#------------------------------------------------------------------------------
#$Date: 2024-03-04 22:41:30 +0200 (Mon, 04 Mar 2024) $
#$Revision: 290262 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/15/97/7159766.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_7159766
loop_
_publ_author_name
'Dai, Zhenyun'
'Xu, Chenyong'
'Tian, Rongqiang'
'Duan, Zheng'
_publ_section_title
;
 Towards tetrasubstituted furans through rearrangement and
 cyclodimerization of acetylenic ketones
;
_journal_issue                   6
_journal_name_full               'Organic & Biomolecular Chemistry'
_journal_page_first              1172
_journal_page_last               1175
_journal_paper_doi               10.1039/D3OB02036C
_journal_volume                  22
_journal_year                    2024
_chemical_formula_sum            'C84 H62 Cl2 Cu2 O4 P2'
_chemical_formula_weight         1395.25
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2023-03-17 deposited with the CCDC.	2024-01-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 105.8660(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   20.6011(3)
_cell_length_b                   21.4880(4)
_cell_length_c                   16.3102(3)
_cell_measurement_reflns_used    9930
_cell_measurement_temperature    299(2)
_cell_measurement_theta_max      27.342
_cell_measurement_theta_min      2.6905
_cell_volume                     6945.1(2)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      299(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  Bruker
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0397
_diffrn_reflns_av_unetI/netI     0.0228
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            114719
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         2.297
_exptl_absorpt_coefficient_mu    0.787
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.334
_exptl_crystal_description       block
_exptl_crystal_F_000             2880
_refine_diff_density_max         0.547
_refine_diff_density_min         -0.731
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     847
_refine_ls_number_reflns         12224
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0482
_refine_ls_R_factor_gt           0.0392
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0961P)²+2.4438P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1331
_refine_ls_wR_factor_ref         0.1448
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10348
_reflns_number_total             12224
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3ob02036c2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7159765--7159766.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7159766
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.08691(11) 0.33261(11) 0.87633(15) 0.0388(5) Uani 1 1 d . . . . .
C2 C 0.07811(13) 0.32077(14) 0.95585(16) 0.0525(6) Uani 1 1 d . . . . .
H2 H 0.098173 0.286066 0.986566 0.063 Uiso 1 1 calc R U . . .
C3 C 0.03934(16) 0.36068(17) 0.98982(18) 0.0660(8) Uani 1 1 d . . . . .
H3 H 0.033275 0.352285 1.043173 0.079 Uiso 1 1 calc R U . . .
C4 C 0.00982(15) 0.41240(15) 0.9458(2) 0.0626(8) Uani 1 1 d . . . . .
H4 H -0.015499 0.439242 0.969497 0.075 Uiso 1 1 calc R U . . .
C5 C 0.01789(16) 0.42433(14) 0.8662(2) 0.0656(8) Uani 1 1 d . . . . .
H5 H -0.002964 0.458685 0.835290 0.079 Uiso 1 1 calc R U . . .
C6 C 0.05706(15) 0.38512(12) 0.83227(19) 0.0570(7) Uani 1 1 d . . . . .
H6 H 0.063502 0.394051 0.779253 0.068 Uiso 1 1 calc R U . . .
C7 C 0.17977(12) 0.22452(11) 0.89885(15) 0.0431(5) Uani 1 1 d . . . . .
C8 C 0.14571(15) 0.18282(14) 0.93741(19) 0.0587(7) Uani 1 1 d . . . . .
H8 H 0.099178 0.185960 0.927504 0.070 Uiso 1 1 calc R U . . .
C9 C 0.1809(2) 0.13652(17) 0.9907(2) 0.0766(10) Uani 1 1 d . . . . .
H9 H 0.158214 0.108927 1.016966 0.092 Uiso 1 1 calc R U . . .
C10 C 0.2495(2) 0.13165(17) 1.0043(2) 0.0821(11) Uani 1 1 d . . . . .
H10 H 0.273118 0.100985 1.040588 0.099 Uiso 1 1 calc R U . . .
C11 C 0.28327(18) 0.17120(18) 0.9652(3) 0.0819(11) Uani 1 1 d . . . . .
H11 H 0.329586 0.166902 0.973929 0.098 Uiso 1 1 calc R U . . .
C12 C 0.24856(14) 0.21781(14) 0.9126(2) 0.0602(7) Uani 1 1 d . . . . .
H12 H 0.271800 0.244862 0.886187 0.072 Uiso 1 1 calc R U . . .
C13 C 0.07345(11) 0.23817(10) 0.74475(14) 0.0365(5) Uani 1 1 d . . . . .
H13 H 0.043211 0.219797 0.775226 0.044 Uiso 1 1 calc R U . . .
C14 C 0.03026(12) 0.27789(11) 0.67407(15) 0.0423(5) Uani 1 1 d . . . . .
C15 C -0.03882(15) 0.27980(17) 0.6630(2) 0.0687(8) Uani 1 1 d . . . . .
H15 H -0.058118 0.257000 0.698713 0.082 Uiso 1 1 calc R U . . .
C16 C -0.07951(18) 0.3163(2) 0.5975(3) 0.0942(13) Uani 1 1 d . . . . .
H16 H -0.126022 0.316619 0.589030 0.113 Uiso 1 1 calc R U . . .
C17 C -0.0515(2) 0.35113(18) 0.5464(2) 0.0809(11) Uani 1 1 d . . . . .
H17 H -0.078687 0.376526 0.504693 0.097 Uiso 1 1 calc R U . . .
C18 C 0.01623(19) 0.34878(15) 0.55626(19) 0.0680(9) Uani 1 1 d . . . . .
H18 H 0.035155 0.371779 0.520315 0.082 Uiso 1 1 calc R U . . .
C19 C 0.05708(15) 0.31221(13) 0.61977(17) 0.0520(6) Uani 1 1 d . . . . .
H19 H 0.103271 0.310807 0.625836 0.062 Uiso 1 1 calc R U . . .
C20 C 0.10803(11) 0.18570(10) 0.71458(15) 0.0380(5) Uani 1 1 d . . . . .
C21 C 0.10446(12) 0.12308(11) 0.72168(15) 0.0413(5) Uani 1 1 d . . . . .
C22 C 0.15688(12) 0.09821(11) 0.68754(16) 0.0440(5) Uani 1 1 d . . . . .
C23 C 0.18738(12) 0.14750(11) 0.66112(16) 0.0434(5) Uani 1 1 d . . . . .
C24 C 0.05945(13) 0.08761(11) 0.76108(17) 0.0486(6) Uani 1 1 d . . . . .
C25 C 0.08529(17) 0.04339(15) 0.8226(2) 0.0710(9) Uani 1 1 d . . . . .
H25 H 0.131388 0.035278 0.838416 0.085 Uiso 1 1 calc R U . . .
C26 C 0.0435(2) 0.01086(19) 0.8610(3) 0.0957(13) Uani 1 1 d . . . . .
H26 H 0.061723 -0.018560 0.902789 0.115 Uiso 1 1 calc R U . . .
C27 C -0.0240(2) 0.0218(2) 0.8380(3) 0.0935(13) Uani 1 1 d . . . . .
H27 H -0.051903 -0.000390 0.863834 0.112 Uiso 1 1 calc R U . . .
C28 C -0.05078(18) 0.0646(2) 0.7779(3) 0.0836(11) Uani 1 1 d . . . . .
H28 H -0.096996 0.072078 0.763021 0.100 Uiso 1 1 calc R U . . .
C29 C -0.00966(14) 0.09816(15) 0.7375(2) 0.0618(7) Uani 1 1 d . . . . .
H29 H -0.028587 0.127127 0.695387 0.074 Uiso 1 1 calc R U . . .
C30 C 0.17432(14) 0.03130(12) 0.68272(19) 0.0516(6) Uani 1 1 d . . . . .
C31 C 0.24469(13) 0.01209(12) 0.72616(18) 0.0509(6) Uani 1 1 d . . . . .
C32 C 0.26891(17) -0.04443(14) 0.7067(2) 0.0681(8) Uani 1 1 d . . . . .
H32 H 0.242034 -0.069667 0.664580 0.082 Uiso 1 1 calc R U . . .
C33 C 0.3334(2) -0.06330(19) 0.7503(3) 0.0905(13) Uani 1 1 d . . . . .
H33 H 0.349624 -0.101323 0.737077 0.109 Uiso 1 1 calc R U . . .
C34 C 0.3731(2) -0.0274(2) 0.8116(3) 0.0961(14) Uani 1 1 d . . . . .
H34 H 0.415858 -0.041222 0.841025 0.115 Uiso 1 1 calc R U . . .
C35 C 0.3510(2) 0.0286(2) 0.8305(3) 0.0986(13) Uani 1 1 d . . . . .
H35 H 0.379145 0.053556 0.871786 0.118 Uiso 1 1 calc R U . . .
C36 C 0.28643(17) 0.04903(17) 0.7886(2) 0.0719(9) Uani 1 1 d . . . . .
H36 H 0.271227 0.087347 0.802421 0.086 Uiso 1 1 calc R U . . .
C37 C 0.24116(13) 0.15319(13) 0.61879(17) 0.0502(6) Uani 1 1 d . . . . .
C38 C 0.24848(19) 0.10909(16) 0.5605(2) 0.0726(9) Uani 1 1 d . . . . .
H38 H 0.218619 0.075814 0.546534 0.087 Uiso 1 1 calc R U . . .
C39 C 0.3016(3) 0.1151(2) 0.5226(3) 0.1024(15) Uani 1 1 d . . . . .
H39 H 0.307418 0.085119 0.484159 0.123 Uiso 1 1 calc R U . . .
C40 C 0.3439(2) 0.1634(3) 0.5409(3) 0.1023(15) Uani 1 1 d . . . . .
H40 H 0.378288 0.167229 0.514252 0.123 Uiso 1 1 calc R U . . .
C41 C 0.33706(19) 0.2074(2) 0.5988(3) 0.0908(12) Uani 1 1 d . . . . .
H41 H 0.367151 0.240509 0.612086 0.109 Uiso 1 1 calc R U . . .
C42 C 0.28565(15) 0.20243(16) 0.6372(2) 0.0655(8) Uani 1 1 d . . . . .
H42 H 0.280840 0.232591 0.676045 0.079 Uiso 1 1 calc R U . . .
C43 C 0.42833(11) 0.43145(10) 0.64000(15) 0.0372(5) Uani 1 1 d . . . . .
C44 C 0.45831(14) 0.38134(12) 0.68900(18) 0.0523(6) Uani 1 1 d . . . . .
H44 H 0.452858 0.376133 0.743331 0.063 Uiso 1 1 calc R U . . .
C45 C 0.49627(16) 0.33888(13) 0.6583(2) 0.0618(8) Uani 1 1 d . . . . .
H45 H 0.517256 0.306055 0.692601 0.074 Uiso 1 1 calc R U . . .
C46 C 0.50304(15) 0.34507(15) 0.5775(2) 0.0651(8) Uani 1 1 d . . . . .
H46 H 0.527816 0.316021 0.556347 0.078 Uiso 1 1 calc R U . . .
C47 C 0.47334(16) 0.39395(18) 0.5281(2) 0.0701(9) Uani 1 1 d . . . . .
H47 H 0.478179 0.398224 0.473309 0.084 Uiso 1 1 calc R U . . .
C48 C 0.43576(14) 0.43763(15) 0.55886(17) 0.0559(7) Uani 1 1 d . . . . .
H48 H 0.415738 0.470884 0.524738 0.067 Uiso 1 1 calc R U . . .
C49 C 0.33487(12) 0.53766(11) 0.59809(15) 0.0426(5) Uani 1 1 d . . . . .
C50 C 0.26554(15) 0.53822(17) 0.5706(2) 0.0766(10) Uani 1 1 d . . . . .
H50 H 0.240271 0.512012 0.595266 0.092 Uiso 1 1 calc R U . . .
C51 C 0.2339(2) 0.5784(3) 0.5056(4) 0.131(2) Uani 1 1 d . . . . .
H51 H 0.187132 0.577901 0.484957 0.157 Uiso 1 1 calc R U . . .
C52 C 0.2709(3) 0.6192(2) 0.4709(3) 0.1150(17) Uani 1 1 d . . . . .
H52 H 0.248971 0.647038 0.428739 0.138 Uiso 1 1 calc R U . . .
C53 C 0.3386(2) 0.61865(17) 0.4983(2) 0.0819(11) Uani 1 1 d . . . . .
H53 H 0.363587 0.645410 0.473973 0.098 Uiso 1 1 calc R U . . .
C54 C 0.37083(16) 0.57874(14) 0.56187(19) 0.0595(7) Uani 1 1 d . . . . .
H54 H 0.417692 0.579251 0.581051 0.071 Uiso 1 1 calc R U . . .
C55 C 0.43258(11) 0.53268(10) 0.76292(15) 0.0378(5) Uani 1 1 d . . . . .
H55 H 0.463246 0.552368 0.734146 0.045 Uiso 1 1 calc R U . . .
C56 C 0.47566(12) 0.49426(11) 0.83601(15) 0.0417(5) Uani 1 1 d . . . . .
C57 C 0.44805(14) 0.45836(12) 0.88775(16) 0.0500(6) Uani 1 1 d . . . . .
H57 H 0.401510 0.457942 0.879060 0.060 Uiso 1 1 calc R U . . .
C58 C 0.48879(18) 0.42275(14) 0.95279(18) 0.0627(8) Uani 1 1 d . . . . .
H58 H 0.469437 0.398652 0.987226 0.075 Uiso 1 1 calc R U . . .
C59 C 0.55695(18) 0.42304(17) 0.9663(2) 0.0724(10) Uani 1 1 d . . . . .
H59 H 0.584040 0.398417 1.009023 0.087 Uiso 1 1 calc R U . . .
C60 C 0.58545(16) 0.45923(19) 0.9173(2) 0.0775(10) Uani 1 1 d . . . . .
H60 H 0.632143 0.460068 0.927841 0.093 Uiso 1 1 calc R U . . .
C61 C 0.54521(14) 0.49539(15) 0.8511(2) 0.0597(7) Uani 1 1 d . . . . .
H61 H 0.565022 0.519900 0.817551 0.072 Uiso 1 1 calc R U . . .
C62 C 0.39252(12) 0.58320(11) 0.78798(15) 0.0396(5) Uani 1 1 d . . . . .
C64 C 0.31101(12) 0.61775(11) 0.84065(15) 0.0417(5) Uani 1 1 d . . . . .
C65 C 0.33440(12) 0.66764(11) 0.80633(16) 0.0424(5) Uani 1 1 d . . . . .
C66 C 0.38817(12) 0.64584(11) 0.77250(16) 0.0418(5) Uani 1 1 d . . . . .
C67 C 0.26133(13) 0.61018(14) 0.88909(17) 0.0509(6) Uani 1 1 d . . . . .
C68 C 0.22848(16) 0.55450(18) 0.8891(2) 0.0679(8) Uani 1 1 d . . . . .
H68 H 0.238277 0.520772 0.858750 0.081 Uiso 1 1 calc R U . . .
C69 C 0.1804(2) 0.5486(3) 0.9345(3) 0.0972(14) Uani 1 1 d . . . . .
H69 H 0.157737 0.511168 0.934297 0.117 Uiso 1 1 calc R U . . .
C70 C 0.1669(2) 0.5990(3) 0.9800(3) 0.1058(16) Uani 1 1 d . . . . .
H70 H 0.134855 0.595256 1.010331 0.127 Uiso 1 1 calc R U . . .
C71 C 0.1994(3) 0.6536(3) 0.9809(3) 0.1078(16) Uani 1 1 d . . . . .
H71 H 0.189618 0.687163 1.011462 0.129 Uiso 1 1 calc R U . . .
C72 C 0.2476(2) 0.65956(18) 0.9364(2) 0.0783(10) Uani 1 1 d . . . . .
H72 H 0.270814 0.696892 0.938271 0.094 Uiso 1 1 calc R U . . .
C73 C 0.31040(13) 0.73340(12) 0.80364(18) 0.0489(6) Uani 1 1 d . . . . .
C74 C 0.24047(13) 0.74756(12) 0.75256(17) 0.0494(6) Uani 1 1 d . . . . .
C75 C 0.19791(17) 0.70312(16) 0.7059(2) 0.0703(9) Uani 1 1 d . . . . .
H75 H 0.212534 0.662213 0.705392 0.084 Uiso 1 1 calc R U . . .
C76 C 0.1326(2) 0.7197(2) 0.6592(3) 0.0944(12) Uani 1 1 d . . . . .
H76 H 0.103099 0.689579 0.629138 0.113 Uiso 1 1 calc R U . . .
C77 C 0.1121(2) 0.7808(2) 0.6579(3) 0.0947(14) Uani 1 1 d . . . . .
H77 H 0.068989 0.791891 0.625836 0.114 Uiso 1 1 calc R U . . .
C78 C 0.1533(2) 0.82391(19) 0.7020(3) 0.0846(11) Uani 1 1 d . . . . .
H78 H 0.139013 0.865089 0.700027 0.101 Uiso 1 1 calc R U . . .
C79 C 0.21670(17) 0.80813(14) 0.7504(2) 0.0655(8) Uani 1 1 d . . . . .
H79 H 0.244326 0.838648 0.782514 0.079 Uiso 1 1 calc R U . . .
C80 C 0.42757(14) 0.68256(11) 0.72640(17) 0.0484(6) Uani 1 1 d . . . . .
C81 C 0.39551(18) 0.72518(14) 0.6644(2) 0.0671(8) Uani 1 1 d . . . . .
H81 H 0.349104 0.730879 0.652403 0.081 Uiso 1 1 calc R U . . .
C82 C 0.4322(2) 0.75929(17) 0.6202(3) 0.0880(12) Uani 1 1 d . . . . .
H82 H 0.410357 0.787976 0.579229 0.106 Uiso 1 1 calc R U . . .
C83 C 0.5003(2) 0.7510(2) 0.6365(3) 0.0915(12) Uani 1 1 d . . . . .
H83 H 0.524495 0.773448 0.606040 0.110 Uiso 1 1 calc R U . . .
C84 C 0.53263(19) 0.70986(18) 0.6972(3) 0.0796(10) Uani 1 1 d . . . . .
H84 H 0.578988 0.704260 0.708220 0.095 Uiso 1 1 calc R U . . .
C85 C 0.49656(15) 0.67600(14) 0.7431(2) 0.0600(7) Uani 1 1 d . . . . .
H85 H 0.519312 0.648687 0.785502 0.072 Uiso 1 1 calc R U . . .
Cl05 Cl 0.18854(3) 0.43678(3) 0.70837(6) 0.0633(2) Uani 1 1 d . . . . .
Cl06 Cl 0.32185(4) 0.33373(4) 0.79771(6) 0.0672(2) Uani 1 1 d . . . . .
Cu01 Cu 0.30198(2) 0.42680(2) 0.72770(2) 0.04856(12) Uani 1 1 d . . . . .
Cu02 Cu 0.20752(2) 0.34249(2) 0.77838(2) 0.05112(12) Uani 1 1 d . . . . .
O1 O 0.15806(8) 0.20168(7) 0.67720(11) 0.0411(4) Uani 1 1 d . . . . .
O2 O 0.13206(11) -0.00592(10) 0.64650(18) 0.0778(7) Uani 1 1 d . . . . .
O3 O 0.34568(8) 0.56543(7) 0.82913(11) 0.0417(4) Uani 1 1 d . . . . .
O4 O 0.34809(11) 0.77408(10) 0.84005(17) 0.0785(7) Uani 1 1 d . . . . .
P1 P 0.13824(3) 0.28523(3) 0.82504(4) 0.03570(14) Uani 1 1 d . . . . .
P2 P 0.37331(3) 0.48184(3) 0.68219(4) 0.03482(14) Uani 1 1 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'
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'
O O 0.0106 0.0060 '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'
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
C6 C1 C2 118.8(2) . . ?
C6 C1 P1 116.49(19) . . ?
C2 C1 P1 124.62(19) . . ?
C1 C2 C3 119.9(3) . . ?
C1 C2 H2 120.0 . . ?
C3 C2 H2 120.0 . . ?
C4 C3 C2 120.9(3) . . ?
C4 C3 H3 119.6 . . ?
C2 C3 H3 119.6 . . ?
C3 C4 C5 119.6(3) . . ?
C3 C4 H4 120.2 . . ?
C5 C4 H4 120.2 . . ?
C4 C5 C6 119.9(3) . . ?
C4 C5 H5 120.1 . . ?
C6 C5 H5 120.1 . . ?
C1 C6 C5 120.9(3) . . ?
C1 C6 H6 119.6 . . ?
C5 C6 H6 119.6 . . ?
C12 C7 C8 118.8(2) . . ?
C12 C7 P1 117.2(2) . . ?
C8 C7 P1 123.8(2) . . ?
C9 C8 C7 120.2(3) . . ?
C9 C8 H8 119.9 . . ?
C7 C8 H8 119.9 . . ?
C10 C9 C8 119.7(3) . . ?
C10 C9 H9 120.2 . . ?
C8 C9 H9 120.2 . . ?
C11 C10 C9 120.8(3) . . ?
C11 C10 H10 119.6 . . ?
C9 C10 H10 119.6 . . ?
C10 C11 C12 119.9(3) . . ?
C10 C11 H11 120.1 . . ?
C12 C11 H11 120.1 . . ?
C7 C12 C11 120.6(3) . . ?
C7 C12 H12 119.7 . . ?
C11 C12 H12 119.7 . . ?
C20 C13 C14 114.25(19) . . ?
C20 C13 P1 108.89(15) . . ?
C14 C13 P1 112.54(16) . . ?
C20 C13 H13 106.9 . . ?
C14 C13 H13 106.9 . . ?
P1 C13 H13 106.9 . . ?
C15 C14 C19 118.5(3) . . ?
C15 C14 C13 119.0(2) . . ?
C19 C14 C13 122.4(2) . . ?
C14 C15 C16 119.7(3) . . ?
C14 C15 H15 120.2 . . ?
C16 C15 H15 120.2 . . ?
C17 C16 C15 120.6(3) . . ?
C17 C16 H16 119.7 . . ?
C15 C16 H16 119.7 . . ?
C16 C17 C18 119.9(3) . . ?
C16 C17 H17 120.0 . . ?
C18 C17 H17 120.0 . . ?
C17 C18 C19 120.2(3) . . ?
C17 C18 H18 119.9 . . ?
C19 C18 H18 119.9 . . ?
C18 C19 C14 121.0(3) . . ?
C18 C19 H19 119.5 . . ?
C14 C19 H19 119.5 . . ?
C21 C20 O1 110.5(2) . . ?
C21 C20 C13 133.1(2) . . ?
O1 C20 C13 116.21(19) . . ?
C20 C21 C22 105.7(2) . . ?
C20 C21 C24 127.3(2) . . ?
C22 C21 C24 126.9(2) . . ?
C23 C22 C21 107.0(2) . . ?
C23 C22 C30 126.6(2) . . ?
C21 C22 C30 126.4(2) . . ?
C22 C23 O1 109.6(2) . . ?
C22 C23 C37 133.6(2) . . ?
O1 C23 C37 116.8(2) . . ?
C25 C24 C29 118.5(3) . . ?
C25 C24 C21 120.6(2) . . ?
C29 C24 C21 120.9(2) . . ?
C24 C25 C26 120.9(3) . . ?
C24 C25 H25 119.6 . . ?
C26 C25 H25 119.6 . . ?
C27 C26 C25 120.3(4) . . ?
C27 C26 H26 119.9 . . ?
C25 C26 H26 119.9 . . ?
C26 C27 C28 120.2(3) . . ?
C26 C27 H27 119.9 . . ?
C28 C27 H27 119.9 . . ?
C27 C28 C29 120.8(4) . . ?
C27 C28 H28 119.6 . . ?
C29 C28 H28 119.6 . . ?
C24 C29 C28 119.3(3) . . ?
C24 C29 H29 120.3 . . ?
C28 C29 H29 120.3 . . ?
O2 C30 C31 121.8(2) . . ?
O2 C30 C22 120.8(2) . . ?
C31 C30 C22 117.4(2) . . ?
C32 C31 C36 118.7(3) . . ?
C32 C31 C30 120.0(3) . . ?
C36 C31 C30 121.2(3) . . ?
C31 C32 C33 119.7(4) . . ?
C31 C32 H32 120.2 . . ?
C33 C32 H32 120.2 . . ?
C34 C33 C32 121.0(4) . . ?
C34 C33 H33 119.5 . . ?
C32 C33 H33 119.5 . . ?
C33 C34 C35 120.4(4) . . ?
C33 C34 H34 119.8 . . ?
C35 C34 H34 119.8 . . ?
C34 C35 C36 120.4(4) . . ?
C34 C35 H35 119.8 . . ?
C36 C35 H35 119.8 . . ?
C35 C36 C31 119.8(4) . . ?
C35 C36 H36 120.1 . . ?
C31 C36 H36 120.1 . . ?
C42 C37 C38 119.1(3) . . ?
C42 C37 C23 120.4(3) . . ?
C38 C37 C23 120.5(3) . . ?
C37 C38 C39 119.1(4) . . ?
C37 C38 H38 120.5 . . ?
C39 C38 H38 120.5 . . ?
C40 C39 C38 120.9(4) . . ?
C40 C39 H39 119.5 . . ?
C38 C39 H39 119.5 . . ?
C39 C40 C41 120.4(4) . . ?
C39 C40 H40 119.8 . . ?
C41 C40 H40 119.8 . . ?
C40 C41 C42 119.9(4) . . ?
C40 C41 H41 120.0 . . ?
C42 C41 H41 120.0 . . ?
C37 C42 C41 120.6(3) . . ?
C37 C42 H42 119.7 . . ?
C41 C42 H42 119.7 . . ?
C44 C43 C48 118.7(2) . . ?
C44 C43 P2 117.90(19) . . ?
C48 C43 P2 123.07(19) . . ?
C43 C44 C45 120.9(3) . . ?
C43 C44 H44 119.6 . . ?
C45 C44 H44 119.6 . . ?
C46 C45 C44 120.1(3) . . ?
C46 C45 H45 120.0 . . ?
C44 C45 H45 120.0 . . ?
C45 C46 C47 119.8(3) . . ?
C45 C46 H46 120.1 . . ?
C47 C46 H46 120.1 . . ?
C46 C47 C48 120.6(3) . . ?
C46 C47 H47 119.7 . . ?
C48 C47 H47 119.7 . . ?
C43 C48 C47 119.9(3) . . ?
C43 C48 H48 120.0 . . ?
C47 C48 H48 120.0 . . ?
C50 C49 C54 119.0(3) . . ?
C50 C49 P2 116.6(2) . . ?
C54 C49 P2 124.4(2) . . ?
C49 C50 C51 119.0(3) . . ?
C49 C50 H50 120.5 . . ?
C51 C50 H50 120.5 . . ?
C52 C51 C50 120.9(4) . . ?
C52 C51 H51 119.6 . . ?
C50 C51 H51 119.6 . . ?
C53 C52 C51 119.9(3) . . ?
C53 C52 H52 120.1 . . ?
C51 C52 H52 120.1 . . ?
C52 C53 C54 120.1(3) . . ?
C52 C53 H53 119.9 . . ?
C54 C53 H53 119.9 . . ?
C53 C54 C49 121.1(3) . . ?
C53 C54 H54 119.4 . . ?
C49 C54 H54 119.4 . . ?
C62 C55 C56 115.46(19) . . ?
C62 C55 P2 108.28(16) . . ?
C56 C55 P2 111.18(15) . . ?
C62 C55 H55 107.2 . . ?
C56 C55 H55 107.2 . . ?
P2 C55 H55 107.2 . . ?
C61 C56 C57 118.8(2) . . ?
C61 C56 C55 118.9(2) . . ?
C57 C56 C55 122.3(2) . . ?
C58 C57 C56 120.8(3) . . ?
C58 C57 H57 119.6 . . ?
C56 C57 H57 119.6 . . ?
C59 C58 C57 120.2(3) . . ?
C59 C58 H58 119.9 . . ?
C57 C58 H58 119.9 . . ?
C58 C59 C60 120.1(3) . . ?
C58 C59 H59 120.0 . . ?
C60 C59 H59 120.0 . . ?
C59 C60 C61 120.7(3) . . ?
C59 C60 H60 119.6 . . ?
C61 C60 H60 119.6 . . ?
C56 C61 C60 119.4(3) . . ?
C56 C61 H61 120.3 . . ?
C60 C61 H61 120.3 . . ?
C66 C62 O3 110.2(2) . . ?
C66 C62 C55 132.9(2) . . ?
O3 C62 C55 116.66(19) . . ?
C65 C64 O3 109.5(2) . . ?
C65 C64 C67 133.6(2) . . ?
O3 C64 C67 116.8(2) . . ?
C64 C65 C66 107.3(2) . . ?
C64 C65 C73 127.4(2) . . ?
C66 C65 C73 125.3(2) . . ?
C62 C66 C65 105.5(2) . . ?
C62 C66 C80 127.0(2) . . ?
C65 C66 C80 127.4(2) . . ?
C68 C67 C72 119.4(3) . . ?
C68 C67 C64 120.9(3) . . ?
C72 C67 C64 119.7(3) . . ?
C67 C68 C69 120.0(4) . . ?
C67 C68 H68 120.0 . . ?
C69 C68 H68 120.0 . . ?
C70 C69 C68 119.4(4) . . ?
C70 C69 H69 120.3 . . ?
C68 C69 H69 120.3 . . ?
C71 C70 C69 120.9(4) . . ?
C71 C70 H70 119.5 . . ?
C69 C70 H70 119.5 . . ?
C70 C71 C72 120.0(4) . . ?
C70 C71 H71 120.0 . . ?
C72 C71 H71 120.0 . . ?
C71 C72 C67 120.3(4) . . ?
C71 C72 H72 119.8 . . ?
C67 C72 H72 119.8 . . ?
O4 C73 C74 121.4(2) . . ?
O4 C73 C65 120.4(2) . . ?
C74 C73 C65 118.2(2) . . ?
C75 C74 C79 118.0(3) . . ?
C75 C74 C73 122.8(2) . . ?
C79 C74 C73 119.2(3) . . ?
C74 C75 C76 119.8(3) . . ?
C74 C75 H75 120.1 . . ?
C76 C75 H75 120.1 . . ?
C77 C76 C75 119.7(4) . . ?
C77 C76 H76 120.1 . . ?
C75 C76 H76 120.1 . . ?
C78 C77 C76 120.6(3) . . ?
C78 C77 H77 119.7 . . ?
C76 C77 H77 119.7 . . ?
C77 C78 C79 120.4(4) . . ?
C77 C78 H78 119.8 . . ?
C79 C78 H78 119.8 . . ?
C78 C79 C74 121.4(3) . . ?
C78 C79 H79 119.3 . . ?
C74 C79 H79 119.3 . . ?
C85 C80 C81 118.0(3) . . ?
C85 C80 C66 121.7(3) . . ?
C81 C80 C66 120.3(3) . . ?
C80 C81 C82 120.5(3) . . ?
C80 C81 H81 119.8 . . ?
C82 C81 H81 119.8 . . ?
C83 C82 C81 120.4(4) . . ?
C83 C82 H82 119.8 . . ?
C81 C82 H82 119.8 . . ?
C84 C83 C82 120.0(3) . . ?
C84 C83 H83 120.0 . . ?
C82 C83 H83 120.0 . . ?
C83 C84 C85 120.2(4) . . ?
C83 C84 H84 119.9 . . ?
C85 C84 H84 119.9 . . ?
C80 C85 C84 120.8(3) . . ?
C80 C85 H85 119.6 . . ?
C84 C85 H85 119.6 . . ?
Cu01 Cl05 Cu02 79.65(2) . . ?
Cu01 Cl06 Cu02 79.79(3) . . ?
P2 Cu01 Cl05 131.73(3) . . ?
P2 Cu01 Cl06 127.08(3) . . ?
Cl05 Cu01 Cl06 100.86(3) . . ?
P2 Cu01 Cu02 174.41(2) . . ?
Cl05 Cu01 Cu02 50.55(2) . . ?
Cl06 Cu01 Cu02 50.307(19) . . ?
P1 Cu02 Cl06 130.72(3) . . ?
P1 Cu02 Cl05 129.21(3) . . ?
Cl06 Cu02 Cl05 99.71(3) . . ?
P1 Cu02 Cu01 175.17(2) . . ?
Cl06 Cu02 Cu01 49.91(2) . . ?
Cl05 Cu02 Cu01 49.801(18) . . ?
C23 O1 C20 107.19(18) . . ?
C62 O3 C64 107.52(18) . . ?
C7 P1 C1 108.81(11) . . ?
C7 P1 C13 100.96(11) . . ?
C1 P1 C13 103.19(10) . . ?
C7 P1 Cu02 113.70(8) . . ?
C1 P1 Cu02 111.25(8) . . ?
C13 P1 Cu02 117.89(7) . . ?
C49 P2 C43 106.92(11) . . ?
C49 P2 C55 102.05(11) . . ?
C43 P2 C55 104.85(10) . . ?
C49 P2 Cu01 114.75(8) . . ?
C43 P2 Cu01 110.66(7) . . ?
C55 P2 Cu01 116.61(7) . . ?
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
C1 C6 1.388(4) . ?
C1 C2 1.381(4) . ?
C1 P1 1.827(2) . ?
C2 C3 1.386(4) . ?
C2 H2 0.9300 . ?
C3 C4 1.372(5) . ?
C3 H3 0.9300 . ?
C4 C5 1.377(5) . ?
C4 H4 0.9300 . ?
C5 C6 1.382(4) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 C12 1.381(4) . ?
C7 C8 1.390(4) . ?
C7 P1 1.822(2) . ?
C8 C9 1.388(4) . ?
C8 H8 0.9300 . ?
C9 C10 1.372(5) . ?
C9 H9 0.9300 . ?
C10 C11 1.362(5) . ?
C10 H10 0.9300 . ?
C11 C12 1.384(4) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 C20 1.487(3) . ?
C13 C14 1.513(3) . ?
C13 P1 1.888(2) . ?
C13 H13 0.9800 . ?
C14 C15 1.385(4) . ?
C14 C19 1.379(4) . ?
C15 C16 1.402(5) . ?
C15 H15 0.9300 . ?
C16 C17 1.361(6) . ?
C16 H16 0.9300 . ?
C17 C18 1.362(5) . ?
C17 H17 0.9300 . ?
C18 C19 1.386(4) . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
C20 C21 1.354(3) . ?
C20 O1 1.377(3) . ?
C21 C22 1.446(3) . ?
C21 C24 1.476(3) . ?
C22 C23 1.360(4) . ?
C22 C30 1.489(3) . ?
C23 O1 1.369(3) . ?
C23 C37 1.462(4) . ?
C24 C25 1.378(4) . ?
C24 C29 1.388(4) . ?
C25 C26 1.386(5) . ?
C25 H25 0.9300 . ?
C26 C27 1.358(6) . ?
C26 H26 0.9300 . ?
C27 C28 1.348(6) . ?
C27 H27 0.9300 . ?
C28 C29 1.406(5) . ?
C28 H28 0.9300 . ?
C29 H29 0.9300 . ?
C30 O2 1.210(3) . ?
C30 C31 1.487(4) . ?
C31 C32 1.383(4) . ?
C31 C36 1.389(4) . ?
C32 C33 1.386(5) . ?
C32 H32 0.9300 . ?
C33 C34 1.347(7) . ?
C33 H33 0.9300 . ?
C34 C35 1.351(7) . ?
C34 H34 0.9300 . ?
C35 C36 1.390(5) . ?
C35 H35 0.9300 . ?
C36 H36 0.9300 . ?
C37 C42 1.378(4) . ?
C37 C38 1.380(4) . ?
C38 C39 1.402(5) . ?
C38 H38 0.9300 . ?
C39 C40 1.336(7) . ?
C39 H39 0.9300 . ?
C40 C41 1.369(7) . ?
C40 H40 0.9300 . ?
C41 C42 1.374(4) . ?
C41 H41 0.9300 . ?
C42 H42 0.9300 . ?
C43 C44 1.382(4) . ?
C43 C48 1.380(4) . ?
C43 P2 1.832(2) . ?
C44 C45 1.381(4) . ?
C44 H44 0.9300 . ?
C45 C46 1.370(5) . ?
C45 H45 0.9300 . ?
C46 C47 1.363(5) . ?
C46 H46 0.9300 . ?
C47 C48 1.395(4) . ?
C47 H47 0.9300 . ?
C48 H48 0.9300 . ?
C49 C50 1.375(4) . ?
C49 C54 1.384(4) . ?
C49 P2 1.831(2) . ?
C50 C51 1.385(5) . ?
C50 H50 0.9300 . ?
C51 C52 1.379(7) . ?
C51 H51 0.9300 . ?
C52 C53 1.343(6) . ?
C52 H52 0.9300 . ?
C53 C54 1.370(5) . ?
C53 H53 0.9300 . ?
C54 H54 0.9300 . ?
C55 C62 1.487(3) . ?
C55 C56 1.521(3) . ?
C55 P2 1.881(2) . ?
C55 H55 0.9800 . ?
C56 C61 1.386(4) . ?
C56 C57 1.376(4) . ?
C57 C58 1.389(4) . ?
C57 H57 0.9300 . ?
C58 C59 1.361(5) . ?
C58 H58 0.9300 . ?
C59 C60 1.357(5) . ?
C59 H59 0.9300 . ?
C60 C61 1.403(5) . ?
C60 H60 0.9300 . ?
C61 H61 0.9300 . ?
C62 C66 1.368(3) . ?
C62 O3 1.372(3) . ?
C64 C65 1.357(4) . ?
C64 O3 1.372(3) . ?
C64 C67 1.463(4) . ?
C65 C66 1.444(3) . ?
C65 C73 1.494(3) . ?
C66 C80 1.477(4) . ?
C67 C68 1.374(4) . ?
C67 C72 1.386(4) . ?
C68 C69 1.396(5) . ?
C68 H68 0.9300 . ?
C69 C70 1.384(7) . ?
C69 H69 0.9300 . ?
C70 C71 1.348(7) . ?
C70 H70 0.9300 . ?
C71 C72 1.387(5) . ?
C71 H71 0.9300 . ?
C72 H72 0.9300 . ?
C73 O4 1.211(3) . ?
C73 C74 1.485(4) . ?
C74 C75 1.377(4) . ?
C74 C79 1.388(4) . ?
C75 C76 1.399(5) . ?
C75 H75 0.9300 . ?
C76 C77 1.377(6) . ?
C76 H76 0.9300 . ?
C77 C78 1.328(6) . ?
C77 H77 0.9300 . ?
C78 C79 1.372(5) . ?
C78 H78 0.9300 . ?
C79 H79 0.9300 . ?
C80 C85 1.379(4) . ?
C80 C81 1.390(4) . ?
C81 C82 1.388(5) . ?
C81 H81 0.9300 . ?
C82 C83 1.365(6) . ?
C82 H82 0.9300 . ?
C83 C84 1.358(6) . ?
C83 H83 0.9300 . ?
C84 C85 1.395(4) . ?
C84 H84 0.9300 . ?
C85 H85 0.9300 . ?
Cl05 Cu01 2.2811(7) . ?
Cl05 Cu02 2.3061(8) . ?
Cl06 Cu01 2.2836(8) . ?
Cl06 Cu02 2.2971(8) . ?
Cu01 P2 2.1693(6) . ?
Cu01 Cu02 2.9379(4) . ?
Cu02 P1 2.1735(6) . ?
