#------------------------------------------------------------------------------
#$Date: 2018-01-06 01:38:58 +0200 (Sat, 06 Jan 2018) $
#$Revision: 204760 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/12/69/4126978.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_4126978
loop_
_publ_author_name
'Giri, Ramesh'
'Brusoe, Andrew'
'Troshin, Konstantin'
'Wang, Justin Y.'
'Font, Marc'
'Hartwig, John F.'
_publ_contact_author
; 
Danielle L. Gray 
University of Illinois 
School of Chemical Sciences, Box 59-1 
505 South Mathews Avenue 
Urbana, Illinois  61801 
USA 
;
_publ_section_title
;
 Mechanism of the Ullmann Biaryl Ether Synthesis Catalyzed by Complexes of
 Anionic Ligands. Evidence for the Reaction of Iodoarenes With Ligated
 Anionic CuI Intermediates.
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/jacs.7b11853
_journal_year                    2017
_chemical_compound_source        synthetic
_chemical_formula_iupac          'C88 H152 Cu4 K4 O16, C5 H12'
_chemical_formula_moiety         'C88 H152 Cu4 K4 O16, C5 H12'
_chemical_formula_sum            'C93 H164 Cu4 K4 O16'
_chemical_formula_weight         1948.80
_chemical_name_common
'potassium bis(2,2,6,6-tetramethyl-5-oxohept-3-en-3-olate)copper(I)'
_chemical_name_systematic
; 
? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
; 
? 
;
_cell_angle_alpha                90.00
_cell_angle_beta                 122.2950(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   28.2361(8)
_cell_length_b                   17.0454(5)
_cell_length_c                   25.8860(11)
_cell_measurement_reflns_used    9574
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      61.20
_cell_measurement_theta_min      3.19
_cell_volume                     10531.5(6)
_computing_cell_refinement       'SAINT V7.68A (Bruker, 2005)'
_computing_data_collection       'APEX2 V2010.11-3 (Bruker, 2010)'
_computing_data_reduction
; 
SAINT V7.68A, XPREP V2005/2, SADABS V2007/4, TWINABS V2007/5 
(Bruker, 2005 & 2007) 
;
_computing_molecular_graphics
; 
SHELXTL V6.12 (Bruker, 2005), CrystalMaker v2.1.3 (CrystalMaker, 1994) 
;
_computing_publication_material  'XCIF V6.12 (Bruker, 2005)'
_computing_structure_refinement  'SHELXTL V6.12 (Bruker, 2005)'
_computing_structure_solution    'SHELXTL V6.12 (Bruker, 2005)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.930
_diffrn_measured_fraction_theta_max 0.930
_diffrn_measurement_device       'Bruker Kappa/ApexII CCD'
_diffrn_measurement_method       'profile data from φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_wavelength_id  bc22nasxq
_diffrn_reflns_av_R_equivalents  0.0480
_diffrn_reflns_av_sigmaI/netI    0.0371
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            38620
_diffrn_reflns_theta_full        62.84
_diffrn_reflns_theta_max         62.84
_diffrn_reflns_theta_min         3.19
_exptl_absorpt_coefficient_mu    2.765
_exptl_absorpt_correction_T_max  0.7727
_exptl_absorpt_correction_T_min  0.5556
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'SHELXTL/XPREP V2005/2 (Bruker, 2005)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.229
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             4168
_exptl_crystal_id                K[Cu(LX3)2]
_exptl_crystal_preparation
; 
The data crystal was mounted using oil (Parantone-N, Exxon) to a 
0.3 mm cryo-loop (Hampton Research) with the (0 1 -2) scattering 
planes roughly normal to the spindle axis. 
;
_exptl_crystal_size_max          0.326
_exptl_crystal_size_mid          0.149
_exptl_crystal_size_min          0.125
_platon_squeeze_details
; 
The electron count from the "squeeze" model converged in good agreement 
with the number of solvate molecules predicted by the complete refinement. 
;
_refine_diff_density_max         0.492
_refine_diff_density_min         -0.499
_refine_diff_density_rms         0.053
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     655
_refine_ls_number_reflns         7877
_refine_ls_number_restraints     518
_refine_ls_restrained_S_all      1.202
_refine_ls_R_factor_all          0.0566
_refine_ls_R_factor_gt           0.0449
_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)+(0.0697P)²+11.7606P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1189
_refine_ls_wR_factor_ref         0.1251
_reflns_number_gt                6417
_reflns_number_total             7877
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja7b11853_si_003.cif
_cod_data_source_block           K[Cu(LX3)2]
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 
;
_cod_original_sg_symbol_H-M      'C2/c  '
_cod_database_code               4126978
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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 0.12597(2) 0.88562(3) 0.85763(2) 0.05066(18) Uani 1 1 d . . .
Cu2 Cu -0.03204(2) 1.32058(3) 0.85190(3) 0.05466(19) Uani 1 1 d . . .
K1 K 0.08212(3) 1.04490(4) 0.76686(3) 0.0416(2) Uani 1 1 d . . .
K2 K 0.03581(3) 1.16316(4) 0.84803(4) 0.0442(2) Uani 1 1 d . . .
O1 O 0.16163(11) 0.93220(14) 0.81306(12) 0.0525(6) Uani 1 1 d . . .
O2 O 0.12379(11) 0.78260(14) 0.82754(12) 0.0512(6) Uani 1 1 d . . .
O3 O 0.02662(9) 1.00443(13) 0.82563(10) 0.0396(5) Uani 1 1 d . . .
O4 O 0.13252(10) 1.08150(16) 0.88818(12) 0.0531(6) Uani 1 1 d D C .
O5 O -0.06388(10) 1.20510(13) 0.73570(10) 0.0421(5) Uani 1 1 d . . .
O6 O -0.06464(10) 1.12497(14) 0.83156(11) 0.0458(6) Uani 1 1 d . . .
O7 O 0.03828(12) 1.27023(15) 0.92565(12) 0.0567(7) Uani 1 1 d . . .
O8 O -0.00202(12) 1.42421(15) 0.87557(12) 0.0574(7) Uani 1 1 d . . .
C1 C 0.18330(15) 0.8897(2) 0.79078(18) 0.0508(9) Uani 1 1 d . A .
C2 C 0.17584(16) 0.8084(2) 0.78200(18) 0.0492(9) Uani 1 1 d . . .
H2A H 0.1926 0.7838 0.7627 0.059 Uiso 1 1 calc R . .
C3 C 0.14633(14) 0.7600(2) 0.79875(16) 0.0458(9) Uani 1 1 d . . .
C4 C 0.22117(17) 0.9328(2) 0.7743(2) 0.0698(13) Uani 1 1 d D . .
C5 C 0.2237(9) 1.0207(5) 0.7909(10) 0.081(4) Uani 0.54(3) 1 d PDU A 1
H5A H 0.2453 1.0496 0.7774 0.122 Uiso 0.54(3) 1 calc PR A 1
H5B H 0.2419 1.0262 0.8352 0.122 Uiso 0.54(3) 1 calc PR A 1
H5C H 0.1856 1.0420 0.7705 0.122 Uiso 0.54(3) 1 calc PR A 1
C6 C 0.2007(10) 0.9246(15) 0.7070(5) 0.118(6) Uani 0.54(3) 1 d PDU A 1
H6A H 0.2010 0.8691 0.6973 0.177 Uiso 0.54(3) 1 calc PR A 1
H6B H 0.2253 0.9543 0.6983 0.177 Uiso 0.54(3) 1 calc PR A 1
H6C H 0.1624 0.9451 0.6821 0.177 Uiso 0.54(3) 1 calc PR A 1
C7 C 0.2820(4) 0.9052(11) 0.8140(9) 0.085(4) Uani 0.54(3) 1 d PDU A 1
H7A H 0.2848 0.8508 0.8037 0.128 Uiso 0.54(3) 1 calc PR A 1
H7B H 0.2942 0.9085 0.8572 0.128 Uiso 0.54(3) 1 calc PR A 1
H7C H 0.3059 0.9387 0.8064 0.128 Uiso 0.54(3) 1 calc PR A 1
C5B C 0.2055(9) 1.0193(6) 0.7614(13) 0.084(5) Uani 0.46(3) 1 d PDU A 2
H5D H 0.1678 1.0242 0.7247 0.125 Uiso 0.46(3) 1 calc PR A 2
H5E H 0.2324 1.0464 0.7548 0.125 Uiso 0.46(3) 1 calc PR A 2
H5F H 0.2061 1.0428 0.7963 0.125 Uiso 0.46(3) 1 calc PR A 2
C6B C 0.2167(10) 0.8931(14) 0.7191(8) 0.107(6) Uani 0.46(3) 1 d PDU A 2
H6D H 0.2354 0.8420 0.7312 0.161 Uiso 0.46(3) 1 calc PR A 2
H6E H 0.2348 0.9261 0.7034 0.161 Uiso 0.46(3) 1 calc PR A 2
H6F H 0.1772 0.8858 0.6871 0.161 Uiso 0.46(3) 1 calc PR A 2
C7B C 0.2804(5) 0.9241(14) 0.8311(8) 0.086(5) Uani 0.46(3) 1 d PDU A 2
H7D H 0.2901 0.8684 0.8391 0.129 Uiso 0.46(3) 1 calc PR A 2
H7E H 0.2818 0.9477 0.8664 0.129 Uiso 0.46(3) 1 calc PR A 2
H7F H 0.3073 0.9508 0.8242 0.129 Uiso 0.46(3) 1 calc PR A 2
C8 C 0.14025(18) 0.6712(2) 0.78465(19) 0.0562(10) Uani 1 1 d . . .
C9 C 0.1581(3) 0.6463(3) 0.7413(3) 0.0887(16) Uani 1 1 d . . .
H9A H 0.1533 0.5894 0.7348 0.133 Uiso 1 1 calc R . .
H9B H 0.1976 0.6599 0.7590 0.133 Uiso 1 1 calc R . .
H9C H 0.1350 0.6733 0.7022 0.133 Uiso 1 1 calc R . .
C10 C 0.0794(2) 0.6476(3) 0.7582(3) 0.0818(14) Uani 1 1 d . . .
H10A H 0.0757 0.5906 0.7524 0.123 Uiso 1 1 calc R . .
H10B H 0.0555 0.6737 0.7187 0.123 Uiso 1 1 calc R . .
H10C H 0.0680 0.6634 0.7863 0.123 Uiso 1 1 calc R . .
C11 C 0.1775(2) 0.6296(3) 0.8462(2) 0.0821(15) Uani 1 1 d . . .
H11A H 0.1748 0.5727 0.8398 0.123 Uiso 1 1 calc R . .
H11B H 0.1650 0.6434 0.8738 0.123 Uiso 1 1 calc R . .
H11C H 0.2165 0.6462 0.8642 0.123 Uiso 1 1 calc R . .
C12 C 0.05289(14) 0.9549(2) 0.86769(15) 0.0408(8) Uani 1 1 d . B .
C13 C 0.11236(15) 0.9553(2) 0.91026(15) 0.0454(8) Uani 1 1 d . B .
H13A H 0.1228 0.9289 0.9495 0.055 Uiso 1 1 calc R . .
C14 C 0.14784(15) 1.0215(3) 0.92057(16) 0.0501(9) Uani 1 1 d D . .
C15 C 0.01763(16) 0.8920(2) 0.87446(17) 0.0606(11) Uani 1 1 d D . .
C16 C -0.0180(3) 0.8513(4) 0.8106(3) 0.068(2) Uani 0.684(15) 1 d PDU B 1
H16A H -0.0383 0.8913 0.7790 0.102 Uiso 0.684(15) 1 calc PR B 1
H16B H -0.0447 0.8150 0.8109 0.102 Uiso 0.684(15) 1 calc PR B 1
H16C H 0.0069 0.8222 0.8019 0.102 Uiso 0.684(15) 1 calc PR B 1
C17 C -0.0204(5) 0.9294(5) 0.8919(6) 0.083(3) Uani 0.684(15) 1 d PDU B 1
H17A H 0.0021 0.9496 0.9337 0.125 Uiso 0.684(15) 1 calc PR B 1
H17B H -0.0469 0.8902 0.8894 0.125 Uiso 0.684(15) 1 calc PR B 1
H17C H -0.0411 0.9726 0.8638 0.125 Uiso 0.684(15) 1 calc PR B 1
C18 C 0.0531(5) 0.8259(5) 0.9190(5) 0.058(3) Uani 0.684(15) 1 d PDU B 1
H18A H 0.0789 0.8482 0.9595 0.086 Uiso 0.684(15) 1 calc PR B 1
H18B H 0.0745 0.7996 0.9042 0.086 Uiso 0.684(15) 1 calc PR B 1
H18C H 0.0283 0.7879 0.9215 0.086 Uiso 0.684(15) 1 calc PR B 1
C16B C -0.0425(5) 0.8850(13) 0.8196(7) 0.092(6) Uani 0.316(15) 1 d PDU B 2
H16D H -0.0616 0.9356 0.8123 0.138 Uiso 0.316(15) 1 calc PR B 2
H16E H -0.0625 0.8451 0.8280 0.138 Uiso 0.316(15) 1 calc PR B 2
H16F H -0.0421 0.8699 0.7833 0.138 Uiso 0.316(15) 1 calc PR B 2
C17B C 0.0081(8) 0.9408(9) 0.9199(7) 0.069(5) Uani 0.316(15) 1 d PDU B 2
H17D H 0.0445 0.9551 0.9560 0.103 Uiso 0.316(15) 1 calc PR B 2
H17E H -0.0130 0.9091 0.9325 0.103 Uiso 0.316(15) 1 calc PR B 2
H17F H -0.0130 0.9885 0.8995 0.103 Uiso 0.316(15) 1 calc PR B 2
C18B C 0.0422(12) 0.8128(9) 0.9046(11) 0.058(6) Uani 0.316(15) 1 d PDU B 2
H18D H 0.0732 0.8210 0.9468 0.086 Uiso 0.316(15) 1 calc PR B 2
H18E H 0.0561 0.7854 0.8819 0.086 Uiso 0.316(15) 1 calc PR B 2
H18F H 0.0131 0.7810 0.9042 0.086 Uiso 0.316(15) 1 calc PR B 2
C19 C 0.2087(2) 1.0140(3) 0.9762(2) 0.0653(16) Uani 0.815(10) 1 d PDU C 1
C20 C 0.2366(2) 0.9357(4) 0.9783(3) 0.079(2) Uani 0.815(10) 1 d PDU C 1
H20A H 0.2358 0.9288 0.9403 0.118 Uiso 0.815(10) 1 calc PR C 1
H20B H 0.2162 0.8925 0.9829 0.118 Uiso 0.815(10) 1 calc PR C 1
H20C H 0.2755 0.9358 1.0130 0.118 Uiso 0.815(10) 1 calc PR C 1
C21 C 0.2072(4) 1.0202(5) 1.0348(3) 0.076(2) Uani 0.815(10) 1 d PDU C 1
H21A H 0.1844 1.0654 1.0316 0.114 Uiso 0.815(10) 1 calc PR C 1
H21B H 0.2454 1.0269 1.0702 0.114 Uiso 0.815(10) 1 calc PR C 1
H21C H 0.1909 0.9722 1.0398 0.114 Uiso 0.815(10) 1 calc PR C 1
C22 C 0.2429(3) 1.0818(5) 0.9744(3) 0.092(2) Uani 0.815(10) 1 d PDU C 1
H22A H 0.2449 1.0770 0.9379 0.138 Uiso 0.815(10) 1 calc PR C 1
H22B H 0.2808 1.0803 1.0109 0.138 Uiso 0.815(10) 1 calc PR C 1
H22C H 0.2249 1.1316 0.9731 0.138 Uiso 0.815(10) 1 calc PR C 1
C19B C 0.2112(6) 1.0347(11) 0.9783(7) 0.069(5) Uani 0.185(10) 1 d PDU C 2
C20B C 0.219(2) 1.002(2) 1.0374(16) 0.084(9) Uani 0.185(10) 1 d PDU C 2
H20D H 0.2559 1.0185 1.0720 0.126 Uiso 0.185(10) 1 calc PR C 2
H20E H 0.2175 0.9447 1.0353 0.126 Uiso 0.185(10) 1 calc PR C 2
H20F H 0.1897 1.0223 1.0428 0.126 Uiso 0.185(10) 1 calc PR C 2
C21B C 0.2447(11) 0.9913(19) 0.9563(13) 0.093(7) Uani 0.185(10) 1 d PDU C 2
H21D H 0.2800 0.9724 0.9917 0.139 Uiso 0.185(10) 1 calc PR C 2
H21E H 0.2527 1.0271 0.9323 0.139 Uiso 0.185(10) 1 calc PR C 2
H21F H 0.2228 0.9466 0.9309 0.139 Uiso 0.185(10) 1 calc PR C 2
C22B C 0.2271(10) 1.1228(12) 0.9857(12) 0.067(6) Uani 0.185(10) 1 d PDU C 2
H22D H 0.2665 1.1291 1.0185 0.100 Uiso 0.185(10) 1 calc PR C 2
H22E H 0.2033 1.1522 0.9959 0.100 Uiso 0.185(10) 1 calc PR C 2
H22F H 0.2216 1.1428 0.9473 0.100 Uiso 0.185(10) 1 calc PR C 2
C23 C -0.09167(14) 1.2549(2) 0.74433(16) 0.0420(8) Uani 1 1 d . D .
C24 C -0.09843(15) 1.2537(2) 0.79568(16) 0.0444(8) Uani 1 1 d . . .
H24A H -0.1340 1.2806 0.7851 0.053 Uiso 1 1 calc R . .
C25 C -0.08908(14) 1.1851(2) 0.83285(16) 0.0429(8) Uani 1 1 d . . .
C26 C -0.12256(17) 1.3186(2) 0.69492(18) 0.0578(10) Uani 1 1 d D . .
C27 C -0.1852(3) 1.2912(7) 0.6610(5) 0.084(4) Uani 0.479(10) 1 d PDU D 1
H27A H -0.1974 1.2898 0.6900 0.126 Uiso 0.479(10) 1 calc PR D 1
H27B H -0.1885 1.2387 0.6440 0.126 Uiso 0.479(10) 1 calc PR D 1
H27C H -0.2087 1.3280 0.6279 0.126 Uiso 0.479(10) 1 calc PR D 1
C28 C -0.1218(6) 1.3998(5) 0.7204(6) 0.078(4) Uani 0.479(10) 1 d PDU D 1
H28A H -0.0832 1.4191 0.7445 0.116 Uiso 0.479(10) 1 calc PR D 1
H28B H -0.1373 1.3964 0.7464 0.116 Uiso 0.479(10) 1 calc PR D 1
H28C H -0.1446 1.4360 0.6865 0.116 Uiso 0.479(10) 1 calc PR D 1
C29 C -0.1075(5) 1.3192(7) 0.6469(5) 0.081(3) Uani 0.479(10) 1 d PDU D 1
H29A H -0.0674 1.3305 0.6663 0.121 Uiso 0.479(10) 1 calc PR D 1
H29B H -0.1294 1.3597 0.6164 0.121 Uiso 0.479(10) 1 calc PR D 1
H29C H -0.1158 1.2678 0.6269 0.121 Uiso 0.479(10) 1 calc PR D 1
C27B C -0.1632(5) 1.2794(6) 0.6349(4) 0.092(4) Uani 0.521(10) 1 d PDU D 2
H27D H -0.1446 1.2355 0.6284 0.139 Uiso 0.521(10) 1 calc PR D 2
H27E H -0.1760 1.3174 0.6016 0.139 Uiso 0.521(10) 1 calc PR D 2
H27F H -0.1954 1.2598 0.6357 0.139 Uiso 0.521(10) 1 calc PR D 2
C28B C -0.1505(5) 1.3832(6) 0.7103(6) 0.076(3) Uani 0.521(10) 1 d PDU D 2
H28D H -0.1231 1.4061 0.7501 0.115 Uiso 0.521(10) 1 calc PR D 2
H28E H -0.1817 1.3609 0.7119 0.115 Uiso 0.521(10) 1 calc PR D 2
H28F H -0.1647 1.4240 0.6788 0.115 Uiso 0.521(10) 1 calc PR D 2
C29B C -0.0754(4) 1.3587(6) 0.6903(6) 0.086(3) Uani 0.521(10) 1 d PDU D 2
H29D H -0.0489 1.3845 0.7291 0.130 Uiso 0.521(10) 1 calc PR D 2
H29E H -0.0920 1.3978 0.6574 0.130 Uiso 0.521(10) 1 calc PR D 2
H29F H -0.0557 1.3190 0.6813 0.130 Uiso 0.521(10) 1 calc PR D 2
C30 C -0.11140(17) 1.1859(2) 0.87543(18) 0.0536(10) Uani 1 1 d . . .
C31 C -0.0909(2) 1.1122(3) 0.9157(2) 0.0815(15) Uani 1 1 d . . .
H31A H -0.0499 1.1127 0.9414 0.122 Uiso 1 1 calc R . .
H31B H -0.1033 1.0654 0.8897 0.122 Uiso 1 1 calc R . .
H31C H -0.1064 1.1114 0.9417 0.122 Uiso 1 1 calc R . .
C32 C -0.17596(19) 1.1851(3) 0.8356(2) 0.0768(14) Uani 1 1 d . . .
H32A H -0.1892 1.2306 0.8082 0.115 Uiso 1 1 calc R . .
H32B H -0.1911 1.1874 0.8620 0.115 Uiso 1 1 calc R . .
H32C H -0.1887 1.1368 0.8113 0.115 Uiso 1 1 calc R . .
C33 C -0.0922(2) 1.2583(3) 0.9160(2) 0.0687(12) Uani 1 1 d . . .
H33A H -0.1055 1.3055 0.8905 0.103 Uiso 1 1 calc R . .
H33B H -0.0512 1.2591 0.9416 0.103 Uiso 1 1 calc R . .
H33C H -0.1075 1.2571 0.9422 0.103 Uiso 1 1 calc R . .
C34 C 0.07226(18) 1.3104(3) 0.97225(18) 0.0566(10) Uani 1 1 d . E .
C35 C 0.07450(17) 1.3926(2) 0.97418(18) 0.0562(10) Uani 1 1 d . . .
H35A H 0.1029 1.4156 1.0115 0.067 Uiso 1 1 calc R . .
C36 C 0.03986(17) 1.4437(2) 0.92766(19) 0.0526(9) Uani 1 1 d . . .
C37 C 0.11289(19) 1.2623(3) 1.02951(19) 0.0823(16) Uani 1 1 d D . .
C38 C 0.0975(4) 1.1701(4) 1.0135(4) 0.075(3) Uani 0.507(8) 1 d PDU E 1
H38A H 0.0573 1.1625 0.9955 0.113 Uiso 0.507(8) 1 calc PR E 1
H38B H 0.1185 1.1390 1.0510 0.113 Uiso 0.507(8) 1 calc PR E 1
H38C H 0.1076 1.1532 0.9843 0.113 Uiso 0.507(8) 1 calc PR E 1
C39 C 0.0919(5) 1.2688(7) 1.0742(5) 0.092(3) Uani 0.507(8) 1 d PDU E 1
H39A H 0.0942 1.3236 1.0869 0.138 Uiso 0.507(8) 1 calc PR E 1
H39B H 0.1154 1.2361 1.1102 0.138 Uiso 0.507(8) 1 calc PR E 1
H39C H 0.0530 1.2509 1.0535 0.138 Uiso 0.507(8) 1 calc PR E 1
C40 C 0.1729(3) 1.2718(8) 1.0552(6) 0.110(4) Uani 0.507(8) 1 d PDU E 1
H40A H 0.1837 1.3264 1.0679 0.165 Uiso 0.507(8) 1 calc PR E 1
H40B H 0.1814 1.2582 1.0242 0.165 Uiso 0.507(8) 1 calc PR E 1
H40C H 0.1939 1.2371 1.0906 0.165 Uiso 0.507(8) 1 calc PR E 1
C38B C 0.0854(5) 1.2071(9) 1.0478(7) 0.122(5) Uani 0.493(8) 1 d PDU E 2
H38D H 0.0567 1.2346 1.0513 0.182 Uiso 0.493(8) 1 calc PR E 2
H38E H 0.1131 1.1840 1.0874 0.182 Uiso 0.493(8) 1 calc PR E 2
H38F H 0.0677 1.1655 1.0171 0.182 Uiso 0.493(8) 1 calc PR E 2
C39B C 0.1521(4) 1.3218(6) 1.0845(4) 0.081(3) Uani 0.493(8) 1 d PDU E 2
H39D H 0.1731 1.3551 1.0727 0.122 Uiso 0.493(8) 1 calc PR E 2
H39E H 0.1784 1.2917 1.1212 0.122 Uiso 0.493(8) 1 calc PR E 2
H39F H 0.1287 1.3547 1.0932 0.122 Uiso 0.493(8) 1 calc PR E 2
C40B C 0.1586(4) 1.2339(6) 1.0175(5) 0.073(3) Uani 0.493(8) 1 d PDU E 2
H40D H 0.1769 1.2795 1.0123 0.110 Uiso 0.493(8) 1 calc PR E 2
H40E H 0.1412 1.2019 0.9803 0.110 Uiso 0.493(8) 1 calc PR E 2
H40F H 0.1866 1.2026 1.0523 0.110 Uiso 0.493(8) 1 calc PR E 2
C41 C 0.0501(2) 1.5332(3) 0.9357(2) 0.0691(12) Uani 1 1 d . . .
C42 C 0.0978(3) 1.5560(4) 1.0002(3) 0.120(2) Uani 1 1 d . . .
H42A H 0.1318 1.5270 1.0106 0.181 Uiso 1 1 calc R . .
H42B H 0.0872 1.5432 1.0296 0.181 Uiso 1 1 calc R . .
H42C H 0.1050 1.6125 1.0016 0.181 Uiso 1 1 calc R . .
C43 C 0.0636(3) 1.5592(3) 0.8884(3) 0.1008(19) Uani 1 1 d . . .
H43A H 0.0980 1.5334 0.8968 0.151 Uiso 1 1 calc R . .
H43B H 0.0687 1.6162 0.8905 0.151 Uiso 1 1 calc R . .
H43C H 0.0326 1.5446 0.8474 0.151 Uiso 1 1 calc R . .
C44 C -0.0036(3) 1.5725(3) 0.9219(3) 0.0933(17) Uani 1 1 d . . .
H44A H -0.0113 1.5583 0.9533 0.140 Uiso 1 1 calc R . .
H44B H -0.0347 1.5551 0.8818 0.140 Uiso 1 1 calc R . .
H44C H 0.0005 1.6296 0.9215 0.140 Uiso 1 1 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.3868 1.0657 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
2.00 0.00 -3.00 0.0560
-2.00 0.00 3.00 0.0740
-1.00 2.00 2.00 0.0680
1.00 -2.00 -2.00 0.0480
1.00 0.00 1.00 0.1200
-1.00 0.00 -1.00 0.1040
1.00 2.00 0.00 0.0620
-1.00 -2.00 0.00 0.0490
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
O2 Cu1 C13 148.32(14) . .
O2 Cu1 O1 92.58(10) . .
C13 Cu1 O1 119.03(13) . .
O2 Cu1 C12 128.77(11) . .
C13 Cu1 C12 34.83(13) . .
O1 Cu1 C12 123.64(11) . .
O2 Cu1 K1 122.54(8) . .
C13 Cu1 K1 82.14(11) . .
O1 Cu1 K1 53.38(7) . .
C12 Cu1 K1 71.14(8) . .
O8 Cu2 C24 147.17(13) . .
O8 Cu2 O7 92.58(11) . .
C24 Cu2 O7 119.92(13) . .
O8 Cu2 K2 126.18(9) . .
C24 Cu2 K2 81.37(10) . .
O7 Cu2 K2 53.77(7) . .
O6 K1 O1 117.93(8) 2_556 .
O6 K1 O4 133.60(8) 2_556 .
O1 K1 O4 81.63(8) . .
O6 K1 O5 62.65(7) 2_556 2_556
O1 K1 O5 144.19(8) . 2_556
O4 K1 O5 77.24(8) . 2_556
O6 K1 O3 75.64(7) 2_556 2_556
O1 K1 O3 118.53(8) . 2_556
O4 K1 O3 134.41(7) . 2_556
O5 K1 O3 96.77(7) 2_556 2_556
O6 K1 O3 140.19(7) 2_556 .
O1 K1 O3 99.13(7) . .
O4 K1 O3 61.99(7) . .
O5 K1 O3 96.04(7) 2_556 .
O3 K1 O3 74.08(8) 2_556 .
O6 K1 C16B 87.3(4) 2_556 2_556
O1 K1 C16B 67.37(19) . 2_556
O4 K1 C16B 137.9(4) . 2_556
O5 K1 C16B 143.3(3) 2_556 2_556
O3 K1 C16B 53.0(2) 2_556 2_556
O3 K1 C16B 94.6(5) . 2_556
O6 K1 Cu1 151.98(6) 2_556 .
O1 K1 Cu1 37.61(5) . .
O4 K1 Cu1 67.11(6) . .
O5 K1 Cu1 143.68(5) 2_556 .
O3 K1 Cu1 103.03(5) 2_556 .
O3 K1 Cu1 61.58(5) . .
C16B K1 Cu1 71.0(4) 2_556 .
O6 K1 C14 151.25(9) 2_556 .
O1 K1 C14 65.99(9) . .
O4 K1 C14 19.93(8) . .
O5 K1 C14 97.00(9) 2_556 .
O3 K1 C14 129.65(9) 2_556 .
O3 K1 C14 56.43(8) . .
C16B K1 C14 118.0(4) 2_556 .
Cu1 K1 C14 47.18(7) . .
O6 K1 C12 159.12(8) 2_556 .
O1 K1 C12 80.13(8) . .
O4 K1 C12 55.08(8) . .
O5 K1 C12 109.64(7) 2_556 .
O3 K1 C12 86.64(8) 2_556 .
O3 K1 C12 19.39(7) . .
C16B K1 C12 90.8(5) 2_556 .
Cu1 K1 C12 42.92(6) . .
C14 K1 C12 43.20(9) . .
O6 K1 K2 109.04(6) 2_556 .
O1 K1 K2 127.68(6) . .
O4 K1 K2 48.36(6) . .
O5 K1 K2 49.15(5) 2_556 .
O3 K1 K2 93.59(5) 2_556 .
O3 K1 K2 48.68(5) . .
C16B K1 K2 138.8(4) 2_556 .
Cu1 K1 K2 98.98(2) . .
C14 K1 K2 61.75(6) . .
C12 K1 K2 60.49(6) . .
O6 K1 K2 47.57(5) 2_556 2_556
O1 K1 K2 158.63(6) . 2_556
O4 K1 K2 119.72(6) . 2_556
O5 K1 K2 50.36(5) 2_556 2_556
O3 K1 K2 48.15(5) 2_556 2_556
O3 K1 K2 92.69(5) . 2_556
C16B K1 K2 94.1(2) 2_556 2_556
Cu1 K1 K2 147.89(3) . 2_556
C14 K1 K2 134.93(7) . 2_556
C12 K1 K2 111.96(6) . 2_556
K2 K1 K2 73.23(3) . 2_556
O7 K2 O6 83.55(8) . .
O7 K2 O4 116.16(8) . .
O6 K2 O4 133.41(8) . .
O7 K2 O3 141.96(8) . .
O6 K2 O3 75.98(7) . .
O4 K2 O3 62.66(7) . .
O7 K2 O5 120.38(8) . 2_556
O6 K2 O5 130.63(8) . 2_556
O4 K2 O5 77.47(8) . 2_556
O3 K2 O5 97.07(7) . 2_556
O7 K2 O5 102.07(7) . .
O6 K2 O5 61.35(7) . .
O4 K2 O5 139.26(7) . .
O3 K2 O5 95.80(7) . .
O5 K2 O5 71.15(8) 2_556 .
O7 K2 C29 69.68(15) . 2_556
O6 K2 C29 140.1(2) . 2_556
O4 K2 C29 85.9(2) . 2_556
O3 K2 C29 141.97(19) . 2_556
O5 K2 C29 52.97(14) 2_556 2_556
O5 K2 C29 95.1(2) . 2_556
O7 K2 Cu2 38.35(6) . .
O6 K2 Cu2 68.16(5) . .
O4 K2 Cu2 151.01(6) . .
O3 K2 Cu2 143.92(5) . .
O5 K2 Cu2 103.02(5) 2_556 .
O5 K2 Cu2 63.80(5) . .
C29 K2 Cu2 72.5(2) 2_556 .
O7 K2 C25 67.51(9) . .
O6 K2 C25 20.40(8) . .
O4 K2 C25 151.32(9) . .
O3 K2 C25 96.32(8) . .
O5 K2 C25 127.02(8) 2_556 .
O5 K2 C25 56.61(8) . .
C29 K2 C25 119.9(2) 2_556 .
Cu2 K2 C25 47.76(6) . .
O7 K2 C23 82.85(8) . .
O6 K2 C23 55.03(8) . .
O4 K2 C23 158.26(8) . .
O3 K2 C23 109.56(8) . .
O5 K2 C23 83.78(8) 2_556 .
O5 K2 C23 19.51(7) . .
C29 K2 C23 91.6(3) 2_556 .
Cu2 K2 C23 44.89(6) . .
C25 K2 C23 43.54(8) . .
O7 K2 K1 159.76(7) . .
O6 K2 K1 116.51(6) . .
O4 K2 K1 48.63(6) . .
O3 K2 K1 49.68(5) . .
O5 K2 K1 49.22(5) 2_556 .
O5 K2 K1 90.78(5) . .
C29 K2 K1 93.89(16) 2_556 .
Cu2 K2 K1 149.05(3) . .
C25 K2 K1 132.60(6) . .
C23 K2 K1 110.19(6) . .
O7 K2 K1 129.04(7) . 2_556
O6 K2 K1 47.12(5) . 2_556
O4 K2 K1 108.62(6) . 2_556
O3 K2 K1 49.07(5) . 2_556
O5 K2 K1 91.31(5) 2_556 2_556
O5 K2 K1 48.44(5) . 2_556
C29 K2 K1 138.38(19) 2_556 2_556
Cu2 K2 K1 100.36(2) . 2_556
C25 K2 K1 61.53(6) . 2_556
C23 K2 K1 60.48(6) . 2_556
K1 K2 K1 71.10(2) . 2_556
C1 O1 Cu1 122.3(2) . .
C1 O1 K1 133.9(2) . .
Cu1 O1 K1 89.01(9) . .
C3 O2 Cu1 126.9(2) . .
C12 O3 K2 122.1(2) . .
C12 O3 K1 141.0(2) . 2_556
K2 O3 K1 82.77(6) . 2_556
C12 O3 K1 113.2(2) . .
K2 O3 K1 81.64(6) . .
K1 O3 K1 98.75(7) 2_556 .
C14 O4 K2 126.4(2) . .
C14 O4 K1 111.5(2) . .
K2 O4 K1 83.01(8) . .
C23 O5 K2 141.4(2) . 2_556
C23 O5 K1 123.0(2) . 2_556
K2 O5 K1 81.62(6) 2_556 2_556
C23 O5 K2 111.0(2) . .
K2 O5 K2 101.17(7) 2_556 .
K1 O5 K2 81.21(6) 2_556 .
C25 O6 K1 128.2(2) . 2_556
C25 O6 K2 110.3(2) . .
K1 O6 K2 85.31(7) 2_556 .
C34 O7 Cu2 121.3(2) . .
C34 O7 K2 141.4(2) . .
Cu2 O7 K2 87.88(10) . .
C36 O8 Cu2 125.6(3) . .
O1 C1 C2 124.9(3) . .
O1 C1 C4 115.4(3) . .
C2 C1 C4 119.7(3) . .
C3 C2 C1 126.7(4) . .
C3 C2 H2A 116.7 . .
C1 C2 H2A 116.7 . .
O2 C3 C2 124.9(3) . .
O2 C3 C8 114.1(3) . .
C2 C3 C8 121.0(3) . .
C6 C4 C5B 87.1(9) . .
C5B C4 C6B 110.8(9) . .
C6 C4 C7 110.2(9) . .
C5B C4 C7 122.3(11) . .
C6B C4 C7 89.6(10) . .
C6 C4 C7B 130.0(11) . .
C5B C4 C7B 110.1(10) . .
C6B C4 C7B 110.9(9) . .
C6 C4 C1 112.3(8) . .
C5B C4 C1 111.2(7) . .
C6B C4 C1 109.1(8) . .
C7 C4 C1 111.4(8) . .
C7B C4 C1 104.6(9) . .
C6 C4 C5 109.8(8) . .
C6B C4 C5 131.1(9) . .
C7 C4 C5 104.0(8) . .
C7B C4 C5 87.8(9) . .
C1 C4 C5 108.8(6) . .
C4 C5 H5A 109.5 . .
C4 C5 H5B 109.5 . .
H5A C5 H5B 109.5 . .
C4 C5 H5C 109.5 . .
H5A C5 H5C 109.5 . .
H5B C5 H5C 109.5 . .
C4 C6 H6A 109.5 . .
C4 C6 H6B 109.5 . .
H6A C6 H6B 109.5 . .
C4 C6 H6C 109.5 . .
H6A C6 H6C 109.5 . .
H6B C6 H6C 109.5 . .
C4 C7 H7A 109.5 . .
C4 C7 H7B 109.5 . .
H7A C7 H7B 109.5 . .
C4 C7 H7C 109.5 . .
H7A C7 H7C 109.5 . .
H7B C7 H7C 109.5 . .
C4 C5B H5D 109.5 . .
C4 C5B H5E 109.5 . .
H5D C5B H5E 109.5 . .
C4 C5B H5F 109.5 . .
H5D C5B H5F 109.5 . .
H5E C5B H5F 109.5 . .
C4 C6B H6D 109.5 . .
C4 C6B H6E 109.5 . .
H6D C6B H6E 109.5 . .
C4 C6B H6F 109.5 . .
H6D C6B H6F 109.5 . .
H6E C6B H6F 109.5 . .
C4 C7B H7D 109.5 . .
C4 C7B H7E 109.5 . .
H7D C7B H7E 109.5 . .
C4 C7B H7F 109.5 . .
H7D C7B H7F 109.5 . .
H7E C7B H7F 109.5 . .
C9 C8 C10 109.5(4) . .
C9 C8 C11 108.9(4) . .
C10 C8 C11 109.1(4) . .
C9 C8 C3 114.2(4) . .
C10 C8 C3 108.7(3) . .
C11 C8 C3 106.2(3) . .
C8 C9 H9A 109.5 . .
C8 C9 H9B 109.5 . .
H9A C9 H9B 109.5 . .
C8 C9 H9C 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
C8 C10 H10A 109.5 . .
C8 C10 H10B 109.5 . .
H10A C10 H10B 109.5 . .
C8 C10 H10C 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
C8 C11 H11A 109.5 . .
C8 C11 H11B 109.5 . .
H11A C11 H11B 109.5 . .
C8 C11 H11C 109.5 . .
H11A C11 H11C 109.5 . .
H11B C11 H11C 109.5 . .
O3 C12 C13 124.6(3) . .
O3 C12 C15 116.7(3) . .
C13 C12 C15 118.7(3) . .
O3 C12 Cu1 111.3(2) . .
C13 C12 Cu1 52.52(17) . .
C15 C12 Cu1 107.6(2) . .
O3 C12 K1 47.39(16) . .
C13 C12 K1 85.7(2) . .
C15 C12 K1 145.1(2) . .
Cu1 C12 K1 65.94(8) . .
C12 C13 C14 124.1(3) . .
C12 C13 Cu1 92.6(2) . .
C14 C13 Cu1 103.0(2) . .
C12 C13 H13A 111.5 . .
C14 C13 H13A 111.5 . .
Cu1 C13 H13A 111.5 . .
O4 C14 C13 124.3(3) . .
O4 C14 C19 120.5(4) . .
C13 C14 C19 115.2(4) . .
O4 C14 C19B 108.8(7) . .
C13 C14 C19B 126.7(8) . .
O4 C14 K1 48.61(17) . .
C13 C14 K1 89.1(2) . .
C19 C14 K1 137.7(3) . .
C19B C14 K1 134.9(9) . .
C17 C15 C18B 115.0(14) . .
C17 C15 C16B 72.3(9) . .
C18B C15 C16B 112.4(11) . .
C17 C15 C12 110.3(5) . .
C18B C15 C12 122.0(13) . .
C16B C15 C12 114.5(7) . .
C17 C15 C18 111.5(7) . .
C16B C15 C18 126.4(9) . .
C12 C15 C18 113.3(6) . .
C17 C15 C16 110.2(5) . .
C18B C15 C16 90.4(9) . .
C12 C15 C16 106.1(4) . .
C18 C15 C16 105.1(6) . .
C18B C15 C17B 107.3(12) . .
C16B C15 C17B 100.8(9) . .
C12 C15 C17B 95.5(7) . .
C18 C15 C17B 97.4(9) . .
C16 C15 C17B 138.9(7) . .
C15 C16 H16A 109.5 . .
C15 C16 H16B 109.5 . .
H16A C16 H16B 109.5 . .
C15 C16 H16C 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
C15 C17 H17A 109.5 . .
C15 C17 H17B 109.5 . .
H17A C17 H17B 109.5 . .
C15 C17 H17C 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
C15 C18 H18A 109.5 . .
C15 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
C15 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
C15 C16B H16D 109.5 . .
C15 C16B H16E 109.5 . .
H16D C16B H16E 109.5 . .
C15 C16B H16F 109.5 . .
H16D C16B H16F 109.5 . .
H16E C16B H16F 109.5 . .
C15 C17B H17D 109.5 . .
C15 C17B H17E 109.5 . .
H17D C17B H17E 109.5 . .
C15 C17B H17F 109.5 . .
H17D C17B H17F 109.5 . .
H17E C17B H17F 109.5 . .
C15 C18B H18D 109.5 . .
C15 C18B H18E 109.5 . .
H18D C18B H18E 109.5 . .
C15 C18B H18F 109.5 . .
H18D C18B H18F 109.5 . .
H18E C18B H18F 109.5 . .
C22 C19 C20 109.7(5) . .
C22 C19 C21 109.3(6) . .
C20 C19 C21 107.9(5) . .
C22 C19 C14 108.4(4) . .
C20 C19 C14 113.4(4) . .
C21 C19 C14 108.1(5) . .
C19 C20 H20A 109.5 . .
C19 C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
C19 C20 H20C 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
C19 C21 H21A 109.5 . .
C19 C21 H21B 109.5 . .
H21A C21 H21B 109.5 . .
C19 C21 H21C 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
C19 C22 H22A 109.5 . .
C19 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
C19 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
C20B C19B C21B 113.9(15) . .
C20B C19B C22B 110.5(15) . .
C21B C19B C22B 108.6(14) . .
C20B C19B C14 112(2) . .
C21B C19B C14 100.8(15) . .
C22B C19B C14 110.7(12) . .
C19B C20B H20D 109.5 . .
C19B C20B H20E 109.5 . .
H20D C20B H20E 109.5 . .
C19B C20B H20F 109.5 . .
H20D C20B H20F 109.5 . .
H20E C20B H20F 109.5 . .
C19B C21B H21D 109.5 . .
C19B C21B H21E 109.5 . .
H21D C21B H21E 109.5 . .
C19B C21B H21F 109.5 . .
H21D C21B H21F 109.5 . .
H21E C21B H21F 109.5 . .
C19B C22B H22D 109.5 . .
C19B C22B H22E 109.5 . .
H22D C22B H22E 109.5 . .
C19B C22B H22F 109.5 . .
H22D C22B H22F 109.5 . .
H22E C22B H22F 109.5 . .
O5 C23 C24 124.0(3) . .
O5 C23 C26 117.3(3) . .
C24 C23 C26 118.6(3) . .
O5 C23 K2 49.49(17) . .
C24 C23 K2 82.8(2) . .
C26 C23 K2 147.4(2) . .
C23 C24 C25 123.9(3) . .
C23 C24 Cu2 97.4(2) . .
C25 C24 Cu2 102.1(2) . .
C23 C24 H24A 110.6 . .
C25 C24 H24A 110.6 . .
Cu2 C24 H24A 110.6 . .
O6 C25 C24 123.6(3) . .
O6 C25 C30 118.2(3) . .
C24 C25 C30 118.2(3) . .
O6 C25 K2 49.35(17) . .
C24 C25 K2 88.6(2) . .
C30 C25 K2 136.6(2) . .
C27B C26 C29 63.3(7) . .
C27B C26 C28B 111.9(6) . .
C29 C26 C28B 128.4(7) . .
C27B C26 C28 132.3(7) . .
C29 C26 C28 113.7(7) . .
C27B C26 C23 108.9(5) . .
C29 C26 C23 113.7(4) . .
C28B C26 C23 115.7(5) . .
C28 C26 C23 114.1(6) . .
C27B C26 C29B 109.0(7) . .
C29 C26 C29B 46.1(6) . .
C28B C26 C29B 106.6(6) . .
C28 C26 C29B 79.7(7) . .
C23 C26 C29B 104.2(5) . .
C28B C26 C27 77.0(6) . .
C28 C26 C27 105.2(7) . .
C23 C26 C27 102.9(5) . .
C29B C26 C27 147.4(7) . .
C26 C27 H27A 109.5 . .
C26 C27 H27B 109.5 . .
H27A C27 H27B 109.5 . .
C26 C27 H27C 109.5 . .
H27A C27 H27C 109.5 . .
H27B C27 H27C 109.5 . .
C26 C28 H28A 109.5 . .
C26 C28 H28B 109.5 . .
H28A C28 H28B 109.5 . .
C26 C28 H28C 109.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
C26 C29 H29A 109.5 . .
C26 C29 H29B 109.5 . .
H29A C29 H29B 109.5 . .
C26 C29 H29C 109.5 . .
H29A C29 H29C 109.5 . .
H29B C29 H29C 109.5 . .
C26 C27B H27D 109.5 . .
C26 C27B H27E 109.5 . .
H27D C27B H27E 109.5 . .
C26 C27B H27F 109.5 . .
H27D C27B H27F 109.5 . .
H27E C27B H27F 109.5 . .
C26 C28B H28D 109.5 . .
C26 C28B H28E 109.5 . .
H28D C28B H28E 109.5 . .
C26 C28B H28F 109.5 . .
H28D C28B H28F 109.5 . .
H28E C28B H28F 109.5 . .
C26 C29B H29D 109.5 . .
C26 C29B H29E 109.5 . .
H29D C29B H29E 109.5 . .
C26 C29B H29F 109.5 . .
H29D C29B H29F 109.5 . .
H29E C29B H29F 109.5 . .
C33 C30 C31 109.2(4) . .
C33 C30 C25 111.8(3) . .
C31 C30 C25 109.3(3) . .
C33 C30 C32 109.1(4) . .
C31 C30 C32 109.2(4) . .
C25 C30 C32 108.2(3) . .
C30 C31 H31A 109.5 . .
C30 C31 H31B 109.5 . .
H31A C31 H31B 109.5 . .
C30 C31 H31C 109.5 . .
H31A C31 H31C 109.5 . .
H31B C31 H31C 109.5 . .
C30 C32 H32A 109.5 . .
C30 C32 H32B 109.5 . .
H32A C32 H32B 109.5 . .
C30 C32 H32C 109.5 . .
H32A C32 H32C 109.5 . .
H32B C32 H32C 109.5 . .
C30 C33 H33A 109.5 . .
C30 C33 H33B 109.5 . .
H33A C33 H33B 109.5 . .
C30 C33 H33C 109.5 . .
H33A C33 H33C 109.5 . .
H33B C33 H33C 109.5 . .
O7 C34 C35 124.7(4) . .
O7 C34 C37 115.2(4) . .
C35 C34 C37 120.1(4) . .
C36 C35 C34 127.0(4) . .
C36 C35 H35A 116.5 . .
C34 C35 H35A 116.5 . .
O8 C36 C35 125.6(4) . .
O8 C36 C41 113.6(4) . .
C35 C36 C41 120.7(4) . .
C38B C37 C40 128.0(8) . .
C38B C37 C34 113.9(6) . .
C40 C37 C34 117.8(6) . .
C38B C37 C40B 120.6(8) . .
C34 C37 C40B 104.1(4) . .
C38B C37 C39 47.4(7) . .
C40 C37 C39 117.6(8) . .
C34 C37 C39 107.1(5) . .
C40B C37 C39 148.6(6) . .
C38B C37 C39B 110.8(8) . .
C40 C37 C39B 56.4(7) . .
C34 C37 C39B 108.8(5) . .
C40B C37 C39B 96.9(6) . .
C39 C37 C39B 69.7(6) . .
C38B C37 C38 48.7(7) . .
C40 C37 C38 108.0(7) . .
C34 C37 C38 108.0(5) . .
C40B C37 C38 77.6(6) . .
C39 C37 C38 95.9(6) . .
C39B C37 C38 142.9(6) . .
C37 C38 H38A 109.5 . .
C37 C38 H38B 109.5 . .
H38A C38 H38B 109.5 . .
C37 C38 H38C 109.5 . .
H38A C38 H38C 109.5 . .
H38B C38 H38C 109.5 . .
C37 C39 H39A 109.5 . .
C37 C39 H39B 109.5 . .
H39A C39 H39B 109.5 . .
C37 C39 H39C 109.5 . .
H39A C39 H39C 109.5 . .
H39B C39 H39C 109.5 . .
C37 C40 H40A 109.5 . .
C37 C40 H40B 109.5 . .
H40A C40 H40B 109.5 . .
C37 C40 H40C 109.5 . .
H40A C40 H40C 109.5 . .
H40B C40 H40C 109.5 . .
C37 C38B H38D 109.5 . .
C37 C38B H38E 109.5 . .
H38D C38B H38E 109.5 . .
C37 C38B H38F 109.5 . .
H38D C38B H38F 109.5 . .
H38E C38B H38F 109.5 . .
C37 C39B H39D 109.5 . .
C37 C39B H39E 109.5 . .
H39D C39B H39E 109.5 . .
C37 C39B H39F 109.5 . .
H39D C39B H39F 109.5 . .
H39E C39B H39F 109.5 . .
C37 C40B H40D 109.5 . .
C37 C40B H40E 109.5 . .
H40D C40B H40E 109.5 . .
C37 C40B H40F 109.5 . .
H40D C40B H40F 109.5 . .
H40E C40B H40F 109.5 . .
C44 C41 C43 109.2(5) . .
C44 C41 C42 109.4(5) . .
C43 C41 C42 110.4(5) . .
C44 C41 C36 108.3(4) . .
C43 C41 C36 106.6(4) . .
C42 C41 C36 112.9(4) . .
C41 C42 H42A 109.5 . .
C41 C42 H42B 109.5 . .
H42A C42 H42B 109.5 . .
C41 C42 H42C 109.5 . .
H42A C42 H42C 109.5 . .
H42B C42 H42C 109.5 . .
C41 C43 H43A 109.5 . .
C41 C43 H43B 109.5 . .
H43A C43 H43B 109.5 . .
C41 C43 H43C 109.5 . .
H43A C43 H43C 109.5 . .
H43B C43 H43C 109.5 . .
C41 C44 H44A 109.5 . .
C41 C44 H44B 109.5 . .
H44A C44 H44B 109.5 . .
C41 C44 H44C 109.5 . .
H44A C44 H44C 109.5 . .
H44B C44 H44C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O2 1.909(3) .
Cu1 C13 1.993(3) .
Cu1 O1 2.054(3) .
Cu1 C12 2.509(3) .
Cu1 K1 3.3641(9) .
Cu2 O8 1.913(3) .
Cu2 C24 2.004(4) .
Cu2 O7 2.067(3) .
Cu2 K2 3.3295(9) .
K1 O6 2.693(2) 2_556
K1 O1 2.700(3) .
K1 O4 2.739(3) .
K1 O5 2.773(2) 2_556
K1 O3 2.789(2) 2_556
K1 O3 2.792(2) .
K1 C16B 3.318(17) 2_556
K1 C14 3.398(4) .
K1 C12 3.486(4) .
K2 O7 2.688(3) .
K2 O6 2.712(2) .
K2 O4 2.728(3) .
K2 O3 2.750(2) .
K2 O5 2.770(2) 2_556
K2 O5 2.854(2) .
K2 C29 3.302(10) 2_556
K2 C25 3.354(3) .
O1 C1 1.269(4) .
O2 C3 1.271(4) .
O3 C12 1.260(4) .
O3 K1 2.789(2) 2_556
O4 C14 1.245(5) .
O5 C23 1.254(4) .
O5 K2 2.770(2) 2_556
O5 K1 2.773(2) 2_556
O6 C25 1.246(4) .
O6 K1 2.693(2) 2_556
O7 C34 1.268(5) .
O8 C36 1.274(5) .
C1 C2 1.400(6) .
C1 C4 1.534(6) .
C2 C3 1.396(5) .
C2 H2A 0.9500 .
C3 C8 1.546(5) .
C4 C6 1.519(8) .
C4 C5B 1.524(8) .
C4 C6B 1.525(8) .
C4 C7 1.530(8) .
C4 C7B 1.535(8) .
C4 C5 1.550(8) .
C5 H5A 0.9800 .
C5 H5B 0.9800 .
C5 H5C 0.9800 .
C6 H6A 0.9800 .
C6 H6B 0.9800 .
C6 H6C 0.9800 .
C7 H7A 0.9800 .
C7 H7B 0.9800 .
C7 H7C 0.9800 .
C5B H5D 0.9800 .
C5B H5E 0.9800 .
C5B H5F 0.9800 .
C6B H6D 0.9800 .
C6B H6E 0.9800 .
C6B H6F 0.9800 .
C7B H7D 0.9800 .
C7B H7E 0.9800 .
C7B H7F 0.9800 .
C8 C9 1.515(6) .
C8 C10 1.525(6) .
C8 C11 1.535(6) .
C9 H9A 0.9800 .
C9 H9B 0.9800 .
C9 H9C 0.9800 .
C10 H10A 0.9800 .
C10 H10B 0.9800 .
C10 H10C 0.9800 .
C11 H11A 0.9800 .
C11 H11B 0.9800 .
C11 H11C 0.9800 .
C12 C13 1.434(5) .
C12 C15 1.535(5) .
C13 C14 1.436(6) .
C13 H13A 1.0000 .
C14 C19 1.548(6) .
C14 C19B 1.621(11) .
C15 C17 1.509(6) .
C15 C18B 1.528(9) .
C15 C16B 1.529(8) .
C15 C18 1.538(6) .
C15 C16 1.565(6) .
C15 C17B 1.577(8) .
C16 H16A 0.9800 .
C16 H16B 0.9800 .
C16 H16C 0.9800 .
C17 H17A 0.9800 .
C17 H17B 0.9800 .
C17 H17C 0.9800 .
C18 H18A 0.9800 .
C18 H18B 0.9800 .
C18 H18C 0.9800 .
C16B H16D 0.9800 .
C16B H16E 0.9800 .
C16B H16F 0.9800 .
C17B H17D 0.9800 .
C17B H17E 0.9800 .
C17B H17F 0.9800 .
C18B H18D 0.9800 .
C18B H18E 0.9800 .
C18B H18F 0.9800 .
C19 C22 1.523(7) .
C19 C20 1.537(6) .
C19 C21 1.542(7) .
C20 H20A 0.9800 .
C20 H20B 0.9800 .
C20 H20C 0.9800 .
C21 H21A 0.9800 .
C21 H21B 0.9800 .
C21 H21C 0.9800 .
C22 H22A 0.9800 .
C22 H22B 0.9800 .
C22 H22C 0.9800 .
C19B C20B 1.526(9) .
C19B C21B 1.530(10) .
C19B C22B 1.548(10) .
C20B H20D 0.9800 .
C20B H20E 0.9800 .
C20B H20F 0.9800 .
C21B H21D 0.9800 .
C21B H21E 0.9800 .
C21B H21F 0.9800 .
C22B H22D 0.9800 .
C22B H22E 0.9800 .
C22B H22F 0.9800 .
C23 C24 1.440(5) .
C23 C26 1.545(5) .
C24 C25 1.446(5) .
C24 H24A 1.0000 .
C25 C30 1.534(5) .
C26 C27B 1.508(7) .
C26 C29 1.514(7) .
C26 C28B 1.526(7) .
C26 C28 1.528(7) .
C26 C29B 1.557(7) .
C26 C27 1.567(7) .
C27 H27A 0.9800 .
C27 H27B 0.9800 .
C27 H27C 0.9800 .
C28 H28A 0.9800 .
C28 H28B 0.9800 .
C28 H28C 0.9800 .
C29 H29A 0.9800 .
C29 H29B 0.9800 .
C29 H29C 0.9800 .
C27B H27D 0.9800 .
C27B H27E 0.9800 .
C27B H27F 0.9800 .
C28B H28D 0.9800 .
C28B H28E 0.9800 .
C28B H28F 0.9800 .
C29B H29D 0.9800 .
C29B H29E 0.9800 .
C29B H29F 0.9800 .
C30 C33 1.522(6) .
C30 C31 1.535(6) .
C30 C32 1.542(6) .
C31 H31A 0.9800 .
C31 H31B 0.9800 .
C31 H31C 0.9800 .
C32 H32A 0.9800 .
C32 H32B 0.9800 .
C32 H32C 0.9800 .
C33 H33A 0.9800 .
C33 H33B 0.9800 .
C33 H33C 0.9800 .
C34 C35 1.403(6) .
C34 C37 1.539(6) .
C35 C36 1.381(6) .
C35 H35A 0.9500 .
C36 C41 1.545(6) .
C37 C38B 1.451(8) .
C37 C40 1.461(8) .
C37 C40B 1.558(7) .
C37 C39 1.560(7) .
C37 C39B 1.612(7) .
C37 C38 1.625(7) .
C38 H38A 0.9800 .
C38 H38B 0.9800 .
C38 H38C 0.9800 .
C39 H39A 0.9800 .
C39 H39B 0.9800 .
C39 H39C 0.9800 .
C40 H40A 0.9800 .
C40 H40B 0.9800 .
C40 H40C 0.9800 .
C38B H38D 0.9800 .
C38B H38E 0.9800 .
C38B H38F 0.9800 .
C39B H39D 0.9800 .
C39B H39E 0.9800 .
C39B H39F 0.9800 .
C40B H40D 0.9800 .
C40B H40E 0.9800 .
C40B H40F 0.9800 .
C41 C44 1.515(7) .
C41 C43 1.530(7) .
C41 C42 1.534(7) .
C42 H42A 0.9800 .
C42 H42B 0.9800 .
C42 H42C 0.9800 .
C43 H43A 0.9800 .
C43 H43B 0.9800 .
C43 H43C 0.9800 .
C44 H44A 0.9800 .
C44 H44B 0.9800 .
C44 H44C 0.9800 .
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 0.250 0.250 0.500 112 13 ' '
2 0.750 0.250 0.000 112 13 ' '
3 0.250 0.750 0.000 112 13 ' '
4 0.750 0.750 0.500 112 13 ' '
