#------------------------------------------------------------------------------
#$Date: 2016-03-26 17:25:06 +0100 (Sat 26 de Mar de 2016) $
#$Revision: 180428 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/97/7209711.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_7209711
loop_
_publ_author_name
'Patra, Ranjan'
'Titi, Hatem M.'
'Goldberg, Israel'
_publ_section_title
;
 Coordination polymers of flexible poly-carboxylic acids with metal ions.
 IV. Syntheses, structures, and magnetic properties of polymeric networks
 of 5-(3,5)-(dicarboxybenzyloxy)isophthalic acid with Cd(ii), Cu(ii),
 Co(ii) and Mn(ii) ions
;
_journal_issue                   15
_journal_name_full               CrystEngComm
_journal_page_first              2853
_journal_paper_doi               10.1039/c3ce27006h
_journal_volume                  15
_journal_year                    2013
_chemical_formula_moiety         'C207 H102 Cu24 O129'
_chemical_formula_sum            'C207 H102 Cu24 O129'
_chemical_formula_weight         6177.95
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 104.8580(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            1
_cell_length_a                   22.8595(6)
_cell_length_b                   18.7420(6)
_cell_length_c                   29.6690(10)
_cell_measurement_reflns_used    21694
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      25.05
_cell_measurement_theta_min      1.30
_cell_volume                     12286.2(7)
_computing_cell_refinement       'Saint, Bruker-AXS'
_computing_data_collection       'Apex2, Bruker-AXS'
_computing_data_reduction        'Saint, Bruker-AXS'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      110(2)
_diffrn_detector_area_resol_mean 1.75
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Kappa Apex2'
_diffrn_measurement_method       '0.5 deg. φ and ω scans'
_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  0.0266
_diffrn_reflns_av_sigmaI/netI    0.0525
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            48544
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         1.30
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.066
_exptl_absorpt_correction_T_max  0.8872
_exptl_absorpt_correction_T_min  0.7306
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Blessing, 1995'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    0.835
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             3072
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.12
_platon_squeeze_details
;
;
_refine_diff_density_max         0.721
_refine_diff_density_min         -0.691
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.911
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     802
_refine_ls_number_reflns         21694
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.911
_refine_ls_R_factor_all          0.0608
_refine_ls_R_factor_gt           0.0439
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0735P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1175
_refine_ls_wR_factor_ref         0.1222
_reflns_number_gt                13936
_reflns_number_total             21694
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce27006h.txt
_cod_data_source_block           2
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7209711
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Cu1 Cu 0.778881(16) 0.197545(19) 0.470210(12) 0.03360(10) Uani 1 1 d .
Cu2 Cu 0.681874(16) 0.266666(19) 0.484860(12) 0.03375(11) Uani 1 1 d .
Cu3 Cu 0.697899(16) -0.307490(19) 0.498842(12) 0.03351(10) Uani 1 1 d .
Cu4 Cu 0.794047(15) -0.240172(19) 0.485037(12) 0.03264(10) Uani 1 1 d .
Cu5 Cu 0.507409(14) 0.497369(19) 0.805266(11) 0.02953(10) Uani 1 1 d .
Cu6 Cu 0.536103(14) 0.499665(19) 0.724046(11) 0.02735(10) Uani 1 1 d .
O7 O 0.75705(9) -0.26754(12) 0.42021(7) 0.0507(6) Uani 1 1 d .
O8 O 0.67137(9) -0.31695(12) 0.43148(7) 0.0470(6) Uani 1 1 d .
C9 C 0.70651(15) -0.29880(17) 0.40602(11) 0.0419(8) Uani 1 1 d .
C10 C 0.68636(14) -0.31530(18) 0.35562(11) 0.0455(9) Uani 1 1 d .
C11 C 0.63426(13) -0.35318(17) 0.33755(10) 0.0378(8) Uani 1 1 d .
H11 H 0.6095 -0.3675 0.3572 0.045 Uiso 1 1 calc R
C12 C 0.61764(14) -0.37066(19) 0.29031(11) 0.0475(9) Uani 1 1 d .
C13 C 0.56387(13) -0.41630(18) 0.26982(11) 0.0391(8) Uani 1 1 d .
O14 O 0.53154(9) -0.43343(12) 0.29700(7) 0.0441(6) Uani 1 1 d .
O15 O 0.55547(10) -0.43327(15) 0.22805(7) 0.0623(7) Uani 1 1 d .
C16 C 0.65430(18) -0.3500(2) 0.26142(12) 0.0789(14) Uani 1 1 d .
H16 H 0.6444 -0.3632 0.2294 0.095 Uiso 1 1 calc R
C17 C 0.70545(19) -0.3097(3) 0.28080(13) 0.0870(16) Uani 1 1 d .
C18 C 0.72146(18) -0.2923(2) 0.32667(13) 0.0745(13) Uani 1 1 d .
H18 H 0.7566 -0.2644 0.3389 0.089 Uiso 1 1 calc R
O19 O 0.73964(18) -0.2903(3) 0.24848(13) 0.173(2) Uani 1 1 d .
C20 C 0.28986(19) 0.7500(2) 0.76585(13) 0.0826(15) Uani 1 1 d .
H20A H 0.2779 0.7074 0.7811 0.099 Uiso 1 1 calc R
H20B H 0.3183 0.7780 0.7903 0.099 Uiso 1 1 calc R
C21 C 0.32039(19) 0.7273(2) 0.73344(14) 0.0776(14) Uani 1 1 d .
C22 C 0.30461(17) 0.7477(2) 0.68849(13) 0.0710(13) Uani 1 1 d .
H22 H 0.2722 0.7803 0.6778 0.085 Uiso 1 1 calc R
C23 C 0.33622(14) 0.72070(19) 0.65764(11) 0.0481(9) Uani 1 1 d .
C24 C 0.31354(15) 0.73997(17) 0.60694(11) 0.0425(8) Uani 1 1 d .
O25 O 0.34748(10) 0.71949(12) 0.58094(7) 0.0491(6) Uani 1 1 d .
O26 O 0.26537(9) 0.77319(12) 0.59442(7) 0.0469(6) Uani 1 1 d .
C27 C 0.38424(13) 0.67380(16) 0.67311(10) 0.0371(7) Uani 1 1 d .
H27 H 0.4056 0.6563 0.6518 0.045 Uiso 1 1 calc R
C28 C 0.40124(13) 0.65225(17) 0.71955(10) 0.0393(8) Uani 1 1 d .
C29 C 0.36970(17) 0.6792(2) 0.75057(12) 0.0729(13) Uani 1 1 d .
H29 H 0.3809 0.6657 0.7825 0.088 Uiso 1 1 calc R
C30 C 0.44773(13) 0.59765(18) 0.73619(10) 0.0391(8) Uani 1 1 d .
O31 O 0.47769(9) 0.57751(12) 0.70780(7) 0.0444(6) Uani 1 1 d .
O32 O 0.45564(10) 0.57625(14) 0.77712(7) 0.0606(7) Uani 1 1 d .
O33 O 0.58836(9) 0.41935(11) 0.75174(7) 0.0419(5) Uani 1 1 d .
O34 O 0.56411(10) 0.41790(12) 0.82016(7) 0.0495(6) Uani 1 1 d .
C35 C 0.59382(13) 0.39667(17) 0.79215(10) 0.0384(8) Uani 1 1 d .
C36 C 0.63887(14) 0.33883(17) 0.80912(11) 0.0431(8) Uani 1 1 d .
C37 C 0.65266(14) 0.31749(17) 0.85522(10) 0.0422(8) Uani 1 1 d .
H37 H 0.6305 0.3363 0.8756 0.051 Uiso 1 1 calc R
C38 C 0.69848(15) 0.26904(18) 0.87174(11) 0.0465(9) Uani 1 1 d .
C39 C 0.71635(15) 0.25026(17) 0.92228(10) 0.0419(8) Uani 1 1 d .
O40 O 0.68593(10) 0.27641(12) 0.94734(7) 0.0458(6) Uani 1 1 d .
O41 O 0.76220(10) 0.20964(12) 0.93525(7) 0.0543(7) Uani 1 1 d .
C42 C 0.72697(17) 0.2368(2) 0.84127(12) 0.0600(11) Uani 1 1 d .
H42 H 0.7571 0.2016 0.8523 0.072 Uiso 1 1 calc R
C43 C 0.71146(18) 0.2560(2) 0.79438(13) 0.0675(12) Uani 1 1 d .
C44 C 0.66786(17) 0.30717(19) 0.77818(12) 0.0604(11) Uani 1 1 d .
H44 H 0.6577 0.3208 0.7463 0.073 Uiso 1 1 calc R
O45 O 0.74449(18) 0.2226(2) 0.76572(11) 0.0981(14) Uani 1 1 d .
C46 C 0.73062(16) 0.2407(2) 0.71984(11) 0.0594(11) Uani 1 1 d .
H46A H 0.7350 0.2931 0.7178 0.071 Uiso 1 1 calc R
H46B H 0.6874 0.2293 0.7063 0.071 Uiso 1 1 calc R
C47 C 0.76422(17) 0.2089(2) 0.69146(13) 0.0654(11) Uani 1 1 d .
C48 C 0.81121(16) 0.1649(2) 0.70933(11) 0.0566(10) Uani 1 1 d .
H48 H 0.8220 0.1540 0.7417 0.068 Uiso 1 1 calc R
C49 C 0.84373(14) 0.13564(17) 0.68019(11) 0.0421(8) Uani 1 1 d .
C50 C 0.89493(13) 0.08400(17) 0.70064(11) 0.0372(8) Uani 1 1 d .
O51 O 0.90283(9) 0.06760(12) 0.74248(7) 0.0453(6) Uani 1 1 d .
O52 O 0.92560(10) 0.06321(13) 0.67354(7) 0.0501(6) Uani 1 1 d .
C53 C 0.82955(13) 0.15125(16) 0.63317(10) 0.0402(8) Uani 1 1 d .
H53 H 0.8521 0.1309 0.6136 0.048 Uiso 1 1 calc R
C54 C 0.78238(14) 0.19669(16) 0.61537(10) 0.0408(8) Uani 1 1 d .
C55 C 0.74919(16) 0.2258(2) 0.64403(12) 0.0602(11) Uani 1 1 d .
H55 H 0.7164 0.2571 0.6314 0.072 Uiso 1 1 calc R
C56 C 0.76311(15) 0.21278(17) 0.56423(11) 0.0405(8) Uani 1 1 d .
O57 O 0.71736(10) 0.25037(12) 0.54996(8) 0.0553(7) Uani 1 1 d .
O58 O 0.79572(10) 0.18599(13) 0.53957(7) 0.0497(6) Uani 1 1 d .
O59 O 0.65329(10) 0.16441(11) 0.47858(9) 0.0576(7) Uani 1 1 d .
O60 O 0.73419(10) 0.11033(11) 0.46353(8) 0.0466(6) Uani 1 1 d .
C61 C 0.68225(14) 0.11095(18) 0.47227(11) 0.0423(8) Uani 1 1 d .
C62 C 0.65356(15) 0.04085(17) 0.47561(14) 0.0524(10) Uani 1 1 d .
C63 C 0.68566(14) -0.02320(17) 0.47434(12) 0.0439(8) Uani 1 1 d .
H63 H 0.7246 -0.0224 0.4685 0.053 Uiso 1 1 calc R
C64 C 0.65912(15) -0.08782(18) 0.48179(13) 0.0521(9) Uani 1 1 d .
C65 C 0.69242(15) -0.15591(17) 0.48367(11) 0.0416(8) Uani 1 1 d .
O66 O 0.74453(10) -0.15377(11) 0.47650(8) 0.0459(6) Uani 1 1 d .
O67 O 0.66683(10) -0.21028(11) 0.49464(9) 0.0521(6) Uani 1 1 d .
C68 C 0.60204(17) -0.0891(2) 0.48838(18) 0.0892(16) Uani 1 1 d .
H68 H 0.5826 -0.1329 0.4917 0.107 Uiso 1 1 calc R
C69 C 0.57304(19) -0.0232(2) 0.4900(3) 0.123(3) Uani 1 1 d .
C70 C 0.59753(17) 0.0387(2) 0.48336(19) 0.0906(16) Uani 1 1 d .
H70 H 0.5758 0.0818 0.4840 0.109 Uiso 1 1 calc R
C71 C 0.5157(2) -0.0298(3) 0.49775(19) 0.1058(18) Uiso 1 1 d .
H71A H 0.4906 -0.0574 0.4713 0.127 Uiso 1 1 d R
H71B H 0.5196 -0.0587 0.5263 0.127 Uiso 1 1 d R
O72 O 0.81914(10) 0.28844(12) 0.48003(8) 0.0541(6) Uani 1 1 d .
O73 O 0.73719(10) 0.34928(11) 0.48734(8) 0.0500(6) Uani 1 1 d .
C74 C 0.79136(16) 0.34297(18) 0.48543(11) 0.0467(9) Uani 1 1 d .
C75 C 0.88817(16) 0.4120(2) 0.49182(14) 0.0643(11) Uani 1 1 d .
H75 H 0.9072 0.3678 0.4889 0.077 Uiso 1 1 calc R
C76 C 0.82758(14) 0.41281(18) 0.49111(12) 0.0481(9) Uani 1 1 d .
C77 C 0.79977(15) 0.47662(16) 0.49408(12) 0.0428(8) Uani 1 1 d .
H77 H 0.7581 0.4779 0.4937 0.051 Uiso 1 1 calc R
C78 C 0.83251(15) 0.53932(18) 0.49760(12) 0.0495(9) Uani 1 1 d .
C79 C 0.80084(14) 0.60996(17) 0.49788(11) 0.0399(8) Uani 1 1 d .
O80 O 0.74654(10) 0.60716(11) 0.50022(8) 0.0489(6) Uani 1 1 d .
O81 O 0.83101(10) 0.66497(11) 0.49586(8) 0.0539(6) Uani 1 1 d .
C82 C 0.89277(16) 0.5389(2) 0.49875(14) 0.0619(11) Uani 1 1 d .
H82 H 0.9150 0.5822 0.5010 0.074 Uiso 1 1 calc R
C83 C 0.92083(16) 0.47263(19) 0.49656(16) 0.0639(11) Uani 1 1 d .
C84 C 0.98217(16) 0.4710(2) 0.49862(15) 0.063(5) Uiso 0.75 1 d P
H84A H 1.0019 0.4395 0.5249 0.076 Uiso 0.75 1 d PR
H84B H 0.9851 0.4467 0.4696 0.076 Uiso 0.75 1 d PR
O84' O 0.98407(16) 0.4658(2) 0.49587(15) 0.089(13) Uiso 0.25 1 d PR
O85 O 0.61627(10) -0.35770(13) 0.51421(9) 0.0638(7) Uani 1 1 d .
O86 O 0.87530(10) -0.19211(13) 0.47042(8) 0.0606(7) Uani 1 1 d .
O87 O 0.85745(11) 0.14754(14) 0.45549(10) 0.0756(8) Uani 1 1 d .
O88 O 0.60379(11) 0.31867(15) 0.49946(9) 0.0790(9) Uani 1 1 d .
O89 O 0.56770(11) 0.49986(12) 0.66045(8) 0.0572(7) Uani 1 1 d .
O90 O 0.47570(12) 0.49623(13) 0.86953(9) 0.0668(7) 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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O60 Cu1 O72 174.96(10) . .
O60 Cu1 O26 90.55(9) . 3_666
O72 Cu1 O26 90.41(10) . 3_666
O60 Cu1 O58 88.33(9) . .
O72 Cu1 O58 88.96(10) . .
O26 Cu1 O58 158.33(9) 3_666 .
O60 Cu1 O87 93.32(10) . .
O72 Cu1 O87 91.40(10) . .
O26 Cu1 O87 99.61(10) 3_666 .
O58 Cu1 O87 102.06(10) . .
O60 Cu1 Cu2 89.30(7) . .
O72 Cu1 Cu2 86.07(7) . .
O26 Cu1 Cu2 77.78(6) 3_666 .
O58 Cu1 Cu2 80.56(6) . .
O87 Cu1 Cu2 176.33(8) . .
O25 Cu2 O57 175.40(10) 3_666 .
O25 Cu2 O73 89.17(10) 3_666 .
O57 Cu2 O73 89.20(10) . .
O25 Cu2 O59 90.81(10) 3_666 .
O57 Cu2 O59 89.14(10) . .
O73 Cu2 O59 158.54(9) . .
O25 Cu2 O88 92.95(10) 3_666 .
O57 Cu2 O88 91.58(10) . .
O73 Cu2 O88 100.98(10) . .
O59 Cu2 O88 100.45(10) . .
O25 Cu2 Cu1 89.34(7) 3_666 .
O57 Cu2 Cu1 86.15(7) . .
O73 Cu2 Cu1 80.72(7) . .
O59 Cu2 Cu1 77.83(7) . .
O88 Cu2 Cu1 177.16(8) . .
O8 Cu3 O80 88.42(10) . 1_545
O8 Cu3 O67 90.40(10) . .
O80 Cu3 O67 165.69(9) 1_545 .
O8 Cu3 O41 169.71(9) . 2_646
O80 Cu3 O41 89.80(10) 1_545 2_646
O67 Cu3 O41 88.82(10) . 2_646
O8 Cu3 O85 96.58(9) . .
O80 Cu3 O85 98.74(9) 1_545 .
O67 Cu3 O85 95.56(9) . .
O41 Cu3 O85 93.71(9) 2_646 .
O8 Cu3 Cu4 86.39(6) . .
O80 Cu3 Cu4 84.41(6) 1_545 .
O67 Cu3 Cu4 81.28(6) . .
O41 Cu3 Cu4 83.35(6) 2_646 .
O85 Cu3 Cu4 175.70(7) . .
O66 Cu4 O81 169.76(9) . 1_545
O66 Cu4 O7 89.99(10) . .
O81 Cu4 O7 89.01(10) 1_545 .
O66 Cu4 O40 88.68(9) . 2_646
O81 Cu4 O40 89.91(10) 1_545 2_646
O7 Cu4 O40 166.44(9) . 2_646
O66 Cu4 O86 97.19(9) . .
O81 Cu4 O86 93.05(9) 1_545 .
O7 Cu4 O86 95.00(9) . .
O40 Cu4 O86 98.56(9) 2_646 .
O66 Cu4 Cu3 86.50(6) . .
O81 Cu4 Cu3 83.27(7) 1_545 .
O7 Cu4 Cu3 82.02(6) . .
O40 Cu4 Cu3 84.43(6) 2_646 .
O86 Cu4 Cu3 175.28(7) . .
O15 Cu5 O52 168.29(9) 3_656 2_656
O15 Cu5 O32 87.83(12) 3_656 .
O52 Cu5 O32 89.91(11) 2_656 .
O15 Cu5 O34 90.29(11) 3_656 .
O52 Cu5 O34 89.36(10) 2_656 .
O32 Cu5 O34 167.14(9) . .
O15 Cu5 O90 93.99(10) 3_656 .
O52 Cu5 O90 97.64(9) 2_656 .
O32 Cu5 O90 94.58(9) . .
O34 Cu5 O90 98.24(9) . .
O15 Cu5 Cu6 82.57(7) 3_656 .
O52 Cu5 Cu6 85.74(6) 2_656 .
O32 Cu5 Cu6 82.10(6) . .
O34 Cu5 Cu6 85.04(6) . .
O90 Cu5 Cu6 175.29(7) . .
O31 Cu6 O14 87.75(10) . 3_656
O31 Cu6 O51 89.59(9) . 2_656
O14 Cu6 O51 167.29(9) 3_656 2_656
O31 Cu6 O33 168.23(9) . .
O14 Cu6 O33 89.62(9) 3_656 .
O51 Cu6 O33 90.46(9) 2_656 .
O31 Cu6 O89 98.16(9) . .
O14 Cu6 O89 97.73(9) 3_656 .
O51 Cu6 O89 94.95(9) 2_656 .
O33 Cu6 O89 93.56(8) . .
O31 Cu6 Cu5 85.63(6) . .
O14 Cu6 Cu5 85.44(6) 3_656 .
O51 Cu6 Cu5 81.97(6) 2_656 .
O33 Cu6 Cu5 82.73(6) . .
O89 Cu6 Cu5 175.13(6) . .
C9 O7 Cu4 125.0(2) . .
C9 O8 Cu3 120.31(18) . .
O7 C9 O8 125.6(3) . .
O7 C9 C10 117.0(3) . .
O8 C9 C10 117.4(3) . .
C11 C10 C18 120.1(3) . .
C11 C10 C9 121.1(3) . .
C18 C10 C9 118.8(3) . .
C10 C11 C12 120.0(3) . .
C11 C12 C16 120.0(3) . .
C11 C12 C13 121.8(3) . .
C16 C12 C13 118.0(3) . .
O15 C13 O14 127.0(3) . .
O15 C13 C12 116.9(3) . .
O14 C13 C12 116.1(3) . .
C13 O14 Cu6 119.99(19) . 3_656
C13 O15 Cu5 124.8(2) . 3_656
C17 C16 C12 118.1(3) . .
C18 C17 C16 122.0(3) . .
C18 C17 O19 123.9(4) . .
C16 C17 O19 114.1(3) . .
C17 C18 C10 119.8(3) . .
C20 O19 C17 116.1(4) 4_665 .
O19 C20 C21 115.6(4) 4_566 .
C22 C21 C20 122.9(3) . .
C22 C21 C29 121.2(3) . .
C20 C21 C29 115.9(3) . .
C21 C22 C23 119.6(3) . .
C27 C23 C22 120.7(3) . .
C27 C23 C24 121.5(3) . .
C22 C23 C24 117.7(3) . .
O26 C24 O25 126.8(3) . .
O26 C24 C23 118.3(3) . .
O25 C24 C23 115.0(3) . .
C24 O25 Cu2 117.67(19) . 3_666
C24 O26 Cu1 128.2(2) . 3_666
C23 C27 C28 120.5(3) . .
C27 C28 C29 119.1(3) . .
C27 C28 C30 122.0(3) . .
C29 C28 C30 118.8(3) . .
C28 C29 C21 119.0(3) . .
O32 C30 O31 125.5(3) . .
O32 C30 C28 117.6(3) . .
O31 C30 C28 116.8(3) . .
C30 O31 Cu6 120.57(19) . .
C30 O32 Cu5 125.7(2) . .
C35 O33 Cu6 124.2(2) . .
C35 O34 Cu5 122.0(2) . .
O33 C35 O34 125.9(3) . .
O33 C35 C36 117.5(3) . .
O34 C35 C36 116.6(3) . .
C37 C36 C44 120.1(3) . .
C37 C36 C35 120.5(3) . .
C44 C36 C35 119.4(3) . .
C38 C37 C36 120.2(3) . .
C37 C38 C42 119.9(3) . .
C37 C38 C39 120.0(3) . .
C42 C38 C39 120.1(3) . .
O40 C39 O41 126.8(3) . .
O40 C39 C38 117.2(3) . .
O41 C39 C38 115.9(3) . .
C39 O40 Cu4 121.96(19) . 2_656
C39 O41 Cu3 122.4(2) . 2_656
C38 C42 C43 120.0(3) . .
C44 C43 C42 120.3(3) . .
C44 C43 O45 123.1(3) . .
C42 C43 O45 116.6(3) . .
C43 C44 C36 119.3(3) . .
C46 O45 C43 117.9(3) . .
O45 C46 C47 118.0(3) . .
C48 C47 C55 120.0(3) . .
C48 C47 C46 121.6(3) . .
C55 C47 C46 118.3(3) . .
C47 C48 C49 119.7(3) . .
C53 C49 C48 121.4(3) . .
C53 C49 C50 119.7(3) . .
C48 C49 C50 118.9(3) . .
O51 C50 O52 126.8(3) . .
O51 C50 C49 117.1(3) . .
O52 C50 C49 116.2(3) . .
C50 O51 Cu6 124.6(2) . 2_646
C50 O52 Cu5 120.87(19) . 2_646
C54 C53 C49 118.6(3) . .
C53 C54 C55 120.5(3) . .
C53 C54 C56 120.9(3) . .
C55 C54 C56 118.4(3) . .
C54 C55 C47 119.7(3) . .
O57 C56 O58 126.4(3) . .
O57 C56 C54 117.6(3) . .
O58 C56 C54 116.0(3) . .
C56 O57 Cu2 122.4(2) . .
C56 O58 Cu1 124.05(19) . .
C61 O59 Cu2 127.4(2) . .
C61 O60 Cu1 118.1(2) . .
O59 C61 O60 126.6(3) . .
O59 C61 C62 116.3(3) . .
O60 C61 C62 117.1(3) . .
C70 C62 C63 119.9(3) . .
C70 C62 C61 119.3(3) . .
C63 C62 C61 120.6(3) . .
C64 C63 C62 118.9(3) . .
C68 C64 C63 120.4(3) . .
C68 C64 C65 118.7(3) . .
C63 C64 C65 120.9(3) . .
O67 C65 O66 126.2(3) . .
O67 C65 C64 116.1(3) . .
O66 C65 C64 117.7(3) . .
C65 O66 Cu4 119.4(2) . .
C65 O67 Cu3 126.0(2) . .
C64 C68 C69 117.6(3) . .
C70 C69 C71 123.7(4) . .
C70 C69 C68 122.8(4) . .
C71 C69 C68 113.5(4) . .
C69 C70 C62 120.3(4) . .
C71 C71 C69 119.2(6) 3_656 .
C74 O72 Cu1 120.7(2) . .
C74 O73 Cu2 123.3(2) . .
O72 C74 O73 128.9(3) . .
O72 C74 C76 116.0(3) . .
O73 C74 C76 115.1(3) . .
C83 C75 C76 121.3(3) . .
C77 C76 C75 119.3(3) . .
C77 C76 C74 120.4(3) . .
C75 C76 C74 120.2(3) . .
C76 C77 C78 119.8(3) . .
C82 C78 C77 121.3(3) . .
C82 C78 C79 119.0(3) . .
C77 C78 C79 119.6(3) . .
O81 C79 O80 126.8(3) . .
O81 C79 C78 116.8(3) . .
O80 C79 C78 116.3(3) . .
C79 O80 Cu3 122.0(2) . 1_565
C79 O81 Cu4 122.4(2) . 1_565
C78 C82 C83 118.1(3) . .
C75 C83 C84 120.8(4) . .
C75 C83 C82 120.2(3) . .
C84 C83 C82 119.0(4) . .
C84 C84 C83 124.9(6) 3_766 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O60 1.911(2) .
Cu1 O72 1.923(2) .
Cu1 O26 2.0017(19) 3_666
Cu1 O58 2.006(2) .
Cu1 O87 2.167(2) .
Cu1 Cu2 2.6979(5) .
Cu2 O25 1.912(2) 3_666
Cu2 O57 1.918(2) .
Cu2 O73 1.989(2) .
Cu2 O59 2.018(2) .
Cu2 O88 2.172(2) .
Cu3 O8 1.942(2) .
Cu3 O80 1.942(2) 1_545
Cu3 O67 1.948(2) .
Cu3 O41 1.960(2) 2_646
Cu3 O85 2.239(2) .
Cu3 Cu4 2.6556(5) .
Cu4 O66 1.955(2) .
Cu4 O81 1.959(2) 1_545
Cu4 O7 1.960(2) .
Cu4 O40 1.965(2) 2_646
Cu4 O86 2.205(2) .
Cu5 O15 1.938(2) 3_656
Cu5 O52 1.942(2) 2_656
Cu5 O32 1.943(2) .
Cu5 O34 1.949(2) .
Cu5 O90 2.207(2) .
Cu5 Cu6 2.6551(5) .
Cu6 O31 1.953(2) .
Cu6 O14 1.956(2) 3_656
Cu6 O51 1.9609(19) 2_656
Cu6 O33 1.9659(19) .
Cu6 O89 2.186(2) .
O7 C9 1.267(3) .
O8 C9 1.282(4) .
C9 C10 1.480(4) .
C10 C11 1.372(4) .
C10 C18 1.386(4) .
C11 C12 1.394(4) .
C12 C16 1.398(5) .
C12 C13 1.493(4) .
C13 O15 1.246(3) .
C13 O14 1.267(3) .
O14 Cu6 1.956(2) 3_656
O15 Cu5 1.938(2) 3_656
C16 C17 1.387(5) .
C17 C18 1.356(5) .
C17 O19 1.431(5) .
O19 C20 1.360(5) 4_665
C20 O19 1.360(5) 4_566
C20 C21 1.392(5) .
C21 C22 1.345(5) .
C21 C29 1.431(5) .
C22 C23 1.398(4) .
C23 C27 1.389(4) .
C23 C24 1.504(4) .
C24 O26 1.236(4) .
C24 O25 1.285(4) .
O25 Cu2 1.912(2) 3_666
O26 Cu1 2.0016(19) 3_666
C27 C28 1.392(4) .
C28 C29 1.401(4) .
C28 C30 1.467(4) .
C30 O32 1.247(3) .
C30 O31 1.272(3) .
O33 C35 1.248(3) .
O34 C35 1.265(3) .
C35 C36 1.491(4) .
C36 C37 1.381(4) .
C36 C44 1.395(4) .
C37 C38 1.378(4) .
C38 C42 1.381(4) .
C38 C39 1.492(4) .
C39 O40 1.242(4) .
C39 O41 1.272(4) .
O40 Cu4 1.965(2) 2_656
O41 Cu3 1.961(2) 2_656
C42 C43 1.392(5) .
C43 C44 1.378(5) .
C43 O45 1.419(4) .
O45 C46 1.359(4) .
C46 C47 1.409(4) .
C47 C48 1.350(4) .
C47 C55 1.397(5) .
C48 C49 1.389(4) .
C49 C53 1.380(4) .
C49 C50 1.520(4) .
C50 O51 1.246(3) .
C50 O52 1.257(3) .
O51 Cu6 1.9609(19) 2_646
O52 Cu5 1.942(2) 2_646
C53 C54 1.369(4) .
C54 C55 1.388(4) .
C54 C56 1.498(4) .
C56 O57 1.242(4) .
C56 O58 1.274(4) .
O59 C61 1.241(4) .
O60 C61 1.279(3) .
C61 C62 1.483(4) .
C62 C70 1.359(5) .
C62 C63 1.412(4) .
C63 C64 1.397(4) .
C64 C68 1.368(4) .
C64 C65 1.480(4) .
C65 O67 1.259(4) .
C65 O66 1.263(4) .
C68 C69 1.409(5) .
C69 C70 1.325(5) .
C69 C71 1.393(6) .
C71 C71 1.354(9) 3_656
O72 C74 1.235(4) .
O73 C74 1.260(4) .
C74 C76 1.535(5) .
C75 C83 1.347(5) .
C75 C76 1.380(4) .
C76 C77 1.368(4) .
C77 C78 1.383(4) .
C78 C82 1.369(4) .
C78 C79 1.510(4) .
C79 O81 1.250(4) .
C79 O80 1.262(3) .
O80 Cu3 1.942(2) 1_565
O81 Cu4 1.959(2) 1_565
C82 C83 1.408(5) .
C83 C84 1.388(5) .
C83 O84' 1.457(5) .
C84 C84 1.350(7) 3_766
C84 O84' 1.401(7) 3_766
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 -0.002 -0.017 -0.001 8092 4218 ' '
