# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_a
_database_code_depnum_ccdc_archive 'CCDC 2072135'
loop_
_audit_author_name
_audit_author_address
'Wenhua Zhu'
;Hubei University
China
;
_audit_update_record             
;
2021-03-22 deposited with the CCDC.	2021-05-27 downloaded from the CCDC.
;
_audit_creation_date             2020-10-07
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelxl_version_number           2014/6
_chemical_name_common            {[YFe(CN)6](2-PNO)5}(H2O)4,14Jul01j
_chemical_name_systematic        ?
_chemical_formula_moiety         'C36 H35 Fe N11 O5 Y, 4(H2 O)'
_chemical_formula_sum            'C36 H43 Fe N11 O9 Y'
_chemical_formula_weight         918.57
_chemical_absolute_configuration ?
_chemical_melting_point          ?
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'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Y Y -2.7962 3.5667 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_H-M_alt        'C 1 c 1'
_space_group_name_Hall           'C -2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'

_cell_length_a                   17.497(3)
_cell_length_b                   12.705(2)
_cell_length_c                   20.349(4)
_cell_angle_alpha                90
_cell_angle_beta                 94.869(5)
_cell_angle_gamma                90
_cell_volume                     4507.5(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1505
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      21.6497
_cell_measurement_theta_min      3.2089
_shelx_estimated_absorpt_T_max   0.711
_shelx_estimated_absorpt_T_min   0.681
_exptl_absorpt_coefficient_mu    1.663
_exptl_absorpt_correction_T_max  0.710
_exptl_absorpt_correction_T_min  0.680
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.354
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1892
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.22
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1056
_diffrn_reflns_av_unetI/netI     0.1602
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            10623
_diffrn_reflns_point_group_measured_fraction_full 0.821
_diffrn_reflns_point_group_measured_fraction_max 0.819
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.322
_diffrn_reflns_theta_min         3.207
_diffrn_ambient_temperature      296.5
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.983
_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_source                   'fine-focus sealed tube'
_reflns_Friedel_coverage         0.665
_reflns_Friedel_fraction_full    0.656
_reflns_Friedel_fraction_max     0.655
_reflns_number_gt                3876
_reflns_number_total             6724
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.622
_refine_diff_density_min         -0.536
_refine_diff_density_rms         0.083
_refine_ls_abs_structure_details 
;
 Flack x determined using 1149 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.029(8)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     547
_refine_ls_number_reflns         6724
_refine_ls_number_restraints     15
_refine_ls_R_factor_all          0.1470
_refine_ls_R_factor_gt           0.0624
_refine_ls_restrained_S_all      0.998
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0306P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0904
_refine_ls_wR_factor_ref         0.1153
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All O(H,H,H,H,H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 O6-H6A = O6-H6B
 0.96 with sigma of 0.02
 H6A-H6B
 1.52 with sigma of 0.02
 O7-H7A = O7-H7B
 0.96 with sigma of 0.02
 H7A-H7B
 1.52 with sigma of 0.02
 O8-H8B = O8-H8A
 0.96 with sigma of 0.02
 H8B-H8A
 1.52 with sigma of 0.02
 O9-H9B = O9-H9A
 0.96 with sigma of 0.02
 H9B-H9A
 1.52 with sigma of 0.02
 H9A-H28
 2 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uiso(H7A) = Uiso(H7B)
Uiso(H8B) = Uiso(H8A)
Uiso(H9B) = Uiso(H9A)
Uiso(H6A) = Uiso(H6B)
4.a Me refined with riding coordinates:
 C18(H18A,H18B,H18C), C30(H30A,H30B,H30C), C12(H12A,H12B,H12C), C24(H24A,H24B,
 H24C), C36(H36A,H36B,H36C)
4.b Aromatic/amide H refined with riding coordinates:
 C10(H10), C11(H11), C29(H29), C8(H8), C9(H9), C17(H17), C23(H23), C26(H26),
 C28(H28), C35(H35), C14(H14), C16(H16), C32(H32), C21(H21), C34(H34), C15(H15),
  C27(H27), C33(H33), C20(H20), C22(H22)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Y1 Y 0.15341(6) 0.42351(8) 0.02799(6) 0.0326(3) Uani 1 1 d . . . . .
Fe1 Fe -0.09934(9) 0.18056(13) 0.03468(10) 0.0357(5) Uani 1 1 d . . . . .
O5 O 0.2247(4) 0.3284(6) 0.1046(5) 0.046(2) Uani 1 1 d . . . . .
N1 N 0.0427(5) 0.3228(8) 0.0353(6) 0.045(3) Uani 1 1 d . . . . .
C6 C -0.0444(7) 0.0834(11) 0.0945(8) 0.053(4) Uani 1 1 d . . . . .
N9 N 0.0296(5) 0.5814(9) -0.0544(6) 0.049(3) Uani 1 1 d . . . . .
O1 O 0.1959(4) 0.2770(6) -0.0225(4) 0.050(2) Uani 1 1 d . . . . .
O3 O 0.0669(4) 0.5581(6) 0.0040(5) 0.045(3) Uani 1 1 d . . . . .
C2 C -0.1864(6) 0.0915(9) 0.0317(7) 0.039(3) Uani 1 1 d . . . . .
C1 C -0.0113(7) 0.2695(10) 0.0356(7) 0.039(4) Uani 1 1 d . . . . .
N3 N -0.0402(7) 0.0558(10) -0.0807(8) 0.076(4) Uani 1 1 d . . . . .
O2 O 0.1467(5) 0.4550(6) -0.0832(4) 0.047(2) Uani 1 1 d . . . . .
C5 C -0.1347(7) 0.2613(9) 0.1079(8) 0.043(4) Uani 1 1 d . . . . .
N4 N -0.1829(6) 0.3322(9) -0.0670(7) 0.068(4) Uani 1 1 d . . . . .
N7 N 0.2114(7) 0.1798(9) 0.0012(6) 0.058(3) Uani 1 1 d . . . . .
N5 N -0.1523(7) 0.3085(9) 0.1517(7) 0.061(3) Uani 1 1 d . . . . .
N10 N 0.0708(7) 0.5520(9) 0.1432(6) 0.065(4) Uani 1 1 d . . . . .
N6 N -0.0116(7) 0.0261(11) 0.1293(8) 0.102(6) Uani 1 1 d . . . . .
C25 C 0.0786(9) 0.6536(11) 0.1451(8) 0.070(5) Uani 1 1 d . . . . .
C7 C 0.2822(9) 0.1457(14) 0.0136(8) 0.072(5) Uani 1 1 d . . . . .
N2 N -0.2385(6) 0.0356(9) 0.0312(7) 0.055(4) Uani 1 1 d . . . . .
C10 C 0.1644(11) 0.0156(10) 0.0332(11) 0.087(6) Uani 1 1 d . . . . .
H10 H 0.1228 -0.0277 0.0396 0.105 Uiso 1 1 calc R . . . .
O4 O 0.1305(4) 0.4920(7) 0.1275(4) 0.050(3) Uani 1 1 d . . . . .
C3 C -0.0632(7) 0.1023(10) -0.0378(9) 0.059(5) Uani 1 1 d . . . . .
C11 C 0.1521(10) 0.1147(10) 0.0100(9) 0.076(6) Uani 1 1 d . . . . .
H11 H 0.1021 0.1382 0.0000 0.092 Uiso 1 1 calc R . . . .
C4 C -0.1536(7) 0.2742(9) -0.0290(8) 0.043(4) Uani 1 1 d . . . . .
C29 C 0.0048(8) 0.4985(12) 0.1583(8) 0.066(5) Uani 1 1 d . . . . .
H29 H 0.0029 0.4253 0.1573 0.079 Uiso 1 1 calc R . . . .
C8 C 0.2959(11) 0.0450(14) 0.0378(9) 0.078(5) Uani 1 1 d . . . . .
H8 H 0.3460 0.0221 0.0480 0.093 Uiso 1 1 calc R . . . .
C9 C 0.2357(12) -0.0207(14) 0.0469(10) 0.091(6) Uani 1 1 d . . . . .
H9 H 0.2442 -0.0890 0.0622 0.109 Uiso 1 1 calc R . . . .
N11 N 0.2564(6) 0.3364(8) 0.1663(7) 0.052(3) Uani 1 1 d . . . . .
N8 N 0.1890(7) 0.4045(8) -0.1259(6) 0.053(3) Uani 1 1 d . . . . .
C18 C 0.0758(8) 0.2965(13) -0.1556(9) 0.090(6) Uani 1 1 d . . . . .
H18A H 0.0555 0.3427 -0.1241 0.135 Uiso 1 1 calc R . . . .
H18B H 0.0467 0.3040 -0.1975 0.135 Uiso 1 1 calc R . . . .
H18C H 0.0726 0.2250 -0.1408 0.135 Uiso 1 1 calc R . . . .
C17 C 0.2633(9) 0.4347(11) -0.1275(8) 0.066(4) Uani 1 1 d . . . . .
H17 H 0.2828 0.4899 -0.1012 0.079 Uiso 1 1 calc R . . . .
C23 C -0.0290(7) 0.5202(11) -0.0790(9) 0.060(4) Uani 1 1 d . . . . .
H23 H -0.0439 0.4618 -0.0556 0.073 Uiso 1 1 calc R . . . .
C19 C 0.0507(8) 0.6692(12) -0.0872(9) 0.061(4) Uani 1 1 d . . . . .
C26 C 0.0143(10) 0.7157(14) 0.1633(9) 0.083(6) Uani 1 1 d . . . . .
H26 H 0.0173 0.7887 0.1653 0.099 Uiso 1 1 calc R . . . .
C31 C 0.2279(9) 0.2812(13) 0.2124(9) 0.066(5) Uani 1 1 d . . . . .
C28 C -0.0563(8) 0.5550(13) 0.1747(8) 0.077(5) Uani 1 1 d . . . . .
H28 H -0.1014 0.5212 0.1839 0.093 Uiso 1 1 calc DR . . . .
C13 C 0.1570(10) 0.3237(11) -0.1625(7) 0.065(5) Uani 1 1 d . . . . .
C35 C 0.3183(8) 0.3974(10) 0.1780(8) 0.056(4) Uani 1 1 d . . . . .
H35 H 0.3360 0.4379 0.1444 0.067 Uiso 1 1 calc R . . . .
C14 C 0.2023(12) 0.2734(13) -0.2032(9) 0.088(6) Uani 1 1 d . . . . .
H14 H 0.1828 0.2177 -0.2290 0.106 Uiso 1 1 calc R . . . .
C30 C 0.1479(8) 0.7037(12) 0.1297(8) 0.082(5) Uani 1 1 d . . . . .
H30A H 0.1427 0.7786 0.1338 0.123 Uiso 1 1 calc R . . . .
H30B H 0.1897 0.6796 0.1595 0.123 Uiso 1 1 calc R . . . .
H30C H 0.1580 0.6867 0.0853 0.123 Uiso 1 1 calc R . . . .
C16 C 0.3095(10) 0.3825(13) -0.1685(10) 0.084(6) Uani 1 1 d . . . . .
H16 H 0.3609 0.4002 -0.1702 0.101 Uiso 1 1 calc R . . . .
C32 C 0.2646(12) 0.2822(15) 0.2768(9) 0.091(6) Uani 1 1 d . . . . .
H32 H 0.2440 0.2438 0.3100 0.109 Uiso 1 1 calc R . . . .
C12 C 0.3427(8) 0.2258(13) 0.0015(9) 0.090(6) Uani 1 1 d . . . . .
H12A H 0.3926 0.1955 0.0115 0.135 Uiso 1 1 calc R . . . .
H12B H 0.3371 0.2472 -0.0439 0.135 Uiso 1 1 calc R . . . .
H12C H 0.3369 0.2860 0.0293 0.135 Uiso 1 1 calc R . . . .
C21 C -0.0458(11) 0.6320(17) -0.1729(10) 0.099(7) Uani 1 1 d . . . . .
H21 H -0.0719 0.6498 -0.2131 0.119 Uiso 1 1 calc R . . . .
C34 C 0.3550(11) 0.3996(14) 0.2396(11) 0.091(6) Uani 1 1 d . . . . .
H34 H 0.3979 0.4423 0.2481 0.110 Uiso 1 1 calc R . . . .
C15 C 0.2763(13) 0.3043(15) -0.2061(10) 0.097(6) Uani 1 1 d . . . . .
H15 H 0.3057 0.2700 -0.2356 0.117 Uiso 1 1 calc R . . . .
C27 C -0.0510(11) 0.6642(14) 0.1776(11) 0.107(7) Uani 1 1 d . . . . .
H27 H -0.0927 0.7030 0.1895 0.128 Uiso 1 1 calc R . . . .
C33 C 0.3291(13) 0.3383(17) 0.2904(12) 0.114(8) Uani 1 1 d . . . . .
H33 H 0.3556 0.3364 0.3320 0.137 Uiso 1 1 calc R . . . .
C20 C 0.0130(9) 0.6908(13) -0.1467(9) 0.082(6) Uani 1 1 d . . . . .
H20 H 0.0285 0.7486 -0.1703 0.099 Uiso 1 1 calc R . . . .
C24 C 0.1159(9) 0.7335(11) -0.0577(9) 0.103(7) Uani 1 1 d . . . . .
H24A H 0.1340 0.7045 -0.0157 0.155 Uiso 1 1 calc R . . . .
H24B H 0.1566 0.7330 -0.0864 0.155 Uiso 1 1 calc R . . . .
H24C H 0.0990 0.8046 -0.0519 0.155 Uiso 1 1 calc R . . . .
C22 C -0.0661(8) 0.5448(14) -0.1383(9) 0.082(6) Uani 1 1 d . . . . .
H22 H -0.1059 0.5020 -0.1558 0.099 Uiso 1 1 calc R . . . .
C36 C 0.1588(9) 0.2190(12) 0.1960(9) 0.094(6) Uani 1 1 d . . . . .
H36A H 0.1449 0.1830 0.2348 0.141 Uiso 1 1 calc R . . . .
H36B H 0.1177 0.2647 0.1800 0.141 Uiso 1 1 calc R . . . .
H36C H 0.1683 0.1684 0.1627 0.141 Uiso 1 1 calc R . . . .
O6 O 0.0728(6) -0.0308(11) -0.1612(8) 0.107(4) Uani 1 1 d D . . . .
O9 O -0.2382(6) 0.4696(9) 0.2269(7) 0.092(4) Uani 1 1 d D . . . .
O8 O 0.1046(6) -0.0558(8) 0.2188(7) 0.090(4) Uani 1 1 d D . . . .
O7 O -0.2689(6) 0.4961(11) -0.1394(7) 0.114(5) Uani 1 1 d D . . . .
H9A H -0.192(4) 0.508(9) 0.237(4) 0.136 Uiso 1 1 d DR . . . .
H9B H -0.222(6) 0.404(7) 0.209(9) 0.136 Uiso 1 1 d DR . . . .
H8A H 0.064(5) -0.005(8) 0.211(9) 0.136 Uiso 1 1 d DR . . . .
H8B H 0.081(7) -0.115(7) 0.238(9) 0.136 Uiso 1 1 d DR . . . .
H7A H -0.250(7) 0.430(7) -0.122(9) 0.136 Uiso 1 1 d DR . . . .
H7B H -0.321(3) 0.500(11) -0.131(9) 0.136 Uiso 1 1 d DR . . . .
H6A H 0.056(7) 0.041(4) -0.166(10) 0.136 Uiso 1 1 d DR . . . .
H6B H 0.027(5) -0.068(9) -0.153(10) 0.136 Uiso 1 1 d DR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Y1 O5 2.262(8) . ?
Y1 N1 2.337(9) . ?
Y1 O1 2.281(8) . ?
Y1 O3 2.308(8) . ?
Y1 O2 2.292(9) . ?
Y1 N2 2.364(11) 3 ?
Y1 O4 2.270(9) . ?
Fe1 C6 1.932(15) . ?
Fe1 C2 1.894(11) . ?
Fe1 C1 1.910(13) . ?
Fe1 C5 1.953(15) . ?
Fe1 C3 1.929(18) . ?
Fe1 C4 1.945(14) . ?
O5 N11 1.332(13) . ?
N1 C1 1.162(13) . ?
C6 N6 1.136(15) . ?
N9 O3 1.339(13) . ?
N9 C23 1.349(14) . ?
N9 C19 1.367(17) . ?
O1 N7 1.345(11) . ?
C2 N2 1.156(13) . ?
N3 C3 1.154(17) . ?
O2 N8 1.350(13) . ?
C5 N5 1.136(16) . ?
N4 C4 1.156(15) . ?
N7 C7 1.318(16) . ?
N7 C11 1.350(16) . ?
N10 C25 1.298(16) . ?
N10 O4 1.353(13) . ?
N10 C29 1.397(16) . ?
C25 C26 1.45(2) . ?
C25 C30 1.429(18) . ?
C7 C8 1.38(2) . ?
C7 C12 1.50(2) . ?
N2 Y1 2.364(11) 3_445 ?
C10 H10 0.9300 . ?
C10 C11 1.355(17) . ?
C10 C9 1.34(2) . ?
C11 H11 0.9300 . ?
C29 H29 0.9300 . ?
C29 C28 1.353(17) . ?
C8 H8 0.9300 . ?
C8 C9 1.37(2) . ?
C9 H9 0.9300 . ?
N11 C31 1.304(18) . ?
N11 C35 1.336(14) . ?
N8 C17 1.359(16) . ?
N8 C13 1.360(16) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C18 C13 1.481(19) . ?
C17 H17 0.9300 . ?
C17 C16 1.38(2) . ?
C23 H23 0.9300 . ?
C23 C22 1.36(2) . ?
C19 C20 1.36(2) . ?
C19 C24 1.488(17) . ?
C26 H26 0.9300 . ?
C26 C27 1.37(2) . ?
C31 C32 1.41(2) . ?
C31 C36 1.460(19) . ?
C28 H28 0.9300 . ?
C28 C27 1.39(2) . ?
C13 C14 1.35(2) . ?
C35 H35 0.9300 . ?
C35 C34 1.36(2) . ?
C14 H14 0.9300 . ?
C14 C15 1.36(2) . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C16 H16 0.9300 . ?
C16 C15 1.36(2) . ?
C32 H32 0.9300 . ?
C32 C33 1.34(2) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C21 H21 0.9300 . ?
C21 C20 1.34(2) . ?
C21 C22 1.38(2) . ?
C34 H34 0.9300 . ?
C34 C33 1.40(3) . ?
C15 H15 0.9300 . ?
C27 H27 0.9300 . ?
C33 H33 0.9300 . ?
C20 H20 0.9300 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C22 H22 0.9300 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
O6 H6A 0.96(3) . ?
O6 H6B 0.96(3) . ?
O9 H9A 0.95(3) . ?
O9 H9B 0.96(3) . ?
O8 H8A 0.96(3) . ?
O8 H8B 0.96(3) . ?
O7 H7A 0.96(3) . ?
O7 H7B 0.95(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O5 Y1 N1 94.3(3) . . ?
O5 Y1 O1 72.1(3) . . ?
O5 Y1 O3 148.7(3) . . ?
O5 Y1 O2 138.9(3) . . ?
O5 Y1 N2 84.8(4) . 3 ?
O5 Y1 O4 73.7(3) . . ?
N1 Y1 N2 173.6(5) . 3 ?
O1 Y1 N1 83.4(3) . . ?
O1 Y1 O3 137.9(3) . . ?
O1 Y1 O2 71.9(3) . . ?
O1 Y1 N2 102.4(3) . 3 ?
O3 Y1 N1 83.5(3) . . ?
O3 Y1 N2 93.9(3) . 3 ?
O2 Y1 N1 100.6(3) . . ?
O2 Y1 O3 71.6(3) . . ?
O2 Y1 N2 84.0(4) . 3 ?
O4 Y1 N1 86.7(3) . . ?
O4 Y1 O1 143.4(3) . . ?
O4 Y1 O3 75.1(3) . . ?
O4 Y1 O2 144.7(3) . . ?
O4 Y1 N2 86.9(4) . 3 ?
C6 Fe1 C5 91.6(6) . . ?
C6 Fe1 C4 177.3(6) . . ?
C2 Fe1 C6 89.6(5) . . ?
C2 Fe1 C1 178.7(6) . . ?
C2 Fe1 C5 91.9(5) . . ?
C2 Fe1 C3 89.0(5) . . ?
C2 Fe1 C4 89.9(5) . . ?
C1 Fe1 C6 90.8(5) . . ?
C1 Fe1 C5 89.4(5) . . ?
C1 Fe1 C3 89.7(5) . . ?
C1 Fe1 C4 89.6(5) . . ?
C3 Fe1 C6 88.6(6) . . ?
C3 Fe1 C5 179.1(6) . . ?
C3 Fe1 C4 88.8(6) . . ?
C4 Fe1 C5 91.1(6) . . ?
N11 O5 Y1 140.3(7) . . ?
C1 N1 Y1 175.9(10) . . ?
N6 C6 Fe1 179.3(16) . . ?
O3 N9 C23 120.0(11) . . ?
O3 N9 C19 118.9(11) . . ?
C23 N9 C19 121.1(13) . . ?
N7 O1 Y1 130.6(7) . . ?
N9 O3 Y1 127.8(7) . . ?
N2 C2 Fe1 178.3(12) . . ?
N1 C1 Fe1 178.9(12) . . ?
N8 O2 Y1 124.5(7) . . ?
N5 C5 Fe1 177.2(13) . . ?
O1 N7 C11 118.5(11) . . ?
C7 N7 O1 121.9(13) . . ?
C7 N7 C11 119.6(14) . . ?
C25 N10 O4 119.1(13) . . ?
C25 N10 C29 124.3(14) . . ?
O4 N10 C29 116.5(11) . . ?
N10 C25 C26 117.9(16) . . ?
N10 C25 C30 121.7(16) . . ?
C30 C25 C26 120.4(14) . . ?
N7 C7 C8 120.2(17) . . ?
N7 C7 C12 114.2(15) . . ?
C8 C7 C12 125.6(16) . . ?
C2 N2 Y1 178.7(12) . 3_445 ?
C11 C10 H10 119.7 . . ?
C9 C10 H10 119.7 . . ?
C9 C10 C11 120.7(17) . . ?
N10 O4 Y1 128.7(7) . . ?
N3 C3 Fe1 178.7(13) . . ?
N7 C11 C10 121.0(15) . . ?
N7 C11 H11 119.5 . . ?
C10 C11 H11 119.5 . . ?
N4 C4 Fe1 177.0(12) . . ?
N10 C29 H29 120.6 . . ?
C28 C29 N10 118.8(14) . . ?
C28 C29 H29 120.6 . . ?
C7 C8 H8 120.0 . . ?
C9 C8 C7 120.0(15) . . ?
C9 C8 H8 120.0 . . ?
C10 C9 C8 118.5(16) . . ?
C10 C9 H9 120.8 . . ?
C8 C9 H9 120.8 . . ?
O5 N11 C35 118.6(12) . . ?
C31 N11 O5 118.9(13) . . ?
C31 N11 C35 122.5(15) . . ?
O2 N8 C17 117.4(11) . . ?
O2 N8 C13 119.2(12) . . ?
C17 N8 C13 123.3(14) . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C13 C18 H18A 109.5 . . ?
C13 C18 H18B 109.5 . . ?
C13 C18 H18C 109.5 . . ?
N8 C17 H17 120.3 . . ?
N8 C17 C16 119.4(15) . . ?
C16 C17 H17 120.3 . . ?
N9 C23 H23 120.4 . . ?
N9 C23 C22 119.2(14) . . ?
C22 C23 H23 120.4 . . ?
N9 C19 C24 118.7(14) . . ?
C20 C19 N9 118.1(14) . . ?
C20 C19 C24 123.2(16) . . ?
C25 C26 H26 120.9 . . ?
C27 C26 C25 118.3(16) . . ?
C27 C26 H26 120.9 . . ?
N11 C31 C32 119.5(17) . . ?
N11 C31 C36 119.2(16) . . ?
C32 C31 C36 121.3(19) . . ?
C29 C28 H28 120.4 . . ?
C29 C28 C27 119.2(15) . . ?
C27 C28 H28 120.4 . . ?
N8 C13 C18 118.6(14) . . ?
C14 C13 N8 117.2(16) . . ?
C14 C13 C18 124.3(16) . . ?
N11 C35 H35 120.4 . . ?
N11 C35 C34 119.3(16) . . ?
C34 C35 H35 120.4 . . ?
C13 C14 H14 120.0 . . ?
C13 C14 C15 120.0(16) . . ?
C15 C14 H14 120.0 . . ?
C25 C30 H30A 109.5 . . ?
C25 C30 H30B 109.5 . . ?
C25 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C17 C16 H16 121.7 . . ?
C15 C16 C17 116.7(16) . . ?
C15 C16 H16 121.7 . . ?
C31 C32 H32 119.8 . . ?
C33 C32 C31 120(2) . . ?
C33 C32 H32 119.8 . . ?
C7 C12 H12A 109.5 . . ?
C7 C12 H12B 109.5 . . ?
C7 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C20 C21 H21 121.1 . . ?
C20 C21 C22 117.9(17) . . ?
C22 C21 H21 121.1 . . ?
C35 C34 H34 119.6 . . ?
C35 C34 C33 120.8(19) . . ?
C33 C34 H34 119.6 . . ?
C14 C15 H15 118.3 . . ?
C16 C15 C14 123.4(17) . . ?
C16 C15 H15 118.3 . . ?
C26 C27 C28 121.4(17) . . ?
C26 C27 H27 119.3 . . ?
C28 C27 H27 119.3 . . ?
C32 C33 C34 117(2) . . ?
C32 C33 H33 121.3 . . ?
C34 C33 H33 121.3 . . ?
C19 C20 H20 118.7 . . ?
C21 C20 C19 122.6(17) . . ?
C21 C20 H20 118.7 . . ?
C19 C24 H24A 109.5 . . ?
C19 C24 H24B 109.5 . . ?
C19 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C22 C21 121.0(15) . . ?
C23 C22 H22 119.5 . . ?
C21 C22 H22 119.5 . . ?
C31 C36 H36A 109.5 . . ?
C31 C36 H36B 109.5 . . ?
C31 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
H6A O6 H6B 103(4) . . ?
H9A O9 H9B 105(4) . . ?
H8A O8 H8B 105(4) . . ?
H7A O7 H7B 106(4) . . ?

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
O9 H9B N5 0.96(3) 2.14(7) 3.031(17) 154(12) .
O8 H8A N6 0.96(3) 2.08(14) 2.813(17) 132(15) .
O7 H7A N4 0.96(3) 1.99(7) 2.898(16) 158(15) .
O7 H7B O6 0.95(3) 1.94(10) 2.790(17) 147(17) 3_455

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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Y1 O5 N11 C31 109.8(13) . . . . ?
Y1 O5 N11 C35 -73.0(16) . . . . ?
Y1 O1 N7 C7 -105.8(13) . . . . ?
Y1 O1 N7 C11 76.7(15) . . . . ?
Y1 O2 N8 C17 -77.6(12) . . . . ?
Y1 O2 N8 C13 99.3(12) . . . . ?
O5 N11 C31 C32 174.8(12) . . . . ?
O5 N11 C31 C36 -5(2) . . . . ?
O5 N11 C35 C34 -174.6(13) . . . . ?
N9 C23 C22 C21 -1(3) . . . . ?
N9 C19 C20 C21 3(3) . . . . ?
O1 N7 C7 C8 -179.9(13) . . . . ?
O1 N7 C7 C12 2(2) . . . . ?
O1 N7 C11 C10 179.4(15) . . . . ?
O3 N9 C23 C22 -179.9(13) . . . . ?
O3 N9 C19 C20 179.2(13) . . . . ?
O3 N9 C19 C24 2(2) . . . . ?
O2 N8 C17 C16 177.5(13) . . . . ?
O2 N8 C13 C18 2.0(19) . . . . ?
O2 N8 C13 C14 -178.1(13) . . . . ?
N7 C7 C8 C9 2(3) . . . . ?
N10 C25 C26 C27 0(3) . . . . ?
N10 C29 C28 C27 -2(3) . . . . ?
C25 N10 O4 Y1 -96.6(13) . . . . ?
C25 N10 C29 C28 2(2) . . . . ?
C25 C26 C27 C28 0(3) . . . . ?
C7 N7 C11 C10 2(2) . . . . ?
C7 C8 C9 C10 -1(3) . . . . ?
O4 N10 C25 C26 -178.8(13) . . . . ?
O4 N10 C25 C30 1(2) . . . . ?
O4 N10 C29 C28 179.7(13) . . . . ?
C11 N7 C7 C8 -2(2) . . . . ?
C11 N7 C7 C12 179.8(15) . . . . ?
C11 C10 C9 C8 1(3) . . . . ?
C29 N10 C25 C26 -1(2) . . . . ?
C29 N10 C25 C30 179.3(15) . . . . ?
C29 N10 O4 Y1 85.4(14) . . . . ?
C29 C28 C27 C26 1(3) . . . . ?
C9 C10 C11 N7 -1(3) . . . . ?
N11 C31 C32 C33 -1(3) . . . . ?
N11 C35 C34 C33 0(3) . . . . ?
N8 C17 C16 C15 1(2) . . . . ?
N8 C13 C14 C15 0(3) . . . . ?
C18 C13 C14 C15 179.9(16) . . . . ?
C17 N8 C13 C18 178.7(13) . . . . ?
C17 N8 C13 C14 -1(2) . . . . ?
C17 C16 C15 C14 -3(3) . . . . ?
C23 N9 O3 Y1 73.9(13) . . . . ?
C23 N9 C19 C20 -3(2) . . . . ?
C23 N9 C19 C24 -179.9(13) . . . . ?
C19 N9 O3 Y1 -107.9(12) . . . . ?
C19 N9 C23 C22 2(2) . . . . ?
C31 N11 C35 C34 2(2) . . . . ?
C31 C32 C33 C34 4(3) . . . . ?
C13 N8 C17 C16 1(2) . . . . ?
C13 C14 C15 C16 2(3) . . . . ?
C35 N11 C31 C32 -2(2) . . . . ?
C35 N11 C31 C36 178.1(12) . . . . ?
C35 C34 C33 C32 -4(3) . . . . ?
C30 C25 C26 C27 179.9(17) . . . . ?
C12 C7 C8 C9 179.7(18) . . . . ?
C20 C21 C22 C23 1(3) . . . . ?
C24 C19 C20 C21 180.0(17) . . . . ?
C22 C21 C20 C19 -2(3) . . . . ?
C36 C31 C32 C33 178.6(16) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_a_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2072150'
loop_
_audit_author_name
_audit_author_address
'Wenhua Zhu'
;Hubei University
China
;
_audit_update_record             
;
2021-03-22 deposited with the CCDC.	2021-05-27 downloaded from the CCDC.
;
_audit_creation_date             2020-10-08
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelxl_version_number           2014/6
_chemical_name_common            {[ErCo(CN)6](2-PNO)5}(H2O)4,DongXQ-15Oct28e
_chemical_name_systematic        ?
_chemical_formula_moiety         'C36 H35 Co Er N11 O5, 4(H2 O)'
_chemical_formula_sum            'C36 H43 Co Er N11 O9'
_chemical_formula_weight         1000.00
_chemical_absolute_configuration ?
_chemical_melting_point          ?
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'
Co Co 0.3494 0.9721 '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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_H-M_alt        'C 1 c 1'
_space_group_name_Hall           'C -2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'

_cell_length_a                   17.3220(8)
_cell_length_b                   12.6628(7)
_cell_length_c                   20.3253(10)
_cell_angle_alpha                90
_cell_angle_beta                 95.072(2)
_cell_angle_gamma                90
_cell_volume                     4440.8(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3947
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      24.1692
_cell_measurement_theta_min      2.9071
_shelx_estimated_absorpt_T_max   0.709
_shelx_estimated_absorpt_T_min   0.596
_exptl_absorpt_coefficient_mu    2.311
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6390
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2012)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.496
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2012
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.16
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0624
_diffrn_reflns_av_unetI/netI     0.0852
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            13838
_diffrn_reflns_point_group_measured_fraction_full 0.859
_diffrn_reflns_point_group_measured_fraction_max 0.856
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.398
_diffrn_reflns_theta_min         2.281
_diffrn_ambient_temperature      298.2
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_radiation_monochromator  'TRIUMPH curved crystal monochromator'
_diffrn_measurement_device_type  'PHOTON100 CMOS detector'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_reflns_Friedel_coverage         0.728
_reflns_Friedel_fraction_full    0.727
_reflns_Friedel_fraction_max     0.722
_reflns_number_gt                5720
_reflns_number_total             6994
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.909
_refine_diff_density_min         -1.037
_refine_diff_density_rms         0.176
_refine_ls_abs_structure_details 
;
 Flack x determined using 2036 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.030(10)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     326
_refine_ls_number_reflns         6994
_refine_ls_number_restraints     19
_refine_ls_R_factor_all          0.0768
_refine_ls_R_factor_gt           0.0511
_refine_ls_restrained_S_all      1.066
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0713P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1087
_refine_ls_wR_factor_ref         0.1331
_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All O(H,H,H,H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 O6-H6A = O6-H6B
 0.96 with sigma of 0.02
 H6A-H6B
 1.52 with sigma of 0.02
 O7-H7A = O7-H7B
 0.96 with sigma of 0.02
 H7A-H7B
 1.52 with sigma of 0.02
 O8-H8B = O8-H8A
 0.96 with sigma of 0.02
 H8B-H8A
 1.52 with sigma of 0.02
 O9-H9B = O9-H9A
 0.96 with sigma of 0.02
 H9B-H9A
 1.52 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uiso(H7A) = Uiso(H7B)
Uiso(H8A) = Uiso(H8B)
Uiso(H9B) = Uiso(H9A)
Uanis(C2) = Uanis(N2)
Uanis(C6) = Uanis(N6)
Uanis(C7) = Uanis(C8) = Uanis(C9) = Uanis(C10) = Uanis(C11) = Uanis(C12) =
Uanis(N7) = Uanis(O1)
Uanis(C13) = Uanis(C14) = Uanis(C15) = Uanis(C16) = Uanis(C17) = Uanis(C18) =
Uanis(N8) = Uanis(O2)
Uanis(C19) = Uanis(C20) = Uanis(C21) = Uanis(C22) = Uanis(C23) = Uanis(C24) =
Uanis(N9) = Uanis(O3)
Uanis(C25) = Uanis(C26) = Uanis(C27) = Uanis(C28) = Uanis(C29) = Uanis(C30) =
Uanis(N10) = Uanis(O4)
Uanis(C31) = Uanis(C32) = Uanis(C33) = Uanis(C34) = Uanis(C35) = Uanis(C36) =
Uanis(N11) = Uanis(O5)
4.a Me refined with riding coordinates:
 C18(H18A,H18B,H18C), C30(H30A,H30B,H30C), C12(H12A,H12B,H12C), C24(H24A,H24B,
 H24C), C36(H36A,H36B,H36C)
4.b Aromatic/amide H refined with riding coordinates:
 C10(H10), C11(H11), C29(H29), C8(H8), C9(H9), C17(H17), C23(H23), C26(H26),
 C28(H28), C35(H35), C14(H14), C16(H16), C32(H32), C21(H21), C34(H34), C15(H15),
  C27(H27), C33(H33), C20(H20), C22(H22)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Er1 Er 0.84659(3) 0.57619(5) 0.97204(3) 0.02617(18) Uani 1 1 d . . . . .
Co1 Co 1.09957(10) 0.81901(18) 0.96518(10) 0.0292(5) Uani 1 1 d . . . . .
O5 O 0.7730(7) 0.6730(11) 0.8958(6) 0.0594(17) Uani 1 1 d . . . . .
N1 N 0.9607(7) 0.6752(12) 0.9634(7) 0.042(4) Uani 1 1 d . . . . .
C6 C 1.0455(11) 0.914(2) 0.9054(11) 0.072(4) Uani 1 1 d . . . . .
N9 N 0.9711(8) 0.4181(14) 1.0544(8) 0.0582(17) Uani 1 1 d . . . . .
O1 O 0.8041(7) 0.7227(11) 1.0232(6) 0.0559(16) Uani 1 1 d . . . . .
O3 O 0.9343(8) 0.4401(12) 0.9972(7) 0.0582(17) Uani 1 1 d . . . . .
C2 C 1.1864(8) 0.9059(12) 0.9666(8) 0.033(2) Uani 1 1 d . . . . .
C1 C 1.0138(7) 0.7289(14) 0.9640(8) 0.033(4) Uani 1 1 d . . . . .
N3 N 1.0414(10) 0.9410(17) 1.0805(10) 0.076(6) Uani 1 1 d . . . . .
O2 O 0.8521(8) 0.5419(12) 1.0824(6) 0.0605(17) Uani 1 1 d . . . . .
C5 C 1.1340(7) 0.7411(14) 0.8936(8) 0.036(4) Uani 1 1 d . . . . .
N4 N 1.1816(9) 0.6693(14) 1.0657(8) 0.057(4) Uani 1 1 d . . . . .
N7 N 0.7882(8) 0.8222(14) 0.9985(7) 0.0559(16) Uani 1 1 d . . . . .
N5 N 1.1524(8) 0.6936(14) 0.8487(8) 0.056(4) Uani 1 1 d . . . . .
N10 N 0.9315(9) 0.4496(14) 0.8565(8) 0.0576(17) Uani 1 1 d . . . . .
N6 N 1.0107(9) 0.9770(16) 0.8735(9) 0.072(4) Uani 1 1 d . . . . .
C25 C 0.9246(10) 0.3470(18) 0.8538(9) 0.0576(17) Uani 1 1 d . . . . .
C7 C 0.7145(10) 0.8534(17) 0.9856(9) 0.0559(16) Uani 1 1 d . . . . .
N2 N 1.2394(7) 0.9615(11) 0.9668(7) 0.033(2) Uani 1 1 d . . . . .
C10 C 0.8354(12) 0.9875(15) 0.9660(10) 0.0559(16) Uani 1 1 d . . . . .
H10 H 0.8769 1.0302 0.9571 0.067 Uiso 1 1 calc R . . . .
O4 O 0.8696(7) 0.5080(12) 0.8724(6) 0.0576(17) Uani 1 1 d . . . . .
C3 C 1.0642(9) 0.8961(16) 1.0376(10) 0.050(5) Uani 1 1 d . . . . .
C11 C 0.8481(13) 0.8884(17) 0.9918(8) 0.0559(16) Uani 1 1 d . . . . .
H11 H 0.8984 0.8665 1.0047 0.067 Uiso 1 1 calc R . . . .
C4 C 1.1542(7) 0.7267(13) 1.0291(7) 0.029(3) Uani 1 1 d . . . . .
C29 C 0.9970(10) 0.5011(18) 0.8421(9) 0.0576(17) Uani 1 1 d . . . . .
H29 H 0.9999 0.5744 0.8442 0.069 Uiso 1 1 calc R . . . .
C8 C 0.7049(11) 0.9579(17) 0.9614(9) 0.0559(16) Uani 1 1 d . . . . .
H8 H 0.6551 0.9833 0.9501 0.067 Uiso 1 1 calc R . . . .
C9 C 0.7654(10) 1.0206(17) 0.9545(9) 0.0559(16) Uani 1 1 d . . . . .
H9 H 0.7568 1.0901 0.9409 0.067 Uiso 1 1 calc R . . . .
N11 N 0.7433(9) 0.6653(14) 0.8331(7) 0.0594(17) Uani 1 1 d . . . . .
N8 N 0.8109(10) 0.5943(14) 1.1245(7) 0.0605(17) Uani 1 1 d . . . . .
C18 C 0.9264(12) 0.7001(18) 1.1570(10) 0.0605(17) Uani 1 1 d . . . . .
H18A H 0.9414 0.7567 1.1869 0.091 Uiso 1 1 calc R . . . .
H18B H 0.9583 0.6394 1.1680 0.091 Uiso 1 1 calc R . . . .
H18C H 0.9330 0.7218 1.1126 0.091 Uiso 1 1 calc R . . . .
C17 C 0.7347(12) 0.5629(17) 1.1271(9) 0.0605(17) Uani 1 1 d . . . . .
H17 H 0.7151 0.5065 1.1015 0.073 Uiso 1 1 calc R . . . .
C23 C 1.0287(10) 0.4804(18) 1.0785(9) 0.0582(17) Uani 1 1 d . . . . .
H23 H 1.0430 0.5383 1.0542 0.070 Uiso 1 1 calc R . . . .
C19 C 0.9494(10) 0.3315(18) 1.0869(9) 0.0582(17) Uani 1 1 d . . . . .
C26 C 0.9896(10) 0.2897(17) 0.8375(9) 0.0576(17) Uani 1 1 d . . . . .
H26 H 0.9870 0.2164 0.8380 0.069 Uiso 1 1 calc R . . . .
C31 C 0.7738(12) 0.7238(19) 0.7863(10) 0.0594(17) Uani 1 1 d . . . . .
C28 C 1.0570(11) 0.4444(16) 0.8247(9) 0.0576(17) Uani 1 1 d . . . . .
H28 H 1.1017 0.4792 0.8147 0.069 Uiso 1 1 calc R . . . .
C13 C 0.8438(12) 0.6727(18) 1.1626(9) 0.0605(17) Uani 1 1 d . . . . .
C35 C 0.6785(11) 0.6017(17) 0.8208(10) 0.0594(17) Uani 1 1 d . . . . .
H35 H 0.6613 0.5603 0.8543 0.071 Uiso 1 1 calc R . . . .
C14 C 0.7963(11) 0.7249(17) 1.2034(9) 0.0605(17) Uani 1 1 d . . . . .
H14 H 0.8162 0.7811 1.2290 0.073 Uiso 1 1 calc R . . . .
C30 C 0.8510(10) 0.3004(17) 0.8701(9) 0.0576(17) Uani 1 1 d . . . . .
H30A H 0.8536 0.2250 0.8662 0.086 Uiso 1 1 calc R . . . .
H30B H 0.8418 0.3190 0.9145 0.086 Uiso 1 1 calc R . . . .
H30C H 0.8095 0.3269 0.8402 0.086 Uiso 1 1 calc R . . . .
C16 C 0.6882(12) 0.6153(17) 1.1674(9) 0.0605(17) Uani 1 1 d . . . . .
H16 H 0.6362 0.5974 1.1684 0.073 Uiso 1 1 calc R . . . .
C32 C 0.7342(11) 0.7140(18) 0.7229(10) 0.0594(17) Uani 1 1 d . . . . .
H32 H 0.7545 0.7476 0.6875 0.071 Uiso 1 1 calc R . . . .
C12 C 0.6534(11) 0.7732(17) 0.9962(9) 0.0559(16) Uani 1 1 d . . . . .
H12A H 0.6031 0.8037 0.9855 0.084 Uiso 1 1 calc R . . . .
H12B H 0.6596 0.7132 0.9683 0.084 Uiso 1 1 calc R . . . .
H12C H 0.6581 0.7512 1.0416 0.084 Uiso 1 1 calc R . . . .
C21 C 1.0474(10) 0.3701(17) 1.1720(10) 0.0582(17) Uani 1 1 d . . . . .
H21 H 1.0742 0.3527 1.2123 0.070 Uiso 1 1 calc R . . . .
C34 C 0.6406(11) 0.6002(17) 0.7601(9) 0.0594(17) Uani 1 1 d . . . . .
H34 H 0.5959 0.5600 0.7517 0.071 Uiso 1 1 calc R . . . .
C15 C 0.7211(12) 0.6957(17) 1.2066(9) 0.0605(17) Uani 1 1 d . . . . .
H15 H 0.6912 0.7304 1.2357 0.073 Uiso 1 1 calc R . . . .
C27 C 1.0544(10) 0.3348(17) 0.8213(9) 0.0576(17) Uani 1 1 d . . . . .
H27 H 1.0958 0.2954 0.8084 0.069 Uiso 1 1 calc R . . . .
C33 C 0.6685(10) 0.6582(18) 0.7115(9) 0.0594(17) Uani 1 1 d . . . . .
H33 H 0.6418 0.6593 0.6697 0.071 Uiso 1 1 calc R . . . .
C20 C 0.9895(10) 0.3075(17) 1.1463(9) 0.0582(17) Uani 1 1 d . . . . .
H20 H 0.9764 0.2473 1.1691 0.070 Uiso 1 1 calc R . . . .
C24 C 0.8853(10) 0.2690(17) 1.0583(9) 0.0582(17) Uani 1 1 d . . . . .
H24A H 0.8768 0.2105 1.0868 0.087 Uiso 1 1 calc R . . . .
H24B H 0.8395 0.3119 1.0531 0.087 Uiso 1 1 calc R . . . .
H24C H 0.8970 0.2430 1.0159 0.087 Uiso 1 1 calc R . . . .
C22 C 1.0671(10) 0.4591(18) 1.1393(9) 0.0582(17) Uani 1 1 d . . . . .
H22 H 1.1055 0.5042 1.1577 0.070 Uiso 1 1 calc R . . . .
C36 C 0.8407(10) 0.7793(17) 0.8038(9) 0.0594(17) Uani 1 1 d . . . . .
H36A H 0.8560 0.8171 0.7662 0.089 Uiso 1 1 calc R . . . .
H36B H 0.8318 0.8283 0.8384 0.089 Uiso 1 1 calc R . . . .
H36C H 0.8812 0.7310 0.8192 0.089 Uiso 1 1 calc R . . . .
O6 O 0.9318(11) 1.037(2) 1.1611(10) 0.092(6) Uani 1 1 d D . . . .
O9 O 1.2355(10) 0.5296(18) 0.7728(10) 0.085(5) Uani 1 1 d D . . . .
O8 O 0.8978(9) 1.0580(14) 0.7800(8) 0.076(5) Uani 1 1 d D . . . .
O7 O 1.2706(10) 0.512(2) 1.1387(10) 0.109(7) Uani 1 1 d D . . . .
H9A H 1.288(4) 0.506(14) 0.784(14) 0.130 Uiso 1 1 d DR . . . .
H9B H 1.206(7) 0.465(7) 0.770(11) 0.130 Uiso 1 1 d DR . . . .
H8A H 0.909(3) 0.990(10) 0.800(13) 0.130 Uiso 1 1 d DR . . . .
H8B H 0.949(3) 1.088(5) 0.778(4) 0.130 Uiso 1 1 d DR . . . .
H7A H 1.217(2) 0.532(17) 1.128(9) 0.130 Uiso 1 1 d DR . . . .
H7B H 1.298(7) 0.572(13) 1.123(15) 0.130 Uiso 1 1 d DR . . . .
H6A H 0.962(13) 1.089(6) 1.140(9) 0.130 Uiso 1 1 d DR . . . .
H6B H 0.962(14) 0.973(10) 1.160(19) 0.20(19) Uiso 1 1 d D . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Er1 O5 2.276(12) . ?
Er1 N1 2.360(12) . ?
Er1 O1 2.280(13) . ?
Er1 O3 2.325(14) . ?
Er1 O2 2.279(13) . ?
Er1 N2 2.353(12) 3_445 ?
Er1 O4 2.269(12) . ?
Co1 C6 1.90(2) . ?
Co1 C2 1.862(14) . ?
Co1 C1 1.872(15) . ?
Co1 C5 1.897(18) . ?
Co1 C3 1.91(2) . ?
Co1 C4 1.932(17) . ?
O5 N11 1.336(18) . ?
N1 C1 1.142(19) . ?
C6 N6 1.16(2) . ?
N9 O3 1.306(19) . ?
N9 C23 1.33(2) . ?
N9 C19 1.35(3) . ?
O1 N7 1.38(2) . ?
C2 N2 1.156(18) . ?
N3 C3 1.14(2) . ?
O2 N8 1.337(19) . ?
C5 N5 1.16(2) . ?
N4 C4 1.12(2) . ?
N7 C7 1.34(2) . ?
N7 C11 1.35(3) . ?
N10 C25 1.30(3) . ?
N10 O4 1.37(2) . ?
N10 C29 1.36(2) . ?
C25 C26 1.40(3) . ?
C25 C30 1.47(2) . ?
C7 C8 1.42(3) . ?
C7 C12 1.50(3) . ?
N2 Er1 2.353(12) 3 ?
C10 H10 0.9300 . ?
C10 C11 1.37(2) . ?
C10 C9 1.28(2) . ?
C11 H11 0.9300 . ?
C29 H29 0.9300 . ?
C29 C28 1.33(3) . ?
C8 H8 0.9300 . ?
C8 C9 1.33(3) . ?
C9 H9 0.9300 . ?
N11 C31 1.35(3) . ?
N11 C35 1.39(3) . ?
N8 C17 1.38(3) . ?
N8 C13 1.35(3) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C18 C13 1.49(3) . ?
C17 H17 0.9300 . ?
C17 C16 1.37(3) . ?
C23 H23 0.9300 . ?
C23 C22 1.38(2) . ?
C19 C20 1.37(2) . ?
C19 C24 1.44(3) . ?
C26 H26 0.9300 . ?
C26 C27 1.33(2) . ?
C31 C32 1.41(3) . ?
C31 C36 1.38(3) . ?
C28 H28 0.9300 . ?
C28 C27 1.39(3) . ?
C13 C14 1.39(2) . ?
C35 H35 0.9300 . ?
C35 C34 1.34(2) . ?
C14 H14 0.9300 . ?
C14 C15 1.36(3) . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C16 H16 0.9300 . ?
C16 C15 1.38(3) . ?
C32 H32 0.9300 . ?
C32 C33 1.34(3) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C21 H21 0.9300 . ?
C21 C20 1.35(3) . ?
C21 C22 1.37(3) . ?
C34 H34 0.9300 . ?
C34 C33 1.35(3) . ?
C15 H15 0.9300 . ?
C27 H27 0.9300 . ?
C33 H33 0.9300 . ?
C20 H20 0.9300 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C22 H22 0.9300 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
O6 H6A 0.96(3) . ?
O6 H6B 0.96(3) . ?
O9 H9A 0.96(3) . ?
O9 H9B 0.97(3) . ?
O8 H8A 0.97(3) . ?
O8 H8B 0.97(3) . ?
O7 H7A 0.97(3) . ?
O7 H7B 0.97(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O5 Er1 N1 94.9(5) . . ?
O5 Er1 O1 71.8(4) . . ?
O5 Er1 O3 149.9(5) . . ?
O5 Er1 O2 138.1(5) . . ?
O5 Er1 N2 84.8(5) . 3_445 ?
O1 Er1 N1 84.7(5) . . ?
O1 Er1 O3 137.2(5) . . ?
O1 Er1 N2 103.8(5) . 3_445 ?
O3 Er1 N1 82.8(5) . . ?
O3 Er1 N2 92.9(5) . 3_445 ?
O2 Er1 N1 102.3(5) . . ?
O2 Er1 O1 72.1(5) . . ?
O2 Er1 O3 70.9(5) . . ?
O2 Er1 N2 83.7(5) . 3_445 ?
N2 Er1 N1 170.9(5) 3_445 . ?
O4 Er1 O5 74.3(5) . . ?
O4 Er1 N1 85.5(5) . . ?
O4 Er1 O1 143.7(5) . . ?
O4 Er1 O3 75.6(5) . . ?
O4 Er1 O2 144.2(5) . . ?
O4 Er1 N2 85.7(5) . 3_445 ?
C6 Co1 C5 90.5(9) . . ?
C6 Co1 C3 89.8(10) . . ?
C6 Co1 C4 177.6(10) . . ?
C2 Co1 C6 89.4(8) . . ?
C2 Co1 C1 178.6(8) . . ?
C2 Co1 C5 90.6(6) . . ?
C2 Co1 C3 90.0(7) . . ?
C2 Co1 C4 90.0(6) . . ?
C1 Co1 C6 91.8(8) . . ?
C1 Co1 C5 88.7(7) . . ?
C1 Co1 C3 90.7(7) . . ?
C1 Co1 C4 88.9(6) . . ?
C5 Co1 C3 179.3(8) . . ?
C5 Co1 C4 91.9(6) . . ?
C3 Co1 C4 87.9(7) . . ?
N11 O5 Er1 139.1(11) . . ?
C1 N1 Er1 173.5(13) . . ?
N6 C6 Co1 174(2) . . ?
O3 N9 C23 119.5(17) . . ?
O3 N9 C19 118.3(16) . . ?
C23 N9 C19 122.2(17) . . ?
N7 O1 Er1 129.9(10) . . ?
N9 O3 Er1 127.8(12) . . ?
N2 C2 Co1 178.5(15) . . ?
N1 C1 Co1 179.0(16) . . ?
N8 O2 Er1 123.8(11) . . ?
N5 C5 Co1 177.6(13) . . ?
C7 N7 O1 119.9(16) . . ?
C7 N7 C11 121.7(19) . . ?
C11 N7 O1 118.3(14) . . ?
C25 N10 O4 118.6(15) . . ?
C25 N10 C29 122.8(18) . . ?
C29 N10 O4 118.5(17) . . ?
N10 C25 C26 117.0(17) . . ?
N10 C25 C30 117.9(18) . . ?
C26 C25 C30 125(2) . . ?
N7 C7 C8 115.1(19) . . ?
N7 C7 C12 116.5(18) . . ?
C8 C7 C12 128.4(17) . . ?
C2 N2 Er1 177.5(12) . 3 ?
C11 C10 H10 120.4 . . ?
C9 C10 H10 120.4 . . ?
C9 C10 C11 119(2) . . ?
N10 O4 Er1 128.4(10) . . ?
N3 C3 Co1 178.4(16) . . ?
N7 C11 C10 120.5(18) . . ?
N7 C11 H11 119.7 . . ?
C10 C11 H11 119.7 . . ?
N4 C4 Co1 175.4(14) . . ?
N10 C29 H29 120.6 . . ?
C28 C29 N10 119(2) . . ?
C28 C29 H29 120.6 . . ?
C7 C8 H8 119.2 . . ?
C9 C8 C7 121.6(18) . . ?
C9 C8 H8 119.2 . . ?
C10 C9 C8 122(2) . . ?
C10 C9 H9 119.2 . . ?
C8 C9 H9 119.2 . . ?
O5 N11 C31 119.4(17) . . ?
O5 N11 C35 116.9(16) . . ?
C31 N11 C35 123.5(17) . . ?
O2 N8 C17 116.5(16) . . ?
O2 N8 C13 120.6(17) . . ?
C13 N8 C17 122.9(16) . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C13 C18 H18A 109.5 . . ?
C13 C18 H18B 109.5 . . ?
C13 C18 H18C 109.5 . . ?
N8 C17 H17 120.1 . . ?
C16 C17 N8 120(2) . . ?
C16 C17 H17 120.1 . . ?
N9 C23 H23 120.0 . . ?
N9 C23 C22 120(2) . . ?
C22 C23 H23 120.0 . . ?
N9 C19 C20 118.0(18) . . ?
N9 C19 C24 119.0(17) . . ?
C20 C19 C24 122.9(19) . . ?
C25 C26 H26 118.3 . . ?
C27 C26 C25 123(2) . . ?
C27 C26 H26 118.3 . . ?
N11 C31 C32 114.0(19) . . ?
N11 C31 C36 118.1(18) . . ?
C36 C31 C32 128(2) . . ?
C29 C28 H28 119.0 . . ?
C29 C28 C27 121.9(19) . . ?
C27 C28 H28 119.0 . . ?
N8 C13 C18 119.2(17) . . ?
N8 C13 C14 116.7(19) . . ?
C14 C13 C18 124(2) . . ?
N11 C35 H35 120.1 . . ?
C34 C35 N11 120(2) . . ?
C34 C35 H35 120.1 . . ?
C13 C14 H14 119.3 . . ?
C15 C14 C13 121(2) . . ?
C15 C14 H14 119.3 . . ?
C25 C30 H30A 109.5 . . ?
C25 C30 H30B 109.5 . . ?
C25 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C17 C16 H16 121.1 . . ?
C17 C16 C15 118(2) . . ?
C15 C16 H16 121.1 . . ?
C31 C32 H32 118.7 . . ?
C33 C32 C31 123(2) . . ?
C33 C32 H32 118.7 . . ?
C7 C12 H12A 109.5 . . ?
C7 C12 H12B 109.5 . . ?
C7 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C20 C21 H21 119.8 . . ?
C20 C21 C22 120.4(19) . . ?
C22 C21 H21 119.8 . . ?
C35 C34 H34 120.5 . . ?
C35 C34 C33 119(2) . . ?
C33 C34 H34 120.5 . . ?
C14 C15 C16 121.3(18) . . ?
C14 C15 H15 119.4 . . ?
C16 C15 H15 119.4 . . ?
C26 C27 C28 116.1(19) . . ?
C26 C27 H27 121.9 . . ?
C28 C27 H27 121.9 . . ?
C32 C33 C34 120.7(19) . . ?
C32 C33 H33 119.6 . . ?
C34 C33 H33 119.6 . . ?
C19 C20 H20 119.6 . . ?
C21 C20 C19 121(2) . . ?
C21 C20 H20 119.6 . . ?
C19 C24 H24A 109.5 . . ?
C19 C24 H24B 109.5 . . ?
C19 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C22 H22 120.8 . . ?
C21 C22 C23 118(2) . . ?
C21 C22 H22 120.8 . . ?
C31 C36 H36A 109.5 . . ?
C31 C36 H36B 109.5 . . ?
C31 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
H6A O6 H6B 104(4) . . ?
H9A O9 H9B 104(4) . . ?
H8A O8 H8B 103(4) . . ?
H7A O7 H7B 102(4) . . ?

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
O8 H8A N6 0.97(3) 2.22(16) 2.80(2) 118(13) .
O7 H7A N4 0.97(3) 2.21(9) 2.86(2) 123(7) .
O6 H6B N3 0.96(3) 2.2(2) 2.88(3) 123(20) .

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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Er1 O5 N11 C31 -108(2) . . . . ?
Er1 O5 N11 C35 77(2) . . . . ?
Er1 O1 N7 C7 104.9(16) . . . . ?
Er1 O1 N7 C11 -79.1(18) . . . . ?
Er1 O2 N8 C17 81(2) . . . . ?
Er1 O2 N8 C13 -99.6(19) . . . . ?
O5 N11 C31 C32 -176.0(16) . . . . ?
O5 N11 C31 C36 8(3) . . . . ?
O5 N11 C35 C34 172.3(17) . . . . ?
N9 C23 C22 C21 4(3) . . . . ?
N9 C19 C20 C21 2(3) . . . . ?
O1 N7 C7 C8 179.0(15) . . . . ?
O1 N7 C7 C12 -3(2) . . . . ?
O1 N7 C11 C10 178.5(15) . . . . ?
O3 N9 C23 C22 178.9(17) . . . . ?
O3 N9 C19 C20 178.6(17) . . . . ?
O3 N9 C19 C24 -2(3) . . . . ?
O2 N8 C17 C16 -177.8(17) . . . . ?
O2 N8 C13 C18 0(3) . . . . ?
O2 N8 C13 C14 178.1(17) . . . . ?
N7 C7 C8 C9 -2(3) . . . . ?
N10 C25 C26 C27 -4(3) . . . . ?
N10 C29 C28 C27 0(3) . . . . ?
C25 N10 O4 Er1 98.0(18) . . . . ?
C25 N10 C29 C28 0(3) . . . . ?
C25 C26 C27 C28 3(3) . . . . ?
C7 N7 C11 C10 -6(3) . . . . ?
C7 C8 C9 C10 4(3) . . . . ?
O4 N10 C25 C26 -179.8(16) . . . . ?
O4 N10 C25 C30 -2(3) . . . . ?
O4 N10 C29 C28 -178.2(17) . . . . ?
C11 N7 C7 C8 3(3) . . . . ?
C11 N7 C7 C12 -178.9(15) . . . . ?
C11 C10 C9 C8 -6(3) . . . . ?
C29 N10 C25 C26 2(3) . . . . ?
C29 N10 C25 C30 -179.7(17) . . . . ?
C29 N10 O4 Er1 -84.0(19) . . . . ?
C29 C28 C27 C26 -1(3) . . . . ?
C9 C10 C11 N7 7(3) . . . . ?
N11 C31 C32 C33 5(3) . . . . ?
N11 C35 C34 C33 3(3) . . . . ?
N8 C17 C16 C15 -3(3) . . . . ?
N8 C13 C14 C15 3(3) . . . . ?
C18 C13 C14 C15 -179.6(19) . . . . ?
C17 N8 C13 C18 179.3(18) . . . . ?
C17 N8 C13 C14 -3(3) . . . . ?
C17 C16 C15 C14 3(3) . . . . ?
C23 N9 O3 Er1 -73(2) . . . . ?
C23 N9 C19 C20 -1(3) . . . . ?
C23 N9 C19 C24 178.7(18) . . . . ?
C19 N9 O3 Er1 108.0(18) . . . . ?
C19 N9 C23 C22 -2(3) . . . . ?
C31 N11 C35 C34 -3(3) . . . . ?
C31 C32 C33 C34 -6(3) . . . . ?
C13 N8 C17 C16 3(3) . . . . ?
C13 C14 C15 C16 -3(3) . . . . ?
C35 N11 C31 C32 -1(3) . . . . ?
C35 N11 C31 C36 -176.5(19) . . . . ?
C35 C34 C33 C32 2(3) . . . . ?
C30 C25 C26 C27 178.1(18) . . . . ?
C12 C7 C8 C9 -179.9(18) . . . . ?
C20 C21 C22 C23 -3(3) . . . . ?
C24 C19 C20 C21 -177.9(19) . . . . ?
C22 C21 C20 C19 0(3) . . . . ?
C36 C31 C32 C33 -179(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_a_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 2072141'
loop_
_audit_author_name
_audit_author_address
'Wenhua Zhu'
;Hubei University
China
;
_audit_update_record             
;
2021-03-22 deposited with the CCDC.	2021-05-27 downloaded from the CCDC.
;
_audit_creation_date             2020-10-08
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelxl_version_number           2014/6
_chemical_name_common            {[DyCo(CN)6](2-PNO)5}(H2O)4,15Sep27j
_chemical_name_systematic        ?
_chemical_formula_moiety         'C36 H35 Co Dy N11 O5, 4(H2 O)'
_chemical_formula_sum            'C36 H43 Co Dy N11 O9'
_chemical_formula_weight         995.24
_chemical_absolute_configuration ?
_chemical_melting_point          ?
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'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -0.1892 4.4098 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_H-M_alt        'C 1 c 1'
_space_group_name_Hall           'C -2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'

_cell_length_a                   17.458(3)
_cell_length_b                   12.706(2)
_cell_length_c                   20.304(4)
_cell_angle_alpha                90
_cell_angle_beta                 94.899(7)
_cell_angle_gamma                90
_cell_volume                     4487.7(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4647
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      24.9524
_cell_measurement_theta_min      3.2170
_shelx_estimated_absorpt_T_max   0.745
_shelx_estimated_absorpt_T_min   0.635
_exptl_absorpt_coefficient_mu    2.082
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6691
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2012)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.473
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2004
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0422
_diffrn_reflns_av_unetI/netI     0.0628
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            12795
_diffrn_reflns_point_group_measured_fraction_full 0.890
_diffrn_reflns_point_group_measured_fraction_max 0.887
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.361
_diffrn_reflns_theta_min         3.207
_diffrn_ambient_temperature      298.2
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.991
_diffrn_radiation_monochromator  'TRIUMPH curved crystal monochromator'
_diffrn_measurement_device_type  'PHOTON100 CMOS detector'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_reflns_Friedel_coverage         0.789
_reflns_Friedel_fraction_full    0.787
_reflns_Friedel_fraction_max     0.783
_reflns_number_gt                6378
_reflns_number_total             7285
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.533
_refine_diff_density_min         -0.377
_refine_diff_density_rms         0.084
_refine_ls_abs_structure_details 
;
 Flack x determined using 2527 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.022(8)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     547
_refine_ls_number_reflns         7285
_refine_ls_number_restraints     17
_refine_ls_R_factor_all          0.0484
_refine_ls_R_factor_gt           0.0353
_refine_ls_restrained_S_all      1.026
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0213P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0591
_refine_ls_wR_factor_ref         0.0627
_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All O(H,H,H,H,H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 O6-H6A = O6-H6B
 0.96 with sigma of 0.02
 H6A-H6B
 1.52 with sigma of 0.02
 O7-H7A = O7-H7B
 0.96 with sigma of 0.02
 H7A-H7B
 1.52 with sigma of 0.02
 O8-H8B = O8-H8A
 0.96 with sigma of 0.02
 H8B-H8A
 1.52 with sigma of 0.02
 O9-H9B = O9-H9A
 0.96 with sigma of 0.02
 H9B-H9A
 1.52 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uiso(H7A) = Uiso(H7B)
Uiso(H8B) = Uiso(H8A)
Uiso(H9B) = Uiso(H9A)
Uiso(H6A) = Uiso(H6B)
4.a Me refined with riding coordinates:
 C18(H18A,H18B,H18C), C30(H30A,H30B,H30C), C12(H12A,H12B,H12C), C24(H24A,H24B,
 H24C), C36(H36A,H36B,H36C)
4.b Aromatic/amide H refined with riding coordinates:
 C10(H10), C11(H11), C29(H29), C8(H8), C9(H9), C17(H17), C23(H23), C26(H26),
 C28(H28), C35(H35), C14(H14), C16(H16), C32(H32), C21(H21), C34(H34), C15(H15),
  C27(H27), C33(H33), C20(H20), C22(H22)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Dy1 Dy -0.84654(2) -0.57495(2) -0.97211(2) 0.02755(10) Uani 1 1 d . . . . .
Co1 Co -1.09964(6) -0.81718(8) -0.96448(6) 0.0303(3) Uani 1 1 d . . . . .
O5 O -0.7743(3) -0.6706(4) -0.8950(3) 0.0428(14) Uani 1 1 d . . . . .
N1 N -0.9606(4) -0.6767(5) -0.9634(4) 0.045(2) Uani 1 1 d . . . . .
C6 C -1.0448(5) -0.9106(7) -0.9050(5) 0.047(2) Uani 1 1 d . . . . .
N9 N -0.9711(4) -0.4162(6) -1.0564(4) 0.0429(17) Uani 1 1 d . . . . .
O1 O -0.8045(3) -0.7232(4) -1.0233(3) 0.0405(14) Uani 1 1 d . . . . .
O3 O -0.9343(4) -0.4398(5) -0.9970(4) 0.0450(19) Uani 1 1 d . . . . .
C2 C -1.1863(5) -0.9056(6) -0.9665(4) 0.033(2) Uani 1 1 d . . . . .
C1 C -1.0140(5) -0.7303(7) -0.9634(4) 0.032(2) Uani 1 1 d . . . . .
N3 N -1.0407(5) -0.9409(7) -1.0788(5) 0.070(3) Uani 1 1 d . . . . .
O2 O -0.8528(4) -0.5428(5) -1.0845(3) 0.0440(17) Uani 1 1 d . . . . .
C5 C -1.1343(5) -0.7382(6) -0.8920(5) 0.037(2) Uani 1 1 d . . . . .
N4 N -1.1828(5) -0.6694(6) -1.0654(4) 0.056(2) Uani 1 1 d . . . . .
N7 N -0.7900(4) -0.8209(6) -0.9994(3) 0.0460(19) Uani 1 1 d . . . . .
N5 N -1.1535(5) -0.6910(6) -0.8486(4) 0.055(2) Uani 1 1 d . . . . .
N10 N -0.9306(5) -0.4483(6) -0.8561(4) 0.054(2) Uani 1 1 d . . . . .
N6 N -1.0128(5) -0.9693(8) -0.8704(5) 0.088(3) Uani 1 1 d . . . . .
C25 C -0.9243(7) -0.3454(9) -0.8548(5) 0.066(3) Uani 1 1 d . . . . .
C7 C -0.7186(6) -0.8533(8) -0.9872(5) 0.058(3) Uani 1 1 d . . . . .
N2 N -1.2386(5) -0.9602(7) -0.9679(5) 0.042(2) Uani 1 1 d . . . . .
C10 C -0.8379(11) -0.9856(7) -0.9678(9) 0.076(3) Uani 1 1 d . . . . .
H10 H -0.8795 -1.0292 -0.9615 0.091 Uiso 1 1 calc R . . . .
O4 O -0.8704(3) -0.5069(5) -0.8718(3) 0.0463(18) Uani 1 1 d . . . . .
C3 C -1.0628(5) -0.8951(7) -1.0353(5) 0.045(2) Uani 1 1 d . . . . .
C11 C -0.8491(9) -0.8858(7) -0.9913(6) 0.065(4) Uani 1 1 d . . . . .
H11 H -0.8990 -0.8621 -1.0019 0.078 Uiso 1 1 calc R . . . .
C4 C -1.1524(5) -0.7236(7) -1.0275(4) 0.038(2) Uani 1 1 d . . . . .
C29 C -0.9961(6) -0.5013(8) -0.8419(5) 0.060(3) Uani 1 1 d . . . . .
H29 H -0.9980 -0.5744 -0.8436 0.072 Uiso 1 1 calc R . . . .
C8 C -0.7063(8) -0.9564(9) -0.9618(6) 0.070(3) Uani 1 1 d . . . . .
H8 H -0.6566 -0.9803 -0.9507 0.084 Uiso 1 1 calc R . . . .
C9 C -0.7662(9) -1.0194(9) -0.9539(6) 0.084(4) Uani 1 1 d . . . . .
H9 H -0.7576 -1.0877 -0.9385 0.101 Uiso 1 1 calc R . . . .
N11 N -0.7426(4) -0.6622(5) -0.8331(4) 0.0450(19) Uani 1 1 d . . . . .
N8 N -0.8101(5) -0.5935(6) -1.1259(3) 0.049(2) Uani 1 1 d . . . . .
C18 C -0.9237(8) -0.6993(11) -1.1576(8) 0.084(5) Uani 1 1 d . . . . .
H18A H -0.9379 -0.7573 -1.1864 0.126 Uiso 1 1 calc R . . . .
H18B H -0.9313 -0.7183 -1.1129 0.126 Uiso 1 1 calc R . . . .
H18C H -0.9549 -0.6393 -1.1703 0.126 Uiso 1 1 calc R . . . .
C17 C -0.7355(7) -0.5662(8) -1.1274(5) 0.062(3) Uani 1 1 d . . . . .
H17 H -0.7155 -0.5119 -1.1004 0.075 Uiso 1 1 calc R . . . .
C23 C -1.0297(5) -0.4775(8) -1.0800(5) 0.056(3) Uani 1 1 d . . . . .
H23 H -1.0447 -0.5339 -1.0549 0.067 Uiso 1 1 calc R . . . .
C19 C -0.9498(6) -0.3302(7) -1.0897(5) 0.057(3) Uani 1 1 d . . . . .
C26 C -0.9889(7) -0.2873(9) -0.8384(6) 0.077(4) Uani 1 1 d . . . . .
H26 H -0.9868 -0.2142 -0.8379 0.092 Uiso 1 1 calc R . . . .
C31 C -0.7712(8) -0.7204(9) -0.7869(7) 0.060(4) Uani 1 1 d . . . . .
C28 C -1.0580(6) -0.4450(10) -0.8253(6) 0.078(4) Uani 1 1 d . . . . .
H28 H -1.1028 -0.4790 -0.8153 0.094 Uiso 1 1 calc R . . . .
C13 C -0.8429(7) -0.6734(8) -1.1624(5) 0.060(3) Uani 1 1 d . . . . .
C35 C -0.6795(6) -0.6010(7) -0.8212(5) 0.055(3) Uani 1 1 d . . . . .
H35 H -0.6619 -0.5603 -0.8549 0.066 Uiso 1 1 calc R . . . .
C14 C -0.7955(9) -0.7251(9) -1.2034(6) 0.087(4) Uani 1 1 d . . . . .
H14 H -0.8155 -0.7808 -1.2292 0.104 Uiso 1 1 calc R . . . .
C30 C -0.8518(7) -0.2988(9) -0.8707(6) 0.076(4) Uani 1 1 d . . . . .
H30A H -0.8551 -0.2236 -0.8679 0.114 Uiso 1 1 calc R . . . .
H30B H -0.8109 -0.3237 -0.8400 0.114 Uiso 1 1 calc R . . . .
H30C H -0.8417 -0.3186 -0.9148 0.114 Uiso 1 1 calc R . . . .
C16 C -0.6883(8) -0.6176(10) -1.1682(6) 0.080(4) Uani 1 1 d . . . . .
H16 H -0.6368 -0.5993 -1.1693 0.096 Uiso 1 1 calc R . . . .
C32 C -0.7344(8) -0.7172(10) -0.7236(6) 0.078(4) Uani 1 1 d . . . . .
H32 H -0.7543 -0.7552 -0.6898 0.093 Uiso 1 1 calc R . . . .
C12 C -0.6556(7) -0.7794(10) -0.9980(6) 0.080(4) Uani 1 1 d . . . . .
H12A H -0.6071 -0.8134 -0.9871 0.120 Uiso 1 1 calc R . . . .
H12B H -0.6593 -0.7580 -1.0435 0.120 Uiso 1 1 calc R . . . .
H12C H -0.6595 -0.7187 -0.9703 0.120 Uiso 1 1 calc R . . . .
C21 C -1.0477(7) -0.3721(11) -1.1744(6) 0.084(4) Uani 1 1 d . . . . .
H21 H -1.0737 -0.3560 -1.2150 0.101 Uiso 1 1 calc R . . . .
C34 C -0.6416(7) -0.5991(9) -0.7595(7) 0.083(4) Uani 1 1 d . . . . .
H34 H -0.5978 -0.5582 -0.7507 0.099 Uiso 1 1 calc R . . . .
C15 C -0.7207(9) -0.6968(11) -1.2072(6) 0.087(4) Uani 1 1 d . . . . .
H15 H -0.6913 -0.7316 -1.2365 0.104 Uiso 1 1 calc R . . . .
C27 C -1.0533(8) -0.3361(11) -0.8235(7) 0.092(4) Uani 1 1 d . . . . .
H27 H -1.0949 -0.2967 -0.8119 0.111 Uiso 1 1 calc R . . . .
C33 C -0.6698(9) -0.6595(11) -0.7104(6) 0.093(4) Uani 1 1 d . . . . .
H33 H -0.6444 -0.6604 -0.6683 0.111 Uiso 1 1 calc R . . . .
C20 C -0.9887(7) -0.3089(9) -1.1486(6) 0.073(3) Uani 1 1 d . . . . .
H20 H -0.9752 -0.2501 -1.1723 0.087 Uiso 1 1 calc R . . . .
C24 C -0.8854(8) -0.2672(9) -1.0586(7) 0.097(5) Uani 1 1 d . . . . .
H24A H -0.8674 -0.2982 -1.0170 0.146 Uiso 1 1 calc R . . . .
H24B H -0.8443 -0.2658 -1.0871 0.146 Uiso 1 1 calc R . . . .
H24C H -0.9026 -0.1967 -1.0514 0.146 Uiso 1 1 calc R . . . .
C22 C -1.0676(6) -0.4580(10) -1.1402(6) 0.076(3) Uani 1 1 d . . . . .
H22 H -1.1063 -0.5028 -1.1576 0.091 Uiso 1 1 calc R . . . .
C36 C -0.8402(7) -0.7828(9) -0.8039(6) 0.085(4) Uani 1 1 d . . . . .
H36A H -0.8537 -0.8203 -0.7655 0.127 Uiso 1 1 calc R . . . .
H36B H -0.8817 -0.7371 -0.8193 0.127 Uiso 1 1 calc R . . . .
H36C H -0.8305 -0.8321 -0.8381 0.127 Uiso 1 1 calc R . . . .
O6 O -0.9306(6) -1.0315(9) -1.1606(5) 0.096(3) Uani 1 1 d D . . . .
O9 O -1.2365(6) -0.5316(9) -0.7717(5) 0.088(3) Uani 1 1 d D . . . .
O8 O -0.8993(5) -1.0580(5) -0.7810(4) 0.076(2) Uani 1 1 d D . . . .
O7 O -1.2693(6) -0.5037(8) -1.1380(6) 0.109(3) Uani 1 1 d D . . . .
H9A H -1.271(5) -0.498(9) -0.803(4) 0.131 Uiso 1 1 d DR . . . .
H9B H -1.222(7) -0.597(5) -0.790(5) 0.131 Uiso 1 1 d DR . . . .
H8A H -0.879(5) -0.990(5) -0.766(4) 0.131 Uiso 1 1 d DR . . . .
H8B H -0.937(7) -1.037(8) -0.816(5) 0.131 Uiso 1 1 d DR . . . .
H7A H -1.247(5) -0.568(5) -1.120(7) 0.131 Uiso 1 1 d DR . . . .
H7B H -1.323(2) -0.520(8) -1.145(7) 0.131 Uiso 1 1 d DR . . . .
H6A H -0.971(6) -1.021(7) -1.130(5) 0.131 Uiso 1 1 d DR . . . .
H6B H -0.931(4) -0.963(4) -1.182(4) 0.131 Uiso 1 1 d DR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Dy1 O5 2.276(6) . ?
Dy1 N1 2.393(7) . ?
Dy1 O1 2.302(5) . ?
Dy1 O3 2.328(7) . ?
Dy1 O2 2.311(6) . ?
Dy1 N2 2.378(8) 3 ?
Dy1 O4 2.283(6) . ?
Co1 C6 1.894(10) . ?
Co1 C2 1.882(8) . ?
Co1 C1 1.857(9) . ?
Co1 C5 1.922(10) . ?
Co1 C3 1.903(10) . ?
Co1 C4 1.923(10) . ?
O5 N11 1.334(9) . ?
N1 C1 1.155(10) . ?
C6 N6 1.139(11) . ?
N9 O3 1.350(10) . ?
N9 C23 1.342(11) . ?
N9 C19 1.354(11) . ?
O1 N7 1.348(8) . ?
C2 N2 1.145(10) . ?
N3 C3 1.150(11) . ?
O2 N8 1.336(9) . ?
C5 N5 1.140(10) . ?
N4 C4 1.132(11) . ?
N7 C7 1.316(11) . ?
N7 C11 1.343(14) . ?
N10 C25 1.313(12) . ?
N10 O4 1.348(9) . ?
N10 C29 1.378(11) . ?
C25 C26 1.411(14) . ?
C25 C30 1.458(14) . ?
C7 C8 1.417(14) . ?
C7 C12 1.477(15) . ?
N2 Dy1 2.378(8) 3_445 ?
C10 H10 0.9300 . ?
C10 C11 1.363(13) . ?
C10 C9 1.33(2) . ?
C11 H11 0.9300 . ?
C29 H29 0.9300 . ?
C29 C28 1.363(14) . ?
C8 H8 0.9300 . ?
C8 C9 1.337(16) . ?
C9 H9 0.9300 . ?
N11 C31 1.325(14) . ?
N11 C35 1.354(11) . ?
N8 C17 1.351(12) . ?
N8 C13 1.355(11) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C18 C13 1.460(15) . ?
C17 H17 0.9300 . ?
C17 C16 1.382(13) . ?
C23 H23 0.9300 . ?
C23 C22 1.362(14) . ?
C19 C20 1.353(14) . ?
C19 C24 1.478(14) . ?
C26 H26 0.9300 . ?
C26 C27 1.341(15) . ?
C31 C32 1.387(17) . ?
C31 C36 1.458(16) . ?
C28 H28 0.9300 . ?
C28 C27 1.386(15) . ?
C13 C14 1.387(14) . ?
C35 H35 0.9300 . ?
C35 C34 1.366(14) . ?
C14 H14 0.9300 . ?
C14 C15 1.364(17) . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C16 H16 0.9300 . ?
C16 C15 1.372(17) . ?
C32 H32 0.9300 . ?
C32 C33 1.352(17) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C21 H21 0.9300 . ?
C21 C20 1.373(15) . ?
C21 C22 1.354(15) . ?
C34 H34 0.9300 . ?
C34 C33 1.381(17) . ?
C15 H15 0.9300 . ?
C27 H27 0.9300 . ?
C33 H33 0.9300 . ?
C20 H20 0.9300 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C22 H22 0.9300 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
O6 H6A 0.98(3) . ?
O6 H6B 0.97(3) . ?
O9 H9A 0.94(3) . ?
O9 H9B 0.95(3) . ?
O8 H8A 0.97(3) . ?
O8 H8B 0.97(3) . ?
O7 H7A 0.96(3) . ?
O7 H7B 0.96(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O5 Dy1 N1 94.4(2) . . ?
O5 Dy1 O1 72.2(2) . . ?
O5 Dy1 O3 149.2(2) . . ?
O5 Dy1 O2 138.6(2) . . ?
O5 Dy1 N2 85.0(3) . 3 ?
O5 Dy1 O4 73.8(2) . . ?
O1 Dy1 N1 83.7(2) . . ?
O1 Dy1 O3 137.3(2) . . ?
O1 Dy1 O2 71.9(2) . . ?
O1 Dy1 N2 103.6(3) . 3 ?
O3 Dy1 N1 83.0(2) . . ?
O3 Dy1 N2 93.4(2) . 3 ?
O2 Dy1 N1 101.5(3) . . ?
O2 Dy1 O3 71.4(2) . . ?
O2 Dy1 N2 84.1(3) . 3 ?
N2 Dy1 N1 171.9(3) 3 . ?
O4 Dy1 N1 85.5(3) . . ?
O4 Dy1 O1 143.4(2) . . ?
O4 Dy1 O3 75.4(2) . . ?
O4 Dy1 O2 144.7(2) . . ?
O4 Dy1 N2 86.6(3) . 3 ?
C6 Co1 C5 90.8(4) . . ?
C6 Co1 C3 88.3(4) . . ?
C6 Co1 C4 177.6(4) . . ?
C2 Co1 C6 90.1(3) . . ?
C2 Co1 C5 91.3(3) . . ?
C2 Co1 C3 89.7(3) . . ?
C2 Co1 C4 90.9(3) . . ?
C1 Co1 C6 90.2(4) . . ?
C1 Co1 C2 179.4(4) . . ?
C1 Co1 C5 89.2(3) . . ?
C1 Co1 C3 89.7(3) . . ?
C1 Co1 C4 88.8(4) . . ?
C5 Co1 C4 91.3(4) . . ?
C3 Co1 C5 178.6(4) . . ?
C3 Co1 C4 89.5(4) . . ?
N11 O5 Dy1 140.1(5) . . ?
C1 N1 Dy1 174.6(7) . . ?
N6 C6 Co1 177.9(10) . . ?
O3 N9 C19 119.7(8) . . ?
C23 N9 O3 118.7(8) . . ?
C23 N9 C19 121.6(9) . . ?
N7 O1 Dy1 130.4(4) . . ?
N9 O3 Dy1 127.7(5) . . ?
N2 C2 Co1 179.3(8) . . ?
N1 C1 Co1 179.3(8) . . ?
N8 O2 Dy1 123.6(5) . . ?
N5 C5 Co1 178.8(8) . . ?
C7 N7 O1 120.1(8) . . ?
C7 N7 C11 120.6(9) . . ?
C11 N7 O1 119.2(8) . . ?
C25 N10 O4 119.3(9) . . ?
C25 N10 C29 123.5(9) . . ?
O4 N10 C29 117.2(8) . . ?
N10 C25 C26 117.3(10) . . ?
N10 C25 C30 118.2(11) . . ?
C26 C25 C30 124.5(10) . . ?
N7 C7 C8 118.0(11) . . ?
N7 C7 C12 118.5(10) . . ?
C8 C7 C12 123.4(10) . . ?
C2 N2 Dy1 179.2(8) . 3_445 ?
C11 C10 H10 120.7 . . ?
C9 C10 H10 120.7 . . ?
C9 C10 C11 118.6(13) . . ?
N10 O4 Dy1 128.7(5) . . ?
N3 C3 Co1 178.9(9) . . ?
N7 C11 C10 121.7(12) . . ?
N7 C11 H11 119.1 . . ?
C10 C11 H11 119.1 . . ?
N4 C4 Co1 178.8(9) . . ?
N10 C29 H29 120.5 . . ?
C28 C29 N10 119.0(9) . . ?
C28 C29 H29 120.5 . . ?
C7 C8 H8 119.9 . . ?
C9 C8 C7 120.1(11) . . ?
C9 C8 H8 119.9 . . ?
C10 C9 C8 120.8(12) . . ?
C10 C9 H9 119.6 . . ?
C8 C9 H9 119.6 . . ?
O5 N11 C35 118.7(8) . . ?
C31 N11 O5 118.2(9) . . ?
C31 N11 C35 123.0(10) . . ?
O2 N8 C17 118.8(8) . . ?
O2 N8 C13 118.3(8) . . ?
C17 N8 C13 122.8(9) . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C13 C18 H18A 109.5 . . ?
C13 C18 H18B 109.5 . . ?
C13 C18 H18C 109.5 . . ?
N8 C17 H17 119.4 . . ?
N8 C17 C16 121.2(10) . . ?
C16 C17 H17 119.4 . . ?
N9 C23 H23 119.6 . . ?
N9 C23 C22 120.8(10) . . ?
C22 C23 H23 119.6 . . ?
N9 C19 C24 117.1(9) . . ?
C20 C19 N9 117.7(10) . . ?
C20 C19 C24 125.2(10) . . ?
C25 C26 H26 119.6 . . ?
C27 C26 C25 120.9(11) . . ?
C27 C26 H26 119.6 . . ?
N11 C31 C32 117.8(13) . . ?
N11 C31 C36 119.3(12) . . ?
C32 C31 C36 122.9(13) . . ?
C29 C28 H28 120.5 . . ?
C29 C28 C27 118.9(10) . . ?
C27 C28 H28 120.5 . . ?
N8 C13 C18 119.8(10) . . ?
N8 C13 C14 116.0(11) . . ?
C14 C13 C18 124.2(11) . . ?
N11 C35 H35 120.1 . . ?
N11 C35 C34 119.8(11) . . ?
C34 C35 H35 120.1 . . ?
C13 C14 H14 118.9 . . ?
C15 C14 C13 122.1(12) . . ?
C15 C14 H14 118.9 . . ?
C25 C30 H30A 109.5 . . ?
C25 C30 H30B 109.5 . . ?
C25 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C17 C16 H16 121.5 . . ?
C15 C16 C17 117.1(12) . . ?
C15 C16 H16 121.5 . . ?
C31 C32 H32 119.6 . . ?
C33 C32 C31 120.7(13) . . ?
C33 C32 H32 119.6 . . ?
C7 C12 H12A 109.5 . . ?
C7 C12 H12B 109.5 . . ?
C7 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C20 C21 H21 120.2 . . ?
C22 C21 H21 120.2 . . ?
C22 C21 C20 119.6(11) . . ?
C35 C34 H34 120.7 . . ?
C35 C34 C33 118.5(12) . . ?
C33 C34 H34 120.7 . . ?
C14 C15 C16 120.7(11) . . ?
C14 C15 H15 119.6 . . ?
C16 C15 H15 119.6 . . ?
C26 C27 C28 120.4(11) . . ?
C26 C27 H27 119.8 . . ?
C28 C27 H27 119.8 . . ?
C32 C33 C34 120.1(12) . . ?
C32 C33 H33 119.9 . . ?
C34 C33 H33 119.9 . . ?
C19 C20 C21 121.6(11) . . ?
C19 C20 H20 119.2 . . ?
C21 C20 H20 119.2 . . ?
C19 C24 H24A 109.5 . . ?
C19 C24 H24B 109.5 . . ?
C19 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C22 H22 120.7 . . ?
C21 C22 C23 118.7(11) . . ?
C21 C22 H22 120.7 . . ?
C31 C36 H36A 109.5 . . ?
C31 C36 H36B 109.5 . . ?
C31 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
H6A O6 H6B 100(4) . . ?
H9A O9 H9B 107(4) . . ?
H8A O8 H8B 101(4) . . ?
H7A O7 H7B 104(4) . . ?

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
O9 H9A O8 0.94(3) 2.44(11) 2.851(13) 106(8) 3_455
O9 H9B N5 0.95(3) 2.13(7) 3.004(13) 152(11) .
O8 H8A O6 0.97(3) 2.40(8) 2.793(14) 103(5) 2_535
O8 H8B N6 0.97(3) 1.85(4) 2.806(12) 166(12) .
O7 H7A N4 0.96(3) 1.98(4) 2.916(12) 163(11) .
O7 H7B O6 0.96(3) 1.88(3) 2.836(15) 172(9) 3_455
O6 H6A N3 0.98(3) 1.96(5) 2.886(13) 157(8) .
O6 H6B O8 0.97(3) 2.15(7) 2.793(14) 122(7) 2_534

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_a_CCDC3
_database_code_depnum_ccdc_archive 'CCDC 2072147'
loop_
_audit_author_name
_audit_author_address
'Wenhua Zhu'
;Hubei University
China
;
_audit_update_record             
;
2021-03-22 deposited with the CCDC.	2021-05-27 downloaded from the CCDC.
;
_audit_creation_date             2020-10-08
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelxl_version_number           2014/6
_chemical_name_common            {[ErFe(CN)6](2-PNO)5}(H2O)4,15Jan26e
_chemical_name_systematic        ?
_chemical_formula_moiety         'C36 H35 Er Fe N11 O5, 4(H2 O)'
_chemical_formula_sum            'C36 H43 Er Fe N11 O9'
_chemical_formula_weight         996.92
_chemical_absolute_configuration ?
_chemical_melting_point          ?
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'
Fe Fe 0.3463 0.8444 '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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_H-M_alt        'C 1 c 1'
_space_group_name_Hall           'C -2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'

_cell_length_a                   17.4692(19)
_cell_length_b                   12.6996(13)
_cell_length_c                   20.397(2)
_cell_angle_alpha                90
_cell_angle_beta                 94.930(5)
_cell_angle_gamma                90
_cell_volume                     4508.4(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2867
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      24.2719
_cell_measurement_theta_min      3.2084
_shelx_estimated_absorpt_T_max   0.703
_shelx_estimated_absorpt_T_min   0.628
_exptl_absorpt_coefficient_mu    2.230
_exptl_absorpt_correction_T_min  0.6393
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2013)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.469
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2008
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.17
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0571
_diffrn_reflns_av_unetI/netI     0.0874
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            10291
_diffrn_reflns_point_group_measured_fraction_full 0.822
_diffrn_reflns_point_group_measured_fraction_max 0.817
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.393
_diffrn_reflns_theta_min         3.208
_diffrn_ambient_temperature      298.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.976
_diffrn_radiation_monochromator  'TRIUMPH curved crystal monochromator'
_diffrn_measurement_device_type  'PHOTON100 CMOS detector'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_reflns_Friedel_coverage         0.673
_reflns_Friedel_fraction_full    0.664
_reflns_Friedel_fraction_max     0.658
_reflns_number_gt                5435
_reflns_number_total             6762
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.628
_refine_diff_density_min         -0.960
_refine_diff_density_rms         0.118
_refine_ls_abs_structure_details 
;
 Flack x determined using 1848 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.043(12)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     547
_refine_ls_number_reflns         6762
_refine_ls_number_restraints     14
_refine_ls_R_factor_all          0.0754
_refine_ls_R_factor_gt           0.0464
_refine_ls_restrained_S_all      1.033
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0201P)²+15.8975P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0749
_refine_ls_wR_factor_ref         0.0858
_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All O(H,H,H,H,H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 O6-H6A = O6-H6B
 0.96 with sigma of 0.02
 H6A-H6B
 1.52 with sigma of 0.02
 O7-H7A = O7-H7B
 0.96 with sigma of 0.02
 H7A-H7B
 1.52 with sigma of 0.02
 O8-H8B = O8-H8A
 0.96 with sigma of 0.02
 H8B-H8A
 1.52 with sigma of 0.02
 O9-H9B = O9-H9A
 0.96 with sigma of 0.02
 H9B-H9A
 1.52 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uiso(H7A) = Uiso(H7B)
Uiso(H8B) = Uiso(H8A)
Uiso(H9B) = Uiso(H9A)
Uiso(H6A) = Uiso(H6B)
4.a Me refined with riding coordinates:
 C18(H18A,H18B,H18C), C30(H30A,H30B,H30C), C12(H12A,H12B,H12C), C24(H24A,H24B,
 H24C), C36(H36A,H36B,H36C)
4.b Aromatic/amide H refined with riding coordinates:
 C10(H10), C11(H11), C29(H29), C8(H8), C9(H9), C17(H17), C23(H23), C26(H26),
 C28(H28), C35(H35), C14(H14), C16(H16), C32(H32), C21(H21), C34(H34), C15(H15),
  C27(H27), C33(H33), C20(H20), C22(H22)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Er1 Er 0.84659(4) 0.57786(4) 0.97202(4) 0.02910(14) Uani 1 1 d . . . . .
Fe1 Fe 1.09947(11) 0.82068(15) 0.96584(10) 0.0314(4) Uani 1 1 d . . . . .
O5 O 0.7752(5) 0.6743(7) 0.8962(5) 0.043(2) Uani 1 1 d . . . . .
N1 N 0.9579(6) 0.6791(8) 0.9648(6) 0.042(3) Uani 1 1 d . . . . .
C6 C 1.0435(8) 0.9181(13) 0.9078(8) 0.057(4) Uani 1 1 d . . . . .
N9 N 0.9696(6) 0.4179(9) 1.0540(6) 0.043(3) Uani 1 1 d . . . . .
O1 O 0.8037(5) 0.7228(6) 1.0226(4) 0.043(2) Uani 1 1 d . . . . .
O3 O 0.9322(6) 0.4428(8) 0.9955(6) 0.046(3) Uani 1 1 d . . . . .
C2 C 1.1882(6) 0.9111(10) 0.9677(6) 0.033(3) Uani 1 1 d . . . . .
C1 C 1.0121(7) 0.7314(11) 0.9640(6) 0.030(3) Uani 1 1 d . . . . .
N3 N 1.0407(8) 0.9454(11) 1.0815(8) 0.076(5) Uani 1 1 d . . . . .
O2 O 0.8536(6) 0.5455(8) 1.0821(5) 0.045(3) Uani 1 1 d . . . . .
C5 C 1.1344(7) 0.7420(10) 0.8914(7) 0.035(3) Uani 1 1 d . . . . .
N4 N 1.1836(7) 0.6707(10) 1.0672(7) 0.058(4) Uani 1 1 d . . . . .
N7 N 0.7892(7) 0.8210(10) 0.9995(5) 0.049(3) Uani 1 1 d . . . . .
N5 N 1.1521(7) 0.6922(9) 0.8484(7) 0.056(4) Uani 1 1 d . . . . .
N10 N 0.9296(7) 0.4526(9) 0.8571(6) 0.054(3) Uani 1 1 d . . . . .
N6 N 1.0116(8) 0.9762(12) 0.8735(9) 0.089(5) Uani 1 1 d . . . . .
C25 C 0.9217(10) 0.3492(14) 0.8534(8) 0.067(5) Uani 1 1 d . . . . .
C7 C 0.7185(10) 0.8526(15) 0.9870(8) 0.067(5) Uani 1 1 d . . . . .
N2 N 1.2399(7) 0.9662(11) 0.9688(8) 0.048(4) Uani 1 1 d . . . . .
C10 C 0.8359(18) 0.9865(11) 0.9686(15) 0.083(6) Uani 1 1 d . . . . .
H10 H 0.8770 1.0311 0.9628 0.100 Uiso 1 1 calc R . . . .
O4 O 0.8699(5) 0.5100(8) 0.8719(5) 0.046(3) Uani 1 1 d . . . . .
C3 C 1.0641(7) 0.8985(11) 1.0389(8) 0.049(4) Uani 1 1 d . . . . .
C11 C 0.8485(14) 0.8868(10) 0.9920(9) 0.067(7) Uani 1 1 d . . . . .
H11 H 0.8985 0.8640 1.0030 0.081 Uiso 1 1 calc R . . . .
C4 C 1.1539(7) 0.7257(12) 1.0305(7) 0.041(3) Uani 1 1 d . . . . .
C29 C 0.9962(9) 0.5035(14) 0.8423(8) 0.066(5) Uani 1 1 d . . . . .
H29 H 0.9991 0.5766 0.8439 0.079 Uiso 1 1 calc R . . . .
C8 C 0.7031(12) 0.9547(15) 0.9622(10) 0.078(6) Uani 1 1 d . . . . .
H8 H 0.6527 0.9765 0.9518 0.093 Uiso 1 1 calc R . . . .
C9 C 0.7616(13) 1.0201(16) 0.9536(11) 0.092(7) Uani 1 1 d . . . . .
H9 H 0.7521 1.0879 0.9376 0.111 Uiso 1 1 calc R . . . .
N11 N 0.7443(7) 0.6644(9) 0.8342(7) 0.051(3) Uani 1 1 d . . . . .
N8 N 0.8106(7) 0.5959(8) 1.1246(5) 0.046(3) Uani 1 1 d . . . . .
C18 C 0.9240(12) 0.7025(19) 1.1545(12) 0.083(8) Uani 1 1 d . . . . .
H18A H 0.9388 0.7603 1.1832 0.125 Uiso 1 1 calc R . . . .
H18B H 0.9559 0.6427 1.1662 0.125 Uiso 1 1 calc R . . . .
H18C H 0.9302 0.7223 1.1098 0.125 Uiso 1 1 calc R . . . .
C17 C 0.7368(9) 0.5675(13) 1.1266(8) 0.057(4) Uani 1 1 d . . . . .
H17 H 0.7162 0.5143 1.0992 0.069 Uiso 1 1 calc R . . . .
C23 C 1.0275(8) 0.4804(13) 1.0759(9) 0.059(4) Uani 1 1 d . . . . .
H23 H 1.0413 0.5372 1.0507 0.071 Uiso 1 1 calc R . . . .
C19 C 0.9491(9) 0.3315(12) 1.0868(9) 0.058(4) Uani 1 1 d . . . . .
C26 C 0.9858(10) 0.2903(15) 0.8360(9) 0.077(6) Uani 1 1 d . . . . .
H26 H 0.9822 0.2173 0.8341 0.092 Uiso 1 1 calc R . . . .
C31 C 0.7741(12) 0.7208(16) 0.7877(11) 0.059(6) Uani 1 1 d . . . . .
C28 C 1.0566(10) 0.4467(16) 0.8255(9) 0.083(6) Uani 1 1 d . . . . .
H28 H 1.1018 0.4800 0.8162 0.100 Uiso 1 1 calc R . . . .
C13 C 0.8432(10) 0.6756(12) 1.1610(7) 0.058(4) Uani 1 1 d . . . . .
C35 C 0.6814(9) 0.6013(11) 0.8231(8) 0.056(4) Uani 1 1 d . . . . .
H35 H 0.6642 0.5600 0.8565 0.067 Uiso 1 1 calc R . . . .
C14 C 0.7968(12) 0.7262(15) 1.2022(9) 0.084(6) Uani 1 1 d . . . . .
H14 H 0.8166 0.7822 1.2277 0.101 Uiso 1 1 calc R . . . .
C30 C 0.8506(10) 0.3010(14) 0.8696(9) 0.075(6) Uani 1 1 d . . . . .
H30A H 0.8539 0.2261 0.8644 0.112 Uiso 1 1 calc R . . . .
H30B H 0.8420 0.3173 0.9143 0.112 Uiso 1 1 calc R . . . .
H30C H 0.8088 0.3277 0.8407 0.112 Uiso 1 1 calc R . . . .
C16 C 0.6922(11) 0.6167(14) 1.1688(9) 0.075(6) Uani 1 1 d . . . . .
H16 H 0.6416 0.5955 1.1712 0.090 Uiso 1 1 calc R . . . .
C32 C 0.7374(14) 0.7178(17) 0.7244(10) 0.091(7) Uani 1 1 d . . . . .
H32 H 0.7573 0.7566 0.6911 0.110 Uiso 1 1 calc R . . . .
C12 C 0.6561(10) 0.7764(16) 0.9992(10) 0.092(7) Uani 1 1 d . . . . .
H12A H 0.6070 0.8087 0.9882 0.139 Uiso 1 1 calc R . . . .
H12B H 0.6608 0.7149 0.9725 0.139 Uiso 1 1 calc R . . . .
H12C H 0.6605 0.7565 1.0448 0.139 Uiso 1 1 calc R . . . .
C21 C 1.0475(11) 0.3731(17) 1.1707(10) 0.085(6) Uani 1 1 d . . . . .
H21 H 1.0742 0.3571 1.2110 0.102 Uiso 1 1 calc R . . . .
C34 C 0.6449(11) 0.6005(14) 0.7622(10) 0.079(5) Uani 1 1 d . . . . .
H34 H 0.6005 0.5607 0.7539 0.095 Uiso 1 1 calc R . . . .
C15 C 0.7211(14) 0.6955(16) 1.2065(10) 0.089(7) Uani 1 1 d . . . . .
H15 H 0.6909 0.7294 1.2354 0.107 Uiso 1 1 calc R . . . .
C27 C 1.0505(13) 0.3359(16) 0.8224(10) 0.094(7) Uani 1 1 d . . . . .
H27 H 1.0916 0.2955 0.8109 0.113 Uiso 1 1 calc R . . . .
C33 C 0.6734(15) 0.6596(18) 0.7105(11) 0.102(8) Uani 1 1 d . . . . .
H33 H 0.6487 0.6583 0.6683 0.122 Uiso 1 1 calc R . . . .
C20 C 0.9891(10) 0.3099(14) 1.1457(10) 0.074(5) Uani 1 1 d . . . . .
H20 H 0.9762 0.2507 1.1693 0.089 Uiso 1 1 calc R . . . .
C24 C 0.8847(11) 0.2700(14) 1.0566(10) 0.095(7) Uani 1 1 d . . . . .
H24A H 0.8754 0.2109 1.0842 0.142 Uiso 1 1 calc R . . . .
H24B H 0.8396 0.3134 1.0515 0.142 Uiso 1 1 calc R . . . .
H24C H 0.8968 0.2453 1.0142 0.142 Uiso 1 1 calc R . . . .
C22 C 1.0668(10) 0.4603(16) 1.1363(10) 0.085(6) Uani 1 1 d . . . . .
H22 H 1.1056 0.5053 1.1533 0.102 Uiso 1 1 calc R . . . .
C36 C 0.8425(10) 0.7832(14) 0.8057(9) 0.088(6) Uani 1 1 d . . . . .
H36A H 0.8575 0.8195 0.7675 0.132 Uiso 1 1 calc R . . . .
H36B H 0.8318 0.8336 0.8387 0.132 Uiso 1 1 calc R . . . .
H36C H 0.8835 0.7377 0.8226 0.132 Uiso 1 1 calc R . . . .
O6 O 0.9279(9) 1.0320(17) 1.1618(9) 0.101(6) Uani 1 1 d D . . . .
O9 O 1.2357(10) 0.5335(13) 0.7725(8) 0.088(5) Uani 1 1 d D . . . .
O8 O 0.8961(8) 1.0588(10) 0.7818(7) 0.076(4) Uani 1 1 d D . . . .
O7 O 1.2683(9) 0.5047(14) 1.1386(9) 0.114(6) Uani 1 1 d D . . . .
H9A H 1.265(11) 0.471(10) 0.784(8) 0.137 Uiso 1 1 d DR . . . .
H9B H 1.213(10) 0.554(13) 0.811(5) 0.137 Uiso 1 1 d DR . . . .
H8A H 0.914(11) 1.044(14) 0.739(4) 0.137 Uiso 1 1 d DR . . . .
H8B H 0.917(12) 1.002(12) 0.809(7) 0.137 Uiso 1 1 d DR . . . .
H7A H 1.255(9) 0.577(5) 1.132(11) 0.137 Uiso 1 1 d DR . . . .
H7B H 1.321(4) 0.503(13) 1.154(11) 0.137 Uiso 1 1 d DR . . . .
H6A H 0.960(8) 0.982(12) 1.141(10) 0.137 Uiso 1 1 d DR . . . .
H6B H 0.965(8) 1.073(14) 1.189(10) 0.137 Uiso 1 1 d DR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Er1 O5 2.263(9) . ?
Er1 N1 2.347(11) . ?
Er1 O1 2.269(8) . ?
Er1 O3 2.298(11) . ?
Er1 O2 2.276(11) . ?
Er1 N2 2.339(12) 3_445 ?
Er1 O4 2.284(10) . ?
Fe1 C6 1.921(16) . ?
Fe1 C2 1.926(12) . ?
Fe1 C1 1.899(14) . ?
Fe1 C5 1.958(14) . ?
Fe1 C3 1.933(16) . ?
Fe1 C4 1.970(16) . ?
O5 N11 1.337(14) . ?
N1 C1 1.158(15) . ?
C6 N6 1.130(17) . ?
N9 O3 1.347(15) . ?
N9 C23 1.332(17) . ?
N9 C19 1.350(17) . ?
O1 N7 1.350(13) . ?
C2 N2 1.141(16) . ?
N3 C3 1.158(17) . ?
O2 N8 1.355(13) . ?
C5 N5 1.146(15) . ?
N4 C4 1.119(16) . ?
N7 C7 1.304(18) . ?
N7 C11 1.35(2) . ?
N10 C25 1.321(18) . ?
N10 O4 1.329(13) . ?
N10 C29 1.387(17) . ?
C25 C26 1.42(2) . ?
C25 C30 1.45(2) . ?
C7 C8 1.41(2) . ?
C7 C12 1.49(2) . ?
N2 Er1 2.339(12) 3 ?
C10 H10 0.9300 . ?
C10 C11 1.36(2) . ?
C10 C9 1.37(3) . ?
C11 H11 0.9300 . ?
C29 H29 0.9300 . ?
C29 C28 1.35(2) . ?
C8 H8 0.9300 . ?
C8 C9 1.34(2) . ?
C9 H9 0.9300 . ?
N11 C31 1.33(2) . ?
N11 C35 1.364(17) . ?
N8 C17 1.342(17) . ?
N8 C13 1.352(18) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C18 C13 1.47(2) . ?
C17 H17 0.9300 . ?
C17 C16 1.36(2) . ?
C23 H23 0.9300 . ?
C23 C22 1.38(2) . ?
C19 C20 1.36(2) . ?
C19 C24 1.46(2) . ?
C26 H26 0.9300 . ?
C26 C27 1.32(2) . ?
C31 C32 1.39(3) . ?
C31 C36 1.46(2) . ?
C28 H28 0.9300 . ?
C28 C27 1.41(2) . ?
C13 C14 1.38(2) . ?
C35 H35 0.9300 . ?
C35 C34 1.35(2) . ?
C14 H14 0.9300 . ?
C14 C15 1.39(3) . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C16 H16 0.9300 . ?
C16 C15 1.34(2) . ?
C32 H32 0.9300 . ?
C32 C33 1.35(3) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C21 H21 0.9300 . ?
C21 C20 1.36(2) . ?
C21 C22 1.37(2) . ?
C34 H34 0.9300 . ?
C34 C33 1.42(3) . ?
C15 H15 0.9300 . ?
C27 H27 0.9300 . ?
C33 H33 0.9300 . ?
C20 H20 0.9300 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C22 H22 0.9300 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
O6 H6A 0.96(3) . ?
O6 H6B 0.97(3) . ?
O9 H9A 0.96(3) . ?
O9 H9B 0.96(3) . ?
O8 H8A 0.97(3) . ?
O8 H8B 0.96(3) . ?
O7 H7A 0.96(3) . ?
O7 H7B 0.95(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O5 Er1 N1 94.1(4) . . ?
O5 Er1 O1 71.8(3) . . ?
O5 Er1 O3 149.0(3) . . ?
O5 Er1 O2 138.8(3) . . ?
O5 Er1 N2 85.3(4) . 3_445 ?
O5 Er1 O4 73.9(3) . . ?
O1 Er1 N1 83.8(3) . . ?
O1 Er1 O3 138.2(4) . . ?
O1 Er1 O2 71.9(3) . . ?
O1 Er1 N2 102.2(4) . 3_445 ?
O1 Er1 O4 143.5(3) . . ?
O3 Er1 N1 83.9(4) . . ?
O3 Er1 N2 93.2(4) . 3_445 ?
O2 Er1 N1 100.7(4) . . ?
O2 Er1 O3 71.4(4) . . ?
O2 Er1 N2 83.9(4) . 3_445 ?
O2 Er1 O4 144.6(3) . . ?
N2 Er1 N1 173.4(5) 3_445 . ?
O4 Er1 N1 86.4(4) . . ?
O4 Er1 O3 75.1(4) . . ?
O4 Er1 N2 87.1(4) . 3_445 ?
C6 Fe1 C2 89.7(6) . . ?
C6 Fe1 C5 91.5(6) . . ?
C6 Fe1 C3 88.1(7) . . ?
C6 Fe1 C4 176.0(7) . . ?
C2 Fe1 C5 90.9(5) . . ?
C2 Fe1 C3 89.4(5) . . ?
C2 Fe1 C4 90.6(5) . . ?
C1 Fe1 C6 90.4(6) . . ?
C1 Fe1 C2 180.0(8) . . ?
C1 Fe1 C5 89.1(5) . . ?
C1 Fe1 C3 90.6(5) . . ?
C1 Fe1 C4 89.3(5) . . ?
C5 Fe1 C4 92.4(6) . . ?
C3 Fe1 C5 179.5(6) . . ?
C3 Fe1 C4 88.0(6) . . ?
N11 O5 Er1 138.5(7) . . ?
C1 N1 Er1 176.6(10) . . ?
N6 C6 Fe1 178.9(14) . . ?
O3 N9 C19 120.1(12) . . ?
C23 N9 O3 117.0(13) . . ?
C23 N9 C19 122.9(14) . . ?
N7 O1 Er1 130.5(7) . . ?
N9 O3 Er1 128.1(8) . . ?
N2 C2 Fe1 178.8(12) . . ?
N1 C1 Fe1 177.6(12) . . ?
N8 O2 Er1 124.1(8) . . ?
N5 C5 Fe1 176.6(12) . . ?
C7 N7 O1 119.9(14) . . ?
C7 N7 C11 120.7(15) . . ?
C11 N7 O1 119.4(12) . . ?
C25 N10 O4 118.6(14) . . ?
C25 N10 C29 122.4(14) . . ?
O4 N10 C29 118.9(12) . . ?
N10 C25 C26 117.3(16) . . ?
N10 C25 C30 119.6(16) . . ?
C26 C25 C30 123.1(16) . . ?
N7 C7 C8 120.1(18) . . ?
N7 C7 C12 117.4(17) . . ?
C8 C7 C12 122.5(18) . . ?
C2 N2 Er1 179.4(14) . 3 ?
C11 C10 H10 120.4 . . ?
C11 C10 C9 119(2) . . ?
C9 C10 H10 120.4 . . ?
N10 O4 Er1 127.9(8) . . ?
N3 C3 Fe1 177.9(15) . . ?
N7 C11 C10 121(2) . . ?
N7 C11 H11 119.6 . . ?
C10 C11 H11 119.6 . . ?
N4 C4 Fe1 178.7(13) . . ?
N10 C29 H29 120.2 . . ?
C28 C29 N10 119.7(16) . . ?
C28 C29 H29 120.2 . . ?
C7 C8 H8 120.2 . . ?
C9 C8 C7 119.6(18) . . ?
C9 C8 H8 120.2 . . ?
C10 C9 H9 120.2 . . ?
C8 C9 C10 119.6(19) . . ?
C8 C9 H9 120.2 . . ?
O5 N11 C35 117.8(12) . . ?
C31 N11 O5 118.2(15) . . ?
C31 N11 C35 123.9(17) . . ?
C17 N8 O2 118.7(11) . . ?
C17 N8 C13 123.0(13) . . ?
C13 N8 O2 118.3(12) . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C13 C18 H18A 109.5 . . ?
C13 C18 H18B 109.5 . . ?
C13 C18 H18C 109.5 . . ?
N8 C17 H17 120.0 . . ?
N8 C17 C16 120.0(16) . . ?
C16 C17 H17 120.0 . . ?
N9 C23 H23 120.2 . . ?
N9 C23 C22 119.7(16) . . ?
C22 C23 H23 120.2 . . ?
N9 C19 C20 117.6(15) . . ?
N9 C19 C24 116.9(16) . . ?
C20 C19 C24 125.5(16) . . ?
C25 C26 H26 119.0 . . ?
C27 C26 C25 122.0(18) . . ?
C27 C26 H26 119.0 . . ?
N11 C31 C32 118(2) . . ?
N11 C31 C36 118.6(19) . . ?
C32 C31 C36 123(2) . . ?
C29 C28 H28 120.4 . . ?
C29 C28 C27 119.2(17) . . ?
C27 C28 H28 120.4 . . ?
N8 C13 C18 119.2(15) . . ?
N8 C13 C14 116.3(17) . . ?
C14 C13 C18 124.6(18) . . ?
N11 C35 H35 121.0 . . ?
C34 C35 N11 117.9(16) . . ?
C34 C35 H35 121.0 . . ?
C13 C14 H14 119.3 . . ?
C13 C14 C15 121.4(18) . . ?
C15 C14 H14 119.3 . . ?
C25 C30 H30A 109.5 . . ?
C25 C30 H30B 109.5 . . ?
C25 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C17 C16 H16 120.0 . . ?
C15 C16 C17 119.9(18) . . ?
C15 C16 H16 120.0 . . ?
C31 C32 H32 119.4 . . ?
C33 C32 C31 121(2) . . ?
C33 C32 H32 119.4 . . ?
C7 C12 H12A 109.5 . . ?
C7 C12 H12B 109.5 . . ?
C7 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C20 C21 H21 120.2 . . ?
C20 C21 C22 119.6(19) . . ?
C22 C21 H21 120.2 . . ?
C35 C34 H34 119.5 . . ?
C35 C34 C33 120.9(19) . . ?
C33 C34 H34 119.5 . . ?
C14 C15 H15 120.3 . . ?
C16 C15 C14 119.3(17) . . ?
C16 C15 H15 120.3 . . ?
C26 C27 C28 119.4(18) . . ?
C26 C27 H27 120.3 . . ?
C28 C27 H27 120.3 . . ?
C32 C33 C34 118(2) . . ?
C32 C33 H33 121.0 . . ?
C34 C33 H33 121.0 . . ?
C19 C20 H20 119.3 . . ?
C21 C20 C19 121.4(18) . . ?
C21 C20 H20 119.3 . . ?
C19 C24 H24A 109.5 . . ?
C19 C24 H24B 109.5 . . ?
C19 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C22 H22 120.6 . . ?
C21 C22 C23 118.8(19) . . ?
C21 C22 H22 120.6 . . ?
C31 C36 H36A 109.5 . . ?
C31 C36 H36B 109.5 . . ?
C31 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
H6A O6 H6B 103(4) . . ?
H9A O9 H9B 105(4) . . ?
H8A O8 H8B 104(4) . . ?
H7A O7 H7B 106(4) . . ?

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
O9 H9B N5 0.96(3) 2.21(10) 3.00(2) 139(13) .
O8 H8B N6 0.96(3) 2.04(17) 2.83(2) 138(20) .
O7 H7A N4 0.96(3) 2.10(13) 2.90(2) 139(16) .
O6 H6A N3 0.96(3) 2.00(10) 2.886(19) 152(18) .

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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Er1 O5 N11 C31 -109.8(15) . . . . ?
Er1 O5 N11 C35 73.7(15) . . . . ?
Er1 O1 N7 C7 106.1(13) . . . . ?
Er1 O1 N7 C11 -76.6(15) . . . . ?
Er1 O2 N8 C17 77.2(13) . . . . ?
Er1 O2 N8 C13 -99.9(13) . . . . ?
O5 N11 C31 C32 -174.1(14) . . . . ?
O5 N11 C31 C36 5(2) . . . . ?
O5 N11 C35 C34 172.5(13) . . . . ?
N9 C23 C22 C21 3(3) . . . . ?
N9 C19 C20 C21 0(3) . . . . ?
O1 N7 C7 C8 -179.4(14) . . . . ?
O1 N7 C7 C12 0(2) . . . . ?
O1 N7 C11 C10 179.8(18) . . . . ?
O3 N9 C23 C22 178.4(14) . . . . ?
O3 N9 C19 C20 179.8(14) . . . . ?
O3 N9 C19 C24 -1(2) . . . . ?
O2 N8 C17 C16 -179.9(14) . . . . ?
O2 N8 C13 C18 -2(2) . . . . ?
O2 N8 C13 C14 178.4(14) . . . . ?
N7 C7 C8 C9 -2(3) . . . . ?
N10 C25 C26 C27 -2(3) . . . . ?
N10 C29 C28 C27 1(3) . . . . ?
C25 N10 O4 Er1 98.9(15) . . . . ?
C25 N10 C29 C28 -2(2) . . . . ?
C25 C26 C27 C28 0(3) . . . . ?
C7 N7 C11 C10 -3(3) . . . . ?
C7 C8 C9 C10 1(3) . . . . ?
O4 N10 C25 C26 178.6(13) . . . . ?
O4 N10 C25 C30 -4(2) . . . . ?
O4 N10 C29 C28 -178.3(15) . . . . ?
C11 N7 C7 C8 3(2) . . . . ?
C11 N7 C7 C12 -177.4(14) . . . . ?
C11 C10 C9 C8 0(4) . . . . ?
C29 N10 C25 C26 3(2) . . . . ?
C29 N10 C25 C30 -180.0(15) . . . . ?
C29 N10 O4 Er1 -85.0(15) . . . . ?
C29 C28 C27 C26 0(3) . . . . ?
C9 C10 C11 N7 1(3) . . . . ?
N11 C31 C32 C33 0(3) . . . . ?
N11 C35 C34 C33 3(2) . . . . ?
N8 C17 C16 C15 2(3) . . . . ?
N8 C13 C14 C15 1(3) . . . . ?
C18 C13 C14 C15 -179.1(19) . . . . ?
C17 N8 C13 C18 -178.7(16) . . . . ?
C17 N8 C13 C14 1(2) . . . . ?
C17 C16 C15 C14 0(3) . . . . ?
C23 N9 O3 Er1 -74.0(13) . . . . ?
C23 N9 C19 C20 1(2) . . . . ?
C23 N9 C19 C24 -179.6(15) . . . . ?
C19 N9 O3 Er1 107.5(12) . . . . ?
C19 N9 C23 C22 -3(2) . . . . ?
C31 N11 C35 C34 -4(2) . . . . ?
C31 C32 C33 C34 -1(3) . . . . ?
C13 N8 C17 C16 -3(2) . . . . ?
C13 C14 C15 C16 -2(3) . . . . ?
C35 N11 C31 C32 2(3) . . . . ?
C35 N11 C31 C36 -178.6(14) . . . . ?
C35 C34 C33 C32 -1(3) . . . . ?
C30 C25 C26 C27 -178.9(19) . . . . ?
C12 C7 C8 C9 178.6(18) . . . . ?
C20 C21 C22 C23 -2(3) . . . . ?
C24 C19 C20 C21 -178.6(18) . . . . ?
C22 C21 C20 C19 0(3) . . . . ?
C36 C31 C32 C33 -179.1(19) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_a_CCDC4
_database_code_depnum_ccdc_archive 'CCDC 2072136'
loop_
_audit_author_name
_audit_author_address
'Wenhua Zhu'
;Hubei University
China
;
_audit_update_record             
;
2021-03-22 deposited with the CCDC.	2021-05-27 downloaded from the CCDC.
;
_audit_creation_date             2020-11-09
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelxl_version_number           2014/6
_chemical_name_common            '[DyFe(CN)6](2-PNO)5, ZhangY-14Jul01l'
_chemical_name_systematic        ?
_chemical_formula_moiety         'C36 H35 Dy Fe N11 O5'
_chemical_formula_sum            'C36 H35 Dy Fe N11 O5'
_chemical_formula_weight         920.10
_chemical_melting_point          ?
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'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -0.1892 4.4098 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.4988(5)
_cell_length_b                   10.8647(5)
_cell_length_c                   17.5599(8)
_cell_angle_alpha                90.8070(10)
_cell_angle_beta                 93.728(2)
_cell_angle_gamma                99.903(2)
_cell_volume                     1968.32(16)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5461
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.0323
_cell_measurement_theta_min      3.1524
_shelx_estimated_absorpt_T_max   0.631
_shelx_estimated_absorpt_T_min   0.564
_exptl_absorpt_coefficient_mu    2.307
_exptl_absorpt_correction_T_max  0.629
_exptl_absorpt_correction_T_min  0.562
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.552
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             920
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.22
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0635
_diffrn_reflns_av_unetI/netI     0.0770
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            17920
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.404
_diffrn_reflns_theta_min         3.043
_diffrn_ambient_temperature      293.5
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.981
_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_source                   'fine-focus sealed tube'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5396
_reflns_number_total             7109
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         2.038
_refine_diff_density_min         -1.039
_refine_diff_density_rms         0.128
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     454
_refine_ls_number_reflns         7109
_refine_ls_number_restraints     46
_refine_ls_R_factor_all          0.0747
_refine_ls_R_factor_gt           0.0443
_refine_ls_restrained_S_all      1.016
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0397P)²+3.4305P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0899
_refine_ls_wR_factor_ref         0.1015
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained planarity
 C7, C8, C9, C10, C11, C12, N7
 with sigma of 0.1
3. Uiso/Uaniso restraints and constraints
Uanis(C7) \\sim Ueq, Uanis(C8) \\sim Ueq, Uanis(C9) \\sim Ueq, Uanis(C10) \\sim
Ueq, Uanis(C11) \\sim Ueq, Uanis(C12) \\sim Ueq, Uanis(N7) \\sim Ueq: with
sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C7) = Uanis(C8) = Uanis(C9) = Uanis(C10) = Uanis(C11) = Uanis(C12) =
Uanis(N7)
4.a Me refined with riding coordinates:
 C18(H18A,H18B,H18C), C35(H35A,H35B,H35C), C24(H24A,H24B,H24C), C46(H46A,H46B,
 H46C), C12(H12A,H12B,H12C)
4.b Aromatic/amide H refined with riding coordinates:
 C23(H23), C29(H29), C14(H14), C17(H17), C22(H22), C34(H34), C16(H16),
 C20(H20), C28(H28), C15(H15), C31(H31), C26(H26), C27(H27), C33(H33), C32(H32),
  C21(H21), C8(H8), C9(H9), C11(H11), C10(H10)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Dy1 Dy 0.75932(3) 0.76812(3) 0.24050(2) 0.02616(10) Uani 1 1 d . . . . .
Fe1 Fe 1.0000 1.0000 0.5000 0.0291(3) Uani 1 2 d S T P . .
O3 O 0.7017(4) 0.5785(4) 0.2965(2) 0.0406(11) Uani 1 1 d . . . . .
O2 O 0.9323(4) 0.6614(4) 0.2445(2) 0.0372(10) Uani 1 1 d . . . . .
O5 O 0.7001(5) 0.9617(4) 0.2135(2) 0.0446(12) Uani 1 1 d . . . . .
C1 C 0.9161(6) 0.9199(5) 0.4081(3) 0.0319(14) Uani 1 1 d . . . . .
N1 N 0.8671(5) 0.8728(5) 0.3529(3) 0.0409(14) Uani 1 1 d . . . . .
O4 O 0.5657(4) 0.7655(4) 0.2946(2) 0.0397(11) Uani 1 1 d . . . . .
N9 N 0.7611(5) 0.4795(4) 0.2971(3) 0.0357(12) Uani 1 1 d . . . . .
O1 O 0.9079(4) 0.8629(4) 0.1598(2) 0.0418(11) Uani 1 1 d . . . . .
N8 N 1.0550(5) 0.7018(5) 0.2294(3) 0.0353(12) Uani 1 1 d . . . . .
N11 N 0.6195(5) 1.0272(4) 0.2448(3) 0.0393(13) Uani 1 1 d . . . . .
N10 N 0.4880(5) 0.6712(5) 0.3257(3) 0.0381(13) Uani 1 1 d . . . . .
C23 C 0.7462(7) 0.4042(6) 0.2350(4) 0.0476(18) Uani 1 1 d . . . . .
H23 H 0.6945 0.4207 0.1926 0.057 Uiso 1 1 calc R . . . .
C2 C 0.8628(8) 1.0995(6) 0.5070(3) 0.0455(18) Uani 1 1 d . . . . .
C29 C 0.4266(7) 0.5756(6) 0.2793(4) 0.0462(18) Uani 1 1 d . . . . .
H29 H 0.4416 0.5741 0.2277 0.055 Uiso 1 1 calc R . . . .
C30 C 0.5338(7) 1.0755(6) 0.1982(4) 0.0483(18) Uani 1 1 d . . . . .
C13 C 1.0966(7) 0.6658(6) 0.1624(4) 0.0463(18) Uani 1 1 d . . . . .
N7 N 0.9199(9) 0.9695(8) 0.1223(5) 0.0960(13) Uani 1 1 d . U . . .
C14 C 1.2241(9) 0.7122(8) 0.1479(5) 0.064(2) Uani 1 1 d . . . . .
H14 H 1.2555 0.6905 0.1022 0.077 Uiso 1 1 calc R . . . .
C3 C 1.0994(7) 1.1254(6) 0.4386(4) 0.0399(16) Uani 1 1 d . . . . .
C19 C 0.8345(7) 0.4580(6) 0.3604(4) 0.0460(17) Uani 1 1 d . . . . .
C17 C 1.1347(7) 0.7758(6) 0.2807(4) 0.0490(18) Uani 1 1 d . . . . .
H17 H 1.1038 0.7969 0.3267 0.059 Uiso 1 1 calc R . . . .
N3 N 1.1570(7) 1.1975(7) 0.4009(4) 0.075(2) Uani 1 1 d . . . . .
C25 C 0.4735(8) 0.6766(7) 0.4017(4) 0.057(2) Uani 1 1 d . . . . .
C22 C 0.8077(9) 0.3023(7) 0.2340(5) 0.067(2) Uani 1 1 d . . . . .
H22 H 0.7992 0.2503 0.1908 0.080 Uiso 1 1 calc R . . . .
C34 C 0.6294(8) 1.0487(6) 0.3204(4) 0.054(2) Uani 1 1 d . . . . .
H34 H 0.6915 1.0167 0.3506 0.065 Uiso 1 1 calc R . . . .
C16 C 1.2598(8) 0.8204(7) 0.2665(5) 0.064(2) Uani 1 1 d . . . . .
H16 H 1.3139 0.8716 0.3025 0.077 Uiso 1 1 calc R . . . .
N2 N 0.7825(8) 1.1567(7) 0.5121(4) 0.081(2) Uani 1 1 d . . . . .
C18 C 1.0029(9) 0.5807(8) 0.1114(4) 0.070(2) Uani 1 1 d . . . . .
H18A H 1.0435 0.5621 0.0662 0.105 Uiso 1 1 calc R . . . .
H18B H 0.9743 0.5047 0.1373 0.105 Uiso 1 1 calc R . . . .
H18C H 0.9297 0.6199 0.0976 0.105 Uiso 1 1 calc R . . . .
C20 C 0.8951(8) 0.3561(7) 0.3595(5) 0.064(2) Uani 1 1 d . . . . .
H20 H 0.9466 0.3397 0.4020 0.077 Uiso 1 1 calc R . . . .
C35 C 0.5323(8) 1.0502(8) 0.1143(4) 0.068(2) Uani 1 1 d . . . . .
H35A H 0.4675 1.0896 0.0883 0.102 Uiso 1 1 calc R . . . .
H35B H 0.6157 1.0831 0.0967 0.102 Uiso 1 1 calc R . . . .
H35C H 0.5128 0.9617 0.1042 0.102 Uiso 1 1 calc R . . . .
C28 C 0.3417(8) 0.4806(7) 0.3092(5) 0.065(2) Uani 1 1 d . . . . .
H28 H 0.2989 0.4144 0.2780 0.078 Uiso 1 1 calc R . . . .
C15 C 1.3049(8) 0.7897(8) 0.1999(6) 0.069(2) Uani 1 1 d . . . . .
H15 H 1.3899 0.8206 0.1892 0.083 Uiso 1 1 calc R . . . .
C24 C 0.8474(9) 0.5506(7) 0.4251(4) 0.068(2) Uani 1 1 d . . . . .
H24A H 0.9012 0.5254 0.4663 0.102 Uiso 1 1 calc R . . . .
H24B H 0.8861 0.6314 0.4084 0.102 Uiso 1 1 calc R . . . .
H24C H 0.7632 0.5546 0.4423 0.102 Uiso 1 1 calc R . . . .
C31 C 0.4545(8) 1.1465(8) 0.2328(6) 0.074(3) Uani 1 1 d . . . . .
H31 H 0.3959 1.1824 0.2023 0.089 Uiso 1 1 calc R . . . .
C46 C 0.5480(9) 0.7835(8) 0.4477(4) 0.074(3) Uani 1 1 d . . . . .
H46A H 0.5279 0.7746 0.5001 0.112 Uiso 1 1 calc R . . . .
H46B H 0.6391 0.7850 0.4439 0.112 Uiso 1 1 calc R . . . .
H46C H 0.5253 0.8600 0.4290 0.112 Uiso 1 1 calc R . . . .
C26 C 0.3872(10) 0.5817(9) 0.4311(5) 0.085(3) Uani 1 1 d . . . . .
H26 H 0.3734 0.5833 0.4828 0.102 Uiso 1 1 calc R . . . .
C27 C 0.3210(10) 0.4845(9) 0.3848(6) 0.089(3) Uani 1 1 d . . . . .
H27 H 0.2624 0.4217 0.4054 0.106 Uiso 1 1 calc R . . . .
C33 C 0.5497(9) 1.1170(7) 0.3537(5) 0.072(3) Uani 1 1 d . . . . .
H33 H 0.5565 1.1308 0.4063 0.086 Uiso 1 1 calc R . . . .
C32 C 0.4597(10) 1.1650(8) 0.3089(6) 0.085(3) Uani 1 1 d . . . . .
H32 H 0.4029 1.2098 0.3308 0.102 Uiso 1 1 calc R . . . .
C21 C 0.8806(9) 0.2786(7) 0.2967(6) 0.075(3) Uani 1 1 d . . . . .
H21 H 0.9210 0.2088 0.2969 0.089 Uiso 1 1 calc R . . . .
Fe2 Fe 0.5000 0.5000 0.0000 0.0301(3) Uani 1 2 d S T P . .
N4 N 0.6382(6) 0.6775(5) 0.1278(3) 0.0466(15) Uani 1 1 d . . . . .
C4 C 0.5856(6) 0.6135(6) 0.0787(3) 0.0343(15) Uani 1 1 d . . . . .
C6 C 0.3846(8) 0.4172(6) 0.0742(4) 0.0451(18) Uani 1 1 d . . . . .
C5 C 0.6239(7) 0.3890(6) 0.0258(3) 0.0432(17) Uani 1 1 d . . . . .
N5 N 0.6964(8) 0.3259(7) 0.0417(4) 0.077(2) Uani 1 1 d . . . . .
N6 N 0.3175(8) 0.3706(7) 0.1180(4) 0.077(2) Uani 1 1 d . . . . .
C8 C 1.0099(11) 1.1863(10) 0.0940(6) 0.0960(13) Uani 1 1 d . U . . .
H8 H 1.0644 1.2625 0.1041 0.115 Uiso 1 1 calc R . . . .
C9 C 0.9266(11) 1.1590(10) 0.0366(6) 0.0960(13) Uani 1 1 d . U . . .
H9 H 0.9274 1.2264 0.0045 0.115 Uiso 1 1 calc R . . . .
C11 C 0.8294(10) 0.9569(10) 0.0502(6) 0.0960(13) Uani 1 1 d . U . . .
H11 H 0.7732 0.8830 0.0363 0.115 Uiso 1 1 calc R . . . .
C7 C 1.0024(11) 1.0714(11) 0.1421(6) 0.0960(13) Uani 1 1 d . U . . .
C12 C 1.0714(10) 1.0656(9) 0.2033(6) 0.0960(13) Uani 1 1 d . U . . .
H12A H 1.1285 1.1440 0.2131 0.144 Uiso 1 1 calc R . . . .
H12B H 1.0164 1.0482 0.2448 0.144 Uiso 1 1 calc R . . . .
H12C H 1.1215 1.0003 0.1984 0.144 Uiso 1 1 calc R . . . .
C10 C 0.8361(11) 1.0570(10) 0.0093(6) 0.0960(13) Uani 1 1 d . U . . .
H10 H 0.7837 1.0596 -0.0353 0.115 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Dy1 O3 2.298(4) . ?
Dy1 O2 2.315(4) . ?
Dy1 O5 2.340(4) . ?
Dy1 N1 2.382(5) . ?
Dy1 O4 2.294(4) . ?
Dy1 O1 2.297(4) . ?
Dy1 N4 2.385(5) . ?
Fe1 C1 1.910(6) 2_776 ?
Fe1 C1 1.910(6) . ?
Fe1 C2 1.953(7) . ?
Fe1 C2 1.953(7) 2_776 ?
Fe1 C3 1.951(8) 2_776 ?
Fe1 C3 1.951(8) . ?
O3 N9 1.333(6) . ?
O2 N8 1.333(6) . ?
O5 N11 1.335(6) . ?
C1 N1 1.139(7) . ?
O4 N10 1.341(6) . ?
N9 C23 1.339(8) . ?
N9 C19 1.358(8) . ?
O1 N7 1.331(9) . ?
N8 C13 1.356(8) . ?
N8 C17 1.346(8) . ?
N11 C30 1.353(8) . ?
N11 C34 1.340(8) . ?
N10 C29 1.355(8) . ?
N10 C25 1.354(8) . ?
C23 H23 0.9300 . ?
C23 C22 1.374(9) . ?
C2 N2 1.137(8) . ?
C29 H29 0.9300 . ?
C29 C28 1.376(10) . ?
C30 C35 1.492(10) . ?
C30 C31 1.390(10) . ?
C13 C14 1.388(11) . ?
C13 C18 1.474(10) . ?
N7 C11 1.523(13) . ?
N7 C7 1.310(13) . ?
C14 H14 0.9300 . ?
C14 C15 1.376(11) . ?
C3 N3 1.150(9) . ?
C19 C20 1.369(9) . ?
C19 C24 1.491(9) . ?
C17 H17 0.9300 . ?
C17 C16 1.359(10) . ?
C25 C46 1.481(10) . ?
C25 C26 1.380(11) . ?
C22 H22 0.9300 . ?
C22 C21 1.352(11) . ?
C34 H34 0.9300 . ?
C34 C33 1.363(9) . ?
C16 H16 0.9300 . ?
C16 C15 1.349(11) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C20 H20 0.9300 . ?
C20 C21 1.362(11) . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C28 H28 0.9300 . ?
C28 C27 1.361(11) . ?
C15 H15 0.9300 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C31 H31 0.9300 . ?
C31 C32 1.345(11) . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
C26 H26 0.9300 . ?
C26 C27 1.382(12) . ?
C27 H27 0.9300 . ?
C33 H33 0.9300 . ?
C33 C32 1.366(12) . ?
C32 H32 0.9300 . ?
C21 H21 0.9300 . ?
Fe2 C4 1.910(6) 2_665 ?
Fe2 C4 1.910(6) . ?
Fe2 C6 1.959(8) 2_665 ?
Fe2 C6 1.959(8) . ?
Fe2 C5 1.957(7) 2_665 ?
Fe2 C5 1.957(7) . ?
N4 C4 1.149(7) . ?
C6 N6 1.141(9) . ?
C5 N5 1.134(8) . ?
C8 H8 0.9300 . ?
C8 C9 1.287(14) . ?
C8 C7 1.511(13) . ?
C9 H9 0.9300 . ?
C9 C10 1.387(14) . ?
C11 H11 0.9300 . ?
C11 C10 1.306(12) . ?
C7 C12 1.264(13) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C10 H10 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 Dy1 O2 70.37(15) . . ?
O3 Dy1 O5 145.78(16) . . ?
O3 Dy1 N1 95.46(17) . . ?
O3 Dy1 N4 87.28(18) . . ?
O2 Dy1 O5 143.14(16) . . ?
O2 Dy1 N1 84.38(16) . . ?
O2 Dy1 N4 100.91(17) . . ?
O5 Dy1 N1 84.58(16) . . ?
O5 Dy1 N4 90.56(17) . . ?
N1 Dy1 N4 174.63(18) . . ?
O4 Dy1 O3 71.26(14) . . ?
O4 Dy1 O2 140.09(15) . . ?
O4 Dy1 O5 74.54(15) . . ?
O4 Dy1 N1 88.74(17) . . ?
O4 Dy1 O1 148.10(15) . . ?
O4 Dy1 N4 87.77(18) . . ?
O1 Dy1 O3 139.42(14) . . ?
O1 Dy1 O2 71.78(15) . . ?
O1 Dy1 O5 74.29(15) . . ?
O1 Dy1 N1 94.90(18) . . ?
O1 Dy1 N4 85.94(18) . . ?
C1 Fe1 C1 180.0 2_776 . ?
C1 Fe1 C2 90.6(2) 2_776 2_776 ?
C1 Fe1 C2 90.6(2) . . ?
C1 Fe1 C2 89.4(2) . 2_776 ?
C1 Fe1 C2 89.4(2) 2_776 . ?
C1 Fe1 C3 90.9(3) . 2_776 ?
C1 Fe1 C3 90.9(3) 2_776 . ?
C1 Fe1 C3 89.1(3) . . ?
C1 Fe1 C3 89.1(3) 2_776 2_776 ?
C2 Fe1 C2 180.0 2_776 . ?
C3 Fe1 C2 91.7(3) 2_776 2_776 ?
C3 Fe1 C2 88.3(3) . 2_776 ?
C3 Fe1 C2 88.3(3) 2_776 . ?
C3 Fe1 C2 91.7(3) . . ?
C3 Fe1 C3 180.0(3) 2_776 . ?
N9 O3 Dy1 129.1(3) . . ?
N8 O2 Dy1 129.2(3) . . ?
N11 O5 Dy1 133.0(3) . . ?
N1 C1 Fe1 179.3(6) . . ?
C1 N1 Dy1 177.6(6) . . ?
N10 O4 Dy1 130.1(3) . . ?
O3 N9 C23 118.7(5) . . ?
O3 N9 C19 119.2(5) . . ?
C23 N9 C19 122.1(6) . . ?
N7 O1 Dy1 133.4(4) . . ?
O2 N8 C13 118.7(5) . . ?
O2 N8 C17 119.6(5) . . ?
C17 N8 C13 121.6(6) . . ?
O5 N11 C30 118.5(5) . . ?
O5 N11 C34 119.6(5) . . ?
C34 N11 C30 121.8(6) . . ?
O4 N10 C29 118.3(5) . . ?
O4 N10 C25 118.6(5) . . ?
C25 N10 C29 123.1(6) . . ?
N9 C23 H23 120.1 . . ?
N9 C23 C22 119.7(7) . . ?
C22 C23 H23 120.1 . . ?
N2 C2 Fe1 179.0(7) . . ?
N10 C29 H29 120.3 . . ?
N10 C29 C28 119.4(7) . . ?
C28 C29 H29 120.3 . . ?
N11 C30 C35 118.2(6) . . ?
N11 C30 C31 116.7(7) . . ?
C31 C30 C35 125.1(7) . . ?
N8 C13 C14 117.0(7) . . ?
N8 C13 C18 117.3(7) . . ?
C14 C13 C18 125.6(7) . . ?
O1 N7 C11 111.3(8) . . ?
C7 N7 O1 125.1(10) . . ?
C7 N7 C11 123.5(10) . . ?
C13 C14 H14 119.4 . . ?
C15 C14 C13 121.3(8) . . ?
C15 C14 H14 119.4 . . ?
N3 C3 Fe1 178.4(6) . . ?
N9 C19 C20 118.1(7) . . ?
N9 C19 C24 117.2(6) . . ?
C20 C19 C24 124.6(7) . . ?
N8 C17 H17 119.4 . . ?
N8 C17 C16 121.1(7) . . ?
C16 C17 H17 119.4 . . ?
N10 C25 C46 118.9(7) . . ?
N10 C25 C26 117.1(7) . . ?
C26 C25 C46 124.0(7) . . ?
C23 C22 H22 120.4 . . ?
C21 C22 C23 119.2(7) . . ?
C21 C22 H22 120.4 . . ?
N11 C34 H34 119.6 . . ?
N11 C34 C33 120.8(7) . . ?
C33 C34 H34 119.6 . . ?
C17 C16 H16 120.3 . . ?
C15 C16 C17 119.5(8) . . ?
C15 C16 H16 120.3 . . ?
C13 C18 H18A 109.5 . . ?
C13 C18 H18B 109.5 . . ?
C13 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C19 C20 H20 119.8 . . ?
C21 C20 C19 120.4(7) . . ?
C21 C20 H20 119.8 . . ?
C30 C35 H35A 109.5 . . ?
C30 C35 H35B 109.5 . . ?
C30 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C29 C28 H28 120.3 . . ?
C27 C28 C29 119.4(8) . . ?
C27 C28 H28 120.3 . . ?
C14 C15 H15 120.3 . . ?
C16 C15 C14 119.4(8) . . ?
C16 C15 H15 120.3 . . ?
C19 C24 H24A 109.5 . . ?
C19 C24 H24B 109.5 . . ?
C19 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C30 C31 H31 118.8 . . ?
C32 C31 C30 122.3(8) . . ?
C32 C31 H31 118.8 . . ?
C25 C46 H46A 109.5 . . ?
C25 C46 H46B 109.5 . . ?
C25 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C25 C26 H26 119.5 . . ?
C25 C26 C27 121.0(8) . . ?
C27 C26 H26 119.5 . . ?
C28 C27 C26 119.9(8) . . ?
C28 C27 H27 120.1 . . ?
C26 C27 H27 120.1 . . ?
C34 C33 H33 120.4 . . ?
C34 C33 C32 119.3(8) . . ?
C32 C33 H33 120.4 . . ?
C31 C32 C33 119.0(8) . . ?
C31 C32 H32 120.5 . . ?
C33 C32 H32 120.5 . . ?
C22 C21 C20 120.4(7) . . ?
C22 C21 H21 119.8 . . ?
C20 C21 H21 119.8 . . ?
C4 Fe2 C4 180.0(2) 2_665 . ?
C4 Fe2 C6 90.4(3) . 2_665 ?
C4 Fe2 C6 90.4(3) 2_665 . ?
C4 Fe2 C6 89.6(3) . . ?
C4 Fe2 C6 89.6(3) 2_665 2_665 ?
C4 Fe2 C5 91.4(3) . 2_665 ?
C4 Fe2 C5 91.4(3) 2_665 . ?
C4 Fe2 C5 88.6(3) 2_665 2_665 ?
C4 Fe2 C5 88.6(3) . . ?
C6 Fe2 C6 180.0 . 2_665 ?
C5 Fe2 C6 90.0(3) . . ?
C5 Fe2 C6 90.0(3) . 2_665 ?
C5 Fe2 C6 90.0(3) 2_665 . ?
C5 Fe2 C6 90.0(3) 2_665 2_665 ?
C5 Fe2 C5 180.0 2_665 . ?
C4 N4 Dy1 167.3(5) . . ?
N4 C4 Fe2 177.1(6) . . ?
N6 C6 Fe2 179.0(7) . . ?
N5 C5 Fe2 179.0(7) . . ?
C9 C8 H8 126.4 . . ?
C9 C8 C7 107.2(11) . . ?
C7 C8 H8 126.4 . . ?
C8 C9 H9 111.2 . . ?
C8 C9 C10 137.7(12) . . ?
C10 C9 H9 111.2 . . ?
N7 C11 H11 122.3 . . ?
C10 C11 N7 115.4(11) . . ?
C10 C11 H11 122.3 . . ?
N7 C7 C8 120.6(11) . . ?
C12 C7 N7 115.4(11) . . ?
C12 C7 C8 124.0(12) . . ?
C7 C12 H12A 109.5 . . ?
C7 C12 H12B 109.5 . . ?
C7 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C9 C10 H10 122.2 . . ?
C11 C10 C9 115.6(12) . . ?
C11 C10 H10 122.2 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
