 N
C2 0.04412 0.66672 0.09967 1 4 e Uiso 0.01456 C
N2 0.013 0.60562 0.1361 1 4 e Uiso 0.01583 N
C3 0.04615 0.66218 -0.07009 1 4 e Uiso 0.01456 C
N3 0.02691 0.59911 -0.12006 1 4 e Uiso 0.01583 N
C4 0.04449 0.86363 -0.10089 1 4 e Uiso 0.01456 C
N4 0.02528 0.90775 -0.16643 1 4 e Uiso 0.01583 N
C5 -0.07644 0.78644 -0.00752 1 4 e Uiso 0.019 C
N5 -0.16783 0.7898 -0.03067 1 4 e Uiso 0.03166 N
C6 0.20896 0.7295 0.14886 1 4 e Uiso 0.019 C
N6 0.27362 0.70635 0.21411 1 4 e Uiso 0.03166 N
C7 0.1918 0.9051 0.0599 1 4 e Uiso 0.019 C
N7 0.2432 0.9768 0.0786 1 4 e Uiso 0.03166 N
C8 0.21432 0.74165 -0.048 1 4 e Uiso 0.019 C
N8 0.27642 0.71948 -0.0873 1 4 e Uiso 0.03166 N
Co 0.00196 0.99894 0.27402 1 4 e Uiso 0.01267 Co
N1L 0.16125 1.03706 0.3081 1 4 e Uiso 0.01583 N
C2L 0.23715 0.97001 0.32417 1 4 e Uiso 0.038 C
C3L 0.34236 0.99515 0.34566 1 4 e Uiso 0.038 C
C4L 0.36789 1.08772 0.34073 1 4 e Uiso 0.038 C
C5L 0.29022 1.15633 0.33321 1 4 e Uiso 0.038 C
C6L 0.18574 1.12887 0.31171 1 4 e Uiso 0.038 C
Br1L 0.5127 1.12076 0.37042 1 4 e Uiso 0.05699 Br
N8L -0.1583 0.96466 0.23765 1 4 e Uiso 0.01583 N
C9L -0.20574 0.94973 0.30643 1 4 e Uiso 0.038 C
C10L -0.31182 0.92809 0.28597 1 4 e Uiso 0.038 C
C11L -0.3686 0.93105 0.19376 1 4 e Uiso 0.038 C
C12L -0.31746 0.93683 0.12312 1 4 e Uiso 0.038 C
C13L -0.21116 0.9581 0.14658 1 4 e Uiso 0.038 C
Br2L -0.51498 0.90385 0.16086 1 4 e Uiso 0.05699 Br
O1 -0.545 0.7771 -0.1411 1 4 e Uiso 0.05699 O
O2 -0.3646 0.8477 -0.1184 1 4 e Uiso 0.05699 O

#===============================================================================

#10. GEOMETRICAL PARAMETERS

_geom_special_details            ?

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
W C7 2.13 . 1_555 ?
W C4 2.1327 . 1_555 ?
W C3 2.1377 . 1_555 ?
W C6 2.1503 . 1_555 ?
W C5 2.1739 . 1_555 ?
W C2 2.1775 . 1_555 ?
W C1 2.1885 . 1_555 ?
W C8 2.2179 . 1_555 ?
C1 N1 1.1477 . 1_555 ?
C1 W 2.1885 . 1_555 ?
C1 C5 2.3098 . 1_555 ?
C1 C7 2.6372 . 1_555 ?
C1 C2 2.6567 . 1_555 ?
C1 C6 2.8161 . 1_555 ?
N1 C1 1.1477 . 1_555 ?
N1 Co 2.0303 . 1_555 ?
N1 N8L 2.7811 . 1_555 ?
N1 N3 2.9034 . 4_565 ?
N1 C13L 2.958 . 1_555 ?
C2 N2 1.153 . 1_555 ?
C2 W 2.1775 . 1_555 ?
C2 C6 2.2548 . 1_555 ?
C2 C5 2.5275 . 1_555 ?
C2 C3 2.5621 . 1_555 ?
C2 C1 2.6567 . 1_555 ?
N2 C2 1.153 . 1_555 ?
N2 Co 2.0591 . 2_545 ?
N2 N1L 2.838 . 2_545 ?
N2 N3 2.9009 . 3_565 ?
N2 N4 2.9317 . 4_565 ?
N2 C6L 2.9704 . 2_545 ?
N2 N8L 2.9959 . 2_545 ?
C3 N3 1.1355 . 1_555 ?
C3 W 2.1377 . 1_555 ?
C3 C8 2.4129 . 1_555 ?
C3 C2 2.5621 . 1_555 ?
C3 C5 2.7228 . 1_555 ?
C3 C4 2.847 . 1_555 ?
N3 C3 1.1355 . 1_555 ?
N3 Co 2.0504 . 4_564 ?
N3 N8L 2.8676 . 4_564 ?
N3 N2 2.9009 . 3_565 ?
N3 N1 2.9034 . 4_564 ?
C4 N4 1.125 . 1_555 ?
C4 W 2.1327 . 1_555 ?
C4 C5 2.6482 . 1_555 ?
C4 C7 2.6752 . 1_555 ?
C4 C8 2.7359 . 1_555 ?
C4 C3 2.847 . 1_555 ?
N4 C4 1.125 . 1_555 ?
N4 N2 2.9317 . 4_564 ?
C5 N5 1.1519 . 1_555 ?
C5 W 2.1739 . 1_555 ?
C5 C1 2.3098 . 1_555 ?
C5 C2 2.5275 . 1_555 ?
C5 C4 2.6482 . 1_555 ?
C5 C3 2.7228 . 1_555 ?
N5 C5 1.1519 . 1_555 ?
N5 O2 2.6626 . 1_555 ?
C6 N6 1.1383 . 1_555 ?
C6 W 2.1503 . 1_555 ?
C6 C2 2.2548 . 1_555 ?
C6 C7 2.7678 . 1_555 ?
C6 C1 2.8161 . 1_555 ?
C6 C8 2.9874 . 1_555 ?
N6 C6 1.1383 . 1_555 ?
N6 O1 2.7228 . 4_665 ?
C7 N7 1.1939 . 1_555 ?
C7 W 2.13 . 1_555 ?
C7 C1 2.6372 . 1_555 ?
C7 C4 2.6752 . 1_555 ?
C7 C6 2.7678 . 1_555 ?
C7 C8 2.8649 . 1_555 ?
N7 C7 1.1939 . 1_555 ?
C8 N8 1.1853 . 1_555 ?
C8 W 2.2179 . 1_555 ?
C8 C3 2.4129 . 1_555 ?
C8 C4 2.7359 . 1_555 ?
C8 C7 2.8649 . 1_555 ?
C8 C6 2.9874 . 1_555 ?
N8 C8 1.1853 . 1_555 ?
N8 O1 2.8264 . 1_655 ?
N8 C2L 2.9354 . 4_564 ?
Co N1 2.0303 . 1_555 ?
Co N3 2.0504 . 4_565 ?
Co N2 2.0591 . 2_555 ?
Co N8L 2.0757 . 1_555 ?
Co N1L 2.0783 . 1_555 ?
Co C6L 2.9437 . 1_555 ?
Co C13L 2.9478 . 1_555 ?
Co C2L 2.9939 . 1_555 ?
N1L C6L 1.3179 . 1_555 ?
N1L C2L 1.3385 . 1_555 ?
N1L Co 2.0783 . 1_555 ?
N1L C5L 2.3286 . 1_555 ?
N1L C3L 2.359 . 1_555 ?
N1L C4L 2.7156 . 1_555 ?
N1L N2 2.838 . 2_555 ?
C2L N1L 1.3385 . 1_555 ?
C2L C3L 1.3735 . 1_555 ?
C2L C6L 2.3086 . 1_555 ?
C2L C4L 2.3403 . 1_555 ?
C2L C5L 2.6845 . 1_555 ?
C2L N8 2.9354 . 4_565 ?
C2L Co 2.9939 . 1_555 ?
C3L C4L 1.3421 . 1_555 ?
C3L C2L 1.3735 . 1_555 ?
C3L C5L 2.3423 . 1_555 ?
C3L N1L 2.359 . 1_555 ?
C3L C6L 2.7167 . 1_555 ?
C3L Br1L 2.7857 . 1_555 ?
C4L C3L 1.3421 . 1_555 ?
C4L C5L 1.3819 . 1_555 ?
C4L Br1L 1.8849 . 1_555 ?
C4L C2L 2.3403 . 1_555 ?
C4L C6L 2.381 . 1_555 ?
C4L N1L 2.7156 . 1_555 ?
C5L C6L 1.3731 . 1_555 ?
C5L C4L 1.3819 . 1_555 ?
C5L N1L 2.3286 . 1_555 ?
C5L C3L 2.3423 . 1_555 ?
C5L C2L 2.6845 . 1_555 ?
C5L Br1L 2.8627 . 1_555 ?
C6L N1L 1.3179 . 1_555 ?
C6L C5L 1.3731 . 1_555 ?
C6L C2L 2.3086 . 1_555 ?
C6L C4L 2.381 . 1_555 ?
C6L C3L 2.7167 . 1_555 ?
C6L Co 2.9437 . 1_555 ?
C6L N2 2.9704 . 2_555 ?
Br1L C4L 1.8849 . 1_555 ?
Br1L C3L 2.7857 . 1_555 ?
Br1L C5L 2.8627 . 1_555 ?
N8L C13L 1.342 . 1_555 ?
N8L C9L 1.3753 . 1_555 ?
N8L Co 2.0757 . 1_555 ?
N8L C12L 2.3173 . 1_555 ?
N8L C10L 2.4018 . 1_555 ?
N8L C11L 2.6946 . 1_555 ?
N8L N1 2.7811 . 1_555 ?
N8L N3 2.8676 . 4_565 ?
N8L N2 2.9959 . 2_555 ?
C9L C10L 1.3739 . 1_555 ?
C9L N8L 1.3753 . 1_555 ?
C9L C11L 2.3204 . 1_555 ?
C9L C13L 2.3867 . 1_555 ?
C9L C12L 2.717 . 1_555 ?
C10L C11L 1.3662 . 1_555 ?
C10L C9L 1.3739 . 1_555 ?
C10L N8L 2.4018 . 1_555 ?
C10L C12L 2.4312 . 1_555 ?
C10L Br2L 2.7984 . 1_555 ?
C10L C13L 2.8274 . 1_555 ?
C11L C10L 1.3662 . 1_555 ?
C11L C12L 1.4206 . 1_555 ?
C11L Br2L 1.8837 . 1_555 ?
C11L C9L 2.3204 . 1_555 ?
C11L C13L 2.4165 . 1_555 ?
C11L N8L 2.6946 . 1_555 ?
C12L C13L 1.3727 . 1_555 ?
C12L C11L 1.4206 . 1_555 ?
C12L N8L 2.3173 . 1_555 ?
C12L C10L 2.4312 . 1_555 ?
C12L C9L 2.717 . 1_555 ?
C12L Br2L 2.8647 . 1_555 ?
C13L N8L 1.342 . 1_555 ?
C13L C12L 1.3727 . 1_555 ?
C13L C9L 2.3867 . 1_555 ?
C13L C11L 2.4165 . 1_555 ?
C13L C10L 2.8274 . 1_555 ?
C13L Co 2.9478 . 1_555 ?
C13L N1 2.958 . 1_555 ?
Br2L C11L 1.8837 . 1_555 ?
Br2L C10L 2.7984 . 1_555 ?
Br2L C12L 2.8647 . 1_555 ?
O1 O2 2.5032 . 1_555 ?
O1 N6 2.7228 . 4_464 ?
O1 N8 2.8264 . 1_455 ?
O2 O1 2.5032 . 1_555 ?
O2 N5 2.6626 . 1_555 ?

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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C7 W C4 77.7446 1_555 . 1_555 ?
C7 W C3 147.1401 1_555 . 1_555 ?
C7 W C6 80.5755 1_555 . 1_555 ?
C7 W C5 121.8648 1_555 . 1_555 ?
C7 W C2 135.5968 1_555 . 1_555 ?
C7 W C1 75.2643 1_555 . 1_555 ?
C7 W C8 82.408 1_555 . 1_555 ?
C4 W C3 83.6213 1_555 . 1_555 ?
C4 W C6 154.5931 1_555 . 1_555 ?
C4 W C5 75.8846 1_555 . 1_555 ?
C4 W C2 142.4288 1_555 . 1_555 ?
C4 W C1 105.903 1_555 . 1_555 ?
C4 W C8 77.9026 1_555 . 1_555 ?
C3 W C6 108.5671 1_555 . 1_555 ?
C3 W C5 78.316 1_555 . 1_555 ?
C3 W C2 72.8375 1_555 . 1_555 ?
C3 W C1 136.5036 1_555 . 1_555 ?
C3 W C8 67.2507 1_555 . 1_555 ?
C6 W C5 127.6334 1_555 . 1_555 ?
C6 W C2 62.7949 1_555 . 1_555 ?
C6 W C1 80.9364 1_555 . 1_555 ?
C6 W C8 86.2844 1_555 . 1_555 ?
C5 W C2 71.0199 1_555 . 1_555 ?
C5 W C1 63.9387 1_555 . 1_555 ?
C5 W C8 138.5136 1_555 . 1_555 ?
C2 W C1 74.9616 1_555 . 1_555 ?
C2 W C8 116.9696 1_555 . 1_555 ?
C1 W C8 155.7638 1_555 . 1_555 ?
N1 C1 W 175.2206 1_555 . 1_555 ?
N1 C1 C5 127.0158 1_555 . 1_555 ?
N1 C1 C7 125.4655 1_555 . 1_555 ?
N1 C1 C2 128.0893 1_555 . 1_555 ?
N1 C1 C6 126.9946 1_555 . 1_555 ?
W C1 C5 57.7239 1_555 . 1_555 ?
W C1 C7 51.3608 1_555 . 1_555 ?
W C1 C2 52.332 1_555 . 1_555 ?
W C1 C6 48.9406 1_555 . 1_555 ?
C5 C1 C7 98.7895 1_555 . 1_555 ?
C5 C1 C2 60.7067 1_555 . 1_555 ?
C5 C1 C6 97.9203 1_555 . 1_555 ?
C7 C1 C2 97.7624 1_555 . 1_555 ?
C7 C1 C6 60.8949 1_555 . 1_555 ?
C2 C1 C6 48.5531 1_555 . 1_555 ?
C1 N1 Co 159.6825 1_555 . 1_555 ?
C1 N1 N8L 145.0947 1_555 . 1_555 ?
C1 N1 N3 146.4081 1_555 . 4_565 ?
C1 N1 C13L 119.1511 1_555 . 1_555 ?
Co N1 N8L 48.0561 1_555 . 1_555 ?
Co N1 N3 44.9209 1_555 . 4_565 ?
Co N1 C13L 69.6227 1_555 . 1_555 ?
N8L N1 N3 60.5441 1_555 . 4_565 ?
N8L N1 C13L 26.8192 1_555 . 1_555 ?
N3 N1 C13L 86.8818 4_565 . 1_555 ?
N2 C2 W 176.6106 1_555 . 1_555 ?
N2 C2 C6 125.2023 1_555 . 1_555 ?
N2 C2 C5 123.092 1_555 . 1_555 ?
N2 C2 C3 124.4941 1_555 . 1_555 ?
N2 C2 C1 128.4274 1_555 . 1_555 ?
W C2 C6 58.0114 1_555 . 1_555 ?
W C2 C5 54.4229 1_555 . 1_555 ?
W C2 C3 52.8644 1_555 . 1_555 ?
W C2 C1 52.7064 1_555 . 1_555 ?
C6 C2 C5 108.3362 1_555 . 1_555 ?
C6 C2 C3 92.3434 1_555 . 1_555 ?
C6 C2 C1 69.4184 1_555 . 1_555 ?
C5 C2 C3 64.6789 1_555 . 1_555 ?
C5 C2 C1 52.8438 1_555 . 1_555 ?
C3 C2 C1 100.6859 1_555 . 1_555 ?
C2 N2 Co 164.5013 1_555 . 2_545 ?
C2 N2 N1L 145.5139 1_555 . 2_545 ?
C2 N2 N3 140.3291 1_555 . 3_565 ?
C2 N2 N4 127.4823 1_555 . 4_565 ?
C2 N2 C6L 120.8199 1_555 . 2_545 ?
C2 N2 N8L 122.3525 1_555 . 2_545 ?
Co N2 N1L 46.9731 2_545 . 2_545 ?
Co N2 N3 44.9752 2_545 . 3_565 ?
Co N2 N4 43.6231 2_545 . 4_565 ?
Co N2 C6L 68.9277 2_545 . 2_545 ?
Co N2 N8L 43.7864 2_545 . 2_545 ?
N1L N2 N3 63.2508 2_545 . 3_565 ?
N1L N2 N4 58.9302 2_545 . 4_565 ?
N1L N2 C6L 26.101 2_545 . 2_545 ?
N1L N2 N8L 90.7474 2_545 . 2_545 ?
N3 N2 N4 88.5931 3_565 . 4_565 ?
N3 N2 C6L 88.6724 3_565 . 2_545 ?
N3 N2 N8L 58.1675 3_565 . 2_545 ?
N4 N2 C6L 61.6873 4_565 . 2_545 ?
N4 N2 N8L 58.973 4_565 . 2_545 ?
C6L N2 N8L 110.6439 2_545 . 2_545 ?
N3 C3 W 175.3678 1_555 . 1_555 ?
N3 C3 C8 117.5128 1_555 . 1_555 ?
N3 C3 C2 127.7335 1_555 . 1_555 ?
N3 C3 C5 133.1075 1_555 . 1_555 ?
N3 C3 C4 131.8861 1_555 . 1_555 ?
W C3 C8 57.9608 1_555 . 1_555 ?
W C3 C2 54.2981 1_555 . 1_555 ?
W C3 C5 51.4326 1_555 . 1_555 ?
W C3 C4 48.1145 1_555 . 1_555 ?
C8 C3 C2 97.693 1_555 . 1_555 ?
C8 C3 C5 106.0524 1_555 . 1_555 ?
C8 C3 C4 62.0364 1_555 . 1_555 ?
C2 C3 C5 57.0458 1_555 . 1_555 ?
C2 C3 C4 97.81 1_555 . 1_555 ?
C5 C3 C4 56.7263 1_555 . 1_555 ?
C3 N3 Co 169.5547 1_555 . 4_564 ?
C3 N3 N8L 134.9759 1_555 . 4_564 ?
C3 N3 N2 144.7804 1_555 . 3_565 ?
C3 N3 N1 125.5798 1_555 . 4_564 ?
Co N3 N8L 46.3381 4_564 . 4_564 ?
Co N3 N2 45.2191 4_564 . 3_565 ?
Co N3 N1 44.3653 4_564 . 4_564 ?
N8L N3 N2 62.5753 4_564 . 3_565 ?
N8L N3 N1 57.6164 4_564 . 4_564 ?
N2 N3 N1 89.5689 3_565 . 4_564 ?
N4 C4 W 174.9221 1_555 . 1_555 ?
N4 C4 C5 132.3083 1_555 . 1_555 ?
N4 C4 C7 125.9351 1_555 . 1_555 ?
N4 C4 C8 123.0897 1_555 . 1_555 ?
N4 C4 C3 132.1678 1_555 . 1_555 ?
W C4 C5 52.7604 1_555 . 1_555 ?
W C4 C7 51.0816 1_555 . 1_555 ?
W C4 C8 52.4364 1_555 . 1_555 ?
W C4 C3 48.2641 1_555 . 1_555 ?
C5 C4 C7 89.9261 1_555 . 1_555 ?
C5 C4 C8 99.4165 1_555 . 1_555 ?
C5 C4 C3 59.2713 1_555 . 1_555 ?
C7 C4 C8 63.925 1_555 . 1_555 ?
C7 C4 C3 95.6285 1_555 . 1_555 ?
C8 C4 C3 51.1669 1_555 . 1_555 ?
C4 N4 N2 141.5166 1_555 . 4_564 ?
N5 C5 W 175.0224 1_555 . 1_555 ?
N5 C5 C1 125.8663 1_555 . 1_555 ?
N5 C5 C2 128.5043 1_555 . 1_555 ?
N5 C5 C4 124.403 1_555 . 1_555 ?
N5 C5 C3 126.6943 1_555 . 1_555 ?
W C5 C1 58.3374 1_555 . 1_555 ?
W C5 C2 54.5572 1_555 . 1_555 ?
W C5 C4 51.355 1_555 . 1_555 ?
W C5 C3 50.2514 1_555 . 1_555 ?
C1 C5 C2 66.4496 1_555 . 1_555 ?
C1 C5 C4 87.8816 1_555 . 1_555 ?
C1 C5 C3 105.675 1_555 . 1_555 ?
C2 C5 C4 104.0534 1_555 . 1_555 ?
C2 C5 C3 58.2753 1_555 . 1_555 ?
C4 C5 C3 64.0024 1_555 . 1_555 ?
C5 N5 O2 160.0717 1_555 . 1_555 ?
N6 C6 W 175.7553 1_555 . 1_555 ?
N6 C6 C2 125.0437 1_555 . 1_555 ?
N6 C6 C7 126.8733 1_555 . 1_555 ?
N6 C6 C1 130.8949 1_555 . 1_555 ?
N6 C6 C8 129.5966 1_555 . 1_555 ?
W C6 C2 59.1937 1_555 . 1_555 ?
W C6 C7 49.3912 1_555 . 1_555 ?
W C6 C1 50.123 1_555 . 1_555 ?
W C6 C8 47.8043 1_555 . 1_555 ?
C2 C6 C7 104.67 1_555 . 1_555 ?
C2 C6 C1 62.0285 1_555 . 1_555 ?
C2 C6 C8 90.1386 1_555 . 1_555 ?
C7 C6 C1 56.3578 1_555 . 1_555 ?
C7 C6 C8 59.5623 1_555 . 1_555 ?
C1 C6 C8 95.8172 1_555 . 1_555 ?
C6 N6 O1 156.8368 1_555 . 4_665 ?
N7 C7 W 177.8484 1_555 . 1_555 ?
N7 C7 C1 126.0526 1_555 . 1_555 ?
N7 C7 C4 127.0528 1_555 . 1_555 ?
N7 C7 C6 131.9618 1_555 . 1_555 ?
N7 C7 C8 130.7327 1_555 . 1_555 ?
W C7 C1 53.3748 1_555 . 1_555 ?
W C7 C4 51.1738 1_555 . 1_555 ?
W C7 C6 50.0333 1_555 . 1_555 ?
W C7 C8 50.1197 1_555 . 1_555 ?
C1 C7 C4 80.9653 1_555 . 1_555 ?
C1 C7 C6 62.7473 1_555 . 1_555 ?
C1 C7 C8 102.9967 1_555 . 1_555 ?
C4 C7 C6 100.2688 1_555 . 1_555 ?
C4 C7 C8 59.0671 1_555 . 1_555 ?
C6 C7 C8 64.0348 1_555 . 1_555 ?
N8 C8 W 178.5218 1_555 . 1_555 ?
N8 C8 C3 123.7364 1_555 . 1_555 ?
N8 C8 C4 130.1783 1_555 . 1_555 ?
N8 C8 C7 133.9428 1_555 . 1_555 ?
N8 C8 C6 134.7128 1_555 . 1_555 ?
W C8 C3 54.7885 1_555 . 1_555 ?
W C8 C4 49.661 1_555 . 1_555 ?
W C8 C7 47.4723 1_555 . 1_555 ?
W C8 C6 45.9113 1_555 . 1_555 ?
C3 C8 C4 66.7967 1_555 . 1_555 ?
C3 C8 C7 101.3727 1_555 . 1_555 ?
C3 C8 C6 79.5049 1_555 . 1_555 ?
C4 C8 C7 57.0079 1_555 . 1_555 ?
C4 C8 C6 93.6733 1_555 . 1_555 ?
C7 C8 C6 56.4029 1_555 . 1_555 ?
C8 N8 O1 145.8605 1_555 . 1_655 ?
C8 N8 C2L 113.9771 1_555 . 4_564 ?
O1 N8 C2L 100.1161 1_655 . 4_564 ?
N1 Co N3 90.7138 1_555 . 4_565 ?
N1 Co N2 178.0377 1_555 . 2_555 ?
N1 Co N8L 85.2624 1_555 . 1_555 ?
N1 Co N1L 95.2365 1_555 . 1_555 ?
N1 Co C6L 111.2604 1_555 . 1_555 ?
N1 Co C13L 70.1627 1_555 . 1_555 ?
N1 Co C2L 78.8351 1_555 . 1_555 ?
N3 Co N2 89.8057 4_565 . 2_555 ?
N3 Co N8L 88.0509 4_565 . 1_555 ?
N3 Co N1L 93.6008 4_565 . 1_555 ?
N3 Co C6L 109.2027 4_565 . 1_555 ?
N3 Co C13L 106.0976 4_565 . 1_555 ?
N3 Co C2L 78.4722 4_565 . 1_555 ?
N2 Co N8L 92.8644 2_555 . 1_555 ?
N2 Co N1L 86.6189 2_555 . 1_555 ?
N2 Co C6L 70.3253 2_555 . 1_555 ?
N2 Co C13L 107.8757 2_555 . 1_555 ?
N2 Co C2L 103.1237 2_555 . 1_555 ?
N8L Co N1L 178.2664 1_555 . 1_555 ?
N8L Co C6L 155.2808 1_555 . 1_555 ?
N8L Co C13L 23.797 1_555 . 1_555 ?
N8L Co C2L 158.9143 1_555 . 1_555 ?
N1L Co C6L 23.1846 1_555 . 1_555 ?
N1L Co C13L 155.2381 1_555 . 1_555 ?
N1L Co C2L 22.5703 1_555 . 1_555 ?
C6L Co C13L 144.6218 1_555 . 1_555 ?
C6L Co C2L 45.7517 1_555 . 1_555 ?
C13L Co C2L 148.6128 1_555 . 1_555 ?
C6L N1L C2L 120.7002 1_555 . 1_555 ?
C6L N1L Co 118.4382 1_555 . 1_555 ?
C6L N1L C5L 30.7694 1_555 . 1_555 ?
C6L N1L C3L 90.7209 1_555 . 1_555 ?
C6L N1L C4L 61.2576 1_555 . 1_555 ?
C6L N1L N2 82.5664 1_555 . 2_555 ?
C2L N1L Co 120.8479 1_555 . 1_555 ?
C2L N1L C5L 89.933 1_555 . 1_555 ?
C2L N1L C3L 29.9808 1_555 . 1_555 ?
C2L N1L C4L 59.5045 1_555 . 1_555 ?
C2L N1L N2 144.1373 1_555 . 2_555 ?
Co N1L C5L 149.2049 1_555 . 1_555 ?
Co N1L C3L 150.8244 1_555 . 1_555 ?
Co N1L C4L 176.3171 1_555 . 1_555 ?
Co N1L N2 46.408 1_555 . 2_555 ?
C5L N1L C3L 59.9525 1_555 . 1_555 ?
C5L N1L C4L 30.5879 1_555 . 1_555 ?
C5L N1L N2 109.1735 1_555 . 2_555 ?
C3L N1L C4L 29.6179 1_555 . 1_555 ?
C3L N1L N2 149.8393 1_555 . 2_555 ?
C4L N1L N2 135.8022 1_555 . 2_555 ?
N1L C2L C3L 120.8779 1_555 . 1_555 ?
N1L C2L C6L 29.3977 1_555 . 1_555 ?
N1L C2L C4L 90.9697 1_555 . 1_555 ?
N1L C2L C5L 60.1601 1_555 . 1_555 ?
N1L C2L N8 137.0934 1_555 . 4_565 ?
N1L C2L Co 36.5818 1_555 . 1_555 ?
C3L C2L C6L 91.4816 1_555 . 1_555 ?
C3L C2L C4L 30.0935 1_555 . 1_555 ?
C3L C2L C5L 60.7182 1_555 . 1_555 ?
C3L C2L N8 95.3869 1_555 . 4_565 ?
C3L C2L Co 157.4532 1_555 . 1_555 ?
C6L C2L C4L 61.6128 1_555 . 1_555 ?
C6L C2L C5L 30.7634 1_555 . 1_555 ?
C6L C2L N8 155.3646 1_555 . 4_565 ?
C6L C2L Co 65.9743 1_555 . 1_555 ?
C4L C2L C5L 30.9683 1_555 . 1_555 ?
C4L C2L N8 123.9664 1_555 . 4_565 ?
C4L C2L Co 127.4325 1_555 . 1_555 ?
C5L C2L N8 147.2157 1_555 . 4_565 ?
C5L C2L Co 96.7375 1_555 . 1_555 ?
N8 C2L Co 105.3739 4_565 . 1_555 ?
C4L C3L C2L 119.0325 1_555 . 1_555 ?
C4L C3L C5L 31.1979 1_555 . 1_555 ?
C4L C3L N1L 90.0746 1_555 . 1_555 ?
C4L C3L C6L 61.2077 1_555 . 1_555 ?
C4L C3L Br1L 36.5314 1_555 . 1_555 ?
C2L C3L C5L 88.52 1_555 . 1_555 ?
C2L C3L N1L 29.1413 1_555 . 1_555 ?
C2L C3L C6L 58.1593 1_555 . 1_555 ?
C2L C3L Br1L 155.564 1_555 . 1_555 ?
C5L C3L N1L 59.379 1_555 . 1_555 ?
C5L C3L C6L 30.3608 1_555 . 1_555 ?
C5L C3L Br1L 67.2272 1_555 . 1_555 ?
N1L C3L C6L 29.0187 1_555 . 1_555 ?
N1L C3L Br1L 126.5321 1_555 . 1_555 ?
C6L C3L Br1L 97.5465 1_555 . 1_555 ?
C3L C4L C5L 118.5984 1_555 . 1_555 ?
C3L C4L Br1L 118.3917 1_555 . 1_555 ?
C3L C4L C2L 30.874 1_555 . 1_555 ?
C3L C4L C6L 89.1903 1_555 . 1_555 ?
C3L C4L N1L 60.3075 1_555 . 1_555 ?
C5L C4L Br1L 121.6351 1_555 . 1_555 ?
C5L C4L C2L 88.4063 1_555 . 1_555 ?
C5L C4L C6L 30.0957 1_555 . 1_555 ?
C5L C4L N1L 59.0341 1_555 . 1_555 ?
Br1L C4L C2L 149.2657 1_555 . 1_555 ?
Br1L C4L C6L 151.7306 1_555 . 1_555 ?
Br1L C4L N1L 176.772 1_555 . 1_555 ?
C2L C4L C6L 58.5393 1_555 . 1_555 ?
C2L C4L N1L 29.5258 1_555 . 1_555 ?
C6L C4L N1L 29.0332 1_555 . 1_555 ?
C6L C5L C4L 119.5962 1_555 . 1_555 ?
C6L C5L N1L 29.408 1_555 . 1_555 ?
C6L C5L C3L 90.0756 1_555 . 1_555 ?
C6L C5L C2L 59.3139 1_555 . 1_555 ?
C6L C5L Br1L 153.6934 1_555 . 1_555 ?
C4L C5L N1L 90.378 1_555 . 1_555 ?
C4L C5L C3L 30.2037 1_555 . 1_555 ?
C4L C5L C2L 60.6255 1_555 . 1_555 ?
C4L C5L Br1L 34.0976 1_555 . 1_555 ?
N1L C5L C3L 60.6685 1_555 . 1_555 ?
N1L C5L C2L 29.9069 1_555 . 1_555 ?
N1L C5L Br1L 124.3946 1_555 . 1_555 ?
C3L C5L C2L 30.7618 1_555 . 1_555 ?
C3L C5L Br1L 63.7972 1_555 . 1_555 ?
C2L C5L Br1L 94.5212 1_555 . 1_555 ?
N1L C6L C5L 119.8226 1_555 . 1_555 ?
N1L C6L C2L 29.902 1_555 . 1_555 ?
N1L C6L C4L 89.7092 1_555 . 1_555 ?
N1L C6L C3L 60.2604 1_555 . 1_555 ?
N1L C6L Co 38.3772 1_555 . 1_555 ?
N1L C6L N2 71.3326 1_555 . 2_555 ?
C5L C6L C2L 89.9227 1_555 . 1_555 ?
C5L C6L C4L 30.3081 1_555 . 1_555 ?
C5L C6L C3L 59.5637 1_555 . 1_555 ?
C5L C6L Co 158.1955 1_555 . 1_555 ?
C5L C6L N2 150.6256 1_555 . 2_555 ?
C2L C6L C4L 59.8479 1_555 . 1_555 ?
C2L C6L C3L 30.3591 1_555 . 1_555 ?
C2L C6L Co 68.274 1_555 . 1_555 ?
C2L C6L N2 97.7507 1_555 . 2_555 ?
C4L C6L C3L 29.602 1_555 . 1_555 ?
C4L C6L Co 127.9662 1_555 . 1_555 ?
C4L C6L N2 147.929 1_555 . 2_555 ?
C3L C6L Co 98.6326 1_555 . 1_555 ?
C3L C6L N2 123.8627 1_555 . 2_555 ?
Co C6L N2 40.747 1_555 . 2_555 ?
C4L Br1L C3L 25.0769 1_555 . 1_555 ?
C4L Br1L C5L 24.2673 1_555 . 1_555 ?
C3L Br1L C5L 48.9756 1_555 . 1_555 ?
C13L N8L C9L 122.876 1_555 . 1_555 ?
C13L N8L Co 117.5893 1_555 . 1_555 ?
C13L N8L C12L 31.7907 1_555 . 1_555 ?
C13L N8L C10L 93.7782 1_555 . 1_555 ?
C13L N8L C11L 63.5388 1_555 . 1_555 ?
C13L N8L N1 83.9581 1_555 . 1_555 ?
C13L N8L N3 143.9326 1_555 . 4_565 ?
C13L N8L N2 136.9829 1_555 . 2_555 ?
C9L N8L Co 119.5347 1_555 . 1_555 ?
C9L N8L C12L 91.0889 1_555 . 1_555 ?
C9L N8L C10L 29.1004 1_555 . 1_555 ?
C9L N8L C11L 59.4441 1_555 . 1_555 ?
C9L N8L N1 138.885 1_555 . 1_555 ?
C9L N8L N3 82.491 1_555 . 4_565 ?
C9L N8L N2 88.3587 1_555 . 2_555 ?
Co N8L C12L 149.3726 1_555 . 1_555 ?
Co N8L C10L 148.63 1_555 . 1_555 ?
Co N8L C11L 176.4828 1_555 . 1_555 ?
Co N8L N1 46.6815 1_555 . 1_555 ?
Co N8L N3 45.611 1_555 . 4_565 ?
Co N8L N2 43.3491 1_555 . 2_555 ?
C12L N8L C10L 61.9891 1_555 . 1_555 ?
C12L N8L C11L 31.8085 1_555 . 1_555 ?
C12L N8L N1 110.6152 1_555 . 1_555 ?
C12L N8L N3 152.1748 1_555 . 4_565 ?
C12L N8L N2 147.9715 1_555 . 2_555 ?
C10L N8L C11L 30.4107 1_555 . 1_555 ?
C10L N8L N1 146.9395 1_555 . 1_555 ?
C10L N8L N3 108.4267 1_555 . 4_565 ?
C10L N8L N2 112.6783 1_555 . 2_555 ?
C11L N8L N1 136.5357 1_555 . 1_555 ?
C11L N8L N3 135.6284 1_555 . 4_565 ?
C11L N8L N2 133.3871 1_555 . 2_555 ?
N1 N8L N3 61.8395 1_555 . 4_565 ?
N1 N8L N2 90.0292 1_555 . 2_555 ?
N3 N8L N2 59.2571 4_565 . 2_555 ?
C10L C9L N8L 121.7678 1_555 . 1_555 ?
C10L C9L C11L 32.03 1_555 . 1_555 ?
C10L C9L C13L 93.5895 1_555 . 1_555 ?
C10L C9L C12L 63.26 1_555 . 1_555 ?
N8L C9L C11L 89.8676 1_555 . 1_555 ?
N8L C9L C13L 28.1808 1_555 . 1_555 ?
N8L C9L C12L 58.5086 1_555 . 1_555 ?
C11L C9L C13L 61.7577 1_555 . 1_555 ?
C11L C9L C12L 31.5224 1_555 . 1_555 ?
C13L C9L C12L 30.3296 1_555 . 1_555 ?
C11L C10L C9L 115.7384 1_555 . 1_555 ?
C11L C10L N8L 86.7331 1_555 . 1_555 ?
C11L C10L C12L 29.8939 1_555 . 1_555 ?
C11L C10L Br2L 36.4684 1_555 . 1_555 ?
C11L C10L C13L 58.6316 1_555 . 1_555 ?
C9L C10L N8L 29.1319 1_555 . 1_555 ?
C9L C10L C12L 86.4298 1_555 . 1_555 ?
C9L C10L Br2L 152.1996 1_555 . 1_555 ?
C9L C10L C13L 57.4003 1_555 . 1_555 ?
N8L C10L C12L 57.2984 1_555 . 1_555 ?
N8L C10L Br2L 123.1779 1_555 . 1_555 ?
N8L C10L C13L 28.2696 1_555 . 1_555 ?
C12L C10L Br2L 65.9972 1_555 . 1_555 ?
C12L C10L C13L 29.0296 1_555 . 1_555 ?
Br2L C10L C13L 94.979 1_555 . 1_555 ?
C10L C11L C12L 121.4642 1_555 . 1_555 ?
C10L C11L Br2L 117.9946 1_555 . 1_555 ?
C10L C11L C9L 32.2316 1_555 . 1_555 ?
C10L C11L C13L 92.5036 1_555 . 1_555 ?
C10L C11L N8L 62.8563 1_555 . 1_555 ?
C12L C11L Br2L 119.5603 1_555 . 1_555 ?
C12L C11L C9L 89.8244 1_555 . 1_555 ?
C12L C11L C13L 29.5384 1_555 . 1_555 ?
C12L C11L N8L 59.2942 1_555 . 1_555 ?
Br2L C11L C9L 150.2202 1_555 . 1_555 ?
Br2L C11L C13L 149.0912 1_555 . 1_555 ?
Br2L C11L N8L 178.0716 1_555 . 1_555 ?
C9L C11L C13L 60.4687 1_555 . 1_555 ?
C9L C11L N8L 30.6883 1_555 . 1_555 ?
C13L C11L N8L 29.8143 1_555 . 1_555 ?
C13L C12L C11L 119.7837 1_555 . 1_555 ?
C13L C12L N8L 31.0022 1_555 . 1_555 ?
C13L C12L C10L 91.7131 1_555 . 1_555 ?
C13L C12L C9L 61.403 1_555 . 1_555 ?
C13L C12L Br2L 154.6609 1_555 . 1_555 ?
C11L C12L N8L 88.8972 1_555 . 1_555 ?
C11L C12L C10L 28.6419 1_555 . 1_555 ?
C11L C12L C9L 58.6532 1_555 . 1_555 ?
C11L C12L Br2L 34.8875 1_555 . 1_555 ?
N8L C12L C10L 60.7125 1_555 . 1_555 ?
N8L C12L C9L 30.4025 1_555 . 1_555 ?
N8L C12L Br2L 123.7654 1_555 . 1_555 ?
C10L C12L C9L 30.3103 1_555 . 1_555 ?
C10L C12L Br2L 63.173 1_555 . 1_555 ?
C9L C12L Br2L 93.4309 1_555 . 1_555 ?
N8L C13L C12L 117.2071 1_555 . 1_555 ?
N8L C13L C9L 28.9432 1_555 . 1_555 ?
N8L C13L C11L 86.6468 1_555 . 1_555 ?
N8L C13L C10L 57.9522 1_555 . 1_555 ?
N8L C13L Co 38.6138 1_555 . 1_555 ?
N8L C13L N1 69.2227 1_555 . 1_555 ?
C12L C13L C9L 88.2674 1_555 . 1_555 ?
C12L C13L C11L 30.6779 1_555 . 1_555 ?
C12L C13L C10L 59.2573 1_555 . 1_555 ?
C12L C13L Co 155.81 1_555 . 1_555 ?
C12L C13L N1 149.6579 1_555 . 1_555 ?
C9L C13L C11L 57.7735 1_555 . 1_555 ?
C9L C13L C10L 29.0103 1_555 . 1_555 ?
C9L C13L Co 67.557 1_555 . 1_555 ?
C9L C13L N1 93.8288 1_555 . 1_555 ?
C11L C13L C10L 28.8648 1_555 . 1_555 ?
C11L C13L Co 125.1675 1_555 . 1_555 ?
C11L C13L N1 142.1262 1_555 . 1_555 ?
C10L C13L Co 96.5652 1_555 . 1_555 ?
C10L C13L N1 118.3963 1_555 . 1_555 ?
Co C13L N1 40.2145 1_555 . 1_555 ?
C11L Br2L C10L 25.537 1_555 . 1_555 ?
C11L Br2L C12L 25.5522 1_555 . 1_555 ?
C10L Br2L C12L 50.8298 1_555 . 1_555 ?
O2 O1 N6 130.4517 1_555 . 4_464 ?
O2 O1 N8 155.872 1_555 . 1_455 ?
N6 O1 N8 69.1614 4_464 . 1_455 ?
O1 O2 N5 134.0335 1_555 . 1_555 ?
