#------------------------------------------------------------------------------
#$Date: 2017-08-07 04:53:34 +0300 (Mon, 07 Aug 2017) $
#$Revision: 199607 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/23/41/2234124.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2234124
loop_
_publ_author_name
'Volz, Daniel'
'Nieger, Martin'
'Bräse, Stefan'
_publ_section_title
;
 Di-μ-iodido-bis{[(R)-(+)-2,2'-bis(diphenylphosphanyl)-1,1'-binaphthyl-κ²P,P']copper(I)}
 0.67-hydrate
;
_journal_coeditor_code           BT5845
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m466
_journal_page_last               m467
_journal_paper_doi               10.1107/S1600536812011051
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Cu2 I2 (C44 H32 P2)2], 0.67H2 O'
_chemical_formula_moiety         'C88 H64 Cu2 I2 P4, 0.67(H2 O)'
_chemical_formula_sum            'C88 H65.33 Cu2 I2 O0.67 P4'
_chemical_formula_weight         1638.16
_chemical_name_systematic
;
Di-μ-iodido-bis{[(R)-(+)-2,2'-bis(diphenylphosphanyl)-
1,1'-binaphthyl-κ²P,P']copper(I)} 0.67-hydrate
;
_space_group_IT_number           173
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  'P 6c'
_symmetry_space_group_name_H-M   'P 63'
_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                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            6
_cell_length_a                   25.573(3)
_cell_length_b                   25.573(3)
_cell_length_c                   18.593(2)
_cell_measurement_reflns_used    482
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      2.5
_cell_volume                     10530(2)
_computing_cell_refinement       'EVALCCD (Duisenberg et al., 2003)'
_computing_data_collection       'COLLECT (Nonius, 1998)'
_computing_data_reduction        'EVALCCD (Duisenberg et al., 2003)'
_computing_molecular_graphics    'SHELXL-Plus (Sheldrick, 2008)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker--Nonius KappaCCD'
_diffrn_measurement_method       'rotation in φ and ω, 1 °'
_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  0.0413
_diffrn_reflns_av_sigmaI/netI    0.0174
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            187180
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.97
_exptl_absorpt_coefficient_mu    1.626
_exptl_absorpt_correction_T_max  0.8014
_exptl_absorpt_correction_T_min  0.6957
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.550
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       blocks
_exptl_crystal_F_000             4936
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_platon_squeeze_details
;
 4 disordered water molecules per unit cell, 2 disordered
 water (s.o.f.= 0.33333) around 3-fold axis in 0,0,z and
 0,0,z+0.5
;
_refine_diff_density_max         1.624
_refine_diff_density_min         -0.567
_refine_ls_abs_structure_details 'Flack (1983), 7802 Friedel pairs'
_refine_ls_abs_structure_Flack   -0.014(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     873
_refine_ls_number_reflns         16098
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.091
_refine_ls_R_factor_all          0.0351
_refine_ls_R_factor_gt           0.0299
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0381P)²+15.8300P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0765
_refine_ls_wR_factor_ref         0.0811
_reflns_number_gt                15085
_reflns_number_total             16098
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            bt5845.cif
_cod_data_source_block           I
_cod_depositor_comments
;
 Marking attached hydrogen atoms.

 Antanas Vaitkus,
 2017-08-07
;
_cod_database_code               2234124
_cod_database_fobs_code          2234124
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, z+1/2'
'y, -x+y, z+1/2'
'x-y, x, z+1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_attached_hydrogens
I I1 0.649693(11) 0.635358(10) 0.530482(12) 0.02538(6) Uani d . 1 1 0
I I2 0.639453(10) 0.634461(10) 0.752730(11) 0.02365(5) Uani d . 1 1 0
Cu Cu1 0.587858(17) 0.564088(17) 0.63856(3) 0.02186(8) Uani d . 1 1 0
Cu Cu2 0.664298(19) 0.707200(18) 0.64190(3) 0.02543(9) Uani d . 1 1 0
P P1 0.60181(4) 0.48336(4) 0.65234(5) 0.02005(17) Uani d . 1 1 0
P P2 0.48484(4) 0.51442(4) 0.62751(5) 0.02196(18) Uani d . 1 1 0
P P3 0.61597(4) 0.76126(4) 0.65309(5) 0.02046(18) Uani d . 1 1 0
P P4 0.76011(4) 0.78585(4) 0.62223(5) 0.02411(19) Uani d . 1 1 0
C C1 0.53582(15) 0.43087(16) 0.70518(18) 0.0185(6) Uani d . 1 1 0
C C2 0.54183(17) 0.43578(17) 0.78088(19) 0.0233(7) Uani d . 1 1 0
H H2 0.5801 0.4627 0.8013 0.028 Uiso calc R 1 1 0
C C3 0.49428(18) 0.40297(17) 0.82468(19) 0.0240(7) Uani d . 1 1 0
H H3 0.4988 0.4090 0.8752 0.029 Uiso calc R 1 1 0
C C4 0.43803(18) 0.35992(18) 0.7960(2) 0.0241(8) Uani d . 1 1 0
C C5 0.38897(19) 0.32306(19) 0.8411(2) 0.0297(8) Uani d . 1 1 0
H H5 0.3935 0.3276 0.8918 0.036 Uiso calc R 1 1 0
C C6 0.3358(2) 0.2816(2) 0.8129(2) 0.0352(9) Uani d . 1 1 0
H H6 0.3032 0.2567 0.8440 0.042 Uiso calc R 1 1 0
C C7 0.32773(17) 0.27438(18) 0.7383(2) 0.0299(8) Uani d . 1 1 0
H H7 0.2902 0.2442 0.7191 0.036 Uiso calc R 1 1 0
C C8 0.37409(17) 0.31097(17) 0.6931(2) 0.0253(7) Uani d . 1 1 0
H H8 0.3679 0.3068 0.6426 0.030 Uiso calc R 1 1 0
C C9 0.43090(17) 0.35477(17) 0.72019(19) 0.0225(7) Uani d . 1 1 0
C C10 0.48000(16) 0.39400(16) 0.67476(18) 0.0188(7) Uani d . 1 1 0
C C11 0.46868(15) 0.39819(16) 0.59613(18) 0.0188(7) Uani d . 1 1 0
C C12 0.45826(15) 0.35021(16) 0.54791(18) 0.0202(7) Uani d . 1 1 0
C C13 0.45643(16) 0.29703(17) 0.5715(2) 0.0255(7) Uani d . 1 1 0
H H13 0.4620 0.2924 0.6211 0.031 Uiso calc R 1 1 0
C C14 0.44686(17) 0.25196(17) 0.5250(2) 0.0301(8) Uani d . 1 1 0
H H14 0.4453 0.2162 0.5421 0.036 Uiso calc R 1 1 0
C C15 0.43927(19) 0.2588(2) 0.4508(2) 0.0348(9) Uani d . 1 1 0
H H15 0.4330 0.2276 0.4181 0.042 Uiso calc R 1 1 0
C C16 0.44089(18) 0.30915(19) 0.4261(2) 0.0313(8) Uani d . 1 1 0
H H16 0.4360 0.3132 0.3761 0.038 Uiso calc R 1 1 0
C C17 0.44978(16) 0.35621(18) 0.4740(2) 0.0249(8) Uani d . 1 1 0
C C18 0.44980(17) 0.40842(18) 0.44962(18) 0.0262(8) Uani d . 1 1 0
H H18 0.4446 0.4128 0.3998 0.031 Uiso calc R 1 1 0
C C19 0.45718(17) 0.45264(17) 0.49620(19) 0.0254(7) Uani d . 1 1 0
H H19 0.4560 0.4869 0.4786 0.031 Uiso calc R 1 1 0
C C20 0.46665(15) 0.44849(16) 0.57057(19) 0.0206(7) Uani d . 1 1 0
C C21 0.60440(15) 0.43927(17) 0.57674(19) 0.0226(7) Uani d . 1 1 0
C C22 0.6177(2) 0.4643(2) 0.5096(2) 0.0352(9) Uani d . 1 1 0
H H22 0.6254 0.5043 0.5025 0.042 Uiso calc R 1 1 0
C C23 0.6200(2) 0.4309(3) 0.4512(2) 0.0448(12) Uani d . 1 1 0
H H23 0.6296 0.4484 0.4046 0.054 Uiso calc R 1 1 0
C C24 0.6084(2) 0.3732(2) 0.4613(2) 0.0408(11) Uani d . 1 1 0
H H24 0.6093 0.3503 0.4215 0.049 Uiso calc R 1 1 0
C C25 0.59558(17) 0.34817(19) 0.5282(3) 0.0355(9) Uani d . 1 1 0
H H25 0.5881 0.3082 0.5350 0.043 Uiso calc R 1 1 0
C C26 0.59347(16) 0.38085(18) 0.5860(2) 0.0285(8) Uani d . 1 1 0
H H26 0.5844 0.3632 0.6326 0.034 Uiso calc R 1 1 0
C C27 0.66515(17) 0.48976(18) 0.7048(2) 0.0255(7) Uani d . 1 1 0
C C28 0.71805(17) 0.5444(2) 0.7045(2) 0.0304(8) Uani d . 1 1 0
H H28 0.7199 0.5781 0.6808 0.037 Uiso calc R 1 1 0
C C29 0.76995(18) 0.5502(2) 0.7397(2) 0.0386(10) Uani d . 1 1 0
H H29 0.8069 0.5876 0.7391 0.046 Uiso calc R 1 1 0
C C30 0.7660(2) 0.5013(2) 0.7746(2) 0.0419(11) Uani d . 1 1 0
H H30 0.8007 0.5052 0.7983 0.050 Uiso calc R 1 1 0
C C31 0.7136(2) 0.4469(2) 0.7763(3) 0.0417(10) Uani d . 1 1 0
H H31 0.7118 0.4135 0.8010 0.050 Uiso calc R 1 1 0
C C32 0.66275(18) 0.4411(2) 0.7411(2) 0.0338(9) Uani d . 1 1 0
H H32 0.6261 0.4034 0.7420 0.041 Uiso calc R 1 1 0
C C33 0.43621(16) 0.48265(16) 0.7058(2) 0.0234(7) Uani d . 1 1 0
C C34 0.45836(17) 0.50764(17) 0.7731(2) 0.0262(8) Uani d . 1 1 0
H H34 0.4989 0.5396 0.7778 0.031 Uiso calc R 1 1 0
C C35 0.42181(19) 0.48635(19) 0.8332(2) 0.0310(8) Uani d . 1 1 0
H H35 0.4371 0.5038 0.8790 0.037 Uiso calc R 1 1 0
C C36 0.36272(19) 0.4395(2) 0.8265(2) 0.0338(9) Uani d . 1 1 0
H H36 0.3375 0.4247 0.8678 0.041 Uiso calc R 1 1 0
C C37 0.34066(17) 0.41437(18) 0.7596(2) 0.0316(8) Uani d . 1 1 0
H H37 0.3002 0.3823 0.7550 0.038 Uiso calc R 1 1 0
C C38 0.37709(17) 0.43557(17) 0.6996(2) 0.0267(8) Uani d . 1 1 0
H H38 0.3617 0.4179 0.6539 0.032 Uiso calc R 1 1 0
C C39 0.45006(17) 0.55435(17) 0.5848(2) 0.0258(7) Uani d . 1 1 0
C C40 0.48143(19) 0.59543(18) 0.5306(2) 0.0327(8) Uani d . 1 1 0
H H40 0.5184 0.5997 0.5136 0.039 Uiso calc R 1 1 0
C C41 0.4592(2) 0.6308(2) 0.5007(3) 0.0395(10) Uani d . 1 1 0
H H41 0.4812 0.6588 0.4635 0.047 Uiso calc R 1 1 0
C C42 0.4067(2) 0.6252(2) 0.5245(3) 0.0418(10) Uani d . 1 1 0
H H42 0.3914 0.6486 0.5035 0.050 Uiso calc R 1 1 0
C C43 0.3753(2) 0.5855(2) 0.5792(3) 0.0419(10) Uani d . 1 1 0
H H43 0.3390 0.5825 0.5967 0.050 Uiso calc R 1 1 0
C C44 0.3965(2) 0.5498(2) 0.6091(2) 0.0343(9) Uani d . 1 1 0
H H44 0.3742 0.5220 0.6463 0.041 Uiso calc R 1 1 0
C C45 0.67026(16) 0.83028(16) 0.70100(18) 0.0206(7) Uani d . 1 1 0
C C46 0.66571(18) 0.83087(18) 0.7775(2) 0.0270(8) Uani d . 1 1 0
H H46 0.6325 0.7980 0.8008 0.032 Uiso calc R 1 1 0
C C47 0.70765(19) 0.87730(19) 0.8177(2) 0.0293(8) Uani d . 1 1 0
H H47 0.7040 0.8762 0.8686 0.035 Uiso calc R 1 1 0
C C48 0.75699(17) 0.92745(17) 0.7837(2) 0.0253(7) Uani d . 1 1 0
C C49 0.80224(19) 0.9761(2) 0.8245(2) 0.0334(9) Uani d . 1 1 0
H H49 0.7999 0.9755 0.8755 0.040 Uiso calc R 1 1 0
C C50 0.84912(19) 1.02371(19) 0.7901(3) 0.0361(10) Uani d . 1 1 0
H H50 0.8789 1.0563 0.8177 0.043 Uiso calc R 1 1 0
C C51 0.85406(18) 1.02537(19) 0.7159(3) 0.0346(9) Uani d . 1 1 0
H H51 0.8866 1.0592 0.6930 0.042 Uiso calc R 1 1 0
C C52 0.81193(17) 0.97827(17) 0.6756(2) 0.0271(8) Uani d . 1 1 0
H H52 0.8158 0.9794 0.6247 0.033 Uiso calc R 1 1 0
C C53 0.76274(17) 0.92790(17) 0.7087(2) 0.0235(7) Uani d . 1 1 0
C C54 0.71932(15) 0.87694(15) 0.66794(18) 0.0182(6) Uani d . 1 1 0
C C55 0.72983(16) 0.87513(16) 0.58945(19) 0.0220(7) Uani d . 1 1 0
C C56 0.71696(16) 0.91078(16) 0.54075(19) 0.0238(7) Uani d . 1 1 0
C C57 0.69856(16) 0.95133(17) 0.5653(2) 0.0249(7) Uani d . 1 1 0
H H57 0.6956 0.9564 0.6155 0.030 Uiso calc R 1 1 0
C C58 0.68494(18) 0.98328(17) 0.5177(2) 0.0296(8) Uani d . 1 1 0
H H58 0.6729 1.0106 0.5351 0.036 Uiso calc R 1 1 0
C C59 0.68847(19) 0.97635(18) 0.4432(2) 0.0316(8) Uani d . 1 1 0
H H59 0.6790 0.9990 0.4106 0.038 Uiso calc R 1 1 0
C C60 0.70551(18) 0.93721(19) 0.4180(2) 0.0310(8) Uani d . 1 1 0
H H60 0.7074 0.9323 0.3676 0.037 Uiso calc R 1 1 0
C C61 0.72060(18) 0.90340(18) 0.4664(2) 0.0274(8) Uani d . 1 1 0
C C62 0.7374(2) 0.8621(2) 0.4412(2) 0.0330(9) Uani d . 1 1 0
H H62 0.7392 0.8566 0.3909 0.040 Uiso calc R 1 1 0
C C63 0.75106(19) 0.8299(2) 0.4882(2) 0.0318(9) Uani d . 1 1 0
H H63 0.7621 0.8021 0.4700 0.038 Uiso calc R 1 1 0
C C64 0.74921(17) 0.83683(18) 0.5631(2) 0.0256(8) Uani d . 1 1 0
C C65 0.54671(16) 0.73259(17) 0.70608(19) 0.0234(7) Uani d . 1 1 0
C C66 0.51108(17) 0.67069(18) 0.7147(2) 0.0281(8) Uani d . 1 1 0
H H66 0.5250 0.6447 0.6978 0.034 Uiso calc R 1 1 0
C C67 0.45519(17) 0.64653(18) 0.7477(2) 0.0335(8) Uani d . 1 1 0
H H67 0.4308 0.6040 0.7529 0.040 Uiso calc R 1 1 0
C C68 0.43473(18) 0.68321(19) 0.7728(2) 0.0330(9) Uani d . 1 1 0
H H68 0.3958 0.6662 0.7941 0.040 Uiso calc R 1 1 0
C C69 0.4709(2) 0.74537(19) 0.7673(2) 0.0336(9) Uani d . 1 1 0
H H69 0.4575 0.7711 0.7864 0.040 Uiso calc R 1 1 0
C C70 0.52652(19) 0.76983(18) 0.7339(2) 0.0317(9) Uani d . 1 1 0
H H70 0.5512 0.8124 0.7300 0.038 Uiso calc R 1 1 0
C C71 0.59484(17) 0.78534(16) 0.5708(2) 0.0243(7) Uani d . 1 1 0
C C72 0.57366(19) 0.82556(19) 0.5709(2) 0.0306(8) Uani d . 1 1 0
H H72 0.5699 0.8420 0.6151 0.037 Uiso calc R 1 1 0
C C73 0.5579(2) 0.8420(2) 0.5071(2) 0.0349(9) Uani d . 1 1 0
H H73 0.5443 0.8705 0.5075 0.042 Uiso calc R 1 1 0
C C74 0.5617(2) 0.81693(19) 0.4427(2) 0.0342(9) Uani d . 1 1 0
H H74 0.5500 0.8273 0.3989 0.041 Uiso calc R 1 1 0
C C75 0.5827(2) 0.77695(19) 0.4428(2) 0.0355(9) Uani d . 1 1 0
H H75 0.5859 0.7600 0.3987 0.043 Uiso calc R 1 1 0
C C76 0.59936(19) 0.76105(18) 0.5067(2) 0.0300(8) Uani d . 1 1 0
H H76 0.6139 0.7334 0.5060 0.036 Uiso calc R 1 1 0
C C77 0.81622(19) 0.7730(2) 0.5766(2) 0.0331(9) Uani d . 1 1 0
C C78 0.8623(2) 0.8159(2) 0.5340(3) 0.0451(11) Uani d . 1 1 0
H H78 0.8633 0.8526 0.5225 0.054 Uiso calc R 1 1 0
C C79 0.9070(3) 0.8050(3) 0.5080(3) 0.0619(16) Uani d . 1 1 0
H H79 0.9385 0.8345 0.4789 0.074 Uiso calc R 1 1 0
C C80 0.9062(3) 0.7533(4) 0.5236(4) 0.072(2) Uani d . 1 1 0
H H80 0.9374 0.7467 0.5061 0.086 Uiso calc R 1 1 0
C C81 0.8609(3) 0.7105(3) 0.5644(4) 0.0647(18) Uani d . 1 1 0
H H81 0.8601 0.6737 0.5743 0.078 Uiso calc R 1 1 0
C C82 0.8154(2) 0.7200(2) 0.5920(3) 0.0468(12) Uani d . 1 1 0
H H82 0.7842 0.6901 0.6210 0.056 Uiso calc R 1 1 0
C C83 0.80673(18) 0.83112(18) 0.6976(2) 0.0277(8) Uani d . 1 1 0
C C84 0.7904(2) 0.80764(18) 0.7662(2) 0.0352(9) Uani d . 1 1 0
H H84 0.7546 0.7700 0.7736 0.042 Uiso calc R 1 1 0
C C85 0.8268(3) 0.8394(2) 0.8243(3) 0.0452(12) Uani d . 1 1 0
H H85 0.8155 0.8233 0.8714 0.054 Uiso calc R 1 1 0
C C86 0.8786(2) 0.8938(2) 0.8144(3) 0.0463(12) Uani d . 1 1 0
H H86 0.9029 0.9155 0.8544 0.056 Uiso calc R 1 1 0
C C87 0.89505(18) 0.9166(2) 0.7461(3) 0.0421(10) Uani d . 1 1 0
H H87 0.9312 0.9539 0.7390 0.050 Uiso calc R 1 1 0
C C88 0.85970(18) 0.8859(2) 0.6876(2) 0.0331(9) Uani d . 1 1 0
H H88 0.8716 0.9021 0.6406 0.040 Uiso calc R 1 1 0
O O1W 0.9617(5) 1.0055(5) 0.5573(6) 0.051(3) Uiso d P 0.33 1 2
O O2W 0.9552(6) 0.9714(7) 0.4700(8) 0.073(4) Uiso d P 0.33 1 2
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'
P P 0.1023 0.0942 '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'
I I -0.4742 1.8119 '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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
Cu1 I1 Cu2 . . 73.374(17)
Cu2 I2 Cu1 . . 73.554(17)
P1 Cu1 P2 . . 99.52(3)
P1 Cu1 I1 . . 113.56(3)
P2 Cu1 I1 . . 116.10(3)
P1 Cu1 I2 . . 105.85(3)
P2 Cu1 I2 . . 119.29(3)
I1 Cu1 I2 . . 102.499(17)
P3 Cu2 P4 . . 98.53(3)
P3 Cu2 I2 . . 110.17(3)
P4 Cu2 I2 . . 121.29(3)
P3 Cu2 I1 . . 123.85(3)
P4 Cu2 I1 . . 101.56(3)
I2 Cu2 I1 . . 102.708(17)
C21 P1 C27 . . 99.34(16)
C21 P1 C1 . . 105.39(17)
C27 P1 C1 . . 103.32(17)
C21 P1 Cu1 . . 122.96(13)
C27 P1 Cu1 . . 120.82(13)
C1 P1 Cu1 . . 102.72(11)
C33 P2 C39 . . 100.42(17)
C33 P2 C20 . . 104.31(17)
C39 P2 C20 . . 106.85(16)
C33 P2 Cu1 . . 121.03(12)
C39 P2 Cu1 . . 118.22(13)
C20 P2 Cu1 . . 104.65(11)
C71 P3 C65 . . 101.28(17)
C71 P3 C45 . . 106.87(16)
C65 P3 C45 . . 103.81(16)
C71 P3 Cu2 . . 117.98(12)
C65 P3 Cu2 . . 121.08(12)
C45 P3 Cu2 . . 104.37(11)
C83 P4 C64 . . 107.02(18)
C83 P4 C77 . . 98.44(18)
C64 P4 C77 . . 105.15(19)
C83 P4 Cu2 . . 120.37(14)
C64 P4 Cu2 . . 104.13(13)
C77 P4 Cu2 . . 120.42(15)
C10 C1 C2 . . 119.9(3)
C10 C1 P1 . . 122.8(3)
C2 C1 P1 . . 116.7(3)
C3 C2 C1 . . 121.4(4)
C3 C2 H2 . . 119.3
C1 C2 H2 . . 119.3
C2 C3 C4 . . 120.5(3)
C2 C3 H3 . . 119.7
C4 C3 H3 . . 119.7
C3 C4 C5 . . 121.1(3)
C3 C4 C9 . . 118.9(4)
C5 C4 C9 . . 120.0(4)
C6 C5 C4 . . 120.5(4)
C6 C5 H5 . . 119.8
C4 C5 H5 . . 119.8
C5 C6 C7 . . 120.9(4)
C5 C6 H6 . . 119.5
C7 C6 H6 . . 119.5
C8 C7 C6 . . 119.8(4)
C8 C7 H7 . . 120.1
C6 C7 H7 . . 120.1
C7 C8 C9 . . 121.3(4)
C7 C8 H8 . . 119.4
C9 C8 H8 . . 119.4
C8 C9 C4 . . 117.5(4)
C8 C9 C10 . . 122.8(3)
C4 C9 C10 . . 119.7(4)
C1 C10 C9 . . 119.0(3)
C1 C10 C11 . . 121.4(3)
C9 C10 C11 . . 119.5(3)
C20 C11 C12 . . 119.9(3)
C20 C11 C10 . . 119.6(3)
C12 C11 C10 . . 120.5(3)
C13 C12 C17 . . 118.4(3)
C13 C12 C11 . . 122.3(3)
C17 C12 C11 . . 119.3(3)
C14 C13 C12 . . 121.7(4)
C14 C13 H13 . . 119.2
C12 C13 H13 . . 119.2
C13 C14 C15 . . 119.5(4)
C13 C14 H14 . . 120.3
C15 C14 H14 . . 120.3
C16 C15 C14 . . 120.6(4)
C16 C15 H15 . . 119.7
C14 C15 H15 . . 119.7
C15 C16 C17 . . 120.7(4)
C15 C16 H16 . . 119.7
C17 C16 H16 . . 119.7
C18 C17 C12 . . 119.3(3)
C18 C17 C16 . . 121.6(3)
C12 C17 C16 . . 119.1(4)
C19 C18 C17 . . 121.1(3)
C19 C18 H18 . . 119.5
C17 C18 H18 . . 119.4
C18 C19 C20 . . 121.1(4)
C18 C19 H19 . . 119.4
C20 C19 H19 . . 119.4
C11 C20 C19 . . 119.2(3)
C11 C20 P2 . . 122.6(3)
C19 C20 P2 . . 117.8(3)
C22 C21 C26 . . 119.2(4)
C22 C21 P1 . . 119.5(3)
C26 C21 P1 . . 121.4(3)
C21 C22 C23 . . 119.9(4)
C21 C22 H22 . . 120.1
C23 C22 H22 . . 120.1
C24 C23 C22 . . 120.0(4)
C24 C23 H23 . . 120.0
C22 C23 H23 . . 120.0
C25 C24 C23 . . 120.3(4)
C25 C24 H24 . . 119.8
C23 C24 H24 . . 119.8
C24 C25 C26 . . 120.0(4)
C24 C25 H25 . . 120.0
C26 C25 H25 . . 120.0
C25 C26 C21 . . 120.6(4)
C25 C26 H26 . . 119.7
C21 C26 H26 . . 119.7
C28 C27 C32 . . 119.4(4)
C28 C27 P1 . . 117.9(3)
C32 C27 P1 . . 122.6(3)
C27 C28 C29 . . 119.9(4)
C27 C28 H28 . . 120.0
C29 C28 H28 . . 120.0
C30 C29 C28 . . 119.1(4)
C30 C29 H29 . . 120.5
C28 C29 H29 . . 120.5
C29 C30 C31 . . 121.8(4)
C29 C30 H30 . . 119.1
C31 C30 H30 . . 119.1
C30 C31 C32 . . 119.1(5)
C30 C31 H31 . . 120.5
C32 C31 H31 . . 120.5
C27 C32 C31 . . 120.7(4)
C27 C32 H32 . . 119.6
C31 C32 H32 . . 119.6
C38 C33 C34 . . 119.3(4)
C38 C33 P2 . . 121.7(3)
C34 C33 P2 . . 118.9(3)
C35 C34 C33 . . 120.5(4)
C35 C34 H34 . . 119.8
C33 C34 H34 . . 119.8
C34 C35 C36 . . 119.9(4)
C34 C35 H35 . . 120.1
C36 C35 H35 . . 120.1
C37 C36 C35 . . 119.7(4)
C37 C36 H36 . . 120.1
C35 C36 H36 . . 120.1
C38 C37 C36 . . 120.4(4)
C38 C37 H37 . . 119.8
C36 C37 H37 . . 119.8
C37 C38 C33 . . 120.2(4)
C37 C38 H38 . . 119.9
C33 C38 H38 . . 119.9
C40 C39 C44 . . 118.1(4)
C40 C39 P2 . . 118.6(3)
C44 C39 P2 . . 123.0(3)
C39 C40 C41 . . 120.7(4)
C39 C40 H40 . . 119.6
C41 C40 H40 . . 119.6
C42 C41 C40 . . 120.1(4)
C42 C41 H41 . . 120.0
C40 C41 H41 . . 120.0
C41 C42 C43 . . 120.2(4)
C41 C42 H42 . . 119.9
C43 C42 H42 . . 119.9
C42 C43 C44 . . 120.4(4)
C42 C43 H43 . . 119.8
C44 C43 H43 . . 119.8
C43 C44 C39 . . 120.5(4)
C43 C44 H44 . . 119.8
C39 C44 H44 . . 119.8
C54 C45 C46 . . 118.8(3)
C54 C45 P3 . . 122.8(3)
C46 C45 P3 . . 117.8(3)
C47 C46 C45 . . 121.7(4)
C47 C46 H46 . . 119.2
C45 C46 H46 . . 119.2
C46 C47 C48 . . 120.1(4)
C46 C47 H47 . . 120.0
C48 C47 H47 . . 120.0
C53 C48 C47 . . 119.5(4)
C53 C48 C49 . . 119.1(4)
C47 C48 C49 . . 121.3(4)
C50 C49 C48 . . 119.9(4)
C50 C49 H49 . . 120.0
C48 C49 H49 . . 120.0
C49 C50 C51 . . 121.2(4)
C49 C50 H50 . . 119.4
C51 C50 H50 . . 119.4
C52 C51 C50 . . 119.9(4)
C52 C51 H51 . . 120.0
C50 C51 H51 . . 120.0
C51 C52 C53 . . 120.8(4)
C51 C52 H52 . . 119.6
C53 C52 H52 . . 119.6
C48 C53 C52 . . 118.9(4)
C48 C53 C54 . . 119.2(3)
C52 C53 C54 . . 121.9(3)
C45 C54 C53 . . 120.6(3)
C45 C54 C55 . . 120.9(3)
C53 C54 C55 . . 118.5(3)
C64 C55 C56 . . 120.1(3)
C64 C55 C54 . . 120.1(3)
C56 C55 C54 . . 119.8(3)
C61 C56 C57 . . 119.1(3)
C61 C56 C55 . . 118.9(3)
C57 C56 C55 . . 121.9(3)
C58 C57 C56 . . 120.6(4)
C58 C57 H57 . . 119.7
C56 C57 H57 . . 119.7
C57 C58 C59 . . 120.9(4)
C57 C58 H58 . . 119.6
C59 C58 H58 . . 119.6
C60 C59 C58 . . 119.9(4)
C60 C59 H59 . . 120.1
C58 C59 H59 . . 120.1
C59 C60 C61 . . 120.7(4)
C59 C60 H60 . . 119.6
C61 C60 H60 . . 119.6
C62 C61 C56 . . 119.7(4)
C62 C61 C60 . . 121.4(4)
C56 C61 C60 . . 118.9(4)
C63 C62 C61 . . 120.6(4)
C63 C62 H62 . . 119.7
C61 C62 H62 . . 119.7
C62 C63 C64 . . 121.6(4)
C62 C63 H63 . . 119.2
C64 C63 H63 . . 119.2
C55 C64 C63 . . 118.9(4)
C55 C64 P4 . . 121.7(3)
C63 C64 P4 . . 118.6(3)
C66 C65 C70 . . 118.8(4)
C66 C65 P3 . . 118.1(3)
C70 C65 P3 . . 122.9(3)
C67 C66 C65 . . 120.2(4)
C67 C66 H66 . . 119.9
C65 C66 H66 . . 119.9
C68 C67 C66 . . 120.7(4)
C68 C67 H67 . . 119.7
C66 C67 H67 . . 119.7
C67 C68 C69 . . 119.8(4)
C67 C68 H68 . . 120.1
C69 C68 H68 . . 120.1
C70 C69 C68 . . 119.8(4)
C70 C69 H69 . . 120.1
C68 C69 H69 . . 120.1
C69 C70 C65 . . 120.5(4)
C69 C70 H70 . . 119.7
C65 C70 H70 . . 119.7
C76 C71 C72 . . 119.4(4)
C76 C71 P3 . . 117.9(3)
C72 C71 P3 . . 122.7(3)
C71 C72 C73 . . 120.4(4)
C71 C72 H72 . . 119.8
C73 C72 H72 . . 119.8
C74 C73 C72 . . 120.1(4)
C74 C73 H73 . . 120.0
C72 C73 H73 . . 120.0
C75 C74 C73 . . 119.3(4)
C75 C74 H74 . . 120.3
C73 C74 H74 . . 120.3
C74 C75 C76 . . 120.7(4)
C74 C75 H75 . . 119.6
C76 C75 H75 . . 119.6
C71 C76 C75 . . 120.1(4)
C71 C76 H76 . . 120.0
C75 C76 H76 . . 120.0
C82 C77 C78 . . 119.1(4)
C82 C77 P4 . . 116.9(4)
C78 C77 P4 . . 123.7(3)
C77 C78 C79 . . 119.8(5)
C77 C78 H78 . . 120.1
C79 C78 H78 . . 120.1
C80 C79 C78 . . 120.9(6)
C80 C79 H79 . . 119.6
C78 C79 H79 . . 119.6
C79 C80 C81 . . 120.0(5)
C79 C80 H80 . . 120.0
C81 C80 H80 . . 120.0
C80 C81 C82 . . 120.8(6)
C80 C81 H81 . . 119.6
C82 C81 H81 . . 119.6
C77 C82 C81 . . 119.4(6)
C77 C82 H82 . . 120.3
C81 C82 H82 . . 120.3
C84 C83 C88 . . 119.4(4)
C84 C83 P4 . . 118.2(3)
C88 C83 P4 . . 122.2(3)
C83 C84 C85 . . 119.6(4)
C83 C84 H84 . . 120.2
C85 C84 H84 . . 120.2
C86 C85 C84 . . 120.9(5)
C86 C85 H85 . . 119.6
C84 C85 H85 . . 119.6
C87 C86 C85 . . 119.3(4)
C87 C86 H86 . . 120.3
C85 C86 H86 . . 120.3
C86 C87 C88 . . 120.9(4)
C86 C87 H87 . . 119.6
C88 C87 H87 . . 119.6
C87 C88 C83 . . 119.9(4)
C87 C88 H88 . . 120.1
C83 C88 H88 . . 120.1
O2W O2W O2W 2_765 3_675 60.000(7)
O2W O2W O1W 2_765 . 94.7(6)
O2W O2W O1W 3_675 . 70.3(7)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
I1 Cu1 . 2.6416(6)
I1 Cu2 . 2.6684(6)
I2 Cu2 . 2.6321(6)
I2 Cu1 . 2.6667(6)
Cu1 P1 . 2.2786(10)
Cu1 P2 . 2.2913(10)
Cu2 P3 . 2.2781(10)
Cu2 P4 . 2.2923(11)
P1 C21 . 1.824(4)
P1 C27 . 1.826(4)
P1 C1 . 1.830(4)
P2 C33 . 1.820(4)
P2 C39 . 1.836(4)
P2 C20 . 1.843(4)
P3 C71 . 1.829(4)
P3 C65 . 1.829(4)
P3 C45 . 1.840(4)
P4 C83 . 1.829(4)
P4 C64 . 1.830(4)
P4 C77 . 1.832(4)
C1 C10 . 1.379(5)
C1 C2 . 1.415(5)
C2 C3 . 1.351(5)
C2 H2 . 0.9500
C3 C4 . 1.408(6)
C3 H3 . 0.9500
C4 C5 . 1.409(5)
C4 C9 . 1.418(5)
C5 C6 . 1.345(6)
C5 H5 . 0.9500
C6 C7 . 1.401(6)
C6 H6 . 0.9500
C7 C8 . 1.370(5)
C7 H7 . 0.9500
C8 C9 . 1.411(5)
C8 H8 . 0.9500
C9 C10 . 1.427(5)
C10 C11 . 1.504(5)
C11 C20 . 1.396(5)
C11 C12 . 1.433(5)
C12 C13 . 1.407(5)
C12 C17 . 1.411(5)
C13 C14 . 1.362(5)
C13 H13 . 0.9500
C14 C15 . 1.415(6)
C14 H14 . 0.9500
C15 C16 . 1.349(6)
C15 H15 . 0.9500
C16 C17 . 1.422(5)
C16 H16 . 0.9500
C17 C18 . 1.410(6)
C18 C19 . 1.360(5)
C18 H18 . 0.9500
C19 C20 . 1.417(5)
C19 H19 . 0.9500
C21 C22 . 1.366(6)
C21 C26 . 1.387(5)
C22 C23 . 1.401(6)
C22 H22 . 0.9500
C23 C24 . 1.365(7)
C23 H23 . 0.9500
C24 C25 . 1.360(7)
C24 H24 . 0.9500
C25 C26 . 1.379(6)
C25 H25 . 0.9500
C26 H26 . 0.9500
C27 C28 . 1.375(6)
C27 C32 . 1.391(6)
C28 C29 . 1.419(6)
C28 H28 . 0.9500
C29 C30 . 1.368(7)
C29 H29 . 0.9500
C30 C31 . 1.368(7)
C30 H30 . 0.9500
C31 C32 . 1.395(5)
C31 H31 . 0.9500
C32 H32 . 0.9500
C33 C38 . 1.388(5)
C33 C34 . 1.391(5)
C34 C35 . 1.382(6)
C34 H34 . 0.9500
C35 C36 . 1.387(6)
C35 H35 . 0.9500
C36 C37 . 1.384(6)
C36 H36 . 0.9500
C37 C38 . 1.380(6)
C37 H37 . 0.9500
C38 H38 . 0.9500
C39 C40 . 1.386(6)
C39 C44 . 1.391(6)
C40 C41 . 1.402(6)
C40 H40 . 0.9500
C41 C42 . 1.353(7)
C41 H41 . 0.9500
C42 C43 . 1.376(7)
C42 H42 . 0.9500
C43 C44 . 1.387(6)
C43 H43 . 0.9500
C44 H44 . 0.9500
C45 C54 . 1.371(5)
C45 C46 . 1.428(5)
C46 C47 . 1.359(6)
C46 H46 . 0.9500
C47 C48 . 1.421(6)
C47 H47 . 0.9500
C48 C53 . 1.402(5)
C48 C49 . 1.421(5)
C49 C50 . 1.367(7)
C49 H49 . 0.9500
C50 C51 . 1.385(6)
C50 H50 . 0.9500
C51 C52 . 1.370(6)
C51 H51 . 0.9500
C52 C53 . 1.415(5)
C52 H52 . 0.9500
C53 C54 . 1.435(5)
C54 C55 . 1.489(5)
C55 C64 . 1.390(5)
C55 C56 . 1.435(5)
C56 C61 . 1.405(5)
C56 C57 . 1.412(5)
C57 C58 . 1.363(5)
C57 H57 . 0.9500
C58 C59 . 1.405(6)
C58 H58 . 0.9500
C59 C60 . 1.359(6)
C59 H59 . 0.9500
C60 C61 . 1.429(6)
C60 H60 . 0.9500
C61 C62 . 1.404(6)
C62 C63 . 1.360(6)
C62 H62 . 0.9500
C63 C64 . 1.408(5)
C63 H63 . 0.9500
C65 C66 . 1.385(5)
C65 C70 . 1.390(5)
C66 C67 . 1.385(6)
C66 H66 . 0.9500
C67 C68 . 1.365(6)
C67 H67 . 0.9500
C68 C69 . 1.387(6)
C68 H68 . 0.9500
C69 C70 . 1.382(6)
C69 H69 . 0.9500
C70 H70 . 0.9500
C71 C76 . 1.376(5)
C71 C72 . 1.381(5)
C72 C73 . 1.386(6)
C72 H72 . 0.9500
C73 C74 . 1.385(6)
C73 H73 . 0.9500
C74 C75 . 1.371(6)
C74 H74 . 0.9500
C75 C76 . 1.389(6)
C75 H75 . 0.9500
C76 H76 . 0.9500
C77 C82 . 1.375(6)
C77 C78 . 1.388(7)
C78 C79 . 1.391(7)
C78 H78 . 0.9500
C79 C80 . 1.343(10)
C79 H79 . 0.9500
C80 C81 . 1.360(10)
C80 H80 . 0.9500
C81 C82 . 1.400(7)
C81 H81 . 0.9500
C82 H82 . 0.9500
C83 C84 . 1.382(6)
C83 C88 . 1.390(6)
C84 C85 . 1.391(6)
C84 H84 . 0.9500
C85 C86 . 1.373(8)
C85 H85 . 0.9500
C86 C87 . 1.371(8)
C86 H86 . 0.9500
C87 C88 . 1.382(6)
C87 H87 . 0.9500
C88 H88 . 0.9500
O1W O2W . 1.810(18)
O2W O2W 2_765 1.74(2)
O2W O2W 3_675 1.74(2)
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
C40 H40 I1 0.95 3.02 3.894(4) 153.0
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
Cu2 I1 Cu1 P1 -134.86(3)
Cu2 I1 Cu1 P2 110.65(3)
Cu2 I1 Cu1 I2 -21.158(14)
Cu2 I2 Cu1 P1 140.69(3)
Cu2 I2 Cu1 P2 -108.43(3)
Cu2 I2 Cu1 I1 21.443(15)
Cu1 I2 Cu2 P3 112.49(3)
Cu1 I2 Cu2 P4 -133.42(3)
Cu1 I2 Cu2 I1 -21.236(15)
Cu1 I1 Cu2 P3 -103.77(4)
Cu1 I1 Cu2 P4 147.60(3)
Cu1 I1 Cu2 I2 21.468(15)
P2 Cu1 P1 C21 82.03(14)
I1 Cu1 P1 C21 -42.01(14)
I2 Cu1 P1 C21 -153.68(14)
P2 Cu1 P1 C27 -150.24(14)
I1 Cu1 P1 C27 85.72(15)
I2 Cu1 P1 C27 -25.95(15)
P2 Cu1 P1 C1 -36.05(12)
I1 Cu1 P1 C1 -160.09(11)
I2 Cu1 P1 C1 88.24(11)
P1 Cu1 P2 C33 76.45(14)
I1 Cu1 P2 C33 -161.30(13)
I2 Cu1 P2 C33 -37.86(14)
P1 Cu1 P2 C39 -159.34(15)
I1 Cu1 P2 C39 -37.09(15)
I2 Cu1 P2 C39 86.35(15)
P1 Cu1 P2 C20 -40.64(12)
I1 Cu1 P2 C20 81.60(12)
I2 Cu1 P2 C20 -154.95(12)
P4 Cu2 P3 C71 81.28(14)
I2 Cu2 P3 C71 -150.79(14)
I1 Cu2 P3 C71 -28.88(15)
P4 Cu2 P3 C65 -153.34(14)
I2 Cu2 P3 C65 -25.42(14)
I1 Cu2 P3 C65 96.50(14)
P4 Cu2 P3 C45 -37.10(12)
I2 Cu2 P3 C45 90.83(12)
I1 Cu2 P3 C45 -147.26(12)
P3 Cu2 P4 C83 79.91(15)
I2 Cu2 P4 C83 -40.04(15)
I1 Cu2 P4 C83 -152.82(14)
P3 Cu2 P4 C64 -39.91(12)
I2 Cu2 P4 C64 -159.86(12)
I1 Cu2 P4 C64 87.36(12)
P3 Cu2 P4 C77 -157.32(16)
I2 Cu2 P4 C77 82.73(16)
I1 Cu2 P4 C77 -30.04(16)
C21 P1 C1 C10 -48.5(3)
C27 P1 C1 C10 -152.3(3)
Cu1 P1 C1 C10 81.4(3)
C21 P1 C1 C2 140.7(3)
C27 P1 C1 C2 36.9(3)
Cu1 P1 C1 C2 -89.5(3)
C10 C1 C2 C3 2.9(5)
P1 C1 C2 C3 174.0(3)
C1 C2 C3 C4 4.1(5)
C2 C3 C4 C5 176.5(3)
C2 C3 C4 C9 -4.6(5)
C3 C4 C5 C6 -179.0(4)
C9 C4 C5 C6 2.1(6)
C4 C5 C6 C7 -0.6(6)
C5 C6 C7 C8 -1.5(6)
C6 C7 C8 C9 2.1(6)
C7 C8 C9 C4 -0.6(6)
C7 C8 C9 C10 -179.4(4)
C3 C4 C9 C8 179.7(3)
C5 C4 C9 C8 -1.5(6)
C3 C4 C9 C10 -1.5(5)
C5 C4 C9 C10 177.3(3)
C2 C1 C10 C9 -9.0(5)
P1 C1 C10 C9 -179.5(3)
C2 C1 C10 C11 165.7(3)
P1 C1 C10 C11 -4.8(5)
C8 C9 C10 C1 -173.0(3)
C4 C9 C10 C1 8.3(5)
C8 C9 C10 C11 12.3(5)
C4 C9 C10 C11 -166.5(3)
C1 C10 C11 C20 -70.8(4)
C9 C10 C11 C20 103.9(4)
C1 C10 C11 C12 111.0(4)
C9 C10 C11 C12 -74.3(4)
C20 C11 C12 C13 -176.4(3)
C10 C11 C12 C13 1.8(5)
C20 C11 C12 C17 3.9(5)
C10 C11 C12 C17 -177.9(3)
C17 C12 C13 C14 0.1(5)
C11 C12 C13 C14 -179.6(3)
C12 C13 C14 C15 0.8(6)
C13 C14 C15 C16 -0.6(6)
C14 C15 C16 C17 -0.5(6)
C13 C12 C17 C18 178.3(3)
C11 C12 C17 C18 -2.0(5)
C13 C12 C17 C16 -1.2(5)
C11 C12 C17 C16 178.5(3)
C15 C16 C17 C18 -178.0(4)
C15 C16 C17 C12 1.4(6)
C12 C17 C18 C19 -0.7(6)
C16 C17 C18 C19 178.7(4)
C17 C18 C19 C20 1.6(6)
C12 C11 C20 C19 -3.1(5)
C10 C11 C20 C19 178.7(3)
C12 C11 C20 P2 -175.5(3)
C10 C11 C20 P2 6.3(5)
C18 C19 C20 C11 0.3(5)
C18 C19 C20 P2 173.1(3)
C33 P2 C20 C11 -53.6(3)
C39 P2 C20 C11 -159.4(3)
Cu1 P2 C20 C11 74.5(3)
C33 P2 C20 C19 133.9(3)
C39 P2 C20 C19 28.1(3)
Cu1 P2 C20 C19 -98.1(3)
C27 P1 C21 C22 -115.1(3)
C1 P1 C21 C22 138.2(3)
Cu1 P1 C21 C22 21.4(4)
C27 P1 C21 C26 64.5(3)
C1 P1 C21 C26 -42.2(3)
Cu1 P1 C21 C26 -158.9(2)
C26 C21 C22 C23 0.1(6)
P1 C21 C22 C23 179.8(3)
C21 C22 C23 C24 0.6(7)
C22 C23 C24 C25 -1.1(7)
C23 C24 C25 C26 0.8(6)
C24 C25 C26 C21 -0.1(6)
C22 C21 C26 C25 -0.4(5)
P1 C21 C26 C25 180.0(3)
C21 P1 C27 C28 105.1(3)
C1 P1 C27 C28 -146.5(3)
Cu1 P1 C27 C28 -32.6(3)
C21 P1 C27 C32 -71.2(4)
C1 P1 C27 C32 37.1(4)
Cu1 P1 C27 C32 151.0(3)
C32 C27 C28 C29 1.5(6)
P1 C27 C28 C29 -175.0(3)
C27 C28 C29 C30 -1.2(6)
C28 C29 C30 C31 0.3(6)
C29 C30 C31 C32 0.3(7)
C28 C27 C32 C31 -1.0(6)
P1 C27 C32 C31 175.4(3)
C30 C31 C32 C27 0.1(7)
C39 P2 C33 C38 71.3(3)
C20 P2 C33 C38 -39.3(3)
Cu1 P2 C33 C38 -156.5(3)
C39 P2 C33 C34 -106.5(3)
C20 P2 C33 C34 142.9(3)
Cu1 P2 C33 C34 25.6(3)
C38 C33 C34 C35 -0.7(5)
P2 C33 C34 C35 177.2(3)
C33 C34 C35 C36 0.4(6)
C34 C35 C36 C37 -0.1(6)
C35 C36 C37 C38 0.1(6)
C36 C37 C38 C33 -0.4(6)
C34 C33 C38 C37 0.7(5)
P2 C33 C38 C37 -177.1(3)
C33 P2 C39 C40 166.7(3)
C20 P2 C39 C40 -84.7(3)
Cu1 P2 C39 C40 32.8(4)
C33 P2 C39 C44 -6.8(4)
C20 P2 C39 C44 101.8(4)
Cu1 P2 C39 C44 -140.7(3)
C44 C39 C40 C41 -0.7(6)
P2 C39 C40 C41 -174.5(3)
C39 C40 C41 C42 0.0(7)
C40 C41 C42 C43 1.2(7)
C41 C42 C43 C44 -1.7(8)
C42 C43 C44 C39 1.0(7)
C40 C39 C44 C43 0.2(6)
P2 C39 C44 C43 173.7(3)
C71 P3 C45 C54 -48.9(3)
C65 P3 C45 C54 -155.4(3)
Cu2 P3 C45 C54 76.9(3)
C71 P3 C45 C46 140.7(3)
C65 P3 C45 C46 34.1(3)
Cu2 P3 C45 C46 -93.6(3)
C54 C45 C46 C47 2.2(6)
P3 C45 C46 C47 173.0(3)
C45 C46 C47 C48 1.2(6)
C46 C47 C48 C53 -1.5(6)
C46 C47 C48 C49 -178.6(4)
C53 C48 C49 C50 2.9(6)
C47 C48 C49 C50 -179.9(4)
C48 C49 C50 C51 -0.9(6)
C49 C50 C51 C52 -1.0(7)
C50 C51 C52 C53 0.7(6)
C47 C48 C53 C52 179.7(3)
C49 C48 C53 C52 -3.1(6)
C47 C48 C53 C54 -1.4(6)
C49 C48 C53 C54 175.8(3)
C51 C52 C53 C48 1.3(6)
C51 C52 C53 C54 -177.5(4)
C46 C45 C54 C53 -5.1(5)
P3 C45 C54 C53 -175.5(3)
C46 C45 C54 C55 173.0(3)
P3 C45 C54 C55 2.7(5)
C48 C53 C54 C45 4.8(5)
C52 C53 C54 C45 -176.3(3)
C48 C53 C54 C55 -173.4(3)
C52 C53 C54 C55 5.5(5)
C45 C54 C55 C64 -72.9(5)
C53 C54 C55 C64 105.3(4)
C45 C54 C55 C56 104.0(4)
C53 C54 C55 C56 -77.8(4)
C64 C55 C56 C61 4.0(5)
C54 C55 C56 C61 -172.9(3)
C64 C55 C56 C57 -178.5(3)
C54 C55 C56 C57 4.7(5)
C61 C56 C57 C58 -0.5(6)
C55 C56 C57 C58 -178.1(4)
C56 C57 C58 C59 0.5(6)
C57 C58 C59 C60 0.2(6)
C58 C59 C60 C61 -0.7(6)
C57 C56 C61 C62 -178.4(4)
C55 C56 C61 C62 -0.8(6)
C57 C56 C61 C60 0.0(5)
C55 C56 C61 C60 177.6(3)
C59 C60 C61 C62 179.0(4)
C59 C60 C61 C56 0.6(6)
C56 C61 C62 C63 -1.0(6)
C60 C61 C62 C63 -179.4(4)
C61 C62 C63 C64 -0.3(7)
C56 C55 C64 C63 -5.3(6)
C54 C55 C64 C63 171.6(4)
C56 C55 C64 P4 -174.8(3)
C54 C55 C64 P4 2.1(5)
C62 C63 C64 C55 3.5(7)
C62 C63 C64 P4 173.3(3)
C83 P4 C64 C55 -50.2(4)
C77 P4 C64 C55 -154.2(3)
Cu2 P4 C64 C55 78.3(3)
C83 P4 C64 C63 140.2(3)
C77 P4 C64 C63 36.2(4)
Cu2 P4 C64 C63 -91.3(3)
C71 P3 C65 C66 107.0(3)
C45 P3 C65 C66 -142.3(3)
Cu2 P3 C65 C66 -25.8(3)
C71 P3 C65 C70 -68.7(4)
C45 P3 C65 C70 42.0(4)
Cu2 P3 C65 C70 158.5(3)
C70 C65 C66 C67 2.8(6)
P3 C65 C66 C67 -173.1(3)
C65 C66 C67 C68 -0.7(6)
C66 C67 C68 C69 -1.9(7)
C67 C68 C69 C70 2.4(6)
C68 C69 C70 C65 -0.3(6)
C66 C65 C70 C69 -2.3(6)
P3 C65 C70 C69 173.4(3)
C65 P3 C71 C76 -123.4(3)
C45 P3 C71 C76 128.2(3)
Cu2 P3 C71 C76 11.2(4)
C65 P3 C71 C72 55.3(4)
C45 P3 C71 C72 -53.1(4)
Cu2 P3 C71 C72 -170.1(3)
C76 C71 C72 C73 -0.9(6)
P3 C71 C72 C73 -179.5(3)
C71 C72 C73 C74 1.7(7)
C72 C73 C74 C75 -1.6(7)
C73 C74 C75 C76 0.7(7)
C72 C71 C76 C75 0.0(6)
P3 C71 C76 C75 178.7(3)
C74 C75 C76 C71 0.1(7)
C83 P4 C77 C82 95.4(4)
C64 P4 C77 C82 -154.3(3)
Cu2 P4 C77 C82 -37.4(4)
C83 P4 C77 C78 -78.1(4)
C64 P4 C77 C78 32.2(4)
Cu2 P4 C77 C78 149.1(3)
C82 C77 C78 C79 -0.7(7)
P4 C77 C78 C79 172.7(4)
C77 C78 C79 C80 0.1(9)
C78 C79 C80 C81 0.9(9)
C79 C80 C81 C82 -1.4(9)
C78 C77 C82 C81 0.2(7)
P4 C77 C82 C81 -173.6(4)
C80 C81 C82 C77 0.9(8)
C64 P4 C83 C84 135.9(3)
C77 P4 C83 C84 -115.4(3)
Cu2 P4 C83 C84 17.5(4)
C64 P4 C83 C88 -48.6(4)
C77 P4 C83 C88 60.2(4)
Cu2 P4 C83 C88 -167.0(3)
C88 C83 C84 C85 0.8(6)
P4 C83 C84 C85 176.4(3)
C83 C84 C85 C86 0.0(7)
C84 C85 C86 C87 -0.9(7)
C85 C86 C87 C88 0.9(7)
C86 C87 C88 C83 -0.1(6)
C84 C83 C88 C87 -0.8(6)
P4 C83 C88 C87 -176.3(3)
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
_platon_squeeze_void_content
1 0.000 0.000 0.011 167 20 '2 H2O'
2 0.333 0.667 0.172 13 1 ' '
3 0.667 0.333 0.165 11 1 ' '
4 0.127 0.830 0.254 20 2 ' '
5 0.170 0.297 0.254 20 2 ' '
6 0.703 0.873 0.254 20 2 ' '
7 0.000 0.000 0.511 167 20 '2 H2O'
8 0.333 0.667 0.401 10 1 ' '
9 0.333 0.667 0.666 11 1 ' '
10 0.667 0.333 0.672 13 1 ' '
11 0.297 0.127 0.754 20 2 ' '
12 0.830 0.703 0.754 20 2 ' '
13 0.873 0.170 0.754 20 2 ' '
14 0.667 0.333 0.901 10 1 ' '
