#------------------------------------------------------------------------------
#$Date: 2017-03-04 04:14:59 +0200 (Sat, 04 Mar 2017) $
#$Revision: 192993 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/54/4345470.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_4345470
loop_
_publ_author_name
'Feng, Xun'
'Feng, Yuquan'
'Guo, Nan'
'Sun, Yiling'
'Zhang, Tian'
'Ma, Lufang'
'Wang, Liya'
_publ_section_title
;
 Series d-f Heteronuclear Metal-Organic Frameworks: Color Tunability and
 Luminescent Probe with Switchable Properties.
;
_journal_issue                   3
_journal_name_full               'Inorganic chemistry'
_journal_page_first              1713
_journal_page_last               1721
_journal_paper_doi               10.1021/acs.inorgchem.6b02851
_journal_volume                  56
_journal_year                    2017
_chemical_formula_moiety         '0.25(C248 H208 Er12 N72 O140 Zn24)'
_chemical_formula_sum            'C62 H68 Er3 N18 O43 Zn6'
_chemical_formula_weight         2647.22
_chemical_name_systematic
;
 ? 
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_Hall           '-P 2n 2a'
_space_group_name_H-M_alt        'P m c n'
_symmetry_space_group_name_Hall  '-P 2n 2a'
_symmetry_space_group_name_H-M   'P m c n'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2014-04-13
_audit_creation_method
;
  Olex2 1.1
  (compiled 2011.08.18 svn.r1932, GUI svn.r3819)
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   34.95(3)
_cell_length_b                   17.274(14)
_cell_length_c                   16.676(13)
_cell_measurement_reflns_used    5717
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      23.750
_cell_measurement_theta_min      2.331
_cell_volume                     10068(14)
_computing_data_reduction        'SAINT v7.60A (Bruker, 2009)'
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement
;
XL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_unetI/netI     0.1581
_diffrn_reflns_limit_h_max       43
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            10361
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         1.17
_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    3.953
_exptl_absorpt_correction_T_max  0.6932
_exptl_absorpt_correction_T_min  0.5885
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.652
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4856
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         3.448
_refine_diff_density_min         -2.467
_refine_diff_density_rms         0.336
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     574
_refine_ls_number_reflns         10361
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.229
_refine_ls_R_factor_all          0.1277
_refine_ls_R_factor_gt           0.0756
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1023P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1868
_refine_ls_wR_factor_ref         0.2195
_reflns_number_gt                5483
_reflns_number_total             10361
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic6b02851_si_004.cif
_cod_data_source_block           q-sr
_cod_original_cell_volume        10067(14)
_cod_original_formula_sum        'C62 H52 Er3 N18 O35 Zn6 (H2O)8'
_cod_database_code               4345470
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x+1/2, -y+1/2, z+1/2'
3 'x+1/2, -y, -z'
4 '-x, y+1/2, -z+1/2'
5 '-x, -y, -z'
6 'x-1/2, y-1/2, -z-1/2'
7 '-x-1/2, y, z'
8 '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
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.5200(3) 0.3860(5) 0.6404(7) 0.038(3) Uani 1 1 d . . .
C6 C 0.4883(4) 0.4241(7) 0.6279(10) 0.030(4) Uani 1 1 d . . .
N14 N 0.3333(4) -0.0048(6) 0.3706(8) 0.036(3) Uani 1 1 d . . .
Er1 Er 0.446147(19) 0.55481(3) 0.48225(5) 0.0282(2) Uani 1 1 d . . .
Er2 Er 0.2500 0.15071(5) 0.59507(7) 0.0314(3) Uani 1 2 d SD . .
Zn1 Zn 0.34026(5) 0.43164(9) 0.76865(12) 0.0327(5) Uani 1 1 d . . .
Zn2 Zn 0.49068(5) -0.21188(9) 0.76159(13) 0.0407(5) Uani 1 1 d . . .
Zn3 Zn 0.33401(6) -0.17248(10) 0.56453(14) 0.0445(6) Uani 1 1 d . . .
O3 O 0.2916(4) 0.0476(6) 0.6196(8) 0.057(4) Uani 1 1 d . . .
O5 O 0.4115(4) 0.5458(6) 0.5973(8) 0.059(4) Uani 1 1 d . . .
O6 O 0.4844(3) 0.4682(5) 0.5640(7) 0.038(3) Uani 1 1 d . . .
O9 O 0.4827(3) -0.3582(5) 0.5597(7) 0.037(3) Uani 1 1 d . . .
N10 N 0.3268(4) -0.0942(6) 0.4721(9) 0.040(4) Uani 1 1 d . . .
O12 O 0.5053(3) -0.2993(6) 0.6706(8) 0.050(3) Uani 1 1 d . . .
O15 O 0.3586(3) -0.2628(6) 0.4861(7) 0.050(3) Uani 1 1 d . . .
O16 O 0.3371(3) 0.3268(6) 0.6845(7) 0.045(3) Uani 1 1 d . . .
N18 N 0.4409(3) -0.2093(6) 0.6924(9) 0.036(3) Uani 1 1 d . . .
N4 N 0.4612(4) 0.3560(7) 0.7492(9) 0.040(4) Uani 1 1 d . . .
O4 O 0.3609(3) 0.5153(6) 0.6769(7) 0.043(3) Uani 1 1 d . . .
O7 O 0.3233(3) 0.1524(5) 0.3671(7) 0.037(3) Uani 1 1 d . . .
N8 N 0.4013(3) 0.4097(6) 0.7654(8) 0.030(3) Uani 1 1 d . . .
C9 C 0.3039(5) -0.0149(8) 0.5892(11) 0.041(4) Uani 1 1 d . . .
C5 C 0.2500 0.5565(11) 0.7813(18) 0.050(7) Uani 1 2 d S . .
H5A H 0.2631 0.5561 0.8319 0.074 Uiso 0.50 1 calc PR A -1
H5B H 0.2241 0.5734 0.7891 0.074 Uiso 0.50 1 calc PR A -1
H5C H 0.2628 0.5912 0.7452 0.074 Uiso 0.50 1 calc PR A -1
C11 C 0.4788(4) -0.3086(7) 0.6160(10) 0.031(4) Uani 1 1 d . . .
C12 C 0.4087(4) -0.2511(8) 0.5837(10) 0.034(4) Uani 1 1 d . . .
O8 O 0.2922(4) -0.2471(7) 0.6044(12) 0.106(6) Uani 1 1 d . . .
H8A H 0.2745 -0.2336 0.6575 0.158 Uiso 1 1 d R . .
H8B H 0.2684 -0.2617 0.5659 0.158 Uiso 1 1 d R . .
C2 C 0.3929(4) -0.2843(8) 0.5080(10) 0.032(4) Uani 1 1 d . . .
N3 N 0.3850(4) -0.1962(7) 0.6227(9) 0.041(4) Uani 1 1 d . . .
C4 C 0.4193(4) 0.4472(7) 0.6986(10) 0.029(4) Uani 1 1 d . . .
N1 N 0.2826(3) 0.4341(6) 0.7273(9) 0.035(3) Uani 1 1 d . . .
O10 O 0.3112(4) -0.0766(6) 0.6331(8) 0.055(4) Uani 1 1 d . . .
C8 C 0.4566(4) 0.4128(8) 0.6892(10) 0.032(4) Uani 1 1 d . . .
O11 O 0.2912(4) 0.1561(5) 0.4850(7) 0.057(4) Uani 1 1 d . . .
C1 C 0.2706(4) 0.3644(8) 0.6937(10) 0.038(4) Uani 1 1 d . . .
C13 C 0.4425(4) -0.2606(7) 0.6280(10) 0.030(4) Uani 1 1 d . . .
C17 C 0.3376(4) -0.0827(8) 0.3948(11) 0.035(4) Uani 1 1 d . . .
C18 C 0.3188(4) 0.0328(8) 0.4382(10) 0.035(4) Uani 1 1 d . . .
C19 C 0.3101(5) 0.1204(8) 0.4283(12) 0.046(5) Uani 1 1 d . . .
O20 O 0.2919(3) 0.2463(6) 0.6274(8) 0.057(4) Uani 1 1 d . . .
C21 C 0.4617(5) -0.4073(9) 0.9732(11) 0.048(5) Uani 1 1 d . . .
C22 C 0.3956(4) 0.5065(7) 0.6540(11) 0.039(4) Uani 1 1 d . . .
C23 C 0.4283(5) 0.3552(8) 0.7921(10) 0.036(4) Uani 1 1 d . . .
C25 C 0.3150(5) -0.0190(8) 0.5016(11) 0.037(4) Uani 1 1 d . . .
C26 C 0.2500 0.4740(11) 0.7455(15) 0.034(6) Uani 1 2 d S . .
C27 C 0.4482(6) -0.4678(10) 1.0324(13) 0.056(6) Uani 1 1 d . . .
C28 C 0.4896(5) -0.3516(8) 0.9853(12) 0.046(5) Uani 1 1 d . . .
H28 H 0.5020 -0.3509 1.0346 0.055 Uiso 1 1 calc R . .
O29 O 0.4126(3) -0.3319(5) 0.4649(7) 0.038(3) Uani 1 1 d . . .
C31 C 0.3022(5) 0.3080(8) 0.6705(11) 0.044(5) Uani 1 1 d . . .
C32 C 0.4162(6) -0.5173(11) 1.0200(15) 0.072(7) Uani 1 1 d . . .
H32 H 0.4032 -0.5170 0.9714 0.086 Uiso 1 1 calc R . .
N34 N 0.4820(4) -0.2966(7) 0.8503(10) 0.052(4) Uani 1 1 d . . .
C36 C 0.4063(5) -0.1725(7) 0.6911(9) 0.032(4) Uani 1 1 d . . .
N44 N 0.4239(6) -0.5747(12) 1.1567(15) 0.096(8) Uani 1 1 d . . .
H44 H 0.4169 -0.6073 1.1928 0.116 Uiso 1 1 calc R . .
C45 C 0.4686(6) -0.4740(10) 1.1100(12) 0.058(5) Uani 1 1 d . . .
H45 H 0.4899 -0.4435 1.1204 0.070 Uiso 1 1 calc R . .
C50 C 0.4572(5) -0.3538(10) 0.8341(14) 0.066(6) Uani 1 1 d . . .
H50 H 0.4470 -0.3574 0.7828 0.079 Uiso 1 1 calc R . .
O51 O 0.3848(4) 0.5174(7) 0.4305(11) 0.096(6) Uani 1 1 d . . .
H51A H 0.3739 0.4673 0.4503 0.144 Uiso 1 1 d R . .
H51B H 0.3636 0.5543 0.4411 0.144 Uiso 1 1 d R . .
C53 C 0.3909(6) -0.1164(10) 0.7484(12) 0.068(6) Uani 1 1 d . . .
H53A H 0.3819 -0.1431 0.7953 0.101 Uiso 1 1 calc R . .
H53B H 0.3700 -0.0889 0.7242 0.101 Uiso 1 1 calc R . .
H53C H 0.4105 -0.0804 0.7634 0.101 Uiso 1 1 calc R . .
C58 C 0.3485(6) -0.1473(8) 0.3389(13) 0.064(6) Uani 1 1 d . . .
H58A H 0.3257 -0.1711 0.3182 0.096 Uiso 1 1 calc R . .
H58B H 0.3633 -0.1851 0.3675 0.096 Uiso 1 1 calc R . .
H58C H 0.3633 -0.1269 0.2953 0.096 Uiso 1 1 calc R . .
C59 C 0.4191(6) 0.3035(10) 0.8623(13) 0.070(7) Uani 1 1 d . . .
H59A H 0.4209 0.2503 0.8460 0.105 Uiso 1 1 calc R . .
H59B H 0.3936 0.3140 0.8806 0.105 Uiso 1 1 calc R . .
H59C H 0.4369 0.3133 0.9049 0.105 Uiso 1 1 calc R . .
C3 C 0.4550(7) -0.5274(13) 1.1682(14) 0.077(7) Uani 1 1 d . . .
H3 H 0.4678 -0.5304 1.2169 0.093 Uiso 1 1 calc R . .
C10 C 0.4042(7) -0.5680(13) 1.0840(18) 0.089(9) Uani 1 1 d . . .
H10 H 0.3822 -0.5976 1.0766 0.107 Uiso 1 1 calc R . .
C15 C 0.4462(5) -0.4092(10) 0.8925(13) 0.057(5) Uani 1 1 d . . .
H15 H 0.4286 -0.4474 0.8788 0.069 Uiso 1 1 calc R . .
C16 C 0.4997(6) -0.2995(10) 0.9319(16) 0.074(7) Uani 1 1 d . . .
H16 H 0.5184 -0.2634 0.9452 0.089 Uiso 1 1 calc R . .
O18 O 0.4484(4) 0.4391(6) 0.4066(9) 0.069(5) Uani 1 1 d . . .
H18A H 0.4624 0.3998 0.4317 0.104 Uiso 1 1 d R . .
H18B H 0.4243 0.4177 0.3970 0.104 Uiso 1 1 d R . .
O2 O 0.2500 0.1384(10) 0.7436(13) 0.075(6) Uani 1 2 d SD . .
H2 H 0.2500 0.184(8) 0.764(19) 0.113 Uiso 1 2 d SD . .
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'
Er Er -0.2586 4.9576 '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'
Zn Zn 0.2839 1.4301 '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
C6 O1 Er1 93.6(9) . 5_666
C6 O1 Zn2 109.6(9) . 4_656
Zn2 O1 Er1 154.0(4) 4_656 5_666
O1 C6 Er1 60.3(8) . 5_666
O1 C6 O6 120.7(14) . .
O1 C6 C8 116.5(13) . .
O6 C6 Er1 60.5(7) . 5_666
O6 C6 C8 122.8(13) . .
C8 C6 Er1 176.1(11) . 5_666
C17 N14 Zn1 141.3(11) . 8_565
C18 N14 Zn1 114.1(9) . 8_565
C18 N14 C17 104.6(13) . .
O1 Er1 C6 26.1(3) 5_666 5_666
O1 Er1 O6 52.5(3) 5_666 5_666
O5 Er1 O1 160.4(3) . 5_666
O5 Er1 C6 160.8(5) . 5_666
O5 Er1 O6 138.0(4) . 5_666
O5 Er1 O6 77.1(4) . .
O5 Er1 O9 82.5(5) . 1_565
O5 Er1 O29 83.9(4) . 1_565
O5 Er1 O51 79.0(6) . .
O5 Er1 O18 114.2(5) . .
O6 Er1 O1 116.0(3) . 5_666
O6 Er1 C6 89.9(4) . 5_666
O6 Er1 C6 26.4(3) 5_666 5_666
O6 Er1 O6 63.5(4) . 5_666
O9 Er1 O1 86.2(4) 1_565 5_666
O9 Er1 C6 80.9(4) 1_565 5_666
O9 Er1 O6 75.6(4) 1_565 5_666
O9 Er1 O6 77.7(4) 1_565 .
O9 Er1 O51 148.5(4) 1_565 .
O9 Er1 O18 144.4(4) 1_565 .
O29 Er1 O1 78.3(3) 1_565 5_666
O29 Er1 C6 102.2(4) 1_565 5_666
O29 Er1 O6 151.2(4) 1_565 .
O29 Er1 O6 125.0(3) 1_565 5_666
O29 Er1 O9 78.6(4) 1_565 1_565
O29 Er1 O51 74.2(4) 1_565 .
O29 Er1 O18 132.0(4) 1_565 .
O51 Er1 O1 103.4(5) . 5_666
O51 Er1 C6 120.1(5) . 5_666
O51 Er1 O6 121.9(4) . .
O51 Er1 O6 133.8(5) . 5_666
O18 Er1 O1 84.1(4) . 5_666
O18 Er1 C6 75.4(4) . 5_666
O18 Er1 O6 76.1(4) . .
O18 Er1 O6 71.3(4) . 5_666
O18 Er1 O51 67.0(5) . .
O3 Er2 O3 76.9(6) 7_655 .
O3 Er2 O2 76.1(5) 7_655 .
O3 Er2 O2 76.1(5) . .
O11 Er2 O3 123.5(4) 7_655 .
O11 Er2 O3 77.6(4) . .
O11 Er2 O3 77.6(4) 7_655 7_655
O11 Er2 O3 123.5(4) . 7_655
O11 Er2 O11 76.1(7) 7_655 .
O11 Er2 O2 141.9(4) . .
O11 Er2 O2 141.9(4) 7_655 .
O20 Er2 O3 156.1(5) 7_655 .
O20 Er2 O3 156.1(5) . 7_655
O20 Er2 O3 96.4(4) 7_655 7_655
O20 Er2 O3 96.4(4) . .
O20 Er2 O11 76.1(4) 7_655 7_655
O20 Er2 O11 76.1(4) . .
O20 Er2 O11 123.7(4) . 7_655
O20 Er2 O11 123.7(4) 7_655 .
O20 Er2 O20 80.3(5) . 7_655
O20 Er2 O2 80.0(5) . .
O20 Er2 O2 80.0(5) 7_655 .
N14 Zn1 O16 161.9(4) 8_566 .
N14 Zn1 O4 101.5(4) 8_566 .
N14 Zn1 O7 76.9(4) 8_566 8_566
N14 Zn1 N8 103.6(5) 8_566 .
O4 Zn1 O16 96.2(4) . .
O4 Zn1 O7 175.8(4) . 8_566
O7 Zn1 O16 85.7(4) 8_566 .
N8 Zn1 O16 83.9(4) . .
N8 Zn1 O4 77.1(4) . .
N8 Zn1 O7 99.4(4) . 8_566
N1 Zn1 N14 98.0(5) . 8_566
N1 Zn1 O16 76.8(4) . .
N1 Zn1 O4 94.1(5) . .
N1 Zn1 O7 90.0(5) . 8_566
N1 Zn1 N8 157.9(5) . .
O12 Zn2 O1 175.5(4) . 4_646
N18 Zn2 O1 103.5(4) . 4_646
N18 Zn2 O12 80.0(5) . .
N18 Zn2 N34 106.5(6) . .
N4 Zn2 O1 77.5(4) 4_646 4_646
N4 Zn2 O12 98.1(5) 4_646 .
N4 Zn2 N18 128.3(5) 4_646 .
N4 Zn2 N34 125.2(6) 4_646 .
N34 Zn2 O1 89.3(5) . 4_646
N34 Zn2 O12 92.4(5) . .
N10 Zn3 O15 93.9(5) . .
N10 Zn3 N3 125.7(5) . .
N10 Zn3 O10 81.3(5) . .
O8 Zn3 N10 124.4(6) . .
O8 Zn3 O15 91.5(6) . .
O8 Zn3 N3 109.6(6) . .
O8 Zn3 O10 92.7(6) . .
N3 Zn3 O15 78.6(5) . .
N3 Zn3 O10 102.8(5) . .
O10 Zn3 O15 174.9(4) . .
C9 O3 Er2 142.3(12) . .
C22 O5 Er1 152.2(10) . .
C6 O6 Er1 93.1(8) . 5_666
C6 O6 Er1 150.3(9) . .
Er1 O6 Er1 116.5(4) . 5_666
C11 O9 Er1 140.4(10) . 1_545
C17 N10 Zn3 140.4(10) . .
C17 N10 C25 105.6(12) . .
C25 N10 Zn3 111.6(11) . .
C11 O12 Zn2 113.5(9) . .
C2 O15 Zn3 113.0(10) . .
C31 O16 Zn1 110.9(9) . .
C13 N18 Zn2 112.2(9) . .
C36 N18 Zn2 139.1(11) . .
C36 N18 C13 108.7(12) . .
C8 N4 Zn2 115.3(9) . 4_656
C23 N4 Zn2 137.3(10) . 4_656
C23 N4 C8 106.5(11) . .
C22 O4 Zn1 115.8(9) . .
C19 O7 Zn1 113.8(9) . 8_565
C4 N8 Zn1 111.8(9) . .
C23 N8 Zn1 140.4(10) . .
C23 N8 C4 104.7(12) . .
O3 C9 O10 122.2(17) . .
O3 C9 C25 120.9(14) . .
O10 C9 C25 116.6(13) . .
O9 C11 O12 121.0(14) . .
O9 C11 C13 123.4(14) . .
O12 C11 C13 115.5(13) . .
N3 C12 C2 115.3(12) . .
C13 C12 C2 135.4(14) . .
C13 C12 N3 109.3(13) . .
O15 C2 C12 117.8(13) . .
O29 C2 O15 120.8(14) . .
O29 C2 C12 121.3(13) . .
C12 N3 Zn3 115.0(10) . .
C12 N3 C36 104.6(12) . .
C36 N3 Zn3 140.4(10) . .
N8 C4 C8 107.1(12) . .
N8 C4 C22 116.6(12) . .
C8 C4 C22 136.2(14) . .
C1 N1 Zn1 113.5(9) . .
C26 N1 Zn1 136.6(12) . .
C26 N1 C1 105.9(13) . .
C9 O10 Zn3 113.4(11) . .
N4 C8 C6 118.9(12) . .
N4 C8 C4 108.3(12) . .
C4 C8 C6 132.8(14) . .
C19 O11 Er2 149.4(10) . .
N1 C1 C1 107.6(8) . 7_655
N1 C1 C31 115.8(13) . .
C1 C1 C31 136.5(8) 7_655 .
N18 C13 C11 118.7(12) . .
N18 C13 C12 107.3(12) . .
C12 C13 C11 133.8(14) . .
N14 C17 C58 123.9(15) . .
N10 C17 N14 112.4(13) . .
N10 C17 C58 123.4(13) . .
N14 C18 C19 116.1(14) . .
C25 C18 N14 110.4(12) . .
C25 C18 C19 133.5(15) . .
O7 C19 O11 124.6(13) . .
O7 C19 C18 116.5(15) . .
O11 C19 C18 118.9(16) . .
C31 O20 Er2 151.8(11) . .
C28 C21 C27 127.3(18) . .
C28 C21 C15 114.5(17) . .
C15 C21 C27 118.1(16) . .
O5 C22 C4 118.6(13) . .
O4 C22 O5 124.4(14) . .
O4 C22 C4 116.9(14) . .
N4 C23 N8 113.4(13) . .
N4 C23 C59 126.6(13) . .
N8 C23 C59 120.0(15) . .
N10 C25 C9 116.2(13) . .
C18 C25 N10 107.0(14) . .
C18 C25 C9 136.7(13) . .
N1 C26 C5 123.5(9) . .
N1 C26 C5 123.5(9) 7_655 .
N1 C26 N1 113.0(18) 7_655 .
C32 C27 C21 124.6(19) . .
C32 C27 C45 117.5(19) . .
C45 C27 C21 117.9(17) . .
C16 C28 C21 124.5(19) . .
C2 O29 Er1 138.0(10) . 1_545
O16 C31 C1 118.8(12) . .
O16 C31 O20 123.7(14) . .
O20 C31 C1 116.9(15) . .
C27 C32 C10 119(2) . .
C50 N34 Zn2 117.6(14) . .
C50 N34 C16 115.1(16) . .
C16 N34 Zn2 127.2(12) . .
N18 C36 N3 110.0(12) . .
N18 C36 C53 128.7(16) . .
N3 C36 C53 121.3(15) . .
C3 N44 C10 118(2) . .
C3 C45 C27 119(2) . .
N34 C50 C15 122(2) . .
N44 C3 C45 124(2) . .
N44 C10 C32 123(2) . .
C50 C15 C21 121.3(17) . .
C28 C16 N34 121.9(17) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O1 C6 1.304(17) .
O1 Er1 2.575(10) 5_666
O1 Zn2 2.381(10) 4_656
C6 Er1 2.958(16) 5_666
C6 O6 1.318(17) .
C6 C8 1.52(2) .
N14 Zn1 2.133(13) 8_565
N14 C17 1.413(17) .
N14 C18 1.397(19) .
Er1 O1 2.575(11) 5_666
Er1 C6 2.958(16) 5_666
Er1 O5 2.274(12) .
Er1 O6 2.425(10) .
Er1 O6 2.577(10) 5_666
Er1 O9 2.359(10) 1_565
Er1 O29 2.301(9) 1_565
Er1 O51 2.401(12) .
Er1 O18 2.365(11) .
Er2 O3 2.335(11) .
Er2 O3 2.335(11) 7_655
Er2 O11 2.335(12) .
Er2 O11 2.335(12) 7_655
Er2 O20 2.272(10) .
Er2 O20 2.272(10) 7_655
Er2 O2 2.49(2) .
Zn1 N14 2.133(13) 8_566
Zn1 O16 2.293(10) .
Zn1 O4 2.226(10) .
Zn1 O7 2.271(11) 8_566
Zn1 N8 2.167(12) .
Zn1 N1 2.130(12) .
Zn2 O1 2.381(10) 4_646
Zn2 O12 2.201(11) .
Zn2 N18 2.089(13) .
Zn2 N4 2.058(12) 4_646
Zn2 N34 2.103(15) .
Zn3 N10 2.065(13) .
Zn3 O15 2.210(11) .
Zn3 O8 2.059(13) .
Zn3 N3 2.069(13) .
Zn3 O10 2.164(11) .
O3 C9 1.267(17) .
O5 C22 1.291(18) .
O6 Er1 2.577(10) 5_666
O9 Er1 2.359(10) 1_545
O9 C11 1.278(17) .
N10 C17 1.36(2) .
N10 C25 1.450(18) .
O12 C11 1.309(18) .
O15 C2 1.308(17) .
O16 C31 1.284(19) .
N18 C13 1.393(19) .
N18 C36 1.364(18) .
N4 Zn2 2.058(12) 4_656
N4 C8 1.411(18) .
N4 C23 1.35(2) .
O4 C22 1.278(17) .
O7 Zn1 2.271(11) 8_565
O7 C19 1.25(2) .
N8 C4 1.434(19) .
N8 C23 1.404(17) .
C9 O10 1.318(17) .
C9 C25 1.51(2) .
C5 C26 1.54(3) .
C11 C13 1.53(2) .
C12 C2 1.49(2) .
C12 N3 1.419(19) .
C12 C13 1.40(2) .
C2 O29 1.289(17) .
N3 C36 1.42(2) .
C4 C8 1.441(19) .
C4 C22 1.513(19) .
N1 C1 1.393(17) .
N1 C26 1.367(16) .
O11 C19 1.31(2) .
C1 C1 1.44(3) 7_655
C1 C31 1.52(2) .
C17 C58 1.50(2) .
C18 C19 1.552(18) .
C18 C25 1.39(2) .
O20 C31 1.334(17) .
C21 C27 1.51(3) .
C21 C28 1.38(2) .
C21 C15 1.45(3) .
C23 C59 1.51(2) .
C26 N1 1.367(16) 7_655
C27 C32 1.42(3) .
C27 C45 1.48(3) .
C28 C16 1.31(3) .
O29 Er1 2.301(9) 1_545
C32 C10 1.44(3) .
N34 C50 1.34(2) .
N34 C16 1.50(3) .
C36 C53 1.47(2) .
N44 C3 1.37(3) .
N44 C10 1.40(3) .
C45 C3 1.42(3) .
C50 C15 1.42(3) .
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 0.250 0.250 0.103 1205 687 ' '
2 0.750 0.750 -0.122 1205 668 ' '
