#------------------------------------------------------------------------------
#$Date: 2016-03-25 09:47:12 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179733 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/29/7002951.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_7002951
loop_
_publ_author_name
'Bullock, Sam J.'
'Felton, Cara E.'
'Fennessy, Rebecca V.'
'Harding, Lindsay P.'
'Andrews, Michael'
'Pope, Simon J. A.'
'Rice, Craig R.'
'Riis-Johannessen, T.'
_publ_section_title
;
 Coumarin-based luminescent ligand that forms helicates with dicationic
 metal ions
;
_journal_issue                   47
_journal_name_full               'Dalton Transactions'
_journal_page_first              10570
_journal_page_last               10573
_journal_paper_doi               10.1039/b913103e
_journal_year                    2009
_chemical_formula_sum            'C76 H58 Cl4 Cu2 N12 O37 S4'
_chemical_formula_weight         2128.46
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 97.4190(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.5727(8)
_cell_length_b                   26.2699(12)
_cell_length_c                   19.3291(9)
_cell_measurement_reflns_used    1000
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      22.2
_cell_measurement_theta_min      1.3
_cell_volume                     8344.7(7)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SHELXTL (Bruker, 2001)'
_computing_molecular_graphics    'SHELXTL (Bruker, 2001)'
_computing_publication_material  'SHELXTL (Bruker, 2001)'
_computing_structure_refinement  'SHELXTL (Bruker, 2001)'
_computing_structure_solution    'SHELXTL (Bruker, 2001)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 5.6
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'frames each covering 0.3° inω'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0381
_diffrn_reflns_av_sigmaI/netI    0.0347
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            43033
_diffrn_reflns_theta_full        22.21
_diffrn_reflns_theta_max         22.21
_diffrn_reflns_theta_min         1.32
_exptl_absorpt_coefficient_mu    0.841
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.876613
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.694
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             4336
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_platon_squeeze_details
;
;
_refine_diff_density_max         0.692
_refine_diff_density_min         -1.093
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1193
_refine_ls_number_reflns         10512
_refine_ls_number_restraints     93
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0575
_refine_ls_R_factor_gt           0.0445
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0675P)²+14.4685P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1148
_refine_ls_wR_factor_ref         0.1219
_reflns_number_gt                8476
_reflns_number_total             10512
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b913103e.txt
_cod_data_source_block           shelxl
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7002951
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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
Cu1 Cu 0.40363(3) 0.912941(18) 0.34560(3) 0.01728(15) Uani 1 1 d . . .
Cu2 Cu 0.45115(3) 0.899230(18) 0.12356(3) 0.01890(15) Uani 1 1 d . . .
O11 O 0.43767(18) 0.87354(11) 0.44575(15) 0.0235(7) Uani 1 1 d . . .
C12 C 0.5008(3) 0.87596(16) 0.4854(2) 0.0192(10) Uani 1 1 d . . .
C13 C 0.5630(3) 0.91529(16) 0.4867(2) 0.0195(10) Uani 1 1 d . . .
C14 C 0.6297(3) 0.91166(16) 0.5348(2) 0.0222(10) Uani 1 1 d . . .
H42 H 0.6720 0.9360 0.5343 0.027 Uiso 1 1 calc R . .
C15 C 0.6386(3) 0.87236(16) 0.5864(2) 0.0219(10) Uani 1 1 d . . .
C16 C 0.7034(3) 0.86912(17) 0.6405(2) 0.0280(11) Uani 1 1 d . . .
H40 H 0.7471 0.8927 0.6430 0.034 Uiso 1 1 calc R . .
C17 C 0.7029(3) 0.83135(19) 0.6902(2) 0.0327(12) Uani 1 1 d . . .
H39 H 0.7465 0.8293 0.7272 0.039 Uiso 1 1 calc R . .
C18 C 0.6396(3) 0.79633(18) 0.6869(3) 0.0318(12) Uani 1 1 d . . .
H38 H 0.6400 0.7710 0.7221 0.038 Uiso 1 1 calc R . .
C19 C 0.5767(3) 0.79784(17) 0.6336(2) 0.0302(12) Uani 1 1 d . . .
H37 H 0.5343 0.7733 0.6303 0.036 Uiso 1 1 calc R . .
C110 C 0.5767(3) 0.83634(17) 0.5846(2) 0.0252(11) Uani 1 1 d . . .
O111 O 0.51140(18) 0.83820(11) 0.53314(15) 0.0245(7) Uani 1 1 d . . .
N21 N 0.4912(2) 0.96126(13) 0.38134(17) 0.0157(8) Uani 1 1 d . . .
C22 C 0.4876(3) 1.00633(15) 0.3510(2) 0.0182(10) Uani 1 1 d . . .
S23 S 0.55767(7) 1.04885(4) 0.38901(6) 0.0213(3) Uani 1 1 d . . .
C24 C 0.5901(3) 1.00490(16) 0.4514(2) 0.0208(10) Uani 1 1 d . . .
H33A H 0.6315 1.0110 0.4893 0.025 Uiso 1 1 calc R . .
C25 C 0.5496(3) 0.96011(16) 0.4402(2) 0.0187(10) Uani 1 1 d . . .
N31 N 0.3863(2) 0.97550(12) 0.26389(17) 0.0159(8) Uani 1 1 d . . .
C32 C 0.3305(2) 0.98109(15) 0.2088(2) 0.0176(10) Uani 1 1 d . . .
C33 C 0.3122(3) 1.02874(16) 0.1777(2) 0.0201(10) Uani 1 1 d . . .
C34 C 0.3535(3) 1.07129(16) 0.2053(2) 0.0215(10) Uani 1 1 d . . .
H29 H 0.3416 1.1040 0.1856 0.026 Uiso 1 1 calc R . .
C35 C 0.4125(3) 1.06524(16) 0.2620(2) 0.0203(10) Uani 1 1 d . . .
H28 H 0.4421 1.0938 0.2817 0.024 Uiso 1 1 calc R . .
C36 C 0.4280(2) 1.01724(15) 0.2900(2) 0.0166(10) Uani 1 1 d . . .
O37 O 0.25630(18) 1.02830(11) 0.12028(15) 0.0245(7) Uani 1 1 d . . .
C38 C 0.2302(3) 1.07682(17) 0.0900(3) 0.0304(12) Uani 1 1 d . . .
H31A H 0.2071 1.0975 0.1248 0.046 Uiso 1 1 calc R . .
H31B H 0.1889 1.0713 0.0496 0.046 Uiso 1 1 calc R . .
H31C H 0.2770 1.0946 0.0750 0.046 Uiso 1 1 calc R . .
N41 N 0.3370(2) 0.89569(12) 0.16453(18) 0.0181(8) Uani 1 1 d . . .
C42 C 0.2896(3) 0.93297(16) 0.1833(2) 0.0189(10) Uani 1 1 d . . .
C43 C 0.2060(3) 0.92612(16) 0.1850(2) 0.0206(10) Uani 1 1 d . . .
C44 C 0.1719(3) 0.87856(16) 0.1684(2) 0.0234(10) Uani 1 1 d . . .
H22A H 0.1152 0.8731 0.1679 0.028 Uiso 1 1 calc R . .
C45 C 0.2222(3) 0.83966(16) 0.1529(2) 0.0223(10) Uani 1 1 d . . .
H21 H 0.2006 0.8065 0.1434 0.027 Uiso 1 1 calc R . .
C46 C 0.3042(3) 0.84851(15) 0.1511(2) 0.0200(10) Uani 1 1 d . . .
O47 O 0.16637(17) 0.96659(11) 0.20616(16) 0.0258(7) Uani 1 1 d . . .
C48 C 0.0790(3) 0.96594(19) 0.1949(3) 0.0321(12) Uani 1 1 d . . .
H24A H 0.0604 0.9588 0.1457 0.048 Uiso 1 1 calc R . .
H24B H 0.0581 0.9991 0.2075 0.048 Uiso 1 1 calc R . .
H24C H 0.0589 0.9394 0.2240 0.048 Uiso 1 1 calc R . .
N51 N 0.4368(2) 0.82566(12) 0.12380(17) 0.0192(8) Uani 1 1 d . . .
C52 C 0.3633(3) 0.81097(15) 0.1349(2) 0.0205(10) Uani 1 1 d . . .
S53 S 0.34922(8) 0.74677(4) 0.12929(7) 0.0303(3) Uani 1 1 d . . .
C54 C 0.4451(3) 0.73992(17) 0.1087(2) 0.0289(11) Uani 1 1 d . . .
H44 H 0.4689 0.7081 0.1000 0.035 Uiso 1 1 calc R . .
C55 C 0.4839(3) 0.78553(16) 0.1062(2) 0.0228(11) Uani 1 1 d . . .
O61 O 0.56288(18) 0.88434(11) 0.08920(15) 0.0223(7) Uani 1 1 d . . .
C62 C 0.5981(3) 0.84388(17) 0.0819(2) 0.0214(10) Uani 1 1 d . . .
C63 C 0.5659(3) 0.79293(16) 0.0862(2) 0.0213(10) Uani 1 1 d . . .
C64 C 0.6105(3) 0.75326(16) 0.0672(2) 0.0232(11) Uani 1 1 d . . .
H47 H 0.5884 0.7199 0.0671 0.028 Uiso 1 1 calc R . .
C65 C 0.6895(3) 0.76017(16) 0.0474(2) 0.0241(11) Uani 1 1 d . . .
C66 C 0.7379(3) 0.72044(18) 0.0277(2) 0.0315(12) Uani 1 1 d . . .
H49 H 0.7172 0.6867 0.0249 0.038 Uiso 1 1 calc R . .
C67 C 0.8145(3) 0.72984(19) 0.0124(2) 0.0338(12) Uani 1 1 d . . .
H50 H 0.8467 0.7026 -0.0012 0.041 Uiso 1 1 calc R . .
C68 C 0.8461(3) 0.7792(2) 0.0166(3) 0.0358(13) Uani 1 1 d . . .
H51 H 0.9000 0.7851 0.0067 0.043 Uiso 1 1 calc R . .
C69 C 0.7996(3) 0.81951(19) 0.0351(2) 0.0307(12) Uani 1 1 d . . .
H52 H 0.8202 0.8533 0.0374 0.037 Uiso 1 1 calc R . .
C610 C 0.7225(3) 0.80871(16) 0.0499(2) 0.0230(11) Uani 1 1 d . . .
O611 O 0.67531(18) 0.84950(11) 0.06797(15) 0.0247(7) Uani 1 1 d . . .
O71 O 0.32091(18) 0.95852(11) 0.39043(15) 0.0226(7) Uani 1 1 d . . .
C72 C 0.2465(3) 0.95422(16) 0.3852(2) 0.0214(10) Uani 1 1 d . . .
C73 C 0.1989(3) 0.90910(17) 0.3655(2) 0.0213(10) Uani 1 1 d . . .
C74 C 0.1170(3) 0.91192(18) 0.3656(2) 0.0277(11) Uani 1 1 d . . .
H11 H 0.0850 0.8825 0.3535 0.033 Uiso 1 1 calc R . .
C75 C 0.0778(3) 0.95674(19) 0.3831(2) 0.0291(12) Uani 1 1 d . . .
C76 C -0.0067(3) 0.9611(2) 0.3842(3) 0.0432(14) Uani 1 1 d . . .
H17 H -0.0412 0.9327 0.3720 0.052 Uiso 1 1 calc R . .
C77 C -0.0391(3) 1.0063(2) 0.4029(3) 0.0451(15) Uani 1 1 d . . .
H16A H -0.0962 1.0090 0.4038 0.054 Uiso 1 1 calc R . .
C78 C 0.0101(3) 1.0483(2) 0.4204(3) 0.0429(14) Uani 1 1 d . . .
H15 H -0.0136 1.0793 0.4334 0.052 Uiso 1 1 calc R . .
C79 C 0.0922(3) 1.0456(2) 0.4191(3) 0.0376(13) Uani 1 1 d . . .
H14 H 0.1261 1.0743 0.4306 0.045 Uiso 1 1 calc R . .
C710 C 0.1247(3) 0.99960(19) 0.4003(2) 0.0291(12) Uani 1 1 d . . .
O711 O 0.20773(18) 0.99738(11) 0.39979(16) 0.0281(8) Uani 1 1 d . . .
N81 N 0.3175(2) 0.86173(13) 0.33219(17) 0.0186(8) Uani 1 1 d . . .
C82 C 0.3441(3) 0.81553(16) 0.3215(2) 0.0200(10) Uani 1 1 d . . .
S83 S 0.27522(7) 0.76886(4) 0.33032(6) 0.0275(3) Uani 1 1 d . . .
C84 C 0.2074(3) 0.81378(18) 0.3500(2) 0.0285(11) Uani 1 1 d . . .
H8 H 0.1539 0.8064 0.3599 0.034 Uiso 1 1 calc R . .
C85 C 0.2398(3) 0.86169(16) 0.3499(2) 0.0211(10) Uani 1 1 d . . .
N91 N 0.4681(2) 0.85318(12) 0.30198(17) 0.0182(8) Uani 1 1 d . . .
C92 C 0.5430(3) 0.85184(15) 0.2840(2) 0.0171(10) Uani 1 1 d . . .
C93 C 0.5824(3) 0.80599(16) 0.2715(2) 0.0226(11) Uani 1 1 d . . .
C94 C 0.5419(3) 0.76058(16) 0.2787(2) 0.0251(11) Uani 1 1 d . . .
H4 H 0.5675 0.7289 0.2721 0.030 Uiso 1 1 calc R . .
C95 C 0.4635(3) 0.76214(16) 0.2959(2) 0.0248(11) Uani 1 1 d . . .
H5 H 0.4343 0.7315 0.3003 0.030 Uiso 1 1 calc R . .
C96 C 0.4278(3) 0.80860(16) 0.3065(2) 0.0211(10) Uani 1 1 d . . .
O97 O 0.65584(18) 0.81124(11) 0.25025(16) 0.0267(7) Uani 1 1 d . . .
C98 C 0.7033(3) 0.76575(17) 0.2438(3) 0.0315(12) Uani 1 1 d . . .
H3A H 0.7146 0.7491 0.2894 0.047 Uiso 1 1 calc R . .
H3B H 0.7548 0.7749 0.2271 0.047 Uiso 1 1 calc R . .
H3C H 0.6728 0.7424 0.2106 0.047 Uiso 1 1 calc R . .
N101 N 0.5401(2) 0.92746(12) 0.21772(17) 0.0162(8) Uani 1 1 d . . .
C102 C 0.5800(3) 0.90176(15) 0.2701(2) 0.0185(10) Uani 1 1 d . . .
C103 C 0.6506(3) 0.92029(15) 0.3095(2) 0.0182(10) Uani 1 1 d . . .
C104 C 0.6796(3) 0.96760(16) 0.2932(2) 0.0209(10) Uani 1 1 d . . .
H66 H 0.7274 0.9812 0.3189 0.025 Uiso 1 1 calc R . .
C105 C 0.6377(3) 0.99458(16) 0.2387(2) 0.0198(10) Uani 1 1 d . . .
H65 H 0.6561 1.0272 0.2266 0.024 Uiso 1 1 calc R . .
C106 C 0.5686(3) 0.97363(15) 0.2021(2) 0.0178(10) Uani 1 1 d . . .
O107 O 0.68288(18) 0.89001(11) 0.36291(15) 0.0244(7) Uani 1 1 d . . .
C108 C 0.7583(3) 0.90507(19) 0.4017(3) 0.0361(13) Uani 1 1 d . . .
H68A H 0.7998 0.9081 0.3701 0.054 Uiso 1 1 calc R . .
H68B H 0.7753 0.8795 0.4374 0.054 Uiso 1 1 calc R . .
H68C H 0.7514 0.9380 0.4241 0.054 Uiso 1 1 calc R . .
N111 N 0.4607(2) 0.97281(12) 0.10391(17) 0.0174(8) Uani 1 1 d . . .
C112 C 0.5185(3) 0.99821(15) 0.1435(2) 0.0187(10) Uani 1 1 d . . .
S113 S 0.52586(7) 1.06082(4) 0.12075(6) 0.0219(3) Uani 1 1 d . . .
C114 C 0.4508(3) 1.05168(15) 0.0533(2) 0.0214(10) Uani 1 1 d . . .
H90 H 0.4317 1.0774 0.0208 0.026 Uiso 1 1 calc R . .
C115 C 0.4211(3) 1.00331(15) 0.0513(2) 0.0189(10) Uani 1 1 d . . .
O121 O 0.37686(18) 0.89661(11) 0.01832(15) 0.0244(7) Uani 1 1 d . . .
C122 C 0.3413(3) 0.93154(17) -0.0150(2) 0.0223(10) Uani 1 1 d . . .
C123 C 0.3556(3) 0.98563(15) -0.0020(2) 0.0202(10) Uani 1 1 d . . .
C124 C 0.3093(3) 1.01922(16) -0.0424(2) 0.0222(10) Uani 1 1 d . . .
H7 H 0.3164 1.0545 -0.0329 0.027 Uiso 1 1 calc R . .
C125 C 0.2504(3) 1.00392(16) -0.0989(2) 0.0224(10) Uani 1 1 d . . .
C126 C 0.2031(3) 1.03820(18) -0.1431(2) 0.0281(11) Uani 1 1 d . . .
H60 H 0.2088 1.0738 -0.1356 0.034 Uiso 1 1 calc R . .
C127 C 0.1488(3) 1.01999(19) -0.1972(3) 0.0324(12) Uani 1 1 d . . .
H59 H 0.1154 1.0429 -0.2262 0.039 Uiso 1 1 calc R . .
C128 C 0.1428(3) 0.96764(19) -0.2094(3) 0.0364(13) Uani 1 1 d . . .
H58 H 0.1065 0.9555 -0.2479 0.044 Uiso 1 1 calc R . .
C129 C 0.1882(3) 0.93319(18) -0.1668(3) 0.0340(12) Uani 1 1 d . . .
H57 H 0.1832 0.8976 -0.1750 0.041 Uiso 1 1 calc R . .
C130 C 0.2412(3) 0.95221(17) -0.1119(2) 0.0249(11) Uani 1 1 d . . .
O131 O 0.28600(18) 0.91755(11) -0.06910(16) 0.0252(7) Uani 1 1 d . . .
Cl1A Cl 0.22743(7) 0.91855(4) 0.56959(6) 0.0252(3) Uani 1 1 d D . .
O1A O 0.2259(2) 0.97210(12) 0.5558(2) 0.0551(11) Uani 1 1 d D . .
O2A O 0.2323(2) 0.91032(15) 0.64292(17) 0.0523(11) Uani 1 1 d D . .
O3A O 0.15411(19) 0.89557(13) 0.53563(18) 0.0439(9) Uani 1 1 d D . .
O4A O 0.29759(18) 0.89708(12) 0.54339(18) 0.0359(8) Uani 1 1 d D . .
Cl1B Cl 0.42854(7) 0.19754(4) 0.12051(6) 0.0317(3) Uani 1 1 d . . .
O1B O 0.4401(2) 0.24902(12) 0.0987(2) 0.0452(9) Uani 1 1 d . . .
O2B O 0.3464(2) 0.19337(14) 0.1363(2) 0.0541(11) Uani 1 1 d . . .
O3B O 0.4823(3) 0.18492(16) 0.1813(2) 0.0599(12) Uani 1 1 d . . .
O4B O 0.4406(3) 0.16400(13) 0.06573(18) 0.0579(12) Uani 1 1 d . . .
Cl1C Cl 0.41120(8) 0.61867(5) 0.26157(7) 0.0396(3) Uani 1 1 d . . .
O1C O 0.3837(2) 0.65172(13) 0.3129(2) 0.0517(11) Uani 1 1 d . . .
O2C O 0.3534(2) 0.57819(13) 0.2467(2) 0.0498(10) Uani 1 1 d . . .
O3C O 0.4875(3) 0.59831(18) 0.2852(3) 0.0879(17) Uani 1 1 d . . .
O4C O 0.4151(3) 0.64689(15) 0.1990(2) 0.0661(13) Uani 1 1 d . . .
Cl1D Cl 0.9468(4) 0.8412(2) 0.1940(3) 0.040 Uiso 0.45 1 d PD A 1
O1D O 0.9661(5) 0.8736(3) 0.2542(4) 0.040 Uiso 0.45 1 d PD A 1
O2D O 0.8664(3) 0.8217(3) 0.1940(4) 0.040 Uiso 0.45 1 d PD A 1
O3D O 1.0032(4) 0.7996(2) 0.1995(4) 0.040 Uiso 0.45 1 d PD A 1
O4D O 0.9497(6) 0.8743(3) 0.1347(4) 0.040 Uiso 0.45 1 d PD A 1
Cl1E Cl 0.9521(5) 0.8354(3) 0.2103(4) 0.040 Uiso 0.15 1 d PD B 2
O1E O 1.0303(7) 0.8201(7) 0.2447(9) 0.040 Uiso 0.15 1 d PD B 2
O2E O 0.9020(10) 0.7916(5) 0.1960(9) 0.040 Uiso 0.15 1 d PD B 2
O3E O 0.9144(11) 0.8689(6) 0.2554(9) 0.040 Uiso 0.15 1 d PD B 2
O4E O 0.9667(12) 0.8595(7) 0.1458(7) 0.040 Uiso 0.15 1 d PD B 2
Cl1K Cl 0.9439(4) 0.8419(2) 0.1893(3) 0.040 Uiso 0.40 1 d PD C 3
O1K O 0.9603(5) 0.7887(2) 0.1823(4) 0.040 Uiso 0.40 1 d PD C 3
O2K O 0.9929(4) 0.8619(3) 0.2490(4) 0.040 Uiso 0.40 1 d PD C 3
O3K O 0.8590(4) 0.8474(3) 0.1985(4) 0.040 Uiso 0.40 1 d PD C 3
O4K O 0.9625(6) 0.8660(3) 0.1262(4) 0.040 Uiso 0.40 1 d PD C 3
C1F C 0.3703(4) 0.81423(19) 0.6877(3) 0.0497(15) Uani 1 1 d D . .
H70A H 0.3862 0.8322 0.6471 0.074 Uiso 1 1 calc R . .
H70B H 0.3190 0.7961 0.6741 0.074 Uiso 1 1 calc R . .
H70C H 0.4128 0.7898 0.7051 0.074 Uiso 1 1 calc R . .
N1F N 0.3596(3) 0.85084(15) 0.7423(2) 0.0372(10) Uani 1 1 d D . .
O1F O 0.3150(3) 0.8393(2) 0.7846(2) 0.0789(15) Uani 1 1 d D . .
O2F O 0.3975(2) 0.89003(13) 0.74306(19) 0.0516(11) Uani 1 1 d D . .
C1G C 0.8928(4) 0.7956(3) 0.3610(3) 0.083(2) Uani 1 1 d DU . .
H101 H 0.9303 0.8114 0.3321 0.125 Uiso 1 1 calc R . .
H102 H 0.8368 0.8053 0.3433 0.125 Uiso 1 1 calc R . .
H103 H 0.8982 0.7585 0.3594 0.125 Uiso 1 1 calc R . .
N1G N 0.9120(4) 0.8130(3) 0.4328(3) 0.096(2) Uani 1 1 d DU . .
O1G O 0.8676(5) 0.7999(4) 0.4742(4) 0.206(5) Uani 1 1 d DU . .
O2G O 0.9666(5) 0.8430(2) 0.4478(4) 0.141(3) Uani 1 1 d DU . .
C1H C 0.2444(7) 0.8022(3) 0.9496(4) 0.130(4) Uani 1 1 d DU . .
H104 H 0.3003 0.7923 0.9448 0.195 Uiso 1 1 calc R . .
H105 H 0.2445 0.8257 0.9891 0.195 Uiso 1 1 calc R . .
H106 H 0.2200 0.8192 0.9067 0.195 Uiso 1 1 calc R . .
N1H N 0.1973(5) 0.7574(2) 0.9616(3) 0.098(2) Uani 1 1 d DU . .
O1H O 0.1847(5) 0.7263(2) 0.9156(3) 0.122(2) Uani 1 1 d DU . .
O2H O 0.1817(4) 0.7500(2) 1.0202(3) 0.110(2) Uani 1 1 d DU . .
O1J O 0.5966(2) 0.65930(13) 0.1805(2) 0.0483(10) Uani 1 1 d D . .
H1J H 0.561(3) 0.6402(15) 0.203(3) 0.072 Uiso 1 1 d D . .
H2J H 0.630(3) 0.6354(13) 0.163(3) 0.072 Uiso 1 1 d D . .
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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N81 Cu1 N21 167.31(14) . . ?
N81 Cu1 O71 86.69(13) . . ?
N21 Cu1 O71 88.75(12) . . ?
N81 Cu1 N91 80.56(14) . . ?
N21 Cu1 N91 103.14(13) . . ?
O71 Cu1 N91 166.95(12) . . ?
N81 Cu1 O11 83.85(12) . . ?
N21 Cu1 O11 84.37(12) . . ?
O71 Cu1 O11 90.69(11) . . ?
N91 Cu1 O11 85.24(12) . . ?
N81 Cu1 N31 112.41(13) . . ?
N21 Cu1 N31 78.47(13) . . ?
O71 Cu1 N31 80.98(11) . . ?
N91 Cu1 N31 106.40(12) . . ?
O11 Cu1 N31 161.03(11) . . ?
N51 Cu2 N111 169.13(14) . . ?
N51 Cu2 O61 85.90(13) . . ?
N111 Cu2 O61 91.47(12) . . ?
N51 Cu2 N41 80.91(14) . . ?
N111 Cu2 N41 102.09(13) . . ?
O61 Cu2 N41 166.42(12) . . ?
N51 Cu2 O121 85.33(13) . . ?
N111 Cu2 O121 84.49(12) . . ?
O61 Cu2 O121 96.42(11) . . ?
N41 Cu2 O121 85.77(12) . . ?
N51 Cu2 N101 112.48(13) . . ?
N111 Cu2 N101 77.24(13) . . ?
O61 Cu2 N101 78.97(11) . . ?
N41 Cu2 N101 103.08(12) . . ?
O121 Cu2 N101 160.97(11) . . ?
C12 O11 Cu1 129.1(3) . . ?
O11 C12 O111 114.7(4) . . ?
O11 C12 C13 126.7(4) . . ?
O111 C12 C13 118.6(4) . . ?
C14 C13 C12 118.4(4) . . ?
C14 C13 C25 121.2(4) . . ?
C12 C13 C25 120.1(4) . . ?
C13 C14 C15 122.1(4) . . ?
C13 C14 H42 118.9 . . ?
C15 C14 H42 118.9 . . ?
C110 C15 C16 118.0(4) . . ?
C110 C15 C14 117.6(4) . . ?
C16 C15 C14 124.4(4) . . ?
C17 C16 C15 119.3(5) . . ?
C17 C16 H40 120.3 . . ?
C15 C16 H40 120.3 . . ?
C16 C17 C18 121.0(5) . . ?
C16 C17 H39 119.5 . . ?
C18 C17 H39 119.5 . . ?
C19 C18 C17 120.8(5) . . ?
C19 C18 H38 119.6 . . ?
C17 C18 H38 119.6 . . ?
C18 C19 C110 117.9(5) . . ?
C18 C19 H37 121.0 . . ?
C110 C19 H37 121.0 . . ?
O111 C110 C19 116.8(4) . . ?
O111 C110 C15 120.3(4) . . ?
C19 C110 C15 123.0(4) . . ?
C12 O111 C110 122.8(3) . . ?
C22 N21 C25 111.6(3) . . ?
C22 N21 Cu1 115.6(3) . . ?
C25 N21 Cu1 132.0(3) . . ?
N21 C22 C36 121.3(4) . . ?
N21 C22 S23 114.1(3) . . ?
C36 C22 S23 124.6(3) . . ?
C24 S23 C22 89.8(2) . . ?
C25 C24 S23 111.7(3) . . ?
C25 C24 H33A 124.2 . . ?
S23 C24 H33A 124.2 . . ?
C24 C25 N21 112.8(4) . . ?
C24 C25 C13 124.0(4) . . ?
N21 C25 C13 123.1(4) . . ?
C32 N31 C36 118.6(3) . . ?
C32 N31 Cu1 130.6(3) . . ?
C36 N31 Cu1 108.2(3) . . ?
N31 C32 C33 122.1(4) . . ?
N31 C32 C42 114.4(4) . . ?
C33 C32 C42 123.5(4) . . ?
O37 C33 C34 125.3(4) . . ?
O37 C33 C32 115.5(4) . . ?
C34 C33 C32 119.2(4) . . ?
C35 C34 C33 118.6(4) . . ?
C35 C34 H29 120.7 . . ?
C33 C34 H29 120.7 . . ?
C34 C35 C36 119.5(4) . . ?
C34 C35 H28 120.3 . . ?
C36 C35 H28 120.3 . . ?
N31 C36 C35 122.1(4) . . ?
N31 C36 C22 113.5(3) . . ?
C35 C36 C22 124.4(4) . . ?
C33 O37 C38 117.6(3) . . ?
O37 C38 H31A 109.5 . . ?
O37 C38 H31B 109.5 . . ?
H31A C38 H31B 109.5 . . ?
O37 C38 H31C 109.5 . . ?
H31A C38 H31C 109.5 . . ?
H31B C38 H31C 109.5 . . ?
C42 N41 C46 119.0(4) . . ?
C42 N41 Cu2 130.3(3) . . ?
C46 N41 Cu2 108.5(3) . . ?
N41 C42 C43 122.0(4) . . ?
N41 C42 C32 117.0(4) . . ?
C43 C42 C32 120.8(4) . . ?
O47 C43 C44 125.6(4) . . ?
O47 C43 C42 115.4(4) . . ?
C44 C43 C42 118.9(4) . . ?
C45 C44 C43 118.5(4) . . ?
C45 C44 H22A 120.8 . . ?
C43 C44 H22A 120.8 . . ?
C46 C45 C44 120.4(4) . . ?
C46 C45 H21 119.8 . . ?
C44 C45 H21 119.8 . . ?
N41 C46 C45 121.1(4) . . ?
N41 C46 C52 113.2(4) . . ?
C45 C46 C52 125.7(4) . . ?
C43 O47 C48 117.9(3) . . ?
O47 C48 H24A 109.5 . . ?
O47 C48 H24B 109.5 . . ?
H24A C48 H24B 109.5 . . ?
O47 C48 H24C 109.5 . . ?
H24A C48 H24C 109.5 . . ?
H24B C48 H24C 109.5 . . ?
C52 N51 C55 112.3(3) . . ?
C52 N51 Cu2 114.0(3) . . ?
C55 N51 Cu2 133.1(3) . . ?
N51 C52 C46 119.9(4) . . ?
N51 C52 S53 113.6(3) . . ?
C46 C52 S53 126.5(3) . . ?
C54 S53 C52 89.7(2) . . ?
C55 C54 S53 112.1(4) . . ?
C55 C54 H44 124.0 . . ?
S53 C54 H44 124.0 . . ?
C54 C55 N51 112.1(4) . . ?
C54 C55 C63 125.5(4) . . ?
N51 C55 C63 122.3(4) . . ?
C62 O61 Cu2 130.8(3) . . ?
O61 C62 O611 113.9(4) . . ?
O61 C62 C63 127.5(4) . . ?
O611 C62 C63 118.6(4) . . ?
C64 C63 C62 118.5(4) . . ?
C64 C63 C55 121.6(4) . . ?
C62 C63 C55 119.8(4) . . ?
C63 C64 C65 121.9(4) . . ?
C63 C64 H47 119.1 . . ?
C65 C64 H47 119.1 . . ?
C610 C65 C66 117.2(4) . . ?
C610 C65 C64 118.8(4) . . ?
C66 C65 C64 123.9(4) . . ?
C67 C66 C65 120.5(5) . . ?
C67 C66 H49 119.8 . . ?
C65 C66 H49 119.8 . . ?
C66 C67 C68 120.5(4) . . ?
C66 C67 H50 119.7 . . ?
C68 C67 H50 119.7 . . ?
C69 C68 C67 120.6(5) . . ?
C69 C68 H51 119.7 . . ?
C67 C68 H51 119.7 . . ?
C610 C69 C68 117.3(5) . . ?
C610 C69 H52 121.3 . . ?
C68 C69 H52 121.3 . . ?
C69 C610 C65 123.8(4) . . ?
C69 C610 O611 117.4(4) . . ?
C65 C610 O611 118.8(4) . . ?
C62 O611 C610 122.8(3) . . ?
C72 O71 Cu1 128.1(3) . . ?
O71 C72 O711 113.9(4) . . ?
O71 C72 C73 127.2(4) . . ?
O711 C72 C73 118.9(4) . . ?
C74 C73 C72 117.7(4) . . ?
C74 C73 C85 122.3(4) . . ?
C72 C73 C85 119.9(4) . . ?
C73 C74 C75 122.6(4) . . ?
C73 C74 H11 118.7 . . ?
C75 C74 H11 118.7 . . ?
C710 C75 C74 118.4(4) . . ?
C710 C75 C76 117.4(5) . . ?
C74 C75 C76 124.2(5) . . ?
C77 C76 C75 119.9(5) . . ?
C77 C76 H17 120.1 . . ?
C75 C76 H17 120.1 . . ?
C76 C77 C78 121.0(5) . . ?
C76 C77 H16A 119.5 . . ?
C78 C77 H16A 119.5 . . ?
C79 C78 C77 120.6(5) . . ?
C79 C78 H15 119.7 . . ?
C77 C78 H15 119.7 . . ?
C78 C79 C710 118.1(5) . . ?
C78 C79 H14 120.9 . . ?
C710 C79 H14 120.9 . . ?
O711 C710 C75 119.6(4) . . ?
O711 C710 C79 117.4(4) . . ?
C75 C710 C79 123.0(4) . . ?
C72 O711 C710 122.7(4) . . ?
C82 N81 C85 112.5(3) . . ?
C82 N81 Cu1 113.6(3) . . ?
C85 N81 Cu1 131.2(3) . . ?
N81 C82 C96 119.4(4) . . ?
N81 C82 S83 114.0(3) . . ?
C96 C82 S83 126.6(3) . . ?
C82 S83 C84 89.6(2) . . ?
C85 C84 S83 111.5(4) . . ?
C85 C84 H8 124.2 . . ?
S83 C84 H8 124.2 . . ?
C84 C85 N81 112.4(4) . . ?
C84 C85 C73 126.1(4) . . ?
N81 C85 C73 121.5(4) . . ?
C92 N91 C96 118.5(4) . . ?
C92 N91 Cu1 130.9(3) . . ?
C96 N91 Cu1 109.5(3) . . ?
N91 C92 C93 122.4(4) . . ?
N91 C92 C102 116.3(4) . . ?
C93 C92 C102 120.9(4) . . ?
O97 C93 C94 126.2(4) . . ?
O97 C93 C92 115.1(4) . . ?
C94 C93 C92 118.6(4) . . ?
C93 C94 C95 118.8(4) . . ?
C93 C94 H4 120.6 . . ?
C95 C94 H4 120.6 . . ?
C94 C95 C96 119.6(4) . . ?
C94 C95 H5 120.2 . . ?
C96 C95 H5 120.2 . . ?
N91 C96 C95 122.0(4) . . ?
N91 C96 C82 113.1(4) . . ?
C95 C96 C82 125.0(4) . . ?
C93 O97 C98 117.9(3) . . ?
O97 C98 H3A 109.5 . . ?
O97 C98 H3B 109.5 . . ?
H3A C98 H3B 109.5 . . ?
O97 C98 H3C 109.5 . . ?
H3A C98 H3C 109.5 . . ?
H3B C98 H3C 109.5 . . ?
C102 N101 C106 118.4(4) . . ?
C102 N101 Cu2 130.2(3) . . ?
C106 N101 Cu2 108.5(3) . . ?
N101 C102 C103 122.7(4) . . ?
N101 C102 C92 114.3(4) . . ?
C103 C102 C92 123.0(4) . . ?
O107 C103 C104 125.8(4) . . ?
O107 C103 C102 115.5(4) . . ?
C104 C103 C102 118.6(4) . . ?
C105 C104 C103 118.7(4) . . ?
C105 C104 H66 120.7 . . ?
C103 C104 H66 120.7 . . ?
C104 C105 C106 119.3(4) . . ?
C104 C105 H65 120.4 . . ?
C106 C105 H65 120.4 . . ?
N101 C106 C105 122.3(4) . . ?
N101 C106 C112 112.9(4) . . ?
C105 C106 C112 124.8(4) . . ?
C103 O107 C108 118.0(3) . . ?
O107 C108 H68A 109.5 . . ?
O107 C108 H68B 109.5 . . ?
H68A C108 H68B 109.5 . . ?
O107 C108 H68C 109.5 . . ?
H68A C108 H68C 109.5 . . ?
H68B C108 H68C 109.5 . . ?
C112 N111 C115 111.7(3) . . ?
C112 N111 Cu2 116.8(3) . . ?
C115 N111 Cu2 131.3(3) . . ?
N111 C112 C106 121.3(4) . . ?
N111 C112 S113 114.0(3) . . ?
C106 C112 S113 124.7(3) . . ?
C114 S113 C112 89.5(2) . . ?
C115 C114 S113 112.4(3) . . ?
C115 C114 H90 123.8 . . ?
S113 C114 H90 123.8 . . ?
C114 C115 N111 112.4(4) . . ?
C114 C115 C123 123.1(4) . . ?
N111 C115 C123 124.4(4) . . ?
C122 O121 Cu2 128.6(3) . . ?
O121 C122 O131 115.8(4) . . ?
O121 C122 C123 125.7(4) . . ?
O131 C122 C123 118.6(4) . . ?
C124 C123 C122 118.0(4) . . ?
C124 C123 C115 120.7(4) . . ?
C122 C123 C115 121.1(4) . . ?
C123 C124 C125 122.8(4) . . ?
C123 C124 H7 118.6 . . ?
C125 C124 H7 118.6 . . ?
C130 C125 C126 118.6(4) . . ?
C130 C125 C124 117.6(4) . . ?
C126 C125 C124 123.8(4) . . ?
C127 C126 C125 119.8(4) . . ?
C127 C126 H60 120.1 . . ?
C125 C126 H60 120.1 . . ?
C126 C127 C128 119.8(5) . . ?
C126 C127 H59 120.1 . . ?
C128 C127 H59 120.1 . . ?
C129 C128 C127 121.6(5) . . ?
C129 C128 H58 119.2 . . ?
C127 C128 H58 119.2 . . ?
C128 C129 C130 117.7(5) . . ?
C128 C129 H57 121.1 . . ?
C130 C129 H57 121.1 . . ?
O131 C130 C125 120.0(4) . . ?
O131 C130 C129 117.5(4) . . ?
C125 C130 C129 122.5(4) . . ?
C122 O131 C130 122.9(3) . . ?
O2A Cl1A O1A 109.3(2) . . ?
O2A Cl1A O3A 109.1(2) . . ?
O1A Cl1A O3A 109.5(2) . . ?
O2A Cl1A O4A 110.2(2) . . ?
O1A Cl1A O4A 108.3(2) . . ?
O3A Cl1A O4A 110.35(19) . . ?
O4B Cl1B O3B 109.9(2) . . ?
O4B Cl1B O2B 110.0(3) . . ?
O3B Cl1B O2B 108.5(3) . . ?
O4B Cl1B O1B 109.3(2) . . ?
O3B Cl1B O1B 111.7(3) . . ?
O2B Cl1B O1B 107.4(2) . . ?
O3C Cl1C O4C 109.8(3) . . ?
O3C Cl1C O2C 109.6(3) . . ?
O4C Cl1C O2C 108.5(3) . . ?
O3C Cl1C O1C 111.1(3) . . ?
O4C Cl1C O1C 108.9(2) . . ?
O2C Cl1C O1C 108.9(2) . . ?
O2D Cl1D O3D 109.0(5) . . ?
O2D Cl1D O1D 108.8(5) . . ?
O3D Cl1D O1D 108.4(5) . . ?
O2D Cl1D O4D 110.0(5) . . ?
O3D Cl1D O4D 115.4(5) . . ?
O1D Cl1D O4D 105.0(5) . . ?
O2E Cl1E O1E 109.5(6) . . ?
O2E Cl1E O3E 108.8(6) . . ?
O1E Cl1E O3E 109.1(6) . . ?
O2E Cl1E O4E 110.2(6) . . ?
O1E Cl1E O4E 106.3(6) . . ?
O3E Cl1E O4E 112.9(6) . . ?
O2K Cl1K O1K 110.0(5) . . ?
O2K Cl1K O4K 111.2(6) . . ?
O1K Cl1K O4K 106.6(5) . . ?
O2K Cl1K O3K 109.0(5) . . ?
O1K Cl1K O3K 107.9(5) . . ?
O4K Cl1K O3K 112.2(5) . . ?
N1F C1F H70A 109.5 . . ?
N1F C1F H70B 109.5 . . ?
H70A C1F H70B 109.5 . . ?
N1F C1F H70C 109.5 . . ?
H70A C1F H70C 109.5 . . ?
H70B C1F H70C 109.5 . . ?
O2F N1F O1F 124.7(4) . . ?
O2F N1F C1F 117.5(4) . . ?
O1F N1F C1F 117.8(4) . . ?
N1G C1G H101 109.5 . . ?
N1G C1G H102 109.5 . . ?
H101 C1G H102 109.5 . . ?
N1G C1G H103 109.5 . . ?
H101 C1G H103 109.5 . . ?
H102 C1G H103 109.5 . . ?
O1G N1G O2G 122.0(7) . . ?
O1G N1G C1G 117.7(6) . . ?
O2G N1G C1G 120.0(6) . . ?
N1H C1H H104 109.5 . . ?
N1H C1H H105 109.5 . . ?
H104 C1H H105 109.5 . . ?
N1H C1H H106 109.5 . . ?
H104 C1H H106 109.5 . . ?
H105 C1H H106 109.5 . . ?
O1H N1H O2H 123.0(6) . . ?
O1H N1H C1H 118.6(5) . . ?
O2H N1H C1H 117.7(5) . . ?
H1J O1J H2J 104.6(8) . . ?
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
Cu1 N81 1.955(3) . ?
Cu1 N21 1.983(3) . ?
Cu1 O71 2.091(3) . ?
Cu1 N91 2.133(3) . ?
Cu1 O11 2.203(3) . ?
Cu1 N31 2.272(3) . ?
Cu2 N51 1.947(3) . ?
Cu2 N111 1.980(3) . ?
Cu2 O61 2.083(3) . ?
Cu2 N41 2.146(3) . ?
Cu2 O121 2.239(3) . ?
Cu2 N101 2.311(3) . ?
O11 C12 1.215(5) . ?
C12 O111 1.351(5) . ?
C12 C13 1.458(6) . ?
C13 C14 1.352(6) . ?
C13 C25 1.481(6) . ?
C14 C15 1.430(6) . ?
C14 H42 0.9500 . ?
C15 C110 1.393(6) . ?
C15 C16 1.400(6) . ?
C16 C17 1.382(7) . ?
C16 H40 0.9500 . ?
C17 C18 1.391(7) . ?
C17 H39 0.9500 . ?
C18 C19 1.369(7) . ?
C18 H38 0.9500 . ?
C19 C110 1.386(6) . ?
C19 H37 0.9500 . ?
C110 O111 1.373(5) . ?
N21 C22 1.319(5) . ?
N21 C25 1.396(5) . ?
C22 C36 1.466(6) . ?
C22 S23 1.707(4) . ?
S23 C24 1.706(4) . ?
C24 C25 1.358(6) . ?
C24 H33A 0.9500 . ?
N31 C32 1.326(5) . ?
N31 C36 1.358(5) . ?
C32 C33 1.405(6) . ?
C32 C42 1.488(6) . ?
C33 O37 1.351(5) . ?
C33 C34 1.381(6) . ?
C34 C35 1.381(6) . ?
C34 H29 0.9500 . ?
C35 C36 1.383(6) . ?
C35 H28 0.9500 . ?
O37 C38 1.445(5) . ?
C38 H31A 0.9800 . ?
C38 H31B 0.9800 . ?
C38 H31C 0.9800 . ?
N41 C42 1.335(5) . ?
N41 C46 1.364(5) . ?
C42 C43 1.401(6) . ?
C43 O47 1.341(5) . ?
C43 C44 1.391(6) . ?
C44 C45 1.377(6) . ?
C44 H22A 0.9500 . ?
C45 C46 1.383(6) . ?
C45 H21 0.9500 . ?
C46 C52 1.452(6) . ?
O47 C48 1.436(5) . ?
C48 H24A 0.9800 . ?
C48 H24B 0.9800 . ?
C48 H24C 0.9800 . ?
N51 C52 1.321(6) . ?
N51 C55 1.381(6) . ?
C52 S53 1.704(4) . ?
S53 C54 1.696(5) . ?
C54 C55 1.364(6) . ?
C54 H44 0.9500 . ?
C55 C63 1.472(6) . ?
O61 C62 1.229(5) . ?
C62 O611 1.349(5) . ?
C62 C63 1.448(6) . ?
C63 C64 1.356(6) . ?
C64 C65 1.422(6) . ?
C64 H47 0.9500 . ?
C65 C610 1.386(6) . ?
C65 C66 1.399(6) . ?
C66 C67 1.363(7) . ?
C66 H49 0.9500 . ?
C67 C68 1.397(7) . ?
C67 H50 0.9500 . ?
C68 C69 1.383(7) . ?
C68 H51 0.9500 . ?
C69 C610 1.374(7) . ?
C69 H52 0.9500 . ?
C610 O611 1.398(5) . ?
O71 C72 1.229(5) . ?
C72 O711 1.351(5) . ?
C72 C73 1.448(6) . ?
C73 C74 1.360(6) . ?
C73 C85 1.467(6) . ?
C74 C75 1.407(7) . ?
C74 H11 0.9500 . ?
C75 C710 1.384(7) . ?
C75 C76 1.407(7) . ?
C76 C77 1.373(8) . ?
C76 H17 0.9500 . ?
C77 C78 1.387(8) . ?
C77 H16A 0.9500 . ?
C78 C79 1.366(7) . ?
C78 H15 0.9500 . ?
C79 C710 1.390(7) . ?
C79 H14 0.9500 . ?
C710 O711 1.379(5) . ?
N81 C82 1.317(5) . ?
N81 C85 1.375(6) . ?
C82 C96 1.466(6) . ?
C82 S83 1.699(4) . ?
S83 C84 1.706(5) . ?
C84 C85 1.368(6) . ?
C84 H8 0.9500 . ?
N91 C92 1.332(5) . ?
N91 C96 1.356(5) . ?
C92 C93 1.406(6) . ?
C92 C102 1.486(6) . ?
C93 O97 1.341(5) . ?
C93 C94 1.385(6) . ?
C94 C95 1.381(6) . ?
C94 H4 0.9500 . ?
C95 C96 1.383(6) . ?
C95 H5 0.9500 . ?
O97 C98 1.445(5) . ?
C98 H3A 0.9800 . ?
C98 H3B 0.9800 . ?
C98 H3C 0.9800 . ?
N101 C102 1.321(5) . ?
N101 C106 1.350(5) . ?
C102 C103 1.398(6) . ?
C103 O107 1.358(5) . ?
C103 C104 1.383(6) . ?
C104 C105 1.380(6) . ?
C104 H66 0.9500 . ?
C105 C106 1.380(6) . ?
C105 H65 0.9500 . ?
C106 C112 1.465(6) . ?
O107 C108 1.427(5) . ?
C108 H68A 0.9800 . ?
C108 H68B 0.9800 . ?
C108 H68C 0.9800 . ?
N111 C112 1.325(5) . ?
N111 C115 1.391(5) . ?
C112 S113 1.711(4) . ?
S113 C114 1.698(5) . ?
C114 C115 1.361(6) . ?
C114 H90 0.9500 . ?
C115 C123 1.471(6) . ?
O121 C122 1.227(5) . ?
C122 O131 1.350(5) . ?
C122 C123 1.457(6) . ?
C123 C124 1.350(6) . ?
C124 C125 1.426(6) . ?
C124 H7 0.9500 . ?
C125 C130 1.386(6) . ?
C125 C126 1.407(6) . ?
C126 C127 1.375(7) . ?
C126 H60 0.9500 . ?
C127 C128 1.397(7) . ?
C127 H59 0.9500 . ?
C128 C129 1.380(7) . ?
C128 H58 0.9500 . ?
C129 C130 1.381(7) . ?
C129 H57 0.9500 . ?
C130 O131 1.380(5) . ?
Cl1A O2A 1.426(3) . ?
Cl1A O1A 1.431(3) . ?
Cl1A O3A 1.437(3) . ?
Cl1A O4A 1.442(3) . ?
Cl1B O4B 1.411(4) . ?
Cl1B O3B 1.419(4) . ?
Cl1B O2B 1.437(4) . ?
Cl1B O1B 1.437(4) . ?
Cl1C O3C 1.395(4) . ?
Cl1C O4C 1.428(4) . ?
Cl1C O2C 1.435(4) . ?
Cl1C O1C 1.437(4) . ?
Cl1D O2D 1.427(5) . ?
Cl1D O3D 1.434(5) . ?
Cl1D O1D 1.443(5) . ?
Cl1D O4D 1.444(4) . ?
Cl1E O2E 1.426(5) . ?
Cl1E O1E 1.434(6) . ?
Cl1E O3E 1.438(6) . ?
Cl1E O4E 1.446(5) . ?
Cl1K O2K 1.424(5) . ?
Cl1K O1K 1.433(5) . ?
Cl1K O4K 1.442(4) . ?
Cl1K O3K 1.448(5) . ?
C1F N1F 1.455(5) . ?
C1F H70A 0.9800 . ?
C1F H70B 0.9800 . ?
C1F H70C 0.9800 . ?
N1F O2F 1.205(4) . ?
N1F O1F 1.210(4) . ?
C1G N1G 1.456(6) . ?
C1G H101 0.9800 . ?
C1G H102 0.9800 . ?
C1G H103 0.9800 . ?
N1G O1G 1.206(5) . ?
N1G O2G 1.206(5) . ?
C1H N1H 1.449(6) . ?
C1H H104 0.9800 . ?
C1H H105 0.9800 . ?
C1H H106 0.9800 . ?
N1H O1H 1.205(5) . ?
N1H O2H 1.210(5) . ?
O1J H1J 0.929(5) . ?
O1J H2J 0.929(5) . ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 0.000 0.000 0.000 261.3 70.9
2 0.500 0.500 0.500 261.2 70.9
