#------------------------------------------------------------------------------
#$Date: 2016-03-26 21:59:59 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180487 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/56/7215661.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_7215661
loop_
_publ_author_name
'Yang, Jie'
'Lutz, Martin'
'Grzech, Anna'
'Mulder, Fokko M.'
'Dingemans, Theo J.'
_publ_section_title
;
 Copper-based coordination polymers from thiophene and furan
 dicarboxylates with high isosteric heats of hydrogen adsorption
;
_journal_issue                   23
_journal_name_full               CrystEngComm
_journal_page_first              5121
_journal_paper_doi               10.1039/c4ce00145a
_journal_volume                  16
_journal_year                    2014
_chemical_formula_moiety         'C222 H166 Cu24 N10 O120'
_chemical_formula_sum            'C222 H166 Cu24 N10 O120'
_chemical_formula_weight         6418.60
_chemical_name_systematic
;
 ?
;
_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_method           SHELXL-2012
_cell_angle_alpha                110.166(4)
_cell_angle_beta                 112.898(3)
_cell_angle_gamma                102.544(2)
_cell_formula_units_Z            1
_cell_length_a                   21.4985(13)
_cell_length_b                   24.7145(14)
_cell_length_c                   24.8218(14)
_cell_measurement_reflns_used    51007
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      23.40
_cell_measurement_theta_min      1.60
_cell_volume                     10420.7(12)
_computing_cell_refinement       Peakref
_computing_data_collection       Apex2
_computing_data_reduction        'Eval15, SADABS-2012/1'
_computing_structure_refinement  'SHELXL-2012 (Sheldrick, 2012)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2012)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.807
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker Kappa ApexII'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0384
_diffrn_reflns_av_unetI/netI     0.0521
_diffrn_reflns_Laue_measured_fraction_full 0.807
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            86010
_diffrn_reflns_point_group_measured_fraction_full 0.807
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         23.413
_diffrn_reflns_theta_min         1.601
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    1.258
_exptl_absorpt_correction_T_max  0.7449
_exptl_absorpt_correction_T_min  0.6566
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS-2012/1
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.023
_exptl_crystal_description       needle
_exptl_crystal_F_000             3224
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.687
_refine_diff_density_min         -0.800
_refine_diff_density_rms         0.125
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1613
_refine_ls_number_reflns         30432
_refine_ls_number_restraints     190
_refine_ls_restrained_S_all      1.085
_refine_ls_R_factor_all          0.0969
_refine_ls_R_factor_gt           0.0712
_refine_ls_shift/su_max          0.019
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[σ²(Fo²)+(0.1662P)²+3.2625P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2220
_refine_ls_wR_factor_ref         0.2456
_reflns_Friedel_coverage         0.000
_reflns_number_gt                20697
_reflns_number_total             30432
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c4ce00145a2.cif
_cod_data_source_block           l0417a
_cod_depositor_comments
'Adding full bibliography for 7215659--7215661.cif.'
_cod_original_cell_volume        10420.7(11)
_cod_database_code               7215661
#BEGIN Tags that were not found in dictionaries:
_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.
;
#END Tags that were not found in dictionaries
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
_atom_site_refinement_flags_occupancy
Cu1 Cu 0.60542(4) 0.21399(4) 0.14409(4) 0.0384(2) Uani 1 1 d D . .
Cu2 Cu 0.57587(4) 0.28317(4) 0.23116(4) 0.0364(2) Uani 1 1 d . . .
Cu3 Cu 0.95111(5) 0.70738(4) 0.45602(4) 0.0448(2) Uani 1 1 d D . .
Cu4 Cu 0.83924(4) 0.65724(4) 0.46860(4) 0.0429(2) Uani 1 1 d D . .
Cu5 Cu 0.71220(5) 0.16662(4) 0.57879(4) 0.0416(2) Uani 1 1 d D . .
Cu6 Cu 0.65965(5) 0.24976(4) 0.56077(4) 0.0402(2) Uani 1 1 d D . .
Cu7 Cu 0.59432(5) 0.44512(5) 0.92734(4) 0.0467(2) Uani 1 1 d D . .
Cu8 Cu 0.57212(5) 0.45894(5) 0.82133(4) 0.0482(3) Uani 1 1 d D . .
Cu9 Cu 1.04917(4) 0.65542(4) 0.88368(4) 0.0371(2) Uani 1 1 d D . .
Cu1A Cu 0.91322(4) 0.61585(4) 0.78754(4) 0.0381(2) Uani 1 1 d . . .
Cu1B Cu 0.84071(4) 0.99140(4) 0.80741(4) 0.0392(2) Uani 1 1 d D . .
Cu1C Cu 0.75558(4) 0.87011(4) 0.73109(4) 0.0411(2) Uani 1 1 d D . .
O11 O 0.6927(3) 0.2922(2) 0.1875(2) 0.0476(12) Uani 1 1 d . . .
O21 O 0.6705(3) 0.3497(2) 0.2636(2) 0.0475(12) Uani 1 1 d . . .
O31 O 0.9173(3) 0.6205(2) 0.3897(3) 0.0615(15) Uani 1 1 d . . .
O41 O 0.8304(3) 0.5767(2) 0.4072(2) 0.0502(13) Uani 1 1 d . . .
C11 C 0.7704(4) 0.4003(3) 0.2552(4) 0.0488(19) Uani 1 1 d . . .
C21 C 0.7904(4) 0.4581(3) 0.3069(3) 0.0406(16) Uani 1 1 d . . .
H21 H 0.7651 0.4612 0.3311 0.049 Uiso 1 1 calc R U .
C31 C 0.8462(4) 0.5107(4) 0.3236(4) 0.0514(19) Uani 1 1 d . . .
C41 C 0.8850(5) 0.5061(4) 0.2893(5) 0.072(3) Uani 1 1 d . . .
H41 H 0.9251 0.5423 0.3019 0.086 Uiso 1 1 calc R U .
C51 C 0.8643(5) 0.4480(4) 0.2363(5) 0.082(3) Uani 1 1 d . . .
H51 H 0.8892 0.4450 0.2117 0.098 Uiso 1 1 calc R U .
C61 C 0.8083(5) 0.3956(4) 0.2198(4) 0.060(2) Uani 1 1 d . . .
H61 H 0.7950 0.3560 0.1844 0.072 Uiso 1 1 calc R U .
C71 C 0.7059(4) 0.3421(4) 0.2333(4) 0.0442(17) Uani 1 1 d . . .
C81 C 0.8677(4) 0.5747(3) 0.3786(4) 0.0459(18) Uani 1 1 d . . .
O12 O 0.6532(3) 0.1922(2) 0.2139(2) 0.0485(12) Uani 1 1 d . . .
O22 O 0.6262(3) 0.2486(2) 0.2862(2) 0.0514(13) Uani 1 1 d . . .
O32 O 0.7222(3) 0.1581(3) 0.5016(2) 0.0594(14) Uani 1 1 d . . .
O42 O 0.6799(3) 0.2302(2) 0.4878(2) 0.0525(13) Uani 1 1 d . . .
C12 C 0.6881(4) 0.1862(4) 0.3137(4) 0.0491(19) Uani 1 1 d . . .
C22 C 0.6821(4) 0.2010(3) 0.3704(3) 0.0482(18) Uani 1 1 d . . .
H22 H 0.6580 0.2275 0.3809 0.058 Uiso 1 1 calc R U .
C32 C 0.7132(5) 0.1751(4) 0.4123(4) 0.057(2) Uani 1 1 d . . .
C42 C 0.7492(7) 0.1388(6) 0.3976(5) 0.098(4) Uani 1 1 d . . .
H42 H 0.7718 0.1234 0.4268 0.118 Uiso 1 1 calc R U .
C52 C 0.7535(8) 0.1240(6) 0.3405(5) 0.111(5) Uani 1 1 d . . .
H52 H 0.7766 0.0967 0.3294 0.134 Uiso 1 1 calc R U .
C62 C 0.7240(6) 0.1491(5) 0.2993(5) 0.077(3) Uani 1 1 d . . .
H62 H 0.7289 0.1403 0.2611 0.093 Uiso 1 1 calc R U .
C72 C 0.6531(4) 0.2106(3) 0.2674(4) 0.0416(17) Uani 1 1 d . . .
C82 C 0.7048(4) 0.1894(4) 0.4718(3) 0.0468(18) Uani 1 1 d . . .
O13 O 0.6134(3) 0.3730(3) 0.8865(3) 0.0650(15) Uani 1 1 d . . .
O23 O 0.5946(3) 0.3846(3) 0.7966(3) 0.0638(15) Uani 1 1 d . . .
O33 O 0.6959(3) 0.1876(2) 0.6546(2) 0.0473(12) Uani 1 1 d . . .
O43 O 0.6484(3) 0.2564(2) 0.6368(2) 0.0518(13) Uani 1 1 d . . .
C13 C 0.6318(4) 0.3049(4) 0.8073(4) 0.060(2) Uani 1 1 d . . .
C23 C 0.6373(4) 0.2893(4) 0.7502(4) 0.0498(19) Uani 1 1 d . . .
H23 H 0.6253 0.3115 0.7258 0.060 Uiso 1 1 calc R U .
C33 C 0.6601(4) 0.2411(3) 0.7283(4) 0.0482(18) Uani 1 1 d . . .
C43 C 0.6767(5) 0.2075(4) 0.7648(4) 0.067(2) Uani 1 1 d . . .
H43 H 0.6921 0.1747 0.7505 0.080 Uiso 1 1 calc R U .
C53 C 0.6706(6) 0.2225(5) 0.8194(5) 0.084(3) Uani 1 1 d . . .
H53 H 0.6823 0.1999 0.8434 0.101 Uiso 1 1 calc R U .
C63 C 0.6480(6) 0.2696(5) 0.8420(5) 0.076(3) Uani 1 1 d . . .
H63 H 0.6432 0.2784 0.8802 0.092 Uiso 1 1 calc R U .
C73 C 0.6114(5) 0.3574(4) 0.8314(4) 0.057(2) Uani 1 1 d . . .
C83 C 0.6678(4) 0.2263(3) 0.6680(3) 0.0462(18) Uani 1 1 d . . .
O14 O 0.6969(3) 0.5002(3) 0.9592(3) 0.0606(15) Uani 1 1 d . . .
O24 O 0.6778(3) 0.5104(3) 0.8694(3) 0.0578(14) Uani 1 1 d . . .
O34 O 1.0012(3) 0.6346(2) 0.9306(2) 0.0443(12) Uani 1 1 d . . .
O44 O 0.8855(3) 0.6072(2) 0.8511(2) 0.0502(13) Uani 1 1 d . . .
C14 C 0.8001(4) 0.5530(4) 0.9572(4) 0.056(2) Uani 1 1 d . . .
C24 C 0.8271(4) 0.5697(3) 0.9203(4) 0.0451(18) Uani 1 1 d . . .
H24 H 0.7939 0.5605 0.8764 0.054 Uiso 1 1 calc R U .
C34 C 0.9031(4) 0.6001(3) 0.9476(3) 0.0433(17) Uani 1 1 d . . .
C44 C 0.9513(4) 0.6140(4) 1.0118(4) 0.057(2) Uani 1 1 d . . .
H44 H 1.0031 0.6336 1.0300 0.069 Uiso 1 1 calc R U .
C54 C 0.9237(5) 0.5991(4) 1.0505(4) 0.074(3) Uani 1 1 d . . .
H54 H 0.9564 0.6097 1.0951 0.088 Uiso 1 1 calc R U .
C64 C 0.8489(5) 0.5690(5) 1.0222(4) 0.071(3) Uani 1 1 d . . .
H64 H 0.8299 0.5588 1.0479 0.085 Uiso 1 1 calc R U .
C74 C 0.7182(4) 0.5184(4) 0.9257(4) 0.0471(18) Uani 1 1 d . . .
C84 C 0.9312(4) 0.6147(3) 0.9061(4) 0.0414(17) Uani 1 1 d . . .
O15 O 1.0455(3) 0.7386(2) 0.9139(2) 0.0487(12) Uani 1 1 d . . .
O25 O 0.9313(3) 0.7053(2) 0.8283(3) 0.0520(13) Uani 1 1 d . . .
O35 O 0.9044(3) 0.9614(2) 0.8613(2) 0.0511(13) Uani 1 1 d . . .
O45 O 0.8337(3) 0.8586(2) 0.7930(2) 0.0516(13) Uani 1 1 d . . .
C15 C 0.9962(4) 0.8140(3) 0.9040(4) 0.0436(17) Uani 1 1 d . . .
C25 C 0.9413(4) 0.8267(3) 0.8657(3) 0.0417(17) Uani 1 1 d . . .
H25 H 0.8988 0.7934 0.8257 0.050 Uiso 1 1 calc R U .
C35 C 0.9489(4) 0.8899(3) 0.8863(4) 0.0448(17) Uani 1 1 d . . .
C45 C 1.0112(4) 0.9379(3) 0.9462(4) 0.0498(19) Uani 1 1 d . . .
H45 H 1.0173 0.9805 0.9599 0.060 Uiso 1 1 calc R U .
C55 C 1.0631(4) 0.9243(4) 0.9849(4) 0.054(2) Uani 1 1 d . . .
H55 H 1.1039 0.9572 1.0264 0.065 Uiso 1 1 calc R U .
C65 C 1.0575(4) 0.8630(4) 0.9649(3) 0.0514(19) Uani 1 1 d . . .
H65 H 1.0947 0.8541 0.9920 0.062 Uiso 1 1 calc R U .
C75 C 0.9905(4) 0.7469(3) 0.8795(4) 0.0462(18) Uani 1 1 d . . .
C85 C 0.8910(4) 0.9045(3) 0.8431(3) 0.0418(17) Uani 1 1 d . . .
O16 O 0.3922(3) 0.8926(2) 0.4813(2) 0.0562(14) Uani 1 1 d . . .
O26 O 0.4355(3) 0.8222(2) 0.4998(2) 0.0541(13) Uani 1 1 d . . .
O36 O 0.7598(3) 0.9989(2) 0.7394(2) 0.0523(13) Uani 1 1 d . . .
O46 O 0.6870(2) 0.8948(2) 0.6769(2) 0.0535(13) Uani 1 1 d . . .
C16 C 0.5176(4) 0.9297(3) 0.5610(3) 0.0454(18) Uani 1 1 d . . .
C26 C 0.5735(4) 0.9177(3) 0.5987(3) 0.0455(18) Uani 1 1 d . . .
H26 H 0.5652 0.8756 0.5905 0.055 Uiso 1 1 calc R U .
C36 C 0.6422(4) 0.9662(3) 0.6489(3) 0.0446(18) Uani 1 1 d . . .
C46 C 0.6548(4) 1.0263(4) 0.6584(4) 0.057(2) Uani 1 1 d . . .
H46 H 0.7021 1.0593 0.6916 0.069 Uiso 1 1 calc R U .
C56 C 0.5989(5) 1.0400(4) 0.6198(4) 0.075(3) Uani 1 1 d . . .
H56 H 0.6077 1.0817 0.6264 0.090 Uiso 1 1 calc R U .
C66 C 0.5297(5) 0.9901(4) 0.5712(4) 0.065(2) Uani 1 1 d . . .
H66 H 0.4908 0.9982 0.5450 0.078 Uiso 1 1 calc R U .
C76 C 0.4424(4) 0.8771(4) 0.5100(3) 0.0483(19) Uani 1 1 d . . .
C86 C 0.7006(4) 0.9520(4) 0.6911(3) 0.0472(19) Uani 1 1 d . . .
O17 O 0.5126(3) 0.1471(2) 0.1125(2) 0.0553(14) Uani 1 1 d . . .
O27 O 0.4859(2) 0.2061(2) 0.1841(2) 0.0468(12) Uani 1 1 d . . .
O37 O 0.2138(2) 0.0088(2) 0.1459(2) 0.0461(12) Uani 1 1 d . . .
O47 O 0.2834(3) 0.1112(2) 0.2069(2) 0.0503(13) Uani 1 1 d . . .
C17 C 0.4046(4) 0.1002(4) 0.1129(3) 0.0490(19) Uani 1 1 d . . .
C27 C 0.3640(4) 0.1046(3) 0.1437(4) 0.0465(18) Uani 1 1 d . . .
H27 H 0.3770 0.1439 0.1794 0.056 Uiso 1 1 calc R U .
C37 C 0.3036(4) 0.0520(4) 0.1231(4) 0.0473(18) Uani 1 1 d . . .
C47 C 0.2821(4) -0.0034(4) 0.0701(4) 0.070(3) Uani 1 1 d . . .
H47 H 0.2403 -0.0389 0.0561 0.084 Uiso 1 1 calc R U .
C57 C 0.3207(5) -0.0088(5) 0.0359(5) 0.097(4) Uani 1 1 d . . .
H57 H 0.3052 -0.0477 -0.0015 0.117 Uiso 1 1 calc R U .
C67 C 0.3817(5) 0.0430(4) 0.0570(5) 0.091(4) Uani 1 1 d . . .
H67 H 0.4082 0.0400 0.0339 0.109 Uiso 1 1 calc R U .
C77 C 0.4732(4) 0.1556(3) 0.1382(3) 0.0422(17) Uani 1 1 d . . .
C87 C 0.2632(4) 0.0579(3) 0.1621(3) 0.0416(17) Uani 1 1 d . . .
O18 O 0.4280(3) 0.4818(3) 0.0452(3) 0.0591(14) Uani 1 1 d . . .
O28 O 0.4447(3) 0.4681(3) 0.1329(3) 0.0593(14) Uani 1 1 d . . .
O38 O 0.5512(3) 0.2463(3) 0.0885(2) 0.0552(13) Uani 1 1 d . . .
O48 O 0.5292(3) 0.3079(2) 0.1641(2) 0.0539(13) Uani 1 1 d . . .
C18 C 0.4601(4) 0.3982(4) 0.0532(4) 0.0492(19) Uani 1 1 d . . .
C28 C 0.4803(4) 0.3664(4) 0.0889(4) 0.0479(19) Uani 1 1 d . . .
H28 H 0.4793 0.3783 0.1292 0.057 Uiso 1 1 calc R U .
C38 C 0.5017(4) 0.3183(4) 0.0684(4) 0.0457(18) Uani 1 1 d . . .
C48 C 0.5012(4) 0.3004(4) 0.0089(4) 0.055(2) Uani 1 1 d . . .
H48 H 0.5145 0.2664 -0.0066 0.066 Uiso 1 1 calc R U .
C58 C 0.4818(5) 0.3306(4) -0.0290(4) 0.061(2) Uani 1 1 d . . .
H58 H 0.4820 0.3175 -0.0697 0.073 Uiso 1 1 calc R U .
C68 C 0.4623(4) 0.3805(4) -0.0063(4) 0.061(2) Uani 1 1 d . . .
H68 H 0.4504 0.4025 -0.0309 0.073 Uiso 1 1 calc R U .
C78 C 0.4433(4) 0.4522(4) 0.0793(4) 0.0478(19) Uani 1 1 d . . .
C88 C 0.5300(4) 0.2885(4) 0.1094(4) 0.0490(19) Uani 1 1 d . . .
O19 O 0.8883(3) 0.9787(2) 0.7541(3) 0.0592(14) Uani 1 1 d . . .
O29 O 0.8126(3) 0.8761(2) 0.6861(2) 0.0537(13) Uani 1 1 d . . .
O39 O 0.9662(3) 0.7869(3) 0.5241(3) 0.0689(17) Uani 1 1 d . . .
O49 O 0.8651(3) 0.7461(2) 0.5266(2) 0.0561(14) Uani 1 1 d . . .
C19 C 0.9107(5) 0.9194(4) 0.6729(4) 0.063(2) Uani 1 1 d . . .
C29 C 0.8942(4) 0.8612(4) 0.6239(4) 0.057(2) Uani 1 1 d . . .
H29 H 0.8529 0.8255 0.6102 0.068 Uiso 1 1 calc R U .
C39 C 0.9372(5) 0.8541(4) 0.5942(4) 0.068(2) Uani 1 1 d . . .
C49 C 0.9984(6) 0.9081(5) 0.6150(5) 0.100(4) Uani 1 1 d . . .
H49 H 1.0284 0.9053 0.5953 0.120 Uiso 1 1 calc R U .
C59 C 1.0130(7) 0.9646(5) 0.6645(6) 0.121(5) Uani 1 1 d . . .
H59 H 1.0547 1.0006 0.6795 0.146 Uiso 1 1 calc R U .
C69 C 0.9713(5) 0.9714(4) 0.6927(5) 0.082(3) Uani 1 1 d . . .
H69 H 0.9831 1.0117 0.7262 0.098 Uiso 1 1 calc R U .
C79 C 0.8669(4) 0.9255(4) 0.7068(4) 0.0495(19) Uani 1 1 d . . .
C89 C 0.9225(4) 0.7912(4) 0.5444(4) 0.059(2) Uani 1 1 d . . .
O1A O 1.0084(3) 0.6933(3) 0.5278(3) 0.0720(17) Uani 1 1 d . . .
O2A O 0.9156(3) 0.6583(3) 0.5441(2) 0.0559(14) Uani 1 1 d . . .
O3A O 1.0793(3) 0.6721(2) 0.8238(3) 0.0493(12) Uani 1 1 d . . .
O4A O 0.9632(3) 0.6325(3) 0.7398(2) 0.0530(13) Uani 1 1 d . . .
C1A C 1.0359(4) 0.6863(4) 0.6266(4) 0.060(2) Uani 1 1 d . . .
C2A C 1.0103(4) 0.6666(4) 0.6632(4) 0.057(2) Uani 1 1 d . . .
H2A H 0.9588 0.6448 0.6447 0.068 Uiso 1 1 calc R U .
C3A C 1.0598(4) 0.6786(4) 0.7272(4) 0.054(2) Uani 1 1 d . . .
C4A C 1.1348(4) 0.7121(5) 0.7541(5) 0.072(3) Uani 1 1 d . . .
H4A H 1.1687 0.7220 0.7981 0.087 Uiso 1 1 calc R U .
C5A C 1.1609(5) 0.7314(5) 0.7182(5) 0.085(3) Uani 1 1 d . . .
H5A H 1.2124 0.7535 0.7368 0.102 Uiso 1 1 calc R U .
C6A C 1.1110(5) 0.7181(5) 0.6544(5) 0.079(3) Uani 1 1 d . . .
H6A H 1.1288 0.7311 0.6295 0.095 Uiso 1 1 calc R U .
C7A C 0.9827(4) 0.6781(4) 0.5611(4) 0.057(2) Uani 1 1 d . . .
C8A C 1.0311(4) 0.6594(4) 0.7656(4) 0.0491(19) Uani 1 1 d . . .
O1B O 0.8087(3) 0.2382(2) 0.6359(2) 0.0520(13) Uani 1 1 d . . .
O2B O 0.7633(3) 0.3093(2) 0.6233(2) 0.0493(12) Uani 1 1 d . . .
O3B O 1.0343(2) 0.5668(2) 0.8400(2) 0.0437(12) Uani 1 1 d . . .
O4B O 0.9155(3) 0.5326(2) 0.7634(2) 0.0493(12) Uani 1 1 d . . .
C1B C 0.8898(4) 0.3466(3) 0.6989(3) 0.0444(18) Uani 1 1 d . . .
C2B C 0.8964(4) 0.4084(3) 0.7182(3) 0.0440(17) Uani 1 1 d . . .
H2B H 0.8550 0.4172 0.6978 0.053 Uiso 1 1 calc R U .
C3B C 0.9651(4) 0.4573(3) 0.7682(3) 0.0419(17) Uani 1 1 d . . .
C4B C 1.0258(4) 0.4443(3) 0.7960(3) 0.0472(18) Uani 1 1 d . . .
H4B H 1.0722 0.4778 0.8304 0.057 Uiso 1 1 calc R U .
C5B C 1.0191(4) 0.3819(4) 0.7736(4) 0.059(2) Uani 1 1 d . . .
H5B H 1.0613 0.3732 0.7911 0.071 Uiso 1 1 calc R U .
C6B C 0.9509(4) 0.3331(4) 0.7260(4) 0.057(2) Uani 1 1 d . . .
H6B H 0.9456 0.2906 0.7118 0.068 Uiso 1 1 calc R U .
C7B C 0.8142(4) 0.2938(3) 0.6481(3) 0.0443(18) Uani 1 1 d . . .
C8B C 0.9718(4) 0.5237(3) 0.7917(3) 0.0414(17) Uani 1 1 d . . .
O1C O 0.4884(3) 0.3905(3) 0.8745(3) 0.0601(15) Uani 1 1 d . . .
O2C O 0.4712(3) 0.4048(3) 0.7864(3) 0.0605(15) Uani 1 1 d . . .
O3C O 0.1251(3) 0.2823(3) 0.6107(3) 0.0626(15) Uani 1 1 d . . .
O4C O 0.2219(3) 0.3350(2) 0.6082(2) 0.0537(13) Uani 1 1 d . . .
C1C C 0.3671(4) 0.3389(4) 0.7807(4) 0.055(2) Uani 1 1 d . . .
C2C C 0.3195(4) 0.3388(4) 0.7222(4) 0.0520(19) Uani 1 1 d . . .
H2C H 0.3388 0.3631 0.7055 0.062 Uiso 1 1 calc R U .
C3C C 0.2448(4) 0.3031(4) 0.6897(4) 0.054(2) Uani 1 1 d . . .
C4C C 0.2176(5) 0.2674(4) 0.7142(4) 0.074(3) Uani 1 1 d . . .
H4C H 0.1661 0.2424 0.6917 0.089 Uiso 1 1 calc R U .
C5C C 0.2646(6) 0.2679(5) 0.7706(5) 0.094(4) Uani 1 1 d . . .
H5C H 0.2465 0.2419 0.7864 0.112 Uiso 1 1 calc R U .
C6C C 0.3397(5) 0.3072(5) 0.8049(5) 0.085(3) Uani 1 1 d . . .
H6C H 0.3716 0.3111 0.8466 0.102 Uiso 1 1 calc R U .
C7C C 0.4491(4) 0.3809(4) 0.8165(4) 0.052(2) Uani 1 1 d . . .
C8C C 0.1924(5) 0.3075(4) 0.6325(4) 0.057(2) Uani 1 1 d . . .
O1D O 0.6339(3) 0.1583(3) 0.0782(3) 0.0763(17) Uiso 1 1 d D . .
N1D N 0.7421(9) 0.1690(9) 0.0759(10) 0.232(16) Uiso 0.5 1 d D . P
C1D C 0.6770(9) 0.1735(8) 0.0628(9) 0.32(3) Uiso 0.5 1 d D . P
H1D H 0.6634 0.1930 0.0356 0.386 Uiso 0.5 1 calc R U P
C2D C 0.7710(18) 0.1398(17) 0.1177(17) 0.223(19) Uiso 0.5 1 d D . P
H2D H 0.8175 0.1387 0.1206 0.335 Uiso 0.5 1 calc R U P
H3D H 0.7349 0.0967 0.0977 0.335 Uiso 0.5 1 calc R U P
H4D H 0.7799 0.1647 0.1624 0.335 Uiso 0.5 1 calc R U P
C3D C 0.7806(15) 0.1934(15) 0.0468(16) 0.24(2) Uiso 0.5 1 d D . P
H5D H 0.8247 0.1844 0.0565 0.359 Uiso 0.5 1 calc R U P
H6D H 0.7952 0.2392 0.0659 0.359 Uiso 0.5 1 calc R U P
H7D H 0.7477 0.1733 -0.0015 0.359 Uiso 0.5 1 calc R U P
O1E O 0.5500(4) 0.3361(3) 0.3020(4) 0.092(2) Uiso 1 1 d . . .
O1F O 0.6708(4) 0.7750(3) 0.6710(3) 0.105(2) Uiso 1 1 d D . .
N1F N 0.5407(6) 0.7358(7) 0.6147(7) 0.107(6) Uiso 0.5 1 d D . P
C1F C 0.6094(5) 0.7737(6) 0.6651(7) 0.061(4) Uiso 0.5 1 d D . P
H1F H 0.6127 0.8048 0.7028 0.073 Uiso 0.5 1 calc R U P
C2F C 0.4739(7) 0.7383(9) 0.6129(9) 0.088(6) Uiso 0.5 1 d D . P
H2F H 0.4332 0.7153 0.5667 0.131 Uiso 0.5 1 calc R U P
H3F H 0.4803 0.7824 0.6326 0.131 Uiso 0.5 1 calc R U P
H4F H 0.4627 0.7189 0.6383 0.131 Uiso 0.5 1 calc R U P
C3F C 0.5341(19) 0.6869(19) 0.5555(14) 0.90(14) Uiso 0.5 1 d D . P
H5F H 0.4831 0.6673 0.5185 1.355 Uiso 0.5 1 calc R U P
H6F H 0.5475 0.6547 0.5656 1.355 Uiso 0.5 1 calc R U P
H7F H 0.5674 0.7063 0.5431 1.355 Uiso 0.5 1 calc R U P
O1G O 0.7573(4) 0.6215(4) 0.4907(4) 0.104(2) Uiso 1 1 d D . .
N1G N 0.7777(14) 0.6523(10) 0.5996(8) 0.212(14) Uiso 0.5 1 d D . P
C1G C 0.7670(7) 0.6551(11) 0.5446(6) 0.192(15) Uiso 0.5 1 d D . P
H1G H 0.7670 0.6947 0.5485 0.230 Uiso 0.5 1 calc R U P
C2G C 0.7867(11) 0.7068(10) 0.6537(8) 0.101(7) Uiso 0.5 1 d D . P
H2G H 0.7735 0.6937 0.6822 0.152 Uiso 0.5 1 calc R U P
H3G H 0.7544 0.7261 0.6356 0.152 Uiso 0.5 1 calc R U P
H4G H 0.8382 0.7375 0.6799 0.152 Uiso 0.5 1 calc R U P
C3G C 0.780(5) 0.5952(19) 0.604(2) 1.06(18) Uiso 0.5 1 d D . P
H5G H 0.7752 0.5962 0.6420 1.597 Uiso 0.5 1 calc R U P
H6G H 0.8265 0.5928 0.6094 1.597 Uiso 0.5 1 calc R U P
H7G H 0.7385 0.5581 0.5629 1.597 Uiso 0.5 1 calc R U P
O1H O 0.6262(3) 0.3247(3) 0.5583(3) 0.0831(18) Uiso 1 1 d D . .
N1H N 0.6855(13) 0.4293(8) 0.6529(10) 0.31(2) Uiso 0.5 1 d D . P
C1H C 0.6420(11) 0.3701(6) 0.6075(5) 0.120(8) Uiso 0.5 1 d D . P
H1H H 0.6063 0.3575 0.6193 0.144 Uiso 0.5 1 calc R U P
C2H C 0.6711(10) 0.4607(8) 0.7058(8) 0.079(5) Uiso 0.5 1 d D . P
H2H H 0.7031 0.5059 0.7307 0.119 Uiso 0.5 1 calc R U P
H3H H 0.6812 0.4425 0.7359 0.119 Uiso 0.5 1 calc R U P
H4H H 0.6192 0.4549 0.6861 0.119 Uiso 0.5 1 calc R U P
C3H C 0.747(3) 0.464(2) 0.649(3) 0.86(13) Uiso 0.5 1 d D . P
H5H H 0.7708 0.5079 0.6835 1.293 Uiso 0.5 1 calc R U P
H6H H 0.7290 0.4609 0.6053 1.293 Uiso 0.5 1 calc R U P
H7H H 0.7836 0.4448 0.6569 1.293 Uiso 0.5 1 calc R U P
O1I O 0.8044(5) 0.5861(4) 0.7100(4) 0.125(3) Uiso 1 1 d . . .
O1J O 1.0351(3) 0.7493(3) 0.4392(3) 0.0715(16) Uiso 1 1 d D . .
N1J N 1.0432(6) 0.8090(5) 0.3880(6) 0.081(4) Uiso 0.5 1 d D . P
C1J C 1.0101(6) 0.7564(6) 0.3883(6) 0.069(5) Uiso 0.5 1 d D . P
H1J H 0.9666 0.7235 0.3489 0.083 Uiso 0.5 1 calc R U P
C2J C 1.1090(8) 0.8574(7) 0.4491(7) 0.086(6) Uiso 0.5 1 d D . P
H2J H 1.1289 0.8927 0.4426 0.130 Uiso 0.5 1 calc R U P
H3J H 1.1460 0.8401 0.4621 0.130 Uiso 0.5 1 calc R U P
H4J H 1.0969 0.8723 0.4843 0.130 Uiso 0.5 1 calc R U P
C3J C 1.0087(12) 0.8114(11) 0.3259(9) 0.173(13) Uiso 0.5 1 d D . P
H5J H 1.0382 0.8512 0.3311 0.259 Uiso 0.5 1 calc R U P
H6J H 0.9588 0.8089 0.3146 0.259 Uiso 0.5 1 calc R U P
H7J H 1.0061 0.7759 0.2902 0.259 Uiso 0.5 1 calc R U P
O1K O 0.7541(3) 0.0988(3) 0.5942(3) 0.0716(16) Uiso 1 1 d D . .
N1K N 0.7360(9) -0.0040(6) 0.5612(8) 0.145(8) Uiso 0.5 1 d D . P
C1K C 0.7141(7) 0.0428(4) 0.5569(6) 0.079(5) Uiso 0.5 1 d D . P
H1K H 0.6654 0.0313 0.5233 0.095 Uiso 0.5 1 calc R U P
C2K C 0.8098(9) 0.0140(10) 0.6121(9) 0.096(7) Uiso 0.5 1 d D . P
H2K H 0.8182 -0.0239 0.6100 0.145 Uiso 0.5 1 calc R U P
H3K H 0.8163 0.0392 0.6558 0.145 Uiso 0.5 1 calc R U P
H4K H 0.8452 0.0391 0.6053 0.145 Uiso 0.5 1 calc R U P
C3K C 0.6818(15) -0.0682(7) 0.5131(13) 0.29(3) Uiso 0.5 1 d D . P
H5K H 0.7031 -0.0979 0.5212 0.442 Uiso 0.5 1 calc R U P
H6K H 0.6678 -0.0749 0.4680 0.442 Uiso 0.5 1 calc R U P
H7K H 0.6379 -0.0753 0.5178 0.442 Uiso 0.5 1 calc R U P
O1L O 0.6290(3) 0.4503(2) 1.0231(2) 0.0590(14) Uiso 1 1 d D . .
N1L N 0.7012(4) 0.5144(3) 1.1361(3) 0.024(2) Uiso 0.5 1 d D . P
C1L C 0.6805(4) 0.4998(4) 1.0727(3) 0.020(2) Uiso 0.5 1 d D . P
H1L H 0.7071 0.5296 1.0650 0.024 Uiso 0.5 1 calc R U P
C2L C 0.6607(7) 0.4694(6) 1.1474(7) 0.050(4) Uiso 0.5 1 d D . P
H2L H 0.6805 0.4857 1.1954 0.075 Uiso 0.5 1 calc R U P
H3L H 0.6656 0.4295 1.1290 0.075 Uiso 0.5 1 calc R U P
H4L H 0.6085 0.4621 1.1256 0.075 Uiso 0.5 1 calc R U P
C3L C 0.7628(6) 0.5738(5) 1.1914(6) 0.057(4) Uiso 0.5 1 d D . P
H5L H 0.7686 0.5767 1.2336 0.085 Uiso 0.5 1 calc R U P
H6L H 0.7526 0.6093 1.1869 0.085 Uiso 0.5 1 calc R U P
H7L H 0.8083 0.5752 1.1907 0.085 Uiso 0.5 1 calc R U P
O1M O 0.5366(4) 0.4738(4) 0.7353(3) 0.111(2) Uiso 1 1 d D . .
N1M N 0.4343(7) 0.4962(7) 0.6805(6) 0.094(5) Uiso 0.5 1 d D . P
C1M C 0.4799(6) 0.4855(5) 0.7245(6) 0.066(5) Uiso 0.5 1 d D . P
H1M H 0.4669 0.4870 0.7573 0.079 Uiso 0.5 1 calc R U P
C2M C 0.3719(8) 0.5090(8) 0.6783(9) 0.090(6) Uiso 0.5 1 d D . P
H2M H 0.3482 0.5155 0.6398 0.135 Uiso 0.5 1 calc R U P
H3M H 0.3882 0.5471 0.7192 0.135 Uiso 0.5 1 calc R U P
H4M H 0.3365 0.4732 0.6743 0.135 Uiso 0.5 1 calc R U P
C3M C 0.450(2) 0.495(3) 0.6272(17) 0.64(8) Uiso 0.5 1 d D . P
H5M H 0.4134 0.5035 0.5967 0.960 Uiso 0.5 1 calc R U P
H6M H 0.4484 0.4535 0.6027 0.960 Uiso 0.5 1 calc R U P
H7M H 0.4996 0.5274 0.6471 0.960 Uiso 0.5 1 calc R U P
O1N O 1.1587(2) 0.6812(2) 0.9601(2) 0.0593(14) Uiso 1 1 d D . .
N1N N 1.2547(5) 0.6575(4) 0.9654(4) 0.050(3) Uiso 0.5 1 d D . P
C1N C 1.2167(4) 0.6940(5) 0.9634(4) 0.043(3) Uiso 0.5 1 d D . P
H1N H 1.2379 0.7327 0.9648 0.051 Uiso 0.5 1 calc R U P
C2N C 1.2238(8) 0.5978(5) 0.9631(7) 0.059(4) Uiso 0.5 1 d D . P
H2N H 1.2577 0.5767 0.9644 0.089 Uiso 0.5 1 calc R U P
H3N H 1.1761 0.5710 0.9218 0.089 Uiso 0.5 1 calc R U P
H4N H 1.2169 0.6055 1.0014 0.089 Uiso 0.5 1 calc R U P
C3N C 1.3265(6) 0.6765(8) 0.9698(8) 0.100(7) Uiso 0.5 1 d D . P
H5N H 1.3457 0.6442 0.9711 0.150 Uiso 0.5 1 calc R U P
H6N H 1.3609 0.7168 1.0103 0.150 Uiso 0.5 1 calc R U P
H7N H 1.3209 0.6815 0.9308 0.150 Uiso 0.5 1 calc R U P
O1O O 0.9023(3) 1.09123(19) 0.8652(2) 0.0496(12) Uiso 1 1 d D . .
N1O N 0.8939(4) 1.1836(3) 0.9089(3) 0.024(2) Uiso 0.5 1 d D . P
C1O C 0.8655(4) 1.1209(3) 0.8735(3) 0.013(2) Uiso 0.5 1 d D . P
H1O H 0.8139 1.0982 0.8537 0.015 Uiso 0.5 1 calc R U P
C2O C 0.9721(4) 1.2192(5) 0.9394(5) 0.030(3) Uiso 0.5 1 d D . P
H2O H 0.9840 1.2643 0.9631 0.045 Uiso 0.5 1 calc R U P
H3O H 0.9857 1.2113 0.9049 0.045 Uiso 0.5 1 calc R U P
H4O H 0.9997 1.2062 0.9709 0.045 Uiso 0.5 1 calc R U P
C3O C 0.8445(7) 1.2143(6) 0.9155(6) 0.050(4) Uiso 0.5 1 d D . P
H5O H 0.8729 1.2600 0.9423 0.075 Uiso 0.5 1 calc R U P
H6O H 0.8209 1.1992 0.9373 0.075 Uiso 0.5 1 calc R U P
H7O H 0.8064 1.2042 0.8713 0.075 Uiso 0.5 1 calc R U P
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
O17 Cu1 O38 89.7(2) . .
O17 Cu1 O11 168.2(2) . .
O38 Cu1 O11 87.7(2) . .
O17 Cu1 O12 88.2(2) . .
O38 Cu1 O12 166.8(2) . .
O11 Cu1 O12 91.7(2) . .
O17 Cu1 O1D 95.9(2) . .
O38 Cu1 O1D 98.7(2) . .
O11 Cu1 O1D 95.9(2) . .
O12 Cu1 O1D 94.4(2) . .
O17 Cu1 Cu2 85.17(16) . .
O38 Cu1 Cu2 84.15(15) . .
O11 Cu1 Cu2 83.07(14) . .
O12 Cu1 Cu2 82.69(14) . .
O1D Cu1 Cu2 176.92(17) . .
O48 Cu2 O22 169.4(2) . .
O48 Cu2 O27 90.0(2) . .
O22 Cu2 O27 88.4(2) . .
O48 Cu2 O21 88.2(2) . .
O22 Cu2 O21 91.1(2) . .
O27 Cu2 O21 167.5(2) . .
O48 Cu2 O1E 96.9(2) . .
O22 Cu2 O1E 93.7(2) . .
O27 Cu2 O1E 95.5(2) . .
O21 Cu2 O1E 97.1(2) . .
O48 Cu2 Cu1 84.45(15) . .
O22 Cu2 Cu1 84.93(15) . .
O27 Cu2 Cu1 82.77(14) . .
O21 Cu2 Cu1 84.70(14) . .
O1E Cu2 Cu1 177.8(2) . .
O1A Cu3 O31 92.2(3) . .
O1A Cu3 O39 87.2(3) . .
O31 Cu3 O39 167.4(2) . .
O1A Cu3 O3C 166.2(2) . 2_666
O31 Cu3 O3C 89.3(3) . 2_666
O39 Cu3 O3C 88.3(3) . 2_666
O1A Cu3 O1J 100.6(2) . .
O31 Cu3 O1J 97.2(2) . .
O39 Cu3 O1J 95.2(2) . .
O3C Cu3 O1J 92.8(2) 2_666 .
O1A Cu3 Cu4 84.50(15) . .
O31 Cu3 Cu4 82.70(14) . .
O39 Cu3 Cu4 84.73(16) . .
O3C Cu3 Cu4 82.12(16) 2_666 .
O1J Cu3 Cu4 174.91(16) . .
O2A Cu4 O4C 169.1(2) . 2_666
O2A Cu4 O41 91.4(2) . .
O4C Cu4 O41 88.8(2) 2_666 .
O2A Cu4 O49 88.1(2) . .
O4C Cu4 O49 89.3(2) 2_666 .
O41 Cu4 O49 167.4(2) . .
O2A Cu4 O1G 90.9(3) . .
O4C Cu4 O1G 99.9(3) 2_666 .
O41 Cu4 O1G 98.7(2) . .
O49 Cu4 O1G 93.9(3) . .
O2A Cu4 Cu3 83.41(14) . .
O4C Cu4 Cu3 85.74(15) 2_666 .
O41 Cu4 Cu3 84.64(13) . .
O49 Cu4 Cu3 82.81(15) . .
O1G Cu4 Cu3 173.5(2) . .
O32 Cu5 O1B 89.0(2) . .
O32 Cu5 O33 169.2(2) . .
O1B Cu5 O33 89.5(2) . .
O32 Cu5 O16 89.6(2) . 2_666
O1B Cu5 O16 168.5(2) . 2_666
O33 Cu5 O16 89.8(2) . 2_666
O32 Cu5 O1K 96.9(2) . .
O1B Cu5 O1K 95.0(2) . .
O33 Cu5 O1K 93.9(2) . .
O16 Cu5 O1K 96.5(2) 2_666 .
O32 Cu5 Cu6 83.86(15) . .
O1B Cu5 Cu6 85.36(15) . .
O33 Cu5 Cu6 85.37(15) . .
O16 Cu5 Cu6 83.11(15) 2_666 .
O1K Cu5 Cu6 179.17(16) . .
O26 Cu6 O42 88.5(2) 2_666 .
O26 Cu6 O43 90.8(2) 2_666 .
O42 Cu6 O43 167.6(2) . .
O26 Cu6 O2B 168.3(2) 2_666 .
O42 Cu6 O2B 89.6(2) . .
O43 Cu6 O2B 88.6(2) . .
O26 Cu6 O1H 100.2(2) 2_666 .
O42 Cu6 O1H 99.6(2) . .
O43 Cu6 O1H 92.7(2) . .
O2B Cu6 O1H 91.5(2) . .
O26 Cu6 Cu5 85.28(15) 2_666 .
O42 Cu6 Cu5 84.41(15) . .
O43 Cu6 Cu5 83.22(15) . .
O2B Cu6 Cu5 83.05(15) . .
O1H Cu6 Cu5 173.25(18) . .
O18 Cu7 O13 170.5(2) 2_666 .
O18 Cu7 O1C 89.9(2) 2_666 .
O13 Cu7 O1C 88.9(2) . .
O18 Cu7 O14 90.5(2) 2_666 .
O13 Cu7 O14 88.3(2) . .
O1C Cu7 O14 165.4(2) . .
O18 Cu7 O1L 90.7(2) 2_666 .
O13 Cu7 O1L 98.8(2) . .
O1C Cu7 O1L 104.6(2) . .
O14 Cu7 O1L 90.0(2) . .
O18 Cu7 Cu8 84.74(15) 2_666 .
O13 Cu7 Cu8 85.73(16) . .
O1C Cu7 Cu8 84.85(14) . .
O14 Cu7 Cu8 80.64(15) . .
O1L Cu7 Cu8 169.53(15) . .
O2C Cu8 O24 170.1(2) . .
O2C Cu8 O23 89.5(2) . .
O24 Cu8 O23 87.8(2) . .
O2C Cu8 O28 89.6(2) . 2_666
O24 Cu8 O28 90.5(2) . 2_666
O23 Cu8 O28 165.3(2) . 2_666
O2C Cu8 O1M 89.6(3) . .
O24 Cu8 O1M 100.4(3) . .
O23 Cu8 O1M 105.5(3) . .
O28 Cu8 O1M 89.2(2) 2_666 .
O2C Cu8 Cu7 83.10(15) . .
O24 Cu8 Cu7 87.06(15) . .
O23 Cu8 Cu7 82.40(16) . .
O28 Cu8 Cu7 82.91(14) 2_666 .
O1M Cu8 Cu7 169.2(2) . .
O34 Cu9 O15 90.1(2) . .
O34 Cu9 O3A 169.6(2) . .
O15 Cu9 O3A 88.3(2) . .
O34 Cu9 O3B 89.05(19) . .
O15 Cu9 O3B 169.5(2) . .
O3A Cu9 O3B 90.6(2) . .
O34 Cu9 O1N 95.0(2) . .
O15 Cu9 O1N 98.6(2) . .
O3A Cu9 O1N 95.3(2) . .
O3B Cu9 O1N 91.9(2) . .
O34 Cu9 Cu1A 84.07(14) . .
O15 Cu9 Cu1A 85.08(14) . .
O3A Cu9 Cu1A 85.57(15) . .
O3B Cu9 Cu1A 84.37(14) . .
O1N Cu9 Cu1A 176.19(15) . .
O44 Cu1A O4B 88.4(2) . .
O44 Cu1A O25 89.0(2) . .
O4B Cu1A O25 167.9(2) . .
O44 Cu1A O4A 167.5(2) . .
O4B Cu1A O4A 91.3(2) . .
O25 Cu1A O4A 88.6(2) . .
O44 Cu1A O1I 96.1(3) . .
O4B Cu1A O1I 97.1(3) . .
O25 Cu1A O1I 95.0(3) . .
O4A Cu1A O1I 96.3(3) . .
O44 Cu1A Cu9 84.63(15) . .
O4B Cu1A Cu9 84.12(15) . .
O25 Cu1A Cu9 83.82(15) . .
O4A Cu1A Cu9 82.93(14) . .
O1I Cu1A Cu9 178.6(3) . .
O37 Cu1B O19 172.0(2) 2_666 .
O37 Cu1B O35 89.2(2) 2_666 .
O19 Cu1B O35 88.6(2) . .
O37 Cu1B O36 89.0(2) 2_666 .
O19 Cu1B O36 91.3(2) . .
O35 Cu1B O36 165.7(2) . .
O37 Cu1B O1O 92.72(18) 2_666 .
O19 Cu1B O1O 95.3(2) . .
O35 Cu1B O1O 101.49(19) . .
O36 Cu1B O1O 92.77(19) . .
O37 Cu1B Cu1C 86.04(14) 2_666 .
O19 Cu1B Cu1C 86.05(15) . .
O35 Cu1B Cu1C 82.96(15) . .
O36 Cu1B Cu1C 82.76(14) . .
O1O Cu1B Cu1C 175.38(13) . .
O45 Cu1C O46 171.5(2) . .
O45 Cu1C O29 88.0(2) . .
O46 Cu1C O29 90.4(2) . .
O45 Cu1C O47 89.9(2) . 2_666
O46 Cu1C O47 89.4(2) . 2_666
O29 Cu1C O47 164.3(2) . 2_666
O45 Cu1C O1F 100.7(2) . .
O46 Cu1C O1F 87.8(3) . .
O29 Cu1C O1F 105.6(2) . .
O47 Cu1C O1F 90.1(2) 2_666 .
O45 Cu1C Cu1B 85.29(14) . .
O46 Cu1C Cu1B 86.24(15) . .
O29 Cu1C Cu1B 82.61(15) . .
O47 Cu1C Cu1B 81.69(14) 2_666 .
O1F Cu1C Cu1B 169.9(2) . .
C71 O11 Cu1 124.1(4) . .
C71 O21 Cu2 121.2(5) . .
C81 O31 Cu3 124.8(5) . .
C81 O41 Cu4 121.2(4) . .
C21 C11 C61 119.6(6) . .
C21 C11 C71 121.5(6) . .
C61 C11 C71 118.8(6) . .
C31 C21 C11 120.7(6) . .
C31 C21 H21 119.7 . .
C11 C21 H21 119.7 . .
C21 C31 C41 120.0(7) . .
C21 C31 C81 121.7(6) . .
C41 C31 C81 118.3(6) . .
C51 C41 C31 119.6(7) . .
C51 C41 H41 120.2 . .
C31 C41 H41 120.2 . .
C61 C51 C41 120.0(7) . .
C61 C51 H51 120.0 . .
C41 C51 H51 120.0 . .
C51 C61 C11 120.1(7) . .
C51 C61 H61 119.9 . .
C11 C61 H61 119.9 . .
O11 C71 O21 126.3(7) . .
O11 C71 C11 117.3(6) . .
O21 C71 C11 116.4(6) . .
O31 C81 O41 125.9(7) . .
O31 C81 C31 118.0(6) . .
O41 C81 C31 116.0(6) . .
C72 O12 Cu1 124.8(5) . .
C72 O22 Cu2 122.3(5) . .
C82 O32 Cu5 123.4(5) . .
C82 O42 Cu6 123.1(4) . .
C62 C12 C22 121.0(7) . .
C62 C12 C72 119.9(7) . .
C22 C12 C72 119.1(7) . .
C12 C22 C32 118.2(7) . .
C12 C22 H22 120.9 . .
C32 C22 H22 120.9 . .
C42 C32 C22 120.2(8) . .
C42 C32 C82 121.8(7) . .
C22 C32 C82 118.1(7) . .
C32 C42 C52 120.6(9) . .
C32 C42 H42 119.7 . .
C52 C42 H42 119.7 . .
C42 C52 C62 120.1(9) . .
C42 C52 H52 120.0 . .
C62 C52 H52 120.0 . .
C12 C62 C52 119.9(8) . .
C12 C62 H62 120.0 . .
C52 C62 H62 120.0 . .
O12 C72 O22 125.2(7) . .
O12 C72 C12 118.2(7) . .
O22 C72 C12 116.7(6) . .
O42 C82 O32 125.2(7) . .
O42 C82 C32 118.5(6) . .
O32 C82 C32 116.3(7) . .
C73 O13 Cu7 122.0(5) . .
C73 O23 Cu8 125.2(5) . .
C83 O33 Cu5 121.4(5) . .
C83 O43 Cu6 124.2(5) . .
C23 C13 C63 118.6(8) . .
C23 C13 C73 120.0(8) . .
C63 C13 C73 121.4(8) . .
C13 C23 C33 120.7(7) . .
C13 C23 H23 119.7 . .
C33 C23 H23 119.7 . .
C23 C33 C43 119.0(7) . .
C23 C33 C83 120.0(7) . .
C43 C33 C83 121.0(7) . .
C53 C43 C33 119.8(8) . .
C53 C43 H43 120.1 . .
C33 C43 H43 120.1 . .
C43 C53 C63 122.4(9) . .
C43 C53 H53 118.8 . .
C63 C53 H53 118.8 . .
C53 C63 C13 119.4(8) . .
C53 C63 H63 120.3 . .
C13 C63 H63 120.3 . .
O23 C73 O13 124.6(8) . .
O23 C73 C13 117.9(7) . .
O13 C73 C13 117.4(8) . .
O33 C83 O43 125.8(7) . .
O33 C83 C33 117.5(7) . .
O43 C83 C33 116.6(7) . .
C74 O14 Cu7 125.8(5) . .
C74 O24 Cu8 120.4(5) . .
C84 O34 Cu9 122.6(4) . .
C84 O44 Cu1A 122.5(4) . .
C24 C14 C64 119.6(7) . .
C24 C14 C74 118.8(7) . .
C64 C14 C74 121.6(7) . .
C14 C24 C34 120.0(7) . .
C14 C24 H24 120.0 . .
C34 C24 H24 120.0 . .
C44 C34 C24 119.9(6) . .
C44 C34 C84 120.8(7) . .
C24 C34 C84 119.2(6) . .
C34 C44 C54 120.2(7) . .
C34 C44 H44 119.9 . .
C54 C44 H44 119.9 . .
C64 C54 C44 118.6(8) . .
C64 C54 H54 120.7 . .
C44 C54 H54 120.7 . .
C54 C64 C14 121.7(8) . .
C54 C64 H64 119.2 . .
C14 C64 H64 119.2 . .
O24 C74 O14 125.8(7) . .
O24 C74 C14 117.8(6) . .
O14 C74 C14 116.4(7) . .
O44 C84 O34 125.7(6) . .
O44 C84 C34 118.2(6) . .
O34 C84 C34 116.1(6) . .
C75 O15 Cu9 120.9(5) . .
C75 O25 Cu1A 123.0(5) . .
C85 O35 Cu1B 122.9(5) . .
C85 O45 Cu1C 122.0(5) . .
C25 C15 C65 120.2(7) . .
C25 C15 C75 119.3(7) . .
C65 C15 C75 120.5(7) . .
C15 C25 C35 119.4(7) . .
C15 C25 H25 120.3 . .
C35 C25 H25 120.3 . .
C45 C35 C25 119.2(7) . .
C45 C35 C85 121.1(7) . .
C25 C35 C85 119.7(6) . .
C55 C45 C35 120.7(7) . .
C55 C45 H45 119.6 . .
C35 C45 H45 119.6 . .
C45 C55 C65 120.9(7) . .
C45 C55 H55 119.6 . .
C65 C55 H55 119.6 . .
C55 C65 C15 119.6(7) . .
C55 C65 H65 120.2 . .
C15 C65 H65 120.2 . .
O25 C75 O15 126.8(7) . .
O25 C75 C15 116.5(6) . .
O15 C75 C15 116.6(7) . .
O35 C85 O45 126.5(7) . .
O35 C85 C35 116.2(6) . .
O45 C85 C35 117.3(6) . .
C76 O16 Cu5 123.2(5) . 2_666
C76 O26 Cu6 121.9(5) . 2_666
C86 O36 Cu1B 123.4(5) . .
C86 O46 Cu1C 122.1(4) . .
C26 C16 C66 119.8(7) . .
C26 C16 C76 120.3(7) . .
C66 C16 C76 119.9(7) . .
C16 C26 C36 121.2(7) . .
C16 C26 H26 119.4 . .
C36 C26 H26 119.4 . .
C46 C36 C26 119.1(7) . .
C46 C36 C86 121.1(6) . .
C26 C36 C86 119.8(7) . .
C36 C46 C56 121.1(7) . .
C36 C46 H46 119.5 . .
C56 C46 H46 119.5 . .
C66 C56 C46 118.0(8) . .
C66 C56 H56 121.0 . .
C46 C56 H56 121.0 . .
C16 C66 C56 120.8(8) . .
C16 C66 H66 119.6 . .
C56 C66 H66 119.6 . .
O26 C76 O16 126.1(7) . .
O26 C76 C16 117.3(7) . .
O16 C76 C16 116.6(7) . .
O46 C86 O36 125.3(7) . .
O46 C86 C36 117.9(6) . .
O36 C86 C36 116.8(7) . .
C77 O17 Cu1 121.8(5) . .
C77 O27 Cu2 124.0(4) . .
C87 O37 Cu1B 121.4(5) . 2_666
C87 O47 Cu1C 124.2(4) . 2_666
C27 C17 C67 119.5(7) . .
C27 C17 C77 120.7(6) . .
C67 C17 C77 119.9(7) . .
C17 C27 C37 120.4(7) . .
C17 C27 H27 119.8 . .
C37 C27 H27 119.8 . .
C47 C37 C27 120.4(7) . .
C47 C37 C87 121.0(7) . .
C27 C37 C87 118.6(6) . .
C37 C47 C57 120.6(7) . .
C37 C47 H47 119.7 . .
C57 C47 H47 119.7 . .
C67 C57 C47 119.3(8) . .
C67 C57 H57 120.3 . .
C47 C57 H57 120.3 . .
C57 C67 C17 119.7(8) . .
C57 C67 H67 120.1 . .
C17 C67 H67 120.1 . .
O27 C77 O17 126.2(6) . .
O27 C77 C17 115.8(6) . .
O17 C77 C17 118.0(6) . .
O47 C87 O37 126.5(7) . .
O47 C87 C37 116.7(6) . .
O37 C87 C37 116.8(6) . .
C78 O18 Cu7 123.7(5) . 2_666
C78 O28 Cu8 125.7(5) . 2_666
C88 O38 Cu1 123.0(5) . .
C88 O48 Cu2 122.2(5) . .
C28 C18 C68 118.3(7) . .
C28 C18 C78 120.8(7) . .
C68 C18 C78 120.6(7) . .
C38 C28 C18 122.6(7) . .
C38 C28 H28 118.7 . .
C18 C28 H28 118.7 . .
C28 C38 C48 118.1(7) . .
C28 C38 C88 122.6(7) . .
C48 C38 C88 119.1(7) . .
C38 C48 C58 122.0(8) . .
C38 C48 H48 119.0 . .
C58 C48 H48 119.0 . .
C48 C58 C68 119.0(7) . .
C48 C58 H58 120.5 . .
C68 C58 H58 120.5 . .
C58 C68 C18 119.9(7) . .
C58 C68 H68 120.0 . .
C18 C68 H68 120.0 . .
O28 C78 O18 122.9(7) . .
O28 C78 C18 119.1(6) . .
O18 C78 C18 118.0(6) . .
O38 C88 O48 125.4(7) . .
O38 C88 C38 119.2(7) . .
O48 C88 C38 115.4(7) . .
C79 O19 Cu1B 121.0(5) . .
C79 O29 Cu1C 123.8(4) . .
C89 O39 Cu3 122.5(5) . .
C89 O49 Cu4 123.4(5) . .
C29 C19 C69 119.1(8) . .
C29 C19 C79 120.4(7) . .
C69 C19 C79 120.4(7) . .
C19 C29 C39 121.1(7) . .
C19 C29 H29 119.4 . .
C39 C29 H29 119.4 . .
C29 C39 C49 118.5(8) . .
C29 C39 C89 121.4(7) . .
C49 C39 C89 119.9(8) . .
C59 C49 C39 118.1(9) . .
C59 C49 H49 121.0 . .
C39 C49 H49 121.0 . .
C69 C59 C49 123.2(9) . .
C69 C59 H59 118.4 . .
C49 C59 H59 118.4 . .
C59 C69 C19 119.9(8) . .
C59 C69 H69 120.1 . .
C19 C69 H69 120.1 . .
O19 C79 O29 126.2(7) . .
O19 C79 C19 117.0(7) . .
O29 C79 C19 116.8(6) . .
O39 C89 O49 125.7(7) . .
O39 C89 C39 118.6(7) . .
O49 C89 C39 115.7(7) . .
C7A O1A Cu3 121.9(5) . .
C7A O2A Cu4 123.6(5) . .
C8A O3A Cu9 120.9(4) . .
C8A O4A Cu1A 124.6(5) . .
C6A C1A C2A 118.9(7) . .
C6A C1A C7A 120.5(7) . .
C2A C1A C7A 120.3(7) . .
C1A C2A C3A 120.8(7) . .
C1A C2A H2A 119.6 . .
C3A C2A H2A 119.6 . .
C4A C3A C2A 118.6(7) . .
C4A C3A C8A 121.8(7) . .
C2A C3A C8A 119.5(7) . .
C5A C4A C3A 121.3(8) . .
C5A C4A H4A 119.4 . .
C3A C4A H4A 119.4 . .
C4A C5A C6A 119.1(8) . .
C4A C5A H5A 120.4 . .
C6A C5A H5A 120.4 . .
C1A C6A C5A 121.3(8) . .
C1A C6A H6A 119.3 . .
C5A C6A H6A 119.3 . .
O2A C7A O1A 125.1(8) . .
O2A C7A C1A 116.9(7) . .
O1A C7A C1A 118.0(7) . .
O4A C8A O3A 125.3(7) . .
O4A C8A C3A 118.5(7) . .
O3A C8A C3A 116.2(7) . .
C7B O1B Cu5 120.9(5) . .
C7B O2B Cu6 124.1(5) . .
C8B O3B Cu9 122.0(5) . .
C8B O4B Cu1A 123.7(4) . .
C2B C1B C6B 121.4(7) . .
C2B C1B C7B 118.2(7) . .
C6B C1B C7B 120.4(7) . .
C1B C2B C3B 118.4(7) . .
C1B C2B H2B 120.8 . .
C3B C2B H2B 120.8 . .
C4B C3B C2B 120.5(7) . .
C4B C3B C8B 120.7(6) . .
C2B C3B C8B 118.8(7) . .
C3B C4B C5B 120.3(7) . .
C3B C4B H4B 119.9 . .
C5B C4B H4B 119.9 . .
C6B C5B C4B 119.8(7) . .
C6B C5B H5B 120.1 . .
C4B C5B H5B 120.1 . .
C5B C6B C1B 119.5(7) . .
C5B C6B H6B 120.2 . .
C1B C6B H6B 120.2 . .
O2B C7B O1B 126.4(6) . .
O2B C7B C1B 116.8(7) . .
O1B C7B C1B 116.8(7) . .
O4B C8B O3B 125.2(7) . .
O4B C8B C3B 117.8(6) . .
O3B C8B C3B 117.0(7) . .
C7C O1C Cu7 121.5(5) . .
C7C O2C Cu8 125.0(5) . .
C8C O3C Cu3 124.4(5) . 2_666
C8C O4C Cu4 120.5(5) . 2_666
C6C C1C C2C 120.0(8) . .
C6C C1C C7C 122.3(7) . .
C2C C1C C7C 117.5(7) . .
C3C C2C C1C 119.2(7) . .
C3C C2C H2C 120.4 . .
C1C C2C H2C 120.4 . .
C2C C3C C4C 119.8(7) . .
C2C C3C C8C 120.5(7) . .
C4C C3C C8C 119.5(7) . .
C5C C4C C3C 120.1(8) . .
C5C C4C H4C 120.0 . .
C3C C4C H4C 120.0 . .
C4C C5C C6C 119.3(9) . .
C4C C5C H5C 120.4 . .
C6C C5C H5C 120.4 . .
C1C C6C C5C 121.4(9) . .
C1C C6C H6C 119.3 . .
C5C C6C H6C 119.3 . .
O1C C7C O2C 125.5(7) . .
O1C C7C C1C 116.9(7) . .
O2C C7C C1C 117.5(6) . .
O3C C8C O4C 125.9(8) . .
O3C C8C C3C 118.8(7) . .
O4C C8C C3C 115.2(7) . .
C1D O1D Cu1 130.3(8) . .
C1D N1D C3D 116.7(13) . .
C1D N1D C2D 120.1(13) . .
C3D N1D C2D 123.1(13) . .
O1D C1D N1D 132.7(19) . .
O1D C1D H1D 113.6 . .
N1D C1D H1D 113.6 . .
N1D C2D H2D 109.5 . .
N1D C2D H3D 109.5 . .
H2D C2D H3D 109.5 . .
N1D C2D H4D 109.5 . .
H2D C2D H4D 109.5 . .
H3D C2D H4D 109.5 . .
N1D C3D H5D 109.5 . .
N1D C3D H6D 109.5 . .
H5D C3D H6D 109.5 . .
N1D C3D H7D 109.5 . .
H5D C3D H7D 109.5 . .
H6D C3D H7D 109.5 . .
C1F O1F Cu1C 111.7(7) . .
C1F N1F C2F 126.4(12) . .
C1F N1F C3F 115.7(13) . .
C2F N1F C3F 117.9(13) . .
O1F C1F N1F 130.7(12) . .
O1F C1F H1F 114.7 . .
N1F C1F H1F 114.7 . .
N1F C2F H2F 109.5 . .
N1F C2F H3F 109.5 . .
H2F C2F H3F 109.5 . .
N1F C2F H4F 109.5 . .
H2F C2F H4F 109.5 . .
H3F C2F H4F 109.5 . .
N1F C3F H5F 109.5 . .
N1F C3F H6F 109.5 . .
H5F C3F H6F 109.5 . .
N1F C3F H7F 109.5 . .
H5F C3F H7F 109.5 . .
H6F C3F H7F 109.5 . .
C1G O1G Cu4 115.4(8) . .
C1G N1G C2G 118.0(13) . .
C1G N1G C3G 119.7(14) . .
C2G N1G C3G 122.4(14) . .
O1G C1G N1G 138(2) . .
O1G C1G H1G 111.0 . .
N1G C1G H1G 111.0 . .
N1G C2G H2G 109.5 . .
N1G C2G H3G 109.5 . .
H2G C2G H3G 109.5 . .
N1G C2G H4G 109.5 . .
H2G C2G H4G 109.5 . .
H3G C2G H4G 109.5 . .
N1G C3G H5G 109.5 . .
N1G C3G H6G 109.5 . .
H5G C3G H6G 109.5 . .
N1G C3G H7G 109.5 . .
H5G C3G H7G 109.5 . .
H6G C3G H7G 109.5 . .
C1H O1H Cu6 122.9(4) . .
C1H N1H C2H 119.9(13) . .
C1H N1H C3H 119.6(14) . .
C2H N1H C3H 120.5(14) . .
O1H C1H N1H 149(2) . .
O1H C1H H1H 105.4 . .
N1H C1H H1H 105.4 . .
N1H C2H H2H 109.5 . .
N1H C2H H3H 109.5 . .
H2H C2H H3H 109.5 . .
N1H C2H H4H 109.5 . .
H2H C2H H4H 109.5 . .
H3H C2H H4H 109.5 . .
N1H C3H H5H 109.5 . .
N1H C3H H6H 109.4 . .
H5H C3H H6H 109.5 . .
N1H C3H H7H 109.5 . .
H5H C3H H7H 109.5 . .
H6H C3H H7H 109.5 . .
C1J O1J Cu3 113.4(6) . .
C1J N1J C2J 116.7(10) . .
C1J N1J C3J 116.7(11) . .
C2J N1J C3J 126.6(12) . .
O1J C1J N1J 122.0(11) . .
O1J C1J H1J 119.0 . .
N1J C1J H1J 119.0 . .
N1J C2J H2J 109.5 . .
N1J C2J H3J 109.5 . .
H2J C2J H3J 109.5 . .
N1J C2J H4J 109.5 . .
H2J C2J H4J 109.5 . .
H3J C2J H4J 109.5 . .
N1J C3J H5J 109.5 . .
N1J C3J H6J 109.5 . .
H5J C3J H6J 109.5 . .
N1J C3J H7J 109.5 . .
H5J C3J H7J 109.5 . .
H6J C3J H7J 109.5 . .
C1K O1K Cu5 118.6(7) . .
C1K N1K C2K 117.8(11) . .
C1K N1K C3K 116.4(13) . .
C2K N1K C3K 125.8(13) . .
O1K C1K N1K 123.2(11) . .
O1K C1K H1K 118.4 . .
N1K C1K H1K 118.4 . .
N1K C2K H2K 109.5 . .
N1K C2K H3K 109.5 . .
H2K C2K H3K 109.5 . .
N1K C2K H4K 109.5 . .
H2K C2K H4K 109.5 . .
H3K C2K H4K 109.5 . .
N1K C3K H5K 109.5 . .
N1K C3K H6K 109.5 . .
H5K C3K H6K 109.5 . .
N1K C3K H7K 109.5 . .
H5K C3K H7K 109.5 . .
H6K C3K H7K 109.5 . .
C1L O1L Cu7 117.7(5) . .
C1L N1L C2L 117.3(8) . .
C1L N1L C3L 121.3(8) . .
C2L N1L C3L 121.4(8) . .
O1L C1L N1L 125.0(8) . .
O1L C1L H1L 117.5 . .
N1L C1L H1L 117.5 . .
N1L C2L H2L 109.5 . .
N1L C2L H3L 109.5 . .
H2L C2L H3L 109.5 . .
N1L C2L H4L 109.5 . .
H2L C2L H4L 109.5 . .
H3L C2L H4L 109.5 . .
N1L C3L H5L 109.5 . .
N1L C3L H6L 109.5 . .
H5L C3L H6L 109.5 . .
N1L C3L H7L 109.5 . .
H5L C3L H7L 109.5 . .
H6L C3L H7L 109.5 . .
C1M O1M Cu8 109.5(7) . .
C1M N1M C2M 127.6(12) . .
C1M N1M C3M 115.2(13) . .
C2M N1M C3M 117.2(13) . .
O1M C1M N1M 137.3(12) . .
O1M C1M H1M 111.3 . .
N1M C1M H1M 111.3 . .
N1M C2M H2M 109.5 . .
N1M C2M H3M 109.5 . .
H2M C2M H3M 109.5 . .
N1M C2M H4M 109.5 . .
H2M C2M H4M 109.5 . .
H3M C2M H4M 109.5 . .
N1M C3M H5M 109.5 . .
N1M C3M H6M 109.5 . .
H5M C3M H6M 109.5 . .
N1M C3M H7M 109.5 . .
H5M C3M H7M 109.5 . .
H6M C3M H7M 109.5 . .
C1N O1N Cu9 133.5(5) . .
C1N N1N C2N 119.3(9) . .
C1N N1N C3N 121.4(10) . .
C2N N1N C3N 119.3(10) . .
O1N C1N N1N 124.5(10) . .
O1N C1N H1N 117.7 . .
N1N C1N H1N 117.7 . .
N1N C2N H2N 109.5 . .
N1N C2N H3N 109.5 . .
H2N C2N H3N 109.5 . .
N1N C2N H4N 109.5 . .
H2N C2N H4N 109.5 . .
H3N C2N H4N 109.5 . .
N1N C3N H5N 109.5 . .
N1N C3N H6N 109.5 . .
H5N C3N H6N 109.5 . .
N1N C3N H7N 109.5 . .
H5N C3N H7N 109.5 . .
H6N C3N H7N 109.5 . .
C1O O1O Cu1B 114.3(4) . .
C1O N1O C2O 119.5(7) . .
C1O N1O C3O 118.7(8) . .
C2O N1O C3O 121.9(8) . .
O1O C1O N1O 123.4(7) . .
O1O C1O H1O 118.3 . .
N1O C1O H1O 118.3 . .
N1O C2O H2O 109.5 . .
N1O C2O H3O 109.5 . .
H2O C2O H3O 109.5 . .
N1O C2O H4O 109.5 . .
H2O C2O H4O 109.5 . .
H3O C2O H4O 109.5 . .
N1O C3O H5O 109.5 . .
N1O C3O H6O 109.5 . .
H5O C3O H6O 109.5 . .
N1O C3O H7O 109.5 . .
H5O C3O H7O 109.5 . .
H6O C3O H7O 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O17 1.945(5) .
Cu1 O38 1.954(5) .
Cu1 O11 1.958(5) .
Cu1 O12 1.960(5) .
Cu1 O1D 2.131(5) .
Cu1 Cu2 2.6438(11) .
Cu2 O48 1.955(5) .
Cu2 O22 1.955(5) .
Cu2 O27 1.960(5) .
Cu2 O21 1.963(4) .
Cu2 O1E 2.145(7) .
Cu3 O1A 1.928(6) .
Cu3 O31 1.950(5) .
Cu3 O39 1.957(5) .
Cu3 O3C 1.964(5) 2_666
Cu3 O1J 2.141(5) .
Cu3 Cu4 2.6408(11) .
Cu4 O2A 1.940(5) .
Cu4 O4C 1.952(5) 2_666
Cu4 O41 1.961(5) .
Cu4 O49 1.968(5) .
Cu4 O1G 2.143(5) .
Cu5 O32 1.956(5) .
Cu5 O1B 1.958(5) .
Cu5 O33 1.961(5) .
Cu5 O16 1.966(5) 2_666
Cu5 O1K 2.144(5) .
Cu5 Cu6 2.6358(11) .
Cu6 O26 1.948(5) 2_666
Cu6 O42 1.951(5) .
Cu6 O43 1.952(5) .
Cu6 O2B 1.961(5) .
Cu6 O1H 2.139(5) .
Cu7 O18 1.934(5) 2_666
Cu7 O13 1.940(6) .
Cu7 O1C 1.962(5) .
Cu7 O14 1.984(5) .
Cu7 O1L 2.142(4) .
Cu7 Cu8 2.6422(11) .
Cu8 O2C 1.930(5) .
Cu8 O24 1.947(5) .
Cu8 O23 1.956(6) .
Cu8 O28 1.966(6) 2_666
Cu8 O1M 2.161(6) .
Cu9 O34 1.951(4) .
Cu9 O15 1.962(5) .
Cu9 O3A 1.964(5) .
Cu9 O3B 1.966(5) .
Cu9 O1N 2.142(4) .
Cu9 Cu1A 2.6297(11) .
Cu1A O44 1.949(5) .
Cu1A O4B 1.952(5) .
Cu1A O25 1.959(5) .
Cu1A O4A 1.964(5) .
Cu1A O1I 2.119(9) .
Cu1B O37 1.942(5) 2_666
Cu1B O19 1.949(5) .
Cu1B O35 1.978(5) .
Cu1B O36 1.994(5) .
Cu1B O1O 2.136(4) .
Cu1B Cu1C 2.6321(11) .
Cu1C O45 1.939(5) .
Cu1C O46 1.941(5) .
Cu1C O29 1.968(5) .
Cu1C O47 1.990(5) 2_666
Cu1C O1F 2.163(6) .
O11 C71 1.235(8) .
O21 C71 1.262(8) .
O31 C81 1.235(8) .
O41 C81 1.257(8) .
C11 C21 1.383(10) .
C11 C61 1.407(10) .
C11 C71 1.513(10) .
C21 C31 1.366(10) .
C21 H21 0.9500 .
C31 C41 1.401(10) .
C31 C81 1.512(10) .
C41 C51 1.399(11) .
C41 H41 0.9500 .
C51 C61 1.367(11) .
C51 H51 0.9500 .
C61 H61 0.9500 .
O12 C72 1.248(8) .
O22 C72 1.255(8) .
O32 C82 1.262(8) .
O42 C82 1.258(8) .
C12 C62 1.366(11) .
C12 C22 1.390(10) .
C12 C72 1.502(10) .
C22 C32 1.429(10) .
C22 H22 0.9500 .
C32 C42 1.354(12) .
C32 C82 1.489(10) .
C42 C52 1.382(13) .
C42 H42 0.9500 .
C52 C62 1.390(12) .
C52 H52 0.9500 .
C62 H62 0.9500 .
O13 C73 1.267(9) .
O23 C73 1.262(9) .
O33 C83 1.257(9) .
O43 C83 1.268(9) .
C13 C23 1.396(11) .
C13 C63 1.426(12) .
C13 C73 1.467(12) .
C23 C33 1.402(10) .
C23 H23 0.9500 .
C33 C43 1.426(11) .
C33 C83 1.497(10) .
C43 C53 1.343(12) .
C43 H43 0.9500 .
C53 C63 1.384(13) .
C53 H53 0.9500 .
C63 H63 0.9500 .
O14 C74 1.254(8) .
O24 C74 1.240(9) .
O34 C84 1.277(8) .
O44 C84 1.252(8) .
C14 C24 1.385(10) .
C14 C64 1.387(11) .
C14 C74 1.503(11) .
C24 C34 1.395(10) .
C24 H24 0.9500 .
C34 C44 1.383(10) .
C34 C84 1.485(9) .
C44 C54 1.415(11) .
C44 H44 0.9500 .
C54 C64 1.370(12) .
C54 H54 0.9500 .
C64 H64 0.9500 .
O15 C75 1.269(8) .
O25 C75 1.252(9) .
O35 C85 1.245(8) .
O45 C85 1.256(8) .
C15 C25 1.376(9) .
C15 C65 1.408(10) .
C15 C75 1.512(10) .
C25 C35 1.414(10) .
C25 H25 0.9500 .
C35 C45 1.399(10) .
C35 C85 1.502(10) .
C45 C55 1.353(10) .
C45 H45 0.9500 .
C55 C65 1.381(11) .
C55 H55 0.9500 .
C65 H65 0.9500 .
O16 C76 1.260(9) .
O16 Cu5 1.966(5) 2_666
O26 C76 1.255(9) .
O26 Cu6 1.948(5) 2_666
O36 C86 1.270(8) .
O46 C86 1.268(9) .
C16 C26 1.370(10) .
C16 C66 1.371(10) .
C16 C76 1.504(10) .
C26 C36 1.394(9) .
C26 H26 0.9500 .
C36 C46 1.365(10) .
C36 C86 1.489(10) .
C46 C56 1.409(11) .
C46 H46 0.9500 .
C56 C66 1.403(11) .
C56 H56 0.9500 .
C66 H66 0.9500 .
O17 C77 1.256(8) .
O27 C77 1.249(8) .
O37 C87 1.241(8) .
O37 Cu1B 1.942(5) 2_666
O47 C87 1.236(8) .
O47 Cu1C 1.990(5) 2_666
C17 C27 1.364(10) .
C17 C67 1.408(11) .
C17 C77 1.501(10) .
C27 C37 1.388(10) .
C27 H27 0.9500 .
C37 C47 1.352(11) .
C37 C87 1.524(10) .
C47 C57 1.395(11) .
C47 H47 0.9500 .
C57 C67 1.381(12) .
C57 H57 0.9500 .
C67 H67 0.9500 .
O18 C78 1.294(8) .
O18 Cu7 1.934(5) 2_666
O28 C78 1.236(8) .
O28 Cu8 1.966(6) 2_666
O38 C88 1.257(9) .
O48 C88 1.284(9) .
C18 C28 1.387(10) .
C18 C68 1.412(10) .
C18 C78 1.459(11) .
C28 C38 1.373(10) .
C28 H28 0.9500 .
C38 C48 1.384(10) .
C38 C88 1.475(10) .
C48 C58 1.387(11) .
C48 H48 0.9500 .
C58 C68 1.395(12) .
C58 H58 0.9500 .
C68 H68 0.9500 .
O19 C79 1.255(8) .
O29 C79 1.264(9) .
O39 C89 1.235(9) .
O49 C89 1.266(9) .
C19 C29 1.383(10) .
C19 C69 1.389(11) .
C19 C79 1.485(10) .
C29 C39 1.391(11) .
C29 H29 0.9500 .
C39 C49 1.419(12) .
C39 C89 1.483(11) .
C49 C59 1.372(13) .
C49 H49 0.9500 .
C59 C69 1.340(13) .
C59 H59 0.9500 .
C69 H69 0.9500 .
O1A C7A 1.269(9) .
O2A C7A 1.255(9) .
O3A C8A 1.281(9) .
O4A C8A 1.241(8) .
C1A C6A 1.381(11) .
C1A C2A 1.395(10) .
C1A C7A 1.490(11) .
C2A C3A 1.402(10) .
C2A H2A 0.9500 .
C3A C4A 1.390(11) .
C3A C8A 1.469(10) .
C4A C5A 1.381(11) .
C4A H4A 0.9500 .
C5A C6A 1.390(12) .
C5A H5A 0.9500 .
C6A H6A 0.9500 .
O1B C7B 1.269(8) .
O2B C7B 1.242(9) .
O3B C8B 1.274(8) .
O4B C8B 1.253(9) .
C1B C2B 1.390(10) .
C1B C6B 1.394(10) .
C1B C7B 1.512(10) .
C2B C3B 1.395(9) .
C2B H2B 0.9500 .
C3B C4B 1.385(10) .
C3B C8B 1.492(10) .
C4B C5B 1.397(10) .
C4B H4B 0.9500 .
C5B C6B 1.378(11) .
C5B H5B 0.9500 .
C6B H6B 0.9500 .
O1C C7C 1.253(8) .
O2C C7C 1.261(9) .
O3C C8C 1.241(9) .
O3C Cu3 1.964(5) 2_666
O4C C8C 1.274(9) .
O4C Cu4 1.952(5) 2_666
C1C C6C 1.311(11) .
C1C C2C 1.415(10) .
C1C C7C 1.524(11) .
C2C C3C 1.376(10) .
C2C H2C 0.9500 .
C3C C4C 1.383(11) .
C3C C8C 1.488(11) .
C4C C5C 1.365(12) .
C4C H4C 0.9500 .
C5C C6C 1.398(13) .
C5C H5C 0.9500 .
C6C H6C 0.9500 .
O1D C1D 1.171(9) .
N1D C1D 1.348(9) .
N1D C3D 1.455(9) .
N1D C2D 1.479(9) .
C1D H1D 0.9500 .
C2D H2D 0.9800 .
C2D H3D 0.9800 .
C2D H4D 0.9800 .
C3D H5D 0.9800 .
C3D H6D 0.9800 .
C3D H7D 0.9800 .
O1F C1F 1.262(8) .
N1F C1F 1.332(8) .
N1F C2F 1.434(9) .
N1F C3F 1.476(9) .
C1F H1F 0.9500 .
C2F H2F 0.9800 .
C2F H3F 0.9800 .
C2F H4F 0.9800 .
C3F H5F 0.9800 .
C3F H6F 0.9800 .
C3F H7F 0.9800 .
O1G C1G 1.210(9) .
N1G C1G 1.322(9) .
N1G C2G 1.446(9) .
N1G C3G 1.461(9) .
C1G H1G 0.9500 .
C2G H2G 0.9800 .
C2G H3G 0.9800 .
C2G H4G 0.9800 .
C3G H5G 0.9800 .
C3G H6G 0.9800 .
C3G H7G 0.9800 .
O1H C1H 1.198(8) .
N1H C1H 1.317(9) .
N1H C2H 1.463(9) .
N1H C3H 1.465(9) .
C1H H1H 0.9500 .
C2H H2H 0.9800 .
C2H H3H 0.9800 .
C2H H4H 0.9800 .
C3H H5H 0.9800 .
C3H H6H 0.9800 .
C3H H7H 0.9800 .
O1J C1J 1.255(8) .
N1J C1J 1.345(8) .
N1J C2J 1.442(9) .
N1J C3J 1.457(9) .
C1J H1J 0.9500 .
C2J H2J 0.9800 .
C2J H3J 0.9800 .
C2J H4J 0.9800 .
C3J H5J 0.9800 .
C3J H6J 0.9800 .
C3J H7J 0.9800 .
O1K C1K 1.222(9) .
N1K C1K 1.359(9) .
N1K C2K 1.434(9) .
N1K C3K 1.453(9) .
C1K H1K 0.9500 .
C2K H2K 0.9800 .
C2K H3K 0.9800 .
C2K H4K 0.9800 .
C3K H5K 0.9800 .
C3K H6K 0.9800 .
C3K H7K 0.9800 .
O1L C1L 1.246(7) .
N1L C1L 1.341(7) .
N1L C2L 1.437(8) .
N1L C3L 1.464(8) .
C1L H1L 0.9500 .
C2L H2L 0.9800 .
C2L H3L 0.9800 .
C2L H4L 0.9800 .
C3L H5L 0.9800 .
C3L H6L 0.9800 .
C3L H7L 0.9800 .
O1M C1M 1.264(8) .
N1M C1M 1.303(8) .
N1M C2M 1.429(9) .
N1M C3M 1.483(9) .
C1M H1M 0.9500 .
C2M H2M 0.9800 .
C2M H3M 0.9800 .
C2M H4M 0.9800 .
C3M H5M 0.9800 .
C3M H6M 0.9800 .
C3M H7M 0.9800 .
O1N C1N 1.180(7) .
N1N C1N 1.344(8) .
N1N C2N 1.450(9) .
N1N C3N 1.460(9) .
C1N H1N 0.9500 .
C2N H2N 0.9800 .
C2N H3N 0.9800 .
C2N H4N 0.9800 .
C3N H5N 0.9800 .
C3N H6N 0.9800 .
C3N H7N 0.9800 .
O1O C1O 1.216(7) .
N1O C1O 1.334(7) .
N1O C2O 1.443(8) .
N1O C3O 1.459(8) .
C1O H1O 0.9500 .
C2O H2O 0.9800 .
C2O H3O 0.9800 .
C2O H4O 0.9800 .
C3O H5O 0.9800 .
C3O H6O 0.9800 .
C3O H7O 0.9800 .
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
C61 C11 C21 C31 0.5(12) .
C71 C11 C21 C31 -176.6(7) .
C11 C21 C31 C41 -1.5(12) .
C11 C21 C31 C81 178.2(7) .
C21 C31 C41 C51 2.4(14) .
C81 C31 C41 C51 -177.3(9) .
C31 C41 C51 C61 -2.3(16) .
C41 C51 C61 C11 1.3(16) .
C21 C11 C61 C51 -0.4(13) .
C71 C11 C61 C51 176.7(9) .
Cu1 O11 C71 O21 7.1(11) .
Cu1 O11 C71 C11 -172.2(5) .
Cu2 O21 C71 O11 -10.2(10) .
Cu2 O21 C71 C11 169.1(5) .
C21 C11 C71 O11 -178.8(7) .
C61 C11 C71 O11 4.1(11) .
C21 C11 C71 O21 1.9(11) .
C61 C11 C71 O21 -175.2(7) .
Cu3 O31 C81 O41 1.1(12) .
Cu3 O31 C81 C31 177.8(5) .
Cu4 O41 C81 O31 7.3(11) .
Cu4 O41 C81 C31 -169.5(5) .
C21 C31 C81 O31 -177.9(7) .
C41 C31 C81 O31 1.7(12) .
C21 C31 C81 O41 -0.9(11) .
C41 C31 C81 O41 178.8(8) .
C62 C12 C22 C32 -1.4(12) .
C72 C12 C22 C32 177.5(7) .
C12 C22 C32 C42 2.0(13) .
C12 C22 C32 C82 -178.3(7) .
C22 C32 C42 C52 -3.0(18) .
C82 C32 C42 C52 177.2(11) .
C32 C42 C52 C62 3(2) .
C22 C12 C62 C52 1.8(15) .
C72 C12 C62 C52 -177.0(10) .
C42 C52 C62 C12 -2.8(19) .
Cu1 O12 C72 O22 -4.4(10) .
Cu1 O12 C72 C12 176.1(5) .
Cu2 O22 C72 O12 2.3(10) .
Cu2 O22 C72 C12 -178.1(5) .
C62 C12 C72 O12 5.3(11) .
C22 C12 C72 O12 -173.6(7) .
C62 C12 C72 O22 -174.4(8) .
C22 C12 C72 O22 6.8(10) .
Cu6 O42 C82 O32 -2.7(11) .
Cu6 O42 C82 C32 175.7(5) .
Cu5 O32 C82 O42 0.8(11) .
Cu5 O32 C82 C32 -177.6(5) .
C42 C32 C82 O42 170.3(9) .
C22 C32 C82 O42 -9.4(11) .
C42 C32 C82 O32 -11.1(13) .
C22 C32 C82 O32 169.1(7) .
C63 C13 C23 C33 -1.8(12) .
C73 C13 C23 C33 176.9(7) .
C13 C23 C33 C43 0.9(11) .
C13 C23 C33 C83 -178.2(7) .
C23 C33 C43 C53 -0.3(13) .
C83 C33 C43 C53 178.8(8) .
C33 C43 C53 C63 0.5(16) .
C43 C53 C63 C13 -1.3(17) .
C23 C13 C63 C53 2.0(14) .
C73 C13 C63 C53 -176.7(9) .
Cu8 O23 C73 O13 2.9(12) .
Cu8 O23 C73 C13 -175.7(5) .
Cu7 O13 C73 O23 -2.8(12) .
Cu7 O13 C73 C13 175.8(5) .
C23 C13 C73 O23 4.5(12) .
C63 C13 C73 O23 -176.8(8) .
C23 C13 C73 O13 -174.2(7) .
C63 C13 C73 O13 4.5(13) .
Cu5 O33 C83 O43 -1.3(10) .
Cu5 O33 C83 C33 -177.8(4) .
Cu6 O43 C83 O33 -1.0(10) .
Cu6 O43 C83 C33 175.5(4) .
C23 C33 C83 O33 172.6(6) .
C43 C33 C83 O33 -6.5(10) .
C23 C33 C83 O43 -4.2(10) .
C43 C33 C83 O43 176.7(7) .
C64 C14 C24 C34 2.6(12) .
C74 C14 C24 C34 -178.0(7) .
C14 C24 C34 C44 -0.5(11) .
C14 C24 C34 C84 176.8(7) .
C24 C34 C44 C54 -1.8(12) .
C84 C34 C44 C54 -179.1(8) .
C34 C44 C54 C64 2.0(14) .
C44 C54 C64 C14 0.0(15) .
C24 C14 C64 C54 -2.3(14) .
C74 C14 C64 C54 178.3(9) .
Cu8 O24 C74 O14 -6.2(11) .
Cu8 O24 C74 C14 173.8(5) .
Cu7 O14 C74 O24 7.7(11) .
Cu7 O14 C74 C14 -172.4(5) .
C24 C14 C74 O24 -5.2(11) .
C64 C14 C74 O24 174.2(8) .
C24 C14 C74 O14 174.8(7) .
C64 C14 C74 O14 -5.8(12) .
Cu1A O44 C84 O34 7.5(10) .
Cu1A O44 C84 C34 -173.3(5) .
Cu9 O34 C84 O44 -1.5(10) .
Cu9 O34 C84 C34 179.3(4) .
C44 C34 C84 O44 -172.7(7) .
C24 C34 C84 O44 9.9(10) .
C44 C34 C84 O34 6.5(10) .
C24 C34 C84 O34 -170.8(6) .
C65 C15 C25 C35 3.1(10) .
C75 C15 C25 C35 -175.9(6) .
C15 C25 C35 C45 -1.5(10) .
C15 C25 C35 C85 177.0(6) .
C25 C35 C45 C55 -1.6(11) .
C85 C35 C45 C55 180.0(7) .
C35 C45 C55 C65 3.0(12) .
C45 C55 C65 C15 -1.3(12) .
C25 C15 C65 C55 -1.7(11) .
C75 C15 C65 C55 177.2(7) .
Cu1A O25 C75 O15 -2.8(11) .
Cu1A O25 C75 C15 179.0(4) .
Cu9 O15 C75 O25 7.2(10) .
Cu9 O15 C75 C15 -174.6(4) .
C25 C15 C75 O25 -7.5(10) .
C65 C15 C75 O25 173.5(7) .
C25 C15 C75 O15 174.1(6) .
C65 C15 C75 O15 -4.9(10) .
Cu1B O35 C85 O45 -7.5(10) .
Cu1B O35 C85 C35 173.9(4) .
Cu1C O45 C85 O35 3.2(10) .
Cu1C O45 C85 C35 -178.2(4) .
C45 C35 C85 O35 4.6(10) .
C25 C35 C85 O35 -173.8(6) .
C45 C35 C85 O45 -174.2(7) .
C25 C35 C85 O45 7.4(10) .
C66 C16 C26 C36 2.0(12) .
C76 C16 C26 C36 -176.2(7) .
C16 C26 C36 C46 -3.0(11) .
C16 C26 C36 C86 177.1(7) .
C26 C36 C46 C56 2.0(12) .
C86 C36 C46 C56 -178.1(8) .
C36 C46 C56 C66 0.0(13) .
C26 C16 C66 C56 0.1(13) .
C76 C16 C66 C56 178.3(8) .
C46 C56 C66 C16 -1.1(14) .
Cu6 O26 C76 O16 -3.9(11) 2_666
Cu6 O26 C76 C16 176.2(5) 2_666
Cu5 O16 C76 O26 7.8(11) 2_666
Cu5 O16 C76 C16 -172.4(5) 2_666
C26 C16 C76 O26 -6.1(11) .
C66 C16 C76 O26 175.7(7) .
C26 C16 C76 O16 174.1(7) .
C66 C16 C76 O16 -4.1(11) .
Cu1C O46 C86 O36 2.7(10) .
Cu1C O46 C86 C36 -176.0(5) .
Cu1B O36 C86 O46 -5.1(10) .
Cu1B O36 C86 C36 173.6(5) .
C46 C36 C86 O46 -175.5(7) .
C26 C36 C86 O46 4.4(10) .
C46 C36 C86 O36 5.8(11) .
C26 C36 C86 O36 -174.3(6) .
C67 C17 C27 C37 4.6(12) .
C77 C17 C27 C37 -175.3(7) .
C17 C27 C37 C47 -3.5(12) .
C17 C27 C37 C87 175.6(7) .
C27 C37 C47 C57 0.9(14) .
C87 C37 C47 C57 -178.2(9) .
C37 C47 C57 C67 0.5(18) .
C47 C57 C67 C17 0.6(18) .
C27 C17 C67 C57 -3.1(16) .
C77 C17 C67 C57 176.8(10) .
Cu2 O27 C77 O17 -4.4(11) .
Cu2 O27 C77 C17 174.4(5) .
Cu1 O17 C77 O27 2.1(11) .
Cu1 O17 C77 C17 -176.7(5) .
C27 C17 C77 O27 -6.2(11) .
C67 C17 C77 O27 173.8(8) .
C27 C17 C77 O17 172.7(7) .
C67 C17 C77 O17 -7.2(12) .
Cu1C O47 C87 O37 4.2(10) 2_666
Cu1C O47 C87 C37 -175.3(4) 2_666
Cu1B O37 C87 O47 -1.1(10) 2_666
Cu1B O37 C87 C37 178.3(4) 2_666
C47 C37 C87 O47 -175.2(8) .
C27 C37 C87 O47 5.6(10) .
C47 C37 C87 O37 5.2(11) .
C27 C37 C87 O37 -173.9(7) .
C68 C18 C28 C38 -0.5(11) .
C78 C18 C28 C38 -175.1(7) .
C18 C28 C38 C48 -1.5(11) .
C18 C28 C38 C88 174.0(7) .
C28 C38 C48 C58 1.8(11) .
C88 C38 C48 C58 -173.9(7) .
C38 C48 C58 C68 0.0(12) .
C48 C58 C68 C18 -2.0(12) .
C28 C18 C68 C58 2.3(12) .
C78 C18 C68 C58 176.9(7) .
Cu8 O28 C78 O18 -2.2(11) 2_666
Cu8 O28 C78 C18 177.4(5) 2_666
Cu7 O18 C78 O28 0.4(10) 2_666
Cu7 O18 C78 C18 -179.2(5) 2_666
C28 C18 C78 O28 -2.6(11) .
C68 C18 C78 O28 -177.2(7) .
C28 C18 C78 O18 177.0(7) .
C68 C18 C78 O18 2.4(11) .
Cu1 O38 C88 O48 -12.6(10) .
Cu1 O38 C88 C38 168.9(5) .
Cu2 O48 C88 O38 9.7(10) .
Cu2 O48 C88 C38 -171.8(4) .
C28 C38 C88 O38 -177.3(7) .
C48 C38 C88 O38 -1.9(10) .
C28 C38 C88 O48 4.0(10) .
C48 C38 C88 O48 179.5(6) .
C69 C19 C29 C39 -0.1(14) .
C79 C19 C29 C39 -176.4(8) .
C19 C29 C39 C49 -0.4(15) .
C19 C29 C39 C89 176.4(8) .
C29 C39 C49 C59 1.3(18) .
C89 C39 C49 C59 -175.6(11) .
C39 C49 C59 C69 -2(2) .
C49 C59 C69 C19 1(2) .
C29 C19 C69 C59 -0.3(17) .
C79 C19 C69 C59 176.1(11) .
Cu1B O19 C79 O29 3.5(11) .
Cu1B O19 C79 C19 -174.9(6) .
Cu1C O29 C79 O19 -7.3(12) .
Cu1C O29 C79 C19 171.1(5) .
C29 C19 C79 O19 174.9(8) .
C69 C19 C79 O19 -1.4(13) .
C29 C19 C79 O29 -3.7(12) .
C69 C19 C79 O29 -180.0(9) .
Cu3 O39 C89 O49 2.5(13) .
Cu3 O39 C89 C39 -177.7(6) .
Cu4 O49 C89 O39 6.5(12) .
Cu4 O49 C89 C39 -173.4(6) .
C29 C39 C89 O39 -173.8(9) .
C49 C39 C89 O39 3.0(14) .
C29 C39 C89 O49 6.1(13) .
C49 C39 C89 O49 -177.1(9) .
C6A C1A C2A C3A -0.3(13) .
C7A C1A C2A C3A -174.8(8) .
C1A C2A C3A C4A 1.9(13) .
C1A C2A C3A C8A 177.7(8) .
C2A C3A C4A C5A -2.5(15) .
C8A C3A C4A C5A -178.2(9) .
C3A C4A C5A C6A 1.4(17) .
C2A C1A C6A C5A -0.8(15) .
C7A C1A C6A C5A 173.7(9) .
C4A C5A C6A C1A 0.3(17) .
Cu4 O2A C7A O1A -8.4(12) .
Cu4 O2A C7A C1A 169.6(6) .
Cu3 O1A C7A O2A 15.4(12) .
Cu3 O1A C7A C1A -162.6(6) .
C6A C1A C7A O2A -168.5(9) .
C2A C1A C7A O2A 6.0(13) .
C6A C1A C7A O1A 9.7(13) .
C2A C1A C7A O1A -175.9(8) .
Cu1A O4A C8A O3A 10.8(11) .
Cu1A O4A C8A C3A -169.3(5) .
Cu9 O3A C8A O4A -5.0(11) .
Cu9 O3A C8A C3A 175.1(5) .
C4A C3A C8A O4A 176.2(8) .
C2A C3A C8A O4A 0.5(12) .
C4A C3A C8A O3A -3.9(12) .
C2A C3A C8A O3A -179.6(7) .
C6B C1B C2B C3B -3.3(10) .
C7B C1B C2B C3B 176.0(6) .
C1B C2B C3B C4B 2.4(10) .
C1B C2B C3B C8B -176.9(6) .
C2B C3B C4B C5B 0.8(11) .
C8B C3B C4B C5B -179.9(7) .
C3B C4B C5B C6B -3.2(12) .
C4B C5B C6B C1B 2.4(12) .
C2B C1B C6B C5B 0.9(12) .
C7B C1B C6B C5B -178.3(7) .
Cu6 O2B C7B O1B 2.5(10) .
Cu6 O2B C7B C1B -175.9(4) .
Cu5 O1B C7B O2B -5.3(10) .
Cu5 O1B C7B C1B 173.1(4) .
C2B C1B C7B O2B 4.8(10) .
C6B C1B C7B O2B -175.9(7) .
C2B C1B C7B O1B -173.8(6) .
C6B C1B C7B O1B 5.5(10) .
Cu1A O4B C8B O3B 0.9(9) .
Cu1A O4B C8B C3B 179.5(4) .
Cu9 O3B C8B O4B 6.0(9) .
Cu9 O3B C8B C3B -172.6(4) .
C4B C3B C8B O4B 178.0(6) .
C2B C3B C8B O4B -2.7(9) .
C4B C3B C8B O3B -3.2(9) .
C2B C3B C8B O3B 176.1(6) .
C6C C1C C2C C3C -2.8(13) .
C7C C1C C2C C3C -177.9(7) .
C1C C2C C3C C4C -0.7(12) .
C1C C2C C3C C8C 173.2(7) .
C2C C3C C4C C5C 0.4(15) .
C8C C3C C4C C5C -173.5(9) .
C3C C4C C5C C6C 3.1(17) .
C2C C1C C6C C5C 6.5(16) .
C7C C1C C6C C5C -178.6(10) .
C4C C5C C6C C1C -6.7(18) .
Cu7 O1C C7C O2C -1.4(12) .
Cu7 O1C C7C C1C -178.6(5) .
Cu8 O2C C7C O1C 3.1(12) .
Cu8 O2C C7C C1C -179.7(5) .
C6C C1C C7C O1C -8.9(13) .
C2C C1C C7C O1C 166.1(7) .
C6C C1C C7C O2C 173.6(9) .
C2C C1C C7C O2C -11.3(11) .
Cu3 O3C C8C O4C -12.1(12) 2_666
Cu3 O3C C8C C3C 171.5(5) 2_666
Cu4 O4C C8C O3C 1.9(11) 2_666
Cu4 O4C C8C C3C 178.3(5) 2_666
C2C C3C C8C O3C -169.2(7) .
C4C C3C C8C O3C 4.7(12) .
C2C C3C C8C O4C 14.1(11) .
C4C C3C C8C O4C -172.0(8) .
Cu1 O1D C1D N1D 110.3(15) .
C3D N1D C1D O1D 179.5(4) .
C2D N1D C1D O1D 0.0(4) .
Cu1C O1F C1F N1F 146.8(16) .
C2F N1F C1F O1F -179.9(4) .
C3F N1F C1F O1F 0.0(3) .
Cu4 O1G C1G N1G -119(2) .
C2G N1G C1G O1G -179.7(4) .
C3G N1G C1G O1G 0.0(4) .
Cu6 O1H C1H N1H 97(3) .
C2H N1H C1H O1H 178.9(6) .
C3H N1H C1H O1H 0.0(6) .
Cu3 O1J C1J N1J 138.2(6) .
C2J N1J C1J O1J -0.2(3) .
C3J N1J C1J O1J -180.0(3) .
Cu5 O1K C1K N1K 178.1(6) .
C2K N1K C1K O1K 0.0(3) .
C3K N1K C1K O1K 179.9(3) .
Cu7 O1L C1L N1L 169.4(4) .
C2L N1L C1L O1L -0.2(3) .
C3L N1L C1L O1L 179.7(3) .
Cu8 O1M C1M N1M -177.6(15) .
C2M N1M C1M O1M -179.9(5) .
C3M N1M C1M O1M -0.1(4) .
Cu9 O1N C1N N1N -110.4(8) .
C2N N1N C1N O1N 0.2(4) .
C3N N1N C1N O1N -179.7(4) .
Cu1B O1O C1O N1O 179.0(4) .
C2O N1O C1O O1O 0.0(3) .
C3O N1O C1O O1O 179.9(3) .
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 -0.078 -0.078 0.349 4437 1069 ' '
