#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/16/7201698.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_7201698
loop_
_publ_author_name
'Beves, Jonathon E.'
'Constable, Edwin C.'
'Housecroft, Catherine E.'
'Neuburger, Markus'
'Schaffner, Silvia'
_publ_section_title
;
 A one-dimensional copper(ii) coordination polymer containing
 [Fe(pytpy)2]2+ (pytpy =
 4′-(4-pyridyl)-2,2′:6′,2″-terpyridine) as
 an expanded 4,4′-bipyridine ligand: a hydrogen-bonded network
 penetrated by rod-like polymers
;
_journal_issue                   3
_journal_name_full               CrystEngComm
_journal_page_first              344
_journal_paper_doi               10.1039/b713001e
_journal_volume                  10
_journal_year                    2008
_chemical_formula_moiety
;
C80 H56 Cu2 Fe2 N20 O14, 2.15(C2 H3 N), 4(N O3), 5.85(H2 O)
;
_chemical_formula_sum            'C84.3 H74.15 Cu2 Fe2 N26.15 O31.85'
_chemical_formula_weight         2201.88
_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
_audit_creation_date             07-05-23
_audit_creation_method           CRYSTALS_ver_12.84
_cell_angle_alpha                97.681(12)
_cell_angle_beta                 95.210(5)
_cell_angle_gamma                104.377(5)
_cell_formula_units_Z            2
_cell_length_a                   8.6581(3)
_cell_length_b                   14.2343(17)
_cell_length_c                   39.083(6)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    173
_cell_measurement_theta_max      27
_cell_measurement_theta_min      1
_cell_volume                     4585.2(9)
_computing_cell_refinement
;
EvalCCD
A. J. M. Duisenberg. Reflections on Area Detectors. Thesis, Utrecht, 1998
;
_computing_data_reduction
;
EvalCCD
A. J. M. Duisenberg. Reflections on Area Detectors. Thesis, Utrecht, 1998
;
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      173
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.940
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'φ & ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.084
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       51
_diffrn_reflns_limit_l_min       -50
_diffrn_reflns_number            85966
_diffrn_reflns_theta_full        25.199
_diffrn_reflns_theta_max         27.999
_diffrn_reflns_theta_min         3.010
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.868
_exptl_absorpt_correction_T_max  0.97
_exptl_absorpt_correction_T_min  0.80
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.586
_exptl_crystal_description       plate
_exptl_crystal_F_000             2232.200
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.04
_refine_diff_density_max         2.06
_refine_diff_density_min         -1.34
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0240
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1414
_refine_ls_number_reflns         14907
_refine_ls_number_restraints     1919
_refine_ls_R_factor_all          0.0997
_refine_ls_R_factor_gt           0.0685
_refine_ls_shift/su_max          0.023290
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982)
[weight] = 1.0/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)]
where Ai are the Chebychev coefficients listed below and x= Fcalc/Fmax
Method = Robust Weighting (Prince, 1982)
W = [weight] * [1-(deltaF/6*sigmaF)²]²
Ai are:
3.89 -4.76 0.878 -1.22 -1.58
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0880
_refine_ls_wR_factor_gt          0.0602
_refine_ls_wR_factor_ref         0.0602
_reflns_limit_h_max              11
_reflns_limit_h_min              -11
_reflns_limit_k_max              18
_reflns_limit_k_min              -18
_reflns_limit_l_max              51
_reflns_limit_l_min              0
_reflns_number_gt                14907
_reflns_number_total             20844
_reflns_threshold_expression     I>1.5σ(I)
_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00
_oxford_refine_ls_scale          0.8986(9)
_oxford_structure_analysis_title '5220941 jb1022_173k'
_cod_data_source_file            b713001e.txt
_cod_data_source_block           jb1022_173k
_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.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        4585.3(9)
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'C84.30 H74.15 Cu2 Fe2 N26.15 O31.85'
_cod_database_code               7201698
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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
Cu1 Cu 0.23742(6) 0.64697(4) 0.633036(11) 0.0340 1.0000 Uani . . . . . .
Cu2 Cu 0.18627(5) 1.12108(3) 0.128006(10) 0.0241 1.0000 Uani . . . . . .
Fe1 Fe 0.30020(5) 0.86027(3) 0.376238(11) 0.0175 1.0000 Uani . . . . . .
Fe2 Fe 0.33177(5) 0.37111(3) 0.878699(10) 0.0157 1.0000 Uani . . . . . .
N1 N 0.2840(3) 0.9870(2) 0.40091(7) 0.0204 1.0000 Uani . . . . . .
N2 N 0.3241(3) 0.8357(2) 0.42240(7) 0.0202 1.0000 Uani . . . . . .
N3 N 0.3138(3) 0.7231(2) 0.36661(7) 0.0206 1.0000 Uani . . . . . .
N4 N 0.5270(3) 0.9191(2) 0.37022(7) 0.0196 1.0000 Uani . . . . . .
N5 N 0.2697(3) 0.8857(2) 0.33033(7) 0.0193 1.0000 Uani . . . . . .
N6 N 0.0634(3) 0.8105(2) 0.36720(7) 0.0210 1.0000 Uani . . . . . .
N7 N 0.2825(4) 0.7041(3) 0.58920(8) 0.0347 1.0000 Uani . . . . . .
N8 N 0.1757(3) 1.0537(2) 0.17026(7) 0.0246 1.0000 Uani . . . . . .
N9 N 0.5335(5) 0.7674(3) 0.66195(8) 0.0387 1.0000 Uani . . . . . .
N10 N 0.1309(6) 0.4734(3) 0.59108(10) 0.0478 1.0000 Uani . . . . . .
N11 N 0.3174(3) 0.4959(2) 0.90512(7) 0.0197 1.0000 Uani . . . . . .
N12 N 0.3469(3) 0.3386(2) 0.92379(6) 0.0176 1.0000 Uani . . . . . .
N13 N 0.3434(3) 0.2341(2) 0.86677(7) 0.0194 1.0000 Uani . . . . . .
N14 N 0.5605(3) 0.4308(2) 0.87542(6) 0.0178 1.0000 Uani . . . . . .
N15 N 0.3103(3) 0.40240(19) 0.83362(6) 0.0173 1.0000 Uani . . . . . .
N16 N 0.0954(3) 0.3248(2) 0.86788(6) 0.0177 1.0000 Uani . . . . . .
N17 N 0.2459(4) 0.1793(2) 1.08510(7) 0.0256 1.0000 Uani . . . . . .
N18 N 0.2351(4) 0.5759(3) 0.67427(8) 0.0338 1.0000 Uani . . . . . .
N19 N 0.0979(5) 0.9461(3) 0.08519(10) 0.0458 1.0000 Uani . . . . . .
N20 N 0.4761(4) 1.2452(2) 0.15890(8) 0.0294 1.0000 Uani . . . . . .
C1 C 0.2618(4) 1.0646(3) 0.38662(9) 0.0256 1.0000 Uani . . . . . .
C2 C 0.2427(5) 1.1486(3) 0.40611(10) 0.0331 1.0000 Uani . . . . . .
C3 C 0.2472(5) 1.1539(3) 0.44192(10) 0.0352 1.0000 Uani . . . . . .
C4 C 0.2746(5) 1.0766(3) 0.45730(10) 0.0332 1.0000 Uani . . . . . .
C5 C 0.2922(4) 0.9939(2) 0.43634(8) 0.0227 1.0000 Uani . . . . . .
C6 C 0.3133(4) 0.9045(2) 0.44887(8) 0.0217 1.0000 Uani . . . . . .
C7 C 0.3135(4) 0.8849(3) 0.48275(8) 0.0250 1.0000 Uani . . . . . .
C8 C 0.3247(4) 0.7924(3) 0.48920(8) 0.0250 1.0000 Uani . . . . . .
C9 C 0.3359(4) 0.7228(3) 0.46160(9) 0.0255 1.0000 Uani . . . . . .
C10 C 0.3350(4) 0.7466(3) 0.42827(8) 0.0227 1.0000 Uani . . . . . .
C11 C 0.3323(4) 0.6806(3) 0.39582(8) 0.0233 1.0000 Uani . . . . . .
C12 C 0.3384(4) 0.5844(3) 0.39364(10) 0.0315 1.0000 Uani . . . . . .
C13 C 0.3189(5) 0.5263(3) 0.36123(11) 0.0353 1.0000 Uani . . . . . .
C14 C 0.2958(4) 0.5677(3) 0.33172(10) 0.0303 1.0000 Uani . . . . . .
C15 C 0.2951(4) 0.6663(3) 0.33520(8) 0.0243 1.0000 Uani . . . . . .
C16 C 0.6580(4) 0.9361(3) 0.39406(8) 0.0229 1.0000 Uani . . . . . .
C17 C 0.8101(4) 0.9834(3) 0.38766(9) 0.0278 1.0000 Uani . . . . . .
C18 C 0.8306(4) 1.0147(3) 0.35578(10) 0.0294 1.0000 Uani . . . . . .
C19 C 0.6982(4) 0.9979(3) 0.33107(9) 0.0276 1.0000 Uani . . . . . .
C20 C 0.5488(4) 0.9502(2) 0.33901(8) 0.0210 1.0000 Uani . . . . . .
C21 C 0.3972(4) 0.9297(2) 0.31537(8) 0.0181 1.0000 Uani . . . . . .
C22 C 0.3767(4) 0.9561(2) 0.28261(8) 0.0224 1.0000 Uani . . . . . .
C23 C 0.2204(4) 0.9384(2) 0.26560(8) 0.0211 1.0000 Uani . . . . . .
C24 C 0.0893(4) 0.8917(3) 0.28104(8) 0.0238 1.0000 Uani . . . . . .
C25 C 0.1186(4) 0.8650(2) 0.31343(8) 0.0202 1.0000 Uani . . . . . .
C26 C -0.0004(4) 0.8162(2) 0.33430(8) 0.0210 1.0000 Uani . . . . . .
C27 C -0.1627(4) 0.7776(3) 0.32263(9) 0.0255 1.0000 Uani . . . . . .
C28 C -0.2639(4) 0.7334(3) 0.34474(10) 0.0304 1.0000 Uani . . . . . .
C29 C -0.1998(4) 0.7299(3) 0.37822(9) 0.0299 1.0000 Uani . . . . . .
C30 C -0.0368(4) 0.7694(3) 0.38853(9) 0.0252 1.0000 Uani . . . . . .
C31 C 0.2109(6) 0.7716(3) 0.57967(10) 0.0403 1.0000 Uani . . . . . .
C32 C 0.2237(5) 0.8045(3) 0.54749(9) 0.0374 1.0000 Uani . . . . . .
C33 C 0.3141(5) 0.7653(3) 0.52461(9) 0.0291 1.0000 Uani . . . . . .
C34 C 0.3915(5) 0.6964(3) 0.53495(9) 0.0348 1.0000 Uani . . . . . .
C35 C 0.3740(5) 0.6691(4) 0.56757(10) 0.0396 1.0000 Uani . . . . . .
C36 C 0.0723(4) 1.0604(3) 0.19367(9) 0.0281 1.0000 Uani . . . . . .
C37 C 0.0786(4) 1.0215(3) 0.22441(9) 0.0277 1.0000 Uani . . . . . .
C38 C 0.1988(4) 0.9739(3) 0.23194(8) 0.0240 1.0000 Uani . . . . . .
C39 C 0.3024(4) 0.9648(3) 0.20715(8) 0.0263 1.0000 Uani . . . . . .
C40 C 0.2878(4) 1.0043(3) 0.17702(8) 0.0273 1.0000 Uani . . . . . .
C41 C 0.3017(4) 0.5772(2) 0.89205(9) 0.0226 1.0000 Uani . . . . . .
C42 C 0.2828(4) 0.6592(3) 0.91256(9) 0.0270 1.0000 Uani . . . . . .
C43 C 0.2802(4) 0.6594(3) 0.94820(9) 0.0291 1.0000 Uani . . . . . .
C44 C 0.3001(4) 0.5775(2) 0.96222(8) 0.0234 1.0000 Uani . . . . . .
C45 C 0.3176(3) 0.4968(2) 0.94008(7) 0.0182 1.0000 Uani . . . . . .
C46 C 0.3324(4) 0.4037(2) 0.95093(8) 0.0195 1.0000 Uani . . . . . .
C47 C 0.3237(4) 0.3782(3) 0.98401(8) 0.0223 1.0000 Uani . . . . . .
C48 C 0.3286(4) 0.2833(3) 0.98863(8) 0.0220 1.0000 Uani . . . . . .
C49 C 0.3468(4) 0.2175(3) 0.96052(8) 0.0246 1.0000 Uani . . . . . .
C50 C 0.3552(4) 0.2477(2) 0.92787(8) 0.0210 1.0000 Uani . . . . . .
C51 C 0.3573(4) 0.1865(3) 0.89468(8) 0.0213 1.0000 Uani . . . . . .
C52 C 0.3616(4) 0.0888(3) 0.89085(9) 0.0286 1.0000 Uani . . . . . .
C53 C 0.3485(4) 0.0374(3) 0.85767(10) 0.0302 1.0000 Uani . . . . . .
C54 C 0.3304(4) 0.0844(3) 0.82926(9) 0.0281 1.0000 Uani . . . . . .
C55 C 0.3294(4) 0.1816(3) 0.83464(8) 0.0221 1.0000 Uani . . . . . .
C56 C 0.6872(4) 0.4463(2) 0.90019(8) 0.0236 1.0000 Uani . . . . . .
C57 C 0.8409(4) 0.4972(3) 0.89602(9) 0.0257 1.0000 Uani . . . . . .
C58 C 0.8674(4) 0.5351(3) 0.86563(9) 0.0271 1.0000 Uani . . . . . .
C59 C 0.7388(4) 0.5203(3) 0.83990(9) 0.0245 1.0000 Uani . . . . . .
C60 C 0.5884(4) 0.4677(2) 0.84507(8) 0.0185 1.0000 Uani . . . . . .
C61 C 0.4411(4) 0.4482(2) 0.82020(8) 0.0189 1.0000 Uani . . . . . .
C62 C 0.4282(4) 0.4769(2) 0.78771(8) 0.0206 1.0000 Uani . . . . . .
C63 C 0.2757(4) 0.4570(3) 0.76878(8) 0.0235 1.0000 Uani . . . . . .
C64 C 0.1404(4) 0.4094(3) 0.78300(8) 0.0231 1.0000 Uani . . . . . .
C65 C 0.1619(4) 0.3816(2) 0.81549(8) 0.0188 1.0000 Uani . . . . . .
C66 C 0.0370(3) 0.3338(2) 0.83515(8) 0.0180 1.0000 Uani . . . . . .
C67 C -0.1257(4) 0.3017(2) 0.82261(8) 0.0230 1.0000 Uani . . . . . .
C68 C -0.2320(4) 0.2586(3) 0.84411(9) 0.0249 1.0000 Uani . . . . . .
C69 C -0.1734(4) 0.2499(3) 0.87756(9) 0.0252 1.0000 Uani . . . . . .
C70 C -0.0102(4) 0.2840(2) 0.88837(8) 0.0203 1.0000 Uani . . . . . .
C71 C 0.1815(5) 0.2495(3) 1.07520(9) 0.0332 1.0000 Uani . . . . . .
C72 C 0.2077(5) 0.2869(3) 1.04472(9) 0.0312 1.0000 Uani . . . . . .
C73 C 0.3043(4) 0.2490(3) 1.02250(8) 0.0240 1.0000 Uani . . . . . .
C74 C 0.3727(4) 0.1776(3) 1.03308(8) 0.0255 1.0000 Uani . . . . . .
C75 C 0.3416(4) 0.1451(3) 1.06448(8) 0.0270 1.0000 Uani . . . . . .
C76 C 0.1242(5) 0.5751(4) 0.69648(12) 0.0517 1.0000 Uani . . . . . .
C77 C 0.1306(5) 0.5342(4) 0.72639(12) 0.0522 1.0000 Uani . . . . . .
C78 C 0.2578(4) 0.4942(3) 0.73518(8) 0.0262 1.0000 Uani . . . . . .
C79 C 0.3742(5) 0.4981(3) 0.71303(9) 0.0327 1.0000 Uani . . . . . .
C80 C 0.3578(5) 0.5389(3) 0.68307(9) 0.0347 1.0000 Uani . . . . . .
O1 O 0.3850(4) 0.7658(2) 0.66278(7) 0.0418 1.0000 Uani . . . . . .
O2 O 0.5676(4) 0.6985(2) 0.64394(7) 0.0424 1.0000 Uani . . . . . .
O3 O 0.6369(4) 0.8378(2) 0.67961(8) 0.0489 1.0000 Uani . . . . . .
O4 O 0.0743(4) 0.5356(3) 0.60473(8) 0.0504 1.0000 Uani . . . . . .
O5 O 0.2818(5) 0.4808(3) 0.59782(10) 0.0625 1.0000 Uani . . . . . .
O6 O 0.0502(6) 0.4026(3) 0.56923(11) 0.0807 1.0000 Uani . . . . . .
O7 O 0.0271(4) 0.7093(3) 0.64198(8) 0.0556 1.0000 Uani . . . . . .
O8 O 0.3264(3) 1.2442(2) 0.15792(6) 0.0325 1.0000 Uani . . . . . .
O9 O 0.5120(3) 1.1737(2) 0.14331(7) 0.0395 1.0000 Uani . . . . . .
O10 O 0.5777(4) 1.3180(2) 0.17545(8) 0.0434 1.0000 Uani . . . . . .
O11 O 0.0357(4) 1.0042(3) 0.09829(8) 0.0506 1.0000 Uani . . . . . .
O12 O 0.2439(5) 0.9565(3) 0.09403(10) 0.0609 1.0000 Uani . . . . . .
O13 O 0.0248(6) 0.8746(3) 0.06180(10) 0.0758 1.0000 Uani . . . . . .
O14 O -0.0305(3) 1.1742(3) 0.13262(7) 0.0435 1.0000 Uani . . . . . .
O15 O -0.2144(4) 0.3943(3) 0.74959(8) 0.0526 1.0000 Uani . . . . . .
O16 O 0.0904(4) 0.6872(3) 0.82031(10) 0.0612 1.0000 Uani . . . . . .
O17 O -0.0306(5) 0.8341(3) 0.69503(10) 0.0650 1.0000 Uani . . . . . .
O18 O 0.7168(9) 0.3083(6) 0.95970(16) 0.0795 0.6500 Uani . . . . . .
O19 O 0.732(2) 0.2336(15) 0.9689(4) 0.1131 0.3500 Uani . . . . . .
O20 O 0.6139(13) 0.1023(8) 0.9672(2) 0.0914 0.5000 Uani . . . . . .
N21 N -0.1961(9) 0.6311(4) 0.57802(16) 0.0494 0.6500 Uani D U . . . .
N22 N 0.2923(8) 0.8903(6) 0.7613(2) 0.1242 1.0000 Uani D U . . . .
N23 N 0.4418(4) 0.2209(3) 0.75153(8) 0.0382 1.0000 Uani . . . . . .
N24 N -0.1751(5) 0.6569(3) 0.74401(10) 0.0447 1.0000 Uani . . . . . .
N25 N -0.016(2) 0.5004(10) 0.9958(3) 0.0822 0.5000 Uani D U . . . .
C81 C -0.0912(14) 0.5548(9) 0.5225(3) 0.0971 0.6500 Uani D U . . . .
C82 C -0.1753(12) 0.5944(6) 0.5517(2) 0.0737 0.6500 Uani D U . . . .
C83 C 0.4839(9) 0.7735(4) 0.75225(14) 0.0779 1.0000 Uani D U . . . .
C84 C 0.3718(8) 0.8371(4) 0.75746(17) 0.0779 1.0000 Uani D U . . . .
O21 O 0.4768(4) 0.2744(3) 0.72851(9) 0.0605 1.0000 Uani . . . . . .
O22 O 0.5469(3) 0.2192(3) 0.77402(8) 0.0523 1.0000 Uani . . . . . .
O23 O 0.3034(4) 0.1670(4) 0.75055(10) 0.0939 1.0000 Uani . . . . . .
O24 O -0.0538(4) 0.7262(3) 0.75354(10) 0.0648 1.0000 Uani . . . . . .
O25 O -0.2147(6) 0.5921(3) 0.76178(12) 0.0844 1.0000 Uani . . . . . .
O26 O -0.2562(5) 0.6518(3) 0.71614(12) 0.0793 1.0000 Uani . . . . . .
O27 O 0.0674(10) 0.4705(8) 1.0192(2) 0.0661 0.5000 Uani D U . . . .
O28 O -0.0079(14) 0.5928(10) 1.0042(4) 0.1136 0.5000 Uani D U . . . .
O29 O -0.1030(12) 0.4367(10) 0.9704(2) 0.1066 0.5000 Uani D U . . . .
N26 N 0.1560(8) 0.1370(6) 0.5315(2) 0.0946 0.6500 Uani D U . . . .
O30 O 0.2982(5) 0.1978(5) 0.54235(13) 0.1118 1.0000 Uani D U . . . .
O31 O 0.0670(8) 0.1920(6) 0.51938(18) 0.1447 1.0000 Uani D U . . . .
O32 O 0.1147(6) 0.0401(5) 0.53200(12) 0.1110 1.0000 Uani D U . . . .
N27 N 0.2152(11) 0.2441(9) 0.5259(4) 0.0999 0.3500 Uani D U . . . .
O33 O 0.284(2) 0.3162(11) 0.5110(4) 0.1229 0.3500 Uani D U . . . .
O34 O 0.3813(12) 0.3931(9) 0.5323(2) 0.1164 0.6500 Uani . U . . . .
N28 N 0.2756(12) 0.9174(7) 0.9510(2) 0.0648 0.5000 Uani D U . . . .
O35 O 0.2891(11) 0.8914(6) 0.9195(2) 0.0586 0.5000 Uani D U . . . .
O36 O 0.1603(15) 0.8662(10) 0.9636(3) 0.1124 0.5000 Uani D U . . . .
O37 O 0.3904(13) 0.9884(6) 0.9672(3) 0.0961 0.5000 Uani D U . . . .
N29 N 0.2399(12) 0.8871(8) 0.9352(3) 0.0519 0.5000 Uani D U . . . .
C85 C 0.1006(18) 0.9578(10) 0.9873(3) 0.0929 0.5000 Uani D U . . . .
C86 C 0.1855(17) 0.9214(9) 0.9585(3) 0.0650 0.5000 Uani D U . . . .
O38 O -0.431(2) 0.5019(12) 0.5281(3) 0.1088 0.3500 Uani . . . . . .
H11 H 0.2591 1.0614 0.3619 0.0325 1.0000 Uiso R . . . . .
H21 H 0.2267 1.2024 0.3951 0.0429 1.0000 Uiso R . . . . .
H31 H 0.2314 1.2107 0.4559 0.0450 1.0000 Uiso R . . . . .
H41 H 0.2815 1.0800 0.4821 0.0412 1.0000 Uiso R . . . . .
H71 H 0.3059 0.9340 0.5014 0.0303 1.0000 Uiso R . . . . .
H91 H 0.3442 0.6590 0.4655 0.0330 1.0000 Uiso R . . . . .
H121 H 0.3561 0.5574 0.4144 0.0400 1.0000 Uiso R . . . . .
H131 H 0.3214 0.4588 0.3593 0.0430 1.0000 Uiso R . . . . .
H141 H 0.2804 0.5288 0.3090 0.0348 1.0000 Uiso R . . . . .
H151 H 0.2809 0.6947 0.3146 0.0296 1.0000 Uiso R . . . . .
H161 H 0.6451 0.9147 0.4162 0.0282 1.0000 Uiso R . . . . .
H171 H 0.9009 0.9946 0.4051 0.0330 1.0000 Uiso R . . . . .
H181 H 0.9355 1.0476 0.3510 0.0353 1.0000 Uiso R . . . . .
H191 H 0.7092 1.0188 0.3088 0.0348 1.0000 Uiso R . . . . .
H221 H 0.4679 0.9860 0.2719 0.0283 1.0000 Uiso R . . . . .
H241 H -0.0184 0.8784 0.2695 0.0284 1.0000 Uiso R . . . . .
H271 H -0.2048 0.7816 0.2994 0.0317 1.0000 Uiso R . . . . .
H281 H -0.3765 0.7055 0.3370 0.0356 1.0000 Uiso R . . . . .
H291 H -0.2679 0.7004 0.3941 0.0375 1.0000 Uiso R . . . . .
H301 H 0.0063 0.7673 0.4118 0.0319 1.0000 Uiso R . . . . .
H311 H 0.1484 0.7986 0.5955 0.0533 1.0000 Uiso R . . . . .
H321 H 0.1712 0.8530 0.5414 0.0488 1.0000 Uiso R . . . . .
H341 H 0.4556 0.6684 0.5198 0.0460 1.0000 Uiso R . . . . .
H351 H 0.4298 0.6233 0.5749 0.0538 1.0000 Uiso R . . . . .
H361 H -0.0093 1.0935 0.1889 0.0360 1.0000 Uiso R . . . . .
H371 H 0.0018 1.0271 0.2403 0.0359 1.0000 Uiso R . . . . .
H391 H 0.3839 0.9310 0.2110 0.0341 1.0000 Uiso R . . . . .
H401 H 0.3597 0.9967 0.1602 0.0349 1.0000 Uiso R . . . . .
H411 H 0.3039 0.5776 0.8676 0.0280 1.0000 Uiso R . . . . .
H421 H 0.2716 0.7153 0.9024 0.0331 1.0000 Uiso R . . . . .
H431 H 0.2650 0.7153 0.9629 0.0343 1.0000 Uiso R . . . . .
H441 H 0.3017 0.5767 0.9868 0.0281 1.0000 Uiso R . . . . .
H471 H 0.3146 0.4250 1.0033 0.0275 1.0000 Uiso R . . . . .
H491 H 0.3533 0.1527 0.9634 0.0316 1.0000 Uiso R . . . . .
H521 H 0.3735 0.0576 0.9109 0.0368 1.0000 Uiso R . . . . .
H531 H 0.3519 -0.0301 0.8543 0.0377 1.0000 Uiso R . . . . .
H541 H 0.3187 0.0493 0.8060 0.0321 1.0000 Uiso R . . . . .
H551 H 0.3182 0.2136 0.8148 0.0264 1.0000 Uiso R . . . . .
H561 H 0.6701 0.4211 0.9215 0.0293 1.0000 Uiso R . . . . .
H571 H 0.9286 0.5061 0.9141 0.0302 1.0000 Uiso R . . . . .
H581 H 0.9732 0.5711 0.8624 0.0323 1.0000 Uiso R . . . . .
H591 H 0.7543 0.5465 0.8187 0.0304 1.0000 Uiso R . . . . .
H621 H 0.5222 0.5097 0.7784 0.0263 1.0000 Uiso R . . . . .
H641 H 0.0346 0.3962 0.7705 0.0286 1.0000 Uiso R . . . . .
H671 H -0.1638 0.3091 0.7995 0.0271 1.0000 Uiso R . . . . .
H681 H -0.3450 0.2351 0.8360 0.0293 1.0000 Uiso R . . . . .
H691 H -0.2452 0.2208 0.8929 0.0312 1.0000 Uiso R . . . . .
H701 H 0.0296 0.2783 0.9115 0.0250 1.0000 Uiso R . . . . .
H711 H 0.1140 0.2751 1.0900 0.0447 1.0000 Uiso R . . . . .
H721 H 0.1606 0.3379 1.0388 0.0416 1.0000 Uiso R . . . . .
H741 H 0.4412 0.1507 1.0189 0.0316 1.0000 Uiso R . . . . .
H751 H 0.3908 0.0961 1.0716 0.0344 1.0000 Uiso R . . . . .
H761 H 0.0378 0.6042 0.6912 0.0686 1.0000 Uiso R . . . . .
H771 H 0.0479 0.5333 0.7412 0.0692 1.0000 Uiso R . . . . .
H791 H 0.4651 0.4729 0.7183 0.0448 1.0000 Uiso R . . . . .
H801 H 0.4390 0.5407 0.6678 0.0480 1.0000 Uiso R . . . . .
H811 H -0.1686 0.5252 0.5023 0.1132 0.6500 Uiso R . . . . .
H812 H -0.0417 0.5064 0.5300 0.1132 0.6500 Uiso R . . . . .
H813 H -0.0104 0.6078 0.5167 0.1132 0.6500 Uiso R . . . . .
H831 H 0.4296 0.7070 0.7538 0.0921 1.0000 Uiso R . . . . .
H832 H 0.5754 0.7966 0.7699 0.0921 1.0000 Uiso R . . . . .
H833 H 0.5189 0.7761 0.7297 0.0921 1.0000 Uiso R . . . . .
H851 H 0.1718 1.0150 1.0017 0.1048 0.5000 Uiso R . . . . .
H852 H 0.0689 0.9073 1.0012 0.1048 0.5000 Uiso R . . . . .
H853 H 0.0071 0.9744 0.9775 0.1048 0.5000 Uiso R . . . . .
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Cu 0.3201 1.2651 13.3380 3.5828 7.1676 0.2470 5.6158 11.3966 1.6735 64.8126
1.1910 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Fe 0.3463 0.8444 11.7695 4.7611 7.3573 0.3072 3.5222 15.3535 2.3045 76.8805
1.0369 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N7 . Cu1 . N18 . 166.48(15) yes
N7 . Cu1 . O1 . 91.71(13) yes
N18 . Cu1 . O1 . 88.96(13) yes
N7 . Cu1 . O2 . 80.81(11) yes
N18 . Cu1 . O2 . 89.06(11) yes
O1 . Cu1 . O2 . 51.72(11) yes
N7 . Cu1 . O4 . 88.98(13) yes
N18 . Cu1 . O4 . 91.69(13) yes
O1 . Cu1 . O4 . 174.28(15) yes
O2 . Cu1 . O4 . 133.97(13) yes
N7 . Cu1 . O5 . 85.25(13) yes
N18 . Cu1 . O5 . 84.54(13) yes
O1 . Cu1 . O5 . 133.68(13) yes
O2 . Cu1 . O5 . 82.29(11) yes
O4 . Cu1 . O5 . 52.04(14) yes
N7 . Cu1 . O7 . 95.52(13) yes
N18 . Cu1 . O7 . 97.98(13) yes
O1 . Cu1 . O7 . 90.00(14) yes
O2 . Cu1 . O7 . 141.09(12) yes
O4 . Cu1 . O7 . 84.28(15) yes
O5 . Cu1 . O7 . 136.32(14) yes
N17 1_564 Cu2 . N8 . 166.46(13) yes
N17 1_564 Cu2 . O8 . 89.48(11) yes
N8 . Cu2 . O8 . 89.17(11) yes
N17 1_564 Cu2 . O9 . 80.57(11) yes
N8 . Cu2 . O9 . 87.98(10) yes
O8 . Cu2 . O9 . 52.13(10) yes
N17 1_564 Cu2 . O11 . 90.16(12) yes
N8 . Cu2 . O11 . 92.11(12) yes
O8 . Cu2 . O11 . 176.01(14) yes
O9 . Cu2 . O11 . 131.68(13) yes
N17 1_564 Cu2 . O12 . 84.76(12) yes
N8 . Cu2 . O12 . 86.50(12) yes
O8 . Cu2 . O12 . 133.97(12) yes
O9 . Cu2 . O12 . 81.90(10) yes
O11 . Cu2 . O12 . 49.93(14) yes
N17 1_564 Cu2 . O14 . 96.44(12) yes
N8 . Cu2 . O14 . 97.06(11) yes
O8 . Cu2 . O14 . 91.73(12) yes
O9 . Cu2 . O14 . 143.55(11) yes
O11 . Cu2 . O14 . 84.37(15) yes
O12 . Cu2 . O14 . 134.29(12) yes
N1 . Fe1 . N2 . 80.89(11) yes
N1 . Fe1 . N3 . 161.73(11) yes
N2 . Fe1 . N3 . 81.03(12) yes
N1 . Fe1 . N4 . 91.02(11) yes
N2 . Fe1 . N4 . 100.99(11) yes
N3 . Fe1 . N4 . 94.92(11) yes
N1 . Fe1 . N5 . 98.08(11) yes
N2 . Fe1 . N5 . 178.09(12) yes
N3 . Fe1 . N5 . 99.93(11) yes
N4 . Fe1 . N5 . 80.60(11) yes
N1 . Fe1 . N6 . 91.24(11) yes
N2 . Fe1 . N6 . 97.07(11) yes
N3 . Fe1 . N6 . 88.45(11) yes
N4 . Fe1 . N6 . 161.93(10) yes
N5 . Fe1 . N6 . 81.33(11) yes
N11 . Fe2 . N12 . 81.25(11) yes
N11 . Fe2 . N13 . 162.05(11) yes
N12 . Fe2 . N13 . 80.89(11) yes
N11 . Fe2 . N14 . 89.87(11) yes
N12 . Fe2 . N14 . 100.59(10) yes
N13 . Fe2 . N14 . 95.22(11) yes
N11 . Fe2 . N15 . 98.62(11) yes
N12 . Fe2 . N15 . 178.36(11) yes
N13 . Fe2 . N15 . 99.17(11) yes
N14 . Fe2 . N15 . 81.04(10) yes
N11 . Fe2 . N16 . 91.36(11) yes
N12 . Fe2 . N16 . 97.12(10) yes
N13 . Fe2 . N16 . 89.01(11) yes
N14 . Fe2 . N16 . 162.23(10) yes
N15 . Fe2 . N16 . 81.25(10) yes
Fe1 . N1 . C1 . 127.2(2) yes
Fe1 . N1 . C5 . 115.0(2) yes
C1 . N1 . C5 . 117.9(3) yes
Fe1 . N2 . C6 . 119.4(2) yes
Fe1 . N2 . C10 . 119.5(2) yes
C6 . N2 . C10 . 120.7(3) yes
Fe1 . N3 . C11 . 114.5(2) yes
Fe1 . N3 . C15 . 127.3(2) yes
C11 . N3 . C15 . 118.0(3) yes
Fe1 . N4 . C16 . 127.2(2) yes
Fe1 . N4 . C20 . 115.0(2) yes
C16 . N4 . C20 . 117.7(3) yes
Fe1 . N5 . C21 . 119.9(2) yes
Fe1 . N5 . C25 . 119.4(2) yes
C21 . N5 . C25 . 120.6(3) yes
Fe1 . N6 . C26 . 113.9(2) yes
Fe1 . N6 . C30 . 127.8(2) yes
C26 . N6 . C30 . 118.2(3) yes
Cu1 . N7 . C31 . 120.8(3) yes
Cu1 . N7 . C35 . 120.5(3) yes
C31 . N7 . C35 . 118.5(3) yes
Cu2 . N8 . C36 . 124.3(2) yes
Cu2 . N8 . C40 . 117.9(2) yes
C36 . N8 . C40 . 117.6(3) yes
O1 . N9 . O2 . 119.0(4) yes
O1 . N9 . O3 . 118.1(4) yes
O2 . N9 . O3 . 122.9(4) yes
O4 . N10 . O5 . 120.0(4) yes
O4 . N10 . O6 . 122.7(5) yes
O5 . N10 . O6 . 117.3(5) yes
Fe2 . N11 . C41 . 127.0(2) yes
Fe2 . N11 . C45 . 114.7(2) yes
C41 . N11 . C45 . 118.3(3) yes
Fe2 . N12 . C46 . 119.1(2) yes
Fe2 . N12 . C50 . 119.4(2) yes
C46 . N12 . C50 . 121.1(3) yes
Fe2 . N13 . C51 . 114.9(2) yes
Fe2 . N13 . C55 . 127.5(2) yes
C51 . N13 . C55 . 117.5(3) yes
Fe2 . N14 . C56 . 127.7(2) yes
Fe2 . N14 . C60 . 114.51(19) yes
C56 . N14 . C60 . 117.5(3) yes
Fe2 . N15 . C61 . 120.0(2) yes
Fe2 . N15 . C65 . 119.2(2) yes
C61 . N15 . C65 . 120.8(3) yes
Fe2 . N16 . C66 . 114.34(19) yes
Fe2 . N16 . C70 . 127.7(2) yes
C66 . N16 . C70 . 118.0(3) yes
Cu2 1_546 N17 . C71 . 120.5(2) yes
Cu2 1_546 N17 . C75 . 121.5(2) yes
C71 . N17 . C75 . 117.9(3) yes
Cu1 . N18 . C76 . 122.2(3) yes
Cu1 . N18 . C80 . 119.8(2) yes
C76 . N18 . C80 . 117.4(3) yes
O11 . N19 . O12 . 119.0(4) yes
O11 . N19 . O13 . 123.3(4) yes
O12 . N19 . O13 . 117.7(5) yes
O8 . N20 . O9 . 118.8(3) yes
O8 . N20 . O10 . 118.3(3) yes
O9 . N20 . O10 . 122.9(3) yes
N1 . C1 . C2 . 122.8(3) yes
N1 . C1 . H11 . 118.6 no
C2 . C1 . H11 . 118.6 no
C1 . C2 . C3 . 118.9(3) yes
C1 . C2 . H21 . 120.6 no
C3 . C2 . H21 . 120.6 no
C2 . C3 . C4 . 119.4(4) yes
C2 . C3 . H31 . 120.3 no
C4 . C3 . H31 . 120.3 no
C3 . C4 . C5 . 119.0(3) yes
C3 . C4 . H41 . 120.5 no
C5 . C4 . H41 . 120.5 no
C4 . C5 . N1 . 122.0(3) yes
C4 . C5 . C6 . 125.0(3) yes
N1 . C5 . C6 . 113.0(3) yes
C5 . C6 . N2 . 111.6(3) yes
C5 . C6 . C7 . 127.4(3) yes
N2 . C6 . C7 . 120.9(3) yes
C6 . C7 . C8 . 118.9(3) yes
C6 . C7 . H71 . 120.6 no
C8 . C7 . H71 . 120.5 no
C7 . C8 . C9 . 119.2(3) yes
C7 . C8 . C33 . 121.0(3) yes
C9 . C8 . C33 . 119.7(3) yes
C8 . C9 . C10 . 119.3(3) yes
C8 . C9 . H91 . 120.4 no
C10 . C9 . H91 . 120.4 no
C9 . C10 . N2 . 121.0(3) yes
C9 . C10 . C11 . 126.8(3) yes
N2 . C10 . C11 . 112.0(3) yes
C10 . C11 . N3 . 112.9(3) yes
C10 . C11 . C12 . 125.1(3) yes
N3 . C11 . C12 . 121.9(3) yes
C11 . C12 . C13 . 119.8(3) yes
C11 . C12 . H121 . 120.1 no
C13 . C12 . H121 . 120.1 no
C12 . C13 . C14 . 118.7(4) yes
C12 . C13 . H131 . 120.7 no
C14 . C13 . H131 . 120.6 no
C13 . C14 . C15 . 119.5(3) yes
C13 . C14 . H141 . 120.2 no
C15 . C14 . H141 . 120.2 no
C14 . C15 . N3 . 122.1(3) yes
C14 . C15 . H151 . 118.9 no
N3 . C15 . H151 . 118.9 no
N4 . C16 . C17 . 122.1(3) yes
N4 . C16 . H161 . 118.9 no
C17 . C16 . H161 . 119.0 no
C16 . C17 . C18 . 119.6(3) yes
C16 . C17 . H171 . 120.2 no
C18 . C17 . H171 . 120.2 no
C17 . C18 . C19 . 119.1(3) yes
C17 . C18 . H181 . 120.4 no
C19 . C18 . H181 . 120.5 no
C18 . C19 . C20 . 118.6(3) yes
C18 . C19 . H191 . 120.7 no
C20 . C19 . H191 . 120.7 no
C19 . C20 . N4 . 122.9(3) yes
C19 . C20 . C21 . 124.2(3) yes
N4 . C20 . C21 . 112.9(3) yes
C20 . C21 . N5 . 111.5(3) yes
C20 . C21 . C22 . 127.4(3) yes
N5 . C21 . C22 . 121.0(3) yes
C21 . C22 . C23 . 118.7(3) yes
C21 . C22 . H221 . 120.7 no
C23 . C22 . H221 . 120.6 no
C22 . C23 . C24 . 119.9(3) yes
C22 . C23 . C38 . 118.4(3) yes
C24 . C23 . C38 . 121.7(3) yes
C23 . C24 . C25 . 118.4(3) yes
C23 . C24 . H241 . 120.8 no
C25 . C24 . H241 . 120.8 no
C24 . C25 . N5 . 121.3(3) yes
C24 . C25 . C26 . 127.4(3) yes
N5 . C25 . C26 . 111.2(3) yes
C25 . C26 . N6 . 113.9(3) yes
C25 . C26 . C27 . 124.5(3) yes
N6 . C26 . C27 . 121.6(3) yes
C26 . C27 . C28 . 119.4(3) yes
C26 . C27 . H271 . 120.3 no
C28 . C27 . H271 . 120.3 no
C27 . C28 . C29 . 118.9(3) yes
C27 . C28 . H281 . 120.6 no
C29 . C28 . H281 . 120.6 no
C28 . C29 . C30 . 119.3(3) yes
C28 . C29 . H291 . 120.3 no
C30 . C29 . H291 . 120.3 no
C29 . C30 . N6 . 122.5(3) yes
C29 . C30 . H301 . 118.7 no
N6 . C30 . H301 . 118.7 no
N7 . C31 . C32 . 122.6(4) yes
N7 . C31 . H311 . 118.7 no
C32 . C31 . H311 . 118.7 no
C31 . C32 . C33 . 118.6(4) yes
C31 . C32 . H321 . 120.7 no
C33 . C32 . H321 . 120.7 no
C8 . C33 . C32 . 121.4(3) yes
C8 . C33 . C34 . 119.9(3) yes
C32 . C33 . C34 . 118.7(3) yes
C33 . C34 . C35 . 118.8(4) yes
C33 . C34 . H341 . 120.6 no
C35 . C34 . H341 . 120.6 no
C34 . C35 . N7 . 122.8(4) yes
C34 . C35 . H351 . 118.6 no
N7 . C35 . H351 . 118.6 no
N8 . C36 . C37 . 123.0(3) yes
N8 . C36 . H361 . 118.5 no
C37 . C36 . H361 . 118.5 no
C36 . C37 . C38 . 119.1(3) yes
C36 . C37 . H371 . 120.4 no
C38 . C37 . H371 . 120.4 no
C23 . C38 . C37 . 121.7(3) yes
C23 . C38 . C39 . 120.8(3) yes
C37 . C38 . C39 . 117.5(3) yes
C38 . C39 . C40 . 120.1(3) yes
C38 . C39 . H391 . 120.0 no
C40 . C39 . H391 . 120.0 no
C39 . C40 . N8 . 122.6(3) yes
C39 . C40 . H401 . 118.7 no
N8 . C40 . H401 . 118.7 no
N11 . C41 . C42 . 122.6(3) yes
N11 . C41 . H411 . 118.7 no
C42 . C41 . H411 . 118.7 no
C41 . C42 . C43 . 119.1(3) yes
C41 . C42 . H421 . 120.4 no
C43 . C42 . H421 . 120.4 no
C42 . C43 . C44 . 119.0(3) yes
C42 . C43 . H431 . 120.5 no
C44 . C43 . H431 . 120.5 no
C43 . C44 . C45 . 119.0(3) yes
C43 . C44 . H441 . 120.5 no
C45 . C44 . H441 . 120.5 no
C44 . C45 . N11 . 122.0(3) yes
C44 . C45 . C46 . 125.0(3) yes
N11 . C45 . C46 . 113.0(3) yes
C45 . C46 . N12 . 111.7(3) yes
C45 . C46 . C47 . 127.3(3) yes
N12 . C46 . C47 . 120.9(3) yes
C46 . C47 . C48 . 118.8(3) yes
C46 . C47 . H471 . 120.6 no
C48 . C47 . H471 . 120.6 no
C47 . C48 . C49 . 119.6(3) yes
C47 . C48 . C73 . 121.2(3) yes
C49 . C48 . C73 . 119.1(3) yes
C48 . C49 . C50 . 118.8(3) yes
C48 . C49 . H491 . 120.6 no
C50 . C49 . H491 . 120.6 no
C49 . C50 . N12 . 120.7(3) yes
C49 . C50 . C51 . 126.8(3) yes
N12 . C50 . C51 . 112.2(3) yes
C50 . C51 . N13 . 112.6(3) yes
C50 . C51 . C52 . 124.9(3) yes
N13 . C51 . C52 . 122.3(3) yes
C51 . C52 . C53 . 118.7(3) yes
C51 . C52 . H521 . 120.6 no
C53 . C52 . H521 . 120.6 no
C52 . C53 . C54 . 119.2(3) yes
C52 . C53 . H531 . 120.4 no
C54 . C53 . H531 . 120.4 no
C53 . C54 . C55 . 119.5(3) yes
C53 . C54 . H541 . 120.2 no
C55 . C54 . H541 . 120.2 no
C54 . C55 . N13 . 122.6(3) yes
C54 . C55 . H551 . 118.7 no
N13 . C55 . H551 . 118.7 no
N14 . C56 . C57 . 122.5(3) yes
N14 . C56 . H561 . 118.8 no
C57 . C56 . H561 . 118.7 no
C56 . C57 . C58 . 119.5(3) yes
C56 . C57 . H571 . 120.2 no
C58 . C57 . H571 . 120.2 no
C57 . C58 . C59 . 118.9(3) yes
C57 . C58 . H581 . 120.5 no
C59 . C58 . H581 . 120.6 no
C58 . C59 . C60 . 119.3(3) yes
C58 . C59 . H591 . 120.3 no
C60 . C59 . H591 . 120.3 no
C59 . C60 . N14 . 122.2(3) yes
C59 . C60 . C61 . 124.9(3) yes
N14 . C60 . C61 . 112.9(3) yes
C60 . C61 . N15 . 111.4(3) yes
C60 . C61 . C62 . 127.1(3) yes
N15 . C61 . C62 . 121.3(3) yes
C61 . C62 . C63 . 118.7(3) yes
C61 . C62 . H621 . 120.7 no
C63 . C62 . H621 . 120.7 no
C62 . C63 . C64 . 119.5(3) yes
C62 . C63 . C78 . 119.5(3) yes
C64 . C63 . C78 . 120.8(3) yes
C63 . C64 . C65 . 118.9(3) yes
C63 . C64 . H641 . 120.5 no
C65 . C64 . H641 . 120.5 no
C64 . C65 . N15 . 120.7(3) yes
C64 . C65 . C66 . 127.4(3) yes
N15 . C65 . C66 . 111.8(3) yes
C65 . C66 . N16 . 113.4(3) yes
C65 . C66 . C67 . 124.4(3) yes
N16 . C66 . C67 . 122.3(3) yes
C66 . C67 . C68 . 118.6(3) yes
C66 . C67 . H671 . 120.7 no
C68 . C67 . H671 . 120.7 no
C67 . C68 . C69 . 119.4(3) yes
C67 . C68 . H681 . 120.3 no
C69 . C68 . H681 . 120.3 no
C68 . C69 . C70 . 118.8(3) yes
C68 . C69 . H691 . 120.6 no
C70 . C69 . H691 . 120.6 no
C69 . C70 . N16 . 122.9(3) yes
C69 . C70 . H701 . 118.5 no
N16 . C70 . H701 . 118.5 no
N17 . C71 . C72 . 123.3(3) yes
N17 . C71 . H711 . 118.4 no
C72 . C71 . H711 . 118.4 no
C71 . C72 . C73 . 119.0(3) yes
C71 . C72 . H721 . 120.5 no
C73 . C72 . H721 . 120.5 no
C48 . C73 . C72 . 120.7(3) yes
C48 . C73 . C74 . 121.7(3) yes
C72 . C73 . C74 . 117.6(3) yes
C73 . C74 . C75 . 119.6(3) yes
C73 . C74 . H741 . 120.2 no
C75 . C74 . H741 . 120.2 no
C74 . C75 . N17 . 122.7(3) yes
C74 . C75 . H751 . 118.7 no
N17 . C75 . H751 . 118.7 no
N18 . C76 . C77 . 122.4(4) yes
N18 . C76 . H761 . 118.8 no
C77 . C76 . H761 . 118.8 no
C76 . C77 . C78 . 119.9(4) yes
C76 . C77 . H771 . 120.0 no
C78 . C77 . H771 . 120.0 no
C63 . C78 . C77 . 121.2(3) yes
C63 . C78 . C79 . 121.0(3) yes
C77 . C78 . C79 . 117.6(3) yes
C78 . C79 . C80 . 119.1(3) yes
C78 . C79 . H791 . 120.5 no
C80 . C79 . H791 . 120.4 no
C79 . C80 . N18 . 123.5(3) yes
C79 . C80 . H801 . 118.2 no
N18 . C80 . H801 . 118.2 no
N9 . O1 . Cu1 . 112.2(3) yes
N9 . O2 . Cu1 . 77.1(2) yes
N10 . O4 . Cu1 . 112.9(3) yes
N10 . O5 . Cu1 . 74.9(3) yes
N20 . O8 . Cu2 . 110.8(2) yes
N20 . O9 . Cu2 . 78.2(2) yes
N19 . O11 . Cu2 . 114.6(3) yes
N19 . O12 . Cu2 . 76.1(3) yes
O21 . N23 . O22 . 119.0(3) yes
O21 . N23 . O23 . 121.1(3) yes
O22 . N23 . O23 . 119.8(4) yes
O24 . N24 . O25 . 121.2(5) yes
O24 . N24 . O26 . 119.6(4) yes
O25 . N24 . O26 . 119.2(5) yes
O27 . N25 . O28 . 111.3(10) yes
O27 . N25 . O29 . 118.8(12) yes
O28 . N25 . O29 . 129.6(11) yes
C82 . C81 . H811 . 109.4 no
C82 . C81 . H812 . 109.5 no
H811 . C81 . H812 . 109.5 no
C82 . C81 . H813 . 109.4 no
H811 . C81 . H813 . 109.5 no
H812 . C81 . H813 . 109.5 no
C81 . C82 . N21 . 161.2(10) yes
C84 . C83 . H831 . 109.5 no
C84 . C83 . H832 . 109.4 no
H831 . C83 . H832 . 109.5 no
C84 . C83 . H833 . 109.4 no
H831 . C83 . H833 . 109.5 no
H832 . C83 . H833 . 109.5 no
C83 . C84 . N22 . 176.3(7) yes
O30 . N26 . O31 . 105.1(7) yes
O30 . N26 . O32 . 126.2(7) yes
O31 . N26 . O32 . 128.7(7) yes
N26 . O30 . N27 . 72.7(6) yes
N26 . O31 . N27 . 71.7(6) yes
O31 . N27 . O30 . 109.0(8) yes
O31 . N27 . O33 . 127.4(10) yes
O30 . N27 . O33 . 121.1(10) yes
O35 . N28 . O36 . 117.5(10) yes
O35 . N28 . O37 . 114.7(9) yes
O36 . N28 . O37 . 127.5(12) yes
C86 . C85 . H851 . 109.5 no
C86 . C85 . H852 . 109.4 no
H851 . C85 . H852 . 109.5 no
C86 . C85 . H853 . 109.5 no
H851 . C85 . H853 . 109.5 no
H852 . C85 . H853 . 109.5 no
C85 . C86 . N29 . 174.4(13) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Cu1 . N7 . 2.021(3) yes
Cu1 . N18 . 2.013(3) yes
Cu1 . O1 . 1.994(3) yes
Cu1 . O2 . 2.747(3) yes
Cu1 . O4 . 1.966(3) yes
Cu1 . O5 . 2.705(4) yes
Cu1 . O7 . 2.250(3) yes
Cu2 . N17 1_564 2.020(3) yes
Cu2 . N8 . 2.015(3) yes
Cu2 . O8 . 2.012(3) yes
Cu2 . O9 . 2.720(3) yes
Cu2 . O11 . 1.987(3) yes
Cu2 . O12 . 2.715(4) yes
Cu2 . O14 . 2.204(3) yes
Fe1 . N1 . 1.973(3) yes
Fe1 . N2 . 1.886(3) yes
Fe1 . N3 . 1.973(3) yes
Fe1 . N4 . 1.983(3) yes
Fe1 . N5 . 1.886(3) yes
Fe1 . N6 . 1.977(3) yes
Fe2 . N11 . 1.970(3) yes
Fe2 . N12 . 1.882(2) yes
Fe2 . N13 . 1.974(3) yes
Fe2 . N14 . 1.974(3) yes
Fe2 . N15 . 1.879(2) yes
Fe2 . N16 . 1.974(3) yes
N1 . C1 . 1.348(4) yes
N1 . C5 . 1.369(4) yes
N2 . C6 . 1.353(4) yes
N2 . C10 . 1.342(4) yes
N3 . C11 . 1.376(4) yes
N3 . C15 . 1.350(4) yes
N4 . C16 . 1.350(4) yes
N4 . C20 . 1.366(4) yes
N5 . C21 . 1.351(4) yes
N5 . C25 . 1.354(4) yes
N6 . C26 . 1.373(4) yes
N6 . C30 . 1.342(4) yes
N7 . C31 . 1.341(5) yes
N7 . C35 . 1.340(5) yes
N8 . C36 . 1.347(4) yes
N8 . C40 . 1.359(5) yes
N9 . O1 . 1.284(5) yes
N9 . O2 . 1.241(5) yes
N9 . O3 . 1.240(5) yes
N10 . O4 . 1.203(5) yes
N10 . O5 . 1.284(6) yes
N10 . O6 . 1.243(5) yes
N11 . C41 . 1.357(4) yes
N11 . C45 . 1.365(4) yes
N12 . C46 . 1.348(4) yes
N12 . C50 . 1.344(4) yes
N13 . C51 . 1.370(4) yes
N13 . C55 . 1.351(4) yes
N14 . C56 . 1.349(4) yes
N14 . C60 . 1.377(4) yes
N15 . C61 . 1.348(4) yes
N15 . C65 . 1.353(4) yes
N16 . C66 . 1.366(4) yes
N16 . C70 . 1.345(4) yes
N17 . C71 . 1.341(5) yes
N17 . C75 . 1.338(5) yes
N18 . C76 . 1.351(5) yes
N18 . C80 . 1.335(5) yes
N19 . O11 . 1.180(5) yes
N19 . O12 . 1.247(5) yes
N19 . O13 . 1.265(5) yes
N20 . O8 . 1.290(4) yes
N20 . O9 . 1.236(4) yes
N20 . O10 . 1.237(4) yes
C1 . C2 . 1.384(6) yes
C1 . H11 . 0.960 no
C2 . C3 . 1.388(5) yes
C2 . H21 . 0.960 no
C3 . C4 . 1.381(5) yes
C3 . H31 . 0.960 no
C4 . C5 . 1.390(5) yes
C4 . H41 . 0.960 no
C5 . C6 . 1.470(5) yes
C6 . C7 . 1.389(4) yes
C7 . C8 . 1.398(5) yes
C7 . H71 . 0.960 no
C8 . C9 . 1.391(5) yes
C8 . C33 . 1.491(4) yes
C9 . C10 . 1.389(4) yes
C9 . H91 . 0.960 no
C10 . C11 . 1.469(5) yes
C11 . C12 . 1.376(5) yes
C12 . C13 . 1.389(6) yes
C12 . H121 . 0.960 no
C13 . C14 . 1.384(5) yes
C13 . H131 . 0.960 no
C14 . C15 . 1.393(5) yes
C14 . H141 . 0.960 no
C15 . H151 . 0.960 no
C16 . C17 . 1.384(5) yes
C16 . H161 . 0.960 no
C17 . C18 . 1.390(5) yes
C17 . H171 . 0.960 no
C18 . C19 . 1.380(5) yes
C18 . H181 . 0.960 no
C19 . C20 . 1.386(4) yes
C19 . H191 . 0.960 no
C20 . C21 . 1.476(4) yes
C21 . C22 . 1.391(4) yes
C22 . C23 . 1.399(5) yes
C22 . H221 . 0.960 no
C23 . C24 . 1.397(4) yes
C23 . C38 . 1.483(4) yes
C24 . C25 . 1.389(4) yes
C24 . H241 . 0.960 no
C25 . C26 . 1.469(4) yes
C26 . C27 . 1.384(4) yes
C27 . C28 . 1.386(5) yes
C27 . H271 . 0.960 no
C28 . C29 . 1.386(5) yes
C28 . H281 . 0.960 no
C29 . C30 . 1.383(5) yes
C29 . H291 . 0.960 no
C30 . H301 . 0.960 no
C31 . C32 . 1.403(5) yes
C31 . H311 . 0.960 no
C32 . C33 . 1.391(6) yes
C32 . H321 . 0.960 no
C33 . C34 . 1.399(5) yes
C34 . C35 . 1.392(5) yes
C34 . H341 . 0.960 no
C35 . H351 . 0.960 no
C36 . C37 . 1.390(4) yes
C36 . H361 . 0.960 no
C37 . C38 . 1.407(5) yes
C37 . H371 . 0.960 no
C38 . C39 . 1.393(5) yes
C39 . C40 . 1.380(4) yes
C39 . H391 . 0.960 no
C40 . H401 . 0.960 no
C41 . C42 . 1.378(5) yes
C41 . H411 . 0.960 no
C42 . C43 . 1.395(5) yes
C42 . H421 . 0.960 no
C43 . C44 . 1.394(5) yes
C43 . H431 . 0.960 no
C44 . C45 . 1.391(5) yes
C44 . H441 . 0.960 no
C45 . C46 . 1.476(4) yes
C46 . C47 . 1.392(4) yes
C47 . C48 . 1.397(5) yes
C47 . H471 . 0.960 no
C48 . C49 . 1.392(5) yes
C48 . C73 . 1.486(4) yes
C49 . C50 . 1.402(4) yes
C49 . H491 . 0.960 no
C50 . C51 . 1.467(5) yes
C51 . C52 . 1.388(5) yes
C52 . C53 . 1.382(5) yes
C52 . H521 . 0.960 no
C53 . C54 . 1.388(5) yes
C53 . H531 . 0.960 no
C54 . C55 . 1.373(5) yes
C54 . H541 . 0.960 no
C55 . H551 . 0.960 no
C56 . C57 . 1.384(5) yes
C56 . H561 . 0.960 no
C57 . C58 . 1.384(5) yes
C57 . H571 . 0.960 no
C58 . C59 . 1.385(5) yes
C58 . H581 . 0.960 no
C59 . C60 . 1.379(4) yes
C59 . H591 . 0.960 no
C60 . C61 . 1.475(4) yes
C61 . C62 . 1.388(4) yes
C62 . C63 . 1.398(5) yes
C62 . H621 . 0.960 no
C63 . C64 . 1.402(4) yes
C63 . C78 . 1.489(4) yes
C64 . C65 . 1.390(4) yes
C64 . H641 . 0.960 no
C65 . C66 . 1.466(4) yes
C66 . C67 . 1.389(4) yes
C67 . C68 . 1.388(4) yes
C67 . H671 . 0.960 no
C68 . C69 . 1.391(5) yes
C68 . H681 . 0.960 no
C69 . C70 . 1.381(5) yes
C69 . H691 . 0.960 no
C70 . H701 . 0.960 no
C71 . C72 . 1.383(5) yes
C71 . H711 . 0.960 no
C72 . C73 . 1.405(5) yes
C72 . H721 . 0.960 no
C73 . C74 . 1.386(5) yes
C74 . C75 . 1.394(4) yes
C74 . H741 . 0.960 no
C75 . H751 . 0.960 no
C76 . C77 . 1.376(5) yes
C76 . H761 . 0.960 no
C77 . C78 . 1.397(6) yes
C77 . H771 . 0.960 no
C78 . C79 . 1.382(5) yes
C79 . C80 . 1.386(5) yes
C79 . H791 . 0.960 no
C80 . H801 . 0.960 no
O18 . O19 . 1.200(19) yes
N21 . C82 . 1.141(9) yes
N22 . C84 . 1.147(8) yes
N23 . O21 . 1.265(5) yes
N23 . O22 . 1.214(4) yes
N23 . O23 . 1.246(5) yes
N24 . O24 . 1.237(5) yes
N24 . O25 . 1.228(5) yes
N24 . O26 . 1.224(6) yes
N25 . O29 2_567 1.607(19) yes
N25 . O28 2_567 1.39(2) yes
N25 . O27 2_567 0.908(12) yes
N25 . O27 . 1.293(8) yes
N25 . O28 . 1.296(9) yes
N25 . O29 . 1.288(8) yes
C81 . C82 . 1.527(11) yes
C81 . H811 . 0.960 no
C81 . H812 . 0.960 no
C81 . H813 . 0.960 no
C83 . C84 . 1.492(8) yes
C83 . H831 . 0.960 no
C83 . H832 . 0.960 no
C83 . H833 . 0.960 no
O27 . O29 2_567 1.278(14) yes
O27 . O28 2_567 1.173(14) yes
O28 . O29 2_567 1.491(14) yes
N26 . O30 . 1.313(7) yes
N26 . O31 . 1.327(7) yes
N26 . O32 . 1.339(7) yes
O30 . N27 . 1.277(8) yes
O31 . N27 . 1.296(8) yes
N27 . O33 . 1.289(9) yes
N28 . O35 . 1.263(8) yes
N28 . O36 . 1.262(8) yes
N28 . O37 . 1.275(8) yes
N29 . C86 . 1.168(11) yes
C85 . C86 . 1.503(12) yes
C85 . H851 . 0.960 no
C85 . H852 . 0.960 no
C85 . H853 . 0.960 no
