#------------------------------------------------------------------------------
#$Date: 2017-07-06 04:15:45 +0300 (Thu, 06 Jul 2017) $
#$Revision: 198496 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/03/7120392.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_7120392
loop_
_publ_author_name
'Hosono, Nobuhiko'
'Omoto, Kenichiro'
'Kitagawa, Susumu'
_publ_section_title
;
 Anisotropic coordination star polymers realized by self-sorting core
 modulation
;
_journal_name_full               'Chem. Commun.'
_journal_paper_doi               10.1039/C7CC04381C
_journal_year                    2017
_chemical_formula_moiety         'C156 H120 Cu12 N12 O60'
_chemical_formula_sum            'C156 H120 Cu12 N12 O60'
_chemical_formula_weight         3885.11
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2017-05-16
_audit_creation_method
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_audit_update_record
;
2017-06-05 deposited with the CCDC.
2017-07-05 downloaded from the CCDC.
;
_cell_angle_alpha                107.9914(18)
_cell_angle_beta                 99.9315(16)
_cell_angle_gamma                108.1284(18)
_cell_formula_units_Z            1
_cell_length_a                   20.1292(4)
_cell_length_b                   21.7528(4)
_cell_length_c                   22.5286(4)
_cell_measurement_reflns_used    22959
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      29.5590
_cell_measurement_theta_min      1.8690
_cell_volume                     8513.8(3)
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_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      93(2)
_diffrn_measured_fraction_theta_full 0.961
_diffrn_measured_fraction_theta_max 0.797
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0352
_diffrn_reflns_av_unetI/netI     0.0757
_diffrn_reflns_Laue_measured_fraction_full 0.961
_diffrn_reflns_Laue_measured_fraction_max 0.797
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            79367
_diffrn_reflns_point_group_measured_fraction_full 0.961
_diffrn_reflns_point_group_measured_fraction_max 0.797
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         30.664
_diffrn_reflns_theta_min         1.679
_diffrn_source                   'rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku XtaLAB P200'
_exptl_absorpt_coefficient_mu    0.778
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'clear dark green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    0.758
_exptl_crystal_description       prism
_exptl_crystal_F_000             1968
_exptl_crystal_recrystallization_method N,N-Diethylformamide
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_refine_diff_density_max         4.641
_refine_diff_density_min         -0.573
_refine_diff_density_rms         0.125
_refine_ls_extinction_coef       0.00017(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1091
_refine_ls_number_reflns         42004
_refine_ls_number_restraints     48
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.1149
_refine_ls_R_factor_gt           0.0801
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1647P)²+3.1822P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2499
_refine_ls_wR_factor_ref         0.2730
_reflns_Friedel_coverage         0.000
_reflns_number_gt                25911
_reflns_number_total             42004
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7cc04381c2.cif
_cod_data_source_block           AzoMOP-tBuipa6
_cod_database_code               7120392
_shelx_shelxl_version_number     2014/7
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid bond restraints
 C11, C10, C9, C12
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C35, C34, C33, C36
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Uiso/Uaniso restraints and constraints
C11 \\sim C10 \\sim C12 \\sim C9: within 1.7A with sigma of 0.02 and sigma for
terminal atoms of 0.08
C35 \\sim C34 \\sim C33 \\sim C36: within 1.7A with sigma of 0.02 and sigma for
terminal atoms of 0.08
4.a Aromatic/amide H refined with riding coordinates:
 C55(H55), C69(H69), C4(H4), C77(H77), C14(H14), C16(H16), C18(H18), C63(H63),
 C73(H73), C51(H51), C75(H75), C41(H41), C6(H6), C65(H65), C2(H2), C49(H49),
 C53(H53), C52(H52), C74(H74), C28(H28), C47(H47), C67(H67), C59(H59), C61(H61),
  C66(H66), C45(H45), C26(H26), C39(H39), C30(H30), C46(H46), C37(H37),
 C60(H60), C38(H38)
4.b Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C23(H23A,H23B,H23C), C35(H35A,H35B,H35C), C36(H36A,H36B,
 H36C), C10(H10A,H10B,H10C), C22(H22A,H22B,H22C), C24(H24A,H24B,H24C), C11(H11A,
 H11B,H11C), C34(H34A,H34B,H34C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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
Cu4 Cu 0.46567(2) 0.08173(3) 0.27680(2) 0.02324(12) Uani 1 1 d . .
Cu3 Cu 0.48092(3) 0.15392(3) 0.40049(2) 0.02642(12) Uani 1 1 d . .
Cu2 Cu 0.82806(3) 0.07706(3) 0.15898(2) 0.03023(13) Uani 1 1 d . .
Cu6 Cu 0.60751(3) 0.30715(3) 0.06333(3) 0.03226(13) Uani 1 1 d . .
Cu1 Cu 0.95476(3) 0.14358(3) 0.25025(2) 0.03353(14) Uani 1 1 d . .
Cu5 Cu 0.66967(3) 0.44533(3) 0.11837(3) 0.03634(14) Uani 1 1 d . .
O27 O 0.36464(15) 0.07164(16) 0.25821(13) 0.0312(6) Uani 1 1 d . .
O30 O 0.4592(2) 0.0312(2) 0.17766(15) 0.0519(9) Uani 1 1 d . .
O21 O 0.58345(15) 0.15697(16) 0.41113(14) 0.0329(7) Uani 1 1 d . .
O20 O 0.73339(17) 0.0128(2) 0.07481(16) 0.0494(9) Uani 1 1 d . .
O25 O 0.56809(16) 0.09740(18) 0.30522(14) 0.0371(7) Uani 1 1 d . .
O19 O 1.05230(19) 0.2060(2) 0.33083(16) 0.0550(10) Uani 1 1 d . .
O23 O 0.37557(15) 0.13458(16) 0.36215(14) 0.0334(7) Uani 1 1 d . .
O29 O 0.4997(2) 0.2211(2) 0.49983(16) 0.0628(12) Uani 1 1 d . .
O15 O 0.89129(15) 0.07681(17) 0.10112(14) 0.0363(7) Uani 1 1 d . .
O11 O 1.00016(16) 0.13841(18) 0.17939(14) 0.0390(7) Uani 1 1 d . .
O18 O 0.83414(17) 0.16956(18) 0.16195(15) 0.0394(7) Uani 1 1 d . .
O17 O 0.78492(16) 0.09020(18) 0.23188(14) 0.0371(7) Uani 1 1 d . .
O22 O 0.45152(17) 0.06654(17) 0.41251(14) 0.0366(7) Uani 1 1 d . .
O26 O 0.43975(18) 0.00394(16) 0.30812(14) 0.0374(7) Uani 1 1 d . .
O16 O 0.84019(17) -0.00706(17) 0.16679(15) 0.0401(7) Uani 1 1 d . .
O24 O 0.51020(18) 0.23688(16) 0.37943(15) 0.0384(7) Uani 1 1 d . .
O12 O 0.95074(17) 0.04904(18) 0.24057(16) 0.0400(7) Uani 1 1 d . .
O28 O 0.49466(18) 0.17757(16) 0.27368(15) 0.0388(7) Uani 1 1 d . .
O5 O 0.70581(18) 0.31101(16) 0.10066(16) 0.0423(8) Uani 1 1 d . .
O1 O 0.69842(18) 0.44030(16) 0.03854(16) 0.0397(7) Uani 1 1 d . .
O7 O 0.51867(18) 0.32269(17) 0.03421(18) 0.0471(8) Uani 1 1 d . .
O4 O 0.57353(18) 0.44052(17) 0.07552(18) 0.0444(8) Uani 1 1 d . .
O6 O 0.5875(2) 0.31413(17) 0.14638(16) 0.0445(8) Uani 1 1 d . .
O13 O 0.89343(16) 0.1401(2) 0.30843(15) 0.0519(10) Uani 1 1 d . .
O2 O 0.75539(19) 0.42788(17) 0.15365(17) 0.0481(9) Uani 1 1 d . .
O8 O 0.63811(19) 0.32349(16) -0.01072(16) 0.0414(8) Uani 1 1 d . .
O3 O 0.6330(2) 0.43101(17) 0.19064(17) 0.0481(9) Uani 1 1 d . .
O14 O 0.9393(2) 0.2263(2) 0.24350(18) 0.0542(9) Uani 1 1 d . .
O9 O 0.7268(2) 0.55759(18) 0.17014(19) 0.0564(10) Uani 1 1 d . .
O10 O 0.55556(19) 0.19681(17) 0.01324(18) 0.0521(9) Uani 1 1 d . .
N3 N 0.3314(2) -0.2508(2) 0.2865(2) 0.0455(10) Uani 1 1 d . .
N6 N 0.0422(2) -0.0178(2) 0.11293(19) 0.0426(10) Uani 1 1 d . .
N5 N 0.1109(2) -0.0038(2) 0.12813(18) 0.0404(9) Uani 1 1 d . .
N4 N 0.3400(2) -0.2507(2) 0.2328(2) 0.0445(10) Uani 1 1 d . .
N1 N 0.7991(3) -0.2661(3) 0.0988(3) 0.0588(13) Uani 1 1 d . .
N2 N 0.7382(3) -0.2637(3) 0.0820(2) 0.0559(12) Uani 1 1 d . .
C55 C 0.3835(2) -0.1211(3) 0.3261(2) 0.0382(10) Uani 1 1 d . .
H55 H 0.3798 -0.1233 0.2838 0.046 Uiso 1 1 calc R .
C68 C 0.1476(2) 0.0396(3) 0.1959(2) 0.0386(11) Uani 1 1 d . .
C54 C 0.3618(3) -0.1818(3) 0.3370(2) 0.0396(11) Uani 1 1 d . .
C7 C 0.8245(2) 0.1197(3) 0.2900(2) 0.0353(10) Uani 1 1 d . .
C43 C 0.8985(2) -0.0048(3) 0.2009(2) 0.0366(10) Uani 1 1 d . .
C72 C 0.0057(2) -0.0579(3) 0.0442(2) 0.0376(10) Uani 1 1 d . .
C78 C 0.0395(2) -0.1068(2) -0.1202(2) 0.0347(10) Uani 1 1 d . .
C69 C 0.2203(2) 0.0475(2) 0.2168(2) 0.0324(9) Uani 1 1 d . .
H69 H 0.2408 0.0251 0.1874 0.039 Uiso 1 1 calc R .
C71 C 0.3402(2) 0.0987(2) 0.30235(19) 0.0266(8) Uani 1 1 d . .
C17 C 0.5407(2) 0.3013(2) 0.3149(2) 0.0329(9) Uani 1 1 d . .
C8 C 0.6061(2) 0.1322(2) 0.36467(19) 0.0274(8) Uani 1 1 d . .
C64 C 0.3238(2) -0.3820(2) 0.0089(2) 0.0351(10) Uani 1 1 d . .
C19 C 0.5129(2) 0.2334(2) 0.3231(2) 0.0329(9) Uani 1 1 d . .
C57 C 0.4355(2) 0.0096(2) 0.3649(2) 0.0324(9) Uani 1 1 d . .
C3 C 0.6863(2) 0.1437(2) 0.37926(19) 0.0297(9) Uani 1 1 d . .
C20 C 0.6032(3) 0.3714(2) 0.1918(2) 0.0404(11) Uani 1 1 d . .
C4 C 0.7154(2) 0.1221(2) 0.3287(2) 0.0310(9) Uani 1 1 d . .
H4 H 0.6854 0.0993 0.2857 0.037 Uiso 1 1 calc R .
C70 C 0.2619(2) 0.0886(2) 0.2810(2) 0.0316(9) Uani 1 1 d . .
C5 C 0.7887(2) 0.1349(3) 0.3429(2) 0.0367(10) Uani 1 1 d . .
C77 C 0.0415(2) -0.0655(3) -0.0036(2) 0.0345(10) Uani 1 1 d . .
H77 H 0.0923 -0.0461 0.0084 0.041 Uiso 1 1 calc R .
C56 C 0.4108(2) -0.0568(2) 0.3774(2) 0.0341(10) Uani 1 1 d . .
C76 C 0.0018(2) -0.1014(2) -0.0682(2) 0.0343(10) Uani 1 1 d . .
C15 C 0.5836(3) 0.3681(2) 0.2525(2) 0.0362(10) Uani 1 1 d . .
C14 C 0.5966(3) 0.4310(2) 0.3053(2) 0.0426(11) Uani 1 1 d . .
H14 H 0.6148 0.4739 0.3011 0.051 Uiso 1 1 calc R .
C13 C 0.5822(2) 0.4294(2) 0.3638(2) 0.0362(10) Uani 1 1 d . .
C1 C 0.8046(3) 0.1888(3) 0.4592(2) 0.0526(14) Uani 1 1 d . .
C16 C 0.5542(2) 0.3035(2) 0.2573(2) 0.0340(9) Uani 1 1 d . .
H16 H 0.5438 0.2622 0.2221 0.041 Uiso 1 1 calc R .
C18 C 0.5547(2) 0.3642(2) 0.3678(2) 0.0354(10) Uani 1 1 d . .
H18 H 0.5453 0.3618 0.4062 0.042 Uiso 1 1 calc R .
C63 C 0.3285(3) -0.3201(3) 0.1240(2) 0.0405(11) Uani 1 1 d . .
H63 H 0.3594 -0.2790 0.1226 0.049 Uiso 1 1 calc R .
C62 C 0.3022(3) -0.3824(3) 0.0688(2) 0.0417(11) Uani 1 1 d . .
C73 C -0.0702(3) -0.0880(3) 0.0270(2) 0.0499(14) Uani 1 1 d . .
H73 H -0.0939 -0.0830 0.0592 0.060 Uiso 1 1 calc R .
C51 C 0.4159(2) -0.0541(3) 0.4405(2) 0.0400(11) Uani 1 1 d . .
H51 H 0.4341 -0.0109 0.4754 0.048 Uiso 1 1 calc R .
C75 C -0.0750(2) -0.1323(3) -0.0859(2) 0.0418(11) Uani 1 1 d . .
H75 H -0.1021 -0.1574 -0.1296 0.050 Uiso 1 1 calc R .
C32 C 0.8869(3) 0.2245(3) 0.2031(2) 0.0427(11) Uani 1 1 d . .
C41 C 0.8476(3) -0.1356(3) 0.1509(2) 0.0428(11) Uani 1 1 d . .
H41 H 0.8029 -0.1351 0.1321 0.051 Uiso 1 1 calc R .
C31 C 0.7558(3) 0.3666(3) 0.1399(2) 0.0406(11) Uani 1 1 d . .
C6 C 0.8330(2) 0.1683(3) 0.4086(2) 0.0444(12) Uani 1 1 d . .
H6 H 0.8826 0.1767 0.4179 0.053 Uiso 1 1 calc R .
C44 C 0.6796(3) -0.3293(3) 0.0435(3) 0.0464(12) Uani 1 1 d . .
C65 C 0.2310(2) 0.1214(3) 0.3244(2) 0.0421(11) Uani 1 1 d . .
H65 H 0.2580 0.1471 0.3681 0.050 Uiso 1 1 calc R .
C2 C 0.7312(3) 0.1769(3) 0.4444(2) 0.0437(12) Uani 1 1 d . .
H2 H 0.7111 0.1911 0.4779 0.052 Uiso 1 1 calc R .
C49 C 0.6136(3) -0.3258(3) 0.0193(3) 0.0424(11) Uani 1 1 d . .
H49 H 0.6100 -0.2825 0.0281 0.051 Uiso 1 1 calc R .
C53 C 0.3674(3) -0.1795(3) 0.4007(2) 0.0461(12) Uani 1 1 d . .
H53 H 0.3535 -0.2206 0.4083 0.055 Uiso 1 1 calc R .
C21 C 0.5963(3) 0.4960(3) 0.4188(3) 0.0472(12) Uani 1 1 d . .
C52 C 0.3940(3) -0.1151(3) 0.4517(2) 0.0474(12) Uani 1 1 d . .
H52 H 0.3972 -0.1127 0.4940 0.057 Uiso 1 1 calc R .
C58 C 0.3096(3) -0.3177(3) 0.1815(3) 0.0470(12) Uani 1 1 d . .
C74 C -0.1105(3) -0.1254(3) -0.0381(2) 0.0486(13) Uani 1 1 d . .
H74 H -0.1613 -0.1460 -0.0498 0.058 Uiso 1 1 calc R .
C50 C 0.4800(3) -0.3832(2) -0.0450(2) 0.0390(11) Uani 1 1 d . .
C28 C 0.8245(3) 0.2972(3) 0.1682(2) 0.0442(11) Uani 1 1 d . .
H28 H 0.7847 0.2566 0.1397 0.053 Uiso 1 1 calc R .
C42 C 0.9050(3) -0.0735(3) 0.1908(3) 0.0460(12) Uani 1 1 d . .
C47 C 0.5588(3) -0.4514(3) -0.0302(3) 0.0531(14) Uani 1 1 d . .
H47 H 0.5183 -0.4925 -0.0563 0.064 Uiso 1 1 calc R .
C48 C 0.5530(3) -0.3867(3) -0.0180(2) 0.0427(11) Uani 1 1 d . .
C67 C 0.1174(3) 0.0733(3) 0.2386(2) 0.0540(15) Uani 1 1 d . .
H67 H 0.0688 0.0676 0.2246 0.065 Uiso 1 1 calc R .
C27 C 0.8861(3) 0.2926(3) 0.2049(3) 0.0509(13) Uani 1 1 d . .
C29 C 0.8239(3) 0.3616(3) 0.1749(3) 0.0494(13) Uani 1 1 d . .
C59 C 0.2610(3) -0.3798(3) 0.1822(3) 0.0609(15) Uani 1 1 d . .
H59 H 0.2476 -0.3791 0.2198 0.073 Uiso 1 1 calc R .
C61 C 0.2548(3) -0.4436(3) 0.0716(3) 0.0557(14) Uani 1 1 d . .
H61 H 0.2373 -0.4862 0.0361 0.067 Uiso 1 1 calc R .
C66 C 0.1595(3) 0.1162(4) 0.3028(3) 0.0652(18) Uani 1 1 d . .
H66 H 0.1401 0.1414 0.3312 0.078 Uiso 1 1 calc R .
C9 C 0.8560(3) 0.2245(5) 0.5296(3) 0.104(3) Uani 1 1 d . U
C40 C 0.8561(3) -0.1993(3) 0.1383(3) 0.0573(15) Uani 1 1 d . .
C45 C 0.6848(3) -0.3941(3) 0.0321(3) 0.0575(15) Uani 1 1 d . .
H45 H 0.7292 -0.3964 0.0486 0.069 Uiso 1 1 calc R .
C12 C 0.8181(4) 0.2510(5) 0.5786(3) 0.090(2) Uani 1 1 d . U
H12A H 0.7976 0.2812 0.5663 0.134 Uiso 1 1 calc GR .
H12B H 0.8530 0.2767 0.6213 0.134 Uiso 1 1 calc GR .
H12C H 0.7798 0.2119 0.5792 0.134 Uiso 1 1 calc GR .
C26 C 0.9474(3) 0.3547(3) 0.2421(3) 0.0630(16) Uani 1 1 d . .
H26 H 0.9891 0.3516 0.2640 0.076 Uiso 1 1 calc R .
C39 C 0.9234(4) -0.1990(4) 0.1653(4) 0.090(3) Uani 1 1 d . .
H39 H 0.9296 -0.2412 0.1553 0.108 Uiso 1 1 calc R .
C25 C 0.9494(4) 0.4197(4) 0.2480(4) 0.075(2) Uani 1 1 d . .
C30 C 0.8849(3) 0.4216(3) 0.2127(3) 0.0675(17) Uani 1 1 d . .
H30 H 0.8839 0.4648 0.2151 0.081 Uiso 1 1 calc R .
C46 C 0.6233(3) -0.4550(3) -0.0042(3) 0.0592(16) Uani 1 1 d . .
H46 H 0.6259 -0.4984 -0.0109 0.071 Uiso 1 1 calc R .
C37 C 0.9725(3) -0.0741(4) 0.2191(4) 0.077(2) Uani 1 1 d . .
H37 H 1.0115 -0.0322 0.2463 0.093 Uiso 1 1 calc R .
C60 C 0.2339(4) -0.4399(3) 0.1292(3) 0.0678(17) Uani 1 1 d . .
H60 H 0.2007 -0.4800 0.1302 0.081 Uiso 1 1 calc R .
C33 C 1.0163(4) 0.4868(4) 0.2892(5) 0.103(3) Uani 1 1 d . U
C23 C 0.5956(4) 0.4855(3) 0.4834(3) 0.081(2) Uani 1 1 d . .
H23A H 0.5509 0.4477 0.4766 0.121 Uiso 1 1 calc GR .
H23B H 0.5988 0.5278 0.5161 0.121 Uiso 1 1 calc GR .
H23C H 0.6365 0.4745 0.4977 0.121 Uiso 1 1 calc GR .
C35 C 1.0117(5) 0.5533(4) 0.2886(5) 0.134(4) Uani 1 1 d . U
H35A H 0.9950 0.5486 0.2442 0.201 Uiso 1 1 calc GR .
H35B H 1.0592 0.5907 0.3097 0.201 Uiso 1 1 calc GR .
H35C H 0.9780 0.5638 0.3114 0.201 Uiso 1 1 calc GR .
C36 C 1.0346(5) 0.4902(5) 0.3610(5) 0.133(3) Uani 1 1 d . U
H36A H 1.0007 0.5039 0.3815 0.200 Uiso 1 1 calc GR .
H36B H 1.0835 0.5238 0.3851 0.200 Uiso 1 1 calc GR .
H36C H 1.0309 0.4448 0.3602 0.200 Uiso 1 1 calc GR .
C10 C 0.9019(6) 0.1934(9) 0.5450(4) 0.194(6) Uani 1 1 d . U
H10A H 0.8738 0.1452 0.5361 0.292 Uiso 1 1 calc GR .
H10B H 0.9290 0.2174 0.5905 0.292 Uiso 1 1 calc GR .
H10C H 0.9351 0.1958 0.5192 0.292 Uiso 1 1 calc GR .
C38 C 0.9810(4) -0.1384(4) 0.2062(4) 0.095(3) Uani 1 1 d . .
H38 H 1.0252 -0.1395 0.2252 0.114 Uiso 1 1 calc R .
C22 C 0.5333(4) 0.5199(4) 0.4037(4) 0.089(3) Uani 1 1 d . .
H22A H 0.5298 0.5261 0.3630 0.134 Uiso 1 1 calc GR .
H22B H 0.5426 0.5635 0.4381 0.134 Uiso 1 1 calc GR .
H22C H 0.4882 0.4850 0.4005 0.134 Uiso 1 1 calc GR .
C24 C 0.6686(4) 0.5538(3) 0.4296(4) 0.089(2) Uani 1 1 d . .
H24A H 0.7083 0.5442 0.4496 0.134 Uiso 1 1 calc GR .
H24B H 0.6703 0.5980 0.4577 0.134 Uiso 1 1 calc GR .
H24C H 0.6729 0.5557 0.3883 0.134 Uiso 1 1 calc GR .
C11 C 0.9157(6) 0.2997(8) 0.5319(5) 0.205(6) Uani 1 1 d . U
H11A H 0.8893 0.3247 0.5169 0.308 Uiso 1 1 calc GR .
H11B H 0.9452 0.2893 0.5041 0.308 Uiso 1 1 calc GR .
H11C H 0.9465 0.3282 0.5759 0.308 Uiso 1 1 calc GR .
C34 C 1.0844(4) 0.4793(5) 0.2662(5) 0.112(3) Uani 1 1 d . U
H34A H 1.0901 0.4382 0.2694 0.168 Uiso 1 1 calc GR .
H34B H 1.1277 0.5200 0.2936 0.168 Uiso 1 1 calc GR .
H34C H 1.0766 0.4754 0.2217 0.168 Uiso 1 1 calc GR .
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
O27 Cu4 Cu3 86.98(8) . .
O27 Cu4 O30 94.90(13) . .
O27 Cu4 O25 173.81(12) . .
O27 Cu4 O26 88.97(13) . .
O27 Cu4 O28 89.61(13) . .
O30 Cu4 Cu3 175.53(11) . .
O25 Cu4 Cu3 86.83(8) . .
O25 Cu4 O30 91.29(13) . .
O25 Cu4 O26 89.90(13) . .
O25 Cu4 O28 89.63(14) . .
O26 Cu4 Cu3 80.24(9) . .
O26 Cu4 O30 103.82(14) . .
O26 Cu4 O28 162.30(12) . .
O28 Cu4 Cu3 82.06(9) . .
O28 Cu4 O30 93.88(14) . .
O21 Cu3 Cu4 81.53(8) . .
O21 Cu3 O29 96.62(13) . .
O23 Cu3 Cu4 81.37(8) . .
O23 Cu3 O21 162.90(12) . .
O23 Cu3 O29 100.42(13) . .
O29 Cu3 Cu4 174.63(13) . .
O22 Cu3 Cu4 88.13(9) . .
O22 Cu3 O21 89.80(13) . .
O22 Cu3 O23 89.58(13) . .
O22 Cu3 O29 96.92(14) . .
O22 Cu3 O24 174.25(13) . .
O24 Cu3 Cu4 86.13(9) . .
O24 Cu3 O21 88.95(13) . .
O24 Cu3 O23 89.96(13) . .
O24 Cu3 O29 88.80(15) . .
O20 Cu2 Cu1 170.27(10) . .
O15 Cu2 Cu1 82.26(8) . .
O15 Cu2 O20 89.65(13) . .
O15 Cu2 O16 88.58(13) . .
O18 Cu2 Cu1 86.33(9) . .
O18 Cu2 O20 98.95(13) . .
O18 Cu2 O15 88.75(13) . .
O18 Cu2 O17 89.11(13) . .
O18 Cu2 O16 169.61(13) . .
O17 Cu2 Cu1 85.45(9) . .
O17 Cu2 O20 102.72(13) . .
O17 Cu2 O15 167.63(12) . .
O17 Cu2 O16 91.35(14) . .
O16 Cu2 Cu1 83.37(9) . .
O16 Cu2 O20 91.07(14) . .
O5 Cu6 Cu5 84.83(9) . .
O5 Cu6 O10 97.21(13) . .
O7 Cu6 Cu5 84.35(10) . .
O7 Cu6 O5 169.18(14) . .
O7 Cu6 O8 89.29(15) . .
O7 Cu6 O10 93.60(14) . .
O6 Cu6 Cu5 84.68(10) . .
O6 Cu6 O5 89.45(15) . .
O6 Cu6 O7 89.42(15) . .
O6 Cu6 O8 166.96(13) . .
O6 Cu6 O10 98.44(14) . .
O8 Cu6 Cu5 82.28(9) . .
O8 Cu6 O5 89.39(14) . .
O8 Cu6 O10 94.58(14) . .
O10 Cu6 Cu5 176.26(10) . .
O19 Cu1 Cu2 173.04(9) . .
O11 Cu1 Cu2 86.95(9) . .
O11 Cu1 O19 98.03(14) . .
O11 Cu1 O12 88.84(14) . .
O11 Cu1 O14 89.21(15) . .
O12 Cu1 Cu2 85.19(9) . .
O12 Cu1 O19 99.71(14) . .
O13 Cu1 Cu2 83.01(9) . .
O13 Cu1 O19 91.97(14) . .
O13 Cu1 O11 169.96(13) . .
O13 Cu1 O12 90.35(15) . .
O13 Cu1 O14 89.42(17) . .
O14 Cu1 Cu2 82.33(11) . .
O14 Cu1 O19 92.84(15) . .
O14 Cu1 O12 167.45(14) . .
O1 Cu5 Cu6 86.04(9) . .
O1 Cu5 O2 89.86(14) . .
O1 Cu5 O3 169.23(13) . .
O1 Cu5 O9 96.26(14) . .
O4 Cu5 Cu6 84.20(10) . .
O4 Cu5 O1 90.21(14) . .
O4 Cu5 O2 167.57(14) . .
O4 Cu5 O3 89.16(15) . .
O4 Cu5 O9 100.23(14) . .
O2 Cu5 Cu6 83.41(10) . .
O2 Cu5 O3 88.47(16) . .
O2 Cu5 O9 92.12(15) . .
O3 Cu5 Cu6 83.20(10) . .
O3 Cu5 O9 94.43(14) . .
O9 Cu5 Cu6 174.98(11) . .
C71 O27 Cu4 121.1(3) . .
C8 O21 Cu3 123.9(3) . .
C8 O25 Cu4 121.2(3) . .
C71 O23 Cu3 123.8(3) . .
C78 O15 Cu2 125.1(3) 2_655 .
C78 O11 Cu1 120.1(3) 2_655 .
C32 O18 Cu2 120.4(3) . .
C7 O17 Cu2 121.1(3) . .
C57 O22 Cu3 119.9(3) . .
C57 O26 Cu4 126.0(3) . .
C43 O16 Cu2 123.0(3) . .
C19 O24 Cu3 122.3(3) . .
C43 O12 Cu1 121.7(3) . .
C19 O28 Cu4 123.8(3) . .
C31 O5 Cu6 121.5(3) . .
C64 O1 Cu5 120.0(3) 2_655 .
C50 O7 Cu6 121.5(3) 2_655 .
C50 O4 Cu5 121.6(3) 2_655 .
C20 O6 Cu6 122.8(3) . .
C7 O13 Cu1 124.4(3) . .
C31 O2 Cu5 123.1(3) . .
C64 O8 Cu6 124.6(3) 2_655 .
C20 O3 Cu5 123.3(3) . .
C32 O14 Cu1 125.0(4) . .
N4 N3 C54 112.7(4) . .
N5 N6 C72 112.9(4) . .
N6 N5 C68 112.7(4) . .
N3 N4 C58 114.4(4) . .
N2 N1 C40 113.7(5) . .
N1 N2 C44 115.6(5) . .
C54 C55 C56 120.7(4) . .
C69 C68 N5 114.5(4) . .
C67 C68 N5 125.1(4) . .
C67 C68 C69 120.3(4) . .
C55 C54 N3 124.4(4) . .
C55 C54 C53 120.4(5) . .
C53 C54 N3 115.2(4) . .
O17 C7 O13 125.3(4) . .
O17 C7 C5 118.3(4) . .
O13 C7 C5 116.4(4) . .
O16 C43 C42 116.4(4) . .
O12 C43 O16 126.0(5) . .
O12 C43 C42 117.6(4) . .
C77 C72 N6 124.2(4) . .
C77 C72 C73 120.5(4) . .
C73 C72 N6 115.3(4) . .
O15 C78 O11 125.5(4) 2_655 2_655
O15 C78 C76 116.7(4) 2_655 .
O11 C78 C76 117.8(4) 2_655 .
C70 C69 C68 120.1(4) . .
O27 C71 O23 126.7(4) . .
O27 C71 C70 115.7(3) . .
O23 C71 C70 117.6(4) . .
C16 C17 C19 121.0(4) . .
C16 C17 C18 120.1(4) . .
C18 C17 C19 118.9(4) . .
O21 C8 O25 126.3(4) . .
O21 C8 C3 118.2(3) . .
O25 C8 C3 115.5(3) . .
O1 C64 C62 117.1(4) 2_655 .
O8 C64 O1 126.6(4) 2_655 2_655
O8 C64 C62 116.2(4) 2_655 .
O24 C19 O28 125.5(4) . .
O24 C19 C17 116.7(4) . .
O28 C19 C17 117.8(4) . .
O22 C57 O26 125.5(4) . .
O22 C57 C56 117.0(4) . .
O26 C57 C56 117.4(4) . .
C4 C3 C8 120.3(3) . .
C4 C3 C2 120.4(4) . .
C2 C3 C8 119.2(4) . .
O6 C20 O3 125.6(5) . .
O6 C20 C15 116.6(4) . .
O3 C20 C15 117.9(4) . .
C5 C4 C3 119.4(4) . .
C69 C70 C71 119.7(4) . .
C65 C70 C69 119.6(4) . .
C65 C70 C71 120.6(4) . .
C4 C5 C7 121.7(4) . .
C4 C5 C6 119.6(4) . .
C6 C5 C7 118.6(4) . .
C76 C77 C72 120.0(4) . .
C55 C56 C57 120.2(4) . .
C55 C56 C51 119.2(4) . .
C51 C56 C57 120.6(4) . .
C77 C76 C78 120.5(4) . .
C77 C76 C75 119.7(4) . .
C75 C76 C78 119.8(4) . .
C14 C15 C20 120.0(4) . .
C16 C15 C20 119.7(4) . .
C16 C15 C14 120.2(4) . .
C13 C14 C15 120.9(4) . .
C14 C13 C21 120.1(4) . .
C18 C13 C14 117.5(4) . .
C18 C13 C21 122.4(4) . .
C6 C1 C2 118.4(4) . .
C6 C1 C9 118.8(4) . .
C2 C1 C9 122.8(5) . .
C17 C16 C15 119.4(4) . .
C13 C18 C17 121.8(4) . .
C62 C63 C58 121.8(4) . .
C63 C62 C64 119.6(4) . .
C63 C62 C61 118.2(5) . .
C61 C62 C64 122.2(5) . .
C74 C73 C72 119.7(4) . .
C52 C51 C56 120.3(5) . .
C74 C75 C76 120.1(4) . .
O18 C32 C27 117.5(4) . .
O14 C32 O18 125.7(5) . .
O14 C32 C27 116.7(5) . .
C42 C41 C40 120.2(5) . .
O5 C31 O2 126.2(4) . .
O5 C31 C29 117.1(4) . .
O2 C31 C29 116.7(4) . .
C1 C6 C5 121.6(4) . .
C49 C44 N2 115.4(4) . .
C49 C44 C45 120.3(5) . .
C45 C44 N2 124.2(5) . .
C70 C65 C66 120.2(4) . .
C1 C2 C3 120.6(4) . .
C48 C49 C44 119.9(4) . .
C52 C53 C54 118.7(5) . .
C13 C21 C23 112.0(5) . .
C13 C21 C22 108.7(4) . .
C13 C21 C24 112.2(5) . .
C22 C21 C23 105.2(5) . .
C24 C21 C23 108.9(5) . .
C24 C21 C22 109.6(6) . .
C53 C52 C51 120.7(5) . .
C63 C58 N4 115.1(4) . .
C63 C58 C59 118.4(5) . .
C59 C58 N4 126.4(5) . .
C73 C74 C75 120.0(4) . .
O7 C50 C48 115.4(4) 2_655 .
O4 C50 O7 128.0(4) 2_655 2_655
O4 C50 C48 116.6(4) 2_655 .
C29 C28 C27 119.5(5) . .
C41 C42 C43 120.8(4) . .
C41 C42 C37 120.0(5) . .
C37 C42 C43 119.0(5) . .
C46 C47 C48 120.6(6) . .
C49 C48 C50 120.1(4) . .
C49 C48 C47 119.6(5) . .
C47 C48 C50 120.3(5) . .
C68 C67 C66 119.8(4) . .
C28 C27 C32 121.4(5) . .
C26 C27 C32 120.5(5) . .
C26 C27 C28 118.1(5) . .
C28 C29 C31 119.5(5) . .
C28 C29 C30 120.5(5) . .
C30 C29 C31 119.9(5) . .
C60 C59 C58 120.6(6) . .
C62 C61 C60 119.4(5) . .
C67 C66 C65 119.7(5) . .
C1 C9 C11 104.0(7) . .
C12 C9 C1 112.0(5) . .
C12 C9 C11 102.1(7) . .
C10 C9 C1 115.7(7) . .
C10 C9 C12 118.9(7) . .
C10 C9 C11 101.1(9) . .
C41 C40 N1 124.1(5) . .
C39 C40 N1 116.8(6) . .
C39 C40 C41 119.2(6) . .
C46 C45 C44 119.4(5) . .
C25 C26 C27 123.5(5) . .
C38 C39 C40 121.9(6) . .
C26 C25 C30 116.1(6) . .
C26 C25 C33 122.8(6) . .
C30 C25 C33 121.1(6) . .
C29 C30 C25 122.0(6) . .
C47 C46 C45 120.2(5) . .
C42 C37 C38 119.6(6) . .
C59 C60 C61 121.4(6) . .
C25 C33 C36 107.6(7) . .
C25 C33 C34 108.3(7) . .
C35 C33 C25 116.9(6) . .
C35 C33 C36 110.4(8) . .
C35 C33 C34 108.6(8) . .
C36 C33 C34 104.3(7) . .
C39 C38 C37 119.0(6) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu4 Cu3 2.6507(6) .
Cu4 O27 1.932(3) .
Cu4 O30 2.123(3) .
Cu4 O25 1.936(3) .
Cu4 O26 1.987(3) .
Cu4 O28 2.010(3) .
Cu3 O21 2.014(3) .
Cu3 O23 2.002(3) .
Cu3 O29 2.152(3) .
Cu3 O22 1.926(3) .
Cu3 O24 1.947(3) .
Cu2 Cu1 2.6236(7) .
Cu2 O20 2.154(3) .
Cu2 O15 1.972(3) .
Cu2 O18 1.957(3) .
Cu2 O17 1.972(3) .
Cu2 O16 1.975(3) .
Cu6 Cu5 2.6383(7) .
Cu6 O5 1.977(3) .
Cu6 O7 1.962(3) .
Cu6 O6 1.952(3) .
Cu6 O8 1.968(3) .
Cu6 O10 2.118(3) .
Cu1 O19 2.141(3) .
Cu1 O11 1.963(3) .
Cu1 O12 1.974(3) .
Cu1 O13 1.952(3) .
Cu1 O14 1.966(3) .
Cu5 O1 1.964(3) .
Cu5 O4 1.964(3) .
Cu5 O2 1.968(3) .
Cu5 O3 1.969(3) .
Cu5 O9 2.163(4) .
O27 C71 1.250(5) .
O21 C8 1.250(5) .
O25 C8 1.270(5) .
O23 C71 1.267(5) .
O15 C78 1.267(5) 2_655
O11 C78 1.270(5) 2_655
O18 C32 1.266(6) .
O17 C7 1.251(5) .
O22 C57 1.265(5) .
O26 C57 1.267(5) .
O16 C43 1.265(5) .
O24 C19 1.259(5) .
O12 C43 1.241(6) .
O28 C19 1.264(5) .
O5 C31 1.237(6) .
O1 C64 1.264(5) 2_655
O7 C50 1.253(5) 2_655
O4 C50 1.252(6) 2_655
O6 C20 1.247(6) .
O13 C7 1.264(5) .
O2 C31 1.275(6) .
O8 C64 1.248(5) 2_655
O3 C20 1.259(5) .
O14 C32 1.250(6) .
N3 N4 1.253(5) .
N3 C54 1.433(7) .
N6 N5 1.277(5) .
N6 C72 1.440(6) .
N5 C68 1.434(6) .
N4 C58 1.413(7) .
N1 N2 1.241(6) .
N1 C40 1.426(8) .
N2 C44 1.420(7) .
C55 C54 1.367(6) .
C55 C56 1.377(7) .
C68 C69 1.395(6) .
C68 C67 1.370(7) .
C54 C53 1.404(6) .
C7 C5 1.500(6) .
C43 C42 1.492(7) .
C72 C77 1.390(6) .
C72 C73 1.390(6) .
C78 O15 1.267(5) 2_655
C78 O11 1.270(5) 2_655
C78 C76 1.496(6) .
C69 C70 1.382(6) .
C71 C70 1.491(5) .
C17 C19 1.489(6) .
C17 C16 1.384(6) .
C17 C18 1.417(6) .
C8 C3 1.515(6) .
C64 O1 1.264(5) 2_655
C64 O8 1.248(5) 2_655
C64 C62 1.490(6) .
C57 C56 1.504(6) .
C3 C4 1.388(6) .
C3 C2 1.405(6) .
C20 C15 1.503(6) .
C4 C5 1.372(6) .
C70 C65 1.379(6) .
C5 C6 1.411(6) .
C77 C76 1.370(6) .
C56 C51 1.391(6) .
C76 C75 1.406(6) .
C15 C14 1.422(6) .
C15 C16 1.391(6) .
C14 C13 1.406(7) .
C13 C18 1.389(6) .
C13 C21 1.493(7) .
C1 C6 1.378(7) .
C1 C2 1.379(7) .
C1 C9 1.537(7) .
C63 C62 1.397(7) .
C63 C58 1.401(7) .
C62 C61 1.403(7) .
C73 C74 1.383(7) .
C51 C52 1.377(7) .
C75 C74 1.386(6) .
C32 C27 1.475(7) .
C41 C42 1.374(7) .
C41 C40 1.398(8) .
C31 C29 1.513(7) .
C44 C49 1.381(7) .
C44 C45 1.393(7) .
C65 C66 1.395(6) .
C49 C48 1.378(7) .
C53 C52 1.377(8) .
C21 C23 1.543(8) .
C21 C22 1.539(8) .
C21 C24 1.519(8) .
C58 C59 1.406(7) .
C50 O7 1.253(5) 2_655
C50 O4 1.252(6) 2_655
C50 C48 1.526(7) .
C28 C27 1.415(7) .
C28 C29 1.366(7) .
C42 C37 1.403(7) .
C47 C48 1.394(7) .
C47 C46 1.365(7) .
C67 C66 1.391(7) .
C27 C26 1.399(8) .
C29 C30 1.375(8) .
C59 C60 1.342(9) .
C61 C60 1.418(8) .
C9 C12 1.517(9) .
C9 C10 1.361(12) .
C9 C11 1.682(16) .
C40 C39 1.384(8) .
C45 C46 1.384(8) .
C26 C25 1.366(9) .
C39 C38 1.363(10) .
C25 C30 1.420(8) .
C25 C33 1.520(10) .
C37 C38 1.410(9) .
C33 C35 1.483(11) .
C33 C36 1.569(13) .
C33 C34 1.582(13) .
