#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/72/4327272.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_4327272
loop_
_publ_author_name
'Ajay K. Sah'
'Tomoaki Tanase'
'Masahiro Mikuriya'
_publ_contact_author_email       tanase`cc.nara-wu.ac.jp
_publ_contact_author_fax         '+81 742-20-3399'
_publ_contact_author_name        'Tomoaki Tanase'
_publ_contact_author_phone       '+81 742-20-3399'
_publ_section_title
;
 Tri- and Tetranuclear Copper(II) Complexes Consisting of Mononuclear
 Cu(II) Chiral Building Blocks with a Sugar-Derived Schiff's Base Ligand
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2083
_journal_page_last               2092
_journal_paper_doi               10.1021/ic051862+
_journal_volume                  45
_journal_year                    2006
_chemical_absolute_configuration 'CHOOSE rm ad rmad syn or unk'
_chemical_formula_moiety         'C54 H84 Cu3 N2 O14 '
_chemical_formula_sum            'C54 H84 Cu3 N2 O14'
_chemical_formula_weight         1175.90
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      1
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_cell_angle_alpha                110.769(4)
_cell_angle_beta                 98.5016(17)
_cell_angle_gamma                109.585(7)
_cell_formula_units_Z            2
_cell_length_a                   12.782(8)
_cell_length_b                   14.869(9)
_cell_length_c                   17.617(10)
_cell_measurement_reflns_used    3006
_cell_measurement_temperature    153.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.2
_cell_volume                     2811(3)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_molecular_graphics    ORTEP-II
_computing_publication_material  'CrystalStructure 3.7.0'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    SIR92
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.544
_diffrn_measured_fraction_theta_max 0.515
_diffrn_measurement_device_type  'Rigaku Mercury'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            14296
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    1.189
_exptl_absorpt_correction_T_max  0.942
_exptl_absorpt_correction_T_min  0.844
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.389
_exptl_crystal_description       prism
_exptl_crystal_F_000             1242.00
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.96
_refine_diff_density_min         -0.63
_refine_ls_abs_structure_details
'Flack, H. D. (1983), Acta Cryst. A39, 876-881.'
_refine_ls_abs_structure_Flack   0.05(2)
_refine_ls_extinction_coef       -589(41)
_refine_ls_extinction_method
'Larson (1970) Crystallographic Computing eq. 22'
_refine_ls_goodness_of_fit_ref   1.221
_refine_ls_number_parameters     781
_refine_ls_number_reflns         5959
_refine_ls_R_factor_gt           0.0617
_refine_ls_shift/su_max          0.0563
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
'w = 1/[0.0010Fo² + 3.0000σ(Fo²) + 0.5000]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0745
_reflns_number_gt                5944
_reflns_number_total             6713
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            ic0518622Bsi20051027_041727_6.cif
_cod_data_source_block           '_[Cu3(L1)2(n-OctOH)2]_(complex6)'
_cod_original_formula_sum        'C54 H84 Cu3 N2 O14 '
_cod_database_code               4327272
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Cu(1) Cu 0.5239(2) -1.2235(2) -0.81449(13) 0.0211(6) Uani 1.00 1 d .
Cu(2) Cu 0.3518(2) -1.0996(2) -0.70075(13) 0.0232(6) Uani 1.00 1 d .
Cu(3) Cu 0.2494(2) -0.9378(2) -0.54654(13) 0.0201(6) Uani 1.00 1 d .
Cu(4) Cu 0.0187(2) -0.7258(2) -0.81848(13) 0.0196(6) Uani 1.00 1 d .
Cu(5) Cu -0.1510(2) -0.6011(2) -0.70439(14) 0.0226(6) Uani 1.00 1 d .
Cu(6) Cu -0.2531(2) -0.4408(2) -0.55134(14) 0.0195(7) Uani 1.00 1 d .
O(1) O 0.6016(8) -1.2662(8) -0.8940(5) 0.019(2) Uiso 1.00 1 d .
O(2) O 0.4268(8) -1.1901(7) -0.7391(5) 0.015(2) Uiso 1.00 1 d .
O(3) O 0.2763(8) -1.1861(7) -0.6499(5) 0.018(2) Uiso 1.00 1 d .
O(4) O 0.2243(9) -1.3420(9) -0.5713(6) 0.027(2) Uiso 1.00 1 d .
O(5) O 0.4011(8) -1.4235(8) -0.7080(5) 0.016(2) Uiso 1.00 1 d .
O(6) O 0.2335(8) -1.4988(8) -0.5727(5) 0.019(2) Uiso 1.00 1 d .
O(7) O 0.1703(8) -0.8953(7) -0.4704(5) 0.014(2) Uiso 1.00 1 d .
O(8) O 0.3331(8) -0.9788(8) -0.6290(5) 0.019(2) Uiso 1.00 1 d .
O(9) O 0.4019(9) -1.0260(8) -0.7687(5) 0.027(2) Uiso 1.00 1 d .
O(10) O 0.5187(8) -0.8435(8) -0.8106(5) 0.019(2) Uiso 1.00 1 d .
O(11) O 0.3669(8) -0.7422(8) -0.6601(5) 0.017(2) Uiso 1.00 1 d .
O(12) O 0.5380(8) -0.6739(7) -0.7950(5) 0.015(2) Uiso 1.00 1 d .
O(13) O 0.5421(8) -1.0946(8) -0.8279(5) 0.019(2) Uiso 1.00 1 d .
O(14) O 0.2172(9) -1.0741(8) -0.5413(6) 0.026(2) Uiso 1.00 1 d .
O(15) O 0.1003(9) -0.7649(9) -0.8965(6) 0.028(3) Uiso 1.00 1 d .
O(16) O -0.0675(9) -0.6922(9) -0.7412(6) 0.027(3) Uiso 1.00 1 d .
O(17) O -0.2258(9) -0.6893(8) -0.6536(5) 0.025(2) Uiso 1.00 1 d .
O(18) O -0.2711(8) -0.8438(7) -0.5739(5) 0.015(2) Uiso 1.00 1 d .
O(19) O -0.0978(8) -0.9305(8) -0.7125(5) 0.022(2) Uiso 1.00 1 d .
O(20) O -0.2686(10) -1.0022(9) -0.5755(6) 0.031(3) Uiso 1.00 1 d .
O(21) O -0.3440(9) -0.4045(9) -0.4776(6) 0.024(2) Uiso 1.00 1 d .
O(22) O -0.1834(8) -0.4815(7) -0.6369(5) 0.016(2) Uiso 1.00 1 d .
O(23) O -0.0983(8) -0.5282(7) -0.7726(5) 0.020(2) Uiso 1.00 1 d .
O(24) O 0.0154(8) -0.3377(8) -0.8085(5) 0.021(2) Uiso 1.00 1 d .
O(25) O -0.1309(8) -0.2352(8) -0.6537(5) 0.021(2) Uiso 1.00 1 d .
O(26) O 0.0448(10) -0.1685(10) -0.7908(7) 0.039(3) Uiso 1.00 1 d .
O(27) O 0.0280(8) -0.6014(8) -0.8353(5) 0.023(2) Uiso 1.00 1 d .
O(28) O -0.2770(8) -0.5716(8) -0.5394(6) 0.024(2) Uiso 1.00 1 d .
N(1) N 0.5095(9) -1.3400(9) -0.7829(6) 0.012(2) Uiso 1.00 1 d .
N(2) N 0.2898(10) -0.8072(10) -0.5630(6) 0.015(2) Uiso 1.00 1 d .
N(3) N 0.0090(12) -0.8363(12) -0.7848(8) 0.031(3) Uiso 1.00 1 d .
N(4) N -0.2188(11) -0.3158(10) -0.5688(7) 0.020(3) Uiso 1.00 1 d .
C(1) C 0.4597(12) -1.3272(11) -0.7105(8) 0.020(3) Uiso 1.00 1 d .
C(2) C 0.3725(14) -1.2813(12) -0.7235(8) 0.020(3) Uiso 1.00 1 d .
C(3) C 0.3327(13) -1.2460(12) -0.6461(9) 0.019(3) Uiso 1.00 1 d .
C(4) C 0.2732(11) -1.3536(11) -0.6442(7) 0.013(3) Uiso 1.00 1 d .
C(5) C 0.3488(13) -1.4105(11) -0.6407(8) 0.018(3) Uiso 1.00 1 d .
C(6) C 0.2888(14) -1.5137(12) -0.6444(9) 0.028(4) Uiso 1.00 1 d .
C(7) C 0.1598(14) -1.4495(13) -0.5822(9) 0.032(4) Uiso 1.00 1 d .
C(8) C 0.1045(15) -1.4347(14) -0.5084(10) 0.044(5) Uiso 1.00 1 d .
C(9) C 0.5438(11) -1.4156(10) -0.8180(7) 0.009(3) Uiso 1.00 1 d .
C(10) C 0.5996(11) -1.4238(10) -0.8825(7) 0.009(3) Uiso 1.00 1 d .
C(11) C 0.6310(14) -1.3471(13) -0.9146(9) 0.020(4) Uiso 1.00 1 d .
C(12) C 0.6878(15) -1.3642(15) -0.9803(10) 0.031(4) Uiso 1.00 1 d .
C(13) C 0.7085(11) -1.4525(11) -1.0058(8) 0.014(3) Uiso 1.00 1 d .
C(14) C 0.6724(15) -1.5341(14) -0.9763(10) 0.035(4) Uiso 1.00 1 d .
C(15) C 0.6233(14) -1.5162(13) -0.9136(9) 0.026(4) Uiso 1.00 1 d .
C(16) C 0.7230(12) -1.2805(11) -1.0167(8) 0.016(3) Uiso 1.00 1 d .
C(17) C 0.8099(15) -1.3125(14) -1.0742(10) 0.039(4) Uiso 1.00 1 d .
C(18) C 0.8045(14) -1.1681(13) -0.9452(9) 0.030(4) Uiso 1.00 1 d .
C(19) C 0.6230(15) -1.2878(14) -1.0700(10) 0.043(5) Uiso 1.00 1 d .
C(20) C 0.3687(12) -0.8022(11) -0.6124(8) 0.019(3) Uiso 1.00 1 d .
C(21) C 0.3406(14) -0.9116(13) -0.6756(9) 0.024(4) Uiso 1.00 1 d .
C(22) C 0.4364(14) -0.9166(13) -0.7149(9) 0.023(4) Uiso 1.00 1 d .
C(23) C 0.4295(11) -0.8486(10) -0.7672(7) 0.011(3) Uiso 1.00 1 d .
C(24) C 0.4559(12) -0.7402(10) -0.7032(7) 0.014(3) Uiso 1.00 1 d .
C(25) C 0.4494(13) -0.6693(12) -0.7470(9) 0.023(3) Uiso 1.00 1 d .
C(26) C 0.5140(13) -0.7781(11) -0.8521(8) 0.021(3) Uiso 1.00 1 d .
C(27) C 0.5984(14) -0.7768(13) -0.9002(9) 0.036(4) Uiso 1.00 1 d .
C(28) C 0.2404(11) -0.7426(11) -0.5401(7) 0.010(3) Uiso 1.00 1 d .
C(29) C 0.1648(11) -0.7441(11) -0.4859(7) 0.013(3) Uiso 1.00 1 d .
C(30) C 0.1325(12) -0.8209(11) -0.4551(8) 0.010(3) Uiso 1.00 1 d .
C(31) C 0.0588(14) -0.8082(13) -0.3971(9) 0.027(4) Uiso 1.00 1 d .
C(32) C 0.0288(13) -0.7253(11) -0.3798(8) 0.021(3) Uiso 1.00 1 d .
C(33) C 0.0659(15) -0.6472(15) -0.4075(10) 0.042(5) Uiso 1.00 1 d .
C(34) C 0.1312(11) -0.6585(10) -0.4640(7) 0.010(3) Uiso 1.00 1 d .
C(35) C 0.0275(13) -0.8915(12) -0.3603(8) 0.020(3) Uiso 1.00 1 d .
C(36) C -0.0640(15) -0.8683(15) -0.3079(10) 0.046(5) Uiso 1.00 1 d .
C(37) C -0.0460(14) -1.0036(13) -0.4323(9) 0.035(4) Uiso 1.00 1 d .
C(38) C 0.1277(14) -0.8845(13) -0.3030(9) 0.035(4) Uiso 1.00 1 d .
C(39) C -0.0369(12) -0.8282(11) -0.7129(8) 0.019(3) Uiso 1.00 1 d .
C(40) C -0.1181(12) -0.7779(11) -0.7229(8) 0.015(3) Uiso 1.00 1 d .
C(41) C -0.1599(13) -0.7500(11) -0.6422(8) 0.017(3) Uiso 1.00 1 d .
C(42) C -0.2318(14) -0.8543(12) -0.6447(9) 0.025(4) Uiso 1.00 1 d .
C(43) C -0.1399(14) -0.9072(12) -0.6395(8) 0.024(4) Uiso 1.00 1 d .
C(44) C -0.2167(12) -1.0146(11) -0.6385(8) 0.019(3) Uiso 1.00 1 d .
C(45) C -0.3377(11) -0.9430(10) -0.5773(7) 0.015(3) Uiso 1.00 1 d .
C(46) C -0.3863(12) -0.9316(11) -0.5051(8) 0.025(3) Uiso 1.00 1 d .
C(47) C 0.0366(14) -0.9097(14) -0.8149(9) 0.028(4) Uiso 1.00 1 d .
C(48) C 0.0866(15) -0.9269(14) -0.8857(10) 0.031(4) Uiso 1.00 1 d .
C(49) C 0.1235(14) -0.8493(13) -0.9192(9) 0.021(4) Uiso 1.00 1 d .
C(50) C 0.1874(13) -0.8657(12) -0.9807(8) 0.018(3) Uiso 1.00 1 d .
C(51) C 0.2054(15) -0.9597(14) -1.0079(10) 0.034(4) Uiso 1.00 1 d .
C(52) C 0.1747(12) -1.0278(12) -0.9710(8) 0.020(3) Uiso 1.00 1 d .
C(53) C 0.1148(11) -1.0146(11) -0.9120(7) 0.013(3) Uiso 1.00 1 d .
C(54) C 0.2313(14) -0.7897(13) -1.0207(10) 0.032(4) Uiso 1.00 1 d .
C(55) C 0.2932(12) -0.8124(11) -1.0793(8) 0.024(3) Uiso 1.00 1 d .
C(56) C 0.1154(12) -0.7840(11) -1.0721(8) 0.023(3) Uiso 1.00 1 d .
C(57) C 0.3056(13) -0.6748(12) -0.9486(8) 0.026(4) Uiso 1.00 1 d .
C(58) C -0.1288(13) -0.3022(12) -0.6151(8) 0.023(4) Uiso 1.00 1 d .
C(59) C -0.1640(11) -0.4159(10) -0.6761(7) 0.010(3) Uiso 1.00 1 d .
C(60) C -0.0753(12) -0.4201(11) -0.7260(8) 0.012(3) Uiso 1.00 1 d .
C(61) C -0.0704(14) -0.3552(12) -0.7691(9) 0.028(4) Uiso 1.00 1 d .
C(62) C -0.0456(14) -0.2366(12) -0.7008(9) 0.025(4) Uiso 1.00 1 d .
C(63) C -0.0350(13) -0.1661(12) -0.7473(9) 0.024(3) Uiso 1.00 1 d .
C(64) C 0.0174(14) -0.2754(12) -0.8523(8) 0.024(4) Uiso 1.00 1 d .
C(65) C 0.1118(11) -0.2697(11) -0.8952(8) 0.020(3) Uiso 1.00 1 d .
C(66) C -0.2497(13) -0.2420(13) -0.5416(9) 0.027(4) Uiso 1.00 1 d .
C(67) C -0.3266(13) -0.2431(13) -0.4908(9) 0.023(4) Uiso 1.00 1 d .
C(68) C -0.3614(17) -0.3194(16) -0.4536(11) 0.035(5) Uiso 1.00 1 d .
C(69) C -0.4371(13) -0.3110(12) -0.4029(9) 0.020(4) Uiso 1.00 1 d .
C(70) C -0.4692(15) -0.2249(14) -0.3833(10) 0.033(4) Uiso 1.00 1 d .
C(71) C -0.4326(12) -0.1497(11) -0.4152(8) 0.021(3) Uiso 1.00 1 d .
C(72) C -0.3595(15) -0.1571(15) -0.4678(10) 0.040(5) Uiso 1.00 1 d .
C(73) C -0.4827(13) -0.3887(12) -0.3631(8) 0.022(3) Uiso 1.00 1 d .
C(74) C -0.5499(12) -0.5009(11) -0.4328(8) 0.022(3) Uiso 1.00 1 d .
C(75) C -0.3703(12) -0.3847(11) -0.3030(8) 0.022(3) Uiso 1.00 1 d .
C(76) C -0.5524(14) -0.3634(13) -0.3052(9) 0.034(4) Uiso 1.00 1 d .
C(77) C 0.5331(13) -1.0843(13) -0.9074(9) 0.032(4) Uiso 1.00 1 d .
C(78) C 0.394(2) -1.1841(19) -0.9722(13) 0.081(7) Uiso 1.00 1 d .
C(79) C 0.351(2) -1.206(2) -1.0571(18) 0.131(10) Uiso 1.00 1 d .
C(80) C 0.227(2) -1.301(2) -1.106(2) 0.133(11) Uiso 1.00 1 d .
C(81) C 0.200(2) -1.415(2) -1.1036(19) 0.114(10) Uiso 1.00 1 d .
C(82) C 0.286(2) -1.469(2) -1.1698(18) 0.123(10) Uiso 1.00 1 d .
C(83) C 0.286(2) -1.554(2) -1.1513(19) 0.127(11) Uiso 1.00 1 d .
C(84) C 0.363(2) -1.588(2) -1.2008(18) 0.129(11) Uiso 1.00 1 d .
C(85) C 0.2198(11) -1.0898(11) -0.4642(7) 0.015(3) Uiso 1.00 1 d .
C(86) C 0.3396(14) -1.0148(13) -0.3927(9) 0.037(4) Uiso 1.00 1 d .
C(87) C 0.3484(17) -1.0430(16) -0.3187(11) 0.060(5) Uiso 1.00 1 d .
C(88) C 0.472(2) -0.9696(19) -0.2479(14) 0.077(6) Uiso 1.00 1 d .
C(89) C 0.4963(17) -1.0049(16) -0.1793(11) 0.066(5) Uiso 1.00 1 d .
C(90) C 0.6242(17) -0.9465(16) -0.1204(11) 0.058(5) Uiso 1.00 1 d .
C(91) C 0.648(2) -0.995(2) -0.0702(15) 0.095(8) Uiso 1.00 1 d .
C(92) C 0.7661(19) -0.9310(19) -0.0055(14) 0.079(7) Uiso 1.00 1 d .
C(93) C 0.0441(15) -0.5846(15) -0.9091(10) 0.041(5) Uiso 1.00 1 d .
C(94) C -0.0683(11) -0.6366(10) -0.9777(7) 0.017(2) Uiso 1.00 1 d .
C(95) C -0.0605(16) -0.6081(15) -1.0523(11) 0.054(5) Uiso 1.00 1 d .
C(96) C -0.1680(18) -0.6702(17) -1.1248(12) 0.062(5) Uiso 1.00 1 d .
C(97) C -0.1619(18) -0.6335(17) -1.1977(12) 0.070(6) Uiso 1.00 1 d .
C(98) C -0.2737(17) -0.6951(16) -1.2761(12) 0.066(5) Uiso 1.00 1 d .
C(99) C -0.369(2) -0.662(2) -1.2629(15) 0.100(8) Uiso 1.00 1 d .
C(100) C -0.475(2) -0.712(2) -1.3451(16) 0.102(9) Uiso 1.00 1 d .
C(101) C -0.2593(16) -0.5749(15) -0.4605(10) 0.042(5) Uiso 1.00 1 d .
C(102) C -0.158(2) -0.523(2) -0.4086(15) 0.093(8) Uiso 1.00 1 d .
C(103) C -0.1030(17) -0.4226(16) -0.3871(12) 0.063(5) Uiso 1.00 1 d .
C(104) C 0.012(2) -0.346(2) -0.2910(17) 0.115(9) Uiso 1.00 1 d .
C(105) C 0.064(3) -0.239(3) -0.279(2) 0.139(13) Uiso 1.00 1 d .
C(106) C 0.020(3) -0.173(3) -0.280(2) 0.168(14) Uiso 1.00 1 d .
C(107) C -0.047(3) -0.168(3) -0.211(2) 0.162(14) Uiso 1.00 1 d .
C(108) C -0.118(2) -0.091(2) -0.1902(16) 0.096(8) Uiso 1.00 1 d .
H(1) H 0.4868 -1.0953 -0.8223 0.038 Uiso 1.00 1 c R
H(2) H 0.2789 -1.0635 -0.5393 0.038 Uiso 1.00 1 c R
H(3) H -0.2310 -0.6180 -0.5900 0.038 Uiso 1.00 1 c R
H(4) H 0.0428 -0.5174 -0.7809 0.038 Uiso 1.00 1 c R
H(5) H 0.5226 -1.2757 -0.6556 0.024 Uiso 1.00 1 c R
H(6) H 0.3025 -1.3349 -0.7733 0.024 Uiso 1.00 1 c R
H(7) H 0.4044 -1.2001 -0.5959 0.023 Uiso 1.00 1 c R
H(8) H 0.2065 -1.3983 -0.6979 0.016 Uiso 1.00 1 c R
H(9) H 0.4131 -1.3658 -0.5857 0.022 Uiso 1.00 1 c R
H(10) H 0.3484 -1.5392 -0.6314 0.034 Uiso 1.00 1 c R
H(11) H 0.2312 -1.5668 -0.7003 0.034 Uiso 1.00 1 c R
H(12) H 0.0976 -1.4940 -0.6384 0.039 Uiso 1.00 1 c R
H(13) H 0.1588 -1.4248 -0.4575 0.053 Uiso 1.00 1 c R
H(14) H 0.0318 -1.4973 -0.5252 0.053 Uiso 1.00 1 c R
H(15) H 0.0880 -1.3720 -0.4958 0.053 Uiso 1.00 1 c R
H(16) H 0.5287 -1.4690 -0.7983 0.010 Uiso 1.00 1 c R
H(17) H 0.7493 -1.4631 -1.0467 0.017 Uiso 1.00 1 c R
H(18) H 0.6920 -1.5930 -0.9941 0.042 Uiso 1.00 1 c R
H(19) H 0.5971 -1.5682 -0.8931 0.031 Uiso 1.00 1 c R
H(20) H 0.8901 -1.2747 -1.0361 0.047 Uiso 1.00 1 c R
H(21) H 0.8044 -1.2912 -1.1208 0.047 Uiso 1.00 1 c R
H(22) H 0.7878 -1.3890 -1.0978 0.047 Uiso 1.00 1 c R
H(23) H 0.7574 -1.1310 -0.9228 0.037 Uiso 1.00 1 c R
H(24) H 0.8576 -1.1277 -0.9679 0.037 Uiso 1.00 1 c R
H(25) H 0.8498 -1.1752 -0.8994 0.037 Uiso 1.00 1 c R
H(26) H 0.6050 -1.3364 -1.1298 0.052 Uiso 1.00 1 c R
H(27) H 0.6422 -1.2158 -1.0648 0.052 Uiso 1.00 1 c R
H(28) H 0.5552 -1.3101 -1.0503 0.052 Uiso 1.00 1 c R
H(29) H 0.4492 -0.7714 -0.5730 0.023 Uiso 1.00 1 c R
H(30) H 0.2641 -0.9420 -0.7202 0.029 Uiso 1.00 1 c R
H(31) H 0.5141 -0.8857 -0.6716 0.027 Uiso 1.00 1 c R
H(32) H 0.3516 -0.8845 -0.8112 0.013 Uiso 1.00 1 c R
H(33) H 0.5344 -0.7063 -0.6602 0.017 Uiso 1.00 1 c R
H(34) H 0.4686 -0.5964 -0.7051 0.028 Uiso 1.00 1 c R
H(35) H 0.3717 -0.6979 -0.7883 0.028 Uiso 1.00 1 c R
H(36) H 0.4327 -0.8112 -0.8911 0.025 Uiso 1.00 1 c R
H(37) H 0.6741 -0.7172 -0.8655 0.044 Uiso 1.00 1 c R
H(38) H 0.5692 -0.7700 -0.9516 0.044 Uiso 1.00 1 c R
H(39) H 0.6073 -0.8435 -0.9164 0.044 Uiso 1.00 1 c R
H(40) H 0.2575 -0.6878 -0.5584 0.012 Uiso 1.00 1 c R
H(41) H -0.0235 -0.7212 -0.3470 0.025 Uiso 1.00 1 c R
H(42) H 0.0457 -0.5887 -0.3910 0.050 Uiso 1.00 1 c R
H(43) H 0.1549 -0.6086 -0.4868 0.012 Uiso 1.00 1 c R
H(44) H -0.0226 -0.8166 -0.2484 0.055 Uiso 1.00 1 c R
H(45) H -0.1175 -0.9347 -0.3099 0.055 Uiso 1.00 1 c R
H(46) H -0.1082 -0.8403 -0.3361 0.055 Uiso 1.00 1 c R
H(47) H -0.1289 -1.0184 -0.4435 0.042 Uiso 1.00 1 c R
H(48) H -0.0322 -1.0569 -0.4172 0.043 Uiso 1.00 1 c R
H(49) H -0.0232 -1.0059 -0.4835 0.043 Uiso 1.00 1 c R
H(50) H 0.1578 -0.9321 -0.3370 0.042 Uiso 1.00 1 c R
H(51) H 0.1026 -0.9074 -0.2604 0.042 Uiso 1.00 1 c R
H(52) H 0.1890 -0.8121 -0.2742 0.042 Uiso 1.00 1 c R
H(53) H 0.0289 -0.7820 -0.6588 0.023 Uiso 1.00 1 c R
H(54) H -0.1878 -0.8324 -0.7727 0.017 Uiso 1.00 1 c R
H(55) H -0.0925 -0.7087 -0.5888 0.021 Uiso 1.00 1 c R
H(56) H -0.2978 -0.9004 -0.6987 0.030 Uiso 1.00 1 c R
H(57) H -0.0732 -0.8612 -0.5859 0.029 Uiso 1.00 1 c R
H(58) H -0.2791 -1.0568 -0.6938 0.022 Uiso 1.00 1 c R
H(59) H -0.1691 -1.0543 -0.6346 0.022 Uiso 1.00 1 c R
H(60) H -0.4036 -0.9831 -0.6316 0.019 Uiso 1.00 1 c R
H(61) H -0.3317 -0.9290 -0.4582 0.030 Uiso 1.00 1 c R
H(62) H -0.4613 -0.9921 -0.5227 0.030 Uiso 1.00 1 c R
H(63) H -0.3973 -0.8659 -0.4862 0.030 Uiso 1.00 1 c R
H(64) H 0.0238 -0.9593 -0.7912 0.033 Uiso 1.00 1 c R
H(65) H 0.2432 -0.9728 -1.0506 0.041 Uiso 1.00 1 c R
H(66) H 0.1853 -1.0912 -0.9939 0.024 Uiso 1.00 1 c R
H(67) H 0.0978 -1.0619 -0.8862 0.016 Uiso 1.00 1 c R
H(68) H 0.3771 -0.7824 -1.0513 0.029 Uiso 1.00 1 c R
H(69) H 0.2788 -0.7823 -1.1190 0.029 Uiso 1.00 1 c R
H(70) H 0.2633 -0.8895 -1.1107 0.029 Uiso 1.00 1 c R
H(71) H 0.0881 -0.8400 -1.1303 0.028 Uiso 1.00 1 c R
H(72) H 0.1341 -0.7153 -1.0738 0.028 Uiso 1.00 1 c R
H(73) H 0.0542 -0.7975 -1.0447 0.028 Uiso 1.00 1 c R
H(74) H 0.2536 -0.6396 -0.9358 0.031 Uiso 1.00 1 c R
H(75) H 0.3649 -0.6354 -0.9682 0.031 Uiso 1.00 1 c R
H(76) H 0.3437 -0.6768 -0.8970 0.031 Uiso 1.00 1 c R
H(77) H -0.0495 -0.2747 -0.5748 0.028 Uiso 1.00 1 c R
H(78) H -0.2397 -0.4366 -0.7178 0.012 Uiso 1.00 1 c R
H(79) H 0.0024 -0.3849 -0.6819 0.015 Uiso 1.00 1 c R
H(80) H -0.1487 -0.3806 -0.8098 0.034 Uiso 1.00 1 c R
H(81) H 0.0317 -0.2115 -0.6590 0.029 Uiso 1.00 1 c R
H(82) H -0.1132 -0.1870 -0.7845 0.029 Uiso 1.00 1 c R
H(83) H -0.0077 -0.0922 -0.7042 0.029 Uiso 1.00 1 c R
H(84) H -0.0584 -0.3046 -0.8972 0.028 Uiso 1.00 1 c R
H(85) H 0.1837 -0.2085 -0.8556 0.024 Uiso 1.00 1 c R
H(86) H 0.0885 -0.2606 -0.9466 0.024 Uiso 1.00 1 c R
H(87) H 0.1250 -0.3343 -0.9108 0.024 Uiso 1.00 1 c R
H(88) H -0.2256 -0.1856 -0.5578 0.032 Uiso 1.00 1 c R
H(89) H -0.5098 -0.2137 -0.3423 0.040 Uiso 1.00 1 c R
H(90) H -0.4592 -0.0951 -0.4029 0.025 Uiso 1.00 1 c R
H(91) H -0.3316 -0.1039 -0.4869 0.048 Uiso 1.00 1 c R
H(92) H -0.6319 -0.5150 -0.4533 0.026 Uiso 1.00 1 c R
H(93) H -0.5440 -0.5484 -0.4072 0.026 Uiso 1.00 1 c R
H(94) H -0.5175 -0.5130 -0.4807 0.026 Uiso 1.00 1 c R
H(95) H -0.3434 -0.4366 -0.3352 0.026 Uiso 1.00 1 c R
H(96) H -0.3904 -0.3989 -0.2556 0.026 Uiso 1.00 1 c R
H(97) H -0.3082 -0.3132 -0.2806 0.026 Uiso 1.00 1 c R
H(98) H -0.4946 -0.3246 -0.2486 0.041 Uiso 1.00 1 c R
H(99) H -0.6125 -0.4274 -0.3082 0.041 Uiso 1.00 1 c R
H(100) H -0.5883 -0.3182 -0.3153 0.041 Uiso 1.00 1 c R
H(101) H 0.5934 -1.0977 -0.9332 0.038 Uiso 1.00 1 c R
H(102) H 0.5392 -1.0131 -0.8990 0.038 Uiso 1.00 1 c R
H(103) H 0.3901 -1.2508 -0.9699 0.097 Uiso 1.00 1 c R
H(104) H 0.3388 -1.1646 -0.9439 0.097 Uiso 1.00 1 c R
H(105) H 0.4075 -1.2231 -1.0862 0.158 Uiso 1.00 1 c R
H(106) H 0.3494 -1.1416 -1.0605 0.158 Uiso 1.00 1 c R
H(107) H 0.2150 -1.3130 -1.1667 0.160 Uiso 1.00 1 c R
H(108) H 0.1697 -1.2745 -1.0871 0.160 Uiso 1.00 1 c R
H(109) H 0.1165 -1.4618 -1.1345 0.137 Uiso 1.00 1 c R
H(110) H 0.2175 -1.4080 -1.0447 0.137 Uiso 1.00 1 c R
H(111) H 0.2591 -1.4839 -1.2303 0.147 Uiso 1.00 1 c R
H(112) H 0.3665 -1.4122 -1.1449 0.147 Uiso 1.00 1 c R
H(113) H 0.3181 -1.5391 -1.0913 0.153 Uiso 1.00 1 c R
H(114) H 0.2056 -1.6110 -1.1738 0.153 Uiso 1.00 1 c R
H(115) H 0.3152 -1.6337 -1.2603 0.155 Uiso 1.00 1 c R
H(116) H 0.3955 -1.6276 -1.1782 0.155 Uiso 1.00 1 c R
H(117) H 0.4264 -1.5260 -1.1975 0.155 Uiso 1.00 1 c R
H(118) H 0.1999 -1.1653 -0.4782 0.018 Uiso 1.00 1 c R
H(119) H 0.1598 -1.0714 -0.4412 0.019 Uiso 1.00 1 c R
H(120) H 0.4008 -1.0261 -0.4182 0.045 Uiso 1.00 1 c R
H(121) H 0.3549 -0.9391 -0.3730 0.045 Uiso 1.00 1 c R
H(122) H 0.3391 -1.1170 -0.3371 0.072 Uiso 1.00 1 c R
H(123) H 0.2847 -1.0356 -0.2948 0.072 Uiso 1.00 1 c R
H(124) H 0.4724 -0.8985 -0.2208 0.092 Uiso 1.00 1 c R
H(125) H 0.5333 -0.9635 -0.2763 0.092 Uiso 1.00 1 c R
H(126) H 0.4449 -0.9955 -0.1432 0.080 Uiso 1.00 1 c R
H(127) H 0.4770 -1.0815 -0.2073 0.080 Uiso 1.00 1 c R
H(128) H 0.6764 -0.9439 -0.1567 0.070 Uiso 1.00 1 c R
H(129) H 0.6389 -0.8726 -0.0842 0.070 Uiso 1.00 1 c R
H(130) H 0.6414 -1.0662 -0.1066 0.114 Uiso 1.00 1 c R
H(131) H 0.5911 -1.0045 -0.0383 0.114 Uiso 1.00 1 c R
H(132) H 0.8214 -0.9530 -0.0315 0.095 Uiso 1.00 1 c R
H(133) H 0.7659 -0.9444 0.0451 0.095 Uiso 1.00 1 c R
H(134) H 0.7892 -0.8552 0.0109 0.095 Uiso 1.00 1 c R
H(135) H 0.0999 -0.6127 -0.9295 0.050 Uiso 1.00 1 c R
H(136) H 0.0773 -0.5077 -0.8934 0.050 Uiso 1.00 1 c R
H(137) H -0.1270 -0.6173 -0.9534 0.020 Uiso 1.00 1 c R
H(138) H -0.0948 -0.7142 -0.9985 0.020 Uiso 1.00 1 c R
H(139) H -0.0428 -0.5319 -1.0324 0.064 Uiso 1.00 1 c R
H(140) H 0.0050 -0.6190 -1.0716 0.064 Uiso 1.00 1 c R
H(141) H -0.2348 -0.6617 -1.1061 0.074 Uiso 1.00 1 c R
H(142) H -0.1842 -0.7462 -1.1477 0.074 Uiso 1.00 1 c R
H(143) H -0.0987 -0.6467 -1.2192 0.084 Uiso 1.00 1 c R
H(144) H -0.1400 -0.5563 -1.1737 0.084 Uiso 1.00 1 c R
H(145) H -0.2542 -0.6866 -1.3262 0.079 Uiso 1.00 1 c R
H(146) H -0.3025 -0.7715 -1.2903 0.079 Uiso 1.00 1 c R
H(147) H -0.3395 -0.5842 -1.2409 0.120 Uiso 1.00 1 c R
H(148) H -0.3993 -0.6820 -1.2199 0.120 Uiso 1.00 1 c R
H(149) H -0.4627 -0.6660 -1.3742 0.122 Uiso 1.00 1 c R
H(150) H -0.5487 -0.7235 -1.3318 0.122 Uiso 1.00 1 c R
H(151) H -0.4774 -0.7805 -1.3823 0.122 Uiso 1.00 1 c R
H(152) H -0.3193 -0.5595 -0.4355 0.050 Uiso 1.00 1 c R
H(153) H -0.2746 -0.6490 -0.4719 0.050 Uiso 1.00 1 c R
H(154) H -0.1064 -0.5594 -0.4231 0.112 Uiso 1.00 1 c R
H(155) H -0.1712 -0.5258 -0.3553 0.112 Uiso 1.00 1 c R
H(156) H -0.1562 -0.3869 -0.3808 0.076 Uiso 1.00 1 c R
H(157) H -0.0760 -0.4194 -0.4363 0.076 Uiso 1.00 1 c R
H(158) H -0.0115 -0.3521 -0.2412 0.138 Uiso 1.00 1 c R
H(159) H 0.0712 -0.3744 -0.2987 0.138 Uiso 1.00 1 c R
H(160) H 0.1224 -0.2003 -0.2221 0.167 Uiso 1.00 1 c R
H(161) H 0.1082 -0.2342 -0.3204 0.167 Uiso 1.00 1 c R
H(162) H -0.0416 -0.2084 -0.3349 0.202 Uiso 1.00 1 c R
H(163) H 0.0719 -0.1021 -0.2715 0.202 Uiso 1.00 1 c R
H(164) H 0.0159 -0.1435 -0.1581 0.194 Uiso 1.00 1 c R
H(165) H -0.1026 -0.2400 -0.2235 0.194 Uiso 1.00 1 c R
H(166) H -0.0628 -0.0197 -0.1477 0.116 Uiso 1.00 1 c R
H(167) H -0.1808 -0.1192 -0.1679 0.116 Uiso 1.00 1 c R
H(168) H -0.1508 -0.0876 -0.2425 0.116 Uiso 1.00 1 c R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.003 0.002
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.000 0.000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
Cu Cu 0.320 1.265
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.006 0.003
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.011 0.006
;
International Tables for Crystallography
(1992, 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
O(1) Cu(1) O(2) 174.2(3)
O(1) Cu(1) O(13) 94.1(5)
O(1) Cu(1) N(1) 92.8(5)
O(2) Cu(1) O(13) 87.7(5)
O(2) Cu(1) N(1) 86.0(5)
O(13) Cu(1) N(1) 171.4(4)
O(2) Cu(2) O(3) 88.8(5)
O(2) Cu(2) O(8) 157.8(3)
O(2) Cu(2) O(9) 92.9(5)
O(3) Cu(2) O(8) 94.0(4)
O(3) Cu(2) O(9) 169.6(3)
O(8) Cu(2) O(9) 88.3(5)
O(7) Cu(3) O(8) 177.8(5)
O(7) Cu(3) O(14) 94.7(5)
O(7) Cu(3) N(2) 92.2(5)
O(8) Cu(3) O(14) 87.4(5)
O(8) Cu(3) N(2) 85.7(5)
O(14) Cu(3) N(2) 173.0(5)
O(15) Cu(4) O(16) 177.7(4)
O(15) Cu(4) O(27) 94.0(5)
O(15) Cu(4) N(3) 93.7(6)
O(16) Cu(4) O(27) 87.8(5)
O(16) Cu(4) N(3) 84.5(6)
O(27) Cu(4) N(3) 171.2(5)
O(16) Cu(5) O(17) 88.4(5)
O(16) Cu(5) O(22) 160.6(3)
O(16) Cu(5) O(23) 91.9(5)
O(17) Cu(5) O(22) 94.1(5)
O(17) Cu(5) O(23) 170.2(3)
O(22) Cu(5) O(23) 88.9(4)
O(21) Cu(6) O(22) 171.4(4)
O(21) Cu(6) O(28) 92.6(5)
O(21) Cu(6) N(4) 93.1(6)
O(22) Cu(6) O(28) 89.7(5)
O(22) Cu(6) N(4) 84.8(5)
O(28) Cu(6) N(4) 174.2(6)
Cu(1) O(1) C(11) 129.2(11)
Cu(1) O(2) Cu(2) 143.2(6)
Cu(1) O(2) C(2) 107.9(9)
Cu(2) O(2) C(2) 106.8(9)
Cu(2) O(3) C(3) 107.4(10)
C(4) O(4) C(7) 105.6(11)
C(1) O(5) C(5) 111.7(11)
C(6) O(6) C(7) 109.4(13)
Cu(3) O(7) C(30) 130.4(10)
Cu(2) O(8) Cu(3) 141.0(6)
Cu(2) O(8) C(21) 106.0(8)
Cu(3) O(8) C(21) 106.5(10)
Cu(2) O(9) C(22) 105.3(9)
C(23) O(10) C(26) 106.6(13)
C(20) O(11) C(24) 109.2(13)
C(25) O(12) C(26) 112.9(10)
Cu(1) O(13) C(77) 125.9(9)
Cu(3) O(14) C(85) 124.9(8)
Cu(4) O(15) C(49) 127.1(12)
Cu(4) O(16) Cu(5) 141.4(8)
Cu(4) O(16) C(40) 109.6(10)
Cu(5) O(16) C(40) 105.4(10)
Cu(5) O(17) C(41) 109.5(9)
C(42) O(18) C(45) 111.8(10)
C(39) O(19) C(43) 105.4(11)
C(44) O(20) C(45) 112.7(14)
Cu(6) O(21) C(68) 126.5(13)
Cu(5) O(22) Cu(6) 141.3(6)
Cu(5) O(22) C(59) 105.9(8)
Cu(6) O(22) C(59) 111.7(9)
Cu(5) O(23) C(60) 107.5(8)
C(61) O(24) C(64) 117.4(15)
C(58) O(25) C(62) 105.4(14)
C(63) O(26) C(64) 112.0(12)
Cu(4) O(27) C(93) 126.1(11)
Cu(6) O(28) C(101) 122.8(10)
Cu(1) N(1) C(1) 109.5(11)
Cu(1) N(1) C(9) 125.2(10)
C(1) N(1) C(9) 125.2(15)
Cu(3) N(2) C(20) 110.1(11)
Cu(3) N(2) C(28) 123.9(11)
C(20) N(2) C(28) 125.6(15)
Cu(4) N(3) C(39) 113.2(13)
Cu(4) N(3) C(47) 128.8(14)
C(39) N(3) C(47) 118.0(18)
Cu(6) N(4) C(58) 111.4(12)
Cu(6) N(4) C(66) 130.8(13)
C(58) N(4) C(66) 117.4(16)
O(5) C(1) N(1) 112.5(12)
O(5) C(1) C(2) 108.1(12)
N(1) C(1) C(2) 106.9(14)
O(2) C(2) C(1) 109.1(13)
O(2) C(2) C(3) 108.0(13)
C(1) C(2) C(3) 111.7(15)
O(3) C(3) C(2) 111.7(15)
O(3) C(3) C(4) 122.1(13)
C(2) C(3) C(4) 99.4(12)
O(4) C(4) C(3) 111.1(11)
O(4) C(4) C(5) 108.5(13)
C(3) C(4) C(5) 115.0(13)
O(5) C(5) C(4) 112.1(14)
O(5) C(5) C(6) 107.6(12)
C(4) C(5) C(6) 113.7(14)
O(6) C(6) C(5) 107.1(13)
O(4) C(7) O(6) 111.8(13)
O(4) C(7) C(8) 104.2(13)
O(6) C(7) C(8) 108.6(16)
N(1) C(9) C(10) 125.7(15)
C(9) C(10) C(11) 123.1(15)
C(9) C(10) C(15) 115.5(15)
C(11) C(10) C(15) 121.4(15)
O(1) C(11) C(10) 123.7(15)
O(1) C(11) C(12) 118.0(18)
C(10) C(11) C(12) 118.0(18)
C(11) C(12) C(13) 117.3(19)
C(11) C(12) C(16) 118.8(18)
C(13) C(12) C(16) 124.0(16)
C(12) C(13) C(14) 125.5(16)
C(13) C(14) C(15) 116.8(18)
C(10) C(15) C(14) 120.9(19)
C(12) C(16) C(17) 104.9(15)
C(12) C(16) C(18) 111.6(12)
C(12) C(16) C(19) 110.5(13)
C(17) C(16) C(18) 103.5(11)
C(17) C(16) C(19) 110.0(13)
C(18) C(16) C(19) 115.6(16)
O(11) C(20) N(2) 116.0(15)
O(11) C(20) C(21) 106.2(12)
N(2) C(20) C(21) 109.0(12)
O(8) C(21) C(20) 107.8(12)
O(8) C(21) C(22) 105.1(16)
C(20) C(21) C(22) 112.2(12)
O(9) C(22) C(21) 106.1(12)
O(9) C(22) C(23) 113.0(11)
C(21) C(22) C(23) 100.0(15)
O(10) C(23) C(22) 108.4(13)
O(10) C(23) C(24) 109.5(10)
C(22) C(23) C(24) 106.5(11)
O(11) C(24) C(23) 110.9(10)
O(11) C(24) C(25) 103.9(14)
C(23) C(24) C(25) 110.6(11)
O(12) C(25) C(24) 102.4(14)
O(10) C(26) O(12) 112.9(11)
O(10) C(26) C(27) 107.6(16)
O(12) C(26) C(27) 110.3(12)
N(2) C(28) C(29) 125.7(16)
C(28) C(29) C(30) 122.5(16)
C(28) C(29) C(34) 114.3(15)
C(30) C(29) C(34) 123.1(14)
O(7) C(30) C(29) 123.0(14)
O(7) C(30) C(31) 121.1(16)
C(29) C(30) C(31) 115.7(16)
C(30) C(31) C(32) 118.1(17)
C(30) C(31) C(35) 115.3(17)
C(32) C(31) C(35) 126.7(16)
C(31) C(32) C(33) 125.6(17)
C(32) C(33) C(34) 117.8(19)
C(29) C(34) C(33) 119.6(17)
C(31) C(35) C(36) 105.7(16)
C(31) C(35) C(37) 110.6(12)
C(31) C(35) C(38) 113.8(13)
C(36) C(35) C(37) 103.3(12)
C(36) C(35) C(38) 109.3(13)
C(37) C(35) C(38) 113.3(16)
O(19) C(39) N(3) 113.4(12)
O(19) C(39) C(40) 110.9(12)
N(3) C(39) C(40) 103.8(15)
O(16) C(40) C(39) 111.1(13)
O(16) C(40) C(41) 114.2(13)
C(39) C(40) C(41) 108.8(14)
O(17) C(41) C(40) 104.0(13)
O(17) C(41) C(42) 114.4(13)
C(40) C(41) C(42) 105.2(12)
O(18) C(42) C(41) 112.9(12)
O(18) C(42) C(43) 106.9(14)
C(41) C(42) C(43) 103.4(13)
O(19) C(43) C(42) 113.5(14)
O(19) C(43) C(44) 108.9(11)
C(42) C(43) C(44) 102.2(13)
O(20) C(44) C(43) 113.9(12)
O(18) C(45) O(20) 111.3(11)
O(18) C(45) C(46) 111.6(11)
O(20) C(45) C(46) 108.0(14)
N(3) C(47) C(48) 124(2)
C(47) C(48) C(49) 122.3(18)
C(47) C(48) C(53) 117.2(19)
C(49) C(48) C(53) 119.8(17)
O(15) C(49) C(48) 122.6(16)
O(15) C(49) C(50) 118.9(17)
C(48) C(49) C(50) 118.5(18)
C(49) C(50) C(51) 118.0(17)
C(49) C(50) C(54) 123.6(17)
C(51) C(50) C(54) 118.4(15)
C(50) C(51) C(52) 121.2(17)
C(51) C(52) C(53) 122.2(18)
C(48) C(53) C(52) 119.9(17)
C(50) C(54) C(55) 119.2(18)
C(50) C(54) C(56) 107.2(13)
C(50) C(54) C(57) 109.4(13)
C(55) C(54) C(56) 106.2(14)
C(55) C(54) C(57) 108.8(13)
C(56) C(54) C(57) 105.1(15)
O(25) C(58) N(4) 112.1(15)
O(25) C(58) C(59) 114.8(11)
N(4) C(58) C(59) 100.6(11)
O(22) C(59) C(58) 112.3(11)
O(22) C(59) C(60) 115.4(14)
C(58) C(59) C(60) 108.7(11)
O(23) C(60) C(59) 107.9(11)
O(23) C(60) C(61) 119.7(12)
C(59) C(60) C(61) 109.6(15)
O(24) C(61) C(60) 118.1(17)
O(24) C(61) C(62) 103.9(12)
C(60) C(61) C(62) 109.2(12)
O(25) C(62) C(61) 113.6(12)
O(25) C(62) C(63) 113.0(16)
C(61) C(62) C(63) 108.6(12)
O(26) C(63) C(62) 112.2(17)
O(24) C(64) O(26) 108.3(12)
O(24) C(64) C(65) 110.2(16)
O(26) C(64) C(65) 107.9(11)
N(4) C(66) C(67) 121.8(19)
C(66) C(67) C(68) 124(2)
C(66) C(67) C(72) 116.0(18)
C(68) C(67) C(72) 119.5(17)
O(21) C(68) C(67) 122.7(18)
O(21) C(68) C(69) 117(2)
C(67) C(68) C(69) 119(2)
C(68) C(69) C(70) 119.2(19)
C(68) C(69) C(73) 123.3(19)
C(70) C(69) C(73) 117.4(15)
C(69) C(70) C(71) 122.3(17)
C(70) C(71) C(72) 120.0(19)
C(67) C(72) C(71) 120(2)
C(69) C(73) C(74) 109.9(12)
C(69) C(73) C(75) 107.7(12)
C(69) C(73) C(76) 116.6(17)
C(74) C(73) C(75) 108.1(15)
C(74) C(73) C(76) 110.0(12)
C(75) C(73) C(76) 104.0(12)
O(13) C(77) C(78) 102.4(14)
C(77) C(78) C(79) 122(2)
C(78) C(79) C(80) 115(3)
C(79) C(80) C(81) 120(3)
C(80) C(81) C(82) 103(2)
C(81) C(82) C(83) 103(2)
C(82) C(83) C(84) 100(3)
O(14) C(85) C(86) 112.2(12)
C(85) C(86) C(87) 111.7(14)
C(86) C(87) C(88) 111.6(17)
C(87) C(88) C(89) 115.0(19)
C(88) C(89) C(90) 114.9(18)
C(89) C(90) C(91) 112.8(19)
C(90) C(91) C(92) 113(2)
O(27) C(93) C(94) 111.1(14)
C(93) C(94) C(95) 113.6(13)
C(94) C(95) C(96) 113.4(16)
C(95) C(96) C(97) 112.7(17)
C(96) C(97) C(98) 115.3(17)
C(97) C(98) C(99) 114.3(17)
C(98) C(99) C(100) 115(2)
O(28) C(101) C(102) 118(2)
C(101) C(102) C(103) 120(3)
C(102) C(103) C(104) 118(2)
C(103) C(104) C(105) 110(2)
C(104) C(105) C(106) 131(3)
C(105) C(106) C(107) 105(4)
C(106) C(107) C(108) 121(3)
Cu(1) O(13) H(1) 96.2
C(77) O(13) H(1) 99.6
Cu(3) O(14) H(2) 87.2
C(85) O(14) H(2) 97.1
Cu(4) O(27) H(4) 126.0
C(93) O(27) H(4) 106.7
O(5) C(1) H(5) 110.9
N(1) C(1) H(5) 109.9
C(2) C(1) H(5) 108.3
O(2) C(2) H(6) 109.0
C(1) C(2) H(6) 110.6
C(3) C(2) H(6) 108.4
O(3) C(3) H(7) 106.5
C(2) C(3) H(7) 107.0
C(4) C(3) H(7) 109.2
O(4) C(4) H(8) 107.7
C(3) C(4) H(8) 105.8
C(5) C(4) H(8) 108.5
O(5) C(5) H(9) 107.5
C(4) C(5) H(9) 107.2
C(6) C(5) H(9) 108.5
O(6) C(6) H(10) 107.3
O(6) C(6) H(11) 112.1
C(5) C(6) H(10) 107.4
C(5) C(6) H(11) 114.3
H(10) C(6) H(11) 108.4
O(4) C(7) H(12) 111.9
O(6) C(7) H(12) 109.9
C(8) C(7) H(12) 110.3
C(7) C(8) H(13) 109.7
C(7) C(8) H(14) 109.7
C(7) C(8) H(15) 109.0
H(13) C(8) H(14) 109.5
H(13) C(8) H(15) 109.5
H(14) C(8) H(15) 109.5
N(1) C(9) H(16) 116.5
C(10) C(9) H(16) 117.8
C(12) C(13) H(17) 118.4
C(14) C(13) H(17) 116.1
C(13) C(14) H(18) 122.5
C(15) C(14) H(18) 120.2
C(10) C(15) H(19) 119.3
C(14) C(15) H(19) 119.6
C(16) C(17) H(20) 107.8
C(16) C(17) H(21) 110.3
C(16) C(17) H(22) 110.3
H(20) C(17) H(21) 109.5
H(20) C(17) H(22) 109.5
H(21) C(17) H(22) 109.5
C(16) C(18) H(23) 109.5
C(16) C(18) H(24) 110.0
C(16) C(18) H(25) 108.9
H(23) C(18) H(24) 109.5
H(23) C(18) H(25) 109.5
H(24) C(18) H(25) 109.5
C(16) C(19) H(26) 112.4
C(16) C(19) H(27) 105.1
C(16) C(19) H(28) 110.7
H(26) C(19) H(27) 109.5
H(26) C(19) H(28) 109.5
H(27) C(19) H(28) 109.5
O(11) C(20) H(29) 108.6
N(2) C(20) H(29) 107.9
C(21) C(20) H(29) 108.9
O(8) C(21) H(30) 108.8
C(20) C(21) H(30) 111.2
C(22) C(21) H(30) 111.4
O(9) C(22) H(31) 111.1
C(21) C(22) H(31) 113.0
C(23) C(22) H(31) 113.1
O(10) C(23) H(32) 108.3
C(22) C(23) H(32) 109.8
C(24) C(23) H(32) 114.3
O(11) C(24) H(33) 109.8
C(23) C(24) H(33) 112.4
C(25) C(24) H(33) 109.0
O(12) C(25) H(34) 112.6
O(12) C(25) H(35) 109.1
C(24) C(25) H(34) 111.5
C(24) C(25) H(35) 112.0
H(34) C(25) H(35) 109.1
O(10) C(26) H(36) 106.6
O(12) C(26) H(36) 108.3
C(27) C(26) H(36) 111.1
C(26) C(27) H(37) 110.4
C(26) C(27) H(38) 109.0
C(26) C(27) H(39) 109.0
H(37) C(27) H(38) 109.5
H(37) C(27) H(39) 109.5
H(38) C(27) H(39) 109.5
N(2) C(28) H(40) 117.3
C(29) C(28) H(40) 116.9
C(31) C(32) H(41) 117.5
C(33) C(32) H(41) 116.9
C(32) C(33) H(42) 122.2
C(34) C(33) H(42) 120.0
C(29) C(34) H(43) 120.0
C(33) C(34) H(43) 120.4
C(35) C(36) H(44) 111.3
C(35) C(36) H(45) 109.4
C(35) C(36) H(46) 107.7
H(44) C(36) H(45) 109.5
H(44) C(36) H(46) 109.5
H(45) C(36) H(46) 109.5
C(35) C(37) H(47) 109.7
C(35) C(37) H(48) 110.9
C(35) C(37) H(49) 107.8
H(47) C(37) H(48) 109.5
H(47) C(37) H(49) 109.5
H(48) C(37) H(49) 109.5
C(35) C(38) H(50) 107.7
C(35) C(38) H(51) 109.2
C(35) C(38) H(52) 111.4
H(50) C(38) H(51) 109.5
H(50) C(38) H(52) 109.5
H(51) C(38) H(52) 109.5
O(19) C(39) H(53) 108.5
N(3) C(39) H(53) 109.1
C(40) C(39) H(53) 111.1
O(16) C(40) H(54) 107.6
C(39) C(40) H(54) 107.1
C(41) C(40) H(54) 107.7
O(17) C(41) H(55) 112.5
C(40) C(41) H(55) 111.3
C(42) C(41) H(55) 109.0
O(18) C(42) H(56) 111.0
C(41) C(42) H(56) 112.1
C(43) C(42) H(56) 110.1
O(19) C(43) H(57) 110.4
C(42) C(43) H(57) 110.6
C(44) C(43) H(57) 111.0
O(20) C(44) H(58) 107.8
O(20) C(44) H(59) 110.3
C(43) C(44) H(58) 106.7
C(43) C(44) H(59) 109.8
H(58) C(44) H(59) 108.1
O(18) C(45) H(60) 107.7
O(20) C(45) H(60) 109.5
C(46) C(45) H(60) 108.7
C(45) C(46) H(61) 109.0
C(45) C(46) H(62) 109.9
C(45) C(46) H(63) 109.5
H(61) C(46) H(62) 109.5
H(61) C(46) H(63) 109.5
H(62) C(46) H(63) 109.5
N(3) C(47) H(64) 117.7
C(48) C(47) H(64) 117.9
C(50) C(51) H(65) 118.4
C(52) C(51) H(65) 120.3
C(51) C(52) H(66) 117.3
C(53) C(52) H(66) 119.7
C(48) C(53) H(67) 120.3
C(52) C(53) H(67) 119.6
C(54) C(55) H(68) 112.2
C(54) C(55) H(69) 107.7
C(54) C(55) H(70) 108.5
H(68) C(55) H(69) 109.5
H(68) C(55) H(70) 109.5
H(69) C(55) H(70) 109.5
C(54) C(56) H(71) 106.5
C(54) C(56) H(72) 112.2
C(54) C(56) H(73) 109.7
H(71) C(56) H(72) 109.5
H(71) C(56) H(73) 109.5
H(72) C(56) H(73) 109.5
C(54) C(57) H(74) 108.3
C(54) C(57) H(75) 109.5
C(54) C(57) H(76) 110.6
H(74) C(57) H(75) 109.5
H(74) C(57) H(76) 109.5
H(75) C(57) H(76) 109.5
O(25) C(58) H(77) 110.3
N(4) C(58) H(77) 109.9
C(59) C(58) H(77) 108.7
O(22) C(59) H(78) 107.8
C(58) C(59) H(78) 105.0
C(60) C(59) H(78) 107.0
O(23) C(60) H(79) 107.8
C(59) C(60) H(79) 105.5
C(61) C(60) H(79) 105.4
O(24) C(61) H(80) 110.5
C(60) C(61) H(80) 110.1
C(62) C(61) H(80) 104.0
O(25) C(62) H(81) 107.8
C(61) C(62) H(81) 104.4
C(63) C(62) H(81) 109.1
O(26) C(63) H(82) 112.6
O(26) C(63) H(83) 107.4
C(62) C(63) H(82) 108.7
C(62) C(63) H(83) 108.1
H(82) C(63) H(83) 107.7
O(24) C(64) H(84) 111.8
O(26) C(64) H(84) 110.6
C(65) C(64) H(84) 107.9
C(64) C(65) H(85) 108.3
C(64) C(65) H(86) 109.0
C(64) C(65) H(87) 111.0
H(85) C(65) H(86) 109.5
H(85) C(65) H(87) 109.5
H(86) C(65) H(87) 109.5
N(4) C(66) H(88) 119.7
C(67) C(66) H(88) 118.4
C(69) C(70) H(89) 118.6
C(71) C(70) H(89) 118.8
C(70) C(71) H(90) 119.8
C(72) C(71) H(90) 120.1
C(67) C(72) H(91) 120.4
C(71) C(72) H(91) 119.7
C(73) C(74) H(92) 109.9
C(73) C(74) H(93) 106.7
C(73) C(74) H(94) 111.7
H(92) C(74) H(93) 109.5
H(92) C(74) H(94) 109.5
H(93) C(74) H(94) 109.5
C(73) C(75) H(95) 111.3
C(73) C(75) H(96) 109.6
C(73) C(75) H(97) 107.5
H(95) C(75) H(96) 109.5
H(95) C(75) H(97) 109.5
H(96) C(75) H(97) 109.5
C(73) C(76) H(98) 103.3
C(73) C(76) H(99) 112.0
C(73) C(76) H(100) 112.9
H(98) C(76) H(99) 109.5
H(98) C(76) H(100) 109.5
H(99) C(76) H(100) 109.5
O(13) C(77) H(101) 112.3
O(13) C(77) H(102) 111.1
C(78) C(77) H(101) 110.0
C(78) C(77) H(102) 112.0
H(101) C(77) H(102) 108.9
C(77) C(78) H(103) 107.7
C(77) C(78) H(104) 105.7
C(79) C(78) H(103) 108.0
C(79) C(78) H(104) 105.9
H(103) C(78) H(104) 106.5
C(78) C(79) H(105) 107.2
C(78) C(79) H(106) 109.3
C(80) C(79) H(105) 108.5
C(80) C(79) H(106) 109.2
H(105) C(79) H(106) 107.1
C(79) C(80) H(107) 105.0
C(79) C(80) H(108) 107.1
C(81) C(80) H(107) 107.6
C(81) C(80) H(108) 109.4
H(107) C(80) H(108) 106.7
C(80) C(81) H(109) 108.6
C(80) C(81) H(110) 112.6
C(82) C(81) H(109) 107.0
C(82) C(81) H(110) 115.6
H(109) C(81) H(110) 109.4
C(81) C(82) H(111) 113.3
C(81) C(82) H(112) 104.9
C(83) C(82) H(111) 117.9
C(83) C(82) H(112) 108.9
H(111) C(82) H(112) 107.7
C(82) C(83) H(113) 118.4
C(82) C(83) H(114) 110.2
C(84) C(83) H(113) 108.4
C(84) C(83) H(114) 111.2
H(113) C(83) H(114) 108.3
C(83) C(84) H(115) 107.9
C(83) C(84) H(116) 110.2
C(83) C(84) H(117) 110.3
H(115) C(84) H(116) 109.5
H(115) C(84) H(117) 109.5
H(116) C(84) H(117) 109.5
O(14) C(85) H(118) 109.6
O(14) C(85) H(119) 108.2
C(86) C(85) H(118) 111.9
C(86) C(85) H(119) 106.6
H(118) C(85) H(119) 108.2
C(85) C(86) H(120) 106.7
C(85) C(86) H(121) 112.1
C(87) C(86) H(120) 107.3
C(87) C(86) H(121) 110.6
H(120) C(86) H(121) 108.1
C(86) C(87) H(122) 111.3
C(86) C(87) H(123) 107.8
C(88) C(87) H(122) 106.9
C(88) C(87) H(123) 110.8
H(122) C(87) H(123) 108.5
C(87) C(88) H(124) 106.0
C(87) C(88) H(125) 108.7
C(89) C(88) H(124) 108.4
C(89) C(88) H(125) 110.6
H(124) C(88) H(125) 107.7
C(88) C(89) H(126) 109.8
C(88) C(89) H(127) 108.1
C(90) C(89) H(126) 108.2
C(90) C(89) H(127) 108.2
H(126) C(89) H(127) 107.4
C(89) C(90) H(128) 108.2
C(89) C(90) H(129) 108.2
C(91) C(90) H(128) 109.8
C(91) C(90) H(129) 110.2
H(128) C(90) H(129) 107.4
C(90) C(91) H(130) 109.9
C(90) C(91) H(131) 110.1
C(92) C(91) H(130) 110.1
C(92) C(91) H(131) 106.6
H(130) C(91) H(131) 107.4
C(91) C(92) H(132) 107.5
C(91) C(92) H(133) 110.3
C(91) C(92) H(134) 110.7
H(132) C(92) H(133) 109.5
H(132) C(92) H(134) 109.5
H(133) C(92) H(134) 109.5
O(27) C(93) H(135) 109.1
O(27) C(93) H(136) 109.4
C(94) C(93) H(135) 110.4
C(94) C(93) H(136) 108.5
H(135) C(93) H(136) 108.4
C(93) C(94) H(137) 109.1
C(93) C(94) H(138) 107.6
C(95) C(94) H(137) 109.4
C(95) C(94) H(138) 109.2
H(137) C(94) H(138) 107.8
C(94) C(95) H(139) 108.8
C(94) C(95) H(140) 109.1
C(96) C(95) H(139) 108.8
C(96) C(95) H(140) 109.1
H(139) C(95) H(140) 107.5
C(95) C(96) H(141) 110.1
C(95) C(96) H(142) 109.7
C(97) C(96) H(141) 106.5
C(97) C(96) H(142) 109.6
H(141) C(96) H(142) 108.1
C(96) C(97) H(143) 106.6
C(96) C(97) H(144) 109.3
C(98) C(97) H(143) 106.2
C(98) C(97) H(144) 111.0
H(143) C(97) H(144) 108.0
C(97) C(98) H(145) 109.9
C(97) C(98) H(146) 108.5
C(99) C(98) H(145) 108.3
C(99) C(98) H(146) 108.6
H(145) C(98) H(146) 107.0
C(98) C(99) H(147) 110.1
C(98) C(99) H(148) 109.4
C(100) C(99) H(147) 107.3
C(100) C(99) H(148) 107.6
H(147) C(99) H(148) 107.7
C(99) C(100) H(149) 109.7
C(99) C(100) H(150) 111.8
C(99) C(100) H(151) 106.9
H(149) C(100) H(150) 109.5
H(149) C(100) H(151) 109.5
H(150) C(100) H(151) 109.5
O(28) C(101) H(152) 108.3
O(28) C(101) H(153) 106.7
C(102) C(101) H(152) 113.2
C(102) C(101) H(153) 102.9
H(152) C(101) H(153) 106.7
C(101) C(102) H(154) 112.4
C(101) C(102) H(155) 102.5
C(103) C(102) H(154) 110.2
C(103) C(102) H(155) 103.8
H(154) C(102) H(155) 106.3
C(102) C(103) H(156) 111.5
C(102) C(103) H(157) 104.7
C(104) C(103) H(156) 104.1
C(104) C(103) H(157) 111.6
H(156) C(103) H(157) 107.0
C(103) C(104) H(158) 113.3
C(103) C(104) H(159) 105.6
C(105) C(104) H(158) 112.9
C(105) C(104) H(159) 106.7
H(158) C(104) H(159) 108.0
C(104) C(105) H(160) 104.6
C(104) C(105) H(161) 109.7
C(106) C(105) H(160) 102.2
C(106) C(105) H(161) 100.6
H(160) C(105) H(161) 106.3
C(105) C(106) H(162) 106.2
C(105) C(106) H(163) 118.5
C(107) C(106) H(162) 105.4
C(107) C(106) H(163) 112.0
H(162) C(106) H(163) 108.5
C(106) C(107) H(164) 102.8
C(106) C(107) H(165) 109.8
C(108) C(107) H(164) 108.3
C(108) C(107) H(165) 106.7
H(164) C(107) H(165) 107.1
C(107) C(108) H(166) 108.5
C(107) C(108) H(167) 110.2
C(107) C(108) H(168) 109.7
H(166) C(108) H(167) 109.5
H(166) C(108) H(168) 109.5
H(167) C(108) H(168) 109.5
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Cu(1) O(1) 1.886(11)
Cu(1) O(2) 1.996(11)
Cu(1) O(13) 1.953(13)
Cu(1) N(1) 1.961(15)
Cu(2) O(2) 1.898(12)
Cu(2) O(3) 1.904(11)
Cu(2) O(8) 1.910(11)
Cu(2) O(9) 1.930(13)
Cu(3) O(7) 1.856(11)
Cu(3) O(8) 1.974(11)
Cu(3) O(14) 1.967(14)
Cu(3) N(2) 1.973(15)
Cu(4) O(15) 1.892(12)
Cu(4) O(16) 1.910(12)
Cu(4) O(27) 1.942(13)
Cu(4) N(3) 1.909(19)
Cu(5) O(16) 1.986(14)
Cu(5) O(17) 1.918(12)
Cu(5) O(22) 1.971(11)
Cu(5) O(23) 1.935(12)
Cu(6) O(21) 1.922(12)
Cu(6) O(22) 1.882(11)
Cu(6) O(28) 1.958(14)
Cu(6) N(4) 1.908(17)
O(1) C(11) 1.32(2)
O(2) C(2) 1.44(2)
O(3) C(3) 1.33(2)
O(4) C(4) 1.489(19)
O(4) C(7) 1.46(2)
O(5) C(1) 1.40(2)
O(5) C(5) 1.431(19)
O(6) C(6) 1.52(2)
O(6) C(7) 1.40(2)
O(7) C(30) 1.31(2)
O(8) C(21) 1.49(2)
O(9) C(22) 1.430(19)
O(10) C(23) 1.460(19)
O(10) C(26) 1.42(2)
O(11) C(20) 1.43(2)
O(11) C(24) 1.456(19)
O(12) C(25) 1.51(2)
O(12) C(26) 1.411(17)
O(13) C(77) 1.45(2)
O(14) C(85) 1.456(19)
O(15) C(49) 1.32(2)
O(16) C(40) 1.40(2)
O(17) C(41) 1.47(2)
O(18) C(42) 1.39(2)
O(18) C(45) 1.407(18)
O(19) C(39) 1.46(2)
O(19) C(43) 1.44(2)
O(20) C(44) 1.36(2)
O(20) C(45) 1.45(2)
O(21) C(68) 1.29(2)
O(22) C(59) 1.36(2)
O(23) C(60) 1.420(18)
O(24) C(61) 1.38(2)
O(24) C(64) 1.40(2)
O(25) C(58) 1.40(2)
O(25) C(62) 1.47(2)
O(26) C(63) 1.37(2)
O(26) C(64) 1.455(19)
O(27) C(93) 1.44(2)
O(28) C(101) 1.40(2)
N(1) C(1) 1.49(2)
N(1) C(9) 1.33(2)
N(2) C(20) 1.43(2)
N(2) C(28) 1.30(2)
N(3) C(39) 1.46(2)
N(3) C(47) 1.22(2)
N(4) C(58) 1.51(2)
N(4) C(66) 1.25(2)
C(1) C(2) 1.52(2)
C(2) C(3) 1.51(2)
C(3) C(4) 1.54(2)
C(4) C(5) 1.49(2)
C(5) C(6) 1.44(2)
C(7) C(8) 1.55(2)
C(9) C(10) 1.42(2)
C(10) C(11) 1.41(2)
C(10) C(15) 1.44(2)
C(11) C(12) 1.45(2)
C(12) C(13) 1.36(2)
C(12) C(16) 1.56(2)
C(13) C(14) 1.45(2)
C(14) C(15) 1.34(2)
C(16) C(17) 1.68(2)
C(16) C(18) 1.555(16)
C(16) C(19) 1.42(2)
C(20) C(21) 1.49(2)
C(21) C(22) 1.50(2)
C(22) C(23) 1.60(2)
C(23) C(24) 1.489(18)
C(24) C(25) 1.53(2)
C(26) C(27) 1.47(2)
C(28) C(29) 1.46(2)
C(29) C(30) 1.40(2)
C(29) C(34) 1.42(2)
C(30) C(31) 1.49(2)
C(31) C(32) 1.36(2)
C(31) C(35) 1.56(2)
C(32) C(33) 1.38(3)
C(33) C(34) 1.39(2)
C(35) C(36) 1.64(2)
C(35) C(37) 1.539(17)
C(35) C(38) 1.46(2)
C(39) C(40) 1.49(2)
C(40) C(41) 1.56(2)
C(41) C(42) 1.50(2)
C(42) C(43) 1.63(2)
C(43) C(44) 1.58(2)
C(45) C(46) 1.48(2)
C(47) C(48) 1.47(2)
C(48) C(49) 1.45(3)
C(48) C(53) 1.41(2)
C(49) C(50) 1.45(2)
C(50) C(51) 1.42(3)
C(50) C(54) 1.53(2)
C(51) C(52) 1.37(2)
C(52) C(53) 1.38(2)
C(54) C(55) 1.41(2)
C(54) C(56) 1.66(2)
C(54) C(57) 1.566(18)
C(58) C(59) 1.508(19)
C(59) C(60) 1.54(2)
C(60) C(61) 1.41(2)
C(61) C(62) 1.63(2)
C(62) C(63) 1.53(2)
C(64) C(65) 1.51(2)
C(66) C(67) 1.42(2)
C(67) C(68) 1.48(3)
C(67) C(72) 1.42(3)
C(68) C(69) 1.42(2)
C(69) C(70) 1.42(3)
C(69) C(73) 1.55(2)
C(70) C(71) 1.40(2)
C(71) C(72) 1.41(2)
C(73) C(74) 1.517(17)
C(73) C(75) 1.62(2)
C(73) C(76) 1.48(2)
C(77) C(78) 1.76(2)
C(78) C(79) 1.39(4)
C(79) C(80) 1.57(3)
C(80) C(81) 1.63(5)
C(81) C(82) 1.89(5)
C(82) C(83) 1.41(5)
C(83) C(84) 1.51(5)
C(85) C(86) 1.569(17)
C(86) C(87) 1.51(3)
C(87) C(88) 1.59(2)
C(88) C(89) 1.51(4)
C(89) C(90) 1.55(2)
C(90) C(91) 1.38(4)
C(91) C(92) 1.49(2)
C(93) C(94) 1.484(19)
C(94) C(95) 1.52(2)
C(95) C(96) 1.47(2)
C(96) C(97) 1.56(3)
C(97) C(98) 1.56(2)
C(98) C(99) 1.48(4)
C(99) C(100) 1.57(3)
C(101) C(102) 1.26(2)
C(102) C(103) 1.30(3)
C(103) C(104) 1.76(2)
C(104) C(105) 1.43(5)
C(105) C(106) 1.28(7)
C(106) C(107) 1.57(6)
C(107) C(108) 1.66(6)
O(13) H(1) 0.725
O(14) H(2) 0.744
O(27) H(4) 1.206
C(1) H(5) 1.000
C(2) H(6) 1.000
C(3) H(7) 1.000
C(4) H(8) 1.000
C(5) H(9) 1.000
C(6) H(10) 0.990
C(6) H(11) 0.990
C(7) H(12) 1.000
C(8) H(13) 0.980
C(8) H(14) 0.980
C(8) H(15) 0.980
C(9) H(16) 0.950
C(13) H(17) 0.950
C(14) H(18) 0.950
C(15) H(19) 0.950
C(17) H(20) 0.980
C(17) H(21) 0.980
C(17) H(22) 0.980
C(18) H(23) 0.980
C(18) H(24) 0.980
C(18) H(25) 0.980
C(19) H(26) 0.980
C(19) H(27) 0.980
C(19) H(28) 0.980
C(20) H(29) 1.000
C(21) H(30) 1.000
C(22) H(31) 1.000
C(23) H(32) 1.000
C(24) H(33) 1.000
C(25) H(34) 0.990
C(25) H(35) 0.990
C(26) H(36) 1.000
C(27) H(37) 0.980
C(27) H(38) 0.980
C(27) H(39) 0.980
C(28) H(40) 0.950
C(32) H(41) 0.950
C(33) H(42) 0.950
C(34) H(43) 0.950
C(36) H(44) 0.980
C(36) H(45) 0.980
C(36) H(46) 0.980
C(37) H(47) 0.980
C(37) H(48) 0.980
C(37) H(49) 0.980
C(38) H(50) 0.980
C(38) H(51) 0.980
C(38) H(52) 0.980
C(39) H(53) 1.000
C(40) H(54) 1.000
C(41) H(55) 1.000
C(42) H(56) 1.000
C(43) H(57) 1.000
C(44) H(58) 0.990
C(44) H(59) 0.990
C(45) H(60) 1.000
C(46) H(61) 0.980
C(46) H(62) 0.980
C(46) H(63) 0.980
C(47) H(64) 0.950
C(51) H(65) 0.950
C(52) H(66) 0.950
C(53) H(67) 0.950
C(55) H(68) 0.980
C(55) H(69) 0.980
C(55) H(70) 0.980
C(56) H(71) 0.980
C(56) H(72) 0.980
C(56) H(73) 0.980
C(57) H(74) 0.980
C(57) H(75) 0.980
C(57) H(76) 0.980
C(58) H(77) 1.000
C(59) H(78) 1.000
C(60) H(79) 1.000
C(61) H(80) 1.000
C(62) H(81) 1.000
C(63) H(82) 0.990
C(63) H(83) 0.990
C(64) H(84) 1.000
C(65) H(85) 0.980
C(65) H(86) 0.980
C(65) H(87) 0.980
C(66) H(88) 0.950
C(70) H(89) 0.950
C(71) H(90) 0.950
C(72) H(91) 0.950
C(74) H(92) 0.980
C(74) H(93) 0.980
C(74) H(94) 0.980
C(75) H(95) 0.980
C(75) H(96) 0.980
C(75) H(97) 0.980
C(76) H(98) 0.980
C(76) H(99) 0.980
C(76) H(100) 0.980
C(77) H(101) 0.990
C(77) H(102) 0.990
C(78) H(103) 0.990
C(78) H(104) 0.990
C(79) H(105) 0.990
C(79) H(106) 0.990
C(80) H(107) 0.990
C(80) H(108) 0.990
C(81) H(109) 0.990
C(81) H(110) 0.990
C(82) H(111) 0.990
C(82) H(112) 0.990
C(83) H(113) 0.990
C(83) H(114) 0.990
C(84) H(115) 0.980
C(84) H(116) 0.980
C(84) H(117) 0.980
C(85) H(118) 0.990
C(85) H(119) 0.990
C(86) H(120) 0.990
C(86) H(121) 0.990
C(87) H(122) 0.990
C(87) H(123) 0.990
C(88) H(124) 0.990
C(88) H(125) 0.990
C(89) H(126) 0.990
C(89) H(127) 0.990
C(90) H(128) 0.990
C(90) H(129) 0.990
C(91) H(130) 0.990
C(91) H(131) 0.990
C(92) H(132) 0.980
C(92) H(133) 0.980
C(92) H(134) 0.980
C(93) H(135) 0.990
C(93) H(136) 0.990
C(94) H(137) 0.990
C(94) H(138) 0.990
C(95) H(139) 0.990
C(95) H(140) 0.990
C(96) H(141) 0.990
C(96) H(142) 0.990
C(97) H(143) 0.990
C(97) H(144) 0.990
C(98) H(145) 0.990
C(98) H(146) 0.990
C(99) H(147) 0.990
C(99) H(148) 0.990
C(100) H(149) 0.980
C(100) H(150) 0.980
C(100) H(151) 0.980
C(101) H(152) 0.990
C(101) H(153) 0.990
C(102) H(154) 0.990
C(102) H(155) 0.990
C(103) H(156) 0.990
C(103) H(157) 0.990
C(104) H(158) 0.990
C(104) H(159) 0.990
C(105) H(160) 0.990
C(105) H(161) 0.990
C(106) H(162) 0.990
C(106) H(163) 0.990
C(107) H(164) 0.990
C(107) H(165) 0.990
C(108) H(166) 0.980
C(108) H(167) 0.980
C(108) H(168) 0.980
