# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2023

####################################################################### 
# 
# 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_Photo-induced_phase
_database_code_depnum_ccdc_archive 'CCDC 2215388'
loop_
_audit_author_name
_audit_author_address
'Kenta Imoto'
;The University of Tokyo
Japan
;
_audit_update_record             
;
2022-10-26 deposited with the CCDC.	2022-12-21 downloaded from the CCDC.
;
#==============================================================================
# CHEMICAL DATA

_chemical_name_systematic        
;
    ?
;
_chemical_name_common            'Photo-induced phase'
_chemical_formula_structural     ?
_chemical_formula_analytical     ?
_chemical_formula_sum            'C18 Br2 Co N10 O2 W'
_chemical_formula_weight         800.99
_chemical_melting_point          ?
_chemical_compound_source        ?

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

_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21/c 1'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 x,1/2-y,1/2+z
3 -x,-y,-z
4 -x,-1/2+y,-1/2-z

_cell_length_a                   13.2626(8)
_cell_length_b                   14.1740(12)
_cell_length_c                   15.3609(8)
_cell_angle_alpha                90
_cell_angle_beta                 106.596(6)
_cell_angle_gamma                90
_cell_volume                     2767.3(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    293
_rigaku_reference_intensity_ratio 1.68
_pd_char_colour                  red
_exptl_crystal_density_diffrn    1.92
_exptl_crystal_F_000             1475.60

#==============================================================================
# EXPERIMENTAL DATA

_computing_data_collection       'Rigaku Ultima IV Control'
_diffrn_measurement_device_type  'Rigaku Ultima IV'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.541835
_diffrn_measurement_method       2θ
_diffrn_ambient_temperature      293

_pd_meas_2theta_range_min        5.0000
_pd_meas_2theta_range_max        60.0000
_pd_meas_2theta_range_inc        0.0200
_pd_meas_number_of_points        2751

_reflns_number_total             796
_reflns_limit_h_min              0
_reflns_limit_h_max              8
_reflns_limit_k_min              0
_reflns_limit_k_max              9
_reflns_limit_l_min              -9
_reflns_limit_l_max              9
_reflns_d_resolution_high        1.5407
_reflns_d_resolution_low         12.7101

#==============================================================================
# REFINEMENT DATA

_computing_cell_refinement       'PDXL Version 2.0.3.0 (Rigaku, 2011)'
_computing_structure_refinement  'PDXL Version 2.0.3.0 (Rigaku, 2011)'
_computing_publication_material  'PDXL Version 2.0.3.0 (Rigaku, 2011)'
_computing_molecular_graphics    ?
_refine_special_details          
;
;
_pd_calc_method                  'Rietveld Refinement'
_refine_ls_weighting_scheme      sigma
_refine_ls_structure_factor_coef Fsqd
_refine_ls_number_restraints     0
_refine_ls_number_constraints    0
_refine_ls_number_parameters     9
_refine_ls_matrix_type           full
_pd_proc_ls_prof_R_factor        0.0311
_pd_proc_ls_prof_wR_expected     0.0158
_pd_proc_ls_prof_wR_factor       0.0420
_refine_ls_goodness_of_fit_all   2.6609
_refine_ls_shift/su_max          0.0600
_refine_ls_R_I_factor            0.696

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
Br Br ? 1.2825 17.1789 5.23580 5.63770 3.98510 2.17230 16.5796 0.260900 41.4328
2.95570
;
    International Tables for Crystallography Vol. C, Table 6.1.1.4 (1999),
    and KEK Report 88-14, 1-136.
;
C C 0.017 0.009 2.31000 1.02000 1.58860 0.865000 20.8439 10.2075 0.568700
51.6512 0.215600
;
    International Tables for Crystallography Vol. C, Table 6.1.1.4 (1999),
    and KEK Report 88-14, 1-136.
;
Co Co ? 3.620 12.2841 7.34090 4.00340 2.34880 4.27910 0.278400 13.5359 71.1692
1.01180
;
    International Tables for Crystallography Vol. C, Table 6.1.1.4 (1999),
    and KEK Report 88-14, 1-136.
;
Cs Cs ? 7.913 20.3892 19.1062 10.6620 1.49530 3.56900 0.310700 24.3879 213.904
3.33520
;
    International Tables for Crystallography Vol. C, Table 6.1.1.4 (1999),
    and KEK Report 88-14, 1-136.
;
N N 0.029 0.018 12.2126 3.13220 2.01250 1.16630 0.005700 9.89330 28.9975
0.582600 -11.529
;
    International Tables for Crystallography Vol. C, Table 6.1.1.4 (1999),
    and KEK Report 88-14, 1-136.
;
O O 0.046 0.032 3.04850 2.28680 1.54630 0.867000 13.2771 5.70110 0.323900
32.9089 0.250800
;
    International Tables for Crystallography Vol. C, Table 6.1.1.4 (1999),
    and KEK Report 88-14, 1-136.
;
W W ? 5.582 29.0818 15.4300 14.4327 5.11982 1.72029 9.22590 0.321703 57.0560
9.88750
;
    International Tables for Crystallography Vol. C, Table 6.1.1.4 (1999),
    and KEK Report 88-14, 1-136.
;

#==============================================================================
# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

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
W1 W 0.090665 0.760426 0.024167 0.01267 Uiso 1
C1 C 0.046414 0.847898 0.117801 0.01456 Uiso 1
N1 N 0.021462 0.897392 0.170840 0.01583 Uiso 1
C2 C 0.055817 0.653238 0.107802 0.01456 Uiso 1
N2 N 0.038669 0.599206 0.150180 0.01583 Uiso 1
C3 C 0.058529 0.642901 -0.069188 0.01456 Uiso 1
N3 N 0.040693 0.577614 -0.121063 0.01583 Uiso 1
C4 C 0.053737 0.840559 -0.098284 0.01456 Uiso 1
N4 N 0.036033 0.879313 -0.158386 0.01583 Uiso 1
C5 C -0.086777 0.771023 -0.010284 0.019 Uiso 1
N5 N -0.186942 0.777002 -0.029732 0.03166 Uiso 1
C6 C 0.191828 0.719794 0.177060 0.019 Uiso 1
N6 N 0.245042 0.698288 0.257739 0.03166 Uiso 1
C7 C 0.171560 0.916291 0.058525 0.019 Uiso 1
N7 N 0.216465 1.002689 0.077494 0.03166 Uiso 1
C8 C 0.212972 0.734810 -0.058674 0.019 Uiso 1
N8 N 0.272604 0.722287 -0.098445 0.03166 Uiso 1
Co1 Co -0.002357 1.009542 0.254496 0.01267 Uiso 1
N9 N 0.161583 1.048637 0.274659 0.01583 Uiso 1
C9 C 0.239059 0.969808 0.316594 0.038 Uiso 1
C10 C 0.349965 0.985256 0.332446 0.038 Uiso 1
C11 C 0.385414 1.075110 0.306860 0.038 Uiso 1
C12 C 0.311944 1.149255 0.265628 0.038 Uiso 1
C13 C 0.199319 1.137063 0.248249 0.038 Uiso 1
Br1 Br 0.517557 1.094525 0.327466 0.05699 Uiso 1
N10 N -0.163249 0.963490 0.233571 0.01583 Uiso 1
C14 C -0.233571 0.997097 0.291677 0.038 Uiso 1
C15 C -0.344371 0.970064 0.261875 0.038 Uiso 1
C16 C -0.383699 0.910724 0.175832 0.038 Uiso 1
C17 C -0.314313 0.879961 0.122781 0.038 Uiso 1
C18 C -0.206878 0.904614 0.150001 0.038 Uiso 1
Br2 Br -0.513388 0.876750 0.135624 0.056993 Uiso 1
Cs1 Cs -0.431549 0.853615 -0.086927 0.056993 Uiso 0.1
O1 O -0.378306 0.899642 -0.095638 0.05699 Uiso 0.9
O2 O -0.503099 0.756401 -0.144079 0.056993 Uiso 0.9
#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
    ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
W1 C1 2.10534(10) yes . .
W1 C2 2.12403(11) yes . .
W1 C3 2.15959(12) yes . .
W1 C4 2.13112(11) yes . .
W1 C5 2.26482(15) yes . .
W1 C6 2.41818(16) yes . .
W1 C7 2.44680(18) yes . .
W1 C8 2.35828(13) yes . .
Co1 N9 2.17848(14) yes . .
Co1 N10 2.16585(13) yes . .
N4 Co1 2.11759(12) yes . 3_575
N1 Co1 2.12364(11) yes . .
N3 Co1 2.20965(11) yes . 2_564
N2 Co1 2.09619(10) yes . 4_556
N9 C9 1.53006(9) yes . .
N9 C13 1.44980(10) yes . .
N10 C14 1.53913(8) yes . .
N10 C18 1.50160(8) yes . .
C11 Br1 1.71187(11) yes . .
C16 Br2 1.72191(11) yes . .
C1 N1 1.19140(5) yes . .
C2 N2 1.07078(5) yes . .
C3 N3 1.19982(7) yes . .
C4 N4 1.04182(5) yes . .
C5 N5 1.27848(9) yes . .
C6 N6 1.27564(8) yes . .
C7 N7 1.35651(10) yes . .
C8 N8 1.14289(6) yes . .
C12 C13 1.45068(10) yes . .
C10 C11 1.45020(10) yes . .
C11 C12 1.45000(8) yes . .
C14 C15 1.45998(10) yes . .
C15 C16 1.52728(8) yes . .
C16 C17 1.45925(7) yes . .
C9 C10 1.43743(9) yes . .
C17 C18 1.40956(9) yes . .
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
W1 C2 N2 179.69923(3) yes . . .
W1 C6 N6 179.892812(9) yes . . .
W1 C5 N5 179.99893427(12) yes . . .
W1 C3 N3 179.9842315(11) yes . . .
W1 C8 N8 179.67338(3) yes . . .
W1 C4 N4 179.50725(3) yes . . .
W1 C1 N1 179.941389(5) yes . . .
W1 C7 N7 179.932047(6) yes . . .
Co1 N10 C18 114.653(4) yes . . .
Co1 N10 C14 123.723(4) yes . . .
Co1 N9 C9 113.396(5) yes . . .
Co1 N9 C13 126.1858(18) yes . . .
N2 Co1 N3 77.808(5) yes 4_566 . 2_565
N3 Co1 N9 91.055(5) yes 2_565 . .
N1 Co1 N10 89.721(4) yes . . .
N1 Co1 N9 87.795(4) yes . . .
N1 Co1 N3 93.362(5) yes . . 2_565
N1 Co1 N4 99.974(6) yes . . 3_575
N2 Co1 N4 89.494(5) yes 4_566 . 3_575
N2 Co1 N9 99.530(4) yes 4_566 . .
N2 Co1 N10 82.716(4) yes 4_566 . .
N3 Co1 N4 165.9217(2) yes 2_565 . 3_575
N3 Co1 N10 87.713(5) yes 2_565 . .
N4 Co1 N9 85.014(4) yes 3_575 . .
N4 Co1 N10 96.780(5) yes 3_575 . .
N9 Co1 N10 177.1586(3) yes . . .
N1 Co1 N2 168.54416(18) yes . . 4_566
N9 C9 C10 119.455(4) yes . . .
N10 C18 C17 120.095(4) yes . . .
N9 C13 C12 118.104(2) yes . . .
N10 C14 C15 117.342(4) yes . . .
C3 W1 C6 114.251(4) yes . . .
C3 W1 C7 146.191(3) yes . . .
C3 W1 C8 63.810(3) yes . . .
C4 W1 C5 78.282(5) yes . . .
C4 W1 C6 155.2346(15) yes . . .
C4 W1 C7 71.654(5) yes . . .
C4 W1 C8 68.032(4) yes . . .
C5 W1 C6 119.603(5) yes . . .
C5 W1 C7 110.663(3) yes . . .
C5 W1 C8 135.486(4) yes . . .
C6 W1 C8 102.184(5) yes . . .
C7 W1 C8 85.905(3) yes . . .
C2 W1 C3 79.288(5) yes . . .
C1 W1 C2 81.764(6) yes . . .
C1 W1 C3 150.1378(19) yes . . .
C1 W1 C4 104.506(5) yes . . .
C1 W1 C5 69.316(4) yes . . .
C6 W1 C7 85.301(4) yes . . .
C1 W1 C6 70.266(4) yes . . .
C1 W1 C7 60.761(4) yes . . .
C1 W1 C8 145.916(2) yes . . .
C2 W1 C4 151.667(2) yes . . .
C2 W1 C6 53.018(3) yes . . .
C2 W1 C7 132.309(4) yes . . .
C2 W1 C8 121.216(4) yes . . .
C2 W1 C5 78.327(4) yes . . .
C3 W1 C4 82.704(6) yes . . .
C3 W1 C5 84.328(4) yes . . .
C2 N2 Co1 171.63591(11) yes . . 4_556
C4 N4 Co1 163.6052(3) yes . . 3_575
C3 N3 Co1 163.52398(17) yes . . 2_564
C1 N1 Co1 166.6367(3) yes . . .
C9 N9 C13 120.339(5) yes . . .
C14 N10 C18 121.224(4) yes . . .
C10 C11 Br1 119.0184(19) yes . . .
C12 C11 Br1 119.276(4) yes . . .
C15 C16 Br2 121.579(4) yes . . .
C17 C16 Br2 116.153(4) yes . . .
C9 C10 C11 118.8907(19) yes . . .
C11 C12 C13 121.480(4) yes . . .
C14 C15 C16 118.702(4) yes . . .
C15 C16 C17 122.267(4) yes . . .
C16 C17 C18 120.367(4) yes . . .
C10 C11 C12 121.699(5) yes . . .

# Reflection data
loop_
_pd_proc_point_id
_pd_proc_2theta_corrected
_pd_proc_d_spacing
_pd_calc_intensity_net
_pd_proc_intensity_net
_pd_peak_width_2theta
1 6.9489 12.71015 387.13 341.77 0.2088
2 8.6531 10.21044 73.18 20.16 0.1906
3 9.3382 9.46277 260.24 237.73 0.1832
4 9.9713 8.86338 0.01 32.59 0.1763
5 12.014 7.36053 9.96 69.12 0.1534
6 12.0415 7.34379 185.89 69.12 0.1531
7 12.1366 7.28645 3.99 0 0.152
8 12.4796 7.08698 18.9 13.81 0.148
9 13.5441 6.53226 163.96 102.55 0.1355
10 13.5685 6.52055 146.44 102.55 0.1352
11 13.8568 6.38554 11.91 0 0.1318
12 13.9236 6.35507 319.84 488.56 0.131
13 14.2973 6.1898 136.79 101.52 0.1264
14 14.721 6.01255 10.42 13.53 0.1212
15 14.8767 5.95 0.65 0 0.1193
16 15.2666 5.79888 336.65 414.82 0.1144
17 15.5268 5.7023 83.66 27.25 0.111
18 15.5908 5.67902 8.23 0 0.1102
19 16.2748 5.44187 4.26 0 0.1012
20 16.7446 5.29023 32.33 61 0.0947
21 16.8041 5.27162 10.97 55.68 0.0939
22 17.356 5.10522 642.41 384.76 0.086
23 17.3752 5.09963 314.2 384.76 0.0857
24 17.8262 4.97159 0.03 17.35 0.0789
25 18.4209 4.8124 14.78 10.06 0.0693
26 18.4982 4.79248 6.5 11.72 0.068
27 18.7392 4.73139 0.24 7.85 0.0638
28 19.1242 4.637 16.7 5.72 0.0567
29 19.7181 4.49864 40.63 20.3 0.0441
30 19.9688 4.44273 139.14 164.44 0.0377
31 20.0191 4.43169 137.59 60.02 0.0364
32 20.0333 4.42858 103 144.58 0.036
33 20.3409 4.36229 0.06 1.53 0.026
34 20.4192 4.34575 0.18 0 0.0229
35 20.8896 4.24893 2.78 9.39 0.0193
36 20.897 4.24744 3.78 0 0.0197
37 20.9505 4.23672 18.32 14.43 0.0221
38 20.9772 4.23139 9.08 6.99 0.0231
39 21.0327 4.22034 3.99 2.04 0.0253
40 21.4693 4.13549 8.72 0 0.0377
41 21.5035 4.129 0.58 0 0.0385
42 21.8261 4.06868 208.63 243.92 0.0451
43 21.8775 4.05925 131.28 118.56 0.0461
44 21.903 4.05457 181.39 237.93 0.0465
45 22.0143 4.03434 36.14 51.02 0.0485
46 22.0896 4.02074 10.5 0 0.0497
47 22.3413 3.97602 61.52 30.16 0.0536
48 22.3563 3.97338 67.77 30.16 0.0539
49 23.1422 3.8402 205.88 48.23 0.0639
50 23.1549 3.83812 0.2 96.47 0.0641
51 23.1867 3.83293 8.59 35.1 0.0644
52 23.4429 3.79162 29.27 5.72 0.0671
53 23.701 3.7509 0.08 0 0.0697
54 23.9887 3.70657 21.96 0 0.0723
55 24.1627 3.68027 2.31 0.14 0.0738
56 24.2186 3.6719 0.92 0 0.0743
57 24.2672 3.66465 2.2 0 0.0747
58 24.3136 3.65777 0.02 0 0.075
59 24.4121 3.64323 16.01 16.94 0.0758
60 24.4469 3.63812 103.35 59.96 0.0761
61 24.4583 3.63645 18.66 59.96 0.0762
62 24.4813 3.63308 22.27 59.96 0.0763
63 24.4884 3.63205 88.07 59.96 0.0764
64 24.6494 3.60869 1.58 0 0.0776
65 24.9766 3.56215 3.85 5.27 0.0799
66 25.0308 3.55456 13.43 2.54 0.0802
67 25.1103 3.54349 5.56 2.92 0.0808
68 25.2123 3.52939 13.61 0 0.0814
69 25.6996 3.46355 3.12 40.96 0.0843
70 25.8397 3.44509 0.04 0 0.085
71 26.0844 3.41332 177.64 178.46 0.0863
72 26.1612 3.40348 6.15 0 0.0867
73 26.3249 3.38269 4.2 5.03 0.0874
74 26.375 3.37637 8.03 0 0.0877
75 26.6302 3.3446 0.34 14.6 0.0888
76 26.6592 3.34103 0.01 0.08 0.0889
77 26.6727 3.33937 8.43 0.08 0.089
78 27.0576 3.29273 27.42 14.26 0.0904
79 27.0954 3.28822 25.42 27.82 0.0906
80 27.1379 3.28317 1.03 55.64 0.0907
81 27.1581 3.28077 21.63 27.82 0.0908
82 27.1833 3.27779 79.66 3.1 0.0909
83 27.2461 3.27037 1.45 19.33 0.0911
84 27.2822 3.26613 15.44 8.24 0.0912
85 27.3321 3.26028 13.67 32.53 0.0914
86 27.6101 3.22808 0.01 0 0.0922
87 27.6771 3.22041 0.38 0 0.0924
88 27.7924 3.20732 48.02 1.47 0.0928
89 27.8293 3.20315 9.46 33.29 0.0929
90 27.8905 3.19626 4.95 53.67 0.093
91 27.915 3.19351 27.18 18.62 0.0931
92 27.9216 3.19277 41.68 18.62 0.0931
93 27.9338 3.1914 11.46 18.62 0.0931
94 28.0582 3.17754 18.78 47.11 0.0934
95 28.2292 3.15867 1.34 0 0.0938
96 28.2696 3.15426 9.83 0 0.0939
97 28.2897 3.15206 3.53 0 0.094
98 28.4368 3.13609 6.12 0 0.0943
99 28.6123 3.11724 9.03 0 0.0946
100 28.7694 3.10058 43.33 54.77 0.0949
101 28.8234 3.0949 22.11 49.3 0.0949
102 28.8399 3.09317 0.42 26.06 0.095
103 29.4535 3.0301 0.77 0 0.0957
104 29.6576 3.00971 2.46 0 0.0958
105 29.6923 3.00628 29.53 8.31 0.0959
106 29.7769 2.99793 28 0 0.0959
107 29.7892 2.99671 0.65 0 0.0959
108 29.897 2.98616 8.79 10.25 0.096
109 29.9315 2.98279 5.21 11.74 0.096
110 29.9603 2.97999 16.65 11.74 0.096
111 29.9888 2.97723 5.8 11.74 0.096
112 30.0118 2.975 0.64 1.09 0.096
113 30.1875 2.95808 1.24 0 0.096
114 30.2254 2.95446 0.72 0.03 0.096
115 30.2264 2.95436 0.39 0.03 0.096
116 30.3008 2.94728 16.05 0 0.096
117 30.7134 2.90862 0.01 0 0.0959
118 30.7702 2.90338 57.34 6.56 0.0958
119 30.813 2.89944 32.1 70.75 0.0958
120 30.8149 2.89926 1.88 70.75 0.0958
121 30.9966 2.88268 19.19 5.49 0.0957
122 31.0634 2.87663 0.04 0.02 0.0956
123 31.1063 2.87276 0.27 0 0.0956
124 31.3482 2.85115 17.9 4.36 0.0953
125 31.4567 2.84156 9.95 22.56 0.0952
126 31.48 2.83951 10.9 0 0.0951
127 31.7616 2.81498 0.32 0 0.0947
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491 50.1052 1.81906 3.6 15.45 0.1944
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493 50.1794 1.81654 2.24 15.45 0.1954
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501 50.6424 1.80102 0.95 13.14 0.2014
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522 51.687 1.76705 0.92 3.99 0.215
523 51.761 1.76469 3.6 3.99 0.2159
524 51.8015 1.76341 0.6 3.99 0.2165
525 51.8132 1.76304 1.03 3.99 0.2166
526 51.8266 1.76261 1.48 3.99 0.2168
527 51.8281 1.76257 7.75 3.99 0.2168
528 51.8863 1.76073 0.02 3.99 0.2176
529 51.9011 1.76026 15.48 3.99 0.2178
530 51.9394 1.75905 0.09 3.99 0.2183
531 51.9435 1.75892 7.69 3.99 0.2183
532 51.9494 1.75873 0.02 3.99 0.2184
533 51.9956 1.75728 6.26 3.99 0.219
534 51.998 1.75721 4.58 3.99 0.219
535 52.0366 1.75599 0.07 1.37 0.2195
536 52.0753 1.75478 4.05 1.37 0.22
537 52.1324 1.75299 0.14 0.01 0.2208
538 52.1423 1.75268 0.16 0.01 0.2209
539 52.1574 1.75221 1.03 0.01 0.2211
540 52.1774 1.75159 0.02 0.01 0.2213
541 52.2049 1.75073 0.09 0.01 0.2217
542 52.2098 1.75057 1.85 0.01 0.2218
543 52.3512 1.74618 0.02 0 0.2236
544 52.37 1.7456 0.19 0 0.2238
545 52.3983 1.74472 1.18 0 0.2242
546 52.4495 1.74314 0.27 0 0.2249
547 52.4988 1.74162 0.03 0 0.2255
548 52.6046 1.73836 2.71 3.21 0.2269
549 52.6423 1.73721 0.04 3.21 0.2274
550 52.6745 1.73622 0.47 3.21 0.2278
551 52.7333 1.73442 3.33 4.37 0.2285
552 52.7431 1.73412 0.76 4.37 0.2287
553 52.7457 1.73404 0.31 4.37 0.2287
554 52.7774 1.73308 14.39 4.37 0.2291
555 52.7985 1.73243 9.59 4.37 0.2294
556 52.8092 1.73211 0.07 4.37 0.2295
557 52.8201 1.73178 28.85 4.37 0.2297
558 52.8322 1.73141 2.87 4.37 0.2298
559 52.8561 1.73068 0.31 4.37 0.2301
560 52.8633 1.73046 14.97 4.37 0.2302
561 52.8917 1.7296 0.03 4.37 0.2306
562 52.9056 1.72918 0.85 4.37 0.2308
563 52.9826 1.72685 1.07 4.37 0.2318
564 52.9845 1.72679 4.46 4.37 0.2318
565 53.0498 1.72482 14.47 0 0.2326
566 53.0713 1.72417 0.35 0 0.2329
567 53.0777 1.72398 1.91 0 0.233
568 53.1071 1.72309 2.46 0 0.2334
569 53.1215 1.72266 1.11 0 0.2336
570 53.1253 1.72254 2.98 0 0.2336
571 53.1325 1.72233 3.94 0 0.2337
572 53.243 1.71901 0.15 8.94 0.2351
573 53.2451 1.71895 3.48 4.47 0.2352
574 53.3134 1.71691 0.32 8.94 0.2361
575 53.3885 1.71467 1.47 0 0.237
576 53.4321 1.71337 1.07 0 0.2376
577 53.4807 1.71193 12.78 0 0.2382
578 53.4885 1.7117 2.72 0 0.2383
579 53.5026 1.71129 10.6 0 0.2385
580 53.5331 1.71038 1.87 0 0.2389
581 53.5597 1.7096 4.05 0 0.2392
582 53.6269 1.70761 1.46 0 0.2401
583 53.6591 1.70666 8.66 0 0.2405
584 53.6664 1.70645 1.77 0 0.2406
585 53.8268 1.70174 20.26 7.43 0.2427
586 53.8316 1.7016 6.17 7.43 0.2428
587 53.872 1.70042 6.07 7.43 0.2433
588 53.8906 1.69988 4.43 7.43 0.2435
589 53.898 1.69966 1.25 7.43 0.2436
590 53.9006 1.69958 0.25 7.43 0.2437
591 53.945 1.69829 9.55 7.43 0.2442
592 53.9925 1.69691 1.29 6.92 0.2449
593 54.0391 1.69555 0.81 6.92 0.2455
594 54.0397 1.69554 1.71 6.92 0.2455
595 54.0419 1.69547 1.82 6.92 0.2455
596 54.0623 1.69488 15.91 6.92 0.2458
597 54.0995 1.6938 0.62 6.92 0.2462
598 54.1544 1.69222 0.06 6.92 0.247
599 54.1634 1.69196 0.64 6.92 0.2471
600 54.1846 1.69134 0.2 6.92 0.2473
601 54.2075 1.69068 0.67 6.92 0.2476
602 54.2363 1.68985 2.88 6.92 0.248
603 54.2665 1.68899 0.07 6.92 0.2484
604 54.2943 1.68819 17.6 6.92 0.2488
605 54.2967 1.68812 0.02 6.92 0.2488
606 54.3391 1.6869 0 6.92 0.2494
607 54.3843 1.6856 14.15 6.92 0.2499
608 54.3906 1.68542 0.46 6.92 0.25
609 54.5128 1.68193 1.01 0 0.2516
610 54.5259 1.68156 3.41 0 0.2518
611 54.5321 1.68139 8.28 0 0.2519
612 54.5404 1.68115 0.01 0 0.252
613 54.5589 1.68062 1.03 0 0.2522
614 54.6471 1.67812 0.15 8.69 0.2534
615 54.7551 1.67506 0.24 8.28 0.2548
616 54.7573 1.675 7.9 8.28 0.2548
617 54.7736 1.67454 0 8.28 0.255
618 54.7829 1.67428 10.68 8.28 0.2551
619 54.8155 1.67336 0.74 8.28 0.2555
620 54.839 1.6727 11.58 8.28 0.2558
621 54.8436 1.67257 2.85 8.28 0.2559
622 54.8532 1.6723 13.59 8.28 0.256
623 54.9168 1.67051 5.62 8.28 0.2569
624 54.9442 1.66975 19.03 8.28 0.2572
625 54.9464 1.66968 16.46 8.28 0.2572
626 54.9931 1.66838 2.96 8.28 0.2578
627 55.0351 1.6672 6.81 8.28 0.2584
628 55.0621 1.66645 0.77 8.28 0.2587
629 55.0854 1.6658 0.34 8.28 0.259
630 55.1474 1.66407 3.38 8.28 0.2599
631 55.3432 1.65865 2.36 0 0.2624
632 55.3943 1.65724 0.11 0 0.2631
633 55.3958 1.6572 0.05 0 0.2631
634 55.4279 1.65631 3.9 0 0.2635
635 55.5115 1.65402 0.09 0 0.2646
636 55.5322 1.65345 8.61 0 0.2649
637 55.5374 1.65331 2.54 0 0.2649
638 55.567 1.6525 0.15 0 0.2653
639 55.5792 1.65216 0.23 0 0.2655
640 55.593 1.65178 0.12 0 0.2657
641 55.5948 1.65174 1.39 0 0.2657
642 55.626 1.65088 2.97 0 0.2661
643 55.6299 1.65078 2.05 0 0.2661
644 55.7058 1.64871 0.04 0 0.2671
645 55.7092 1.64861 12.28 0 0.2672
646 55.7661 1.64707 1.61 9.08 0.2679
647 55.792 1.64636 0.78 4.54 0.2682
648 55.8122 1.64582 1.66 9.08 0.2685
649 55.8208 1.64558 7.72 9.08 0.2686
650 55.8307 1.64531 0.04 9.08 0.2687
651 55.8379 1.64512 10.57 9.08 0.2688
652 55.8575 1.64459 0.02 9.08 0.2691
653 55.8649 1.64439 0.21 9.08 0.2692
654 55.8752 1.64411 2.94 4.54 0.2693
655 55.8973 1.64351 0.42 9.08 0.2696
656 55.9402 1.64235 14.54 9.08 0.2702
657 55.9417 1.64231 6.48 9.08 0.2702
658 55.9664 1.64165 0.16 9.08 0.2705
659 55.9686 1.64159 6.72 9.08 0.2705
660 55.9868 1.6411 3.8 9.08 0.2708
661 56.0133 1.64038 0.95 4.54 0.2711
662 56.0687 1.63889 0.47 4.54 0.2719
663 56.0762 1.63869 2.37 9.08 0.272
664 56.1059 1.63789 3.69 9.08 0.2723
665 56.1243 1.6374 3.52 9.08 0.2726
666 56.1463 1.63681 1.63 9.82 0.2729
667 56.2002 1.63537 4.52 9.82 0.2736
668 56.2071 1.63519 0.46 9.82 0.2737
669 56.2156 1.63496 0.57 9.82 0.2738
670 56.23 1.63457 0.1 9.82 0.274
671 56.2415 1.63427 0.01 9.82 0.2741
672 56.283 1.63316 6.21 0 0.2747
673 56.2866 1.63306 1.29 0 0.2747
674 56.3255 1.63203 0.72 0 0.2752
675 56.3967 1.63014 1.57 0 0.2761
676 56.4205 1.62951 3.98 0 0.2764
677 56.4756 1.62805 3.06 0 0.2772
678 56.543 1.62627 0.01 3.19 0.278
679 56.5952 1.62489 0.11 0 0.2787
680 56.7553 1.62068 0.1 0 0.2808
681 56.8056 1.61937 0.02 0 0.2815
682 56.9259 1.61623 0.58 1 0.2831
683 56.9352 1.61599 1.83 1 0.2832
684 56.9372 1.61594 0.01 1 0.2832
685 56.9595 1.61536 0.63 1 0.2835
686 57.0104 1.61404 6.21 1 0.2842
687 57.0491 1.61303 0.83 1 0.2847
688 57.0562 1.61285 0.27 1 0.2848
689 57.0872 1.61205 0.81 1 0.2852
690 57.1585 1.61021 0.01 0.63 0.2861
691 57.1695 1.60992 5.94 0.63 0.2862
692 57.1846 1.60953 0.07 0.63 0.2864
693 57.214 1.60878 13.97 0.63 0.2868
694 57.2308 1.60834 5.26 0.63 0.2871
695 57.2905 1.60681 0.63 0.87 0.2878
696 57.3457 1.6054 0.91 0.87 0.2886
697 57.3493 1.6053 5.17 0.87 0.2886
698 57.372 1.60472 4.67 0.87 0.2889
699 57.3723 1.60471 0.23 0.87 0.2889
700 57.3759 1.60462 1.22 0.87 0.289
701 57.395 1.60413 0.77 0.87 0.2892
702 57.4135 1.60366 5.28 0.87 0.2895
703 57.4952 1.60158 4.51 7.17 0.2905
704 57.5165 1.60103 0.07 7.17 0.2908
705 57.5656 1.59978 0.7 0 0.2914
706 57.6064 1.59875 0.11 0 0.292
707 57.6248 1.59828 0.16 0 0.2922
708 57.6307 1.59813 4.37 0 0.2923
709 57.6559 1.59749 0.09 0 0.2926
710 57.6851 1.59675 7.09 0 0.293
711 57.6997 1.59638 1.49 0 0.2932
712 57.7268 1.5957 2.8 0 0.2936
713 57.8031 1.59378 1.67 0 0.2946
714 57.8599 1.59235 0.73 0 0.2953
715 57.8599 1.59234 2.9 0 0.2953
716 57.9634 1.58975 0.01 0.01 0.2967
717 57.9939 1.58898 0.12 0.01 0.2971
718 57.9987 1.58886 0.74 0.01 0.2971
719 58.0025 1.58877 0.38 0.01 0.2972
720 58.0107 1.58857 0.14 0.01 0.2973
721 58.0613 1.5873 0.01 0.01 0.298
722 58.089 1.58661 0.02 0.01 0.2983
723 58.092 1.58653 0.46 0.01 0.2984
724 58.1409 1.58532 1.42 0.01 0.299
725 58.1611 1.58481 0.32 0.01 0.2993
726 58.1852 1.58421 0.63 0.01 0.2996
727 58.2017 1.58381 1.36 0.01 0.2998
728 58.2268 1.58318 0.6 0.01 0.3001
729 58.2886 1.58165 0.28 0.01 0.301
730 58.3014 1.58133 0.18 0.01 0.3011
731 58.3389 1.58041 0.33 0.01 0.3016
732 58.3822 1.57934 14.46 5.48 0.3022
733 58.4007 1.57888 7.09 5.48 0.3024
734 58.4071 1.57872 0.56 5.48 0.3025
735 58.4316 1.57812 3.71 5.48 0.3029
736 58.4719 1.57713 3.28 5.48 0.3034
737 58.4854 1.5768 0.06 5.48 0.3036
738 58.499 1.57646 3.56 5.48 0.3037
739 58.5166 1.57603 8.66 5.48 0.304
740 58.5625 1.5749 0.38 5.48 0.3046
741 58.5863 1.57432 3.75 5.48 0.3049
742 58.5884 1.57427 0.73 5.48 0.3049
743 58.7218 1.57101 1.02 0 0.3067
744 58.732 1.57076 1.42 0 0.3068
745 58.7542 1.57022 0.08 0 0.3071
746 58.8439 1.56804 0.21 2.25 0.3083
747 58.9148 1.56632 0.04 2.25 0.3092
748 58.923 1.56612 0.24 2.25 0.3093
749 58.9303 1.56595 3.39 2.25 0.3094
750 58.9843 1.56464 0.08 2.25 0.3102
751 59.0211 1.56376 0.1 2.25 0.3106
752 59.0435 1.56322 0.7 2.25 0.3109
753 59.0505 1.56305 1.25 2.25 0.311
754 59.0512 1.56303 1.03 2.25 0.311
755 59.0553 1.56293 0.64 2.25 0.3111
756 59.1057 1.56172 1.31 2.25 0.3118
757 59.1067 1.5617 1.59 2.25 0.3118
758 59.1112 1.56159 3.34 2.25 0.3118
759 59.1506 1.56064 2.49 2.25 0.3124
760 59.1667 1.56025 2.58 2.25 0.3126
761 59.1682 1.56022 6.41 2.25 0.3126
762 59.179 1.55996 0.88 2.25 0.3127
763 59.1841 1.55984 0.25 2.25 0.3128
764 59.1882 1.55974 3.9 2.25 0.3129
765 59.1883 1.55974 2.61 2.25 0.3129
766 59.2179 1.55903 0.12 2.25 0.3133
767 59.2215 1.55894 5.66 2.25 0.3133
768 59.2349 1.55862 5.11 2.25 0.3135
769 59.2962 1.55716 0.73 0 0.3143
770 59.2998 1.55707 5.95 0 0.3143
771 59.4002 1.55468 0.29 3.06 0.3157
772 59.4163 1.5543 0.22 3.06 0.3159
773 59.4279 1.55402 0.19 3.06 0.316
774 59.465 1.55314 0.21 3.06 0.3165
775 59.4801 1.55278 1.45 3.06 0.3167
776 59.5485 1.55116 0.01 3.06 0.3176
777 59.5592 1.55091 1.22 1.53 0.3178
778 59.5853 1.55029 2.66 3.06 0.3181
779 59.5874 1.55024 0.02 3.06 0.3182
780 59.6129 1.54964 4.37 3.06 0.3185
781 59.6612 1.5485 1.34 3.06 0.3191
782 59.6661 1.54838 7.54 3.06 0.3192
783 59.6926 1.54776 1.22 3.06 0.3196
784 59.7058 1.54745 0.26 3.06 0.3197
785 59.7407 1.54663 0.11 3.06 0.3202
786 59.7426 1.54658 17.21 3.06 0.3202
787 59.7787 1.54574 0.2 3.06 0.3207
788 59.7816 1.54567 0.51 3.06 0.3207
789 59.8045 1.54513 0 3.06 0.321
790 59.8756 1.54346 2.57 0.05 0.322
791 59.951 1.5417 2.15 0.05 0.323
792 59.9612 1.54147 6.27 0.05 0.3231
793 59.9811 1.541 0.37 0.05 0.3234
794 59.9815 1.54099 5.99 0.05 0.3234
795 59.9849 1.54091 0 0.05 0.3235
796 59.9938 1.54071 1.01 0 0.3236

# start Validation Reply Form
_vrf_PLAT902_Photo-induced_phase 
;
PROBLEM: No (Interpretable) Reflections Found in FCF ....
RESPONSE: The reflection information is embedded in the
CIF file from line 443. Data include the list of 2theta
value, d spacing,the observed peak intensity, the
calculated peak intensity, and FWHM of the peak.
;
####################################################################### 
# 
# 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_CoW_LT
_database_code_depnum_ccdc_archive 'CCDC 2215389'
loop_
_audit_author_name
_audit_author_address
'Kenta Imoto'
;The University of Tokyo
Japan
;
_audit_update_record             
;
2022-10-26 deposited with the CCDC.	2022-12-21 downloaded from the CCDC.
;
#==============================================================================
# CHEMICAL DATA

_chemical_name_systematic        
;
    ?
;
_chemical_name_common            ?
_chemical_formula_structural     'C18 Br2 Co H0 N10 O2.50 W'
_chemical_formula_analytical     ?
_chemical_formula_sum            'C18 Br2 Co H0 N10 O2.50 W'
_chemical_formula_weight         800.99
_chemical_melting_point          ?
_chemical_compound_source        ?

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

_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21/c 1'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 x,1/2-y,1/2+z
3 -x,-y,-z
4 -x,-1/2+y,-1/2-z

_cell_length_a                   13.1330(7)
_cell_length_b                   13.7128(9)
_cell_length_c                   14.6941(14)
_cell_angle_alpha                90
_cell_angle_beta                 106.116(7)
_cell_angle_gamma                90
_cell_volume                     2542.3(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    296
_rigaku_reference_intensity_ratio 1.94
_pd_char_colour                  colourless
_exptl_crystal_density_diffrn    2.09
_exptl_crystal_F_000             1475.60

#==============================================================================
# EXPERIMENTAL DATA

_computing_data_collection       'Rigaku Ultima IV Control'
_diffrn_measurement_device_type  'Rigaku Ultima IV'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.541835
_diffrn_measurement_method       2θ
_diffrn_ambient_temperature      296

_pd_meas_2theta_range_min        5.0000
_pd_meas_2theta_range_max        60.0000
_pd_meas_2theta_range_inc        0.0200
_pd_meas_number_of_points        2751

_reflns_number_total             726
_reflns_limit_h_min              0
_reflns_limit_h_max              8
_reflns_limit_k_min              0
_reflns_limit_k_max              8
_reflns_limit_l_min              -9
_reflns_limit_l_max              9
_reflns_d_resolution_high        1.5407
_reflns_d_resolution_low         12.6169

#==============================================================================
# REFINEMENT DATA

_computing_cell_refinement       'PDXL Version 2.0.3.0 (Rigaku, 2011)'
_computing_structure_refinement  'PDXL Version 2.0.3.0 (Rigaku, 2011)'
_computing_publication_material  'PDXL Version 2.0.3.0 (Rigaku, 2011)'
_computing_molecular_graphics    ?
_refine_special_details          
;
;
_pd_calc_method                  'Rietveld Refinement'
_refine_ls_weighting_scheme      sigma
_refine_ls_structure_factor_coef Fsqd
_refine_ls_number_restraints     104
_refine_ls_number_constraints    0
_refine_ls_number_parameters     8
_refine_ls_matrix_type           full
_pd_proc_ls_prof_R_factor        0.0298
_pd_proc_ls_prof_wR_expected     0.0151
_pd_proc_ls_prof_wR_factor       0.0417
_refine_ls_goodness_of_fit_all   2.7592
_refine_ls_shift/su_max          0.0120
_refine_ls_R_I_factor            0.570

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
Br Br ? 1.2825 17.1789 5.23580 5.63770 3.98510 2.17230 16.5796 0.260900 41.4328
2.95570
;
    International Tables for Crystallography Vol. C, Table 6.1.1.4 (1999),
    and KEK Report 88-14, 1-136.
;
C C 0.017 0.009 2.31000 1.02000 1.58860 0.865000 20.8439 10.2075 0.568700
51.6512 0.215600
;
    International Tables for Crystallography Vol. C, Table 6.1.1.4 (1999),
    and KEK Report 88-14, 1-136.
;
Co Co ? 3.620 12.2841 7.34090 4.00340 2.34880 4.27910 0.278400 13.5359 71.1692
1.01180
;
    International Tables for Crystallography Vol. C, Table 6.1.1.4 (1999),
    and KEK Report 88-14, 1-136.
;
Cs Cs ? 7.913 20.3892 19.1062 10.6620 1.49530 3.56900 0.310700 24.3879 213.904
3.33520
;
    International Tables for Crystallography Vol. C, Table 6.1.1.4 (1999),
    and KEK Report 88-14, 1-136.
;
N N 0.029 0.018 12.2126 3.13220 2.01250 1.16630 0.005700 9.89330 28.9975
0.582600 -11.529
;
    International Tables for Crystallography Vol. C, Table 6.1.1.4 (1999),
    and KEK Report 88-14, 1-136.
;
O O 0.046 0.032 3.04850 2.28680 1.54630 0.867000 13.2771 5.70110 0.323900
32.9089 0.250800
;
    International Tables for Crystallography Vol. C, Table 6.1.1.4 (1999),
    and KEK Report 88-14, 1-136.
;
W W ? 5.582 29.0818 15.4300 14.4327 5.11982 1.72029 9.22590 0.321703 57.0560
9.88750
;
    International Tables for Crystallography Vol. C, Table 6.1.1.4 (1999),
    and KEK Report 88-14, 1-136.
;

#==============================================================================
# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

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
Co1 Co -0.001324 1.009992 0.271289 0.010664 Uiso 1
W1 W 0.091021 0.755154 0.017804 0.00862 Uiso 1
Br1 Br 0.504990 1.126946 0.361368 0.050661 Uiso 1
Br2 Br -0.502087 0.908543 0.175241 0.059222 Uiso 1
C1 C 0.051234 0.857267 0.121104 0.0178 Uiso 1
N1 N 0.028037 0.916463 0.178852 0.0184 Uiso 1
C2 C -0.098128 0.783577 -0.020714 0.0191 Uiso 1
N2 N -0.202930 0.801488 -0.035733 0.032 Uiso 1
C3 C 0.053319 0.637779 -0.080135 0.016 Uiso 1
N3 N 0.029538 0.577633 -0.143603 0.0165 Uiso 1
C4 C 0.049079 0.843359 -0.110572 0.022 Uiso 1
N4 N 0.025887 0.884494 -0.183317 0.0198 Uiso 1
C5 C 0.059051 0.661933 0.119934 0.0235 Uiso 1
N5 N 0.040165 0.616188 0.179546 0.0224 Uiso 1
C6 C 0.244333 0.725835 0.134963 0.0179 Uiso 1
N6 N 0.329418 0.710489 0.211634 0.019 Uiso 1
C7 C 0.175679 0.914640 0.047234 0.0282 Uiso 1
N7 N 0.229088 0.998556 0.068282 0.044 Uiso 1
C8 C 0.199884 0.731053 -0.063777 0.027 Uiso 1
N8 N 0.264501 0.719749 -0.108380 0.058 Uiso 1
N9 N 0.145451 1.054837 0.291996 0.017 Uiso 1
C9 C 0.218000 0.996360 0.255928 0.026 Uiso 1
C10 C 0.325680 1.020978 0.277528 0.035 Uiso 1
C11 C 0.367250 1.103245 0.336243 0.042 Uiso 1
C12 C 0.300905 1.163826 0.374311 0.042 Uiso 1
C13 C 0.191018 1.142317 0.353794 0.031 Uiso 1
C14 C -0.200057 0.988785 0.321699 0.026 Uiso 1
C15 C -0.310012 0.969285 0.297806 0.035994 Uiso 1
C16 C -0.363504 0.930388 0.205874 0.036 Uiso 1
C17 C -0.307517 0.909391 0.136609 0.037995 Uiso 1
C18 C -0.198672 0.927881 0.156847 0.025406 Uiso 1
N10 N -0.139950 0.968712 0.251262 0.011006 Uiso 1
O1 O -0.376211 0.871067 -0.055709 0.031004 Uiso 0.9
Cs1 Cs -0.422748 0.919215 -0.067064 0.042998 Uiso 0.1
O2 O -0.538671 0.734377 -0.088690 0.031004 Uiso 0.9
#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
    ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
W1 C1 2.23117(13) yes . .
W1 C2 2.42125(14) yes . .
W1 C3 2.12397(12) yes . .
W1 C4 2.17897(16) yes . .
W1 C5 2.10055(12) yes . .
W1 C6 2.2924(2) yes . .
W1 C7 2.43704(14) yes . .
W1 C8 2.13114(14) yes . .
Br2 Cs1 2.86508(16) yes . 3_475
Br1 C11 1.77297(10) yes . .
Br2 C16 1.77482(11) yes . .
Co1 N1 1.98223(11) yes . .
Co1 N3 1.70018(10) yes . 2_565
Co1 N4 1.90710(11) yes . 3_575
Co1 N5 1.76278(9) yes . 4_566
Co1 N9 1.96488(10) yes . .
Co1 N10 1.85043(10) yes . .
N9 C9 1.45329(7) yes . .
N9 C13 1.52317(9) yes . .
C3 N3 1.21895(8) yes . .
C4 N4 1.17166(9) yes . .
C5 N5 1.15883(7) yes . .
C6 N6 1.36502(13) yes . .
C7 N7 1.33843(7) yes . .
C8 N8 1.21759(8) yes . .
C1 N1 1.27094(7) yes . .
C2 N2 1.35454(7) yes . .
C14 N10 1.49122(11) yes . .
C18 N10 1.49632(13) yes . .
C11 C12 1.42575(7) yes . .
C12 C13 1.42092(8) yes . .
C14 C15 1.41370(8) yes . .
C9 C10 1.40192(8) yes . .
C15 C16 1.44083(13) yes . .
C16 C17 1.44045(10) yes . .
C17 C18 1.40003(8) yes . .
C10 C11 1.43303(8) yes . .
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
W1 C2 N2 175.8914(4) yes . . .
W1 C6 N6 173.7183(8) yes . . .
W1 C5 N5 175.28595(18) yes . . .
W1 C4 N4 175.0488(3) yes . . .
W1 C3 N3 173.29955(4) yes . . .
W1 C1 N1 179.04938(5) yes . . .
W1 C8 N8 177.6455(2) yes . . .
W1 C7 N7 175.2473(3) yes . . .
Br2 C16 C17 118.406(5) yes . . .
Br2 C16 C15 119.937(6) yes . . .
Br1 C11 C12 120.718(4) yes . . .
Br1 C11 C10 117.764(4) yes . . .
Co1 N4 C4 159.3674(5) yes 3_575 . .
Co1 N5 C5 154.6850(9) yes 4_556 . .
Co1 N9 C9 119.021(4) yes . . .
Co1 N9 C13 123.024(4) yes . . .
Co1 N10 C14 121.343(5) yes . . .
Co1 N1 C1 177.4515(2) yes . . .
Co1 N10 C18 119.540(6) yes . . .
Co1 N3 C3 177.56620(4) yes 2_564 . .
N1 Co1 N4 93.148(6) yes . . 3_575
N1 Co1 N5 161.5856(10) yes . . 4_566
N1 Co1 N9 86.534(5) yes . . .
N1 Co1 N10 93.614(5) yes . . .
N3 Co1 N4 174.6822(3) yes 2_565 . 3_575
N4 Co1 N10 98.653(5) yes 3_575 . .
N4 Co1 N9 80.886(5) yes 3_575 . .
N5 Co1 N10 86.217(4) yes 4_566 . .
N9 Co1 N10 179.52474(3) yes . . .
N4 Co1 N5 68.733(6) yes 3_575 . 4_566
N3 Co1 N10 85.636(6) yes 2_565 . .
N3 Co1 N9 94.817(6) yes 2_565 . .
N3 Co1 N5 108.627(6) yes 2_565 . 4_566
N5 Co1 N9 93.500(4) yes 4_566 . .
N1 Co1 N3 89.700(6) yes . . 2_565
N9 C9 C10 120.452(4) yes . . .
N9 C13 C12 119.853(4) yes . . .
C5 W1 C6 70.417(5) yes . . .
C3 W1 C5 88.148(6) yes . . .
C5 W1 C8 127.289(4) yes . . .
C6 W1 C7 76.219(3) yes . . .
C6 W1 C8 78.972(6) yes . . .
C7 W1 C8 83.957(3) yes . . .
C1 W1 C2 68.849(5) yes . . .
C1 W1 C3 151.881(2) yes . . .
C1 W1 C4 100.949(6) yes . . .
C5 W1 C7 126.240(4) yes . . .
C1 W1 C5 76.401(6) yes . . .
C1 W1 C6 85.521(6) yes . . .
C1 W1 C7 59.838(4) yes . . .
C1 W1 C8 143.165(3) yes . . .
C2 W1 C3 86.131(5) yes . . .
C2 W1 C4 73.254(6) yes . . .
C2 W1 C5 82.496(5) yes . . .
C2 W1 C6 146.516(4) yes . . .
C2 W1 C7 106.555(3) yes . . .
C2 W1 C8 134.300(5) yes . . .
C3 W1 C4 83.033(7) yes . . .
C3 W1 C6 111.525(5) yes . . .
C3 W1 C7 144.031(3) yes . . .
C3 W1 C8 64.403(4) yes . . .
C4 W1 C5 154.646(2) yes . . .
C4 W1 C6 134.891(4) yes . . .
C4 W1 C7 69.434(5) yes . . .
C4 W1 C8 69.327(5) yes . . .
C16 Br2 Cs1 99.944(4) yes . . 3_475
C14 N10 C18 118.470(5) yes . . .
C9 N9 C13 117.588(4) yes . . .
C17 C18 N10 119.852(6) yes . . .
C15 C14 N10 119.587(5) yes . . .
C9 C10 C11 121.174(4) yes . . .
C14 C15 C16 120.096(6) yes . . .
C15 C16 C17 121.654(5) yes . . .
C16 C17 C18 120.335(5) yes . . .
C10 C11 C12 121.514(4) yes . . .
C11 C12 C13 119.414(4) yes . . .

loop_
_pd_proc_point_id
_pd_proc_2theta_corrected
_pd_proc_d_spacing
_pd_calc_intensity_net
_pd_proc_intensity_net
_pd_peak_width_2theta

1 7.0003 12.6169 568.4 501.14 0.1304
2 8.9831 9.83606 16.67 0 0.123
3 9.5177 9.28478 285.6 232.61 0.121
4 10.2699 8.60631 0.21 0 0.1183
5 12.4243 7.11836 2.96 0.11 0.1106
6 12.5305 7.05831 1.54 31.61 0.1102
7 12.5454 7.04992 131.53 38.67 0.1102
8 12.901 6.85638 16.17 0 0.1089
9 14.027 6.30845 429.09 354.84 0.1051
10 14.1005 6.27574 287.5 283.25 0.1048
11 14.1138 6.26985 258.65 315.42 0.1048
12 14.3494 6.16742 8.59 0 0.104
13 14.6921 6.02431 119.37 46.25 0.1028
14 15.1348 5.84908 5.84 0 0.1014
15 15.1934 5.82667 1.12 0 0.1012
16 15.4483 5.73107 405.88 510.66 0.1003
17 15.9861 5.53947 78.94 0 0.0986
18 16.0215 5.52732 0.28 0 0.0985
19 16.7346 5.29336 6.66 0 0.0962
20 17.2504 5.13621 12.92 78.06 0.0946
21 17.2833 5.12653 65.44 60.18 0.0945
22 18.022 4.91803 965.35 527.69 0.0923
23 18.0325 4.91519 379.83 463.48 0.0922
24 18.0995 4.89713 3.19 1.73 0.092
25 18.8475 4.70445 13.19 0 0.0898
26 19.1018 4.64239 0.23 0 0.0891
27 19.3109 4.59259 52.14 0 0.0885
28 19.9323 4.45078 33.45 43.91 0.0868
29 20.4055 4.34864 1.91 10.86 0.0855
30 20.5958 4.30888 244.64 224.04 0.085
31 20.6235 4.30316 152.38 217.36 0.0849
32 20.6505 4.29758 208.72 178.2 0.0848
33 21.014 4.22407 31.97 22.6 0.0839
34 21.1071 4.20563 15.43 8.06 0.0836
35 21.1766 4.19199 4.31 8.05 0.0835
36 21.2923 4.16947 1.33 0 0.0832
37 21.3166 4.16478 2.92 9.83 0.0831
38 21.3196 4.16419 16.4 8.11 0.0831
39 21.3643 4.15559 1.42 4.62 0.083
40 22.0894 4.02078 189.6 293.01 0.0812
41 22.1659 4.00708 11.2 8.51 0.081
42 22.293 3.98452 265.38 229.61 0.0807
43 22.3358 3.97698 232.38 222.27 0.0806
44 22.3609 3.97258 52.89 18.01 0.0806
45 22.847 3.88914 0.08 0 0.0794
46 22.9032 3.87973 10.38 0 0.0793
47 23.1638 3.83667 87.58 43.89 0.0787
48 23.172 3.83532 49.96 41.46 0.0787
49 23.8186 3.73264 0.34 0 0.0774
50 24.0009 3.70471 7.49 0 0.077
51 24.0226 3.70142 18.26 24.47 0.0769
52 24.1037 3.68914 0.34 4.25 0.0768
53 24.2078 3.67351 219.11 291.99 0.0766
54 24.5572 3.62202 0.59 0 0.0759
55 24.8152 3.58495 11.05 34.74 0.0754
56 24.9978 3.55918 27.44 19.97 0.0751
57 25.0017 3.55863 7.31 3.41 0.0751
58 25.0362 3.5538 5.98 25.85 0.075
59 25.075 3.54839 19.87 0.04 0.075
60 25.214 3.52915 3.97 1.46 0.0747
61 25.2397 3.52562 119.96 118.06 0.0747
62 25.2445 3.52496 3.52 4.78 0.0747
63 25.2625 3.52248 144.71 109.57 0.0746
64 25.4964 3.4907 22.92 0 0.0742
65 25.8376 3.44536 0.02 0.11 0.0737
66 25.9693 3.42819 12.48 21.64 0.0735
67 26.0498 3.41778 31.39 2.37 0.0734
68 26.0794 3.41397 45.3 1.91 0.0733
69 26.7151 3.33415 1.64 56.28 0.0724
70 26.7379 3.33136 34.05 22.93 0.0724
71 26.9283 3.30824 224.45 210.42 0.0721
72 27.0495 3.2937 3.16 0 0.072
73 27.1757 3.27869 7.21 0 0.0718
74 27.2123 3.27436 13.29 0 0.0718
75 27.3665 3.25626 1.98 4.51 0.0716
76 27.4563 3.24582 10.29 0.23 0.0715
77 27.5142 3.23911 25.01 35.3 0.0714
78 27.5235 3.23804 14.02 4.66 0.0714
79 27.5634 3.23344 60.22 38.5 0.0714
80 27.9622 3.18822 3.66 3.56 0.071
81 28.0579 3.17757 37.53 46.87 0.0709
82 28.1131 3.17145 31.11 43.8 0.0708
83 28.1172 3.171 0.13 0.04 0.0708
84 28.1251 3.17013 2.32 18.8 0.0708
85 28.206 3.16122 3.01 1.83 0.0707
86 28.2698 3.15422 23.81 33.92 0.0707
87 28.287 3.15236 16.34 9.02 0.0706
88 28.3349 3.14713 7.66 10.31 0.0706
89 28.4203 3.13787 9.92 59.63 0.0705
90 28.4476 3.13492 46.18 54.23 0.0705
91 28.8172 3.09555 89.23 71.67 0.0702
92 28.8231 3.09493 38.03 17.67 0.0702
93 28.8711 3.08989 12.55 62.27 0.0702
94 28.9302 3.08371 49.66 40.44 0.0701
95 28.9369 3.08301 34.05 30.44 0.0701
96 28.9822 3.0783 9.63 1.81 0.0701
97 29.0157 3.07482 6.14 1.59 0.0701
98 29.0241 3.07395 76.23 40.2 0.0701
99 29.4181 3.03367 20.3 0 0.0698
100 29.4653 3.02891 0.21 0 0.0698
101 29.633 3.01216 28.76 17.4 0.0697
102 29.6397 3.01149 2.12 0.73 0.0697
103 30.0933 2.96712 1.07 0 0.0695
104 30.1943 2.95743 0.05 0 0.0695
105 30.4973 2.92873 8.54 0 0.0694
106 30.5421 2.92454 0.35 0 0.0694
107 30.6433 2.91511 0.74 0 0.0694
108 30.6624 2.91333 41.61 0 0.0694
109 30.7887 2.90167 4.05 0 0.0694
110 30.993 2.88301 14.53 0 0.0694
111 31.0435 2.87844 0.25 0 0.0694
112 31.1454 2.86925 1.51 14.65 0.0694
113 31.1452 2.86927 1.49 0 0.0694
114 31.1507 2.86877 7.56 0.01 0.0694
115 31.1868 2.86554 59.62 140.82 0.0694
116 31.2107 2.8634 13.21 0.49 0.0694
117 31.3874 2.84768 0.1 0 0.0694
118 31.5712 2.83152 7.78 0 0.0694
119 31.8885 2.80406 4.78 0 0.0695
120 32.0131 2.79343 59.92 0 0.0695
121 32.0376 2.79135 0.04 0 0.0695
122 32.1909 2.77841 1.22 0 0.0696
123 32.2814 2.77083 0 0 0.0696
124 32.2945 2.76973 5.2 0 0.0696
125 32.3474 2.76532 0.04 0 0.0696
126 32.3674 2.76366 43.37 0 0.0697
127 32.89 2.72093 0.01 1.54 0.0699
128 32.965 2.71491 13.61 62.41 0.07
129 33.0366 2.70919 70.99 63.07 0.07
130 33.0904 2.70491 0.16 2.48 0.07
131 33.1126 2.70314 0.77 1.78 0.0701
132 33.167 2.69883 0 4.46 0.0701
133 33.1829 2.69757 0.52 0.82 0.0701
134 33.2509 2.69222 0.3 15.22 0.0702
135 33.4073 2.67997 11.26 0 0.0703
136 33.4119 2.67961 0.83 0 0.0703
137 33.5699 2.66736 18.49 0 0.0704
138 33.5858 2.66613 0.07 0 0.0704
139 33.6155 2.66384 11.09 12.62 0.0704
140 33.6413 2.66186 4.14 8.74 0.0705
141 33.7017 2.65723 6.09 7.11 0.0705
142 33.8401 2.64668 2.77 20.08 0.0706
143 33.8692 2.64447 27.01 14.14 0.0707
144 33.891 2.64282 155.78 176.52 0.0707
145 33.9318 2.63973 105.57 180.4 0.0707
146 34.176 2.62143 39.4 25.13 0.071
147 34.22 2.61816 4.21 5.13 0.071
148 34.228 2.61756 9.4 26.77 0.071
149 34.3215 2.61065 0.53 0.67 0.0711
150 34.3429 2.60907 2.12 40.87 0.0711
151 34.3889 2.60568 102.84 45.96 0.0712
152 34.3989 2.60495 3.14 3.5 0.0712
153 34.5198 2.5961 10.51 20.44 0.0713
154 34.8144 2.5748 33.06 60.43 0.0717
155 34.8368 2.5732 3.15 1.95 0.0717
156 34.8656 2.57114 41.49 55.24 0.0717
157 34.9081 2.56811 2.54 21.06 0.0718
158 34.9288 2.56664 1.3 0.09 0.0718
159 34.9762 2.56326 9.65 18.62 0.0719
160 35.0282 2.55958 24.99 7.22 0.0719
161 35.0738 2.55636 0.37 6.95 0.072
162 35.0794 2.55596 4.18 11.32 0.072
163 35.4239 2.53189 6.2 10.61 0.0725
164 35.4399 2.53078 0.02 0 0.0725
165 35.4838 2.52775 6.54 0 0.0726
166 35.5255 2.52488 0.34 5.45 0.0726
167 35.5473 2.52338 25.01 39.17 0.0727
168 35.6676 2.51515 17.85 6.54 0.0728
169 35.7441 2.50994 2.53 8.71 0.073
170 35.7971 2.50634 30.03 61.3 0.073
171 35.9806 2.49398 2.31 0 0.0733
172 36.1646 2.48171 35.07 97.69 0.0736
173 36.3536 2.46924 0.66 10.88 0.0739
174 36.5101 2.45902 166.58 169.81 0.0742
175 36.5285 2.45782 60.19 26.54 0.0742
176 36.532 2.4576 122.76 172.91 0.0742
177 36.5449 2.45675 41.42 22.8 0.0743
178 36.5652 2.45544 2.21 9.62 0.0743
179 36.6715 2.44857 15.21 30.33 0.0745
180 36.7204 2.44542 26.43 33.5 0.0746
181 36.726 2.44506 3.6 17.61 0.0746
182 36.7808 2.44154 0.04 0 0.0747
183 36.8349 2.43808 12.15 12.41 0.0748
184 36.8512 2.43704 29.27 13.95 0.0748
185 36.8758 2.43546 0.19 0 0.0749
186 36.9153 2.43295 0.05 0.73 0.0749
187 36.9595 2.43015 0.27 0 0.075
188 37.4076 2.40205 19.91 0 0.0759
189 37.4339 2.40043 6.26 0 0.0759
190 37.4499 2.39944 7.76 0 0.076
191 37.4934 2.39676 0 6.51 0.0761
192 37.5102 2.39572 0.11 4.54 0.0761
193 37.5955 2.39048 2.67 4.39 0.0763
194 37.6008 2.39016 4.04 9.63 0.0763
195 37.788 2.37874 0.39 0 0.0767
196 37.8865 2.37279 3.97 3.97 0.0769
197 37.9415 2.36947 19.82 24.27 0.077
198 37.9455 2.36923 7.46 10.61 0.077
199 37.9529 2.36879 97.8 76.99 0.077
200 37.9644 2.36809 64.39 90.6 0.077
201 38.0162 2.36499 26.56 66.19 0.0772
202 38.1001 2.35997 28.03 0.99 0.0773
203 38.1843 2.35496 0.17 0.92 0.0775
204 38.1937 2.3544 14.21 0 0.0775
205 38.2213 2.35277 20.66 7.46 0.0776
206 38.2305 2.35222 1.69 0 0.0776
207 38.2685 2.34997 0.63 6.2 0.0777
208 38.4754 2.33781 0.23 0 0.0782
209 38.4891 2.33701 2.78 0 0.0782
210 38.6017 2.33045 22.07 2.05 0.0785
211 38.6434 2.32803 2.76 2.04 0.0786
212 38.6465 2.32786 1.42 2.04 0.0786
213 38.6851 2.32562 0.46 0 0.0787
214 38.7135 2.32398 2.45 1.71 0.0787
215 38.7618 2.32119 27.45 47.56 0.0789
216 38.802 2.31889 2.29 2.2 0.0789
217 38.8486 2.31621 13.76 2.6 0.0791
218 38.9211 2.31206 3.71 3.76 0.0792
219 39.0646 2.3039 0.08 0.68 0.0796
220 39.1822 2.29725 12.28 2.52 0.0799
221 39.1838 2.29716 68.95 29.67 0.0799
222 39.1992 2.2963 17.86 29.4 0.0799
223 39.3037 2.29043 17.57 5.93 0.0802
224 39.3294 2.28899 15.32 5.09 0.0802
225 39.3927 2.28546 22.92 14.4 0.0804
226 39.5968 2.27415 2.2 2.94 0.0809
227 39.5994 2.27401 0.04 0.24 0.0809
228 39.6382 2.27187 0.07 0.77 0.081
229 39.6453 2.27148 3.11 0.59 0.081
230 39.7018 2.26837 0.01 1.47 0.0812
231 39.791 2.2635 1.32 0.29 0.0814
232 39.8252 2.26163 20.07 38.78 0.0815
233 39.9063 2.25722 28.92 35.59 0.0817
234 39.9273 2.25608 3.26 2.36 0.0818
235 40.061 2.24886 0.19 0.07 0.0821
236 40.1869 2.2421 1.26 0 0.0825
237 40.2614 2.23813 0.71 1.14 0.0827
238 40.43 2.22918 0.06 0.46 0.0832
239 40.5019 2.22539 18.88 15.49 0.0834
240 40.5469 2.22303 20.06 19.37 0.0835
241 40.6169 2.21936 0.51 0.01 0.0837
242 40.6235 2.21901 0.22 0.12 0.0837
243 40.6476 2.21775 6 6.48 0.0838
244 40.704 2.21481 0.01 1.12 0.0839
245 40.7554 2.21213 0.04 0 0.0841
246 40.7707 2.21134 3.33 0 0.0841
247 40.8137 2.20911 0.7 0 0.0842
248 40.889 2.20521 4.08 0.25 0.0845
249 40.9129 2.20398 2.3 2.12 0.0845
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251 40.9888 2.20008 0.46 0.46 0.0847
252 41.0361 2.19765 0.11 0.14 0.0849
253 41.1641 2.19111 16.71 44.92 0.0853
254 41.2184 2.18835 52.37 46.72 0.0854
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256 41.3959 2.17938 6.96 5.44 0.0859
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259 41.4966 2.17432 30.93 32.88 0.0862
260 41.5015 2.17407 36.89 34.81 0.0863
261 41.5119 2.17355 43.17 32.56 0.0863
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263 41.6922 2.16457 13.53 9.11 0.0868
264 41.7105 2.16366 6.69 0 0.0869
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280 42.7795 2.11203 7.2 15.94 0.0903
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288 43.1866 2.09306 34.83 11.11 0.0916
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290 43.2199 2.09153 27.37 13.14 0.0917
291 43.2542 2.08995 8.02 9.43 0.0919
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293 43.3206 2.0869 0.16 0.35 0.0921
294 43.3678 2.08474 3.84 0.87 0.0922
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328 45.2187 2.00361 2.48 7.98 0.0988
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331 45.2576 2.00198 11.41 11.25 0.099
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339 45.5375 1.99033 0.03 1.57 0.1
340 45.5818 1.98849 28.33 34.11 0.1002
341 45.6215 1.98685 23.21 6.18 0.1003
342 45.6352 1.98629 2.3 7.17 0.1004
343 45.6385 1.98615 4.96 7.1 0.1004
344 45.7067 1.98335 17.54 6.04 0.1006
345 45.7134 1.98307 0.7 0.66 0.1007
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349 46.0876 1.96784 6.88 8.84 0.1021
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352 46.2617 1.96084 11.05 8.16 0.1028
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368 46.8316 1.9383 11.05 1.19 0.105
369 46.8939 1.93587 3.45 1.56 0.1053
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371 46.9237 1.93471 1.8 3.37 0.1054
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373 47.0191 1.931 0.24 1.21 0.1058
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389 48.0557 1.89174 0.15 2.8 0.11
390 48.0612 1.89154 0.63 0.01 0.11
391 48.1323 1.88891 0.1 0.24 0.1103
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394 48.1674 1.88761 6.14 2.86 0.1104
395 48.1718 1.88745 7.88 3.32 0.1104
396 48.4381 1.8777 29.25 17.98 0.1115
397 48.4945 1.87564 9.66 16.87 0.1118
398 48.5168 1.87483 6.47 7.14 0.1119
399 48.5182 1.87478 0.16 2.34 0.1119
400 48.5471 1.87374 0.02 0.23 0.112
401 48.6271 1.87084 20.32 8.04 0.1123
402 48.7222 1.86741 0.2 2.21 0.1127
403 48.7525 1.86632 2.52 3.3 0.1129
404 48.8709 1.86208 0.83 1.92 0.1134
405 48.9196 1.86034 0.07 1.45 0.1136
406 48.9756 1.85834 0.31 1.81 0.1138
407 48.9842 1.85803 1.18 1.59 0.1138
408 49.0145 1.85696 1.16 0.37 0.114
409 49.0586 1.85539 2.5 1.15 0.1142
410 49.0798 1.85464 4.57 0.79 0.1143
411 49.093 1.85417 1.09 1.22 0.1143
412 49.1088 1.85361 16.45 11.41 0.1144
413 49.1442 1.85236 9.56 0.78 0.1145
414 49.1909 1.85071 6.97 1.1 0.1147
415 49.199 1.85042 11.5 10.45 0.1148
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417 49.2996 1.84688 0.41 0.45 0.1152
418 49.3108 1.84649 11.02 5.92 0.1152
419 49.3125 1.84643 2.9 0.76 0.1152
420 49.3183 1.84622 27.92 11.23 0.1153
421 49.3401 1.84546 1.87 0.01 0.1154
422 49.3514 1.84507 3.95 0.16 0.1154
423 49.3655 1.84457 15.8 10.77 0.1155
424 49.4264 1.84244 1.16 6.23 0.1157
425 49.4867 1.84034 1.08 0.69 0.116
426 49.5825 1.83701 0.3 0.07 0.1164
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428 49.6039 1.83626 6.06 3 0.1165
429 49.6269 1.83546 1.88 0.84 0.1166
430 49.6388 1.83505 0.65 0.59 0.1167
431 49.6915 1.83323 1.16 0.01 0.1169
432 49.7075 1.83268 0.15 0.83 0.117
433 49.786 1.82997 15.28 2.68 0.1173
434 49.8342 1.82832 0.08 0.01 0.1175
435 49.8808 1.82672 0.01 0.08 0.1177
436 49.8842 1.8266 0.01 1.07 0.1177
437 49.9008 1.82603 2.46 2.5 0.1178
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440 50.0141 1.82216 0.01 0.15 0.1183
441 50.0269 1.82172 0.41 0.06 0.1183
442 50.0629 1.8205 0.31 0.02 0.1185
443 50.1314 1.81817 13.55 4.73 0.1188
444 50.1467 1.81765 8.17 0 0.1189
445 50.1652 1.81702 6.42 6.64 0.119
446 50.3433 1.81101 3.14 0 0.1197
447 50.352 1.81072 1.99 0 0.1198
448 50.3982 1.80917 7.23 0 0.12
449 50.418 1.8085 1.72 2.64 0.1201
450 50.4362 1.80789 0.56 0 0.1201
451 50.4532 1.80733 10.83 0 0.1202
452 50.5269 1.80486 4.34 0 0.1206
453 50.5446 1.80427 15.21 8.57 0.1206
454 50.5812 1.80305 0.01 0.27 0.1208
455 50.6004 1.80241 12 7.1 0.1209
456 50.6009 1.8024 0.01 0 0.1209
457 50.6119 1.80203 11.98 7.56 0.1209
458 50.6345 1.80128 19.32 0 0.121
459 50.6862 1.79956 1.13 4.26 0.1213
460 50.7437 1.79766 1.61 2.41 0.1215
461 50.7552 1.79728 0.04 0.68 0.1216
462 50.8452 1.79431 1.66 5.87 0.122
463 50.8675 1.79357 4.49 0.85 0.1221
464 50.9009 1.79248 24.11 30.93 0.1222
465 50.9825 1.7898 2.36 2.18 0.1226
466 50.9926 1.78947 0.03 0.1 0.1226
467 51.0081 1.78896 1.85 0.66 0.1227
468 51.0365 1.78803 0.2 0.45 0.1228
469 51.0667 1.78704 2.03 6.57 0.123
470 51.1076 1.78571 20.98 9.83 0.1231
471 51.1279 1.78505 0 0.19 0.1232
472 51.1452 1.78449 15.22 13.85 0.1233
473 51.192 1.78296 3.83 29.89 0.1235
474 51.2036 1.78259 5.4 8.64 0.1236
475 51.2392 1.78143 2.25 8.85 0.1237
476 51.2678 1.78051 0.02 1.32 0.1239
477 51.2961 1.77959 3.25 1.22 0.124
478 51.3045 1.77932 16.8 33.63 0.124
479 51.3194 1.77884 1 2.07 0.1241
480 51.3793 1.7769 1 1.38 0.1244
481 51.3953 1.77639 1.87 4.73 0.1245
482 51.4143 1.77577 12.42 12.2 0.1245
483 51.4634 1.7742 13.07 24.83 0.1248
484 51.5127 1.77262 21.4 19.81 0.125
485 51.5334 1.77195 22.51 19.2 0.1251
486 51.6619 1.76785 0.14 0.77 0.1257
487 51.7468 1.76514 20.8 5.69 0.1261
488 51.7647 1.76458 2.53 2.03 0.1261
489 51.7686 1.76445 0.11 0.21 0.1262
490 51.7838 1.76397 3.2 0.42 0.1262
491 51.8205 1.76281 0.81 2.93 0.1264
492 51.8246 1.76268 0.04 1.86 0.1264
493 51.8308 1.76248 0.44 2.27 0.1264
494 51.8422 1.76212 0.77 0.02 0.1265
495 51.8461 1.762 24.35 5.61 0.1265
496 51.87 1.76124 6.78 2.6 0.1266
497 51.9909 1.75743 7.96 1.16 0.1272
498 52.0239 1.75639 3.38 0.99 0.1273
499 52.2236 1.75015 16.35 2.44 0.1282
500 52.2413 1.74959 0.02 0 0.1283
501 52.2893 1.7481 4.09 2.54 0.1286
502 52.3779 1.74535 9.64 0 0.129
503 52.4479 1.74319 12.17 3.9 0.1293
504 52.464 1.74269 1.73 0 0.1294
505 52.4822 1.74213 3.33 2.16 0.1294
506 52.6095 1.73821 1.18 0.47 0.13
507 52.6536 1.73686 4.83 2.43 0.1302
508 52.6536 1.73686 14.25 13.1 0.1302
509 52.7067 1.73523 16.07 12.15 0.1305
510 52.7603 1.7336 0.05 0.12 0.1307
511 52.8728 1.73018 0.18 0.31 0.1313
512 52.8876 1.72973 2.09 0.42 0.1313
513 52.9265 1.72855 1.06 0 0.1315
514 52.9497 1.72784 1.65 1.29 0.1316
515 52.9858 1.72675 1.94 0.93 0.1318
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517 53.0526 1.72473 0.84 0 0.1321
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519 53.1573 1.72158 2.41 0 0.1326
520 53.168 1.72126 0.08 0 0.1327
521 53.2024 1.72023 0.2 0 0.1328
522 53.2581 1.71856 7.88 0 0.1331
523 53.2736 1.7181 1 0 0.1332
524 53.2827 1.71783 0.02 0 0.1332
525 53.3189 1.71675 9.72 0 0.1334
526 53.3755 1.71506 0.01 0 0.1337
527 53.4079 1.7141 18.29 0 0.1338
528 53.4518 1.71279 0.02 0 0.134
529 53.468 1.71231 12.77 0 0.1341
530 53.476 1.71207 2.6 0 0.1341
531 53.4832 1.71186 0.19 0 0.1342
532 53.5218 1.71071 0.08 0 0.1344
533 53.5276 1.71054 0 0 0.1344
534 53.5835 1.70889 7.24 0 0.1346
535 53.5852 1.70884 2.47 0 0.1347
536 53.6468 1.70702 0.17 0 0.1349
537 53.6481 1.70698 0.42 0 0.135
538 53.7336 1.70447 4.34 0 0.1354
539 53.7392 1.70431 4.37 0 0.1354
540 53.8317 1.7016 3.31 0 0.1358
541 53.8355 1.70149 1.01 0 0.1359
542 53.8376 1.70142 0.58 0 0.1359
543 53.9214 1.69898 0.06 0 0.1363
544 53.938 1.69849 7.78 0 0.1363
545 53.9607 1.69783 0.45 0 0.1365
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547 54.0659 1.69478 0.15 0 0.137
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549 54.0978 1.69385 0 0 0.1371
550 54.1106 1.69348 0.21 0 0.1372
551 54.1109 1.69347 0.53 0 0.1372
552 54.185 1.69133 1.23 0 0.1375
553 54.2512 1.68943 4.95 0 0.1379
554 54.2832 1.68851 0.56 0 0.138
555 54.4195 1.6846 0.3 0 0.1387
556 54.5153 1.68186 1.21 0 0.1391
557 54.5253 1.68158 0 0 0.1392
558 54.6193 1.67891 0.6 1.15 0.1396
559 54.6444 1.6782 3.82 0 0.1398
560 54.695 1.67676 11.92 23.78 0.14
561 54.7131 1.67625 1.49 0.02 0.1401
562 54.7156 1.67618 0.01 0.72 0.1401
563 54.7195 1.67607 2.79 0 0.1401
564 54.741 1.67546 1.43 0.08 0.1402
565 54.8508 1.67237 14.34 0 0.1408
566 54.8628 1.67203 5.39 0 0.1408
567 54.9581 1.66935 18.07 0 0.1413
568 54.9776 1.66881 2.94 7.05 0.1414
569 54.9797 1.66875 0.86 2.91 0.1414
570 55.023 1.66754 22.47 3.69 0.1416
571 55.0277 1.66741 14.05 19.97 0.1416
572 55.0396 1.66708 22.19 25.17 0.1417
573 55.0547 1.66665 5.08 3.29 0.1418
574 55.0813 1.66591 8.86 6.67 0.1419
575 55.0896 1.66568 5.19 1.69 0.142
576 55.0935 1.66557 5.72 0.74 0.142
577 55.145 1.66414 4.82 0.74 0.1422
578 55.1612 1.66369 0.05 3.67 0.1423
579 55.1949 1.66275 0.02 3.14 0.1425
580 55.2524 1.66116 0.36 1.31 0.1428
581 55.2627 1.66087 1.77 1.24 0.1428
582 55.2918 1.66007 2.85 2.75 0.1429
583 55.3275 1.65908 0.04 8.11 0.1431
584 55.3544 1.65834 2.06 0 0.1433
585 55.4073 1.65688 0.87 0.5 0.1435
586 55.4333 1.65616 2.23 0 0.1437
587 55.5077 1.65412 11.14 2.76 0.144
588 55.5241 1.65367 7.52 3.09 0.1441
589 55.5295 1.65352 3.37 0.98 0.1441
590 55.5872 1.65194 14.25 3.63 0.1444
591 55.7741 1.64685 15.76 7.37 0.1453
592 55.7853 1.64655 5.74 1.03 0.1454
593 55.7991 1.64617 2.05 2.4 0.1455
594 55.8057 1.64599 0.36 0.02 0.1455
595 55.8252 1.64546 20.22 7.61 0.1456
596 55.8619 1.64447 19.14 2.53 0.1458
597 55.8727 1.64418 1.52 2.55 0.1458
598 56.0049 1.64061 1.65 1.88 0.1465
599 56.0464 1.63949 0.02 0.42 0.1467
600 56.0519 1.63934 22.72 5.45 0.1467
601 56.0637 1.63903 6.46 1.84 0.1468
602 56.0872 1.6384 6.55 4.52 0.1469
603 56.0935 1.63823 0.05 0.2 0.1469
604 56.1209 1.63749 0.97 1.21 0.1471
605 56.1326 1.63718 1.1 1.06 0.1471
606 56.142 1.63693 0.14 31.5 0.1472
607 56.1421 1.63692 0.62 0.19 0.1472
608 56.1579 1.6365 1.32 0.56 0.1473
609 56.1787 1.63594 0.32 0.86 0.1474
610 56.2507 1.63402 1.82 8.56 0.1477
611 56.2726 1.63344 1.47 0.77 0.1478
612 56.3124 1.63238 0.29 7.21 0.148
613 56.3793 1.6306 2.3 12.93 0.1484
614 56.382 1.63053 21.13 80.29 0.1484
615 56.4308 1.62923 5.73 0 0.1486
616 56.4307 1.62924 2.5 57.05 0.1486
617 56.44 1.62899 17.43 0 0.1487
618 56.4639 1.62836 9.45 78.32 0.1488
619 56.4725 1.62813 12.22 25.26 0.1489
620 56.4984 1.62744 15.46 0 0.149
621 56.511 1.62711 0.18 0 0.1491
622 56.5655 1.62567 3.68 0 0.1493
623 56.5814 1.62525 0.05 0 0.1494
624 56.6011 1.62473 4.3 22.05 0.1495
625 56.6023 1.6247 5.51 0 0.1495
626 56.6096 1.62451 0.05 8.09 0.1496
627 56.6705 1.62291 31.45 0 0.1499
628 56.6963 1.62223 2.69 0 0.15
629 56.7623 1.6205 1.81 22.49 0.1503
630 56.7986 1.61955 4.17 0 0.1505
631 56.819 1.61902 13.96 0 0.1506
632 56.8352 1.6186 0.17 0 0.1507
633 56.8529 1.61813 0.42 0 0.1508
634 56.8958 1.61702 1.14 0 0.151
635 56.9014 1.61687 0.26 0 0.151
636 56.9073 1.61672 1.02 0 0.1511
637 56.9262 1.61623 0.48 0 0.1512
638 57.0347 1.61341 0.09 0 0.1517
639 57.084 1.61213 16.78 0 0.152
640 57.1446 1.61057 0.23 0 0.1523
641 57.1769 1.60973 13.15 0 0.1524
642 57.1866 1.60948 4.04 0 0.1525
643 57.2296 1.60837 9.7 0 0.1527
644 57.3005 1.60655 0.03 0 0.1531
645 57.3124 1.60625 17.62 0 0.1531
646 57.3378 1.6056 4.16 0 0.1533
647 57.3433 1.60546 8.39 0 0.1533
648 57.4246 1.60338 2.15 0 0.1537
649 57.4386 1.60302 0.58 0 0.1538
650 57.5077 1.60126 0.03 0 0.1541
651 57.5339 1.60059 0.34 0 0.1543
652 57.5822 1.59936 6.21 0 0.1545
653 57.5906 1.59915 3.55 0 0.1546
654 57.6284 1.59819 15.22 0 0.1548
655 57.6631 1.59731 1.63 0 0.1549
656 57.6735 1.59705 1.21 0 0.155
657 57.7127 1.59606 1.95 0 0.1552
658 57.7321 1.59557 0.45 0 0.1553
659 57.7405 1.59535 0.37 0 0.1553
660 57.7897 1.59411 0.01 0 0.1556
661 57.8021 1.5938 0.12 0 0.1557
662 57.9744 1.58947 0.1 0 0.1566
663 57.991 1.58906 0.09 0 0.1566
664 58.0019 1.58879 1.22 0 0.1567
665 58.0499 1.58759 1.51 0 0.157
666 58.0605 1.58732 0.16 0 0.157
667 58.076 1.58693 2.72 0 0.1571
668 58.1244 1.58573 3.93 0 0.1573
669 58.1334 1.5855 3.29 0 0.1574
670 58.1511 1.58506 0.09 0 0.1575
671 58.1702 1.58459 0.2 0 0.1576
672 58.2886 1.58165 2.96 0 0.1582
673 58.2887 1.58165 0 0 0.1582
674 58.3157 1.58098 1.46 0 0.1583
675 58.3184 1.58091 1.38 0 0.1584
676 58.3284 1.58067 15.46 0 0.1584
677 58.3306 1.58061 9.43 0 0.1584
678 58.4011 1.57887 1.16 0 0.1588
679 58.42 1.57841 4.56 0 0.1589
680 58.4272 1.57823 10.73 0 0.1589
681 58.4726 1.57711 1.17 0 0.1592
682 58.5106 1.57618 8.51 0 0.1594
683 58.5492 1.57523 1.88 0 0.1596
684 58.5805 1.57446 0.04 0 0.1597
685 58.6152 1.57361 0.54 0 0.1599
686 58.6172 1.57356 5.81 0 0.1599
687 58.6216 1.57346 0.26 0 0.1599
688 58.7407 1.57055 0.69 0 0.1606
689 58.7848 1.56948 2.31 0 0.1608
690 58.7957 1.56921 6.32 0 0.1609
691 58.8071 1.56894 5.47 0 0.1609
692 58.81 1.56886 1.51 0 0.1609
693 58.8299 1.56838 7.67 0 0.161
694 58.8395 1.56815 0.22 0 0.1611
695 58.8621 1.5676 0.07 0 0.1612
696 58.8678 1.56746 0.04 0 0.1612
697 58.8721 1.56736 0.46 0 0.1613
698 58.8958 1.56678 7.89 0 0.1614
699 58.9386 1.56575 0.4 0 0.1616
700 58.9569 1.56531 0.02 0 0.1617
701 58.9694 1.565 0.11 0 0.1618
702 59.0462 1.56315 0.24 0 0.1622
703 59.2048 1.55934 0.27 0 0.163
704 59.2462 1.55835 4.53 0 0.1633
705 59.3035 1.55698 0.84 0 0.1636
706 59.4214 1.55417 0.36 0 0.1642
707 59.4574 1.55332 17.03 0 0.1644
708 59.5591 1.55091 0.03 0 0.1649
709 59.5822 1.55036 0.02 0 0.165
710 59.5819 1.55037 2.54 0 0.165
711 59.6248 1.54936 3.65 0 0.1653
712 59.6737 1.5482 4.11 0 0.1655
713 59.692 1.54777 2.72 0 0.1656
714 59.7052 1.54746 6.42 0 0.1657
715 59.7078 1.5474 1.18 0 0.1657
716 59.8016 1.5452 0.07 0 0.1662
717 59.8123 1.54495 8.6 0 0.1663
718 59.8461 1.54416 0.93 0 0.1665
719 59.8738 1.54351 0.67 0 0.1666
720 59.9024 1.54284 1.77 0 0.1668
721 59.9094 1.54268 0.25 0 0.1668
722 59.9145 1.54256 0.01 0 0.1668
723 59.931 1.54217 0.15 0 0.1669
724 59.9446 1.54185 4.69 0 0.167
725 59.9596 1.5415 2.36 0 0.1671
726 59.9927 1.54073 3.1 0 0.1672

# start Validation Reply Form
_vrf_PLAT902_CoW_LT              
;
PROBLEM: No (Interpretable) Reflections Found in FCF ....
RESPONSE: The reflection information is embedded in the
CIF file from line 445. Data include the list of 2theta
value, d spacing,the observed peak intensity, the
calculated peak intensity, and FWHM of the peak.
;
