#------------------------------------------------------------------------------
#$Date: 2021-11-24 12:00:20 +0200 (Wed, 24 Nov 2021) $
#$Revision: 270856 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/53/1565395.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_1565395
loop_
_publ_author_name
'Dong, Mengwei'
'Lu, Lu'
'Tan, Xueyan'
'An, Baichao'
'Singh, Ayushi'
'Alowais, Ahmad'
'Alarifi, Abdullah'
'Kumar, Abhinav'
'Muddassir, Mohd.'
_publ_section_title
;
 Syntheses and photocatalytic properties of two new d10- and d9-based 2D
 coordination polymers
;
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              119334
_journal_paper_doi               10.1016/j.ica.2019.119334
_journal_volume                  502
_journal_year                    2020
_chemical_formula_moiety         'C100 H68 Cu4 N8 O20'
_chemical_formula_sum            'C100 H68 Cu4 N8 O20'
_chemical_formula_weight         1955.78
_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
_cell_angle_alpha                90
_cell_angle_beta                 108.80(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.443(5)
_cell_length_b                   27.216(2)
_cell_length_c                   24.311(8)
_cell_measurement_reflns_used    1772
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.41
_cell_measurement_theta_min      2.29
_cell_volume                     9046(5)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_diffrn_ambient_temperature      173.15
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0553
_diffrn_reflns_av_unetI/netI     0.0710
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            44067
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        25.008
_diffrn_reflns_theta_max         25.008
_diffrn_reflns_theta_min         3.334
_exptl_absorpt_coefficient_mu    1.005
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            blue
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.436
_exptl_crystal_description       block
_exptl_crystal_F_000             4000
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.813
_refine_diff_density_min         -0.551
_refine_diff_density_rms         0.091
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1189
_refine_ls_number_reflns         15738
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.1082
_refine_ls_R_factor_gt           0.0622
_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)+(0.0766P)²+5.4506P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1572
_refine_ls_wR_factor_ref         0.1931
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8817
_reflns_number_total             15738
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ICA-2020-502-119334.cif
_cod_data_source_block           ww_sq
_cod_database_code               1565395
_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.
;
_shelx_estimated_absorpt_t_max   0.906
_shelx_estimated_absorpt_t_min   0.817
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B), C22(H22A,H22B), C69(H69A,H69B), C82(H82A,H82B)
2.b Aromatic/amide H refined with riding coordinates:
 C0AA(H0AA), C2AA(H2AA), C3(H3), C5(H5), C7(H7), C11(H11), C12(H12), C14(H14),
 C15(H15), C17(H17), C18(H18), C20(H20), C21(H21), C24(H24), C26(H26), C28(H28),
  C31(H31), C32(H32), C33(H33), C34(H34), C37(H37), C38(H38), C39(H39),
 C40(H40), C41(H41), C42(H42), C43(H43), C44(H44), C47(H47), C48(H48), C49(H49),
  C50(H50), C51(H51), C52(H52), C53(H53), C54(H54), C57(H57), C58(H58),
 C59(H59), C60(H60), C63(H63), C65(H65), C67(H67), C71(H71), C72(H72), C74(H74),
  C75(H75), C77(H77), C78(H78), C80(H80), C81(H81), C84(H84), C86(H86),
 C88(H88), C102(H102), C163(H163), C168(H168), C173(H173), C175(H175),
 C299(H299)
;
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
Cu2 Cu 0.82945(4) 0.10418(2) 0.62929(2) 0.02565(17) Uani 1 1 d . . . . .
Cu3 Cu 0.67699(5) -0.13850(2) 0.37422(2) 0.02591(17) Uani 1 1 d . . . . .
Cu1 Cu -0.18280(5) -0.10956(2) 1.11621(2) 0.02725(17) Uani 1 1 d . . . . .
Cu4 Cu 0.67626(5) 0.35239(2) 0.38026(2) 0.02884(18) Uani 1 1 d . . . . .
O1 O -0.0550(3) -0.11111(12) 1.06032(14) 0.0387(9) Uani 1 1 d . . . . .
O2 O -0.1953(3) -0.15034(12) 1.04863(13) 0.0337(8) Uani 1 1 d . . . . .
O3 O -0.2721(3) -0.30131(12) 0.92009(14) 0.0358(9) Uani 1 1 d . . . . .
O4 O -0.1544(3) -0.32827(12) 0.88812(14) 0.0368(9) Uani 1 1 d . . . . .
O5 O 0.0475(3) -0.18168(13) 0.89080(19) 0.0612(13) Uani 1 1 d . . . . .
O6 O 0.4214(3) -0.06127(12) 0.58391(14) 0.0382(9) Uani 1 1 d . . . . .
O7 O 0.5473(3) -0.13597(13) 0.42704(15) 0.0407(9) Uani 1 1 d . . . . .
O8 O 0.6885(3) -0.09849(11) 0.44178(13) 0.0299(8) Uani 1 1 d . . . A 1
O9 O 0.6679(3) 0.07100(12) 0.61475(14) 0.0329(8) Uani 1 1 d . . . B 1
O10 O 0.7883(2) 0.04019(12) 0.58884(13) 0.0306(8) Uani 1 1 d . . . C 1
O11 O 0.8107(3) 0.14268(11) 0.55922(13) 0.0326(8) Uani 1 1 d . . . . .
O12 O 0.9570(3) 0.10884(13) 0.57673(15) 0.0406(9) Uani 1 1 d . . . . .
O13 O 0.7195(3) 0.28878(12) 0.42089(14) 0.0361(9) Uani 1 1 d . . . . .
O14 O 0.8421(3) 0.32093(11) 0.39705(14) 0.0351(9) Uani 1 1 d . . . . .
O15 O 1.0768(3) 0.18293(12) 0.41720(15) 0.0417(10) Uani 1 1 d . . . . .
O16 O 1.4548(3) 0.07240(14) 0.10780(18) 0.0580(12) Uani 1 1 d . . . . .
O17 O 1.6443(3) -0.07799(12) 0.09936(13) 0.0360(9) Uani 1 1 d . . . . .
O18 O 1.7650(3) -0.05015(12) 0.07034(14) 0.0354(8) Uani 1 1 d . . . . .
O19 O 1.5524(3) 0.14424(13) -0.06332(16) 0.0440(10) Uani 1 1 d . . . . .
O20 O 1.6957(3) 0.10887(11) -0.04915(14) 0.0361(9) Uani 1 1 d . . . . .
N1 N -0.1444(3) -0.16798(14) 1.16943(16) 0.0275(9) Uani 1 1 d . . . . .
N2 N -0.1554(3) -0.07522(13) 1.19270(16) 0.0294(10) Uani 1 1 d . . . . .
N3 N 0.8770(3) 0.07436(13) 0.70949(16) 0.0271(9) Uani 1 1 d . . . . .
N4 N 0.8412(3) 0.16496(14) 0.67677(16) 0.0318(10) Uani 1 1 d . . . . .
N5 N 0.6396(3) -0.08022(13) 0.32134(15) 0.0245(9) Uani 1 1 d . . . . .
N6 N 0.6474(3) -0.17257(13) 0.29738(16) 0.0291(10) Uani 1 1 d . . . . .
N7 N 0.6299(3) 0.32236(15) 0.30070(17) 0.0333(10) Uani 1 1 d . . . . .
N8 N 0.6619(3) 0.41339(14) 0.33229(16) 0.0313(10) Uani 1 1 d . . . . .
C0AA C -0.0879(5) -0.24193(17) 1.2528(2) 0.0422(14) Uani 1 1 d . . . . .
H0AA H -0.0688 -0.2673 1.2811 0.051 Uiso 1 1 calc R . . . .
C1 C -0.1161(4) -0.14265(17) 1.03526(19) 0.0290(12) Uani 1 1 d . . . . .
C2AA C -0.1371(4) -0.03758(18) 1.3014(2) 0.0395(13) Uani 1 1 d . . . . .
H2AA H -0.1317 -0.0246 1.3385 0.047 Uiso 1 1 calc R . . . .
C2 C -0.1022(4) -0.17475(16) 0.98854(18) 0.0250(11) Uani 1 1 d . . . . .
C3 C -0.1548(4) -0.21807(16) 0.97247(17) 0.0238(11) Uani 1 1 d . . . . .
H3 H -0.2050 -0.2261 0.9883 0.029 Uiso 1 1 calc R . . . .
C4 C -0.1337(4) -0.24977(16) 0.93297(18) 0.0260(11) Uani 1 1 d . . . . .
C5 C -0.0624(4) -0.23659(17) 0.90929(19) 0.0309(12) Uani 1 1 d . . . . .
H5 H -0.0459 -0.2586 0.8836 0.037 Uiso 1 1 calc R . . . .
C6 C -0.0148(4) -0.19230(19) 0.9222(2) 0.0405(14) Uani 1 1 d . . . . .
C7AA C -0.1346(4) -0.10523(15) 1.23944(18) 0.0231(11) Uani 1 1 d . . . . .
C7 C -0.0326(4) -0.16122(19) 0.9629(2) 0.0365(13) Uani 1 1 d . . . . .
H7 H 0.0022 -0.1312 0.9732 0.044 Uiso 1 1 calc R . . . .
C8 C -0.1881(4) -0.29726(17) 0.91339(18) 0.0291(12) Uani 1 1 d . . . . .
C9 C 0.0821(5) -0.1314(2) 0.8917(3) 0.0589(18) Uani 1 1 d . . . . .
H9A H 0.1356 -0.1249 0.9284 0.071 Uiso 1 1 calc R . . . .
H9B H 0.0283 -0.1080 0.8886 0.071 Uiso 1 1 calc R . . . .
C10 C 0.1191(5) -0.1258(2) 0.8401(2) 0.0463(15) Uani 1 1 d . . . . .
C11 C 0.2142(5) -0.1171(2) 0.8461(2) 0.0481(15) Uani 1 1 d . . . . .
H11 H 0.2595 -0.1118 0.8838 0.058 Uiso 1 1 calc R . . . .
C12 C 0.2468(5) -0.11579(19) 0.7987(2) 0.0415(14) Uani 1 1 d . . . . .
H12 H 0.3143 -0.1107 0.8043 0.050 Uiso 1 1 calc R . . . .
C13 C 0.1812(4) -0.12189(17) 0.7421(2) 0.0348(12) Uani 1 1 d . . . . .
C14 C 0.0833(4) -0.12955(18) 0.7356(2) 0.0395(13) Uani 1 1 d . . . . .
H14 H 0.0374 -0.1334 0.6978 0.047 Uiso 1 1 calc R . . . .
C15 C 0.0517(4) -0.13168(19) 0.7836(3) 0.0443(14) Uani 1 1 d . . . . .
H15 H -0.0155 -0.1371 0.7785 0.053 Uiso 1 1 calc R . . . .
C16 C 0.2159(4) -0.11873(18) 0.6907(2) 0.0334(12) Uani 1 1 d . . . . .
C17 C 0.2984(4) -0.14435(19) 0.6902(2) 0.0436(14) Uani 1 1 d . . . . .
H17 H 0.3299 -0.1658 0.7215 0.052 Uiso 1 1 calc R . . . .
C18 C 0.3351(5) -0.1391(2) 0.6453(2) 0.0437(14) Uani 1 1 d . . . . .
H18 H 0.3900 -0.1583 0.6451 0.052 Uiso 1 1 calc R . . . .
C19 C 0.2948(4) -0.10676(19) 0.6003(2) 0.0390(13) Uani 1 1 d . . . . .
C20 C 0.2114(4) -0.08285(19) 0.5991(2) 0.0385(13) Uani 1 1 d . . . . .
H20 H 0.1800 -0.0619 0.5672 0.046 Uiso 1 1 calc R . . . .
C21 C 0.1713(4) -0.08848(19) 0.6435(2) 0.0390(13) Uani 1 1 d . . . . .
H21 H 0.1129 -0.0715 0.6417 0.047 Uiso 1 1 calc R . . . .
C22 C 0.3465(5) -0.0975(2) 0.5565(2) 0.0495(16) Uani 1 1 d . . . . .
H22A H 0.3764 -0.1281 0.5480 0.059 Uiso 1 1 calc R . . . .
H22B H 0.3004 -0.0846 0.5198 0.059 Uiso 1 1 calc R . . . .
C23 C 0.4974(4) -0.05485(17) 0.5617(2) 0.0286(11) Uani 1 1 d . . . . .
C24 C 0.5136(4) -0.08320(17) 0.51885(19) 0.0289(11) Uani 1 1 d . . . . .
H24 H 0.4697 -0.1091 0.5015 0.035 Uiso 1 1 calc R . . . .
C25 C 0.5939(4) -0.07398(16) 0.50101(18) 0.0254(11) Uani 1 1 d . . . . .
C26 C 0.6582(4) -0.03635(16) 0.52596(18) 0.0249(11) Uani 1 1 d . . . . .
H26 H 0.7148 -0.0310 0.5149 0.030 Uiso 1 1 calc R . . . .
C27 C 0.6391(3) -0.00672(17) 0.56701(18) 0.0251(11) Uani 1 1 d . . . . .
C28 C 0.5592(4) -0.01570(16) 0.58543(19) 0.0265(11) Uani 1 1 d . . . . .
H28 H 0.5468 0.0047 0.6140 0.032 Uiso 1 1 calc R . . . .
C29 C 0.6095(4) -0.10522(16) 0.45348(19) 0.0264(11) Uani 1 1 d . . . . .
C30 C 0.7000(4) 0.03740(16) 0.59157(18) 0.0238(10) Uani 1 1 d . . . . .
C31 C 0.6585(4) -0.22127(18) 0.2899(2) 0.0427(14) Uani 1 1 d . . . . .
H31 H 0.6729 -0.2425 0.3226 0.051 Uiso 1 1 calc R . . . .
C32 C 0.6498(5) -0.24091(19) 0.2365(2) 0.0525(17) Uani 1 1 d . . . . .
H32 H 0.6588 -0.2751 0.2325 0.063 Uiso 1 1 calc R . . . .
C33 C 0.6275(4) -0.21005(19) 0.1882(2) 0.0437(14) Uani 1 1 d . . . . .
H33 H 0.6198 -0.2232 0.1508 0.052 Uiso 1 1 calc R . . . .
C34 C 0.6167(4) -0.16019(17) 0.1950(2) 0.0315(12) Uani 1 1 d . . . . .
H34 H 0.6026 -0.1384 0.1628 0.038 Uiso 1 1 calc R . . . .
C35 C 0.6272(4) -0.14305(16) 0.25049(19) 0.0248(11) Uani 1 1 d . . . . .
C36 C 0.6189(4) -0.09025(16) 0.26364(19) 0.0250(10) Uani 1 1 d . . . . .
C37 C 0.5913(4) -0.05415(17) 0.22189(19) 0.0342(13) Uani 1 1 d . . . . .
H37 H 0.5768 -0.0619 0.1819 0.041 Uiso 1 1 calc R . . . .
C38 C 0.5852(4) -0.00581(18) 0.2396(2) 0.0419(14) Uani 1 1 d . . . . .
H38 H 0.5669 0.0199 0.2118 0.050 Uiso 1 1 calc R . . . .
C39 C 0.6060(4) 0.00414(18) 0.2978(2) 0.0401(14) Uani 1 1 d . . . . .
H39 H 0.6002 0.0367 0.3104 0.048 Uiso 1 1 calc R . . . .
C40 C 0.6349(4) -0.03309(16) 0.3373(2) 0.0336(12) Uani 1 1 d . . . . .
H40 H 0.6524 -0.0255 0.3775 0.040 Uiso 1 1 calc R . . . .
C41 C 0.8990(4) 0.02694(18) 0.7221(2) 0.0406(13) Uani 1 1 d . . . . .
H41 H 0.8958 0.0047 0.6914 0.049 Uiso 1 1 calc R . . . .
C42 C 0.9262(5) 0.0096(2) 0.7787(2) 0.0542(17) Uani 1 1 d . . . . .
H42 H 0.9419 -0.0241 0.7868 0.065 Uiso 1 1 calc R . . . .
C43 C 0.9300(5) 0.0418(2) 0.8228(2) 0.0484(15) Uani 1 1 d . . . . .
H43 H 0.9483 0.0307 0.8619 0.058 Uiso 1 1 calc R . . . .
C44 C 0.9071(4) 0.09020(19) 0.8098(2) 0.0349(12) Uani 1 1 d . . . . .
H44 H 0.9082 0.1128 0.8398 0.042 Uiso 1 1 calc R . . . .
C45 C 0.8824(4) 0.10584(17) 0.75292(19) 0.0262(11) Uani 1 1 d . . . . .
C46 C 0.8614(4) 0.15746(18) 0.7346(2) 0.0316(12) Uani 1 1 d . . . . .
C47 C 0.8611(4) 0.19564(19) 0.7724(2) 0.0405(14) Uani 1 1 d . . . . .
H47 H 0.8756 0.1897 0.8128 0.049 Uiso 1 1 calc R . . . .
C48 C 0.8395(5) 0.2423(2) 0.7500(3) 0.0532(16) Uani 1 1 d . . . . .
H48 H 0.8389 0.2691 0.7749 0.064 Uiso 1 1 calc R . . . .
C49 C 0.8186(5) 0.2500(2) 0.6908(3) 0.0569(17) Uani 1 1 d . . . . .
H49 H 0.8028 0.2819 0.6747 0.068 Uiso 1 1 calc R . . . .
C50 C 0.8211(5) 0.21054(19) 0.6558(2) 0.0497(16) Uani 1 1 d . . . . .
H50 H 0.8081 0.2159 0.6154 0.060 Uiso 1 1 calc R . . . .
C51 C 0.6798(4) 0.45956(18) 0.3523(2) 0.0420(14) Uani 1 1 d . . . . .
H51 H 0.6926 0.4653 0.3927 0.050 Uiso 1 1 calc R . . . .
C52 C 0.6805(5) 0.4992(2) 0.3167(2) 0.0560(17) Uani 1 1 d . . . . .
H52 H 0.6935 0.5315 0.3322 0.067 Uiso 1 1 calc R . . . .
C53 C 0.6621(5) 0.4906(2) 0.2584(3) 0.0566(17) Uani 1 1 d . . . . .
H53 H 0.6626 0.5171 0.2330 0.068 Uiso 1 1 calc R . . . .
C54 C 0.6426(4) 0.4432(2) 0.2368(2) 0.0407(14) Uani 1 1 d . . . . .
H54 H 0.6292 0.4370 0.1965 0.049 Uiso 1 1 calc R . . . .
C55 C 0.6431(4) 0.40564(18) 0.2741(2) 0.0311(12) Uani 1 1 d . . . . .
C56 C 0.6237(4) 0.35361(18) 0.2570(2) 0.0315(12) Uani 1 1 d . . . . .
C57 C 0.5982(4) 0.3381(2) 0.1994(2) 0.0418(14) Uani 1 1 d . . . . .
H57 H 0.5959 0.3609 0.1694 0.050 Uiso 1 1 calc R . . . .
C58 C 0.5762(5) 0.2891(2) 0.1866(3) 0.0602(18) Uani 1 1 d . . . . .
H58 H 0.5596 0.2775 0.1478 0.072 Uiso 1 1 calc R . . . .
C59 C 0.5789(5) 0.2579(2) 0.2310(3) 0.0601(18) Uani 1 1 d . . . . .
H59 H 0.5615 0.2244 0.2231 0.072 Uiso 1 1 calc R . . . .
C60 C 0.6067(5) 0.27505(19) 0.2873(2) 0.0483(15) Uani 1 1 d . . . . .
H60 H 0.6097 0.2526 0.3177 0.058 Uiso 1 1 calc R . . . .
C61 C 0.8923(4) 0.13803(17) 0.54878(19) 0.0296(12) Uani 1 1 d . . . . .
C62 C 0.9078(4) 0.17012(16) 0.50258(18) 0.0234(10) Uani 1 1 d . . . . .
C63 C 0.9865(4) 0.16037(17) 0.48312(19) 0.0307(12) Uani 1 1 d . . . . .
H63 H 1.0283 0.1332 0.4984 0.037 Uiso 1 1 calc R . . . .
C64 C 1.0040(4) 0.19046(17) 0.4412(2) 0.0305(12) Uani 1 1 d . . . . .
C65 C 0.9451(4) 0.23104(16) 0.42101(18) 0.0259(11) Uani 1 1 d . . . . .
H65 H 0.9584 0.2522 0.3934 0.031 Uiso 1 1 calc R . . . .
C66 C 0.8661(4) 0.24136(16) 0.44057(18) 0.0259(11) Uani 1 1 d . . . . .
C67 C 0.8458(4) 0.20981(16) 0.48033(18) 0.0249(11) Uani 1 1 d . . . . .
H67 H 0.7902 0.2153 0.4922 0.030 Uiso 1 1 calc R . . . .
C68 C 0.8079(4) 0.28686(18) 0.4191(2) 0.0314(12) Uani 1 1 d . . . . .
C69 C 1.1476(5) 0.1440(2) 0.4413(2) 0.0478(16) Uani 1 1 d . . . . .
H69A H 1.1144 0.1133 0.4464 0.057 Uiso 1 1 calc R . . . .
H69B H 1.1943 0.1539 0.4794 0.057 Uiso 1 1 calc R . . . .
C70 C 1.1992(4) 0.13719(18) 0.3970(2) 0.0391(13) Uani 1 1 d . . . . .
C71 C 1.1596(4) 0.10615(18) 0.3509(2) 0.0417(14) Uani 1 1 d . . . . .
H71 H 1.1043 0.0867 0.3496 0.050 Uiso 1 1 calc R . . . .
C72 C 1.1993(4) 0.10279(17) 0.3063(2) 0.0401(13) Uani 1 1 d . . . . .
H72 H 1.1696 0.0817 0.2744 0.048 Uiso 1 1 calc R . . . .
C73 C 1.2803(4) 0.12920(18) 0.3073(2) 0.0350(13) Uani 1 1 d . . . . .
C74 C 1.3264(4) 0.1579(2) 0.3560(2) 0.0428(14) Uani 1 1 d . . . . .
H74 H 1.3862 0.1741 0.3591 0.051 Uiso 1 1 calc R . . . .
C75 C 1.2838(4) 0.1628(2) 0.4007(2) 0.0429(14) Uani 1 1 d . . . . .
H75 H 1.3131 0.1836 0.4330 0.051 Uiso 1 1 calc R . . . .
C76 C 1.3177(4) 0.12858(17) 0.2565(2) 0.0361(12) Uani 1 1 d . . . . .
C77 C 1.4167(4) 0.12098(19) 0.2640(2) 0.0416(13) Uani 1 1 d . . . . .
H77 H 1.4617 0.1163 0.3019 0.050 Uiso 1 1 calc R . . . .
C78 C 1.4495(4) 0.12027(19) 0.2162(2) 0.0443(14) Uani 1 1 d . . . . .
H78 H 1.5171 0.1156 0.2217 0.053 Uiso 1 1 calc R . . . .
C79 C 1.3842(5) 0.1263(2) 0.1603(3) 0.0457(15) Uani 1 1 d . . . . .
C80 C 1.2876(5) 0.1341(2) 0.1529(3) 0.0549(18) Uani 1 1 d . . . . .
H80 H 1.2427 0.1391 0.1150 0.066 Uiso 1 1 calc R . . . .
C81 C 1.2545(5) 0.1345(2) 0.2010(2) 0.0494(16) Uani 1 1 d . . . . .
H81 H 1.1868 0.1391 0.1951 0.059 Uiso 1 1 calc R . . . .
C82 C 1.4205(5) 0.1224(2) 0.1082(3) 0.0622(19) Uani 1 1 d . . . . .
H82A H 1.3668 0.1295 0.0718 0.075 Uiso 1 1 calc R . . . .
H82B H 1.4743 0.1460 0.1119 0.075 Uiso 1 1 calc R . . . .
C83 C 1.5145(4) 0.06228(19) 0.0749(2) 0.0382(13) Uani 1 1 d . . . . .
C84 C 1.5575(4) 0.01595(18) 0.0848(2) 0.0338(13) Uani 1 1 d . . . . .
H84 H 1.5392 -0.0068 0.1090 0.041 Uiso 1 1 calc R . . . .
C85 C 1.6278(4) 0.00299(17) 0.05885(18) 0.0290(11) Uani 1 1 d . . . . .
C86 C 1.6491(4) 0.03620(17) 0.02138(18) 0.0304(12) Uani 1 1 d . . . . .
H86 H 1.6983 0.0283 0.0047 0.037 Uiso 1 1 calc R . . . .
C87 C 1.6003(4) 0.08057(18) 0.00785(19) 0.0299(11) Uani 1 1 d . . . . .
C88 C 1.5321(4) 0.09435(19) 0.0353(2) 0.0390(13) Uani 1 1 d . . . . .
H88 H 1.4989 0.1250 0.0268 0.047 Uiso 1 1 calc R . . . .
C89 C 1.6801(4) -0.04546(18) 0.07676(19) 0.0313(12) Uani 1 1 d . . . . .
C90 C 1.6155(4) 0.11353(18) -0.0374(2) 0.0320(12) Uani 1 1 d . . . . .
C102 C -0.1246(4) -0.08752(17) 1.29457(19) 0.0294(11) Uani 1 1 d . . . . .
H102 H -0.1095 -0.1091 1.3270 0.035 Uiso 1 1 calc R . . . .
C163 C -0.1372(4) -0.21495(17) 1.1538(2) 0.0346(13) Uani 1 1 d . . . . .
H163 H -0.1530 -0.2228 1.1138 0.042 Uiso 1 1 calc R . . . .
C168 C -0.1571(5) -0.00738(18) 1.2544(2) 0.0455(15) Uani 1 1 d . . . . .
H168 H -0.1650 0.0269 1.2587 0.055 Uiso 1 1 calc R . . . .
C173 C -0.0967(4) -0.19383(17) 1.2687(2) 0.0360(13) Uani 1 1 d . . . . .
H173 H -0.0842 -0.1858 1.3085 0.043 Uiso 1 1 calc R . . . .
C175 C -0.1076(4) -0.25201(17) 1.1947(2) 0.0399(13) Uani 1 1 d . . . . .
H175 H -0.1007 -0.2846 1.1825 0.048 Uiso 1 1 calc R . . . .
C275 C -0.1237(4) -0.15742(17) 1.22720(19) 0.0272(11) Uani 1 1 d . . . . .
C299 C -0.1658(4) -0.02684(18) 1.2001(2) 0.0422(14) Uani 1 1 d . . . . .
H299 H -0.1794 -0.0055 1.1675 0.051 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 0.0033 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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
O10 Cu2 O9 58.81(12) . .
O10 Cu2 N3 94.58(14) . .
O11 Cu2 O9 102.57(14) . .
O11 Cu2 O10 95.93(13) . .
O11 Cu2 N3 166.45(16) . .
O11 Cu2 N4 91.26(14) . .
N3 Cu2 O9 90.18(14) . .
N4 Cu2 O9 107.02(15) . .
N4 Cu2 O10 165.22(15) . .
N4 Cu2 N3 80.52(15) . .
O3 Cu3 N5 171.33(14) 4_655 .
O3 Cu3 N6 94.07(15) 4_655 .
O8 Cu3 O3 94.17(13) . 4_655
O8 Cu3 N5 91.77(13) . .
O8 Cu3 N6 170.68(15) . .
N5 Cu3 N6 80.54(15) . .
O2 Cu1 O18 94.35(14) . 1_356
O2 Cu1 N1 91.35(14) . .
O2 Cu1 N2 171.28(15) . .
O18 Cu1 N1 171.21(14) 1_356 .
O18 Cu1 N2 93.88(14) 1_356 .
N2 Cu1 N1 80.84(15) . .
O13 Cu4 N7 94.47(15) . .
O13 Cu4 N8 165.36(15) . .
O20 Cu4 O13 95.74(14) 4_466 .
O20 Cu4 N7 167.09(16) 4_466 .
O20 Cu4 N8 91.31(14) 4_466 .
N8 Cu4 N7 80.58(16) . .
C1 O2 Cu1 105.6(3) . .
C8 O3 Cu3 101.2(3) . 4_456
C6 O5 C9 118.0(4) . .
C23 O6 C22 118.3(4) . .
C29 O8 Cu3 105.7(3) . .
C30 O9 Cu2 81.8(3) . .
C30 O10 Cu2 99.6(3) . .
C61 O11 Cu2 104.0(3) . .
C68 O13 Cu4 100.0(3) . .
C64 O15 C69 118.1(3) . .
C83 O16 C82 118.1(4) . .
C89 O18 Cu1 102.6(3) . 1_754
C90 O20 Cu4 104.9(3) . 4_665
C163 N1 Cu1 126.8(3) . .
C163 N1 C275 118.5(4) . .
C275 N1 Cu1 114.7(3) . .
C7AA N2 Cu1 115.0(3) . .
C299 N2 Cu1 125.7(3) . .
C299 N2 C7AA 118.9(4) . .
C41 N3 Cu2 126.1(3) . .
C41 N3 C45 119.0(4) . .
C45 N3 Cu2 114.8(3) . .
C46 N4 Cu2 115.2(3) . .
C50 N4 Cu2 125.6(3) . .
C50 N4 C46 118.8(4) . .
C36 N5 Cu3 115.2(3) . .
C40 N5 Cu3 126.6(3) . .
C40 N5 C36 118.2(4) . .
C31 N6 Cu3 125.4(3) . .
C35 N6 Cu3 115.8(3) . .
C35 N6 C31 118.2(4) . .
C56 N7 Cu4 114.9(3) . .
C56 N7 C60 117.9(4) . .
C60 N7 Cu4 127.2(4) . .
C51 N8 Cu4 126.4(3) . .
C51 N8 C55 118.1(4) . .
C55 N8 Cu4 115.1(3) . .
C173 C0AA H0AA 121.0 . .
C175 C0AA H0AA 121.0 . .
C175 C0AA C173 118.0(4) . .
O1 C1 O2 122.1(4) . .
O1 C1 C2 121.9(5) . .
O2 C1 C2 116.0(4) . .
C102 C2AA H2AA 120.3 . .
C168 C2AA H2AA 120.3 . .
C168 C2AA C102 119.5(4) . .
C3 C2 C1 121.0(4) . .
C3 C2 C7 120.5(4) . .
C7 C2 C1 118.5(4) . .
C2 C3 H3 120.1 . .
C2 C3 C4 119.8(4) . .
C4 C3 H3 120.1 . .
C3 C4 C8 122.7(4) . .
C5 C4 C3 119.0(4) . .
C5 C4 C8 118.3(4) . .
C4 C5 H5 119.4 . .
C6 C5 C4 121.3(4) . .
C6 C5 H5 119.4 . .
O5 C6 C7 124.7(5) . .
C5 C6 O5 115.1(4) . .
C5 C6 C7 120.2(5) . .
N2 C7AA C102 121.9(4) . .
N2 C7AA C275 115.0(4) . .
C102 C7AA C275 123.1(4) . .
C2 C7 H7 120.5 . .
C6 C7 C2 119.0(5) . .
C6 C7 H7 120.5 . .
O3 C8 C4 116.9(4) . .
O4 C8 O3 123.2(4) . .
O4 C8 C4 119.7(5) . .
O5 C9 H9A 110.3 . .
O5 C9 H9B 110.3 . .
O5 C9 C10 107.0(4) . .
H9A C9 H9B 108.6 . .
C10 C9 H9A 110.3 . .
C10 C9 H9B 110.3 . .
C11 C10 C9 122.8(6) . .
C11 C10 C15 118.8(5) . .
C15 C10 C9 118.4(6) . .
C10 C11 H11 119.3 . .
C10 C11 C12 121.5(6) . .
C12 C11 H11 119.3 . .
C11 C12 H12 119.6 . .
C11 C12 C13 120.7(6) . .
C13 C12 H12 119.6 . .
C12 C13 C16 120.7(5) . .
C14 C13 C12 118.0(5) . .
C14 C13 C16 121.2(5) . .
C13 C14 H14 119.6 . .
C15 C14 C13 120.7(5) . .
C15 C14 H14 119.6 . .
C10 C15 H15 119.9 . .
C14 C15 C10 120.2(5) . .
C14 C15 H15 119.9 . .
C17 C16 C13 120.0(5) . .
C17 C16 C21 117.6(5) . .
C21 C16 C13 122.3(5) . .
C16 C17 H17 119.6 . .
C18 C17 C16 120.7(5) . .
C18 C17 H17 119.6 . .
C17 C18 H18 119.1 . .
C17 C18 C19 121.8(6) . .
C19 C18 H18 119.1 . .
C18 C19 C22 119.3(5) . .
C20 C19 C18 117.8(5) . .
C20 C19 C22 122.8(5) . .
C19 C20 H20 119.4 . .
C19 C20 C21 121.2(5) . .
C21 C20 H20 119.4 . .
C16 C21 H21 119.7 . .
C20 C21 C16 120.6(5) . .
C20 C21 H21 119.7 . .
O6 C22 C19 104.7(4) . .
O6 C22 H22A 110.8 . .
O6 C22 H22B 110.8 . .
C19 C22 H22A 110.8 . .
C19 C22 H22B 110.8 . .
H22A C22 H22B 108.9 . .
O6 C23 C28 114.8(4) . .
C24 C23 O6 125.1(4) . .
C24 C23 C28 120.1(4) . .
C23 C24 H24 120.0 . .
C23 C24 C25 119.9(5) . .
C25 C24 H24 120.0 . .
C24 C25 C29 119.0(4) . .
C26 C25 C24 120.5(4) . .
C26 C25 C29 120.5(4) . .
C25 C26 H26 120.4 . .
C27 C26 C25 119.2(4) . .
C27 C26 H26 120.4 . .
C26 C27 C28 120.8(4) . .
C26 C27 C30 122.0(4) . .
C28 C27 C30 117.1(4) . .
C23 C28 H28 120.3 . .
C27 C28 C23 119.4(4) . .
C27 C28 H28 120.3 . .
O7 C29 O8 122.0(4) . .
O7 C29 C25 120.9(5) . .
O8 C29 C25 117.1(4) . .
O9 C30 O10 119.8(4) . .
O9 C30 C27 121.1(4) . .
O10 C30 C27 119.1(4) . .
N6 C31 H31 119.0 . .
N6 C31 C32 122.0(5) . .
C32 C31 H31 119.0 . .
C31 C32 H32 120.4 . .
C31 C32 C33 119.2(5) . .
C33 C32 H32 120.4 . .
C32 C33 H33 120.1 . .
C34 C33 C32 119.7(5) . .
C34 C33 H33 120.1 . .
C33 C34 H34 121.2 . .
C33 C34 C35 117.7(5) . .
C35 C34 H34 121.2 . .
N6 C35 C34 123.2(4) . .
N6 C35 C36 113.9(4) . .
C34 C35 C36 122.9(4) . .
N5 C36 C35 114.1(4) . .
N5 C36 C37 122.1(4) . .
C37 C36 C35 123.8(4) . .
C36 C37 H37 120.8 . .
C36 C37 C38 118.5(4) . .
C38 C37 H37 120.8 . .
C37 C38 H38 120.4 . .
C39 C38 C37 119.3(4) . .
C39 C38 H38 120.4 . .
C38 C39 H39 120.2 . .
C40 C39 C38 119.6(4) . .
C40 C39 H39 120.2 . .
N5 C40 C39 122.4(4) . .
N5 C40 H40 118.8 . .
C39 C40 H40 118.8 . .
N3 C41 H41 119.2 . .
N3 C41 C42 121.7(5) . .
C42 C41 H41 119.2 . .
C41 C42 H42 120.5 . .
C43 C42 C41 119.0(5) . .
C43 C42 H42 120.5 . .
C42 C43 H43 120.4 . .
C44 C43 C42 119.2(5) . .
C44 C43 H43 120.4 . .
C43 C44 H44 120.2 . .
C43 C44 C45 119.5(5) . .
C45 C44 H44 120.2 . .
N3 C45 C44 121.5(4) . .
N3 C45 C46 114.6(4) . .
C44 C45 C46 123.9(4) . .
N4 C46 C45 114.3(4) . .
N4 C46 C47 121.9(5) . .
C47 C46 C45 123.8(4) . .
C46 C47 H47 120.8 . .
C48 C47 C46 118.5(5) . .
C48 C47 H47 120.8 . .
C47 C48 H48 120.2 . .
C47 C48 C49 119.7(5) . .
C49 C48 H48 120.2 . .
C48 C49 H49 120.5 . .
C50 C49 C48 118.9(5) . .
C50 C49 H49 120.5 . .
N4 C50 C49 122.2(5) . .
N4 C50 H50 118.9 . .
C49 C50 H50 118.9 . .
N8 C51 H51 118.6 . .
N8 C51 C52 122.8(5) . .
C52 C51 H51 118.6 . .
C51 C52 H52 120.9 . .
C53 C52 C51 118.3(5) . .
C53 C52 H52 120.9 . .
C52 C53 H53 120.1 . .
C52 C53 C54 119.8(5) . .
C54 C53 H53 120.1 . .
C53 C54 H54 120.4 . .
C55 C54 C53 119.2(5) . .
C55 C54 H54 120.4 . .
N8 C55 C56 113.3(4) . .
C54 C55 N8 121.8(5) . .
C54 C55 C56 124.9(4) . .
N7 C56 C55 115.3(4) . .
N7 C56 C57 122.2(5) . .
C57 C56 C55 122.5(4) . .
C56 C57 H57 120.5 . .
C58 C57 C56 119.0(5) . .
C58 C57 H57 120.5 . .
C57 C58 H58 120.8 . .
C59 C58 C57 118.4(5) . .
C59 C58 H58 120.8 . .
C58 C59 H59 120.0 . .
C58 C59 C60 120.1(6) . .
C60 C59 H59 120.0 . .
N7 C60 C59 122.4(5) . .
N7 C60 H60 118.8 . .
C59 C60 H60 118.8 . .
O11 C61 C62 117.3(4) . .
O12 C61 O11 121.8(4) . .
O12 C61 C62 120.9(5) . .
C63 C62 C61 118.7(4) . .
C63 C62 C67 120.6(4) . .
C67 C62 C61 120.7(4) . .
C62 C63 H63 120.1 . .
C62 C63 C64 119.8(5) . .
C64 C63 H63 120.1 . .
O15 C64 C63 124.6(4) . .
O15 C64 C65 115.8(4) . .
C65 C64 C63 119.6(4) . .
C64 C65 H65 119.5 . .
C64 C65 C66 121.0(4) . .
C66 C65 H65 119.5 . .
C65 C66 C68 118.5(4) . .
C67 C66 C65 119.3(4) . .
C67 C66 C68 122.2(4) . .
C62 C67 H67 120.2 . .
C66 C67 C62 119.6(4) . .
C66 C67 H67 120.2 . .
O13 C68 C66 118.2(4) . .
O14 C68 O13 121.1(4) . .
O14 C68 C66 120.6(5) . .
O15 C69 H69A 110.9 . .
O15 C69 H69B 110.9 . .
O15 C69 C70 104.3(4) . .
H69A C69 H69B 108.9 . .
C70 C69 H69A 110.9 . .
C70 C69 H69B 110.9 . .
C71 C70 C69 119.2(5) . .
C71 C70 C75 119.3(5) . .
C75 C70 C69 121.4(5) . .
C70 C71 H71 119.6 . .
C70 C71 C72 120.8(5) . .
C72 C71 H71 119.6 . .
C71 C72 H72 119.3 . .
C73 C72 C71 121.4(5) . .
C73 C72 H72 119.3 . .
C72 C73 C74 118.7(5) . .
C72 C73 C76 121.0(5) . .
C74 C73 C76 120.3(5) . .
C73 C74 H74 120.1 . .
C73 C74 C75 119.8(5) . .
C75 C74 H74 120.1 . .
C70 C75 C74 119.6(5) . .
C70 C75 H75 120.2 . .
C74 C75 H75 120.2 . .
C77 C76 C73 121.3(5) . .
C81 C76 C73 120.4(5) . .
C81 C76 C77 118.2(5) . .
C76 C77 H77 119.9 . .
C78 C77 C76 120.3(5) . .
C78 C77 H77 119.9 . .
C77 C78 H78 119.7 . .
C77 C78 C79 120.6(5) . .
C79 C78 H78 119.7 . .
C78 C79 C82 119.9(5) . .
C80 C79 C78 119.2(5) . .
C80 C79 C82 120.9(6) . .
C79 C80 H80 119.9 . .
C79 C80 C81 120.2(6) . .
C81 C80 H80 119.9 . .
C76 C81 C80 121.5(6) . .
C76 C81 H81 119.3 . .
C80 C81 H81 119.3 . .
O16 C82 C79 106.4(4) . .
O16 C82 H82A 110.5 . .
O16 C82 H82B 110.5 . .
C79 C82 H82A 110.5 . .
C79 C82 H82B 110.5 . .
H82A C82 H82B 108.6 . .
O16 C83 C84 114.1(4) . .
O16 C83 C88 124.6(5) . .
C88 C83 C84 121.3(5) . .
C83 C84 H84 120.1 . .
C83 C84 C85 119.9(4) . .
C85 C84 H84 120.1 . .
C84 C85 C89 117.2(4) . .
C86 C85 C84 118.6(5) . .
C86 C85 C89 124.1(4) . .
C85 C86 H86 119.3 . .
C87 C86 C85 121.4(5) . .
C87 C86 H86 119.3 . .
C86 C87 C88 120.1(4) . .
C86 C87 C90 121.1(4) . .
C88 C87 C90 118.8(5) . .
C83 C88 C87 118.4(5) . .
C83 C88 H88 120.8 . .
C87 C88 H88 120.8 . .
O17 C89 O18 122.1(5) . .
O17 C89 C85 120.6(5) . .
O18 C89 C85 117.2(4) . .
O19 C90 O20 121.1(4) . .
O19 C90 C87 121.3(5) . .
O20 C90 C87 117.6(5) . .
C2AA C102 H102 120.7 . .
C7AA C102 C2AA 118.6(4) . .
C7AA C102 H102 120.7 . .
N1 C163 H163 119.2 . .
N1 C163 C175 121.6(4) . .
C175 C163 H163 119.2 . .
C2AA C168 H168 120.1 . .
C2AA C168 C299 119.8(5) . .
C299 C168 H168 120.1 . .
C0AA C173 H173 119.8 . .
C275 C173 C0AA 120.3(4) . .
C275 C173 H173 119.8 . .
C0AA C175 C163 120.4(4) . .
C0AA C175 H175 119.8 . .
C163 C175 H175 119.8 . .
N1 C275 C7AA 114.1(4) . .
N1 C275 C173 121.2(4) . .
C173 C275 C7AA 124.7(4) . .
N2 C299 C168 121.4(4) . .
N2 C299 H299 119.3 . .
C168 C299 H299 119.3 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu2 O9 2.420(3) .
Cu2 O10 1.994(3) .
Cu2 O11 1.943(3) .
Cu2 N3 2.017(4) .
Cu2 N4 1.993(4) .
Cu3 O3 1.985(3) 4_655
Cu3 O8 1.933(3) .
Cu3 N5 2.003(4) .
Cu3 N6 2.004(4) .
Cu1 O2 1.942(3) .
Cu1 O18 1.971(3) 1_356
Cu1 N1 2.012(4) .
Cu1 N2 2.003(4) .
Cu4 O13 1.991(3) .
Cu4 O20 1.956(3) 4_466
Cu4 N7 2.006(4) .
Cu4 N8 2.001(4) .
O1 C1 1.241(6) .
O2 C1 1.304(6) .
O3 Cu3 1.985(3) 4_456
O3 C8 1.280(6) .
O4 C8 1.233(5) .
O5 C6 1.384(6) .
O5 C9 1.454(6) .
O6 C22 1.457(6) .
O6 C23 1.382(6) .
O7 C29 1.244(6) .
O8 C29 1.275(6) .
O9 C30 1.240(5) .
O10 C30 1.301(6) .
O11 C61 1.289(6) .
O12 C61 1.248(6) .
O13 C68 1.293(6) .
O14 C68 1.250(6) .
O15 C64 1.372(6) .
O15 C69 1.459(6) .
O16 C82 1.450(6) .
O16 C83 1.379(6) .
O17 C89 1.240(6) .
O18 Cu1 1.971(3) 1_754
O18 C89 1.292(6) .
O19 C90 1.248(6) .
O20 Cu4 1.956(3) 4_665
O20 C90 1.286(6) .
N1 C163 1.347(6) .
N1 C275 1.369(5) .
N2 C7AA 1.352(5) .
N2 C299 1.344(6) .
N3 C41 1.340(6) .
N3 C45 1.342(6) .
N4 C46 1.356(6) .
N4 C50 1.337(6) .
N5 C36 1.364(5) .
N5 C40 1.348(5) .
N6 C31 1.355(6) .
N6 C35 1.348(6) .
N7 C56 1.341(6) .
N7 C60 1.344(6) .
N8 C51 1.342(6) .
N8 C55 1.369(6) .
C0AA H0AA 0.9500 .
C0AA C173 1.383(6) .
C0AA C175 1.376(6) .
C1 C2 1.497(6) .
C2AA H2AA 0.9500 .
C2AA C102 1.388(6) .
C2AA C168 1.361(7) .
C2 C3 1.389(6) .
C2 C7 1.392(7) .
C3 H3 0.9500 .
C3 C4 1.396(6) .
C4 C5 1.380(6) .
C4 C8 1.507(6) .
C5 H5 0.9500 .
C5 C6 1.373(7) .
C6 C7 1.388(7) .
C7AA C102 1.387(6) .
C7AA C275 1.470(6) .
C7 H7 0.9500 .
C9 H9A 0.9900 .
C9 H9B 0.9900 .
C9 C10 1.522(7) .
C10 C11 1.356(8) .
C10 C15 1.413(8) .
C11 H11 0.9500 .
C11 C12 1.377(7) .
C12 H12 0.9500 .
C12 C13 1.405(7) .
C13 C14 1.388(7) .
C13 C16 1.492(6) .
C14 H14 0.9500 .
C14 C15 1.383(7) .
C15 H15 0.9500 .
C16 C17 1.383(8) .
C16 C21 1.390(7) .
C17 H17 0.9500 .
C17 C18 1.367(7) .
C18 H18 0.9500 .
C18 C19 1.379(8) .
C19 C20 1.362(8) .
C19 C22 1.504(7) .
C20 H20 0.9500 .
C20 C21 1.389(7) .
C21 H21 0.9500 .
C22 H22A 0.9900 .
C22 H22B 0.9900 .
C23 C24 1.375(6) .
C23 C28 1.390(7) .
C24 H24 0.9500 .
C24 C25 1.386(7) .
C25 C26 1.384(7) .
C25 C29 1.509(6) .
C26 H26 0.9500 .
C26 C27 1.378(6) .
C27 C28 1.387(6) .
C27 C30 1.494(6) .
C28 H28 0.9500 .
C31 H31 0.9500 .
C31 C32 1.371(7) .
C32 H32 0.9500 .
C32 C33 1.394(7) .
C33 H33 0.9500 .
C33 C34 1.382(7) .
C34 H34 0.9500 .
C34 C35 1.390(6) .
C35 C36 1.485(6) .
C36 C37 1.376(6) .
C37 H37 0.9500 .
C37 C38 1.396(6) .
C38 H38 0.9500 .
C38 C39 1.375(7) .
C39 H39 0.9500 .
C39 C40 1.366(7) .
C40 H40 0.9500 .
C41 H41 0.9500 .
C41 C42 1.388(7) .
C42 H42 0.9500 .
C42 C43 1.373(8) .
C43 H43 0.9500 .
C43 C44 1.370(7) .
C44 H44 0.9500 .
C44 C45 1.380(6) .
C45 C46 1.476(7) .
C46 C47 1.388(7) .
C47 H47 0.9500 .
C47 C48 1.378(7) .
C48 H48 0.9500 .
C48 C49 1.387(8) .
C49 H49 0.9500 .
C49 C50 1.377(7) .
C50 H50 0.9500 .
C51 H51 0.9500 .
C51 C52 1.386(7) .
C52 H52 0.9500 .
C52 C53 1.375(8) .
C53 H53 0.9500 .
C53 C54 1.387(8) .
C54 H54 0.9500 .
C54 C55 1.365(7) .
C55 C56 1.477(7) .
C56 C57 1.394(7) .
C57 H57 0.9500 .
C57 C58 1.383(8) .
C58 H58 0.9500 .
C58 C59 1.364(8) .
C59 H59 0.9500 .
C59 C60 1.377(8) .
C60 H60 0.9500 .
C61 C62 1.496(6) .
C62 C63 1.390(6) .
C62 C67 1.396(6) .
C63 H63 0.9500 .
C63 C64 1.392(6) .
C64 C65 1.384(7) .
C65 H65 0.9500 .
C65 C66 1.398(6) .
C66 C67 1.393(6) .
C66 C68 1.494(6) .
C67 H67 0.9500 .
C69 H69A 0.9900 .
C69 H69B 0.9900 .
C69 C70 1.505(7) .
C70 C71 1.373(8) .
C70 C75 1.385(8) .
C71 H71 0.9500 .
C71 C72 1.382(7) .
C72 H72 0.9500 .
C72 C73 1.367(7) .
C73 C74 1.396(7) .
C73 C76 1.498(7) .
C74 H74 0.9500 .
C74 C75 1.418(7) .
C75 H75 0.9500 .
C76 C77 1.397(7) .
C76 C81 1.374(7) .
C77 H77 0.9500 .
C77 C78 1.390(7) .
C78 H78 0.9500 .
C78 C79 1.392(8) .
C79 C80 1.366(8) .
C79 C82 1.521(7) .
C80 H80 0.9500 .
C80 C81 1.398(7) .
C81 H81 0.9500 .
C82 H82A 0.9900 .
C82 H82B 0.9900 .
C83 C84 1.392(7) .
C83 C88 1.382(7) .
C84 H84 0.9500 .
C84 C85 1.402(7) .
C85 C86 1.387(6) .
C85 C89 1.512(7) .
C86 H86 0.9500 .
C86 C87 1.384(7) .
C87 C88 1.407(7) .
C87 C90 1.489(6) .
C88 H88 0.9500 .
C102 H102 0.9500 .
C163 H163 0.9500 .
C163 C175 1.383(7) .
C168 H168 0.9500 .
C168 C299 1.390(7) .
C173 H173 0.9500 .
C173 C275 1.378(6) .
C175 H175 0.9500 .
C299 H299 0.9500 .
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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
Cu2 O9 C30 O10 -0.7(4) . . . .
Cu2 O9 C30 C27 178.7(4) . . . .
Cu2 O10 C30 O9 0.9(5) . . . .
Cu2 O10 C30 C27 -178.6(3) . . . .
Cu2 O11 C61 O12 8.1(5) . . . .
Cu2 O11 C61 C62 -170.3(3) . . . .
Cu2 N3 C41 C42 -176.4(4) . . . .
Cu2 N3 C45 C44 175.4(4) . . . .
Cu2 N3 C45 C46 -5.4(5) . . . .
Cu2 N4 C46 C45 6.8(6) . . . .
Cu2 N4 C46 C47 -172.8(4) . . . .
Cu2 N4 C50 C49 171.3(5) . . . .
Cu3 O3 C8 O4 -5.5(5) 4_456 . . .
Cu3 O3 C8 C4 168.8(3) 4_456 . . .
Cu3 O8 C29 O7 6.1(5) . . . .
Cu3 O8 C29 C25 -173.7(3) . . . .
Cu3 N5 C36 C35 0.5(5) . . . .
Cu3 N5 C36 C37 179.5(4) . . . .
Cu3 N5 C40 C39 -178.2(4) . . . .
Cu3 N6 C31 C32 -170.7(5) . . . .
Cu3 N6 C35 C34 172.0(4) . . . .
Cu3 N6 C35 C36 -6.9(5) . . . .
Cu1 O2 C1 O1 -6.2(5) . . . .
Cu1 O2 C1 C2 172.8(3) . . . .
Cu1 O18 C89 O17 -10.1(5) 1_754 . . .
Cu1 O18 C89 C85 166.3(3) 1_754 . . .
Cu1 N1 C163 C175 178.3(4) . . . .
Cu1 N1 C275 C7AA 0.7(5) . . . .
Cu1 N1 C275 C173 179.7(4) . . . .
Cu1 N2 C7AA C102 -172.8(4) . . . .
Cu1 N2 C7AA C275 7.2(5) . . . .
Cu1 N2 C299 C168 171.6(4) . . . .
Cu4 O13 C68 O14 1.8(5) . . . .
Cu4 O13 C68 C66 -174.3(3) . . . .
Cu4 O20 C90 O19 -10.7(5) 4_665 . . .
Cu4 O20 C90 C87 168.7(3) 4_665 . . .
Cu4 N7 C56 C55 -5.5(6) . . . .
Cu4 N7 C56 C57 176.2(4) . . . .
Cu4 N7 C60 C59 -177.6(5) . . . .
Cu4 N8 C51 C52 171.3(5) . . . .
Cu4 N8 C55 C54 -172.3(4) . . . .
Cu4 N8 C55 C56 7.8(5) . . . .
O1 C1 C2 C3 161.8(5) . . . .
O1 C1 C2 C7 -15.8(7) . . . .
O2 C1 C2 C3 -17.2(6) . . . .
O2 C1 C2 C7 165.2(4) . . . .
O5 C6 C7 C2 175.4(5) . . . .
O5 C9 C10 C11 -115.1(6) . . . .
O5 C9 C10 C15 62.7(7) . . . .
O6 C23 C24 C25 -178.4(4) . . . .
O6 C23 C28 C27 178.6(4) . . . .
O11 C61 C62 C63 -169.0(4) . . . .
O11 C61 C62 C67 12.5(6) . . . .
O12 C61 C62 C63 12.6(7) . . . .
O12 C61 C62 C67 -165.9(4) . . . .
O15 C64 C65 C66 177.5(4) . . . .
O15 C69 C70 C71 -86.3(6) . . . .
O15 C69 C70 C75 91.5(6) . . . .
O16 C83 C84 C85 -173.2(5) . . . .
O16 C83 C88 C87 175.4(5) . . . .
N1 C163 C175 C0AA 2.4(9) . . . .
N2 C7AA C102 C2AA 0.4(8) . . . .
N2 C7AA C275 N1 -5.1(6) . . . .
N2 C7AA C275 C173 175.9(5) . . . .
N3 C41 C42 C43 0.4(9) . . . .
N3 C45 C46 N4 -0.9(6) . . . .
N3 C45 C46 C47 178.7(5) . . . .
N4 C46 C47 C48 0.2(8) . . . .
N5 C36 C37 C38 0.5(8) . . . .
N6 C31 C32 C33 -0.8(10) . . . .
N6 C35 C36 N5 4.2(6) . . . .
N6 C35 C36 C37 -174.8(5) . . . .
N7 C56 C57 C58 1.5(9) . . . .
N8 C51 C52 C53 0.0(10) . . . .
N8 C55 C56 N7 -1.5(6) . . . .
N8 C55 C56 C57 176.8(5) . . . .
C0AA C173 C275 N1 1.5(8) . . . .
C0AA C173 C275 C7AA -179.6(5) . . . .
C1 C2 C3 C4 -173.6(4) . . . .
C1 C2 C7 C6 176.0(5) . . . .
C2AA C168 C299 N2 0.4(9) . . . .
C2 C3 C4 C5 -1.8(7) . . . .
C2 C3 C4 C8 -179.7(4) . . . .
C3 C2 C7 C6 -1.6(8) . . . .
C3 C4 C5 C6 -2.5(8) . . . .
C3 C4 C8 O3 20.1(7) . . . .
C3 C4 C8 O4 -165.4(4) . . . .
C4 C5 C6 O5 -173.5(5) . . . .
C4 C5 C6 C7 4.8(9) . . . .
C5 C4 C8 O3 -157.8(4) . . . .
C5 C4 C8 O4 16.7(7) . . . .
C5 C6 C7 C2 -2.7(9) . . . .
C6 O5 C9 C10 -161.6(5) . . . .
C7AA N2 C299 C168 -1.0(8) . . . .
C7 C2 C3 C4 3.9(7) . . . .
C8 C4 C5 C6 175.5(5) . . . .
C9 O5 C6 C5 165.7(5) . . . .
C9 O5 C6 C7 -12.5(9) . . . .
C9 C10 C11 C12 175.2(5) . . . .
C9 C10 C15 C14 -176.5(5) . . . .
C10 C11 C12 C13 2.2(9) . . . .
C11 C10 C15 C14 1.4(8) . . . .
C11 C12 C13 C14 -0.4(8) . . . .
C11 C12 C13 C16 177.9(5) . . . .
C12 C13 C14 C15 -0.8(7) . . . .
C12 C13 C16 C17 47.9(7) . . . .
C12 C13 C16 C21 -128.4(6) . . . .
C13 C14 C15 C10 0.3(8) . . . .
C13 C16 C17 C18 -175.3(5) . . . .
C13 C16 C21 C20 173.6(5) . . . .
C14 C13 C16 C17 -133.9(6) . . . .
C14 C13 C16 C21 49.8(7) . . . .
C15 C10 C11 C12 -2.6(9) . . . .
C16 C13 C14 C15 -179.0(4) . . . .
C16 C17 C18 C19 3.0(8) . . . .
C17 C16 C21 C20 -2.7(8) . . . .
C17 C18 C19 C20 -5.5(8) . . . .
C17 C18 C19 C22 171.6(5) . . . .
C18 C19 C20 C21 3.9(8) . . . .
C18 C19 C22 O6 -82.1(6) . . . .
C19 C20 C21 C16 0.2(8) . . . .
C20 C19 C22 O6 94.9(6) . . . .
C21 C16 C17 C18 1.1(8) . . . .
C22 O6 C23 C24 -6.4(7) . . . .
C22 O6 C23 C28 172.5(5) . . . .
C22 C19 C20 C21 -173.2(5) . . . .
C23 O6 C22 C19 163.0(4) . . . .
C23 C24 C25 C26 0.0(7) . . . .
C23 C24 C25 C29 -179.4(4) . . . .
C24 C23 C28 C27 -2.4(7) . . . .
C24 C25 C26 C27 -2.9(7) . . . .
C24 C25 C29 O7 6.2(6) . . . .
C24 C25 C29 O8 -174.0(4) . . . .
C25 C26 C27 C28 3.1(7) . . . .
C25 C26 C27 C30 -174.1(4) . . . .
C26 C25 C29 O7 -173.1(4) . . . .
C26 C25 C29 O8 6.6(6) . . . .
C26 C27 C28 C23 -0.6(7) . . . .
C26 C27 C30 O9 159.1(4) . . . .
C26 C27 C30 O10 -21.4(6) . . . .
C28 C23 C24 C25 2.7(7) . . . .
C28 C27 C30 O9 -18.2(6) . . . .
C28 C27 C30 O10 161.2(4) . . . .
C29 C25 C26 C27 176.5(4) . . . .
C30 C27 C28 C23 176.8(4) . . . .
C31 N6 C35 C34 0.4(7) . . . .
C31 N6 C35 C36 -178.5(4) . . . .
C31 C32 C33 C34 1.4(9) . . . .
C32 C33 C34 C35 -1.1(8) . . . .
C33 C34 C35 N6 0.1(8) . . . .
C33 C34 C35 C36 179.0(5) . . . .
C34 C35 C36 N5 -174.8(5) . . . .
C34 C35 C36 C37 6.3(8) . . . .
C35 N6 C31 C32 -0.1(8) . . . .
C35 C36 C37 C38 179.3(5) . . . .
C36 N5 C40 C39 3.2(8) . . . .
C36 C37 C38 C39 -0.5(8) . . . .
C37 C38 C39 C40 1.9(9) . . . .
C38 C39 C40 N5 -3.3(9) . . . .
C40 N5 C36 C35 179.3(4) . . . .
C40 N5 C36 C37 -1.8(7) . . . .
C41 N3 C45 C44 -2.0(7) . . . .
C41 N3 C45 C46 177.2(5) . . . .
C41 C42 C43 C44 -0.1(9) . . . .
C42 C43 C44 C45 -1.2(9) . . . .
C43 C44 C45 N3 2.3(8) . . . .
C43 C44 C45 C46 -176.8(5) . . . .
C44 C45 C46 N4 178.3(5) . . . .
C44 C45 C46 C47 -2.1(8) . . . .
C45 N3 C41 C42 0.6(8) . . . .
C45 C46 C47 C48 -179.4(5) . . . .
C46 N4 C50 C49 -1.1(9) . . . .
C46 C47 C48 C49 0.0(9) . . . .
C47 C48 C49 C50 -0.7(10) . . . .
C48 C49 C50 N4 1.3(10) . . . .
C50 N4 C46 C45 180.0(5) . . . .
C50 N4 C46 C47 0.4(8) . . . .
C51 N8 C55 C54 0.4(8) . . . .
C51 N8 C55 C56 -179.6(5) . . . .
C51 C52 C53 C54 0.5(10) . . . .
C52 C53 C54 C55 -0.6(9) . . . .
C53 C54 C55 N8 0.1(8) . . . .
C53 C54 C55 C56 -180.0(5) . . . .
C54 C55 C56 N7 178.6(5) . . . .
C54 C55 C56 C57 -3.1(8) . . . .
C55 N8 C51 C52 -0.4(8) . . . .
C55 C56 C57 C58 -176.6(5) . . . .
C56 N7 C60 C59 1.0(9) . . . .
C56 C57 C58 C59 1.1(9) . . . .
C57 C58 C59 C60 -2.5(10) . . . .
C58 C59 C60 N7 1.5(10) . . . .
C60 N7 C56 C55 175.7(5) . . . .
C60 N7 C56 C57 -2.5(8) . . . .
C61 C62 C63 C64 -178.4(4) . . . .
C61 C62 C67 C66 175.1(4) . . . .
C62 C63 C64 O15 -177.0(4) . . . .
C62 C63 C64 C65 2.6(7) . . . .
C63 C62 C67 C66 -3.4(7) . . . .
C63 C64 C65 C66 -2.2(7) . . . .
C64 O15 C69 C70 166.2(4) . . . .
C64 C65 C66 C67 -1.0(7) . . . .
C64 C65 C66 C68 177.4(4) . . . .
C65 C66 C67 C62 3.8(7) . . . .
C65 C66 C68 O13 157.8(4) . . . .
C65 C66 C68 O14 -18.4(7) . . . .
C67 C62 C63 C64 0.2(7) . . . .
C67 C66 C68 O13 -23.9(7) . . . .
C67 C66 C68 O14 160.0(5) . . . .
C68 C66 C67 C62 -174.6(4) . . . .
C69 O15 C64 C63 -7.0(8) . . . .
C69 O15 C64 C65 173.4(5) . . . .
C69 C70 C71 C72 173.4(5) . . . .
C69 C70 C75 C74 -175.7(4) . . . .
C70 C71 C72 C73 1.6(8) . . . .
C71 C70 C75 C74 2.0(7) . . . .
C71 C72 C73 C74 3.6(8) . . . .
C71 C72 C73 C76 -174.8(5) . . . .
C72 C73 C74 C75 -5.9(7) . . . .
C72 C73 C76 C77 -132.1(6) . . . .
C72 C73 C76 C81 46.6(7) . . . .
C73 C74 C75 C70 3.2(7) . . . .
C73 C76 C77 C78 179.6(4) . . . .
C73 C76 C81 C80 -179.9(5) . . . .
C74 C73 C76 C77 49.5(7) . . . .
C74 C73 C76 C81 -131.8(6) . . . .
C75 C70 C71 C72 -4.4(8) . . . .
C76 C73 C74 C75 172.5(4) . . . .
C76 C77 C78 C79 -1.0(8) . . . .
C77 C76 C81 C80 -1.2(8) . . . .
C77 C78 C79 C80 1.4(8) . . . .
C77 C78 C79 C82 -176.4(5) . . . .
C78 C79 C80 C81 -1.7(9) . . . .
C78 C79 C82 O16 63.6(7) . . . .
C79 C80 C81 C76 1.7(9) . . . .
C80 C79 C82 O16 -114.2(6) . . . .
C81 C76 C77 C78 0.9(8) . . . .
C82 O16 C83 C84 169.5(5) . . . .
C82 O16 C83 C88 -10.4(9) . . . .
C82 C79 C80 C81 176.1(5) . . . .
C83 O16 C82 C79 -163.2(5) . . . .
C83 C84 C85 C86 -3.2(7) . . . .
C83 C84 C85 C89 173.1(5) . . . .
C84 C83 C88 C87 -4.4(8) . . . .
C84 C85 C86 C87 -2.3(7) . . . .
C84 C85 C89 O17 20.2(7) . . . .
C84 C85 C89 O18 -156.2(4) . . . .
C85 C86 C87 C88 4.4(8) . . . .
C85 C86 C87 C90 -173.1(4) . . . .
C86 C85 C89 O17 -163.7(5) . . . .
C86 C85 C89 O18 19.8(7) . . . .
C86 C87 C88 C83 -1.1(8) . . . .
C86 C87 C90 O19 156.3(5) . . . .
C86 C87 C90 O20 -23.0(7) . . . .
C88 C83 C84 C85 6.6(8) . . . .
C88 C87 C90 O19 -21.2(7) . . . .
C88 C87 C90 O20 159.4(5) . . . .
C89 C85 C86 C87 -178.3(5) . . . .
C90 C87 C88 C83 176.5(5) . . . .
C102 C2AA C168 C299 0.7(9) . . . .
C102 C7AA C275 N1 174.8(5) . . . .
C102 C7AA C275 C173 -4.2(8) . . . .
C163 N1 C275 C7AA -179.5(4) . . . .
C163 N1 C275 C173 -0.4(7) . . . .
C168 C2AA C102 C7AA -1.1(8) . . . .
C173 C0AA C175 C163 -1.3(9) . . . .
C175 C0AA C173 C275 -0.6(8) . . . .
C275 N1 C163 C175 -1.5(7) . . . .
C275 C7AA C102 C2AA -179.5(5) . . . .
C299 N2 C7AA C102 0.6(7) . . . .
C299 N2 C7AA C275 -179.4(5) . . . .
