#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/19/7011913.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_7011913
loop_
_publ_author_name
'Parker, Richard J.'
'Lu, Kevin D.'
'Batten, Stuart R.'
'Moubaraki, Boujemaa'
'Murray, Keith S.'
'Spiccia, Leone'
'Cashion, John D.'
'Rae, A. David'
'Willis, Anthony C.'
_publ_section_title
;
 Synthesis, crystal structures and magnetic properties of linear and
 bent trinuclear complexes formed by hexacyanometallates and copper(ii)
 complexes
;
_journal_issue                   19
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              3723
_journal_paper_doi               10.1039/b205749m
_journal_year                    2002
_chemical_formula_moiety         'C42 H36 Cu2 Fe N14 +, Cl O4 -, 8(H2 O) '
_chemical_formula_sum            'C42 H52 Cl Cu2 Fe N14 O12'
_chemical_formula_weight         1163.35
_space_group_IT_number           145
_symmetry_cell_setting           trigonal
_symmetry_Int_Tables_number      145
_symmetry_space_group_name_Hall  'P 32'
_symmetry_space_group_name_H-M   'P 32'
_audit_creation_date             2001-08-13
_audit_creation_method           'by teXsan v1.8'
_audit_update_record
;
1997-02-04 - Report on C42 H52 Cl Cu2 Fe  N14 O12
by  David C. R. Hockless
for Richard Parker and Leone Spiccia
2001-08-10 - A. David Rae fixes problems
2001-08-13 - Anthony C. Willis makes up cif
2001-03-13 - passes checkcif tests with minor warnings
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   12.665(2)
_cell_length_b                   12.665
_cell_length_c                   27.860(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      49.7
_cell_measurement_theta_min      45.5
_cell_volume                     3870.1(7)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        'teXsan (MSC, 1992-1997)'
_computing_publication_material  'teXsan (MSC, 1992-1997)'
_computing_structure_refinement  RAELS00
_computing_structure_solution
;
SIR92 (Altomare, et. al. 1994)
;
_diffrn_ambient_temperature      296.2
_diffrn_measurement_device_details
;
Rigaku AFC6R diffractometer with extended arm and
evacuated collimator and beam tunnel.
Data cannot be collected beyond ψ 60 deg in this configuration.
;
_diffrn_measurement_device_type  'Rigaku AFC6R'
_diffrn_measurement_method       ω-2θ
_diffrn_orient_matrix_UB_11      -0.04105
_diffrn_orient_matrix_UB_12      -0.04223
_diffrn_orient_matrix_UB_13      -0.03049
_diffrn_orient_matrix_UB_21      0.07519
_diffrn_orient_matrix_UB_22      -0.00130
_diffrn_orient_matrix_UB_23      -0.00997
_diffrn_orient_matrix_UB_31      -0.03120
_diffrn_orient_matrix_UB_32      -0.08079
_diffrn_orient_matrix_UB_33      0.01610
_diffrn_radiation_detector       'scintillation counter'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rigaku rotating anode'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.04747
_diffrn_reflns_av_sigmaI/netI    0.060
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            6212
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         60.05
_diffrn_reflns_theta_min         0.00
_diffrn_standards_decay_%        -0.94
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    4.269
_exptl_absorpt_correction_T_max  .426
_exptl_absorpt_correction_T_min  .309
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details
;
ψ scans (North,Phillips & Matthews, 1968)
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.497
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1797.00
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.56
_refine_diff_density_min         -0.54
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.35
_refine_ls_goodness_of_fit_ref   1.41
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     260
_refine_ls_number_reflns         3290
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.057
_refine_ls_R_factor_gt           0.044
_refine_ls_shift/su_max          0.2
_refine_ls_shift/su_mean         0.03
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[σ²(Fo) + 0.0009|Fo|²]'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.063
_refine_ls_wR_factor_ref         0.061
_reflns_number_gt                3183
_reflns_number_total             3845
_reflns_threshold_expression     I>3.00σ(I)
_cod_data_source_file            b205749m.txt
_cod_data_source_block           PAR2
_cod_original_cell_volume        3870(1)
_cod_original_sg_symbol_H-M      'P 32       '
_cod_original_formula_sum        'C42 H52 Cl Cu2 Fe N14 O12 '
_cod_database_code               7011913
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -y,x-y,2/3+z
3 -x+y,-x,1/3+z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
_atom_site_refinement_flags
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_calc_attached_atom
CU1 0.3487(1) 0.3311(1) 0.6782(1) 1.0 0.0263(2) . Uani d ?
CU2 0.3744(1) 0.3591(1) 0.3217(1) 1.0 0.0263(2) . Uani d ?
FE1 0.3514(1) 0.3272(1) 0.5000 1.0 0.023(1) . Uani d ?
C101 0.3324(6) 0.3255(6) 0.5685(2) 1.0 0.026(1) . Uani d ?
N11 0.3296(6) 0.3238(6) 0.6092(2) 1.0 0.033(1) . Uani d ?
C201 0.3689(6) 0.3288(6) 0.4314(2) 1.0 0.026(1) . Uani d ?
N21 0.3748(6) 0.3355(6) 0.3903(2) 1.0 0.033(1) . Uani d ?
C301 0.3112(7) 0.4561(7) 0.4906(3) 1.0 0.032(1) . Uani d ?
N31 0.2897(8) 0.5315(7) 0.4833(3) 1.0 0.053(2) . Uani d ?
C401 0.3886(7) 0.1977(7) 0.5115(3) 1.0 0.032(1) . Uani d ?
N41 0.4088(8) 0.1227(7) 0.5208(3) 1.0 0.053(2) . Uani d ?
C501 0.1809(7) 0.2080(7) 0.4918(3) 1.0 0.031(1) . Uani d ?
N51 0.0798(7) 0.1385(7) 0.4858(3) 1.0 0.056(2) . Uani d ?
C601 0.5212(7) 0.4458(6) 0.5063(3) 1.0 0.031(1) . Uani d ?
N61 0.6233(7) 0.5187(7) 0.5097(3) 1.0 0.056(2) . Uani d ?
N15 0.3687(5) 0.3437(5) 0.7501(2) 1.0 0.030(1) . Uani d ?
N12 0.3354(4) 0.1613(3) 0.6903(1) 1.0 0.029(1) . Uani d ?
C102 0.3493(4) 0.0903(4) 0.6586(2) 1.0 0.032(1) . Uani d ?
C103 0.3583(5) -0.0098(4) 0.6726(2) 1.0 0.038(1) . Uani d ?
C104 0.3525(5) -0.0368(4) 0.7210(2) 1.0 0.040(1) . Uani d ?
C105 0.3381(5) 0.0370(4) 0.7537(2) 1.0 0.038(1) . Uani d ?
C106 0.3299(3) 0.1350(4) 0.7372(2) 1.0 0.032(1) . Uani d ?
C107 0.3141(6) 0.2205(5) 0.7698(2) 1.0 0.033(1) . Uani d ?
N13 0.5274(3) 0.4750(3) 0.6785(2) 1.0 0.030(1) . Uani d ?
C108 0.5823(4) 0.5533(4) 0.6426(2) 1.0 0.034(1) . Uani d ?
C109 0.6816(4) 0.6683(4) 0.6501(2) 1.0 0.043(1) . Uani d ?
C110 0.7249(5) 0.7027(4) 0.6964(2) 1.0 0.046(1) . Uani d ?
C111 0.6678(4) 0.6213(4) 0.7335(2) 1.0 0.042(1) . Uani d ?
C112 0.5696(3) 0.5086(4) 0.7233(2) 1.0 0.033(1) . Uani d ?
C113 0.5013(5) 0.4138(5) 0.7611(2) 1.0 0.034(1) . Uani d ?
N14 0.1994(3) 0.3462(4) 0.6942(1) 1.0 0.029(1) . Uani d ?
C114 0.1022(4) 0.3143(5) 0.6665(2) 1.0 0.032(1) . Uani d ?
C115 -0.0007(4) 0.3143(5) 0.6832(2) 1.0 0.039(1) . Uani d ?
C116 -0.0023(4) 0.3486(5) 0.7302(2) 1.0 0.043(1) . Uani d ?
C117 0.0986(5) 0.3816(5) 0.7589(2) 1.0 0.040(1) . Uani d ?
C118 0.1975(4) 0.3794(3) 0.7398(2) 1.0 0.033(1) . Uani d ?
C119 0.3114(5) 0.4136(6) 0.7679(2) 1.0 0.034(1) . Uani d ?
N25 0.3778(5) 0.3839(5) 0.2502(2) 1.0 0.030(1) . Uani d ?
N22 0.3796(4) 0.5279(3) 0.3222(1) 1.0 0.029(1) . Uani d ?
C202 0.3435(5) 0.5742(4) 0.3573(2) 1.0 0.032(1) . Uani d ?
C203 0.3228(5) 0.6703(4) 0.3496(2) 1.0 0.038(1) . Uani d ?
C204 0.3401(5) 0.7195(4) 0.3040(2) 1.0 0.040(1) . Uani d ?
C205 0.3775(5) 0.6713(4) 0.2677(2) 1.0 0.037(1) . Uani d ?
C206 0.3964(3) 0.5758(3) 0.2780(2) 1.0 0.031(1) . Uani d ?
C207 0.4370(5) 0.5170(5) 0.2411(2) 1.0 0.033(1) . Uani d ?
N23 0.1946(3) 0.2285(4) 0.3084(1) 1.0 0.030(1) . Uani d ?
C208 0.1195(4) 0.1430(4) 0.3391(2) 1.0 0.034(1) . Uani d ?
C209 0.0096(4) 0.0448(4) 0.3245(2) 1.0 0.043(1) . Uani d ?
C210 -0.0229(4) 0.0355(4) 0.2767(2) 1.0 0.047(1) . Uani d ?
C211 0.0552(5) 0.1243(5) 0.2450(2) 1.0 0.042(1) . Uani d ?
C212 0.1629(4) 0.2193(4) 0.2620(2) 1.0 0.034(1) . Uani d ?
C213 0.2538(5) 0.3202(5) 0.2305(2) 1.0 0.034(1) . Uani d ?
N24 0.5316(3) 0.3567(4) 0.3082(1) 1.0 0.029(1) . Uani d ?
C214 0.6185(4) 0.3758(5) 0.3397(2) 1.0 0.032(1) . Uani d ?
C215 0.7314(4) 0.3949(5) 0.3255(2) 1.0 0.039(1) . Uani d ?
C216 0.7545(4) 0.3941(6) 0.2770(2) 1.0 0.043(1) . Uani d ?
C217 0.6642(4) 0.3743(5) 0.2444(2) 1.0 0.040(1) . Uani d ?
C218 0.5542(4) 0.3560(3) 0.2611(2) 1.0 0.033(1) . Uani d ?
C219 0.4503(5) 0.3338(6) 0.2287(2) 1.0 0.034(1) . Uani d ?
CL1 0.6802(2) 0.9592(3) 0.5838(1) 1.0 0.061(3) . Uani d ?
O11 0.6965(10) 1.0463(9) 0.5512(4) 1.0 0.107(4) . Uani d ?
O12 0.6443(14) 0.8497(10) 0.5608(4) 1.0 0.161(5) . Uani d ?
O13 0.7818(12) 1.0018(17) 0.6117(4) 1.0 0.184(6) . Uani d ?
O14 0.5779(10) 0.9387(11) 0.6133(4) 1.0 0.118(5) . Uani d ?
O1 0.0035(9) -0.3832(10) 0.4478(4) 1.0 0.108(3) . Uani d ?
O2 -0.0055(13) -0.2281(15) 0.3845(4) 1.0 0.165(5) . Uani d ?
O3 -0.2371(9) -0.5860(10) 0.4462(3) 1.0 0.100(3) . Uani d ?
O4 0.2644(7) 0.7352(7) 0.4644(2) 1.0 0.067(2) . Uani d ?
O5 0.8146(6) 0.7689(5) 0.5196(3) 1.0 0.063(2) . Uani d ?
O6 0.3738(6) -0.1076(5) 0.5440(3) 1.0 0.060(2) . Uani d ?
O7 -0.0770(7) -0.0866(6) 0.4377(3) 1.0 0.074(2) . Uani d ?
O8 -0.0295(8) 0.2585(7) 0.5556(3) 1.0 0.079(2) . Uani d ?
H1C102 0.3535 0.1100 0.6237 1.0 0.034 . Uani d ?
H1C103 0.3687 -0.0618 0.6481 1.0 0.043 . Uani d ?
H1C104 0.3587 -0.1086 0.7321 1.0 0.047 . Uani d ?
H1C105 0.3337 0.0194 0.7889 1.0 0.044 . Uani d ?
H1C107 0.3535 0.2242 0.8014 1.0 0.038 . Uani d ?
H2C107 0.2250 0.1885 0.7748 1.0 0.036 . Uani d ?
H1C108 0.5508 0.5282 0.6092 1.0 0.035 . Uani d ?
H1C109 0.7213 0.7255 0.6226 1.0 0.049 . Uani d ?
H1C110 0.7965 0.7853 0.7029 1.0 0.056 . Uani d ?
H1C111 0.6974 0.6441 0.7672 1.0 0.048 . Uani d ?
H1C113 0.5134 0.4549 0.7929 1.0 0.039 . Uani d ?
H2C113 0.5338 0.3563 0.7624 1.0 0.035 . Uani d ?
H1C114 0.1037 0.2895 0.6325 1.0 0.033 . Uani d ?
H1C115 -0.0724 0.2900 0.6617 1.0 0.044 . Uani d ?
H1C116 -0.0754 0.3495 0.7433 1.0 0.050 . Uani d ?
H1C117 0.0995 0.4068 0.7930 1.0 0.046 . Uani d ?
H1C119 0.2902 0.3946 0.8026 1.0 0.040 . Uani d ?
H2C119 0.3699 0.5028 0.7641 1.0 0.035 . Uani d ?
H1C202 0.3310 0.5384 0.3902 1.0 0.034 . Uani d ?
H1C203 0.2957 0.7035 0.3765 1.0 0.043 . Uani d ?
H1C204 0.3259 0.7890 0.2974 1.0 0.046 . Uani d ?
H1C205 0.3907 0.7053 0.2344 1.0 0.042 . Uani d ?
H1C207 0.5275 0.5539 0.2429 1.0 0.035 . Uani d ?
H2C207 0.4138 0.5311 0.2084 1.0 0.038 . Uani d ?
H1C208 0.1432 0.1499 0.3736 1.0 0.035 . Uani d ?
H1C209 -0.0452 -0.0182 0.3482 1.0 0.049 . Uani d ?
H1C210 -0.1017 -0.0344 0.2651 1.0 0.056 . Uani d ?
H1C211 0.0338 0.1196 0.2102 1.0 0.049 . Uani d ?
H1C213 0.2262 0.3810 0.2260 1.0 0.035 . Uani d ?
H2C213 0.2560 0.2846 0.1988 1.0 0.039 . Uani d ?
H1C214 0.6015 0.3763 0.3747 1.0 0.033 . Uani d ?
H1C215 0.7952 0.4090 0.3499 1.0 0.044 . Uani d ?
H1C216 0.8353 0.4076 0.2657 1.0 0.051 . Uani d ?
H1C217 0.6787 0.3733 0.2092 1.0 0.047 . Uani d ?
H1C219 0.3967 0.2441 0.2237 1.0 0.036 . Uani d ?
H2C219 0.4836 0.3742 0.1970 1.0 0.040 . Uani d ?
H1O1 -0.0070 -0.3297 0.4242 1.0 0.108 . Uani d ?
H2O1 0.0921 -0.3478 0.4553 1.0 0.108 . Uani d ?
H1O2 -0.0323 -0.1746 0.4004 1.0 0.165 . Uani d ?
H2O2 -0.0071 -0.2195 0.3489 1.0 0.165 . Uani d ?
H1O3 -0.1504 -0.5184 0.4452 1.0 0.100 . Uani d ?
H2O3 -0.2865 -0.5597 0.4656 1.0 0.100 . Uani d ?
H1O4 0.2717 0.6611 0.4699 1.0 0.067 . Uani d ?
H2O4 0.3021 0.7929 0.4919 1.0 0.067 . Uani d ?
H1O5 0.7573 0.6799 0.5143 1.0 0.063 . Uani d ?
H2O5 0.7688 0.8072 0.5334 1.0 0.063 . Uani d ?
H1O6 0.3866 -0.0251 0.5360 1.0 0.060 . Uani d ?
H2O6 0.4398 -0.0954 0.5669 1.0 0.060 . Uani d ?
H1O7 -0.0194 -0.0043 0.4512 1.0 0.074 . Uani d ?
H2O7 -0.1204 -0.1449 0.4645 1.0 0.074 . Uani d ?
H1O8 0.0136 0.2287 0.5343 1.0 0.079 . Uani d ?
H2O8 -0.1184 0.1966 0.5566 1.0 0.079 . Uani d ?
loop_
_atom_type_symbol
_atom_type_oxidation_number
_atom_type_number_in_cell
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C 0 126 0.017 0.009
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
H 0 156 0.000 0.000
;International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.2)
;
Cl 0 3 0.348 0.702
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
Cu 0 6 -2.019 0.589
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
Fe 0 3 -1.179 3.204
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
N 0 42 0.029 0.018
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
O 0 36 0.047 0.032
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
? ? ?
? ? ?
? ? ?
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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N11 CU1 N15 178.2(2) . . . yes
N11 CU1 N12 99.6(2) . . . yes
N11 CU1 N13 95.8(2) . . . yes
N11 CU1 N14 97.0(2) . . . yes
N15 CU1 N12 82.2(2) . . . yes
N15 CU1 N13 83.6(2) . . . yes
N15 CU1 N14 82.0(2) . . . yes
N12 CU1 N13 113.1(2) . . . yes
N12 CU1 N14 117.2(2) . . . yes
N13 CU1 N14 124.8(2) . . . yes
N21 CU2 N25 178.6(2) . . . yes
N21 CU2 N22 98.6(2) . . . yes
N21 CU2 N23 98.1(2) . . . yes
N21 CU2 N24 95.9(2) . . . yes
N25 CU2 N22 82.0(2) . . . yes
N25 CU2 N23 82.9(2) . . . yes
N25 CU2 N24 82.7(2) . . . yes
N22 CU2 N23 106.0(2) . . . yes
N22 CU2 N24 118.7(2) . . . yes
N23 CU2 N24 130.2(2) . . . yes
C101 FE1 C201 179.4(3) . . . yes
C101 FE1 C301 93.4(3) . . . yes
C101 FE1 C401 84.8(3) . . . yes
C101 FE1 C501 91.4(3) . . . yes
C101 FE1 C601 90.2(3) . . . yes
C201 FE1 C301 86.2(3) . . . yes
C201 FE1 C401 95.5(3) . . . yes
C201 FE1 C501 88.2(3) . . . yes
C201 FE1 C601 90.2(3) . . . yes
C301 FE1 C401 178.1(3) . . . yes
C301 FE1 C501 88.9(3) . . . yes
C301 FE1 C601 91.0(3) . . . yes
C401 FE1 C501 90.4(3) . . . yes
C401 FE1 C601 89.8(3) . . . yes
C501 FE1 C601 178.4(3) . . . yes
FE1 C101 N11 174.3(7) . . . yes
CU1 N11 C101 172.2(6) . . . yes
FE1 C201 N21 174.4(7) . . . yes
CU2 N21 C201 172.6(6) . . . yes
FE1 C301 N31 177.2(7) . . . yes
FE1 C401 N41 176.0(7) . . . yes
FE1 C501 N51 178.3(7) . . . yes
FE1 C601 N61 178.9(7) . . . yes
CU1 N15 C107 108.4(3) . . . yes
CU1 N15 C113 108.1(3) . . . yes
CU1 N15 C119 107.4(3) . . . yes
C107 N15 C113 110.6(4) . . . yes
C107 N15 C119 113.6(4) . . . yes
C113 N15 C119 108.6(4) . . . yes
CU1 N12 C102 128.0(3) . . . yes
CU1 N12 C106 112.2(3) . . . yes
C102 N12 C106 119.0(3) . . . yes
N12 C102 C103 122.1(3) . . . yes
C102 C103 C104 118.8(3) . . . yes
C103 C104 C105 119.0(3) . . . yes
C104 C105 C106 119.0(3) . . . yes
N12 C106 C105 122.1(3) . . . yes
N12 C106 C107 114.8(3) . . . yes
C105 C106 C107 123.1(3) . . . yes
N15 C107 C106 112.4(3) . . . yes
CU1 N13 C108 125.7(2) . . . yes
CU1 N13 C112 111.6(2) . . . yes
C108 N13 C112 119.0(3) . . . yes
N13 C108 C109 122.1(3) . . . yes
C108 C109 C110 118.8(3) . . . yes
C109 C110 C111 119.0(3) . . . yes
C110 C111 C112 119.0(3) . . . yes
N13 C112 C111 122.1(3) . . . yes
N13 C112 C113 114.8(3) . . . yes
C111 C112 C113 123.1(3) . . . yes
N15 C113 C112 111.2(3) . . . yes
CU1 N14 C114 127.1(3) . . . yes
CU1 N14 C118 113.5(2) . . . yes
C114 N14 C118 119.0(3) . . . yes
N14 C114 C115 122.1(3) . . . yes
C114 C115 C116 118.8(3) . . . yes
C115 C116 C117 119.0(3) . . . yes
C116 C117 C118 119.0(3) . . . yes
N14 C118 C117 122.1(3) . . . yes
N14 C118 C119 114.8(3) . . . yes
C117 C118 C119 123.1(3) . . . yes
N15 C119 C118 109.9(3) . . . yes
CU2 N25 C207 107.7(3) . . . yes
CU2 N25 C213 110.4(3) . . . yes
CU2 N25 C219 107.7(3) . . . yes
C207 N25 C213 110.8(4) . . . yes
C207 N25 C219 110.5(4) . . . yes
C213 N25 C219 109.7(4) . . . yes
CU2 N22 C202 127.4(2) . . . yes
CU2 N22 C206 111.8(2) . . . yes
C202 N22 C206 119.0(3) . . . yes
N22 C202 C203 122.1(3) . . . yes
C202 C203 C204 118.8(3) . . . yes
C203 C204 C205 119.0(3) . . . yes
C204 C205 C206 119.0(3) . . . yes
N22 C206 C205 122.1(3) . . . yes
N22 C206 C207 114.8(3) . . . yes
C205 C206 C207 123.1(3) . . . yes
N25 C207 C206 110.1(3) . . . yes
CU2 N23 C208 126.0(3) . . . yes
CU2 N23 C212 113.8(3) . . . yes
C208 N23 C212 119.0(3) . . . yes
N23 C208 C209 122.1(3) . . . yes
C208 C209 C210 118.8(3) . . . yes
C209 C210 C211 119.0(3) . . . yes
C210 C211 C212 119.0(3) . . . yes
N23 C212 C211 122.1(3) . . . yes
N23 C212 C213 114.8(3) . . . yes
C211 C212 C213 123.1(3) . . . yes
N25 C213 C212 113.9(3) . . . yes
CU2 N24 C214 126.8(3) . . . yes
CU2 N24 C218 113.2(3) . . . yes
C214 N24 C218 119.0(3) . . . yes
N24 C214 C215 122.1(3) . . . yes
C214 C215 C216 118.8(3) . . . yes
C215 C216 C217 119.0(3) . . . yes
C216 C217 C218 119.0(3) . . . yes
N24 C218 C217 122.1(3) . . . yes
N24 C218 C219 114.8(3) . . . yes
C217 C218 C219 123.1(3) . . . yes
N25 C219 C218 110.4(3) . . . yes
O11 CL1 O12 110.1(7) . . . yes
O11 CL1 O13 109.2(9) . . . yes
O11 CL1 O14 106.5(6) . . . yes
O12 CL1 O13 115.7(10) . . . yes
O12 CL1 O14 105.6(8) . . . yes
O13 CL1 O14 109.3(8) . . . yes
C301 N31 O4 173.7(8) . . . no
C401 N41 O6 160.8(7) . . . no
C501 N51 O7 141.6(7) . . . no
C501 N51 O8 97.5(7) . . . no
O7 N51 O8 120.7(3) . . . no
C601 N61 O5 151.0(7) . . . no
C601 N61 O3 104.6(7) . . 1_665 no
O5 N61 O3 100.0(3) . . 1_665 no
CL1 O11 O8 108.7(6) . . 1_665 no
CL1 O12 O5 125.5(9) . . . no
CL1 O13 O2 123.7(8) . . 3_665 no
CL1 O14 O6 105.8(6) . . 1_565 no
O2 O1 O3 103.4(5) . . . no
O2 O1 O4 100.4(4) . . 1_545 no
O3 O1 O4 154.1(5) . . 1_545 no
O13 O2 O1 132.5(6) 2_654 . . no
O13 O2 O7 120.7(5) 2_654 . . no
O1 O2 O7 105.5(5) . . . no
N61 O3 O1 100.4(4) 1_445 . . no
N31 O4 O1 100.3(4) . . 1_565 no
N31 O4 O6 105.0(3) . . 1_565 no
O1 O4 O6 121.2(3) 1_565 . 1_565 no
N61 O5 O12 93.4(4) . . . no
N61 O5 O7 120.3(3) . . 1_665 no
O12 O5 O7 106.5(3) . . 1_665 no
N41 O6 O14 105.6(3) . . 1_545 no
N41 O6 O4 108.6(3) . . 1_545 no
O14 O6 O4 134.6(3) 1_545 . 1_545 no
N51 O7 O5 97.9(3) . . 1_445 no
O2 O7 O5 102.8(4) . . 1_445 no
N51 O8 O11 97.2(3) . . 1_445 no
N51 O8 O11 97.2(3) . . 1_445 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
CU1 N11 1.932(4) . . yes
CU1 N15 2.017(4) . . yes
CU1 N12 2.099(3) . . yes
CU1 N13 2.079(3) . . yes
CU1 N14 2.043(3) . . yes
CU2 N21 1.933(4) . . yes
CU2 N25 2.016(4) . . yes
CU2 N22 2.105(3) . . yes
CU2 N23 2.071(3) . . yes
CU2 N24 2.042(3) . . yes
FE1 C101 1.921(5) . . yes
FE1 C201 1.922(5) . . yes
FE1 C301 1.955(7) . . yes
FE1 C401 1.947(7) . . yes
FE1 C501 1.933(8) . . yes
FE1 C601 1.918(7) . . yes
C101 N11 1.136(7) . . yes
C201 N21 1.149(7) . . yes
C301 N31 1.134(9) . . yes
C401 N41 1.130(9) . . yes
C501 N51 1.147(9) . . yes
C601 N61 1.158(9) . . yes
N15 C107 1.461(7) . . yes
N15 C113 1.486(7) . . yes
N15 C119 1.483(7) . . yes
N12 C102 1.333(4) . . yes
N12 C106 1.342(4) . . yes
C102 C103 1.384(4) . . yes
C103 C104 1.383(5) . . yes
C104 C105 1.382(5) . . yes
C105 C106 1.374(4) . . yes
C106 C107 1.502(4) . . yes
N13 C108 1.333(4) . . yes
N13 C112 1.342(4) . . yes
C108 C109 1.384(4) . . yes
C109 C110 1.383(5) . . yes
C110 C111 1.382(5) . . yes
C111 C112 1.374(4) . . yes
C112 C113 1.502(4) . . yes
N14 C114 1.333(4) . . yes
N14 C118 1.342(4) . . yes
C114 C115 1.384(4) . . yes
C115 C116 1.383(5) . . yes
C116 C117 1.382(5) . . yes
C117 C118 1.374(4) . . yes
C118 C119 1.502(4) . . yes
N25 C207 1.484(7) . . yes
N25 C213 1.466(7) . . yes
N25 C219 1.479(7) . . yes
N22 C202 1.333(4) . . yes
N22 C206 1.342(4) . . yes
C202 C203 1.384(4) . . yes
C203 C204 1.383(5) . . yes
C204 C205 1.382(5) . . yes
C205 C206 1.374(4) . . yes
C206 C207 1.502(4) . . yes
N23 C208 1.333(4) . . yes
N23 C212 1.342(4) . . yes
C208 C209 1.384(4) . . yes
C209 C210 1.383(5) . . yes
C210 C211 1.382(5) . . yes
C211 C212 1.374(4) . . yes
C212 C213 1.502(4) . . yes
N24 C214 1.333(4) . . yes
N24 C218 1.342(4) . . yes
C214 C215 1.384(4) . . yes
C215 C216 1.383(5) . . yes
C216 C217 1.382(5) . . yes
C217 C218 1.374(4) . . yes
C218 C219 1.502(4) . . yes
CL1 O11 1.362(9) . . yes
CL1 O12 1.383(10) . . yes
CL1 O13 1.362(11) . . yes
CL1 O14 1.444(9) . . yes
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
N31 O4 2.805(9) . . yes
N41 O6 2.798(9) . . yes
N51 O7 2.864(10) . . yes
N51 O8 3.180(12) . . yes
N61 O3 3.217(13) . 1_665 yes
N61 O5 2.883(9) . . yes
O11 O8 3.155(13) . 1_665 yes
O12 O5 3.036(15) . . yes
O13 O2 2.957(16) . 3_665 yes
O14 O6 3.041(13) . 1_565 yes
O1 O2 2.684(16) . . yes
O1 O3 2.839(14) . . yes
O1 O4 2.902(13) . 1_545 yes
O2 O7 2.802(15) . . yes
O3 N61 3.217(13) . 1_445 yes
O4 O6 2.836(10) . 1_565 yes
O5 O7 2.816(10) . 1_665 yes
O2 O13 2.957(16) . 2_654 yes
O4 O1 2.902(13) . 1_565 yes
O6 O14 3.041(13) . 1_545 yes
O6 O4 2.836(10) . 1_545 yes
O7 O5 2.816(10) . 1_445 yes
O8 O11 3.155(13) . 1_445 yes
