#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:31:46 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179849 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/45/7014509.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_7014509
loop_
_publ_author_name
'Yan, Shao-Hua'
'Zheng, Xiang-Jun'
'Li, Li-Cun'
'Yuan, Da-Qiang'
'Jin, Lin-Pei'
_publ_section_title
;
 Self-assembly and characterization of copper 3,4-pyridinedicarboxylate
 complexes based on a variety of polynuclear hydroxo clusters.
;
_journal_issue                   8
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1758
_journal_page_last               1767
_journal_paper_doi               10.1039/c0dt00917b
_journal_volume                  40
_journal_year                    2011
_chemical_formula_sum            'C124 H130 Cu8 N20 O47'
_chemical_formula_weight         3160.80
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                86.2810(10)
_cell_angle_beta                 78.8570(10)
_cell_angle_gamma                89.8520(10)
_cell_formula_units_Z            2
_cell_length_a                   13.62410(10)
_cell_length_b                   15.2232(2)
_cell_length_c                   32.1128(3)
_cell_measurement_reflns_used    9756
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.5945
_cell_measurement_theta_min      2.278
_cell_volume                     6520.61(12)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0283
_diffrn_reflns_av_sigmaI/netI    0.0549
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            50796
_diffrn_reflns_theta_full        26.90
_diffrn_reflns_theta_max         26.90
_diffrn_reflns_theta_min         1.80
_exptl_absorpt_coefficient_mu    1.376
_exptl_absorpt_correction_T_max  0.9098
_exptl_absorpt_correction_T_min  0.7517
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            blue-green
_exptl_crystal_density_diffrn    1.610
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       hexahedron
_exptl_crystal_F_000             3244
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.628
_refine_diff_density_min         -0.440
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1837
_refine_ls_number_reflns         28002
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.0856
_refine_ls_R_factor_gt           0.0478
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0630P)²+1.8211P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1166
_refine_ls_wR_factor_ref         0.1337
_reflns_number_gt                18345
_reflns_number_total             28002
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0DT00917B.TXT
_cod_data_source_block           Compound1a
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Multi-scan' changed
to 'multi-scan' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_cell_volume        6520.62(12)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7014509
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.5240(3) 0.5605(2) 0.91797(11) 0.0392(8) Uani 1 1 d . . .
H1 H 0.5225 0.5421 0.8910 0.047 Uiso 1 1 calc R . .
C2 C 0.4342(3) 0.5816(3) 0.94404(12) 0.0451(9) Uani 1 1 d . . .
H2 H 0.3744 0.5784 0.9344 0.054 Uiso 1 1 calc R . .
C3 C 0.4349(3) 0.6074(3) 0.98416(12) 0.0458(10) Uani 1 1 d . . .
H3 H 0.3754 0.6208 1.0021 0.055 Uiso 1 1 calc R . .
C4 C 0.5256(3) 0.6130(2) 0.99765(11) 0.0396(9) Uani 1 1 d . . .
C5 C 0.5355(3) 0.6377(3) 1.03906(11) 0.0474(10) Uani 1 1 d . . .
H5 H 0.4783 0.6506 1.0586 0.057 Uiso 1 1 calc R . .
C6 C 0.6251(3) 0.6427(3) 1.05030(12) 0.0491(10) Uani 1 1 d . . .
H6 H 0.6285 0.6596 1.0773 0.059 Uiso 1 1 calc R . .
C7 C 0.7160(3) 0.6227(2) 1.02176(10) 0.0366(8) Uani 1 1 d . . .
C8 C 0.8113(3) 0.6275(2) 1.03106(11) 0.0438(9) Uani 1 1 d . . .
H8 H 0.8201 0.6447 1.0574 0.053 Uiso 1 1 calc R . .
C9 C 0.8918(3) 0.6067(2) 1.00098(11) 0.0400(9) Uani 1 1 d . . .
H9 H 0.9559 0.6093 1.0069 0.048 Uiso 1 1 calc R . .
C10 C 0.8782(2) 0.5815(2) 0.96147(11) 0.0348(8) Uani 1 1 d . . .
H10 H 0.9342 0.5684 0.9413 0.042 Uiso 1 1 calc R . .
C11 C 0.6127(2) 0.5914(2) 0.96958(10) 0.0326(8) Uani 1 1 d . . .
C12 C 0.7079(2) 0.5963(2) 0.98157(10) 0.0311(7) Uani 1 1 d . . .
C13 C 0.7056(3) 0.4256(3) 0.75675(12) 0.0543(11) Uani 1 1 d . . .
H13 H 0.6523 0.4545 0.7726 0.065 Uiso 1 1 calc R . .
C14 C 0.6884(4) 0.3743(3) 0.72400(14) 0.0687(14) Uani 1 1 d . . .
H14 H 0.6242 0.3694 0.7184 0.082 Uiso 1 1 calc R . .
C15 C 0.7659(4) 0.3319(3) 0.70039(14) 0.0697(14) Uani 1 1 d . . .
H15 H 0.7544 0.2970 0.6790 0.084 Uiso 1 1 calc R . .
C16 C 0.8619(4) 0.3407(3) 0.70827(12) 0.0554(12) Uani 1 1 d . . .
C17 C 0.9497(5) 0.2993(3) 0.68521(13) 0.0689(15) Uani 1 1 d . . .
H17 H 0.9433 0.2648 0.6630 0.083 Uiso 1 1 calc R . .
C18 C 1.0390(5) 0.3093(3) 0.69493(14) 0.0700(16) Uani 1 1 d . . .
H18 H 1.0940 0.2819 0.6793 0.084 Uiso 1 1 calc R . .
C19 C 1.0525(4) 0.3610(3) 0.72878(12) 0.0548(12) Uani 1 1 d . . .
C20 C 1.1455(4) 0.3749(3) 0.74134(15) 0.0660(15) Uani 1 1 d . . .
H20 H 1.2035 0.3502 0.7267 0.079 Uiso 1 1 calc R . .
C21 C 1.1493(3) 0.4240(3) 0.77444(14) 0.0641(13) Uani 1 1 d . . .
H21 H 1.2098 0.4322 0.7831 0.077 Uiso 1 1 calc R . .
C22 C 1.0628(3) 0.4625(3) 0.79575(13) 0.0513(10) Uani 1 1 d . . .
H22 H 1.0672 0.4969 0.8182 0.062 Uiso 1 1 calc R . .
C23 C 0.8726(3) 0.3920(2) 0.74175(10) 0.0419(9) Uani 1 1 d . . .
C24 C 0.9687(3) 0.4019(2) 0.75226(11) 0.0405(9) Uani 1 1 d . . .
C25 C 0.6403(3) 0.7192(2) 0.84042(11) 0.0384(8) Uani 1 1 d . . .
H25 H 0.6425 0.6915 0.8153 0.046 Uiso 1 1 calc R . .
C26 C 0.5479(3) 0.7487(3) 0.86228(13) 0.0474(10) Uani 1 1 d . . .
H26 H 0.4902 0.7416 0.8513 0.057 Uiso 1 1 calc R . .
C27 C 0.5431(3) 0.7876(3) 0.89963(13) 0.0485(10) Uani 1 1 d . . .
H27 H 0.4822 0.8076 0.9141 0.058 Uiso 1 1 calc R . .
C28 C 0.6291(3) 0.7977(2) 0.91625(11) 0.0395(9) Uani 1 1 d . . .
C29 C 0.6325(3) 0.8341(3) 0.95577(12) 0.0517(11) Uani 1 1 d . . .
H29 H 0.5736 0.8530 0.9723 0.062 Uiso 1 1 calc R . .
C30 C 0.7187(3) 0.8416(3) 0.96965(12) 0.0511(11) Uani 1 1 d . . .
H30 H 0.7180 0.8648 0.9958 0.061 Uiso 1 1 calc R . .
C31 C 0.8117(3) 0.8148(2) 0.94506(11) 0.0387(8) Uani 1 1 d . . .
C32 C 0.9054(3) 0.8222(2) 0.95706(12) 0.0445(9) Uani 1 1 d . . .
H32 H 0.9100 0.8456 0.9827 0.053 Uiso 1 1 calc R . .
C33 C 0.9892(3) 0.7949(2) 0.93086(12) 0.0427(9) Uani 1 1 d . . .
H33 H 1.0512 0.7994 0.9386 0.051 Uiso 1 1 calc R . .
C34 C 0.9822(3) 0.7603(2) 0.89265(11) 0.0340(8) Uani 1 1 d . . .
H34 H 1.0404 0.7423 0.8752 0.041 Uiso 1 1 calc R . .
C35 C 0.7189(2) 0.7683(2) 0.89175(10) 0.0309(7) Uani 1 1 d . . .
C36 C 0.8107(2) 0.7788(2) 0.90596(10) 0.0313(7) Uani 1 1 d . . .
C37 C 0.8582(3) 0.5887(2) 0.67957(11) 0.0415(9) Uani 1 1 d . . .
H37 H 0.8021 0.6158 0.6944 0.050 Uiso 1 1 calc R . .
C38 C 0.8482(3) 0.5402(3) 0.64532(12) 0.0527(11) Uani 1 1 d . . .
H38 H 0.7861 0.5349 0.6377 0.063 Uiso 1 1 calc R . .
C39 C 0.9294(3) 0.5008(3) 0.62304(12) 0.0539(11) Uani 1 1 d . . .
H39 H 0.9232 0.4686 0.6000 0.065 Uiso 1 1 calc R . .
C40 C 1.0227(3) 0.5086(2) 0.63488(11) 0.0437(9) Uani 1 1 d . . .
C41 C 1.1128(3) 0.4687(3) 0.61413(13) 0.0549(11) Uani 1 1 d . . .
H41 H 1.1108 0.4339 0.5916 0.066 Uiso 1 1 calc R . .
C42 C 1.2002(3) 0.4808(3) 0.62675(13) 0.0545(11) Uani 1 1 d . . .
H42 H 1.2577 0.4545 0.6126 0.065 Uiso 1 1 calc R . .
C43 C 1.2064(3) 0.5330(2) 0.66135(12) 0.0431(9) Uani 1 1 d . . .
C44 C 1.2949(3) 0.5479(3) 0.67619(13) 0.0524(11) Uani 1 1 d . . .
H44 H 1.3545 0.5227 0.6634 0.063 Uiso 1 1 calc R . .
C45 C 1.2929(3) 0.5998(3) 0.70961(13) 0.0512(10) Uani 1 1 d . . .
H45 H 1.3514 0.6109 0.7194 0.061 Uiso 1 1 calc R . .
C46 C 1.2028(3) 0.6359(3) 0.72888(12) 0.0446(9) Uani 1 1 d . . .
H46 H 1.2026 0.6710 0.7515 0.053 Uiso 1 1 calc R . .
C47 C 1.0270(3) 0.5590(2) 0.66941(10) 0.0343(8) Uani 1 1 d . . .
C48 C 1.1198(3) 0.5716(2) 0.68274(10) 0.0344(8) Uani 1 1 d . . .
C49 C 0.7880(3) 0.8778(2) 0.76420(11) 0.0405(9) Uani 1 1 d . . .
H49 H 0.7921 0.8478 0.7396 0.049 Uiso 1 1 calc R . .
C50 C 0.6942(3) 0.9072(3) 0.78431(13) 0.0487(10) Uani 1 1 d . . .
H50 H 0.6378 0.8976 0.7728 0.058 Uiso 1 1 calc R . .
C51 C 0.6865(3) 0.9499(3) 0.82082(12) 0.0471(10) Uani 1 1 d . . .
H51 H 0.6245 0.9691 0.8346 0.057 Uiso 1 1 calc R . .
C52 C 0.7722(3) 0.9647(2) 0.83742(12) 0.0412(9) Uani 1 1 d . . .
C53 C 0.7727(3) 1.0080(3) 0.87565(12) 0.0520(11) Uani 1 1 d . . .
H53 H 0.7127 1.0281 0.8909 0.062 Uiso 1 1 calc R . .
C54 C 0.8577(3) 1.0206(3) 0.89020(13) 0.0539(11) Uani 1 1 d . . .
H54 H 0.8552 1.0491 0.9151 0.065 Uiso 1 1 calc R . .
C55 C 0.9516(3) 0.9907(2) 0.86785(11) 0.0413(9) Uani 1 1 d . . .
C56 C 1.0433(3) 1.0003(3) 0.88088(13) 0.0516(10) Uani 1 1 d . . .
H56 H 1.0461 1.0277 0.9057 0.062 Uiso 1 1 calc R . .
C57 C 1.1285(3) 0.9692(3) 0.85685(12) 0.0509(10) Uani 1 1 d . . .
H57 H 1.1896 0.9759 0.8652 0.061 Uiso 1 1 calc R . .
C58 C 1.1240(3) 0.9279(2) 0.82012(11) 0.0400(8) Uani 1 1 d . . .
H58 H 1.1828 0.9068 0.8043 0.048 Uiso 1 1 calc R . .
C59 C 0.8630(2) 0.9341(2) 0.81507(10) 0.0317(7) Uani 1 1 d . . .
C60 C 0.9532(3) 0.9477(2) 0.83035(10) 0.0328(8) Uani 1 1 d . . .
C61 C 1.0262(3) 0.7468(2) 0.60525(11) 0.0376(8) Uani 1 1 d . . .
H61 H 0.9673 0.7701 0.6199 0.045 Uiso 1 1 calc R . .
C62 C 1.0236(3) 0.7011(3) 0.56914(12) 0.0487(10) Uani 1 1 d . . .
H62 H 0.9634 0.6945 0.5600 0.058 Uiso 1 1 calc R . .
C63 C 1.1087(3) 0.6661(3) 0.54716(12) 0.0488(10) Uani 1 1 d . . .
H63 H 1.1066 0.6357 0.5231 0.059 Uiso 1 1 calc R . .
C64 C 1.1988(3) 0.6761(2) 0.56080(11) 0.0423(9) Uani 1 1 d . . .
C65 C 1.2918(3) 0.6422(3) 0.54028(13) 0.0592(12) Uani 1 1 d . . .
H65 H 1.2942 0.6105 0.5163 0.071 Uiso 1 1 calc R . .
C66 C 1.3764(3) 0.6554(3) 0.55495(13) 0.0562(11) Uani 1 1 d . . .
H66 H 1.4362 0.6324 0.5410 0.067 Uiso 1 1 calc R . .
C67 C 1.3763(3) 0.7043(2) 0.59169(12) 0.0424(9) Uani 1 1 d . . .
C68 C 1.4614(3) 0.7220(3) 0.60851(14) 0.0551(11) Uani 1 1 d . . .
H68 H 1.5234 0.7007 0.5960 0.066 Uiso 1 1 calc R . .
C69 C 1.4530(3) 0.7704(3) 0.64310(14) 0.0560(11) Uani 1 1 d . . .
H69 H 1.5090 0.7822 0.6544 0.067 Uiso 1 1 calc R . .
C70 C 1.3596(3) 0.8024(3) 0.66147(13) 0.0465(10) Uani 1 1 d . . .
H70 H 1.3549 0.8357 0.6851 0.056 Uiso 1 1 calc R . .
C71 C 1.1956(2) 0.7235(2) 0.59687(10) 0.0316(7) Uani 1 1 d . . .
C72 C 1.2856(3) 0.7382(2) 0.61247(11) 0.0344(8) Uani 1 1 d . . .
C73 C 0.9178(3) 1.0410(3) 0.69190(12) 0.0436(9) Uani 1 1 d . . .
H73 H 0.9262 1.0086 0.6679 0.052 Uiso 1 1 calc R . .
C74 C 0.8213(3) 1.0685(3) 0.70920(13) 0.0522(10) Uani 1 1 d . . .
H74 H 0.7670 1.0550 0.6970 0.063 Uiso 1 1 calc R . .
C75 C 0.8092(3) 1.1158(3) 0.74464(13) 0.0511(11) Uani 1 1 d . . .
H75 H 0.7458 1.1347 0.7568 0.061 Uiso 1 1 calc R . .
C76 C 0.8911(3) 1.1361(2) 0.76264(12) 0.0453(10) Uani 1 1 d . . .
C77 C 0.8869(4) 1.1865(3) 0.79881(13) 0.0557(12) Uani 1 1 d . . .
H77 H 0.8256 1.2083 0.8119 0.067 Uiso 1 1 calc R . .
C78 C 0.9685(4) 1.2034(3) 0.81462(13) 0.0608(13) Uani 1 1 d . . .
H78 H 0.9626 1.2366 0.8383 0.073 Uiso 1 1 calc R . .
C79 C 1.0651(3) 1.1711(2) 0.79574(11) 0.0457(10) Uani 1 1 d . . .
C80 C 1.1537(4) 1.1847(3) 0.81013(13) 0.0636(13) Uani 1 1 d . . .
H80 H 1.1531 1.2162 0.8341 0.076 Uiso 1 1 calc R . .
C81 C 1.2409(4) 1.1519(3) 0.78910(13) 0.0613(12) Uani 1 1 d . . .
H81 H 1.3002 1.1610 0.7986 0.074 Uiso 1 1 calc R . .
C82 C 1.2414(3) 1.1043(3) 0.75311(12) 0.0493(10) Uani 1 1 d . . .
H82 H 1.3016 1.0820 0.7392 0.059 Uiso 1 1 calc R . .
C83 C 0.9846(3) 1.1049(2) 0.74282(10) 0.0350(8) Uani 1 1 d . . .
C84 C 1.0719(3) 1.1225(2) 0.75938(10) 0.0369(8) Uani 1 1 d . . .
C85 C 1.1734(3) 0.9154(2) 0.53652(11) 0.0406(9) Uani 1 1 d . . .
H85 H 1.1107 0.9327 0.5505 0.049 Uiso 1 1 calc R . .
C86 C 1.1808(3) 0.8755(3) 0.49867(12) 0.0558(11) Uani 1 1 d . . .
H86 H 1.1237 0.8660 0.4877 0.067 Uiso 1 1 calc R . .
C87 C 1.2722(3) 0.8498(3) 0.47730(13) 0.0572(11) Uani 1 1 d . . .
H87 H 1.2774 0.8228 0.4518 0.069 Uiso 1 1 calc R . .
C88 C 1.3577(3) 0.8644(3) 0.49414(11) 0.0448(9) Uani 1 1 d . . .
C89 C 1.4584(4) 0.8434(3) 0.47391(13) 0.0604(13) Uani 1 1 d . . .
H89 H 1.4684 0.8157 0.4485 0.072 Uiso 1 1 calc R . .
C90 C 1.5377(3) 0.8626(3) 0.49082(13) 0.0575(12) Uani 1 1 d . . .
H90 H 1.6015 0.8488 0.4767 0.069 Uiso 1 1 calc R . .
C91 C 1.5261(3) 0.9040(2) 0.53012(12) 0.0450(10) Uani 1 1 d . . .
C92 C 1.6045(3) 0.9281(3) 0.54962(14) 0.0535(11) Uani 1 1 d . . .
H92 H 1.6703 0.9172 0.5369 0.064 Uiso 1 1 calc R . .
C93 C 1.5851(3) 0.9674(3) 0.58700(14) 0.0536(11) Uani 1 1 d . . .
H93 H 1.6370 0.9824 0.6003 0.064 Uiso 1 1 calc R . .
C94 C 1.4863(3) 0.9850(3) 0.60524(13) 0.0501(10) Uani 1 1 d . . .
H94 H 1.4736 1.0122 0.6308 0.060 Uiso 1 1 calc R . .
C95 C 1.3440(3) 0.9056(2) 0.53230(10) 0.0358(8) Uani 1 1 d . . .
C96 C 1.4292(3) 0.9249(2) 0.55090(11) 0.0367(8) Uani 1 1 d . . .
C97 C 0.7438(3) 0.3392(2) 0.88949(11) 0.0361(8) Uani 1 1 d . . .
C98 C 0.6739(3) 0.2612(2) 0.90167(10) 0.0344(8) Uani 1 1 d . . .
C99 C 0.5976(3) 0.2437(2) 0.88040(11) 0.0396(9) Uani 1 1 d . . .
C100 C 0.5698(3) 0.3050(3) 0.84603(13) 0.0568(11) Uani 1 1 d . . .
C101 C 0.5355(3) 0.1702(3) 0.89504(13) 0.0514(10) Uani 1 1 d . . .
H101 H 0.4845 0.1561 0.8810 0.062 Uiso 1 1 calc R . .
C102 C 0.5503(3) 0.1196(3) 0.92984(14) 0.0538(11) Uani 1 1 d . . .
H102 H 0.5072 0.0722 0.9396 0.065 Uiso 1 1 calc R . .
C103 C 0.6841(3) 0.2049(2) 0.93578(12) 0.0444(9) Uani 1 1 d . . .
H103 H 0.7363 0.2159 0.9497 0.053 Uiso 1 1 calc R . .
C104 C 1.2493(3) 1.1795(3) 0.60986(12) 0.0441(9) Uani 1 1 d . . .
C105 C 1.3185(3) 1.2578(2) 0.59903(12) 0.0432(9) Uani 1 1 d . . .
C106 C 1.3808(3) 1.2842(3) 0.62492(13) 0.0508(10) Uani 1 1 d . . .
C107 C 1.3876(4) 1.2372(4) 0.66663(16) 0.0645(13) Uani 1 1 d . . .
C108 C 1.4457(3) 1.3557(3) 0.60980(17) 0.0676(13) Uani 1 1 d . . .
H108 H 1.4894 1.3736 0.6266 0.081 Uiso 1 1 calc R . .
C109 C 1.4470(4) 1.3988(3) 0.57239(18) 0.0683(14) Uani 1 1 d . . .
H109 H 1.4911 1.4458 0.5636 0.082 Uiso 1 1 calc R . .
C110 C 1.3221(3) 1.3050(3) 0.56070(14) 0.0549(11) Uani 1 1 d . . .
H110 H 1.2794 1.2883 0.5432 0.066 Uiso 1 1 calc R . .
C111 C 0.7667(3) 0.8258(3) 0.64672(12) 0.0482(10) Uani 1 1 d . . .
C112 C 0.7907(3) 0.8267(3) 0.59878(11) 0.0392(8) Uani 1 1 d . . .
C113 C 0.8499(2) 0.8920(2) 0.57363(11) 0.0379(8) Uani 1 1 d . . .
C114 C 0.8798(3) 0.9752(3) 0.59178(12) 0.0430(9) Uani 1 1 d . . .
C115 C 0.8751(3) 0.8829(3) 0.53007(11) 0.0435(9) Uani 1 1 d . . .
H115 H 0.9152 0.9249 0.5124 0.052 Uiso 1 1 calc R . .
C116 C 0.8399(3) 0.8109(3) 0.51337(13) 0.0518(10) Uani 1 1 d . . .
H116 H 0.8576 0.8057 0.4842 0.062 Uiso 1 1 calc R . .
C117 C 0.7594(3) 0.7579(3) 0.57832(14) 0.0515(10) Uani 1 1 d . . .
H117 H 0.7192 0.7146 0.5950 0.062 Uiso 1 1 calc R . .
C118 C 0.2490(3) 0.7110(3) 0.83810(13) 0.0485(10) Uani 1 1 d . . .
C119 C 0.2351(2) 0.6954(2) 0.88561(11) 0.0369(8) Uani 1 1 d . . .
C120 C 0.1855(2) 0.6222(2) 0.90807(11) 0.0368(8) Uani 1 1 d . . .
C121 C 0.1563(3) 0.5436(3) 0.88640(12) 0.0423(9) Uani 1 1 d . . .
C122 C 0.1689(3) 0.6195(3) 0.95196(11) 0.0421(9) Uani 1 1 d . . .
H122 H 0.1364 0.5710 0.9678 0.051 Uiso 1 1 calc R . .
C123 C 0.1999(3) 0.6879(3) 0.97234(12) 0.0485(10) Uani 1 1 d . . .
H123 H 0.1867 0.6848 1.0019 0.058 Uiso 1 1 calc R . .
C124 C 0.2645(3) 0.7609(3) 0.90881(13) 0.0477(10) Uani 1 1 d . . .
H124 H 0.2977 0.8099 0.8938 0.057 Uiso 1 1 calc R . .
Cu1 Cu 0.74869(3) 0.53774(3) 0.897487(12) 0.02887(10) Uani 1 1 d . . .
Cu2 Cu 0.83713(3) 0.49019(3) 0.814146(12) 0.03378(11) Uani 1 1 d . . .
Cu3 Cu 0.86786(3) 0.69946(3) 0.827245(11) 0.02770(10) Uani 1 1 d . . .
Cu4 Cu 0.97608(3) 0.66040(3) 0.740827(12) 0.03004(10) Uani 1 1 d . . .
Cu5 Cu 1.01466(3) 0.85812(3) 0.755445(12) 0.02934(10) Uani 1 1 d . . .
Cu6 Cu 1.13140(3) 0.81867(3) 0.670470(12) 0.02958(10) Uani 1 1 d . . .
Cu7 Cu 1.14199(3) 1.03182(3) 0.685867(13) 0.03432(11) Uani 1 1 d . . .
Cu8 Cu 1.26328(3) 0.98281(3) 0.608759(12) 0.03215(11) Uani 1 1 d . . .
N1 N 0.6115(2) 0.56527(18) 0.92994(8) 0.0329(6) Uani 1 1 d . . .
N2 N 0.78874(19) 0.57552(17) 0.95157(8) 0.0302(6) Uani 1 1 d . . .
N3 N 0.7956(2) 0.43367(19) 0.76550(9) 0.0386(7) Uani 1 1 d . . .
N4 N 0.9739(2) 0.45173(19) 0.78516(9) 0.0398(7) Uani 1 1 d . . .
N5 N 0.72456(19) 0.72969(18) 0.85457(8) 0.0308(6) Uani 1 1 d . . .
N6 N 0.89517(19) 0.75197(17) 0.87989(8) 0.0284(6) Uani 1 1 d . . .
N7 N 0.9448(2) 0.59768(18) 0.69175(8) 0.0331(6) Uani 1 1 d . . .
N8 N 1.1169(2) 0.62223(19) 0.71617(8) 0.0345(7) Uani 1 1 d . . .
N9 N 0.8714(2) 0.89102(18) 0.77885(8) 0.0325(6) Uani 1 1 d . . .
N10 N 1.0385(2) 0.91722(17) 0.80660(8) 0.0308(6) Uani 1 1 d . . .
N11 N 1.1104(2) 0.75789(17) 0.61915(8) 0.0294(6) Uani 1 1 d . . .
N12 N 1.2769(2) 0.78738(19) 0.64667(9) 0.0343(7) Uani 1 1 d . . .
N13 N 0.9975(2) 1.05826(19) 0.70771(8) 0.0351(7) Uani 1 1 d . . .
N14 N 1.1597(2) 1.09037(19) 0.73846(9) 0.0361(7) Uani 1 1 d . . .
N15 N 1.2528(2) 0.93017(18) 0.55376(8) 0.0337(7) Uani 1 1 d . . .
N16 N 1.4100(2) 0.9647(2) 0.58776(9) 0.0371(7) Uani 1 1 d . . .
N17 N 0.6240(3) 0.1350(2) 0.95052(11) 0.0579(9) Uani 1 1 d . . .
N18 N 1.3849(4) 1.3749(3) 0.54702(14) 0.0805(13) Uani 1 1 d . . .
N19 N 0.7821(3) 0.7486(2) 0.53652(11) 0.0566(9) Uani 1 1 d . . .
N20 N 0.2483(3) 0.7588(2) 0.95124(11) 0.0538(9) Uani 1 1 d . . .
O1 O 0.70719(16) 0.52211(15) 0.84443(7) 0.0327(5) Uani 1 1 d . . .
H1C H 0.6685 0.4776 0.8467 0.039 Uiso 1 1 d R . .
O2 O 0.87746(15) 0.55898(14) 0.85810(6) 0.0283(5) Uani 1 1 d . . .
H2C H 0.9280 0.5476 0.8693 0.034 Uiso 1 1 d R . .
O3 O 0.84339(16) 0.65281(16) 0.77579(7) 0.0349(5) Uani 1 1 d . . .
H3C H 0.7930 0.6675 0.7650 0.042 Uiso 1 1 d R . .
O4 O 1.00093(15) 0.71779(14) 0.79046(6) 0.0295(5) Uani 1 1 d . . .
H4C H 1.0519 0.7072 0.8015 0.035 Uiso 1 1 d R . .
O5 O 0.99517(15) 0.80017(14) 0.70516(6) 0.0292(5) Uani 1 1 d . . .
H5C H 0.9480 0.8095 0.6916 0.035 Uiso 1 1 d R . .
O6 O 1.14867(17) 0.86488(17) 0.72279(7) 0.0425(6) Uani 1 1 d . . .
H6C H 1.2000 0.8843 0.7307 0.051 Uiso 1 1 d R . .
O7 O 1.12533(15) 0.95782(14) 0.63971(6) 0.0294(5) Uani 1 1 d . . .
H7C H 1.0812 0.9677 0.6246 0.035 Uiso 1 1 d R . .
O8 O 1.27958(16) 1.00790(16) 0.66523(7) 0.0373(6) Uani 1 1 d . . .
H8C H 1.3164 1.0528 0.6654 0.045 Uiso 1 1 d R . .
O9 O 0.79622(19) 0.34553(16) 0.85351(8) 0.0492(7) Uani 1 1 d . . .
O10 O 0.7461(2) 0.39139(16) 0.91875(7) 0.0465(7) Uani 1 1 d . . .
O11 O 0.56475(19) 0.38483(19) 0.85255(8) 0.0506(7) Uani 1 1 d . . .
O12 O 0.5501(4) 0.2721(3) 0.81412(12) 0.1323(19) Uani 1 1 d . . .
O13 O 1.2576(2) 1.12238(17) 0.58326(8) 0.0496(7) Uani 1 1 d . . .
O14 O 1.1848(2) 1.17776(19) 0.64351(9) 0.0614(8) Uani 1 1 d . . .
O15 O 1.4006(2) 1.1561(2) 0.66656(10) 0.0676(8) Uani 1 1 d . . .
O16 O 1.3842(4) 1.2825(3) 0.69793(11) 0.1095(14) Uani 1 1 d . . .
O17 O 0.6798(2) 0.8038(3) 0.66467(9) 0.0773(10) Uani 1 1 d . . .
O18 O 0.8366(2) 0.8434(2) 0.66448(8) 0.0608(8) Uani 1 1 d . . .
O19 O 0.8108(2) 1.02166(19) 0.60842(10) 0.0628(8) Uani 1 1 d . . .
O20 O 0.9716(2) 0.9911(2) 0.58735(9) 0.0620(8) Uani 1 1 d . . .
O21 O 0.1772(2) 0.6924(2) 0.82205(8) 0.0690(9) Uani 1 1 d . . .
O22 O 0.3302(2) 0.7453(2) 0.81929(10) 0.0763(10) Uani 1 1 d . . .
O23 O 0.06486(18) 0.52528(19) 0.89239(9) 0.0532(7) Uani 1 1 d . . .
O24 O 0.2260(2) 0.5010(2) 0.86654(11) 0.0701(9) Uani 1 1 d . . .
O25 O 0.2864(4) 0.9243(2) 0.97907(13) 0.1274(18) Uani 1 1 d . . .
H25A H 0.3228 0.9279 0.9977 0.153 Uiso 1 1 d R . .
H25B H 0.2752 0.8700 0.9769 0.153 Uiso 1 1 d R . .
O26 O 0.7108(3) 0.1757(2) 0.63258(11) 0.0957(12) Uani 1 1 d . . .
H26A H 0.7526 0.1346 0.6265 0.115 Uiso 1 1 d R . .
H26B H 0.6668 0.1719 0.6173 0.115 Uiso 1 1 d R . .
O27 O 0.2768(3) 0.3228(2) 0.85798(10) 0.0796(10) Uani 1 1 d . . .
H27A H 0.2538 0.3746 0.8602 0.095 Uiso 1 1 d R . .
H27B H 0.3217 0.3233 0.8355 0.095 Uiso 1 1 d R . .
O28 O 0.4395(3) 0.9027(2) 0.30250(10) 0.0854(10) Uani 1 1 d . . .
H28A H 0.3987 0.8664 0.2959 0.102 Uiso 1 1 d R . .
H28B H 0.4907 0.8742 0.3068 0.102 Uiso 1 1 d R . .
O29 O 0.6723(2) 0.6938(2) 0.73687(9) 0.0721(9) Uani 1 1 d . . .
H29A H 0.6708 0.7290 0.7154 0.087 Uiso 1 1 d R . .
H29B H 0.6357 0.6495 0.7352 0.087 Uiso 1 1 d R . .
O30 O 0.5336(2) 0.9155(2) 0.71051(10) 0.0845(10) Uani 1 1 d . . .
H30A H 0.5740 0.9052 0.6877 0.101 Uiso 1 1 d R . .
H30B H 0.5548 0.9609 0.7202 0.101 Uiso 1 1 d R . .
O31 O 0.3448(3) 0.8845(2) 0.76136(11) 0.1025(14) Uani 1 1 d . . .
H31A H 0.3256 0.8319 0.7693 0.123 Uiso 1 1 d R . .
H31B H 0.3942 0.8823 0.7408 0.123 Uiso 1 1 d R . .
O32 O 0.0143(2) 0.1684(2) 0.59706(11) 0.0869(11) Uani 1 1 d . . .
H32A H -0.0024 0.1179 0.5908 0.104 Uiso 1 1 d R . .
H32B H 0.0623 0.1615 0.6104 0.104 Uiso 1 1 d R . .
O33 O 0.4291(4) 0.9820(4) 0.82932(16) 0.152(2) Uani 1 1 d . . .
H33A H 0.4164 0.9281 0.8269 0.183 Uiso 1 1 d R . .
H33B H 0.3924 1.0128 0.8156 0.183 Uiso 1 1 d R . .
O34 O 0.4576(4) 0.8870(3) 0.21641(13) 0.1399(18) Uani 1 1 d . . .
H34A H 0.4617 0.8371 0.2059 0.168 Uiso 1 1 d R . .
H34B H 0.4132 0.9163 0.2064 0.168 Uiso 1 1 d R . .
O35 O 0.9470(4) 0.3081(3) 0.55628(15) 0.1423(18) Uani 1 1 d . . .
H35A H 0.9955 0.3252 0.5366 0.171 Uiso 1 1 d R . .
H35B H 0.9637 0.3166 0.5799 0.171 Uiso 1 1 d R . .
O36 O 0.4311(9) 0.4927(7) 0.8195(4) 0.080(3) Uani 0.50 1 d P . .
O37 O 0.0697(3) 0.9360(3) 0.00820(13) 0.1184(15) Uani 1 1 d . . .
H37A H 0.0958 0.9695 0.0233 0.142 Uiso 1 1 d R . .
H37B H 0.0925 0.9517 -0.0177 0.142 Uiso 1 1 d R . .
O38 O 0.0177(3) 0.1976(3) 0.93827(15) 0.1226(16) Uani 1 1 d . . .
H38A H -0.0440 0.2062 0.9478 0.147 Uiso 1 1 d R . .
H38B H 0.0268 0.2021 0.9113 0.147 Uiso 1 1 d R . .
O39 O 0.9621(3) 0.3679(3) 0.92044(17) 0.142(2) Uani 1 1 d . . .
H39A H 0.8993 0.3760 0.9267 0.171 Uiso 1 1 d R . .
H39B H 0.9882 0.4132 0.9056 0.171 Uiso 1 1 d R . .
O40 O 0.3260(3) 0.0298(3) 0.90587(13) 0.1182(15) Uani 1 1 d . . .
H40A H 0.3864 0.0428 0.9063 0.142 Uiso 1 1 d R . .
H40B H 0.3211 -0.0260 0.9069 0.142 Uiso 1 1 d R . .
O41 O 0.2193(3) 0.1794(3) 0.91555(12) 0.1049(13) Uani 1 1 d . . .
H41A H 0.2193 0.1473 0.9382 0.126 Uiso 1 1 d R . .
H41B H 0.2740 0.2085 0.9098 0.126 Uiso 1 1 d R . .
O42 O 0.4564(6) 0.4512(7) 0.7211(3) 0.135(4) Uani 0.50 1 d P . .
O43 O 0.5792(6) 0.5697(5) 0.6696(3) 0.108(3) Uani 0.50 1 d P . .
O44 O 0.6407(5) 0.4914(4) 0.5951(3) 0.096(3) Uani 0.50 1 d P . .
O45 O 0.4033(4) 0.3249(5) 0.77704(18) 0.125(2) Uani 0.70 1 d P . .
O46 O 0.7492(4) 0.3322(3) 0.58426(16) 0.155(2) Uani 1 1 d . . .
H46A H 0.7282 0.3656 0.5657 0.186 Uiso 1 1 d R . .
H46B H 0.7390 0.3580 0.6074 0.186 Uiso 1 1 d R . .
O47 O 0.4783(2) 0.6458(2) 0.77048(11) 0.0922(12) Uani 1 1 d . . .
H47A H 0.4380 0.6837 0.7822 0.111 Uiso 1 1 d R . .
H47B H 0.4546 0.5951 0.7797 0.111 Uiso 1 1 d R . .
O48 O 0.953(3) 0.554(2) 0.4852(7) 0.161(11) Uani 0.50 1 d P . .
O49 O 0.4291(9) 0.5194(7) 0.8371(3) 0.063(3) Uani 0.50 1 d P . .
O50 O 0.7031(16) 0.5834(11) 0.5256(5) 0.165(9) Uani 0.50 1 d P . .
O51 O 0.773(2) 0.568(2) 0.5179(10) 0.169(16) Uani 0.30 1 d P . .
O52 O 0.920(3) 0.569(2) 0.5002(7) 0.166(9) Uani 0.50 1 d 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'
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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 C2 122.8(3) . . ?
N1 C1 H1 118.6 . . ?
C2 C1 H1 118.6 . . ?
C3 C2 C1 119.4(4) . . ?
C3 C2 H2 120.3 . . ?
C1 C2 H2 120.3 . . ?
C2 C3 C4 119.2(3) . . ?
C2 C3 H3 120.4 . . ?
C4 C3 H3 120.4 . . ?
C3 C4 C11 118.2(3) . . ?
C3 C4 C5 124.2(3) . . ?
C11 C4 C5 117.6(3) . . ?
C6 C5 C4 121.7(3) . . ?
C6 C5 H5 119.2 . . ?
C4 C5 H5 119.2 . . ?
C5 C6 C7 121.8(3) . . ?
C5 C6 H6 119.1 . . ?
C7 C6 H6 119.1 . . ?
C8 C7 C12 117.6(3) . . ?
C8 C7 C6 124.9(3) . . ?
C12 C7 C6 117.5(3) . . ?
C9 C8 C7 119.0(3) . . ?
C9 C8 H8 120.5 . . ?
C7 C8 H8 120.5 . . ?
C8 C9 C10 120.2(3) . . ?
C8 C9 H9 119.9 . . ?
C10 C9 H9 119.9 . . ?
N2 C10 C9 122.5(3) . . ?
N2 C10 H10 118.8 . . ?
C9 C10 H10 118.8 . . ?
N1 C11 C4 122.4(3) . . ?
N1 C11 C12 117.0(3) . . ?
C4 C11 C12 120.7(3) . . ?
N2 C12 C7 123.1(3) . . ?
N2 C12 C11 116.2(3) . . ?
C7 C12 C11 120.7(3) . . ?
N3 C13 C14 121.4(4) . . ?
N3 C13 H13 119.3 . . ?
C14 C13 H13 119.3 . . ?
C15 C14 C13 119.9(5) . . ?
C15 C14 H14 120.0 . . ?
C13 C14 H14 120.0 . . ?
C14 C15 C16 119.9(4) . . ?
C14 C15 H15 120.1 . . ?
C16 C15 H15 120.1 . . ?
C15 C16 C23 116.7(4) . . ?
C15 C16 C17 124.8(4) . . ?
C23 C16 C17 118.5(5) . . ?
C18 C17 C16 121.7(4) . . ?
C18 C17 H17 119.2 . . ?
C16 C17 H17 119.2 . . ?
C17 C18 C19 121.2(4) . . ?
C17 C18 H18 119.4 . . ?
C19 C18 H18 119.4 . . ?
C24 C19 C20 116.3(4) . . ?
C24 C19 C18 118.9(5) . . ?
C20 C19 C18 124.8(4) . . ?
C21 C20 C19 119.8(4) . . ?
C21 C20 H20 120.1 . . ?
C19 C20 H20 120.1 . . ?
C20 C21 C22 120.1(5) . . ?
C20 C21 H21 120.0 . . ?
C22 C21 H21 120.0 . . ?
N4 C22 C21 122.4(4) . . ?
N4 C22 H22 118.8 . . ?
C21 C22 H22 118.8 . . ?
N3 C23 C16 123.5(4) . . ?
N3 C23 C24 116.9(3) . . ?
C16 C23 C24 119.6(4) . . ?
N4 C24 C19 123.2(4) . . ?
N4 C24 C23 116.7(3) . . ?
C19 C24 C23 120.1(4) . . ?
N5 C25 C26 122.0(3) . . ?
N5 C25 H25 119.0 . . ?
C26 C25 H25 119.0 . . ?
C27 C26 C25 119.7(4) . . ?
C27 C26 H26 120.1 . . ?
C25 C26 H26 120.1 . . ?
C26 C27 C28 120.2(3) . . ?
C26 C27 H27 119.9 . . ?
C28 C27 H27 119.9 . . ?
C27 C28 C35 116.3(3) . . ?
C27 C28 C29 125.2(3) . . ?
C35 C28 C29 118.5(3) . . ?
C30 C29 C28 121.6(3) . . ?
C30 C29 H29 119.2 . . ?
C28 C29 H29 119.2 . . ?
C29 C30 C31 121.4(3) . . ?
C29 C30 H30 119.3 . . ?
C31 C30 H30 119.3 . . ?
C36 C31 C32 117.0(3) . . ?
C36 C31 C30 118.3(3) . . ?
C32 C31 C30 124.7(3) . . ?
C33 C32 C31 119.5(3) . . ?
C33 C32 H32 120.3 . . ?
C31 C32 H32 120.3 . . ?
C32 C33 C34 120.2(3) . . ?
C32 C33 H33 119.9 . . ?
C34 C33 H33 119.9 . . ?
N6 C34 C33 122.6(3) . . ?
N6 C34 H34 118.7 . . ?
C33 C34 H34 118.7 . . ?
N5 C35 C28 123.9(3) . . ?
N5 C35 C36 116.4(3) . . ?
C28 C35 C36 119.7(3) . . ?
N6 C36 C31 123.0(3) . . ?
N6 C36 C35 116.6(3) . . ?
C31 C36 C35 120.4(3) . . ?
N7 C37 C38 122.3(4) . . ?
N7 C37 H37 118.9 . . ?
C38 C37 H37 118.9 . . ?
C39 C38 C37 119.8(4) . . ?
C39 C38 H38 120.1 . . ?
C37 C38 H38 120.1 . . ?
C38 C39 C40 119.8(4) . . ?
C38 C39 H39 120.1 . . ?
C40 C39 H39 120.1 . . ?
C47 C40 C39 117.1(3) . . ?
C47 C40 C41 118.4(4) . . ?
C39 C40 C41 124.5(4) . . ?
C42 C41 C40 121.1(4) . . ?
C42 C41 H41 119.4 . . ?
C40 C41 H41 119.4 . . ?
C41 C42 C43 121.3(4) . . ?
C41 C42 H42 119.4 . . ?
C43 C42 H42 119.4 . . ?
C48 C43 C44 116.8(4) . . ?
C48 C43 C42 119.0(4) . . ?
C44 C43 C42 124.2(4) . . ?
C45 C44 C43 119.6(4) . . ?
C45 C44 H44 120.2 . . ?
C43 C44 H44 120.2 . . ?
C44 C45 C46 119.6(4) . . ?
C44 C45 H45 120.2 . . ?
C46 C45 H45 120.2 . . ?
N8 C46 C45 122.7(4) . . ?
N8 C46 H46 118.7 . . ?
C45 C46 H46 118.7 . . ?
N7 C47 C40 122.6(3) . . ?
N7 C47 C48 117.1(3) . . ?
C40 C47 C48 120.3(3) . . ?
N8 C48 C43 124.0(3) . . ?
N8 C48 C47 116.2(3) . . ?
C43 C48 C47 119.8(3) . . ?
N9 C49 C50 122.7(3) . . ?
N9 C49 H49 118.6 . . ?
C50 C49 H49 118.6 . . ?
C51 C50 C49 119.4(4) . . ?
C51 C50 H50 120.3 . . ?
C49 C50 H50 120.3 . . ?
C50 C51 C52 119.6(3) . . ?
C50 C51 H51 120.2 . . ?
C52 C51 H51 120.2 . . ?
C51 C52 C59 117.2(3) . . ?
C51 C52 C53 124.4(3) . . ?
C59 C52 C53 118.4(4) . . ?
C54 C53 C52 121.9(4) . . ?
C54 C53 H53 119.1 . . ?
C52 C53 H53 119.1 . . ?
C53 C54 C55 120.9(4) . . ?
C53 C54 H54 119.5 . . ?
C55 C54 H54 119.5 . . ?
C56 C55 C60 116.9(3) . . ?
C56 C55 C54 124.7(3) . . ?
C60 C55 C54 118.4(4) . . ?
C57 C56 C55 119.5(3) . . ?
C57 C56 H56 120.3 . . ?
C55 C56 H56 120.3 . . ?
C56 C57 C58 120.1(4) . . ?
C56 C57 H57 119.9 . . ?
C58 C57 H57 119.9 . . ?
N10 C58 C57 122.3(3) . . ?
N10 C58 H58 118.8 . . ?
C57 C58 H58 118.8 . . ?
N9 C59 C52 123.6(3) . . ?
N9 C59 C60 116.6(3) . . ?
C52 C59 C60 119.8(3) . . ?
N10 C60 C55 123.1(3) . . ?
N10 C60 C59 116.3(3) . . ?
C55 C60 C59 120.6(3) . . ?
N11 C61 C62 121.6(3) . . ?
N11 C61 H61 119.2 . . ?
C62 C61 H61 119.2 . . ?
C63 C62 C61 120.4(4) . . ?
C63 C62 H62 119.8 . . ?
C61 C62 H62 119.8 . . ?
C62 C63 C64 119.7(3) . . ?
C62 C63 H63 120.1 . . ?
C64 C63 H63 120.1 . . ?
C63 C64 C71 116.5(3) . . ?
C63 C64 C65 124.3(3) . . ?
C71 C64 C65 119.2(4) . . ?
C66 C65 C64 121.1(4) . . ?
C66 C65 H65 119.4 . . ?
C64 C65 H65 119.4 . . ?
C65 C66 C67 121.4(4) . . ?
C65 C66 H66 119.3 . . ?
C67 C66 H66 119.3 . . ?
C72 C67 C68 116.7(3) . . ?
C72 C67 C66 118.5(4) . . ?
C68 C67 C66 124.8(4) . . ?
C69 C68 C67 119.9(4) . . ?
C69 C68 H68 120.1 . . ?
C67 C68 H68 120.1 . . ?
C68 C69 C70 119.5(4) . . ?
C68 C69 H69 120.2 . . ?
C70 C69 H69 120.2 . . ?
N12 C70 C69 122.8(4) . . ?
N12 C70 H70 118.6 . . ?
C69 C70 H70 118.6 . . ?
N11 C71 C64 123.9(3) . . ?
N11 C71 C72 116.2(3) . . ?
C64 C71 C72 120.0(3) . . ?
N12 C72 C67 123.7(3) . . ?
N12 C72 C71 116.4(3) . . ?
C67 C72 C71 119.8(3) . . ?
N13 C73 C74 123.7(4) . . ?
N13 C73 H73 118.1 . . ?
C74 C73 H73 118.1 . . ?
C75 C74 C73 117.9(4) . . ?
C75 C74 H74 121.0 . . ?
C73 C74 H74 121.0 . . ?
C74 C75 C76 120.7(4) . . ?
C74 C75 H75 119.6 . . ?
C76 C75 H75 119.6 . . ?
C75 C76 C83 116.7(3) . . ?
C75 C76 C77 125.1(4) . . ?
C83 C76 C77 118.3(4) . . ?
C78 C77 C76 122.0(4) . . ?
C78 C77 H77 119.0 . . ?
C76 C77 H77 119.0 . . ?
C77 C78 C79 121.3(4) . . ?
C77 C78 H78 119.3 . . ?
C79 C78 H78 119.3 . . ?
C80 C79 C84 116.8(4) . . ?
C80 C79 C78 125.3(4) . . ?
C84 C79 C78 117.9(4) . . ?
C81 C80 C79 119.8(4) . . ?
C81 C80 H80 120.1 . . ?
C79 C80 H80 120.1 . . ?
C80 C81 C82 119.9(4) . . ?
C80 C81 H81 120.0 . . ?
C82 C81 H81 120.0 . . ?
N14 C82 C81 122.1(4) . . ?
N14 C82 H82 118.9 . . ?
C81 C82 H82 118.9 . . ?
N13 C83 C76 123.2(4) . . ?
N13 C83 C84 116.7(3) . . ?
C76 C83 C84 120.1(3) . . ?
N14 C84 C79 122.9(4) . . ?
N14 C84 C83 116.8(3) . . ?
C79 C84 C83 120.4(3) . . ?
N15 C85 C86 122.3(4) . . ?
N15 C85 H85 118.8 . . ?
C86 C85 H85 118.8 . . ?
C87 C86 C85 120.1(4) . . ?
C87 C86 H86 119.9 . . ?
C85 C86 H86 119.9 . . ?
C86 C87 C88 119.5(4) . . ?
C86 C87 H87 120.3 . . ?
C88 C87 H87 120.3 . . ?
C95 C88 C87 116.9(4) . . ?
C95 C88 C89 118.3(4) . . ?
C87 C88 C89 124.7(4) . . ?
C90 C89 C88 121.8(4) . . ?
C90 C89 H89 119.1 . . ?
C88 C89 H89 119.1 . . ?
C89 C90 C91 121.2(4) . . ?
C89 C90 H90 119.4 . . ?
C91 C90 H90 119.4 . . ?
C92 C91 C96 116.2(4) . . ?
C92 C91 C90 125.1(4) . . ?
C96 C91 C90 118.6(4) . . ?
C93 C92 C91 120.3(4) . . ?
C93 C92 H92 119.8 . . ?
C91 C92 H92 119.8 . . ?
C92 C93 C94 119.1(4) . . ?
C92 C93 H93 120.4 . . ?
C94 C93 H93 120.4 . . ?
N16 C94 C93 122.8(4) . . ?
N16 C94 H94 118.6 . . ?
C93 C94 H94 118.6 . . ?
N15 C95 C88 123.5(3) . . ?
N15 C95 C96 116.6(3) . . ?
C88 C95 C96 119.9(3) . . ?
N16 C96 C91 123.4(4) . . ?
N16 C96 C95 116.5(3) . . ?
C91 C96 C95 120.1(3) . . ?
O9 C97 O10 125.7(3) . . ?
O9 C97 C98 118.6(3) . . ?
O10 C97 C98 115.6(3) . . ?
C103 C98 C99 117.6(3) . . ?
C103 C98 C97 119.4(3) . . ?
C99 C98 C97 123.0(3) . . ?
C98 C99 C101 118.2(4) . . ?
C98 C99 C100 123.4(3) . . ?
C101 C99 C100 118.0(4) . . ?
O12 C100 O11 125.0(4) . . ?
O12 C100 C99 117.8(4) . . ?
O11 C100 C99 117.1(3) . . ?
C102 C101 C99 119.7(4) . . ?
C102 C101 H101 120.1 . . ?
C99 C101 H101 120.1 . . ?
N17 C102 C101 122.9(4) . . ?
N17 C102 H102 118.6 . . ?
C101 C102 H102 118.6 . . ?
N17 C103 C98 124.7(4) . . ?
N17 C103 H103 117.7 . . ?
C98 C103 H103 117.7 . . ?
O13 C104 O14 124.6(4) . . ?
O13 C104 C105 116.8(3) . . ?
O14 C104 C105 118.5(3) . . ?
C106 C105 C110 117.7(4) . . ?
C106 C105 C104 123.6(4) . . ?
C110 C105 C104 118.7(4) . . ?
C105 C106 C108 117.6(4) . . ?
C105 C106 C107 123.5(4) . . ?
C108 C106 C107 118.8(4) . . ?
O15 C107 O16 125.6(5) . . ?
O15 C107 C106 116.6(4) . . ?
O16 C107 C106 117.7(5) . . ?
C109 C108 C106 122.5(5) . . ?
C109 C108 H108 118.8 . . ?
C106 C108 H108 118.8 . . ?
C108 C109 N18 120.6(4) . . ?
C108 C109 H109 119.7 . . ?
N18 C109 H109 119.7 . . ?
N18 C110 C105 123.5(4) . . ?
N18 C110 H110 118.2 . . ?
C105 C110 H110 118.2 . . ?
O18 C111 O17 126.4(4) . . ?
O18 C111 C112 116.6(3) . . ?
O17 C111 C112 117.0(4) . . ?
C117 C112 C113 117.2(3) . . ?
C117 C112 C111 120.1(4) . . ?
C113 C112 C111 122.5(3) . . ?
C115 C113 C112 118.2(3) . . ?
C115 C113 C114 119.6(3) . . ?
C112 C113 C114 122.0(3) . . ?
O19 C114 O20 126.6(4) . . ?
O19 C114 C113 116.3(3) . . ?
O20 C114 C113 117.1(3) . . ?
C116 C115 C113 119.3(4) . . ?
C116 C115 H115 120.4 . . ?
C113 C115 H115 120.4 . . ?
N19 C116 C115 123.7(4) . . ?
N19 C116 H116 118.1 . . ?
C115 C116 H116 118.1 . . ?
N19 C117 C112 125.3(4) . . ?
N19 C117 H117 117.3 . . ?
C112 C117 H117 117.3 . . ?
O21 C118 O22 126.8(4) . . ?
O21 C118 C119 116.4(3) . . ?
O22 C118 C119 116.7(4) . . ?
C124 C119 C120 117.7(3) . . ?
C124 C119 C118 118.7(3) . . ?
C120 C119 C118 123.3(3) . . ?
C122 C120 C119 117.8(3) . . ?
C122 C120 C121 119.4(3) . . ?
C119 C120 C121 122.6(3) . . ?
O24 C121 O23 126.8(4) . . ?
O24 C121 C120 116.5(3) . . ?
O23 C121 C120 116.6(3) . . ?
C123 C122 C120 120.5(4) . . ?
C123 C122 H122 119.8 . . ?
C120 C122 H122 119.8 . . ?
N20 C123 C122 122.5(4) . . ?
N20 C123 H123 118.7 . . ?
C122 C123 H123 118.7 . . ?
N20 C124 C119 124.7(4) . . ?
N20 C124 H124 117.7 . . ?
C119 C124 H124 117.7 . . ?
O1 Cu1 O2 80.45(9) . . ?
O1 Cu1 N1 95.61(10) . . ?
O2 Cu1 N1 157.57(10) . . ?
O1 Cu1 N2 170.65(10) . . ?
O2 Cu1 N2 98.69(10) . . ?
N1 Cu1 N2 81.62(11) . . ?
O1 Cu1 O10 95.71(9) . . ?
O2 Cu1 O10 105.70(9) . . ?
N1 Cu1 O10 96.64(10) . . ?
N2 Cu1 O10 93.49(10) . . ?
O1 Cu1 Cu2 42.20(6) . . ?
O2 Cu1 Cu2 43.64(6) . . ?
N1 Cu1 Cu2 137.74(8) . . ?
N2 Cu1 Cu2 140.27(7) . . ?
O10 Cu1 Cu2 87.64(6) . . ?
O1 Cu2 O2 80.36(9) . . ?
O1 Cu2 N3 99.07(11) . . ?
O2 Cu2 N3 173.30(11) . . ?
O1 Cu2 N4 176.75(11) . . ?
O2 Cu2 N4 98.77(11) . . ?
N3 Cu2 N4 82.16(12) . . ?
O1 Cu2 Cu1 42.18(6) . . ?
O2 Cu2 Cu1 43.56(6) . . ?
N3 Cu2 Cu1 138.33(9) . . ?
N4 Cu2 Cu1 135.67(9) . . ?
O3 Cu3 O4 79.89(9) . . ?
O3 Cu3 N6 178.08(10) . . ?
O4 Cu3 N6 98.96(10) . . ?
O3 Cu3 N5 99.43(10) . . ?
O4 Cu3 N5 157.03(10) . . ?
N6 Cu3 N5 81.02(11) . . ?
O3 Cu3 O2 91.06(9) . . ?
O4 Cu3 O2 103.19(8) . . ?
N6 Cu3 O2 90.69(9) . . ?
N5 Cu3 O2 99.78(9) . . ?
O3 Cu3 Cu4 39.67(6) . . ?
O4 Cu3 Cu4 40.42(6) . . ?
N6 Cu3 Cu4 139.29(8) . . ?
N5 Cu3 Cu4 136.35(8) . . ?
O2 Cu3 Cu4 96.13(5) . . ?
O3 Cu4 O4 80.23(9) . . ?
O3 Cu4 N7 97.16(10) . . ?
O4 Cu4 N7 177.03(10) . . ?
O3 Cu4 N8 157.79(11) . . ?
O4 Cu4 N8 99.92(10) . . ?
N7 Cu4 N8 81.95(11) . . ?
O3 Cu4 O5 107.91(9) . . ?
O4 Cu4 O5 86.44(8) . . ?
N7 Cu4 O5 95.76(9) . . ?
N8 Cu4 O5 94.24(10) . . ?
O3 Cu4 Cu3 39.48(6) . . ?
O4 Cu4 Cu3 40.95(6) . . ?
N7 Cu4 Cu3 136.32(8) . . ?
N8 Cu4 Cu3 134.72(8) . . ?
O5 Cu4 Cu3 102.43(5) . . ?
O6 Cu5 O5 80.06(9) . . ?
O6 Cu5 N10 98.52(10) . . ?
O5 Cu5 N10 178.53(10) . . ?
O6 Cu5 N9 160.45(11) . . ?
O5 Cu5 N9 99.59(10) . . ?
N10 Cu5 N9 81.88(11) . . ?
O6 Cu5 O4 105.00(10) . . ?
O5 Cu5 O4 86.48(8) . . ?
N10 Cu5 O4 93.53(9) . . ?
N9 Cu5 O4 94.46(9) . . ?
O6 Cu5 Cu6 39.11(7) . . ?
O5 Cu5 Cu6 41.18(6) . . ?
N10 Cu5 Cu6 137.44(8) . . ?
N9 Cu5 Cu6 135.60(8) . . ?
O4 Cu5 Cu6 100.86(5) . . ?
O6 Cu6 O5 79.37(9) . . ?
O6 Cu6 N11 173.94(11) . . ?
O5 Cu6 N11 97.89(10) . . ?
O6 Cu6 N12 99.18(11) . . ?
O5 Cu6 N12 156.20(10) . . ?
N11 Cu6 N12 81.12(11) . . ?
O6 Cu6 O7 90.97(10) . . ?
O5 Cu6 O7 103.34(8) . . ?
N11 Cu6 O7 94.94(9) . . ?
N12 Cu6 O7 100.43(9) . . ?
O6 Cu6 Cu5 39.18(7) . . ?
O5 Cu6 Cu5 40.41(6) . . ?
N11 Cu6 Cu5 138.30(8) . . ?
N12 Cu6 Cu5 135.52(8) . . ?
O7 Cu6 Cu5 95.94(5) . . ?
O8 Cu7 O7 81.76(9) . . ?
O8 Cu7 N13 179.41(11) . . ?
O7 Cu7 N13 98.72(10) . . ?
O8 Cu7 N14 97.24(11) . . ?
O7 Cu7 N14 171.32(11) . . ?
N13 Cu7 N14 82.34(12) . . ?
O8 Cu7 Cu8 42.58(7) . . ?
O7 Cu7 Cu8 43.98(6) . . ?
N13 Cu7 Cu8 137.70(8) . . ?
N14 Cu7 Cu8 137.88(8) . . ?
O8 Cu8 O7 80.93(9) . . ?
O8 Cu8 N16 93.85(11) . . ?
O7 Cu8 N16 158.87(11) . . ?
O8 Cu8 N15 167.79(11) . . ?
O7 Cu8 N15 98.27(10) . . ?
N16 Cu8 N15 82.53(11) . . ?
O8 Cu8 O13 96.96(10) . . ?
O7 Cu8 O13 103.73(10) . . ?
N16 Cu8 O13 97.21(11) . . ?
N15 Cu8 O13 95.07(10) . . ?
O8 Cu8 Cu7 41.90(7) . . ?
O7 Cu8 Cu7 43.75(6) . . ?
N16 Cu8 Cu7 135.68(8) . . ?
N15 Cu8 Cu7 141.01(8) . . ?
O13 Cu8 Cu7 88.17(6) . . ?
C1 N1 C11 118.1(3) . . ?
C1 N1 Cu1 129.0(2) . . ?
C11 N1 Cu1 112.8(2) . . ?
C10 N2 C12 117.5(3) . . ?
C10 N2 Cu1 130.2(2) . . ?
C12 N2 Cu1 112.3(2) . . ?
C13 N3 C23 118.5(3) . . ?
C13 N3 Cu2 129.2(3) . . ?
C23 N3 Cu2 112.0(3) . . ?
C22 N4 C24 118.1(3) . . ?
C22 N4 Cu2 129.9(3) . . ?
C24 N4 Cu2 111.7(3) . . ?
C25 N5 C35 117.8(3) . . ?
C25 N5 Cu3 129.4(2) . . ?
C35 N5 Cu3 112.8(2) . . ?
C34 N6 C36 117.8(3) . . ?
C34 N6 Cu3 128.9(2) . . ?
C36 N6 Cu3 113.2(2) . . ?
C37 N7 C47 118.4(3) . . ?
C37 N7 Cu4 129.3(2) . . ?
C47 N7 Cu4 112.3(2) . . ?
C46 N8 C48 117.4(3) . . ?
C46 N8 Cu4 130.2(2) . . ?
C48 N8 Cu4 112.3(2) . . ?
C49 N9 C59 117.4(3) . . ?
C49 N9 Cu5 130.5(2) . . ?
C59 N9 Cu5 112.2(2) . . ?
C58 N10 C60 118.0(3) . . ?
C58 N10 Cu5 129.0(2) . . ?
C60 N10 Cu5 113.0(2) . . ?
C61 N11 C71 117.8(3) . . ?
C61 N11 Cu6 128.6(2) . . ?
C71 N11 Cu6 113.6(2) . . ?
C70 N12 C72 117.4(3) . . ?
C70 N12 Cu6 130.0(2) . . ?
C72 N12 Cu6 112.4(2) . . ?
C73 N13 C83 117.8(3) . . ?
C73 N13 Cu7 129.9(2) . . ?
C83 N13 Cu7 112.2(2) . . ?
C82 N14 C84 118.5(3) . . ?
C82 N14 Cu7 129.8(3) . . ?
C84 N14 Cu7 111.7(2) . . ?
C85 N15 C95 117.7(3) . . ?
C85 N15 Cu8 130.7(2) . . ?
C95 N15 Cu8 111.6(2) . . ?
C94 N16 C96 118.1(3) . . ?
C94 N16 Cu8 129.2(3) . . ?
C96 N16 Cu8 112.7(2) . . ?
C102 N17 C103 116.9(4) . . ?
C109 N18 C110 118.1(4) . . ?
C116 N19 C117 116.3(4) . . ?
C124 N20 C123 116.7(3) . . ?
Cu1 O1 Cu2 95.62(10) . . ?
Cu1 O1 H1C 110.6 . . ?
Cu2 O1 H1C 108.3 . . ?
Cu1 O2 Cu2 92.80(9) . . ?
Cu1 O2 Cu3 105.61(9) . . ?
Cu2 O2 Cu3 99.59(9) . . ?
Cu1 O2 H2C 113.7 . . ?
Cu2 O2 H2C 124.3 . . ?
Cu3 O2 H2C 117.0 . . ?
Cu3 O3 Cu4 100.85(10) . . ?
Cu3 O3 H3C 122.4 . . ?
Cu4 O3 H3C 119.7 . . ?
Cu4 O4 Cu3 98.63(9) . . ?
Cu4 O4 Cu5 93.53(8) . . ?
Cu3 O4 Cu5 110.98(9) . . ?
Cu4 O4 H4C 123.0 . . ?
Cu3 O4 H4C 117.7 . . ?
Cu5 O4 H4C 110.3 . . ?
Cu5 O5 Cu6 98.41(9) . . ?
Cu5 O5 Cu4 93.49(8) . . ?
Cu6 O5 Cu4 111.85(10) . . ?
Cu5 O5 H5C 126.3 . . ?
Cu6 O5 H5C 114.7 . . ?
Cu4 O5 H5C 110.0 . . ?
Cu6 O6 Cu5 101.71(11) . . ?
Cu6 O6 H6C 131.7 . . ?
Cu5 O6 H6C 126.5 . . ?
Cu7 O7 Cu8 92.27(9) . . ?
Cu7 O7 Cu6 102.44(9) . . ?
Cu8 O7 Cu6 104.61(9) . . ?
Cu7 O7 H7C 122.6 . . ?
Cu8 O7 H7C 113.7 . . ?
Cu6 O7 H7C 117.3 . . ?
Cu7 O8 Cu8 95.51(10) . . ?
Cu7 O8 H8C 111.7 . . ?
Cu8 O8 H8C 113.0 . . ?
C97 O10 Cu1 115.1(2) . . ?
C104 O13 Cu8 116.3(2) . . ?
H25A O25 H25B 107.7 . . ?
H26A O26 H26B 107.7 . . ?
H27A O27 H27B 107.7 . . ?
H28A O28 H28B 107.7 . . ?
H29A O29 H29B 107.7 . . ?
H30A O30 H30B 107.7 . . ?
H31A O31 H31B 107.7 . . ?
H32A O32 H32B 107.7 . . ?
H33A O33 H33B 107.7 . . ?
H34A O34 H34B 107.7 . . ?
H35A O35 H35B 107.7 . . ?
H37A O37 H37B 107.7 . . ?
H38A O38 H38B 107.7 . . ?
H39A O39 H39B 107.7 . . ?
H40A O40 H40B 107.7 . . ?
H41A O41 H41B 107.7 . . ?
H46A O46 H46B 107.7 . . ?
H47A O47 H47B 107.7 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.324(4) . ?
C1 C2 1.393(5) . ?
C1 H1 0.9300 . ?
C2 C3 1.372(5) . ?
C2 H2 0.9300 . ?
C3 C4 1.391(5) . ?
C3 H3 0.9300 . ?
C4 C11 1.397(4) . ?
C4 C5 1.436(5) . ?
C5 C6 1.342(5) . ?
C5 H5 0.9300 . ?
C6 C7 1.436(5) . ?
C6 H6 0.9300 . ?
C7 C8 1.390(5) . ?
C7 C12 1.401(4) . ?
C8 C9 1.366(5) . ?
C8 H8 0.9300 . ?
C9 C10 1.395(5) . ?
C9 H9 0.9300 . ?
C10 N2 1.323(4) . ?
C10 H10 0.9300 . ?
C11 N1 1.361(4) . ?
C11 C12 1.425(5) . ?
C12 N2 1.367(4) . ?
C13 N3 1.318(5) . ?
C13 C14 1.405(5) . ?
C13 H13 0.9300 . ?
C14 C15 1.363(6) . ?
C14 H14 0.9300 . ?
C15 C16 1.388(7) . ?
C15 H15 0.9300 . ?
C16 C23 1.399(5) . ?
C16 C17 1.446(6) . ?
C17 C18 1.325(7) . ?
C17 H17 0.9300 . ?
C18 C19 1.423(6) . ?
C18 H18 0.9300 . ?
C19 C24 1.408(5) . ?
C19 C20 1.423(7) . ?
C20 C21 1.348(7) . ?
C20 H20 0.9300 . ?
C21 C22 1.391(5) . ?
C21 H21 0.9300 . ?
C22 N4 1.334(5) . ?
C22 H22 0.9300 . ?
C23 N3 1.355(4) . ?
C23 C24 1.425(5) . ?
C24 N4 1.352(4) . ?
C25 N5 1.327(4) . ?
C25 C26 1.406(5) . ?
C25 H25 0.9300 . ?
C26 C27 1.363(5) . ?
C26 H26 0.9300 . ?
C27 C28 1.391(5) . ?
C27 H27 0.9300 . ?
C28 C35 1.409(4) . ?
C28 C29 1.426(5) . ?
C29 C30 1.342(6) . ?
C29 H29 0.9300 . ?
C30 C31 1.431(5) . ?
C30 H30 0.9300 . ?
C31 C36 1.405(4) . ?
C31 C32 1.411(5) . ?
C32 C33 1.362(5) . ?
C32 H32 0.9300 . ?
C33 C34 1.386(5) . ?
C33 H33 0.9300 . ?
C34 N6 1.336(4) . ?
C34 H34 0.9300 . ?
C35 N5 1.354(4) . ?
C35 C36 1.424(5) . ?
C36 N6 1.365(4) . ?
C37 N7 1.323(4) . ?
C37 C38 1.392(5) . ?
C37 H37 0.9300 . ?
C38 C39 1.358(5) . ?
C38 H38 0.9300 . ?
C39 C40 1.404(6) . ?
C39 H39 0.9300 . ?
C40 C47 1.398(5) . ?
C40 C41 1.432(5) . ?
C41 C42 1.347(6) . ?
C41 H41 0.9300 . ?
C42 C43 1.423(5) . ?
C42 H42 0.9300 . ?
C43 C48 1.395(5) . ?
C43 C44 1.403(6) . ?
C44 C45 1.370(6) . ?
C44 H44 0.9300 . ?
C45 C46 1.392(5) . ?
C45 H45 0.9300 . ?
C46 N8 1.333(4) . ?
C46 H46 0.9300 . ?
C47 N7 1.362(4) . ?
C47 C48 1.428(5) . ?
C48 N8 1.356(4) . ?
C49 N9 1.332(4) . ?
C49 C50 1.402(5) . ?
C49 H49 0.9300 . ?
C50 C51 1.364(5) . ?
C50 H50 0.9300 . ?
C51 C52 1.399(5) . ?
C51 H51 0.9300 . ?
C52 C59 1.400(4) . ?
C52 C53 1.432(5) . ?
C53 C54 1.349(6) . ?
C53 H53 0.9300 . ?
C54 C55 1.429(5) . ?
C54 H54 0.9300 . ?
C55 C56 1.404(5) . ?
C55 C60 1.404(5) . ?
C56 C57 1.365(5) . ?
C56 H56 0.9300 . ?
C57 C58 1.384(5) . ?
C57 H57 0.9300 . ?
C58 N10 1.334(4) . ?
C58 H58 0.9300 . ?
C59 N9 1.358(4) . ?
C59 C60 1.429(5) . ?
C60 N10 1.358(4) . ?
C61 N11 1.323(4) . ?
C61 C62 1.397(5) . ?
C61 H61 0.9300 . ?
C62 C63 1.362(5) . ?
C62 H62 0.9300 . ?
C63 C64 1.393(5) . ?
C63 H63 0.9300 . ?
C64 C71 1.398(5) . ?
C64 C65 1.422(5) . ?
C65 C66 1.347(6) . ?
C65 H65 0.9300 . ?
C66 C67 1.435(5) . ?
C66 H66 0.9300 . ?
C67 C72 1.401(4) . ?
C67 C68 1.403(5) . ?
C68 C69 1.359(6) . ?
C68 H68 0.9300 . ?
C69 C70 1.396(5) . ?
C69 H69 0.9300 . ?
C70 N12 1.330(4) . ?
C70 H70 0.9300 . ?
C71 N11 1.363(4) . ?
C71 C72 1.435(5) . ?
C72 N12 1.355(4) . ?
C73 N13 1.319(4) . ?
C73 C74 1.399(5) . ?
C73 H73 0.9300 . ?
C74 C75 1.369(6) . ?
C74 H74 0.9300 . ?
C75 C76 1.395(6) . ?
C75 H75 0.9300 . ?
C76 C83 1.406(5) . ?
C76 C77 1.425(5) . ?
C77 C78 1.341(6) . ?
C77 H77 0.9300 . ?
C78 C79 1.438(6) . ?
C78 H78 0.9300 . ?
C79 C80 1.393(6) . ?
C79 C84 1.410(5) . ?
C80 C81 1.360(6) . ?
C80 H80 0.9300 . ?
C81 C82 1.402(5) . ?
C81 H81 0.9300 . ?
C82 N14 1.312(5) . ?
C82 H82 0.9300 . ?
C83 N13 1.354(4) . ?
C83 C84 1.426(5) . ?
C84 N14 1.361(4) . ?
C85 N15 1.333(4) . ?
C85 C86 1.380(5) . ?
C85 H85 0.9300 . ?
C86 C87 1.370(6) . ?
C86 H86 0.9300 . ?
C87 C88 1.400(6) . ?
C87 H87 0.9300 . ?
C88 C95 1.393(5) . ?
C88 C89 1.444(5) . ?
C89 C90 1.342(6) . ?
C89 H89 0.9300 . ?
C90 C91 1.428(6) . ?
C90 H90 0.9300 . ?
C91 C92 1.400(6) . ?
C91 C96 1.405(5) . ?
C92 C93 1.356(6) . ?
C92 H92 0.9300 . ?
C93 C94 1.392(5) . ?
C93 H93 0.9300 . ?
C94 N16 1.320(5) . ?
C94 H94 0.9300 . ?
C95 N15 1.363(4) . ?
C95 C96 1.443(5) . ?
C96 N16 1.345(4) . ?
C97 O9 1.233(4) . ?
C97 O10 1.274(4) . ?
C97 C98 1.507(5) . ?
C98 C103 1.374(5) . ?
C98 C99 1.385(5) . ?
C99 C101 1.404(5) . ?
C99 C100 1.502(6) . ?
C100 O12 1.243(5) . ?
C100 O11 1.246(5) . ?
C101 C102 1.363(6) . ?
C101 H101 0.9300 . ?
C102 N17 1.336(5) . ?
C102 H102 0.9300 . ?
C103 N17 1.347(5) . ?
C103 H103 0.9300 . ?
C104 O13 1.248(4) . ?
C104 O14 1.253(4) . ?
C104 C105 1.502(5) . ?
C105 C106 1.375(5) . ?
C105 C110 1.377(5) . ?
C106 C108 1.405(6) . ?
C106 C107 1.496(6) . ?
C107 O15 1.248(5) . ?
C107 O16 1.249(5) . ?
C108 C109 1.327(7) . ?
C108 H108 0.9300 . ?
C109 N18 1.348(6) . ?
C109 H109 0.9300 . ?
C110 N18 1.362(6) . ?
C110 H110 0.9300 . ?
C111 O18 1.239(4) . ?
C111 O17 1.249(4) . ?
C111 C112 1.510(5) . ?
C112 C117 1.382(5) . ?
C112 C113 1.393(5) . ?
C113 C115 1.390(5) . ?
C113 C114 1.516(5) . ?
C114 O19 1.234(4) . ?
C114 O20 1.252(4) . ?
C115 C116 1.377(5) . ?
C115 H115 0.9300 . ?
C116 N19 1.326(5) . ?
C116 H116 0.9300 . ?
C117 N19 1.335(5) . ?
C117 H117 0.9300 . ?
C118 O21 1.231(5) . ?
C118 O22 1.251(5) . ?
C118 C119 1.504(5) . ?
C119 C124 1.387(5) . ?
C119 C120 1.390(5) . ?
C120 C122 1.382(5) . ?
C120 C121 1.514(5) . ?
C121 O24 1.242(4) . ?
C121 O23 1.253(4) . ?
C122 C123 1.374(5) . ?
C122 H122 0.9300 . ?
C123 N20 1.340(5) . ?
C123 H123 0.9300 . ?
C124 N20 1.336(5) . ?
C124 H124 0.9300 . ?
Cu1 O1 1.925(2) . ?
Cu1 O2 1.968(2) . ?
Cu1 N1 2.014(3) . ?
Cu1 N2 2.035(3) . ?
Cu1 O10 2.286(2) . ?
Cu1 Cu2 2.8529(5) . ?
Cu2 O1 1.925(2) . ?
Cu2 O2 1.971(2) . ?
Cu2 N3 2.005(3) . ?
Cu2 N4 2.019(3) . ?
Cu3 O3 1.927(2) . ?
Cu3 O4 1.973(2) . ?
Cu3 N6 2.014(3) . ?
Cu3 N5 2.044(3) . ?
Cu3 O2 2.312(2) . ?
Cu3 Cu4 2.9761(5) . ?
Cu4 O3 1.934(2) . ?
Cu4 O4 1.952(2) . ?
Cu4 N7 2.008(3) . ?
Cu4 N8 2.028(3) . ?
Cu4 O5 2.341(2) . ?
Cu5 O6 1.921(2) . ?
Cu5 O5 1.951(2) . ?
Cu5 N10 2.003(3) . ?
Cu5 N9 2.025(3) . ?
Cu5 O4 2.339(2) . ?
Cu5 Cu6 2.9777(5) . ?
Cu6 O6 1.918(2) . ?
Cu6 O5 1.982(2) . ?
Cu6 N11 2.009(3) . ?
Cu6 N12 2.049(3) . ?
Cu6 O7 2.287(2) . ?
Cu7 O8 1.906(2) . ?
Cu7 O7 1.966(2) . ?
Cu7 N13 2.007(3) . ?
Cu7 N14 2.015(3) . ?
Cu7 Cu8 2.8408(5) . ?
Cu8 O8 1.931(2) . ?
Cu8 O7 1.974(2) . ?
Cu8 N16 2.006(3) . ?
Cu8 N15 2.016(3) . ?
Cu8 O13 2.234(3) . ?
O1 H1C 0.8500 . ?
O2 H2C 0.8500 . ?
O3 H3C 0.8500 . ?
O4 H4C 0.8499 . ?
O5 H5C 0.8499 . ?
O6 H6C 0.8501 . ?
O7 H7C 0.8501 . ?
O8 H8C 0.8501 . ?
O25 H25A 0.8502 . ?
O25 H25B 0.8500 . ?
O26 H26A 0.8499 . ?
O26 H26B 0.8501 . ?
O27 H27A 0.8500 . ?
O27 H27B 0.8501 . ?
O28 H28A 0.8500 . ?
O28 H28B 0.8500 . ?
O29 H29A 0.8502 . ?
O29 H29B 0.8499 . ?
O30 H30A 0.8502 . ?
O30 H30B 0.8499 . ?
O31 H31A 0.8500 . ?
O31 H31B 0.8499 . ?
O32 H32A 0.8500 . ?
O32 H32B 0.8501 . ?
O33 H33A 0.8501 . ?
O33 H33B 0.8499 . ?
O34 H34A 0.8500 . ?
O34 H34B 0.8500 . ?
O35 H35A 0.8500 . ?
O35 H35B 0.8501 . ?
O36 O49 0.713(11) . ?
O37 H37A 0.8500 . ?
O37 H37B 0.8501 . ?
O38 H38A 0.8500 . ?
O38 H38B 0.8501 . ?
O39 H39A 0.8500 . ?
O39 H39B 0.8499 . ?
O40 H40A 0.8500 . ?
O40 H40B 0.8501 . ?
O41 H41A 0.8500 . ?
O41 H41B 0.8500 . ?
O46 H46A 0.8500 . ?
O46 H46B 0.8501 . ?
O47 H47A 0.8500 . ?
O47 H47B 0.8499 . ?
O48 O52 0.65(4) . ?
O50 O51 0.96(4) . ?
