#------------------------------------------------------------------------------
#$Date: 2020-03-05 02:11:59 +0200 (Thu, 05 Mar 2020) $
#$Revision: 248957 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/31/7703150.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_7703150
loop_
_publ_author_name
'Yang, Hua'
'Meng, Yan-Xia'
'Tian, Hai-Quan'
'Li, Da-Cheng'
'Zeng, Su-Yuan'
'Song, You'
'Dou, Jian-Min'
_publ_section_title
;
 Investigating the effect of lanthanide radius and diamagnetic linkers on
 the framework of metallacrown complexes.
;
_journal_issue                   6
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1955
_journal_page_last               1962
_journal_paper_doi               10.1039/c9dt04383g
_journal_volume                  49
_journal_year                    2020
_chemical_formula_sum            'C20 H38 Cu5 Fe2 Ho N22 Na O21'
_chemical_formula_weight         1540.04
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2017-09-08 deposited with the CCDC.	2020-01-03 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 127.923(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.3041(15)
_cell_length_b                   14.2770(12)
_cell_length_c                   26.341(2)
_cell_measurement_reflns_used    3592
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.767
_cell_measurement_theta_min      2.357
_cell_volume                     5133.4(8)
_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, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0962
_diffrn_reflns_av_sigmaI/netI    0.1246
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            25459
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.36
_exptl_absorpt_coefficient_mu    4.197
_exptl_absorpt_correction_T_max  0.811
_exptl_absorpt_correction_T_min  0.552
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.993
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3020
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.322
_refine_diff_density_min         -0.964
_refine_diff_density_rms         0.156
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     649
_refine_ls_number_reflns         9032
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.124
_refine_ls_R_factor_all          0.0951
_refine_ls_R_factor_gt           0.0480
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0006P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0787
_refine_ls_wR_factor_ref         0.0862
_reflns_number_gt                5473
_reflns_number_total             9032
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c9dt04383g2.cif
_cod_data_source_block           150322a
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7703149--7703156.cif.
;
_cod_original_sg_symbol_H-M      'P2(1)/c  '
_cod_database_code               7703150
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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
Cu1 Cu 0.24287(8) 0.90649(9) 0.65084(5) 0.0301(3) Uani 1 1 d .
Cu2 Cu 0.52151(8) 0.73956(8) 0.80066(5) 0.0285(3) Uani 1 1 d .
Cu3 Cu 0.71572(8) 0.92854(9) 0.97887(5) 0.0299(3) Uani 1 1 d .
Cu4 Cu 0.49487(8) 1.11913(8) 0.97352(5) 0.0297(3) Uani 1 1 d .
Cu5 Cu 0.21330(9) 1.12182(9) 0.76617(5) 0.0342(3) Uani 1 1 d .
Fe1 Fe 0.88505(10) 0.94635(10) 0.87133(6) 0.0333(4) Uani 1 1 d .
Fe2 Fe 0.31324(10) 0.92178(10) 0.48519(6) 0.0329(4) Uani 1 1 d .
Ho1 Ho 0.44508(3) 0.97528(3) 0.82998(2) 0.02203(12) Uani 1 1 d .
Na1 Na 1.0814(3) 1.2772(3) 0.93295(17) 0.0418(11) Uani 1 1 d D
O1 O 0.4224(4) 0.6836(4) 0.7149(3) 0.0279(16) Uani 1 1 d .
O2 O 0.4273(4) 0.8391(4) 0.7711(3) 0.0234(15) Uani 1 1 d .
O3 O 0.7660(4) 0.8008(4) 0.9795(3) 0.0331(17) Uani 1 1 d .
O4 O 0.5919(4) 0.8822(4) 0.9016(3) 0.0261(15) Uani 1 1 d .
O5 O 0.6308(4) 1.1180(5) 1.0504(3) 0.0307(16) Uani 1 1 d .
O6 O 0.5360(4) 1.0241(5) 0.9417(3) 0.0313(16) Uani 1 1 d .
O7 O 0.2181(5) 1.1942(5) 0.8310(3) 0.0416(19) Uani 1 1 d .
O8 O 0.3325(4) 1.0637(4) 0.8390(3) 0.0291(16) Uani 1 1 d .
O9 O 0.1327(4) 0.9952(5) 0.6031(3) 0.0324(17) Uani 1 1 d .
O10 O 0.2953(4) 0.9934(4) 0.7236(3) 0.0271(16) Uani 1 1 d .
O11 O 1.0371(6) 0.8439(6) 0.9763(4) 0.081(3) Uani 1 1 d .
O12 O 0.2961(7) 0.8951(8) 0.3738(4) 0.112(4) Uani 1 1 d .
O13 O 0.5244(4) 0.9988(4) 0.7812(3) 0.0380(18) Uani 1 1 d .
H13B H 0.5689 1.0397 0.8036 0.046 Uiso 1 1 d R
H13C H 0.4819 1.0232 0.7446 0.046 Uiso 1 1 d R
O14 O 0.4750(5) 1.1367(5) 0.8286(3) 0.045(2) Uani 1 1 d .
H14B H 0.5156 1.1456 0.8211 0.054 Uiso 1 1 d R
H14C H 0.4958 1.1632 0.8638 0.054 Uiso 1 1 d R
O15 O 0.3681(4) 0.8572(4) 0.8474(3) 0.0384(18) Uani 1 1 d .
H15B H 0.3755 0.8675 0.8819 0.046 Uiso 1 1 d R
H15C H 0.3921 0.8038 0.8500 0.046 Uiso 1 1 d R
O16 O 0.4296(5) 0.6778(5) 0.8409(3) 0.055(2) Uani 1 1 d .
H16C H 0.3841 0.6429 0.8112 0.067 Uiso 1 1 d R
H16D H 0.4602 0.6478 0.8762 0.067 Uiso 1 1 d R
O17 O -0.0135(7) 0.0336(7) 0.2887(4) 0.114(4) Uani 1 1 d .
H17C H 0.0008 0.0469 0.2639 0.136 Uiso 1 1 d R
H17D H 0.0354 0.0471 0.3270 0.136 Uiso 1 1 d R
O18 O 0.8826(12) 0.3289(10) 0.8093(10) 0.279(11) Uani 1 1 d .
H18C H 0.8731 0.3635 0.8312 0.335 Uiso 1 1 d R
H18D H 0.9123 0.3613 0.7989 0.335 Uiso 1 1 d R
O19 O 0.4537(5) 0.1359(6) 0.2853(3) 0.068(2) Uani 1 1 d .
H19C H 0.4961 0.1557 0.2814 0.082 Uiso 1 1 d R
H19D H 0.4013 0.1674 0.2605 0.082 Uiso 1 1 d R
O20 O 1.0781(5) 1.2055(6) 0.8473(3) 0.075(3) Uani 1 1 d D
H20B H 1.0680 1.1469 0.8458 0.090 Uiso 1 1 d RD
H20C H 1.1313 1.2146 0.8529 0.090 Uiso 1 1 d RD
O21 O 1.0345(5) 1.3801(5) 0.9849(3) 0.048(2) Uani 1 1 d .
H21B H 0.9939 1.4220 0.9593 0.058 Uiso 1 1 d R
H21C H 1.0843 1.4058 1.0184 0.058 Uiso 1 1 d R
C1 C 0.2632(7) 0.7218(7) 0.6145(4) 0.037(3) Uani 1 1 d .
H1A H 0.2850 0.7198 0.5883 0.044 Uiso 1 1 calc R
H1B H 0.2357 0.6611 0.6119 0.044 Uiso 1 1 calc R
C2 C 0.3485(7) 0.7420(7) 0.6830(4) 0.025(2) Uani 1 1 d .
C3 C 0.7225(7) 0.6795(7) 0.9009(4) 0.035(3) Uani 1 1 d .
H3A H 0.7810 0.6895 0.9043 0.042 Uiso 1 1 calc R
H3B H 0.7349 0.6276 0.9288 0.042 Uiso 1 1 calc R
C4 C 0.7007(7) 0.7672(7) 0.9228(4) 0.026(2) Uani 1 1 d .
C5 C 0.7863(7) 1.0454(7) 1.0897(4) 0.037(3) Uani 1 1 d .
H5A H 0.8204 1.1046 1.0995 0.045 Uiso 1 1 calc R
H5B H 0.7990 1.0224 1.1289 0.045 Uiso 1 1 calc R
C6 C 0.6789(7) 1.0608(7) 1.0399(4) 0.027(2) Uani 1 1 d .
C7 C 0.3390(7) 1.2407(7) 0.9434(4) 0.036(3) Uani 1 1 d .
H7A H 0.3421 1.3057 0.9340 0.044 Uiso 1 1 calc R
H7B H 0.2924 1.2360 0.9524 0.044 Uiso 1 1 calc R
C8 C 0.3047(7) 1.1790(7) 0.8847(5) 0.031(3) Uani 1 1 d .
C9 C 0.0556(7) 1.1104(7) 0.6282(4) 0.036(3) Uani 1 1 d .
H9A H 0.0479 1.1606 0.6006 0.043 Uiso 1 1 calc R
H9B H -0.0049 1.0747 0.6049 0.043 Uiso 1 1 calc R
C10 C 0.1398(7) 1.0476(6) 0.6469(5) 0.026(2) Uani 1 1 d .
C11 C 0.8170(7) 0.9715(7) 0.9093(5) 0.039(3) Uani 1 1 d .
C12 C 0.9490(8) 1.0669(8) 0.9032(5) 0.038(3) Uani 1 1 d .
C13 C 0.9368(7) 0.9328(8) 0.8239(5) 0.043(3) Uani 1 1 d .
C14 C 0.7786(8) 1.0195(9) 0.7966(5) 0.042(3) Uani 1 1 d .
C15 C 0.8008(8) 0.8404(8) 0.8239(5) 0.044(3) Uani 1 1 d .
C16 C 0.3200(7) 0.9429(7) 0.5615(5) 0.039(3) Uani 1 1 d .
C17 C 0.4128(8) 1.0196(8) 0.5205(5) 0.039(3) Uani 1 1 d .
C18 C 0.2124(8) 1.0201(8) 0.4469(5) 0.042(3) Uani 1 1 d .
C19 C 0.2125(8) 0.8291(8) 0.4609(5) 0.041(3) Uani 1 1 d .
C20 C 0.4138(8) 0.8270(8) 0.5394(5) 0.040(3) Uani 1 1 d .
N1 N 0.1877(5) 0.7947(5) 0.5900(3) 0.033(2) Uani 1 1 d .
H1C H 0.1361 0.7711 0.5861 0.039 Uiso 1 1 calc R
H1D H 0.1668 0.8134 0.5507 0.039 Uiso 1 1 calc R
N2 N 0.3450(5) 0.8190(5) 0.7073(3) 0.0252(19) Uani 1 1 d .
N3 N 0.6374(5) 0.6553(6) 0.8320(3) 0.037(2) Uani 1 1 d .
H3C H 0.6203 0.5951 0.8296 0.044 Uiso 1 1 calc R
H3D H 0.6556 0.6628 0.8067 0.044 Uiso 1 1 calc R
N4 N 0.6140(6) 0.8026(5) 0.8809(3) 0.027(2) Uani 1 1 d .
N5 N 0.8242(5) 0.9772(6) 1.0673(3) 0.045(2) Uani 1 1 d .
H5D H 0.8645 1.0094 1.0630 0.054 Uiso 1 1 d R
H5C H 0.8610 0.9316 1.0961 0.054 Uiso 1 1 d R
N6 N 0.6386(5) 1.0150(6) 0.9871(3) 0.0264(19) Uani 1 1 d .
N7 N 0.4371(5) 1.2095(5) 1.0005(3) 0.029(2) Uani 1 1 d .
H7C H 0.4317 1.1817 1.0288 0.035 Uiso 1 1 calc R
H7D H 0.4768 1.2595 1.0198 0.035 Uiso 1 1 calc R
N8 N 0.3658(5) 1.1149(5) 0.8953(3) 0.026(2) Uani 1 1 d .
N9 N 0.0772(5) 1.1502(6) 0.6882(3) 0.041(2) Uani 1 1 d .
H9C H 0.0344 1.1265 0.6936 0.049 Uiso 1 1 calc R
H9D H 0.0688 1.2127 0.6839 0.049 Uiso 1 1 calc R
N10 N 0.2176(6) 1.0517(5) 0.7069(3) 0.029(2) Uani 1 1 d .
N11 N 0.7786(6) 0.9834(6) 0.9306(4) 0.042(2) Uani 1 1 d .
N12 N 0.9751(6) 0.8855(7) 0.9338(4) 0.045(2) Uani 1 1 d .
N13 N 0.9838(7) 1.1402(7) 0.9209(4) 0.052(3) Uani 1 1 d .
N14 N 0.9689(7) 0.9218(8) 0.7964(4) 0.075(4) Uani 1 1 d .
N15 N 0.7191(8) 1.0668(8) 0.7558(5) 0.080(4) Uani 1 1 d .
N16 N 0.7517(7) 0.7775(7) 0.7939(5) 0.065(3) Uani 1 1 d .
N17 N 0.3236(7) 0.9548(6) 0.6062(4) 0.055(3) Uani 1 1 d .
N18 N 0.4730(7) 0.7717(7) 0.5725(4) 0.054(3) Uani 1 1 d .
N19 N 0.4685(7) 1.0794(7) 0.5403(4) 0.050(3) Uani 1 1 d .
N20 N 0.3041(6) 0.9047(7) 0.4202(4) 0.051(3) Uani 1 1 d .
N21 N 0.1581(7) 1.0798(7) 0.4264(4) 0.058(3) Uani 1 1 d .
N22 N 0.1547(7) 0.7738(7) 0.4475(5) 0.060(3) Uani 1 1 d .
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'
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 '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'
Ho Ho -0.2175 4.6783 '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
N2 Cu1 O9 170.3(3) . .
N2 Cu1 O10 90.1(3) . .
O9 Cu1 O10 84.4(2) . .
N2 Cu1 N1 82.1(3) . .
O9 Cu1 N1 101.6(3) . .
O10 Cu1 N1 166.0(3) . .
N2 Cu1 N17 91.7(3) . .
O9 Cu1 N17 97.4(3) . .
O10 Cu1 N17 103.6(3) . .
N1 Cu1 N17 88.4(3) . .
N4 Cu2 O2 91.4(3) . .
N4 Cu2 O1 175.8(3) . .
O2 Cu2 O1 85.0(2) . .
N4 Cu2 N3 83.3(3) . .
O2 Cu2 N3 168.4(3) . .
O1 Cu2 N3 99.9(3) . .
N6 Cu3 O4 86.7(3) . .
N6 Cu3 N5 82.3(3) . .
O4 Cu3 N5 165.5(3) . .
N6 Cu3 O3 154.8(3) . .
O4 Cu3 O3 83.9(3) . .
N5 Cu3 O3 102.2(3) . .
N6 Cu3 N11 116.6(3) . .
O4 Cu3 N11 97.5(3) . .
N5 Cu3 N11 95.9(3) . .
O3 Cu3 N11 87.9(3) . .
N8 Cu4 O5 175.4(3) . .
N8 Cu4 O6 90.5(3) . .
O5 Cu4 O6 85.1(2) . .
N8 Cu4 N7 83.9(3) . .
O5 Cu4 N7 100.6(3) . .
O6 Cu4 N7 173.3(3) . .
N10 Cu5 O8 91.9(3) . .
N10 Cu5 O7 176.3(3) . .
O8 Cu5 O7 85.0(2) . .
N10 Cu5 N9 83.0(3) . .
O8 Cu5 N9 165.9(3) . .
O7 Cu5 N9 100.4(3) . .
N12 Fe1 C15 96.2(5) . .
N12 Fe1 C12 95.6(4) . .
C15 Fe1 C12 168.2(5) . .
N12 Fe1 C13 93.7(4) . .
C15 Fe1 C13 88.2(4) . .
C12 Fe1 C13 90.1(4) . .
N12 Fe1 C14 179.4(5) . .
C15 Fe1 C14 84.2(5) . .
C12 Fe1 C14 84.1(4) . .
C13 Fe1 C14 85.8(4) . .
N12 Fe1 C11 94.6(4) . .
C15 Fe1 C11 91.3(4) . .
C12 Fe1 C11 88.7(4) . .
C13 Fe1 C11 171.7(4) . .
C14 Fe1 C11 85.9(4) . .
N20 Fe2 C17 95.4(4) . .
N20 Fe2 C19 93.6(4) . .
C17 Fe2 C19 170.8(4) . .
N20 Fe2 C16 178.3(4) . .
C17 Fe2 C16 85.6(4) . .
C19 Fe2 C16 85.4(4) . .
N20 Fe2 C20 97.5(4) . .
C17 Fe2 C20 91.1(4) . .
C19 Fe2 C20 89.1(4) . .
C16 Fe2 C20 83.9(4) . .
N20 Fe2 C18 94.9(4) . .
C17 Fe2 C18 88.8(5) . .
C19 Fe2 C18 89.1(4) . .
C16 Fe2 C18 83.7(4) . .
C20 Fe2 C18 167.6(4) . .
O15 Ho1 O14 148.5(2) . .
O15 Ho1 O2 71.5(2) . .
O14 Ho1 O2 136.5(2) . .
O15 Ho1 O10 88.3(2) . .
O14 Ho1 O10 88.1(2) . .
O2 Ho1 O10 73.30(19) . .
O15 Ho1 O13 141.0(2) . .
O14 Ho1 O13 69.8(2) . .
O2 Ho1 O13 69.8(2) . .
O10 Ho1 O13 85.6(2) . .
O15 Ho1 O4 84.5(2) . .
O14 Ho1 O4 114.3(2) . .
O2 Ho1 O4 73.39(19) . .
O10 Ho1 O4 146.50(19) . .
O13 Ho1 O4 79.8(2) . .
O15 Ho1 O6 89.6(2) . .
O14 Ho1 O6 75.8(2) . .
O2 Ho1 O6 138.4(2) . .
O10 Ho1 O6 144.7(2) . .
O13 Ho1 O6 116.5(2) . .
O4 Ho1 O6 68.10(19) . .
O15 Ho1 O8 76.8(2) . .
O14 Ho1 O8 72.2(2) . .
O2 Ho1 O8 133.62(19) . .
O10 Ho1 O8 72.80(18) . .
O13 Ho1 O8 136.6(2) . .
O4 Ho1 O8 136.13(18) . .
O6 Ho1 O8 72.38(19) . .
O20 Na1 O3 94.5(3) . 3_777
O20 Na1 O21 159.1(3) . .
O3 Na1 O21 106.3(2) 3_777 .
O20 Na1 N13 85.6(3) . .
O3 Na1 N13 91.0(3) 3_777 .
O21 Na1 N13 96.4(3) . .
O20 Na1 N21 89.5(3) . 4_686
O3 Na1 N21 97.2(3) 3_777 4_686
O21 Na1 N21 85.5(3) . 4_686
N13 Na1 N21 170.8(3) . 4_686
C2 O1 Cu2 107.1(5) . .
N2 O2 Cu2 108.3(4) . .
N2 O2 Ho1 124.9(5) . .
Cu2 O2 Ho1 126.8(3) . .
C4 O3 Cu3 105.1(6) . .
C4 O3 Na1 126.0(6) . 3_777
Cu3 O3 Na1 128.8(3) . 3_777
N4 O4 Cu3 106.9(4) . .
N4 O4 Ho1 122.9(4) . .
Cu3 O4 Ho1 125.4(3) . .
C6 O5 Cu4 107.8(5) . .
N6 O6 Cu4 107.6(4) . .
N6 O6 Ho1 122.8(4) . .
Cu4 O6 Ho1 125.8(3) . .
C8 O7 Cu5 105.4(6) . .
N8 O8 Cu5 108.3(5) . .
N8 O8 Ho1 122.0(4) . .
Cu5 O8 Ho1 123.3(2) . .
C10 O9 Cu1 105.9(5) . .
N10 O10 Cu1 106.7(4) . .
N10 O10 Ho1 124.9(4) . .
Cu1 O10 Ho1 126.2(3) . .
Ho1 O13 H13B 107.3 . .
Ho1 O13 H13C 106.4 . .
H13B O13 H13C 106.7 . .
Ho1 O14 H14B 111.6 . .
Ho1 O14 H14C 111.4 . .
H14B O14 H14C 109.4 . .
Ho1 O15 H15B 110.7 . .
Ho1 O15 H15C 110.5 . .
H15B O15 H15C 108.9 . .
H16C O16 H16D 108.4 . .
H17C O17 H17D 108.4 . .
H18C O18 H18D 108.0 . .
H19C O19 H19D 108.8 . .
Na1 O20 H20B 110.1 . .
Na1 O20 H20C 111.7 . .
H20B O20 H20C 109.1 . .
Na1 O21 H21B 111.8 . .
Na1 O21 H21C 111.4 . .
H21B O21 H21C 109.7 . .
N1 C1 C2 110.1(8) . .
N1 C1 H1A 109.6 . .
C2 C1 H1A 109.6 . .
N1 C1 H1B 109.6 . .
C2 C1 H1B 109.6 . .
H1A C1 H1B 108.1 . .
N2 C2 O1 123.3(8) . .
N2 C2 C1 116.7(9) . .
O1 C2 C1 120.0(8) . .
N3 C3 C4 110.9(8) . .
N3 C3 H3A 109.5 . .
C4 C3 H3A 109.5 . .
N3 C3 H3B 109.5 . .
C4 C3 H3B 109.5 . .
H3A C3 H3B 108.0 . .
O3 C4 N4 124.8(9) . .
O3 C4 C3 120.1(9) . .
N4 C4 C3 115.1(8) . .
N5 C5 C6 111.3(7) . .
N5 C5 H5A 109.4 . .
C6 C5 H5A 109.4 . .
N5 C5 H5B 109.4 . .
C6 C5 H5B 109.4 . .
H5A C5 H5B 108.0 . .
N6 C6 O5 123.4(9) . .
N6 C6 C5 115.5(8) . .
O5 C6 C5 121.1(8) . .
N7 C7 C8 109.8(8) . .
N7 C7 H7A 109.7 . .
C8 C7 H7A 109.7 . .
N7 C7 H7B 109.7 . .
C8 C7 H7B 109.7 . .
H7A C7 H7B 108.2 . .
N8 C8 O7 126.6(9) . .
N8 C8 C7 115.3(9) . .
O7 C8 C7 118.1(9) . .
N9 C9 C10 108.5(7) . .
N9 C9 H9A 110.0 . .
C10 C9 H9A 110.0 . .
N9 C9 H9B 110.0 . .
C10 C9 H9B 110.0 . .
H9A C9 H9B 108.4 . .
N10 C10 O9 124.0(8) . .
N10 C10 C9 115.9(8) . .
O9 C10 C9 120.1(8) . .
N11 C11 Fe1 178.3(10) . .
N13 C12 Fe1 177.5(10) . .
N14 C13 Fe1 177.7(11) . .
N15 C14 Fe1 175.6(11) . .
N16 C15 Fe1 177.1(10) . .
N17 C16 Fe2 179.5(11) . .
N19 C17 Fe2 177.5(10) . .
N21 C18 Fe2 176.6(12) . .
N22 C19 Fe2 178.8(13) . .
N18 C20 Fe2 178.3(9) . .
C1 N1 Cu1 110.4(5) . .
C1 N1 H1C 109.6 . .
Cu1 N1 H1C 109.6 . .
C1 N1 H1D 109.6 . .
Cu1 N1 H1D 109.6 . .
H1C N1 H1D 108.1 . .
C2 N2 O2 116.3(7) . .
C2 N2 Cu1 118.2(6) . .
O2 N2 Cu1 124.5(5) . .
C3 N3 Cu2 110.0(5) . .
C3 N3 H3C 109.7 . .
Cu2 N3 H3C 109.7 . .
C3 N3 H3D 109.7 . .
Cu2 N3 H3D 109.7 . .
H3C N3 H3D 108.2 . .
C4 N4 O4 115.5(7) . .
C4 N4 Cu2 119.9(6) . .
O4 N4 Cu2 124.2(5) . .
C5 N5 Cu3 111.2(5) . .
C5 N5 H5D 106.4 . .
Cu3 N5 H5D 105.9 . .
C5 N5 H5C 113.5 . .
Cu3 N5 H5C 113.4 . .
H5D N5 H5C 105.8 . .
C6 N6 O6 115.7(7) . .
C6 N6 Cu3 119.7(6) . .
O6 N6 Cu3 124.1(5) . .
C7 N7 Cu4 110.1(5) . .
C7 N7 H7C 109.6 . .
Cu4 N7 H7C 109.6 . .
C7 N7 H7D 109.6 . .
Cu4 N7 H7D 109.6 . .
H7C N7 H7D 108.2 . .
C8 N8 O8 112.8(7) . .
C8 N8 Cu4 118.3(7) . .
O8 N8 Cu4 127.0(5) . .
C9 N9 Cu5 112.4(5) . .
C9 N9 H9C 109.1 . .
Cu5 N9 H9C 109.1 . .
C9 N9 H9D 109.1 . .
Cu5 N9 H9D 109.1 . .
H9C N9 H9D 107.9 . .
C10 N10 O10 115.5(7) . .
C10 N10 Cu5 119.3(6) . .
O10 N10 Cu5 124.8(5) . .
C11 N11 Cu3 150.7(9) . .
O11 N12 Fe1 179.3(9) . .
C12 N13 Na1 156.2(9) . .
C16 N17 Cu1 140.5(9) . .
O12 N20 Fe2 178.0(10) . .
C18 N21 Na1 154.7(9) . 4_485
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 N2 1.914(7) .
Cu1 O9 1.968(6) .
Cu1 O10 1.975(6) .
Cu1 N1 2.037(7) .
Cu1 N17 2.415(9) .
Cu2 N4 1.919(7) .
Cu2 O2 1.929(6) .
Cu2 O1 1.981(6) .
Cu2 N3 2.029(7) .
Cu3 N6 1.926(7) .
Cu3 O4 1.952(6) .
Cu3 N5 2.015(7) .
Cu3 O3 2.016(6) .
Cu3 N11 2.263(8) .
Cu4 N8 1.892(7) .
Cu4 O5 1.943(6) .
Cu4 O6 1.946(6) .
Cu4 N7 2.010(7) .
Cu5 N10 1.894(7) .
Cu5 O8 1.940(6) .
Cu5 O7 1.953(6) .
Cu5 N9 1.996(7) .
Fe1 N12 1.655(9) .
Fe1 C15 1.934(12) .
Fe1 C12 1.936(12) .
Fe1 C13 1.944(11) .
Fe1 C14 1.975(12) .
Fe1 C11 1.991(11) .
Fe2 N20 1.638(9) .
Fe2 C17 1.952(12) .
Fe2 C19 1.957(12) .
Fe2 C16 1.963(11) .
Fe2 C20 1.961(12) .
Fe2 C18 1.967(11) .
Ho1 O15 2.362(6) .
Ho1 O14 2.368(7) .
Ho1 O2 2.386(5) .
Ho1 O10 2.389(5) .
Ho1 O13 2.411(6) .
Ho1 O4 2.427(6) .
Ho1 O6 2.435(5) .
Ho1 O8 2.452(6) .
Na1 O20 2.446(7) .
Na1 O3 2.460(7) 3_777
Na1 O21 2.460(7) .
Na1 N13 2.475(10) .
Na1 N21 2.498(10) 4_686
O1 C2 1.310(10) .
O2 N2 1.412(8) .
O3 C4 1.290(10) .
O3 Na1 2.460(7) 3_777
O4 N4 1.412(8) .
O5 C6 1.310(10) .
O6 N6 1.410(8) .
O7 C8 1.300(10) .
O8 N8 1.421(8) .
O9 C10 1.314(10) .
O10 N10 1.403(8) .
O11 N12 1.132(9) .
O12 N20 1.151(9) .
O13 H13B 0.8499 .
O13 H13C 0.8499 .
O14 H14B 0.8498 .
O14 H14C 0.8499 .
O15 H15B 0.8497 .
O15 H15C 0.8500 .
O16 H16C 0.8500 .
O16 H16D 0.8496 .
O17 H17C 0.8511 .
O17 H17D 0.8495 .
O18 H18C 0.8497 .
O18 H18D 0.8500 .
O19 H19C 0.8499 .
O19 H19D 0.8499 .
O20 H20B 0.8499 .
O20 H20C 0.8501 .
O21 H21B 0.8500 .
O21 H21C 0.8500 .
C1 N1 1.473(11) .
C1 C2 1.497(11) .
C1 H1A 0.9700 .
C1 H1B 0.9700 .
C2 N2 1.292(11) .
C3 N3 1.516(11) .
C3 C4 1.519(12) .
C3 H3A 0.9700 .
C3 H3B 0.9700 .
C4 N4 1.299(10) .
C5 N5 1.484(11) .
C5 C6 1.491(12) .
C5 H5A 0.9700 .
C5 H5B 0.9700 .
C6 N6 1.287(10) .
C7 N7 1.484(10) .
C7 C8 1.546(12) .
C7 H7A 0.9700 .
C7 H7B 0.9700 .
C8 N8 1.292(11) .
C9 N9 1.494(10) .
C9 C10 1.514(12) .
C9 H9A 0.9700 .
C9 H9B 0.9700 .
C10 N10 1.304(10) .
C11 N11 1.114(11) .
C12 N13 1.153(12) .
C13 N14 1.162(11) .
C14 N15 1.145(12) .
C15 N16 1.151(12) .
C16 N17 1.154(11) .
C17 N19 1.146(12) .
C18 N21 1.130(12) .
C19 N22 1.146(12) .
C20 N18 1.155(12) .
N1 H1C 0.9000 .
N1 H1D 0.9000 .
N3 H3C 0.9000 .
N3 H3D 0.9000 .
N5 H5D 0.9002 .
N5 H5C 0.8999 .
N7 H7C 0.9000 .
N7 H7D 0.9000 .
N9 H9C 0.9000 .
N9 H9D 0.9000 .
N21 Na1 2.498(10) 4_485
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O13 H13B O1 0.85 2.14 2.775(9) 131.5 2_656
O13 H13C N3 0.85 2.60 3.386(10) 154.0 2_656
O14 H14C N18 0.85 2.09 2.902(11) 158.4 2_656
O14 H14B O1 0.85 1.89 2.722(8) 164.5 2_656
O15 H15B O5 0.85 1.86 2.704(8) 169.9 3_677
O16 H16C N15 0.85 1.90 2.750(12) 179.0 2_646
O16 H16D N19 0.85 1.99 2.844(11) 178.9 2_646
O17 H17C N14 0.85 2.00 2.855(13) 178.7 3_666
O17 H17D N21 0.85 2.18 3.028(13) 178.1 1_545
O18 H18C O9 0.85 2.60 3.433(17) 167.5 2_646
O18 H18D O17 0.85 2.10 2.928(16) 165.4 4_666
O19 H19C O2 0.85 2.43 3.215(9) 153.0 3_666
O19 H19C N2 0.85 2.60 3.427(10) 164.3 3_666
O19 H19C O1 0.85 2.66 3.355(10) 139.4 3_666
O19 H19D N16 0.85 2.24 3.065(12) 163.6 3_666
O20 H20B N5 0.85 2.57 3.169(12) 128.4 3_777
O20 H20C O7 0.85 1.93 2.713(8) 152.3 1_655
O21 H21B O9 0.85 2.04 2.864(9) 162.3 2_656
N1 H1C N13 0.90 2.71 3.565(12) 158.4 2_646
N5 H5C O20 0.90 2.29 3.169(12) 166.3 3_777
N3 H3C N17 0.90 2.41 3.155(12) 140.7 2_646
N7 H7D N19 0.90 2.39 3.127(12) 139.5 4_586
N9 H9C O17 0.90 2.40 3.048(13) 128.6 3_566
O15 H15C O16 0.85 1.98 2.819(9) 170.6 .
N1 H1D N22 0.90 2.66 3.444(12) 146.7 .
N3 H3D N16 0.90 2.50 3.224(13) 137.7 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
O2 Cu2 O1 C2 1.8(6) . .
N3 Cu2 O1 C2 -167.5(6) . .
N4 Cu2 O2 N2 176.5(5) . .
O1 Cu2 O2 N2 -1.4(5) . .
N3 Cu2 O2 N2 113.8(13) . .
N4 Cu2 O2 Ho1 -2.5(4) . .
O1 Cu2 O2 Ho1 179.6(4) . .
N3 Cu2 O2 Ho1 -65.2(14) . .
O15 Ho1 O2 N2 89.4(6) . .
O14 Ho1 O2 N2 -72.9(6) . .
O10 Ho1 O2 N2 -4.5(5) . .
O13 Ho1 O2 N2 -95.9(6) . .
O4 Ho1 O2 N2 179.1(6) . .
O6 Ho1 O2 N2 156.5(5) . .
O8 Ho1 O2 N2 40.1(6) . .
O15 Ho1 O2 Cu2 -91.7(4) . .
O14 Ho1 O2 Cu2 105.9(4) . .
O10 Ho1 O2 Cu2 174.3(4) . .
O13 Ho1 O2 Cu2 83.0(3) . .
O4 Ho1 O2 Cu2 -2.1(3) . .
O6 Ho1 O2 Cu2 -24.7(5) . .
O8 Ho1 O2 Cu2 -141.1(3) . .
N6 Cu3 O3 C4 84.3(8) . .
O4 Cu3 O3 C4 15.5(6) . .
N5 Cu3 O3 C4 -177.8(6) . .
N11 Cu3 O3 C4 -82.2(6) . .
N6 Cu3 O3 Na1 -96.4(7) . 3_777
O4 Cu3 O3 Na1 -165.2(4) . 3_777
N5 Cu3 O3 Na1 1.5(5) . 3_777
N11 Cu3 O3 Na1 97.1(4) . 3_777
N6 Cu3 O4 N4 -173.0(5) . .
N5 Cu3 O4 N4 -132.4(12) . .
O3 Cu3 O4 N4 -16.4(5) . .
N11 Cu3 O4 N4 70.6(5) . .
N6 Cu3 O4 Ho1 31.1(3) . .
N5 Cu3 O4 Ho1 71.6(13) . .
O3 Cu3 O4 Ho1 -172.4(3) . .
N11 Cu3 O4 Ho1 -85.3(4) . .
O15 Ho1 O4 N4 81.2(6) . .
O14 Ho1 O4 N4 -125.2(5) . .
O2 Ho1 O4 N4 8.9(5) . .
O10 Ho1 O4 N4 2.6(8) . .
O13 Ho1 O4 N4 -62.9(5) . .
O6 Ho1 O4 N4 172.9(6) . .
O8 Ho1 O4 N4 145.6(5) . .
O15 Ho1 O4 Cu3 -126.5(3) . .
O14 Ho1 O4 Cu3 27.1(4) . .
O2 Ho1 O4 Cu3 161.2(4) . .
O10 Ho1 O4 Cu3 154.9(3) . .
O13 Ho1 O4 Cu3 89.4(3) . .
O6 Ho1 O4 Cu3 -34.8(3) . .
O8 Ho1 O4 Cu3 -62.0(4) . .
O6 Cu4 O5 C6 3.7(6) . .
N7 Cu4 O5 C6 180.0(6) . .
N8 Cu4 O6 N6 173.1(5) . .
O5 Cu4 O6 N6 -5.8(5) . .
N8 Cu4 O6 Ho1 15.0(4) . .
O5 Cu4 O6 Ho1 -163.8(4) . .
O15 Ho1 O6 N6 113.8(6) . .
O14 Ho1 O6 N6 -94.4(6) . .
O2 Ho1 O6 N6 53.0(7) . .
O10 Ho1 O6 N6 -159.7(5) . .
O13 Ho1 O6 N6 -36.0(6) . .
O4 Ho1 O6 N6 29.5(5) . .
O8 Ho1 O6 N6 -169.9(6) . .
O15 Ho1 O6 Cu4 -91.3(4) . .
O14 Ho1 O6 Cu4 60.5(4) . .
O2 Ho1 O6 Cu4 -152.1(3) . .
O10 Ho1 O6 Cu4 -4.8(6) . .
O13 Ho1 O6 Cu4 118.9(3) . .
O4 Ho1 O6 Cu4 -175.6(4) . .
O8 Ho1 O6 Cu4 -15.0(3) . .
O8 Cu5 O7 C8 12.1(6) . .
N9 Cu5 O7 C8 178.9(6) . .
N10 Cu5 O8 N8 167.7(5) . .
O7 Cu5 O8 N8 -10.3(5) . .
N9 Cu5 O8 N8 -123.9(11) . .
N10 Cu5 O8 Ho1 15.2(4) . .
O7 Cu5 O8 Ho1 -162.8(4) . .
N9 Cu5 O8 Ho1 83.6(12) . .
O15 Ho1 O8 N8 104.1(6) . .
O14 Ho1 O8 N8 -70.0(5) . .
O2 Ho1 O8 N8 151.7(5) . .
O10 Ho1 O8 N8 -163.6(6) . .
O13 Ho1 O8 N8 -100.0(6) . .
O4 Ho1 O8 N8 36.8(7) . .
O6 Ho1 O8 N8 10.3(5) . .
O15 Ho1 O8 Cu5 -107.1(4) . .
O14 Ho1 O8 Cu5 78.8(4) . .
O2 Ho1 O8 Cu5 -59.5(5) . .
O10 Ho1 O8 Cu5 -14.8(3) . .
O13 Ho1 O8 Cu5 48.8(5) . .
O4 Ho1 O8 Cu5 -174.4(3) . .
O6 Ho1 O8 Cu5 159.1(4) . .
O10 Cu1 O9 C10 -15.8(5) . .
N1 Cu1 O9 C10 151.4(6) . .
N17 Cu1 O9 C10 -118.8(6) . .
N2 Cu1 O10 N10 -156.8(5) . .
O9 Cu1 O10 N10 15.2(5) . .
N1 Cu1 O10 N10 -100.7(12) . .
N17 Cu1 O10 N10 111.4(5) . .
N2 Cu1 O10 Ho1 7.0(4) . .
O9 Cu1 O10 Ho1 179.0(4) . .
N1 Cu1 O10 Ho1 63.1(12) . .
N17 Cu1 O10 Ho1 -84.8(4) . .
O15 Ho1 O10 N10 86.8(6) . .
O14 Ho1 O10 N10 -61.9(6) . .
O2 Ho1 O10 N10 158.0(6) . .
O13 Ho1 O10 N10 -131.8(6) . .
O4 Ho1 O10 N10 164.2(5) . .
O6 Ho1 O10 N10 -0.1(8) . .
O8 Ho1 O10 N10 10.1(6) . .
O15 Ho1 O10 Cu1 -74.2(3) . .
O14 Ho1 O10 Cu1 137.1(4) . .
O2 Ho1 O10 Cu1 -3.0(3) . .
O13 Ho1 O10 Cu1 67.2(3) . .
O4 Ho1 O10 Cu1 3.2(6) . .
O6 Ho1 O10 Cu1 -161.0(3) . .
O8 Ho1 O10 Cu1 -150.9(4) . .
Cu2 O1 C2 N2 -2.1(11) . .
Cu2 O1 C2 C1 176.8(7) . .
N1 C1 C2 N2 -3.6(12) . .
N1 C1 C2 O1 177.4(8) . .
Cu3 O3 C4 N4 -12.1(11) . .
Na1 O3 C4 N4 168.6(7) 3_777 .
Cu3 O3 C4 C3 168.2(7) . .
Na1 O3 C4 C3 -11.2(12) 3_777 .
N3 C3 C4 O3 -177.5(8) . .
N3 C3 C4 N4 2.8(12) . .
Cu4 O5 C6 N6 -0.5(11) . .
Cu4 O5 C6 C5 179.0(7) . .
N5 C5 C6 N6 -1.1(12) . .
N5 C5 C6 O5 179.4(8) . .
Cu5 O7 C8 N8 -13.2(12) . .
Cu5 O7 C8 C7 168.8(7) . .
N7 C7 C8 N8 -0.9(12) . .
N7 C7 C8 O7 177.3(8) . .
Cu1 O9 C10 N10 14.5(10) . .
Cu1 O9 C10 C9 -167.6(7) . .
N9 C9 C10 N10 -10.3(12) . .
N9 C9 C10 O9 171.6(8) . .
C2 C1 N1 Cu1 13.1(10) . .
N2 Cu1 N1 C1 -14.0(6) . .
O9 Cu1 N1 C1 175.1(6) . .
O10 Cu1 N1 C1 -70.9(14) . .
N17 Cu1 N1 C1 77.9(7) . .
O1 C2 N2 O2 1.0(13) . .
C1 C2 N2 O2 -177.9(7) . .
O1 C2 N2 Cu1 170.0(6) . .
C1 C2 N2 Cu1 -8.9(11) . .
Cu2 O2 N2 C2 0.7(9) . .
Ho1 O2 N2 C2 179.7(6) . .
Cu2 O2 N2 Cu1 -167.5(4) . .
Ho1 O2 N2 Cu1 11.5(8) . .
O10 Cu1 N2 C2 -178.6(7) . .
N1 Cu1 N2 C2 13.2(7) . .
N17 Cu1 N2 C2 -75.0(7) . .
O10 Cu1 N2 O2 -10.6(6) . .
N1 Cu1 N2 O2 -178.8(6) . .
N17 Cu1 N2 O2 93.0(6) . .
C4 C3 N3 Cu2 -7.6(9) . .
N4 Cu2 N3 C3 7.7(6) . .
O2 Cu2 N3 C3 71.1(15) . .
O1 Cu2 N3 C3 -175.1(6) . .
O3 C4 N4 O4 -1.8(13) . .
C3 C4 N4 O4 178.0(7) . .
O3 C4 N4 Cu2 -175.6(7) . .
C3 C4 N4 Cu2 4.1(11) . .
Cu3 O4 N4 C4 15.1(9) . .
Ho1 O4 N4 C4 171.8(6) . .
Cu3 O4 N4 Cu2 -171.3(4) . .
Ho1 O4 N4 Cu2 -14.6(8) . .
O2 Cu2 N4 C4 -176.6(7) . .
N3 Cu2 N4 C4 -7.0(7) . .
O2 Cu2 N4 O4 10.1(6) . .
N3 Cu2 N4 O4 179.7(7) . .
C6 C5 N5 Cu3 -1.4(10) . .
N6 Cu3 N5 C5 2.3(7) . .
O4 Cu3 N5 C5 -38.6(17) . .
O3 Cu3 N5 C5 -152.4(6) . .
N11 Cu3 N5 C5 118.5(7) . .
O5 C6 N6 O6 -4.8(13) . .
C5 C6 N6 O6 175.7(7) . .
O5 C6 N6 Cu3 -177.1(7) . .
C5 C6 N6 Cu3 3.4(11) . .
Cu4 O6 N6 C6 7.2(9) . .
Ho1 O6 N6 C6 166.0(6) . .
Cu4 O6 N6 Cu3 179.2(4) . .
Ho1 O6 N6 Cu3 -22.0(8) . .
O4 Cu3 N6 C6 167.2(7) . .
N5 Cu3 N6 C6 -3.3(7) . .
O3 Cu3 N6 C6 99.1(9) . .
N11 Cu3 N6 C6 -96.1(7) . .
O4 Cu3 N6 O6 -4.4(6) . .
N5 Cu3 N6 O6 -175.0(7) . .
O3 Cu3 N6 O6 -72.6(9) . .
N11 Cu3 N6 O6 92.3(7) . .
C8 C7 N7 Cu4 11.4(9) . .
N8 Cu4 N7 C7 -13.9(6) . .
O5 Cu4 N7 C7 165.3(6) . .
O7 C8 N8 O8 5.0(14) . .
C7 C8 N8 O8 -177.0(7) . .
O7 C8 N8 Cu4 170.5(7) . .
C7 C8 N8 Cu4 -11.5(11) . .
Cu5 O8 N8 C8 6.4(9) . .
Ho1 O8 N8 C8 159.3(6) . .
Cu5 O8 N8 Cu4 -157.5(4) . .
Ho1 O8 N8 Cu4 -4.7(9) . .
O6 Cu4 N8 C8 -169.0(7) . .
N7 Cu4 N8 C8 14.8(7) . .
O6 Cu4 N8 O8 -5.8(7) . .
N7 Cu4 N8 O8 178.0(7) . .
C10 C9 N9 Cu5 8.6(10) . .
N10 Cu5 N9 C9 -4.4(7) . .
O8 Cu5 N9 C9 -73.8(14) . .
O7 Cu5 N9 C9 174.4(7) . .
O9 C10 N10 O10 -1.7(13) . .
C9 C10 N10 O10 -179.8(7) . .
O9 C10 N10 Cu5 -174.5(7) . .
C9 C10 N10 Cu5 7.4(11) . .
Cu1 O10 N10 C10 -12.0(9) . .
Ho1 O10 N10 C10 -176.1(6) . .
Cu1 O10 N10 Cu5 160.3(4) . .
Ho1 O10 N10 Cu5 -3.8(9) . .
O8 Cu5 N10 C10 165.1(7) . .
N9 Cu5 N10 C10 -1.7(7) . .
O8 Cu5 N10 O10 -6.9(7) . .
N9 Cu5 N10 O10 -173.8(7) . .
N6 Cu3 N11 C11 -170.8(17) . .
O4 Cu3 N11 C11 -80.7(18) . .
N5 Cu3 N11 C11 104.9(18) . .
O3 Cu3 N11 C11 2.8(17) . .
O20 Na1 N13 C12 12(2) . .
O3 Na1 N13 C12 -82(2) 3_777 .
O21 Na1 N13 C12 171(2) . .
N2 Cu1 N17 C16 100.7(13) . .
O9 Cu1 N17 C16 -82.8(13) . .
O10 Cu1 N17 C16 -168.7(13) . .
N1 Cu1 N17 C16 18.7(13) . .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.302 0.092 0.340 41 5 ' '
2 0.882 0.211 0.709 52 11 ' '
3 0.882 0.288 0.209 52 11 ' '
4 0.302 0.407 0.840 41 5 ' '
5 0.698 0.592 0.160 41 5 ' '
6 0.118 0.711 0.791 52 11 ' '
7 0.118 0.788 0.291 52 11 ' '
8 0.698 0.907 0.660 41 5 ' '
