#------------------------------------------------------------------------------
#$Date: 2020-05-05 15:45:44 +0300 (Tue, 05 May 2020) $
#$Revision: 251567 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/61/7126148.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7126148
loop_
_publ_author_name
'Hossain, Munshi Sahid'
'Rahaman, Sk Atiur'
'Hatai, Joydev'
'Saha, Monochura'
'Bandyopadhyay, Subhajit'
_publ_section_title
;
 Switching the recognition ability of a photoswitchable receptor towards
 phosphorylated anions.
;
_journal_issue                   30
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              4172
_journal_page_last               4175
_journal_paper_doi               10.1039/d0cc00926a
_journal_volume                  56
_journal_year                    2020
_chemical_formula_moiety
'0.13(Cl O4), 0.13(C22 H22 N3 O2), 0.07(H2 O)'
_chemical_formula_sum            'C2.933 H3.067 Cl0.133 N0.4 O0.867'
_chemical_formula_weight         62.52
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_Int_Tables_number      2
_atom_sites_solution_primary     dual
_audit_creation_date             2019-07-17
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-07-17 deposited with the CCDC.	2020-03-04 downloaded from the CCDC.
;
_cell_angle_alpha                97.472(5)
_cell_angle_beta                 106.582(6)
_cell_angle_gamma                110.609(6)
_cell_formula_units_Z            30
_cell_length_a                   11.7556(9)
_cell_length_b                   13.9168(8)
_cell_length_c                   14.9786(10)
_cell_measurement_reflns_used    4164
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      24.8550
_cell_measurement_theta_min      1.8510
_cell_volume                     2124.5(3)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 7.9580
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.9985
_diffrn_measured_fraction_theta_max 0.9985
_diffrn_measurement_details
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -17.00  111.00   1.0000   50.0000
omega____ theta____ kappa____ phi______ frames
    -       26.5621   77.0000    0.0000 128

#__ type_ start__ end____ width___ exp.time_
  2 omega  -17.00  111.00   1.0000   50.0000
omega____ theta____ kappa____ phi______ frames
    -       26.5621   77.0000 -120.0000 128

#__ type_ start__ end____ width___ exp.time_
  3 omega  -17.00  111.00   1.0000   50.0000
omega____ theta____ kappa____ phi______ frames
    -       26.5621   77.0000  120.0000 128

#__ type_ start__ end____ width___ exp.time_
  4 omega  -49.00   42.00   1.0000   50.0000
omega____ theta____ kappa____ phi______ frames
    -       26.5621  -57.0000  -90.0000 91

#__ type_ start__ end____ width___ exp.time_
  5 omega    9.00  101.00   1.0000   50.0000
omega____ theta____ kappa____ phi______ frames
    -       26.5621 -136.0000 -149.0000 92
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0627091000
_diffrn_orient_matrix_UB_12      0.0416865000
_diffrn_orient_matrix_UB_13      0.0241998000
_diffrn_orient_matrix_UB_21      -0.0054077000
_diffrn_orient_matrix_UB_22      -0.0064099000
_diffrn_orient_matrix_UB_23      0.0450322000
_diffrn_orient_matrix_UB_31      0.0282855000
_diffrn_orient_matrix_UB_32      -0.0373601000
_diffrn_orient_matrix_UB_33      -0.0005356000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0606
_diffrn_reflns_av_unetI/netI     0.0912
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            16157
_diffrn_reflns_theta_full        25.0241
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         1.62
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.229
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.85048
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.4659
_exptl_crystal_F_000             981.1268
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.9791
_refine_diff_density_min         -1.1272
_refine_diff_density_rms         0.1290
_refine_ls_d_res_high            0.8401
_refine_ls_d_res_low             12.5889
_refine_ls_goodness_of_fit_ref   1.1201
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    66
_refine_ls_number_parameters     623
_refine_ls_number_reflns         7491
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.1201
_refine_ls_R_factor_all          0.0932
_refine_ls_R_factor_gt           0.0645
_refine_ls_shift/su_max          0.0009
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0545P)²+1.2466P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1457
_refine_ls_wR_factor_ref         0.1637
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              13
_reflns_limit_h_min              -13
_reflns_limit_k_max              16
_reflns_limit_k_min              -16
_reflns_limit_l_max              17
_reflns_limit_l_min              0
_reflns_number_gt                5405
_reflns_number_total             7491
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d0cc00926a2.cif
_cod_data_source_block           98CU2
_cod_depositor_comments
'Adding full bibliography for 7126147--7126148.cif.'
_cod_database_code               7126148
_chemical_oxdiff_formula         'C H N O Cu'
_reflns_odcompleteness_completeness 92.69
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     25.63
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2.a Free rotating group:
 O01T(H3aa,Hd)
2.b Secondary CH2 refined with riding coordinates:
 C011(H01a,H01b), C013(H01c,H01d), C019(H01e,H01f), C01K(H01y,H), C01M(H01n,
 H01o)
2.c Aromatic/amide H refined with riding coordinates:
 C00T(H00T), C00U(H00U), C00W(H00W), C00X(H00X), C00Y(H00Y), C010(H010),
 C014(H014), C015(H015), C01A(H01g), C01B(H01h), C01C(H01u), C01D(H01i),
 C01E(H01v), C01F(H01j), C01G(H01k), C01I(H01l), C01L(H01m), C01O(H01),
 C01Q(H1aa), C01R(H2aa)
2.d Idealised Me refined as rotating group:
 C01P(H0aa,Ha,Hb), C01S(H01p,H01q,H01r)
;
_olex2_date_sample_data_collection 2018-09-20
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_refinement_flags_posn
Cl01 Cl 1.28074(9) 1.05592(7) 0.96566(6) 0.0182(2) Uani 1.000000 .
Cl02 Cl 0.63467(10) 0.41413(8) 0.43544(9) 0.0332(3) Uani 1.000000 .
O003 O -0.0532(2) -0.07878(18) 0.40195(17) 0.0143(6) Uani 1.000000 .
O004 O 0.9164(2) 0.41749(18) 0.90585(17) 0.0171(6) Uani 1.000000 .
O005 O 0.3345(2) 0.21109(19) 0.61421(18) 0.0204(6) Uani 1.000000 .
O006 O 1.3372(2) 0.71605(19) 1.05884(18) 0.0196(6) Uani 1.000000 .
O007 O 1.2807(3) 1.0765(2) 0.87387(19) 0.0292(7) Uani 1.000000 .
O008 O 1.1807(3) 0.9527(2) 0.9495(2) 0.0313(7) Uani 1.000000 .
N009 N 0.1190(3) 0.1434(2) 0.4457(2) 0.0133(7) Uani 1.000000 .
N00A N 1.0878(3) 0.6389(2) 0.9225(2) 0.0160(7) Uani 1.000000 .
O00B O 1.2549(3) 1.1343(2) 1.0175(2) 0.0393(8) Uani 1.000000 .
N00C N 0.3207(3) 0.0022(2) 0.4794(2) 0.0165(7) Uani 1.000000 .
N00D N 1.1518(3) 0.4068(2) 0.8779(2) 0.0163(7) Uani 1.000000 .
N00E N 0.2149(3) -0.0736(2) 0.4286(2) 0.0151(7) Uani 1.000000 .
N00F N 1.2588(3) 0.4868(2) 0.9120(2) 0.0164(7) Uani 1.000000 .
O00G O 1.4038(3) 1.0584(3) 1.0192(2) 0.0451(9) Uani 1.000000 .
O00H O 0.5957(3) 0.3371(2) 0.4878(2) 0.0433(9) Uani 1.000000 .
O00I O 0.6887(3) 0.3770(2) 0.3717(3) 0.0489(9) Uani 1.000000 .
O00J O 0.7327(3) 0.5132(2) 0.5017(3) 0.0462(9) Uani 1.000000 .
C00K C 0.0227(3) 0.0882(3) 0.3597(3) 0.0132(8) Uani 1.000000 .
C00L C 1.0753(3) 0.4008(3) 0.7822(3) 0.0136(8) Uani 1.000000 .
C00M C 0.0363(4) -0.1197(3) 0.2792(3) 0.0143(8) Uani 1.000000 .
C00N C 0.9399(4) 0.3513(3) 0.7552(3) 0.0150(8) Uani 1.000000 .
O00O O 0.5248(3) 0.4315(3) 0.3837(3) 0.0649(12) Uani 1.000000 .
C00P C 0.3675(3) -0.0056(3) 0.5757(3) 0.0141(8) Uani 1.000000 .
C00Q C 0.9764(4) 0.5779(3) 0.8482(3) 0.0162(8) Uani 1.000000 .
C00R C 0.2279(3) 0.2263(3) 0.4562(3) 0.0160(8) Uani 1.000000 .
C00S C 0.1707(4) -0.0707(3) 0.3296(3) 0.0153(8) Uani 1.000000 .
C00T C 1.0522(4) 0.4220(3) 0.6228(3) 0.0184(9) Uani 1.000000 .
H00T H 1.0890(4) 0.4461(3) 0.5783(3) 0.0220(10) Uiso 1.000000 R
C00U C 0.9625(4) 0.5960(3) 0.7578(3) 0.0158(8) Uani 1.000000 .
H00U H 0.8854(4) 0.5557(3) 0.7061(3) 0.0189(10) Uiso 1.000000 R
C00V C 1.0649(4) 0.6752(3) 0.7443(3) 0.0158(8) Uani 1.000000 .
C00W C 0.9173(4) 0.3704(3) 0.5949(3) 0.0175(8) Uani 1.000000 .
H00W H 0.8646(4) 0.3586(3) 0.5315(3) 0.0210(10) Uiso 1.000000 R
C00X C 1.1312(4) 0.4373(3) 0.7162(3) 0.0164(8) Uani 1.000000 .
H00X H 1.2211(4) 0.4718(3) 0.7348(3) 0.0197(10) Uiso 1.000000 R
C00Y C -0.0105(4) -0.1228(3) 0.1819(3) 0.0161(8) Uani 1.000000 .
H00Y H -0.0995(4) -0.1556(3) 0.1472(3) 0.0193(10) Uiso 1.000000 R
C00Z C 0.4335(3) 0.0900(3) 0.6485(3) 0.0152(8) Uani 1.000000 .
C010 C 1.3372(4) 0.3974(3) 1.0338(3) 0.0180(8) Uani 1.000000 .
H010 H 1.2786(4) 0.3310(3) 0.9932(3) 0.0216(10) Uiso 1.000000 R
C011 C -0.0558(4) -0.1620(3) 0.3309(3) 0.0163(8) Uani 1.000000 .
H01a H -0.0331(4) -0.2125(3) 0.3627(3) 0.0196(10) Uiso 1.000000 R
H01b H -0.1435(4) -0.1994(3) 0.2840(3) 0.0196(10) Uiso 1.000000 R
C012 C 1.4303(3) 0.5898(3) 1.0639(3) 0.0171(8) Uani 1.000000 .
C013 C -0.0934(3) -0.0032(3) 0.3612(3) 0.0151(8) Uani 1.000000 .
H01c H -0.1557(3) -0.0375(3) 0.2961(3) 0.0182(10) Uiso 1.000000 R
H01d H -0.1356(3) 0.0235(3) 0.3991(3) 0.0182(10) Uiso 1.000000 R
C014 C 0.0360(4) 0.1184(3) 0.2780(3) 0.0161(8) Uani 1.000000 .
H014 H -0.0309(4) 0.0838(3) 0.2186(3) 0.0194(10) Uiso 1.000000 R
C015 C 0.2564(4) -0.0251(3) 0.2840(3) 0.0178(8) Uani 1.000000 .
H015 H 0.3457(4) 0.0070(3) 0.3179(3) 0.0213(10) Uiso 1.000000 R
C016 C 1.3410(3) 0.4891(3) 1.0043(3) 0.0161(8) Uani 1.000000 .
C017 C 0.8810(4) 0.3236(3) 0.8311(3) 0.0166(8) Uani 1.000000 .
C018 C 0.1508(4) 0.2013(3) 0.2849(3) 0.0179(9) Uani 1.000000 .
C019 C 0.4514(4) 0.1937(3) 0.6233(3) 0.0188(9) Uani 1.000000 .
H01e H 0.4670(4) 0.1920(3) 0.5630(3) 0.0226(10) Uiso 1.000000 R
H01f H 0.5258(4) 0.2509(3) 0.6733(3) 0.0226(10) Uiso 1.000000 R
C01A C 0.3989(4) -0.1040(3) 0.6941(3) 0.0217(9) Uani 1.000000 .
H01g H 0.3909(4) -0.1681(3) 0.7094(3) 0.0261(11) Uiso 1.000000 R
C01B C 0.4749(3) 0.0850(3) 0.7431(3) 0.0181(8) Uani 1.000000 .
H01h H 0.5156(3) 0.1475(3) 0.7921(3) 0.0217(10) Uiso 1.000000 R
C01C C 0.8620(4) 0.3368(3) 0.6611(3) 0.0163(8) Uani 1.000000 .
H01u H 0.7720(4) 0.3042(3) 0.6426(3) 0.0196(10) Uiso 1.000000 R
C01D C 0.3526(3) -0.1019(3) 0.5990(3) 0.0182(8) Uani 1.000000 .
H01i H 0.3113(3) -0.1648(3) 0.5505(3) 0.0219(10) Uiso 1.000000 R
C01E C 1.1750(4) 0.7382(3) 0.8248(3) 0.0180(8) Uani 1.000000 .
H01v H 1.2419(4) 0.7935(3) 0.8179(3) 0.0216(10) Uiso 1.000000 R
C01F C 0.0745(4) -0.0774(3) 0.1362(3) 0.0202(9) Uani 1.000000 .
H01j H 0.0425(4) -0.0799(3) 0.0712(3) 0.0242(10) Uiso 1.000000 R
C01G C 0.2073(4) -0.0282(3) 0.1878(3) 0.0194(9) Uani 1.000000 .
H01k H 0.2639(4) 0.0031(3) 0.1571(3) 0.0233(10) Uiso 1.000000 R
C01H C 1.2988(4) 0.7840(3) 1.0052(3) 0.0221(9) Uani 1.000000 .
C01I C 0.2452(4) 0.2558(3) 0.3751(3) 0.0183(8) Uani 1.000000 .
H01l H 0.3207(4) 0.3127(3) 0.3810(3) 0.0220(10) Uiso 1.000000 R
C01J C 1.1869(4) 0.7203(3) 0.9146(3) 0.0170(8) Uani 1.000000 .
C01K C 0.8728(4) 0.4945(3) 0.8713(3) 0.0202(9) Uani 1.000000 .
H01y H 0.7954(4) 0.4587(3) 0.8138(3) 0.0243(11) Uiso 1.000000 R
H H 0.8500(4) 0.5289(3) 0.9198(3) 0.0243(11) Uiso 1.000000 R
C01L C 0.4573(4) -0.0106(3) 0.7665(3) 0.0205(9) Uani 1.000000 .
H01m H 0.4847(4) -0.0122(3) 0.8308(3) 0.0246(11) Uiso 1.000000 R
C01M C 0.3195(4) 0.2844(3) 0.5584(3) 0.0228(9) Uani 1.000000 .
H01n H 0.2857(4) 0.3293(3) 0.5874(3) 0.0274(11) Uiso 1.000000 R
H01o H 0.4037(4) 0.3295(3) 0.5579(3) 0.0274(11) Uiso 1.000000 R
C01N C 1.4325(4) 0.6878(3) 1.0322(3) 0.0218(9) Uani 1.000000 .
C01O C 1.4202(4) 0.4056(3) 1.1230(3) 0.0225(9) Uani 1.000000 .
H01 H 1.4190(4) 0.3446(3) 1.1425(3) 0.0269(11) Uiso 1.000000 R
C01P C 1.0571(4) 0.6878(3) 0.6454(3) 0.0205(9) Uani 1.000000 .
H0aa H 1.095(2) 0.6458(15) 0.6186(7) 0.0308(13) Uiso 1.000000 GR
Ha H 0.9676(4) 0.6645(17) 0.6051(5) 0.0308(13) Uiso 1.000000 GR
Hb H 1.1038(19) 0.7611(4) 0.6489(3) 0.0308(13) Uiso 1.000000 GR
C01Q C 1.5062(4) 0.5055(3) 1.1841(3) 0.0266(10) Uani 1.000000 .
H1aa H 1.5608(4) 0.5113(3) 1.2452(3) 0.0319(12) Uiso 1.000000 R
C01R C 1.5103(4) 0.5962(3) 1.1536(3) 0.0230(9) Uani 1.000000 .
H2aa H 1.5682(4) 0.6625(3) 1.1947(3) 0.0277(11) Uiso 1.000000 R
C01S C 0.1691(4) 0.2286(3) 0.1944(3) 0.0282(10) Uani 1.000000 .
H01p H 0.214(2) 0.1905(16) 0.1721(11) 0.0423(15) Uiso 1.000000 GR
H01q H 0.0857(4) 0.2093(19) 0.1457(6) 0.0423(15) Uiso 1.000000 GR
H01r H 0.219(2) 0.3036(5) 0.2080(5) 0.0423(15) Uiso 1.000000 GR
O01T O 0.6505(6) 0.4664(5) 0.6742(4) 0.1051(16) Uani 1.000000 .
H009 H 0.111(4) 0.126(3) 0.497(3) 0.022(11) Uiso 1.000000 .
H01s H 0.785(3) 0.284(3) 0.800(2) 0.007(9) Uiso 1.000000 .
H01t H 0.919(3) 0.281(3) 0.868(2) 0.010(9) Uiso 1.000000 .
H01z H 1.516(4) 0.747(3) 1.067(3) 0.025(11) Uiso 1.000000 .
Hc H 1.408(4) 0.680(3) 0.965(3) 0.029(12) Uiso 1.000000 .
H01w H 1.371(4) 0.832(3) 0.992(3) 0.015(10) Uiso 1.000000 .
H01x H 1.260(4) 0.816(3) 1.041(3) 0.022(10) Uiso 1.000000 .
H00A H 1.100(4) 0.624(3) 0.979(3) 0.027(12) Uiso 1.000000 .
H3aa H 0.645(8) 0.446(7) 0.616(2) 0.158(2) Uiso 1.000000 G
Hd H 0.596(7) 0.494(7) 0.670(5) 0.158(2) Uiso 1.000000 G
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Cl 0.14873 0.16029 11.46040 7.19640 6.25560 1.64550 0.01040 1.16620 18.51940
47.77840 -9.55739974976
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.01158 0.00611 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
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
O008 Cl01 O007 108.86(17) . . ?
O00B Cl01 O007 109.28(17) . . ?
O00B Cl01 O008 109.41(18) . . ?
O00G Cl01 O007 109.79(18) . . ?
O00G Cl01 O008 109.40(18) . . ?
O00G Cl01 O00B 110.1(2) . . ?
O00I Cl02 O00H 109.36(19) . . ?
O00J Cl02 O00H 109.8(2) . . ?
O00J Cl02 O00I 108.50(19) . . ?
O00O Cl02 O00H 109.15(18) . . ?
O00O Cl02 O00I 111.1(2) . . ?
O00O Cl02 O00J 108.9(2) . . ?
C013 O003 C011 113.5(3) . . ?
C01K O004 C017 113.9(3) . . ?
C01M O005 C019 113.4(3) . . ?
C01N O006 C01H 112.2(3) . . ?
C00R N009 C00K 123.6(3) . . ?
H009 N009 C00K 119(3) . . ?
H009 N009 C00R 117(3) . . ?
C01J N00A C00Q 123.6(3) . . ?
H00A N00A C00Q 119(3) . . ?
H00A N00A C01J 117(3) . . ?
C00P N00C N00E 112.9(3) . . ?
C00L N00D N00F 113.2(3) . . ?
C00S N00E N00C 113.6(3) . . ?
C016 N00F N00D 113.7(3) . . ?
C013 C00K N009 116.5(3) . . ?
C014 C00K N009 118.8(3) . . ?
C014 C00K C013 124.7(3) . . ?
C00N C00L N00D 117.2(3) . . ?
C00X C00L N00D 122.2(3) . . ?
C00X C00L C00N 120.5(3) . . ?
C00Y C00M C00S 118.7(3) . . ?
C011 C00M C00S 120.4(3) . . ?
C011 C00M C00Y 120.8(3) . . ?
C017 C00N C00L 119.4(3) . . ?
C01C C00N C00L 119.3(3) . . ?
C01C C00N C017 121.1(3) . . ?
C00Z C00P N00C 116.8(3) . . ?
C01D C00P N00C 123.0(3) . . ?
C01D C00P C00Z 120.2(3) . . ?
C00U C00Q N00A 118.9(3) . . ?
C01K C00Q N00A 116.4(3) . . ?
C01K C00Q C00U 124.6(4) . . ?
C01I C00R N009 118.6(3) . . ?
C01M C00R N009 116.4(3) . . ?
C01M C00R C01I 124.9(3) . . ?
C00M C00S N00E 116.7(3) . . ?
C015 C00S N00E 122.3(3) . . ?
C015 C00S C00M 121.0(3) . . ?
C00W C00T H00T 119.9(2) . . ?
C00X C00T H00T 119.9(2) . . ?
C00X C00T C00W 120.2(3) . . ?
H00U C00U C00Q 120.0(2) . . ?
C00V C00U C00Q 119.9(4) . . ?
C00V C00U H00U 120.0(2) . . ?
C01E C00V C00U 118.1(3) . . ?
C01P C00V C00U 120.5(3) . . ?
C01P C00V C01E 121.4(3) . . ?
H00W C00W C00T 119.9(2) . . ?
C01C C00W C00T 120.2(3) . . ?
C01C C00W H00W 119.9(2) . . ?
C00T C00X C00L 119.5(3) . . ?
H00X C00X C00L 120.3(2) . . ?
H00X C00X C00T 120.3(2) . . ?
H00Y C00Y C00M 119.7(2) . . ?
C01F C00Y C00M 120.5(4) . . ?
C01F C00Y H00Y 119.7(2) . . ?
C019 C00Z C00P 120.2(3) . . ?
C01B C00Z C00P 118.3(3) . . ?
C01B C00Z C019 121.4(3) . . ?
C016 C010 H010 120.1(2) . . ?
C01O C010 H010 120.1(2) . . ?
C01O C010 C016 119.8(4) . . ?
C00M C011 O003 112.7(3) . . ?
H01a C011 O003 109.05(17) . . ?
H01a C011 C00M 109.05(19) . . ?
H01b C011 O003 109.05(18) . . ?
H01b C011 C00M 109.0(2) . . ?
H01b C011 H01a 107.8 . . ?
C01N C012 C016 120.4(3) . . ?
C01R C012 C016 118.5(3) . . ?
C01R C012 C01N 121.1(3) . . ?
C00K C013 O003 110.3(3) . . ?
H01c C013 O003 109.59(18) . . ?
H01c C013 C00K 109.6(2) . . ?
H01d C013 O003 109.59(17) . . ?
H01d C013 C00K 109.59(18) . . ?
H01d C013 H01c 108.1 . . ?
H014 C014 C00K 120.2(2) . . ?
C018 C014 C00K 119.6(4) . . ?
C018 C014 H014 120.2(2) . . ?
H015 C015 C00S 120.4(2) . . ?
C01G C015 C00S 119.2(4) . . ?
C01G C015 H015 120.4(2) . . ?
C010 C016 N00F 122.9(3) . . ?
C012 C016 N00F 116.3(3) . . ?
C012 C016 C010 120.7(3) . . ?
C00N C017 O004 111.5(3) . . ?
H01s C017 O004 112.3(18) . . ?
H01s C017 C00N 109.5(19) . . ?
H01t C017 O004 102.4(19) . . ?
H01t C017 C00N 111.0(19) . . ?
H01t C017 H01s 110(3) . . ?
C01I C018 C014 118.8(3) . . ?
C01S C018 C014 119.5(4) . . ?
C01S C018 C01I 121.7(3) . . ?
C00Z C019 O005 108.5(3) . . ?
H01e C019 O005 109.99(18) . . ?
H01e C019 C00Z 109.99(19) . . ?
H01f C019 O005 109.99(18) . . ?
H01f C019 C00Z 110.0(2) . . ?
H01f C019 H01e 108.4 . . ?
C01D C01A H01g 120.0(2) . . ?
C01L C01A H01g 120.0(2) . . ?
C01L C01A C01D 119.9(4) . . ?
H01h C01B C00Z 119.2(2) . . ?
C01L C01B C00Z 121.5(3) . . ?
C01L C01B H01h 119.2(2) . . ?
C00W C01C C00N 120.4(3) . . ?
H01u C01C C00N 119.8(2) . . ?
H01u C01C C00W 119.8(2) . . ?
C01A C01D C00P 120.1(3) . . ?
H01i C01D C00P 120.0(2) . . ?
H01i C01D C01A 120.0(2) . . ?
H01v C01E C00V 119.3(2) . . ?
C01J C01E C00V 121.4(3) . . ?
C01J C01E H01v 119.3(2) . . ?
H01j C01F C00Y 120.0(2) . . ?
C01G C01F C00Y 119.9(3) . . ?
C01G C01F H01j 120.0(2) . . ?
C01F C01G C015 120.7(3) . . ?
H01k C01G C015 119.6(2) . . ?
H01k C01G C01F 119.6(2) . . ?
C01J C01H O006 110.5(3) . . ?
H01w C01H O006 111(2) . . ?
H01w C01H C01J 111(2) . . ?
H01x C01H O006 105(2) . . ?
H01x C01H C01J 102(2) . . ?
H01x C01H H01w 116(3) . . ?
C018 C01I C00R 120.4(3) . . ?
H01l C01I C00R 119.8(2) . . ?
H01l C01I C018 119.8(2) . . ?
C01E C01J N00A 118.0(4) . . ?
C01H C01J N00A 116.4(3) . . ?
C01H C01J C01E 125.6(3) . . ?
C00Q C01K O004 111.7(3) . . ?
H01y C01K O004 109.27(19) . . ?
H01y C01K C00Q 109.3(2) . . ?
H C01K O004 109.27(17) . . ?
H C01K C00Q 109.27(19) . . ?
H C01K H01y 107.9 . . ?
C01B C01L C01A 119.8(4) . . ?
H01m C01L C01A 120.1(2) . . ?
H01m C01L C01B 120.1(2) . . ?
C00R C01M O005 110.7(3) . . ?
H01n C01M O005 109.50(19) . . ?
H01n C01M C00R 109.5(2) . . ?
H01o C01M O005 109.50(19) . . ?
H01o C01M C00R 109.5(2) . . ?
H01o C01M H01n 108.1 . . ?
C012 C01N O006 107.5(3) . . ?
H01z C01N O006 106(2) . . ?
H01z C01N C012 110(2) . . ?
Hc C01N O006 105(2) . . ?
Hc C01N C012 115(2) . . ?
Hc C01N H01z 112(3) . . ?
H01 C01O C010 120.1(2) . . ?
C01Q C01O C010 119.9(4) . . ?
C01Q C01O H01 120.1(2) . . ?
H0aa C01P C00V 109.5 . . ?
Ha C01P C00V 109.5 . . ?
Ha C01P H0aa 109.5 . . ?
Hb C01P C00V 109.5 . . ?
Hb C01P H0aa 109.5 . . ?
Hb C01P Ha 109.5 . . ?
H1aa C01Q C01O 120.1(2) . . ?
C01R C01Q C01O 119.9(4) . . ?
C01R C01Q H1aa 120.1(2) . . ?
C01Q C01R C012 121.2(4) . . ?
H2aa C01R C012 119.4(2) . . ?
H2aa C01R C01Q 119.4(2) . . ?
H01p C01S C018 109.5 . . ?
H01q C01S C018 109.5 . . ?
H01q C01S H01p 109.5 . . ?
H01r C01S C018 109.5 . . ?
H01r C01S H01p 109.5 . . ?
H01r C01S H01q 109.5 . . ?
Hd O01T H3aa 104.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cl01 O007 1.440(3) . ?
Cl01 O008 1.436(3) . ?
Cl01 O00B 1.426(3) . ?
Cl01 O00G 1.426(3) . ?
Cl02 O00H 1.433(3) . ?
Cl02 O00I 1.425(3) . ?
Cl02 O00J 1.444(3) . ?
Cl02 O00O 1.423(3) . ?
O003 C011 1.452(4) . ?
O003 C013 1.433(4) . ?
O004 C017 1.451(4) . ?
O004 C01K 1.434(4) . ?
O005 C019 1.450(4) . ?
O005 C01M 1.426(4) . ?
O006 C01H 1.426(5) . ?
O006 C01N 1.446(4) . ?
N009 C00K 1.352(4) . ?
N009 C00R 1.338(4) . ?
N009 H009 0.86(4) . ?
N00A C00Q 1.347(5) . ?
N00A C01J 1.356(5) . ?
N00A H00A 0.89(4) . ?
N00C N00E 1.251(4) . ?
N00C C00P 1.423(5) . ?
N00D N00F 1.258(4) . ?
N00D C00L 1.432(5) . ?
N00E C00S 1.436(5) . ?
N00F C016 1.431(5) . ?
C00K C013 1.512(5) . ?
C00K C014 1.376(5) . ?
C00L C00N 1.399(5) . ?
C00L C00X 1.391(5) . ?
C00M C00S 1.399(5) . ?
C00M C00Y 1.393(5) . ?
C00M C011 1.506(5) . ?
C00N C017 1.515(5) . ?
C00N C01C 1.387(5) . ?
C00P C00Z 1.405(5) . ?
C00P C01D 1.392(5) . ?
C00Q C00U 1.384(5) . ?
C00Q C01K 1.516(5) . ?
C00R C01I 1.378(5) . ?
C00R C01M 1.510(5) . ?
C00S C015 1.393(5) . ?
C00T H00T 0.9300 . ?
C00T C00W 1.396(5) . ?
C00T C00X 1.381(5) . ?
C00U H00U 0.9300 . ?
C00U C00V 1.403(5) . ?
C00V C01E 1.390(5) . ?
C00V C01P 1.496(5) . ?
C00W H00W 0.9300 . ?
C00W C01C 1.378(5) . ?
C00X H00X 0.9300 . ?
C00Y H00Y 0.9300 . ?
C00Y C01F 1.387(5) . ?
C00Z C019 1.496(5) . ?
C00Z C01B 1.380(5) . ?
C010 H010 0.9300 . ?
C010 C016 1.393(5) . ?
C010 C01O 1.374(5) . ?
C011 H01a 0.9700 . ?
C011 H01b 0.9700 . ?
C012 C016 1.403(5) . ?
C012 C01N 1.496(5) . ?
C012 C01R 1.374(5) . ?
C013 H01c 0.9700 . ?
C013 H01d 0.9700 . ?
C014 H014 0.9300 . ?
C014 C018 1.399(5) . ?
C015 H015 0.9300 . ?
C015 C01G 1.380(5) . ?
C017 H01s 0.99(3) . ?
C017 H01t 0.99(3) . ?
C018 C01I 1.385(5) . ?
C018 C01S 1.506(5) . ?
C019 H01e 0.9700 . ?
C019 H01f 0.9700 . ?
C01A H01g 0.9300 . ?
C01A C01D 1.380(5) . ?
C01A C01L 1.386(5) . ?
C01B H01h 0.9300 . ?
C01B C01L 1.381(5) . ?
C01C H01u 0.9300 . ?
C01D H01i 0.9300 . ?
C01E H01v 0.9300 . ?
C01E C01J 1.376(5) . ?
C01F H01j 0.9300 . ?
C01F C01G 1.388(5) . ?
C01G H01k 0.9300 . ?
C01H C01J 1.485(5) . ?
C01H H01w 0.97(4) . ?
C01H H01x 0.96(4) . ?
C01I H01l 0.9300 . ?
C01K H01y 0.9700 . ?
C01K H 0.9700 . ?
C01L H01m 0.9300 . ?
C01M H01n 0.9700 . ?
C01M H01o 0.9700 . ?
C01N H01z 0.98(4) . ?
C01N Hc 0.94(4) . ?
C01O H01 0.9300 . ?
C01O C01Q 1.394(6) . ?
C01P H0aa 0.9600 . ?
C01P Ha 0.9600 . ?
C01P Hb 0.9600 . ?
C01Q H1aa 0.9300 . ?
C01Q C01R 1.387(5) . ?
C01R H2aa 0.9300 . ?
C01S H01p 0.9600 . ?
C01S H01q 0.9600 . ?
C01S H01r 0.9600 . ?
O01T H3aa 0.8500 . ?
O01T Hd 0.8500 . ?
