# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_20150526b_0m
_database_code_depnum_ccdc_archive 'CCDC 1940253'
loop_
_audit_author_name
_audit_author_address
'ruirui wang'
;nankai university
China
;
_audit_update_record             
;
2020-01-06 deposited with the CCDC.	2020-03-26 downloaded from the CCDC.
;
_audit_creation_date             2019-12-30
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C60 H56 Co2 Dy2 N28 O8, 5(H2 O)'
_chemical_formula_sum            'C60 H66 Co2 Dy2 N28 O13'
_chemical_formula_weight         1830.26
_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'
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'
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'

_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                   11.8368(7)
_cell_length_b                   12.9003(7)
_cell_length_c                   12.9079(8)
_cell_angle_alpha                77.415(2)
_cell_angle_beta                 70.445(2)
_cell_angle_gamma                87.203(2)
_cell_volume                     1812.08(19)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    2091
_cell_measurement_temperature    297
_cell_measurement_theta_max      23
_cell_measurement_theta_min      3
_shelx_estimated_absorpt_T_max   0.628
_shelx_estimated_absorpt_T_min   0.628
_exptl_absorpt_coefficient_mu    2.567
_exptl_absorpt_correction_T_max  0.7516
_exptl_absorpt_correction_T_min  0.6233
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'light colourless'
_exptl_crystal_colour_lustre     ?
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.677
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             912
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0573
_diffrn_reflns_av_unetI/netI     0.0258
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            88161
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         3.104
_diffrn_ambient_temperature      297
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'CCD Area Detector'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6535
_reflns_number_total             7311
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         1.113
_refine_diff_density_min         -0.901
_refine_diff_density_rms         0.120
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.150
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     482
_refine_ls_number_reflns         7311
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0404
_refine_ls_R_factor_gt           0.0323
_refine_ls_restrained_S_all      1.150
_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)+(0.0164P)²+6.4555P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0669
_refine_ls_wR_factor_ref         0.0703
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Others
 Fixed Sof: O7(0.5) H7A(0.5) H7B(0.5)
3.a Riding coordinates:
 O4(H4A,H4B), O5(H5A,H5B), O6(H6A,H6B), O7(H7A,H7B)
3.b Aromatic/amide H refined with riding coordinates:
 C21(H21), C1(H1), N6(H6), C18(H18), C2(H2), N1(H1A), C20(H20), C4(H4),
 C10(H10), C11(H11), C19(H19), C5(H5), C12(H12), C28(H28)
3.c Idealised Me refined as rotating group:
 C30(H30A,H30B,H30C), C15(H15A,H15B,H15C), C29(H29A,H29B,H29C), C8(H8A,H8B,H8C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
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 0.33256(2) 0.42639(2) 0.80208(2) 0.01610(6) Uani 1 1 d . . . . .
Co1 Co 0.02513(4) 0.75498(4) 0.80941(4) 0.01778(11) Uani 1 1 d . . . . .
O3 O 0.3374(3) 0.5219(2) 0.9379(2) 0.0302(7) Uani 1 1 d . . . . .
O4 O 0.4963(3) 0.3478(2) 0.6861(2) 0.0322(7) Uani 1 1 d . . . . .
H4A H 0.5247 0.3790 0.6139 0.048 Uiso 1 1 d R . . . .
H4B H 0.5503 0.3059 0.7008 0.048 Uiso 1 1 d R . . . .
N14 N 0.2430(4) 0.5480(3) 1.1135(3) 0.0350(9) Uani 1 1 d . . . . .
N10 N 0.1330(4) 0.8064(3) 0.9757(4) 0.0477(11) Uani 1 1 d . . . . .
C21 C 0.5261(4) 0.2359(3) 1.0978(4) 0.0299(9) Uani 1 1 d . . . . .
H21 H 0.5393 0.3081 1.0659 0.036 Uiso 1 1 calc R . . . .
C25 C 0.1456(4) 0.8376(3) 0.6856(4) 0.0337(10) Uani 1 1 d . . . . .
N12 N -0.0940(5) 0.6925(4) 0.6549(4) 0.0589(13) Uani 1 1 d . . . . .
N4 N 0.2141(3) 0.3354(3) 0.7101(3) 0.0210(7) Uani 1 1 d . . . . .
O1 O 0.4666(3) 0.5723(2) 0.7066(2) 0.0277(6) Uani 1 1 d . . . . .
C22 C 0.1195(3) 0.6328(3) 0.8004(3) 0.0197(8) Uani 1 1 d . . . . .
C1 C 0.5886(4) 0.9010(4) 0.4479(4) 0.0369(11) Uani 1 1 d . . . . .
H1 H 0.5746 0.9556 0.3938 0.044 Uiso 1 1 calc R . . . .
C27 C -0.0684(4) 0.8777(3) 0.8165(4) 0.0328(10) Uani 1 1 d . . . . .
C23 C -0.0924(3) 0.6781(3) 0.9390(3) 0.0221(8) Uani 1 1 d . . . . .
N3 N 0.3384(3) 0.5126(2) 0.6016(3) 0.0198(7) Uani 1 1 d . . . . .
N11 N 0.2146(5) 0.8926(4) 0.6128(4) 0.0595(14) Uani 1 1 d . . . . .
N7 N 0.5569(4) 0.0856(3) 1.2303(3) 0.0424(10) Uani 1 1 d . . . . .
C9 C 0.1859(3) 0.3941(3) 0.6220(3) 0.0234(8) Uani 1 1 d . . . . .
N6 N 0.3341(3) 0.1687(3) 0.9473(3) 0.0256(7) Uani 1 1 d . . . . .
H6 H 0.3158 0.1034 0.9805 0.031 Uiso 1 1 calc R . . . .
N13 N -0.1240(5) 0.9528(4) 0.8196(5) 0.0617(14) Uani 1 1 d . . . . .
C18 C 0.4408(4) 0.0678(4) 1.1141(4) 0.0385(11) Uani 1 1 d . . . . .
H18 H 0.3958 0.0239 1.0935 0.046 Uiso 1 1 calc R . . . .
C30 C 0.1365(5) 0.5841(5) 1.1926(4) 0.0557(15) Uani 1 1 d . . . . .
H30A H 0.1004 0.5259 1.2541 0.083 Uiso 1 1 calc GR . . . .
H30B H 0.0801 0.6103 1.1548 0.083 Uiso 1 1 calc GR . . . .
H30C H 0.1591 0.6400 1.2208 0.083 Uiso 1 1 calc GR . . . .
N8 N 0.1774(3) 0.5587(3) 0.7982(3) 0.0260(8) Uani 1 1 d . . . . .
N5 N 0.2894(3) 0.2201(2) 0.8649(3) 0.0210(7) Uani 1 1 d . . . . .
C13 C 0.1680(4) 0.2361(3) 0.7534(3) 0.0232(8) Uani 1 1 d . . . . .
N2 N 0.4052(3) 0.6073(3) 0.5499(3) 0.0236(7) Uani 1 1 d . . . . .
C2 C 0.5193(4) 0.8096(3) 0.4857(4) 0.0333(10) Uani 1 1 d . . . . .
H2 H 0.4571 0.8027 0.4586 0.040 Uiso 1 1 calc R . . . .
N1 N 0.6756(4) 0.9118(3) 0.4883(3) 0.0408(10) Uani 1 1 d . . . . .
H1A H 0.7171 0.9704 0.4647 0.049 Uiso 1 1 calc R . . . .
C20 C 0.5739(4) 0.1884(4) 1.1797(4) 0.0366(11) Uani 1 1 d . . . . .
H20 H 0.6205 0.2301 1.2010 0.044 Uiso 1 1 calc R . . . .
C4 C 0.6351(4) 0.7407(4) 0.6032(4) 0.0367(11) Uani 1 1 d . . . . .
H4 H 0.6529 0.6863 0.6553 0.044 Uiso 1 1 calc R . . . .
C10 C 0.1057(4) 0.3576(4) 0.5804(4) 0.0348(10) Uani 1 1 d . . . . .
H10 H 0.0870 0.3999 0.5204 0.042 Uiso 1 1 calc R . . . .
C15 C 0.1681(5) 0.0595(4) 0.8920(5) 0.0435(12) Uani 1 1 d . . . . .
H15A H 0.2258 0.0204 0.9215 0.065 Uiso 1 1 calc GR . . . .
H15B H 0.1568 0.0273 0.8356 0.065 Uiso 1 1 calc GR . . . .
H15C H 0.0932 0.0586 0.9519 0.065 Uiso 1 1 calc GR . . . .
C11 C 0.0537(5) 0.2575(4) 0.6292(4) 0.0435(12) Uani 1 1 d . . . . .
H11 H -0.0026 0.2325 0.6041 0.052 Uiso 1 1 calc R . . . .
C3 C 0.5425(4) 0.7274(3) 0.5646(3) 0.0249(9) Uani 1 1 d . . . . .
N9 N -0.1606(3) 0.6362(3) 1.0226(3) 0.0289(8) Uani 1 1 d . . . . .
C19 C 0.4923(5) 0.0280(4) 1.1959(5) 0.0478(13) Uani 1 1 d . . . . .
H19 H 0.4809 -0.0440 1.2290 0.057 Uiso 1 1 calc R . . . .
O2 O 0.4364(3) 0.3199(2) 0.9225(2) 0.0264(6) Uani 1 1 d . . . . .
C29 C 0.3362(5) 0.4985(5) 1.1565(5) 0.0585(16) Uani 1 1 d . . . . .
H29A H 0.3604 0.5451 1.1944 0.088 Uiso 1 1 calc GR . . . .
H29B H 0.4040 0.4852 1.0950 0.088 Uiso 1 1 calc GR . . . .
H29C H 0.3058 0.4326 1.2083 0.088 Uiso 1 1 calc GR . . . .
C7 C 0.2511(4) 0.4976(3) 0.5687(3) 0.0245(9) Uani 1 1 d . . . . .
C17 C 0.4580(4) 0.1749(3) 1.0636(3) 0.0246(9) Uani 1 1 d . . . . .
C14 C 0.2124(4) 0.1716(3) 0.8409(3) 0.0243(8) Uani 1 1 d . . . . .
C5 C 0.7010(4) 0.8346(4) 0.5646(5) 0.0436(12) Uani 1 1 d . . . . .
H5 H 0.7628 0.8443 0.5912 0.052 Uiso 1 1 calc R . . . .
C12 C 0.0862(4) 0.1950(4) 0.7156(4) 0.0363(11) Uani 1 1 d . . . . .
H12 H 0.0539 0.1266 0.7480 0.044 Uiso 1 1 calc R . . . .
C8 C 0.2103(5) 0.5764(5) 0.4866(5) 0.0517(15) Uani 1 1 d . . . . .
H8A H 0.2403 0.6460 0.4811 0.077 Uiso 1 1 calc GR . . . .
H8B H 0.1243 0.5761 0.5116 0.077 Uiso 1 1 calc GR . . . .
H8C H 0.2401 0.5581 0.4142 0.077 Uiso 1 1 calc GR . . . .
C6 C 0.4669(3) 0.6267(3) 0.6122(3) 0.0213(8) Uani 1 1 d . . . . .
C16 C 0.4088(3) 0.2270(3) 0.9730(3) 0.0221(8) Uani 1 1 d . . . . .
C26 C -0.0483(4) 0.7169(3) 0.7118(4) 0.0304(10) Uani 1 1 d . . . . .
C24 C 0.0945(4) 0.7898(3) 0.9110(4) 0.0282(9) Uani 1 1 d . . . . .
C28 C 0.2505(4) 0.5529(3) 1.0087(4) 0.0325(10) Uani 1 1 d . . . . .
H28 H 0.1867 0.5814 0.9860 0.039 Uiso 1 1 calc R . . . .
O5 O -0.2592(4) 1.1199(3) 0.9052(4) 0.0643(12) Uani 1 1 d . . . . .
H5A H -0.2081 1.0785 0.8710 0.097 Uiso 1 1 d R . . . .
H5B H -0.2234 1.1463 0.9417 0.097 Uiso 1 1 d R . . . .
O6 O 0.6565(4) 0.2108(4) 0.7374(4) 0.0863(16) Uani 1 1 d . . . . .
H6A H 0.6651 0.1899 0.8020 0.129 Uiso 1 1 d R . . . .
H6B H 0.7189 0.1863 0.6938 0.129 Uiso 1 1 d R . . . .
O7 O 0.8098(11) 0.0844(12) 0.6186(8) 0.120(5) Uani 0.5 1 d . . P . .
H7A H 0.8134 0.0951 0.5500 0.180 Uiso 0.5 1 d R . P . .
H7B H 0.8593 0.0390 0.6389 0.180 Uiso 0.5 1 d R . P . .


_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 2.368(3) . ?
Dy1 O4 2.356(3) . ?
Dy1 N4 2.576(3) . ?
Dy1 O1 2.356(3) . ?
Dy1 N3 2.563(3) . ?
Dy1 N8 2.451(3) . ?
Dy1 N5 2.630(3) . ?
Dy1 N9 2.490(3) 2_567 ?
Dy1 O2 2.449(3) . ?
Co1 C25 1.898(4) . ?
Co1 C22 1.888(4) . ?
Co1 C27 1.887(4) . ?
Co1 C23 1.890(4) . ?
Co1 C26 1.905(5) . ?
Co1 C24 1.900(5) . ?
O3 C28 1.242(5) . ?
O4 H4A 0.8854 . ?
O4 H4B 0.8611 . ?
N14 C30 1.462(6) . ?
N14 C29 1.456(7) . ?
N14 C28 1.313(6) . ?
N10 C24 1.136(6) . ?
C21 H21 0.9300 . ?
C21 C20 1.378(6) . ?
C21 C17 1.384(6) . ?
C25 N11 1.143(6) . ?
N12 C26 1.147(6) . ?
N4 C9 1.353(5) . ?
N4 C13 1.342(5) . ?
O1 C6 1.265(5) . ?
C22 N8 1.149(5) . ?
C1 H1 0.9300 . ?
C1 C2 1.370(6) . ?
C1 N1 1.325(6) . ?
C27 N13 1.145(6) . ?
C23 N9 1.146(5) . ?
N3 N2 1.397(4) . ?
N3 C7 1.280(5) . ?
N7 C20 1.336(6) . ?
N7 C19 1.326(7) . ?
C9 C10 1.381(6) . ?
C9 C7 1.481(6) . ?
N6 H6 0.8600 . ?
N6 N5 1.374(4) . ?
N6 C16 1.351(5) . ?
C18 H18 0.9300 . ?
C18 C19 1.384(7) . ?
C18 C17 1.385(6) . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
N5 C14 1.283(5) . ?
C13 C14 1.480(6) . ?
C13 C12 1.392(6) . ?
N2 C6 1.319(5) . ?
C2 H2 0.9300 . ?
C2 C3 1.388(6) . ?
N1 H1A 0.8600 . ?
N1 C5 1.340(6) . ?
C20 H20 0.9300 . ?
C4 H4 0.9300 . ?
C4 C3 1.378(6) . ?
C4 C5 1.376(6) . ?
C10 H10 0.9300 . ?
C10 C11 1.381(7) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C15 C14 1.493(6) . ?
C11 H11 0.9300 . ?
C11 C12 1.381(7) . ?
C3 C6 1.505(5) . ?
N9 Dy1 2.489(3) 2_567 ?
C19 H19 0.9300 . ?
O2 C16 1.234(5) . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C7 C8 1.488(6) . ?
C17 C16 1.496(5) . ?
C5 H5 0.9300 . ?
C12 H12 0.9300 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C28 H28 0.9300 . ?
O5 H5A 0.8592 . ?
O5 H5B 0.8581 . ?
O6 H6A 0.8573 . ?
O6 H6B 0.8593 . ?
O7 H7A 0.8526 . ?
O7 H7B 0.8699 . ?

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 N4 150.45(10) . . ?
O3 Dy1 N3 124.46(10) . . ?
O3 Dy1 N8 76.41(11) . . ?
O3 Dy1 N5 118.87(10) . . ?
O3 Dy1 N9 71.41(11) . 2_567 ?
O3 Dy1 O2 71.74(10) . . ?
O4 Dy1 O3 126.63(11) . . ?
O4 Dy1 N4 82.56(11) . . ?
O4 Dy1 O1 77.79(11) . . ?
O4 Dy1 N3 75.82(10) . . ?
O4 Dy1 N8 143.13(10) . . ?
O4 Dy1 N5 73.72(10) . . ?
O4 Dy1 N9 136.26(11) . 2_567 ?
O4 Dy1 O2 72.31(10) . . ?
N4 Dy1 N5 59.94(10) . . ?
O1 Dy1 O3 72.86(10) . . ?
O1 Dy1 N4 124.23(10) . . ?
O1 Dy1 N3 63.21(10) . . ?
O1 Dy1 N8 84.26(11) . . ?
O1 Dy1 N5 150.35(10) . . ?
O1 Dy1 N9 141.68(11) . 2_567 ?
O1 Dy1 O2 102.21(9) . . ?
N3 Dy1 N4 61.50(10) . . ?
N3 Dy1 N5 116.15(10) . . ?
N8 Dy1 N4 81.41(11) . . ?
N8 Dy1 N3 67.34(10) . . ?
N8 Dy1 N5 124.03(11) . . ?
N8 Dy1 N9 74.39(11) . 2_567 ?
N9 Dy1 N4 84.06(11) 2_567 . ?
N9 Dy1 N3 131.05(11) 2_567 . ?
N9 Dy1 N5 63.55(11) 2_567 . ?
O2 Dy1 N4 120.41(10) . . ?
O2 Dy1 N3 147.25(10) . . ?
O2 Dy1 N8 143.69(10) . . ?
O2 Dy1 N5 61.37(9) . . ?
O2 Dy1 N9 79.26(11) . 2_567 ?
C25 Co1 C26 91.4(2) . . ?
C25 Co1 C24 90.6(2) . . ?
C22 Co1 C25 91.34(18) . . ?
C22 Co1 C23 90.04(16) . . ?
C22 Co1 C26 90.04(18) . . ?
C22 Co1 C24 89.78(17) . . ?
C27 Co1 C25 88.1(2) . . ?
C27 Co1 C22 179.29(19) . . ?
C27 Co1 C23 90.58(18) . . ?
C27 Co1 C26 89.6(2) . . ?
C27 Co1 C24 90.60(19) . . ?
C23 Co1 C25 176.12(19) . . ?
C23 Co1 C26 92.26(18) . . ?
C23 Co1 C24 85.80(18) . . ?
C24 Co1 C26 178.05(18) . . ?
C28 O3 Dy1 127.4(3) . . ?
Dy1 O4 H4A 117.5 . . ?
Dy1 O4 H4B 132.1 . . ?
H4A O4 H4B 107.3 . . ?
C29 N14 C30 118.0(4) . . ?
C28 N14 C30 121.0(4) . . ?
C28 N14 C29 120.8(4) . . ?
C20 C21 H21 120.4 . . ?
C20 C21 C17 119.1(4) . . ?
C17 C21 H21 120.4 . . ?
N11 C25 Co1 175.9(5) . . ?
C9 N4 Dy1 118.4(3) . . ?
C13 N4 Dy1 122.7(3) . . ?
C13 N4 C9 118.6(3) . . ?
C6 O1 Dy1 121.2(2) . . ?
N8 C22 Co1 177.7(3) . . ?
C2 C1 H1 119.9 . . ?
N1 C1 H1 119.9 . . ?
N1 C1 C2 120.3(4) . . ?
N13 C27 Co1 179.2(5) . . ?
N9 C23 Co1 174.3(4) . . ?
N2 N3 Dy1 117.2(2) . . ?
C7 N3 Dy1 120.2(3) . . ?
C7 N3 N2 116.8(3) . . ?
C19 N7 C20 116.5(4) . . ?
N4 C9 C10 122.1(4) . . ?
N4 C9 C7 116.2(3) . . ?
C10 C9 C7 121.7(4) . . ?
N5 N6 H6 122.0 . . ?
C16 N6 H6 122.0 . . ?
C16 N6 N5 115.9(3) . . ?
C19 C18 H18 120.9 . . ?
C19 C18 C17 118.2(4) . . ?
C17 C18 H18 120.9 . . ?
N14 C30 H30A 109.5 . . ?
N14 C30 H30B 109.5 . . ?
N14 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C22 N8 Dy1 166.8(3) . . ?
N6 N5 Dy1 115.1(2) . . ?
C14 N5 Dy1 124.1(3) . . ?
C14 N5 N6 119.3(3) . . ?
N4 C13 C14 116.1(3) . . ?
N4 C13 C12 122.0(4) . . ?
C12 C13 C14 121.9(4) . . ?
C6 N2 N3 109.9(3) . . ?
C1 C2 H2 120.2 . . ?
C1 C2 C3 119.6(4) . . ?
C3 C2 H2 120.2 . . ?
C1 N1 H1A 118.9 . . ?
C1 N1 C5 122.1(4) . . ?
C5 N1 H1A 118.9 . . ?
C21 C20 H20 118.2 . . ?
N7 C20 C21 123.6(4) . . ?
N7 C20 H20 118.2 . . ?
C3 C4 H4 120.0 . . ?
C5 C4 H4 120.0 . . ?
C5 C4 C3 119.9(4) . . ?
C9 C10 H10 120.5 . . ?
C11 C10 C9 119.0(4) . . ?
C11 C10 H10 120.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
C10 C11 H11 120.3 . . ?
C12 C11 C10 119.3(4) . . ?
C12 C11 H11 120.3 . . ?
C2 C3 C6 122.0(4) . . ?
C4 C3 C2 118.6(4) . . ?
C4 C3 C6 119.3(4) . . ?
C23 N9 Dy1 169.4(3) . 2_567 ?
N7 C19 C18 124.4(5) . . ?
N7 C19 H19 117.8 . . ?
C18 C19 H19 117.8 . . ?
C16 O2 Dy1 124.3(3) . . ?
N14 C29 H29A 109.5 . . ?
N14 C29 H29B 109.5 . . ?
N14 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
N3 C7 C9 115.1(3) . . ?
N3 C7 C8 125.0(4) . . ?
C9 C7 C8 119.9(4) . . ?
C21 C17 C18 118.1(4) . . ?
C21 C17 C16 118.5(4) . . ?
C18 C17 C16 123.4(4) . . ?
N5 C14 C13 114.4(3) . . ?
N5 C14 C15 125.8(4) . . ?
C13 C14 C15 119.8(4) . . ?
N1 C5 C4 119.5(5) . . ?
N1 C5 H5 120.3 . . ?
C4 C5 H5 120.3 . . ?
C13 C12 H12 120.6 . . ?
C11 C12 C13 118.9(4) . . ?
C11 C12 H12 120.6 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
O1 C6 N2 127.5(4) . . ?
O1 C6 C3 117.9(4) . . ?
N2 C6 C3 114.6(3) . . ?
N6 C16 C17 117.8(3) . . ?
O2 C16 N6 121.1(4) . . ?
O2 C16 C17 121.1(4) . . ?
N12 C26 Co1 178.6(5) . . ?
N10 C24 Co1 176.6(4) . . ?
O3 C28 N14 124.2(4) . . ?
O3 C28 H28 117.9 . . ?
N14 C28 H28 117.9 . . ?
H5A O5 H5B 104.8 . . ?
H6A O6 H6B 102.3 . . ?
H7A O7 H7B 116.8 . . ?

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
Dy1 O3 C28 N14 138.6(4) . . . . ?
Dy1 N4 C9 C10 -168.5(3) . . . . ?
Dy1 N4 C9 C7 14.7(4) . . . . ?
Dy1 N4 C13 C14 -14.2(5) . . . . ?
Dy1 N4 C13 C12 167.9(3) . . . . ?
Dy1 O1 C6 N2 -6.4(6) . . . . ?
Dy1 O1 C6 C3 171.5(2) . . . . ?
Dy1 N3 N2 C6 8.5(4) . . . . ?
Dy1 N3 C7 C9 -30.1(5) . . . . ?
Dy1 N3 C7 C8 147.5(4) . . . . ?
Dy1 N5 C14 C13 13.1(5) . . . . ?
Dy1 N5 C14 C15 -167.6(4) . . . . ?
Dy1 O2 C16 N6 14.2(5) . . . . ?
Dy1 O2 C16 C17 -166.7(3) . . . . ?
C21 C17 C16 N6 -174.4(4) . . . . ?
C21 C17 C16 O2 6.3(6) . . . . ?
N4 C9 C10 C11 -0.8(7) . . . . ?
N4 C9 C7 N3 9.6(5) . . . . ?
N4 C9 C7 C8 -168.2(4) . . . . ?
N4 C13 C14 N5 0.6(5) . . . . ?
N4 C13 C14 C15 -178.7(4) . . . . ?
N4 C13 C12 C11 1.5(7) . . . . ?
C1 C2 C3 C4 0.3(7) . . . . ?
C1 C2 C3 C6 177.9(4) . . . . ?
C1 N1 C5 C4 -0.2(8) . . . . ?
N3 N2 C6 O1 -2.0(6) . . . . ?
N3 N2 C6 C3 -179.9(3) . . . . ?
C9 N4 C13 C14 173.4(3) . . . . ?
C9 N4 C13 C12 -4.6(6) . . . . ?
C9 C10 C11 C12 -2.2(8) . . . . ?
N6 N5 C14 C13 178.2(3) . . . . ?
N6 N5 C14 C15 -2.5(6) . . . . ?
C18 C17 C16 N6 6.7(6) . . . . ?
C18 C17 C16 O2 -172.5(4) . . . . ?
C30 N14 C28 O3 -178.7(5) . . . . ?
N5 N6 C16 O2 -1.8(6) . . . . ?
N5 N6 C16 C17 179.0(3) . . . . ?
C13 N4 C9 C10 4.2(6) . . . . ?
C13 N4 C9 C7 -172.6(3) . . . . ?
N2 N3 C7 C9 177.4(3) . . . . ?
N2 N3 C7 C8 -4.9(6) . . . . ?
C2 C1 N1 C5 1.4(8) . . . . ?
C2 C3 C6 O1 -157.2(4) . . . . ?
C2 C3 C6 N2 21.0(6) . . . . ?
N1 C1 C2 C3 -1.5(7) . . . . ?
C20 C21 C17 C18 0.2(7) . . . . ?
C20 C21 C17 C16 -178.8(4) . . . . ?
C20 N7 C19 C18 -1.3(8) . . . . ?
C4 C3 C6 O1 20.4(6) . . . . ?
C4 C3 C6 N2 -161.5(4) . . . . ?
C10 C9 C7 N3 -167.2(4) . . . . ?
C10 C9 C7 C8 15.0(6) . . . . ?
C10 C11 C12 C13 1.9(8) . . . . ?
C3 C4 C5 N1 -0.9(8) . . . . ?
C19 N7 C20 C21 1.6(8) . . . . ?
C19 C18 C17 C21 0.1(7) . . . . ?
C19 C18 C17 C16 179.0(5) . . . . ?
C29 N14 C28 O3 -3.7(7) . . . . ?
C7 N3 N2 C6 161.7(4) . . . . ?
C7 C9 C10 C11 175.7(4) . . . . ?
C17 C21 C20 N7 -1.1(7) . . . . ?
C17 C18 C19 N7 0.5(9) . . . . ?
C14 C13 C12 C11 -176.3(4) . . . . ?
C5 C4 C3 C2 0.9(7) . . . . ?
C5 C4 C3 C6 -176.7(4) . . . . ?
C12 C13 C14 N5 178.6(4) . . . . ?
C12 C13 C14 C15 -0.7(6) . . . . ?
C16 N6 N5 Dy1 -9.5(4) . . . . ?
C16 N6 N5 C14 -175.9(4) . . . . ?

_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_20150526a_0m
_database_code_depnum_ccdc_archive 'CCDC 1951358'
loop_
_audit_author_name
_audit_author_address
'ruirui wang'
;nankai university
China
;
_audit_update_record             
;
2020-01-06 deposited with the CCDC.	2020-03-26 downloaded from the CCDC.
;
_audit_creation_date             2019-12-30
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C60 H56 Co2 Ho2 N28 O8, 5(H2 O)'
_chemical_formula_sum            'C60 H66 Co2 Ho2 N28 O13'
_chemical_formula_weight         1835.12
_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'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ho Ho -0.2175 4.6783 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_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                   11.839(3)
_cell_length_b                   12.878(3)
_cell_length_c                   12.889(3)
_cell_angle_alpha                77.337(8)
_cell_angle_beta                 70.373(7)
_cell_angle_gamma                87.128(8)
_cell_volume                     1805.3(8)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9195
_cell_measurement_temperature    298.14
_cell_measurement_theta_max      25.46
_cell_measurement_theta_min      2.90
_shelx_estimated_absorpt_T_max   0.614
_shelx_estimated_absorpt_T_min   0.614
_exptl_absorpt_coefficient_mu    2.699
_exptl_absorpt_correction_T_max  0.7651
_exptl_absorpt_correction_T_min  0.5183
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic orangish orange'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   orangish
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.688
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             914
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0866
_diffrn_reflns_av_unetI/netI     0.0447
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            63797
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.487
_diffrn_reflns_theta_min         3.109
_diffrn_ambient_temperature      298.14
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.995
_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                   ?
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5684
_reflns_number_total             6695
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         1.642
_refine_diff_density_min         -1.710
_refine_diff_density_rms         0.177
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.149
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     482
_refine_ls_number_reflns         6695
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0614
_refine_ls_R_factor_gt           0.0468
_refine_ls_restrained_S_all      1.149
_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)+18.6877P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0964
_refine_ls_wR_factor_ref         0.1019
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Others
 Fixed Sof: O7(0.5) H7A(0.5) H7B(0.5)
3.a Riding coordinates:
 O4(H4A,H4B), O5(H5A,H5B), O6(H6A,H6B), O7(H7A,H7B)
3.b Aromatic/amide H refined with riding coordinates:
 C21(H21), C1(H1), N6(H6), C18(H18), C2(H2), N1(H1A), C20(H20), C4(H4),
 C10(H10), C11(H11), C19(H19), C5(H5), C12(H12), C28(H28)
3.c Idealised Me refined as rotating group:
 C30(H30A,H30B,H30C), C15(H15A,H15B,H15C), C29(H29A,H29B,H29C), C8(H8A,H8B,H8C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
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
Ho1 Ho 0.33170(3) 0.42627(2) 0.80180(3) 0.01598(9) Uani 1 1 d . . . . .
Co1 Co 0.02514(8) 0.75481(7) 0.80924(7) 0.0177(2) Uani 1 1 d . . . . .
O3 O 0.3363(5) 0.5209(4) 0.9368(4) 0.0282(11) Uani 1 1 d . . . . .
O4 O 0.4948(4) 0.3481(4) 0.6861(4) 0.0312(12) Uani 1 1 d . . . . .
H4A H 0.5232 0.3792 0.6139 0.047 Uiso 1 1 d R . . . .
H4B H 0.5489 0.3061 0.7008 0.047 Uiso 1 1 d R . . . .
N14 N 0.2432(6) 0.5480(5) 1.1127(5) 0.0341(15) Uani 1 1 d . . . . .
N10 N 0.1333(7) 0.8067(6) 0.9752(7) 0.0477(19) Uani 1 1 d . . . . .
C21 C 0.5249(7) 0.2371(6) 1.0971(6) 0.0303(17) Uani 1 1 d . . . . .
H21 H 0.5375 0.3095 1.0652 0.036 Uiso 1 1 calc R . . . .
C25 C 0.1441(7) 0.8370(6) 0.6853(6) 0.0330(18) Uani 1 1 d . . . . .
N12 N -0.0949(8) 0.6916(7) 0.6549(7) 0.057(2) Uani 1 1 d . . . . .
N4 N 0.2137(5) 0.3365(4) 0.7106(5) 0.0216(12) Uani 1 1 d . . . . .
O1 O 0.4659(4) 0.5718(4) 0.7069(4) 0.0264(11) Uani 1 1 d . . . . .
C22 C 0.1198(6) 0.6326(5) 0.8004(5) 0.0188(14) Uani 1 1 d . . . . .
C1 C 0.5892(8) 0.9013(6) 0.4485(6) 0.0359(19) Uani 1 1 d . . . . .
H1 H 0.5755 0.9564 0.3944 0.043 Uiso 1 1 calc R . . . .
C27 C -0.0687(7) 0.8782(6) 0.8153(7) 0.0353(18) Uani 1 1 d . . . . .
C23 C -0.0921(6) 0.6778(5) 0.9390(6) 0.0208(14) Uani 1 1 d . . . . .
N3 N 0.3389(5) 0.5127(4) 0.6023(5) 0.0215(12) Uani 1 1 d . . . . .
N11 N 0.2135(8) 0.8921(6) 0.6113(7) 0.060(2) Uani 1 1 d . . . . .
N7 N 0.5573(7) 0.0867(6) 1.2301(6) 0.0441(18) Uani 1 1 d . . . . .
C9 C 0.1862(6) 0.3953(6) 0.6220(6) 0.0227(15) Uani 1 1 d . . . . .
N6 N 0.3335(5) 0.1690(4) 0.9475(5) 0.0249(13) Uani 1 1 d . . . . .
H6 H 0.3151 0.1036 0.9811 0.030 Uiso 1 1 calc R . . . .
N13 N -0.1243(8) 0.9536(6) 0.8181(8) 0.061(2) Uani 1 1 d . . . . .
C18 C 0.4408(8) 0.0682(6) 1.1148(7) 0.0363(19) Uani 1 1 d . . . . .
H18 H 0.3955 0.0239 1.0949 0.044 Uiso 1 1 calc R . . . .
C30 C 0.1362(9) 0.5851(8) 1.1921(8) 0.056(3) Uani 1 1 d . . . . .
H30A H 0.1026 0.5282 1.2562 0.085 Uiso 1 1 calc GR . . . .
H30B H 0.0780 0.6075 1.1554 0.085 Uiso 1 1 calc GR . . . .
H30C H 0.1583 0.6439 1.2166 0.085 Uiso 1 1 calc GR . . . .
N8 N 0.1774(5) 0.5584(5) 0.7979(5) 0.0263(13) Uani 1 1 d . . . . .
N5 N 0.2888(5) 0.2202(4) 0.8646(5) 0.0209(12) Uani 1 1 d . . . . .
C13 C 0.1671(6) 0.2365(5) 0.7537(6) 0.0227(15) Uani 1 1 d . . . . .
N2 N 0.4052(5) 0.6073(4) 0.5500(5) 0.0220(12) Uani 1 1 d . . . . .
C2 C 0.5196(7) 0.8096(6) 0.4860(6) 0.0331(18) Uani 1 1 d . . . . .
H2 H 0.4576 0.8028 0.4586 0.040 Uiso 1 1 calc R . . . .
N1 N 0.6757(6) 0.9112(5) 0.4893(6) 0.0400(17) Uani 1 1 d . . . . .
H1A H 0.7175 0.9696 0.4657 0.048 Uiso 1 1 calc R . . . .
C20 C 0.5738(7) 0.1894(7) 1.1792(7) 0.0372(19) Uani 1 1 d . . . . .
H20 H 0.6207 0.2314 1.1999 0.045 Uiso 1 1 calc R . . . .
C4 C 0.6350(7) 0.7403(6) 0.6043(7) 0.0352(19) Uani 1 1 d . . . . .
H4 H 0.6525 0.6857 0.6567 0.042 Uiso 1 1 calc R . . . .
C10 C 0.1064(7) 0.3582(6) 0.5796(6) 0.0348(18) Uani 1 1 d . . . . .
H10 H 0.0881 0.4002 0.5191 0.042 Uiso 1 1 calc R . . . .
C15 C 0.1682(8) 0.0597(6) 0.8929(7) 0.044(2) Uani 1 1 d . . . . .
H15A H 0.2271 0.0204 0.9205 0.066 Uiso 1 1 calc GR . . . .
H15B H 0.1548 0.0277 0.8372 0.066 Uiso 1 1 calc GR . . . .
H15C H 0.0944 0.0587 0.9543 0.066 Uiso 1 1 calc GR . . . .
C11 C 0.0550(8) 0.2586(7) 0.6284(7) 0.044(2) Uani 1 1 d . . . . .
H11 H -0.0006 0.2334 0.6026 0.053 Uiso 1 1 calc R . . . .
C3 C 0.5429(6) 0.7272(5) 0.5651(6) 0.0230(15) Uani 1 1 d . . . . .
N9 N -0.1598(5) 0.6358(5) 1.0236(5) 0.0290(14) Uani 1 1 d . . . . .
C19 C 0.4931(8) 0.0288(7) 1.1957(8) 0.047(2) Uani 1 1 d . . . . .
H19 H 0.4826 -0.0435 1.2286 0.057 Uiso 1 1 calc R . . . .
O2 O 0.4350(4) 0.3208(4) 0.9225(4) 0.0236(11) Uani 1 1 d . . . . .
C29 C 0.3358(8) 0.4999(9) 1.1574(8) 0.057(3) Uani 1 1 d . . . . .
H29A H 0.3643 0.5501 1.1885 0.086 Uiso 1 1 calc GR . . . .
H29B H 0.4011 0.4799 1.0978 0.086 Uiso 1 1 calc GR . . . .
H29C H 0.3030 0.4378 1.2153 0.086 Uiso 1 1 calc GR . . . .
C7 C 0.2514(6) 0.4984(6) 0.5676(5) 0.0243(15) Uani 1 1 d . . . . .
C17 C 0.4574(6) 0.1759(5) 1.0634(6) 0.0243(15) Uani 1 1 d . . . . .
C14 C 0.2119(6) 0.1715(5) 0.8413(6) 0.0226(15) Uani 1 1 d . . . . .
C5 C 0.7009(7) 0.8340(7) 0.5658(8) 0.044(2) Uani 1 1 d . . . . .
H5 H 0.7625 0.8436 0.5927 0.053 Uiso 1 1 calc R . . . .
C12 C 0.0858(7) 0.1959(6) 0.7155(7) 0.0348(18) Uani 1 1 d . . . . .
H12 H 0.0527 0.1277 0.7482 0.042 Uiso 1 1 calc R . . . .
C8 C 0.2106(8) 0.5776(7) 0.4858(7) 0.051(3) Uani 1 1 d . . . . .
H8A H 0.2423 0.6469 0.4790 0.077 Uiso 1 1 calc GR . . . .
H8B H 0.1246 0.5786 0.5120 0.077 Uiso 1 1 calc GR . . . .
H8C H 0.2386 0.5585 0.4136 0.077 Uiso 1 1 calc GR . . . .
C6 C 0.4668(6) 0.6265(5) 0.6118(6) 0.0214(15) Uani 1 1 d . . . . .
C16 C 0.4081(6) 0.2275(5) 0.9728(6) 0.0218(15) Uani 1 1 d . . . . .
C26 C -0.0499(7) 0.7160(6) 0.7127(6) 0.0311(17) Uani 1 1 d . . . . .
C24 C 0.0951(7) 0.7901(5) 0.9107(6) 0.0277(16) Uani 1 1 d . . . . .
C28 C 0.2500(7) 0.5524(6) 1.0086(6) 0.0313(17) Uani 1 1 d . . . . .
H28 H 0.1859 0.5812 0.9865 0.038 Uiso 1 1 calc R . . . .
O5 O -0.2593(6) 1.1201(6) 0.9055(6) 0.065(2) Uani 1 1 d . . . . .
H5A H -0.2081 1.0787 0.8714 0.097 Uiso 1 1 d R . . . .
H5B H -0.2235 1.1464 0.9421 0.097 Uiso 1 1 d R . . . .
O6 O 0.6539(7) 0.2110(6) 0.7391(7) 0.084(3) Uani 1 1 d . . . . .
H6A H 0.6625 0.1901 0.8037 0.127 Uiso 1 1 d R . . . .
H6B H 0.7164 0.1865 0.6956 0.127 Uiso 1 1 d R . . . .
O7 O 0.8107(17) 0.0863(17) 0.6188(12) 0.108(7) Uani 0.5 1 d . . P . .
H7A H 0.8143 0.0970 0.5503 0.162 Uiso 0.5 1 d R . P . .
H7B H 0.8602 0.0409 0.6392 0.162 Uiso 0.5 1 d R . P . .


_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
Ho1 O3 2.348(4) . ?
Ho1 O4 2.344(5) . ?
Ho1 N4 2.555(6) . ?
Ho1 O1 2.350(4) . ?
Ho1 N3 2.542(5) . ?
Ho1 N8 2.439(6) . ?
Ho1 N5 2.622(5) . ?
Ho1 N9 2.479(6) 2_567 ?
Ho1 O2 2.439(4) . ?
Co1 C25 1.885(8) . ?
Co1 C22 1.887(7) . ?
Co1 C27 1.893(8) . ?
Co1 C23 1.887(7) . ?
Co1 C26 1.910(8) . ?
Co1 C24 1.905(8) . ?
O3 C28 1.247(9) . ?
O4 H4A 0.8833 . ?
O4 H4B 0.8600 . ?
N14 C30 1.471(10) . ?
N14 C29 1.455(11) . ?
N14 C28 1.305(9) . ?
N10 C24 1.133(10) . ?
C21 H21 0.9300 . ?
C21 C20 1.387(10) . ?
C21 C17 1.376(10) . ?
C25 N11 1.150(10) . ?
N12 C26 1.150(10) . ?
N4 C9 1.353(8) . ?
N4 C13 1.350(9) . ?
O1 C6 1.269(8) . ?
C22 N8 1.146(8) . ?
C1 H1 0.9300 . ?
C1 C2 1.374(10) . ?
C1 N1 1.321(10) . ?
C27 N13 1.147(10) . ?
C23 N9 1.149(8) . ?
N3 N2 1.391(7) . ?
N3 C7 1.293(9) . ?
N7 C20 1.334(10) . ?
N7 C19 1.326(11) . ?
C9 C10 1.388(10) . ?
C9 C7 1.477(10) . ?
N6 H6 0.8600 . ?
N6 N5 1.376(8) . ?
N6 C16 1.350(9) . ?
C18 H18 0.9300 . ?
C18 C19 1.379(11) . ?
C18 C17 1.393(10) . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
N5 C14 1.279(8) . ?
C13 C14 1.482(10) . ?
C13 C12 1.387(10) . ?
N2 C6 1.312(9) . ?
C2 H2 0.9300 . ?
C2 C3 1.388(10) . ?
N1 H1A 0.8600 . ?
N1 C5 1.337(10) . ?
C20 H20 0.9300 . ?
C4 H4 0.9300 . ?
C4 C3 1.377(10) . ?
C4 C5 1.372(11) . ?
C10 H10 0.9300 . ?
C10 C11 1.370(11) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C15 C14 1.486(10) . ?
C11 H11 0.9300 . ?
C11 C12 1.376(11) . ?
C3 C6 1.506(9) . ?
N9 Ho1 2.479(6) 2_567 ?
C19 H19 0.9300 . ?
O2 C16 1.235(8) . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C7 C8 1.486(10) . ?
C17 C16 1.491(9) . ?
C5 H5 0.9300 . ?
C12 H12 0.9300 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C28 H28 0.9300 . ?
O5 H5A 0.8578 . ?
O5 H5B 0.8579 . ?
O6 H6A 0.8557 . ?
O6 H6B 0.8581 . ?
O7 H7A 0.8509 . ?
O7 H7B 0.8686 . ?

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 Ho1 N4 150.27(18) . . ?
O3 Ho1 O1 72.72(17) . . ?
O3 Ho1 N3 124.27(17) . . ?
O3 Ho1 N8 76.40(19) . . ?
O3 Ho1 N5 118.85(17) . . ?
O3 Ho1 N9 71.45(19) . 2_567 ?
O3 Ho1 O2 71.35(16) . . ?
O4 Ho1 O3 126.61(18) . . ?
O4 Ho1 N4 82.77(18) . . ?
O4 Ho1 O1 77.70(18) . . ?
O4 Ho1 N3 75.69(17) . . ?
O4 Ho1 N8 143.10(17) . . ?
O4 Ho1 N5 73.73(17) . . ?
O4 Ho1 N9 136.47(18) . 2_567 ?
O4 Ho1 O2 72.57(16) . . ?
N4 Ho1 N5 60.07(17) . . ?
O1 Ho1 N4 124.47(17) . . ?
O1 Ho1 N3 63.11(17) . . ?
O1 Ho1 N8 84.41(19) . . ?
O1 Ho1 N5 150.20(17) . . ?
O1 Ho1 N9 141.58(18) . 2_567 ?
O1 Ho1 O2 101.75(16) . . ?
N3 Ho1 N4 61.81(17) . . ?
N3 Ho1 N5 116.39(17) . . ?
N8 Ho1 N4 81.24(19) . . ?
N8 Ho1 N3 67.44(18) . . ?
N8 Ho1 N5 124.10(19) . . ?
N8 Ho1 N9 74.2(2) . 2_567 ?
N9 Ho1 N4 83.84(19) 2_567 . ?
N9 Ho1 N3 131.11(19) 2_567 . ?
N9 Ho1 N5 63.71(18) 2_567 . ?
O2 Ho1 N4 120.90(16) . . ?
O2 Ho1 N3 147.22(17) . . ?
O2 Ho1 N8 143.39(17) . . ?
O2 Ho1 N5 61.68(16) . . ?
O2 Ho1 N9 79.47(18) . 2_567 ?
C25 Co1 C22 91.4(3) . . ?
C25 Co1 C27 87.7(3) . . ?
C25 Co1 C23 176.4(3) . . ?
C25 Co1 C26 91.6(3) . . ?
C25 Co1 C24 90.7(3) . . ?
C22 Co1 C27 179.0(3) . . ?
C22 Co1 C26 90.3(3) . . ?
C22 Co1 C24 89.7(3) . . ?
C27 Co1 C26 89.2(3) . . ?
C27 Co1 C24 90.9(3) . . ?
C23 Co1 C22 90.0(3) . . ?
C23 Co1 C27 90.9(3) . . ?
C23 Co1 C26 91.7(3) . . ?
C23 Co1 C24 86.0(3) . . ?
C24 Co1 C26 177.6(3) . . ?
C28 O3 Ho1 128.2(5) . . ?
Ho1 O4 H4A 117.6 . . ?
Ho1 O4 H4B 132.1 . . ?
H4A O4 H4B 107.3 . . ?
C29 N14 C30 117.1(7) . . ?
C28 N14 C30 120.6(7) . . ?
C28 N14 C29 122.1(7) . . ?
C20 C21 H21 120.4 . . ?
C17 C21 H21 120.4 . . ?
C17 C21 C20 119.1(7) . . ?
N11 C25 Co1 176.2(8) . . ?
C9 N4 Ho1 118.4(4) . . ?
C13 N4 Ho1 123.0(4) . . ?
C13 N4 C9 118.2(6) . . ?
C6 O1 Ho1 121.1(4) . . ?
N8 C22 Co1 178.1(6) . . ?
C2 C1 H1 120.0 . . ?
N1 C1 H1 120.0 . . ?
N1 C1 C2 120.0(7) . . ?
N13 C27 Co1 179.2(9) . . ?
N9 C23 Co1 173.8(6) . . ?
N2 N3 Ho1 117.9(4) . . ?
C7 N3 Ho1 120.6(4) . . ?
C7 N3 N2 115.8(6) . . ?
C19 N7 C20 116.3(7) . . ?
N4 C9 C10 121.9(7) . . ?
N4 C9 C7 116.6(6) . . ?
C10 C9 C7 121.4(6) . . ?
N5 N6 H6 122.0 . . ?
C16 N6 H6 122.0 . . ?
C16 N6 N5 116.0(5) . . ?
C19 C18 H18 120.8 . . ?
C19 C18 C17 118.4(7) . . ?
C17 C18 H18 120.8 . . ?
N14 C30 H30A 109.5 . . ?
N14 C30 H30B 109.5 . . ?
N14 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C22 N8 Ho1 166.6(6) . . ?
N6 N5 Ho1 114.8(4) . . ?
C14 N5 Ho1 124.3(4) . . ?
C14 N5 N6 119.2(5) . . ?
N4 C13 C14 115.8(6) . . ?
N4 C13 C12 122.1(7) . . ?
C12 C13 C14 122.1(6) . . ?
C6 N2 N3 109.6(5) . . ?
C1 C2 H2 120.4 . . ?
C1 C2 C3 119.2(7) . . ?
C3 C2 H2 120.4 . . ?
C1 N1 H1A 118.7 . . ?
C1 N1 C5 122.6(7) . . ?
C5 N1 H1A 118.7 . . ?
C21 C20 H20 118.2 . . ?
N7 C20 C21 123.6(7) . . ?
N7 C20 H20 118.2 . . ?
C3 C4 H4 120.1 . . ?
C5 C4 H4 120.1 . . ?
C5 C4 C3 119.9(7) . . ?
C9 C10 H10 120.5 . . ?
C11 C10 C9 118.9(7) . . ?
C11 C10 H10 120.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
C10 C11 H11 120.0 . . ?
C10 C11 C12 120.0(7) . . ?
C12 C11 H11 120.0 . . ?
C2 C3 C6 121.4(6) . . ?
C4 C3 C2 118.9(7) . . ?
C4 C3 C6 119.7(6) . . ?
C23 N9 Ho1 168.8(6) . 2_567 ?
N7 C19 C18 124.6(8) . . ?
N7 C19 H19 117.7 . . ?
C18 C19 H19 117.7 . . ?
C16 O2 Ho1 124.3(4) . . ?
N14 C29 H29A 109.5 . . ?
N14 C29 H29B 109.5 . . ?
N14 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
N3 C7 C9 114.1(6) . . ?
N3 C7 C8 125.5(7) . . ?
C9 C7 C8 120.2(6) . . ?
C21 C17 C18 117.8(7) . . ?
C21 C17 C16 118.6(6) . . ?
C18 C17 C16 123.5(6) . . ?
N5 C14 C13 114.1(6) . . ?
N5 C14 C15 125.7(7) . . ?
C13 C14 C15 120.2(6) . . ?
N1 C5 C4 119.4(8) . . ?
N1 C5 H5 120.3 . . ?
C4 C5 H5 120.3 . . ?
C13 C12 H12 120.6 . . ?
C11 C12 C13 118.7(7) . . ?
C11 C12 H12 120.6 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
O1 C6 N2 127.3(6) . . ?
O1 C6 C3 117.4(6) . . ?
N2 C6 C3 115.3(6) . . ?
N6 C16 C17 118.0(6) . . ?
O2 C16 N6 121.2(6) . . ?
O2 C16 C17 120.8(6) . . ?
N12 C26 Co1 179.4(8) . . ?
N10 C24 Co1 176.4(7) . . ?
O3 C28 N14 124.6(8) . . ?
O3 C28 H28 117.7 . . ?
N14 C28 H28 117.7 . . ?
H5A O5 H5B 104.7 . . ?
H6A O6 H6B 102.2 . . ?
H7A O7 H7B 116.8 . . ?

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
Ho1 O3 C28 N14 138.8(6) . . . . ?
Ho1 N4 C9 C10 -169.3(5) . . . . ?
Ho1 N4 C9 C7 14.6(8) . . . . ?
Ho1 N4 C13 C14 -14.1(8) . . . . ?
Ho1 N4 C13 C12 168.2(5) . . . . ?
Ho1 O1 C6 N2 -6.1(9) . . . . ?
Ho1 O1 C6 C3 171.4(4) . . . . ?
Ho1 N3 N2 C6 8.7(6) . . . . ?
Ho1 N3 C7 C9 -29.3(8) . . . . ?
Ho1 N3 C7 C8 147.0(7) . . . . ?
Ho1 N5 C14 C13 13.2(8) . . . . ?
Ho1 N5 C14 C15 -167.5(6) . . . . ?
Ho1 O2 C16 N6 13.2(9) . . . . ?
Ho1 O2 C16 C17 -166.9(4) . . . . ?
C21 C17 C16 N6 -174.3(6) . . . . ?
C21 C17 C16 O2 5.8(10) . . . . ?
N4 C9 C10 C11 -0.7(12) . . . . ?
N4 C9 C7 N3 9.0(9) . . . . ?
N4 C9 C7 C8 -167.6(7) . . . . ?
N4 C13 C14 N5 0.5(9) . . . . ?
N4 C13 C14 C15 -178.9(7) . . . . ?
N4 C13 C12 C11 2.2(12) . . . . ?
C1 C2 C3 C4 0.3(11) . . . . ?
C1 C2 C3 C6 178.0(7) . . . . ?
C1 N1 C5 C4 0.0(13) . . . . ?
N3 N2 C6 O1 -2.2(9) . . . . ?
N3 N2 C6 C3 -179.8(5) . . . . ?
C9 N4 C13 C14 172.8(6) . . . . ?
C9 N4 C13 C12 -4.9(10) . . . . ?
C9 C10 C11 C12 -2.1(13) . . . . ?
N6 N5 C14 C13 177.8(6) . . . . ?
N6 N5 C14 C15 -2.9(11) . . . . ?
C18 C17 C16 N6 6.9(10) . . . . ?
C18 C17 C16 O2 -173.0(7) . . . . ?
C30 N14 C28 O3 -178.6(7) . . . . ?
N5 N6 C16 O2 -1.0(9) . . . . ?
N5 N6 C16 C17 179.1(6) . . . . ?
C13 N4 C9 C10 4.1(10) . . . . ?
C13 N4 C9 C7 -172.0(6) . . . . ?
N2 N3 C7 C9 177.7(5) . . . . ?
N2 N3 C7 C8 -5.9(11) . . . . ?
C2 C1 N1 C5 1.1(13) . . . . ?
C2 C3 C6 O1 -157.1(7) . . . . ?
C2 C3 C6 N2 20.7(10) . . . . ?
N1 C1 C2 C3 -1.2(12) . . . . ?
C20 C21 C17 C18 0.5(11) . . . . ?
C20 C21 C17 C16 -178.4(7) . . . . ?
C20 N7 C19 C18 -1.9(14) . . . . ?
C4 C3 C6 O1 20.5(10) . . . . ?
C4 C3 C6 N2 -161.7(7) . . . . ?
C10 C9 C7 N3 -167.1(7) . . . . ?
C10 C9 C7 C8 16.3(11) . . . . ?
C10 C11 C12 C13 1.3(13) . . . . ?
C3 C4 C5 N1 -0.9(13) . . . . ?
C19 N7 C20 C21 2.1(13) . . . . ?
C19 C18 C17 C21 -0.3(12) . . . . ?
C19 C18 C17 C16 178.5(8) . . . . ?
C29 N14 C28 O3 -3.1(12) . . . . ?
C7 N3 N2 C6 162.4(6) . . . . ?
C7 C9 C10 C11 175.3(7) . . . . ?
C17 C21 C20 N7 -1.4(12) . . . . ?
C17 C18 C19 N7 1.1(15) . . . . ?
C14 C13 C12 C11 -175.3(7) . . . . ?
C5 C4 C3 C2 0.7(12) . . . . ?
C5 C4 C3 C6 -176.9(7) . . . . ?
C12 C13 C14 N5 178.2(7) . . . . ?
C12 C13 C14 C15 -1.2(11) . . . . ?
C16 N6 N5 Ho1 -9.7(7) . . . . ?
C16 N6 N5 C14 -175.7(6) . . . . ?

_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_20150527c_0m
_database_code_depnum_ccdc_archive 'CCDC 1951359'
loop_
_audit_author_name
_audit_author_address
'ruirui wang'
;nankai university
China
;
_audit_update_record             
;
2020-01-06 deposited with the CCDC.	2020-03-26 downloaded from the CCDC.
;
_audit_creation_date             2020-01-02
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C60 H56 Fe2 N28 O8 Tb2, 5(H2 O)'
_chemical_formula_sum            'C60 H66 Fe2 N28 O13 Tb2'
_chemical_formula_weight         1816.94
_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'
Fe Fe 0.3463 0.8444 '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'
Tb Tb -0.1723 4.1537 '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                   11.8312(10)
_cell_length_b                   12.9358(11)
_cell_length_c                   12.9377(11)
_cell_angle_alpha                77.643(3)
_cell_angle_beta                 87.270(3)
_cell_angle_gamma                70.613(3)
_cell_volume                     1823.9(3)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9093
_cell_measurement_temperature    297.0
_cell_measurement_theta_max      25.29
_cell_measurement_theta_min      3.10
_shelx_estimated_absorpt_T_max   0.647
_shelx_estimated_absorpt_T_min   0.647
_exptl_absorpt_coefficient_mu    2.384
_exptl_absorpt_correction_T_max  0.7945
_exptl_absorpt_correction_T_min  0.3066
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic orangish orange'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   orangish
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.654
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             908
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0891
_diffrn_reflns_av_unetI/netI     0.0482
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            60304
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.315
_diffrn_reflns_theta_min         3.098
_diffrn_ambient_temperature      297.0
_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                   ?
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5578
_reflns_number_total             6560
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'SIR2004 (Burla et al.,  2007)'
_refine_diff_density_max         1.376
_refine_diff_density_min         -1.273
_refine_diff_density_rms         0.171
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.144
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     485
_refine_ls_number_reflns         6560
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0686
_refine_ls_R_factor_gt           0.0537
_refine_ls_restrained_S_all      1.144
_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)+19.4382P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1017
_refine_ls_wR_factor_ref         0.1073
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Restrained distances
 H6a-N13_$1
 2 with sigma of 0.02
 H1-H16c
 2.2 with sigma of 0.02
 H4a-O4 = O4-H4b
 0.85 with sigma of 0.02
3. Others
 Fixed Sof: O5(0.5) H5a(0.5) H5b(0.5)
4.a Riding coordinates:
 O4(H4a,H4b), O5(H5a,H5b), O7(H7a,H7b)
4.b Free rotating group:
 O6(H6a,H6b)
4.c Aromatic/amide H refined with riding coordinates:
 N1(H1), N6(H6), C8(H8), C9(H9), C10(H10), C11(H11), C13(H13), C14(H14),
 C15(H15), C18(H18), C19(H19), C20(H20), C21(H21), C22(H22)
4.d Idealised Me refined as rotating group:
 C12(H12a,H12b,H12c), C16(H16a,H16b,H16c), C23(H23a,H23b,H23c), C24(H24a,H24b,
 H24c)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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
Tb1 Tb 0.83444(3) 0.80186(3) 0.42545(3) 0.01675(10) Uani 1 1 d . . . . .
Fe1 Fe 0.47479(8) 1.19187(8) 0.24413(7) 0.0186(2) Uani 1 1 d . . . . .
O1 O 0.9390(4) 0.9228(4) 0.3183(4) 0.0263(11) Uani 1 1 d . . . . .
O2 O 0.9665(5) 0.7052(4) 0.5719(4) 0.0299(12) Uani 1 1 d . . . . .
O3 O 0.8395(5) 0.9379(4) 0.5219(4) 0.0308(12) Uani 1 1 d . . . . .
O4 O 0.9989(4) 0.6848(4) 0.3480(4) 0.0309(12) Uani 1 1 d D . . . .
H4A H 1.0463 0.7077 0.3056 0.046 Uiso 1 1 d DR . . . .
H4B H 1.0269 0.6138 0.3652 0.046 Uiso 1 1 d DR . . . .
N1 N 0.8352(5) 0.9477(5) 0.1690(4) 0.0270(14) Uani 1 1 d . . . . .
H1 H 0.8162 0.9814 0.1042 0.032 Uiso 1 1 calc DR . . . .
N2 N 0.7908(5) 0.8649(5) 0.2192(4) 0.0232(13) Uani 1 1 d . . . . .
N3 N 0.7153(5) 0.7100(5) 0.3332(4) 0.0199(12) Uani 1 1 d . . . . .
N4 N 0.8389(5) 0.6018(4) 0.5100(4) 0.0198(12) Uani 1 1 d . . . . .
N5 N 0.9037(5) 0.5502(5) 0.6046(5) 0.0239(13) Uani 1 1 d . . . . .
N6 N 1.1720(6) 0.4871(6) 0.9098(5) 0.0410(18) Uani 1 1 d . . . . .
H6 H 1.2130 0.4637 0.9683 0.049 Uiso 1 1 calc R . . . .
N7 N 1.0558(7) 1.2314(6) 0.0854(6) 0.0456(19) Uani 1 1 d . . . . .
N8 N 0.7440(6) 1.1128(5) 0.5473(5) 0.0345(16) Uani 1 1 d . . . . .
N9 N 0.6616(6) 0.9770(5) 0.3638(5) 0.0303(15) Uani 1 1 d . . . . .
N10 N 0.3221(5) 1.2025(5) 0.4418(5) 0.0272(14) Uani 1 1 d . . . . .
N11 N 0.5950(9) 1.3479(7) 0.3078(7) 0.068(3) Uani 1 1 d . . . . .
N12 N 0.6266(8) 1.1798(9) 0.0440(6) 0.069(3) Uani 1 1 d . . . . .
N13 N 0.3661(7) 1.0222(7) 0.1933(6) 0.050(2) Uani 1 1 d D . . . .
N14 N 0.2826(8) 1.3867(7) 0.1038(7) 0.063(2) Uani 1 1 d . . . . .
C1 C 0.9104(6) 0.9735(6) 0.2267(5) 0.0225(15) Uani 1 1 d . . . . .
C2 C 0.7138(6) 0.8410(6) 0.1714(5) 0.0242(16) Uani 1 1 d . . . . .
C3 C 0.6691(6) 0.7550(6) 0.2349(5) 0.0217(15) Uani 1 1 d . . . . .
C4 C 0.6859(6) 0.6231(6) 0.3917(6) 0.0238(16) Uani 1 1 d . . . . .
C5 C 0.7511(6) 0.5692(6) 0.4940(6) 0.0253(16) Uani 1 1 d . . . . .
C6 C 0.9666(6) 0.6111(5) 0.6260(5) 0.0209(15) Uani 1 1 d . . . . .
C7 C 1.0409(7) 0.5639(6) 0.7258(5) 0.0261(16) Uani 1 1 d . . . . .
C8 C 1.0166(8) 0.4859(6) 0.8070(6) 0.0343(19) Uani 1 1 d . . . . .
H8 H 0.9544 0.4589 0.7992 0.041 Uiso 1 1 calc R . . . .
C9 C 1.0843(8) 0.4484(7) 0.8990(6) 0.038(2) Uani 1 1 d . . . . .
H9 H 1.0683 0.3958 0.9537 0.045 Uiso 1 1 calc R . . . .
C10 C 1.1994(8) 0.5617(8) 0.8329(7) 0.048(2) Uani 1 1 d . . . . .
H10 H 1.2625 0.5866 0.8431 0.058 Uiso 1 1 calc R . . . .
C11 C 1.1351(7) 0.6014(7) 0.7397(6) 0.038(2) Uani 1 1 d . . . . .
H11 H 1.1541 0.6531 0.6861 0.045 Uiso 1 1 calc R . . . .
C12 C 0.7093(9) 0.4872(8) 0.5708(8) 0.055(3) Uani 1 1 d . . . . .
H12A H 0.7414 0.4148 0.5531 0.083 Uiso 1 1 calc GR . . . .
H12B H 0.6233 0.5109 0.5679 0.083 Uiso 1 1 calc GR . . . .
H12C H 0.7361 0.4829 0.6409 0.083 Uiso 1 1 calc GR . . . .
C13 C 0.6044(7) 0.5833(7) 0.3540(7) 0.038(2) Uani 1 1 d . . . . .
H13 H 0.5847 0.5235 0.3950 0.045 Uiso 1 1 calc R . . . .
C14 C 0.5530(8) 0.6335(8) 0.2550(7) 0.044(2) Uani 1 1 d . . . . .
H14 H 0.4956 0.6098 0.2297 0.053 Uiso 1 1 calc R . . . .
C15 C 0.5864(8) 0.7185(7) 0.1935(7) 0.039(2) Uani 1 1 d . . . . .
H15 H 0.5544 0.7510 0.1254 0.047 Uiso 1 1 calc R . . . .
C16 C 0.6695(8) 0.8926(8) 0.0590(6) 0.044(2) Uani 1 1 d . . . . .
H16A H 0.6135 0.9666 0.0556 0.067 Uiso 1 1 calc GR . . . .
H16B H 0.6307 0.8473 0.0349 0.067 Uiso 1 1 calc GR . . . .
H16C H 0.7361 0.8967 0.0148 0.067 Uiso 1 1 calc DGR . . . .
C17 C 0.9583(6) 1.0640(6) 0.1747(6) 0.0258(16) Uani 1 1 d . . . . .
C18 C 0.9412(8) 1.1137(7) 0.0678(6) 0.042(2) Uani 1 1 d . . . . .
H18 H 0.8970 1.0922 0.0239 0.050 Uiso 1 1 calc R . . . .
C19 C 0.9917(8) 1.1960(8) 0.0285(7) 0.048(2) Uani 1 1 d . . . . .
H19 H 0.9798 1.2289 -0.0432 0.057 Uiso 1 1 calc R . . . .
C20 C 1.0729(7) 1.1814(7) 0.1876(7) 0.038(2) Uani 1 1 d . . . . .
H20 H 1.1190 1.2035 0.2292 0.045 Uiso 1 1 calc R . . . .
C21 C 1.0261(7) 1.0993(6) 0.2351(6) 0.0303(17) Uani 1 1 d . . . . .
H21 H 1.0400 1.0678 0.3069 0.036 Uiso 1 1 calc R . . . .
C22 C 0.7521(7) 1.0082(6) 0.5529(6) 0.0309(18) Uani 1 1 d . . . . .
H22 H 0.6887 0.9851 0.5818 0.037 Uiso 1 1 calc R . . . .
C23 C 0.6376(9) 1.1912(8) 0.5832(8) 0.057(3) Uani 1 1 d . . . . .
H23A H 0.6003 1.2511 0.5248 0.085 Uiso 1 1 calc GR . . . .
H23B H 0.6603 1.2213 0.6375 0.085 Uiso 1 1 calc GR . . . .
H23C H 0.5823 1.1528 0.6110 0.085 Uiso 1 1 calc GR . . . .
C24 C 0.8360(9) 1.1561(8) 0.4971(9) 0.061(3) Uani 1 1 d . . . . .
H24A H 0.9083 1.0949 0.4938 0.091 Uiso 1 1 calc GR . . . .
H24B H 0.8512 1.2046 0.5374 0.091 Uiso 1 1 calc GR . . . .
H24C H 0.8095 1.1975 0.4267 0.091 Uiso 1 1 calc GR . . . .
C25 C 0.5937(6) 1.0598(6) 0.3224(5) 0.0210(15) Uani 1 1 d . . . . .
C26 C 0.3795(6) 1.2008(6) 0.3686(5) 0.0213(15) Uani 1 1 d . . . . .
C27 C 0.5498(7) 1.2914(6) 0.2827(6) 0.0322(18) Uani 1 1 d . . . . .
C28 C 0.5703(7) 1.1841(7) 0.1184(6) 0.0370(19) Uani 1 1 d . . . . .
C29 C 0.4047(7) 1.0865(7) 0.2097(6) 0.0295(17) Uani 1 1 d . . . . .
C30 C 0.3527(7) 1.3160(7) 0.1588(6) 0.0330(19) Uani 1 1 d . . . . .
O5 O 1.3105(19) 0.6170(14) 0.084(2) 0.132(9) Uani 0.5 1 d . . P . .
H5A H 1.2982 0.5742 0.0505 0.198 Uiso 0.5 1 d R . P . .
H5B H 1.3466 0.6584 0.0521 0.198 Uiso 0.5 1 d R . P . .
O6 O 0.7617(6) 1.0964(7) -0.1211(6) 0.066(2) Uani 1 1 d . . . . .
H6A H 0.7223 1.0739 -0.1596 0.099 Uiso 1 1 d DG . . . .
H6B H 0.7128 1.1196 -0.0742 0.099 Uiso 1 1 d G . . . .
O7 O 1.1591(7) 0.7338(7) 0.2112(6) 0.090(3) Uani 1 1 d . . . . .
H7A H 1.2014 0.6753 0.1901 0.135 Uiso 1 1 d R . . . .
H7B H 1.1872 0.7846 0.1959 0.135 Uiso 1 1 d 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
Tb1 O1 2.468(5) . ?
Tb1 O2 2.360(5) . ?
Tb1 O3 2.382(5) . ?
Tb1 O4 2.365(5) . ?
Tb1 N2 2.640(6) . ?
Tb1 N3 2.588(6) . ?
Tb1 N4 2.569(5) . ?
Tb1 N9 2.502(6) . ?
Tb1 N10 2.471(6) 2_676 ?
Fe1 C25 1.929(7) . ?
Fe1 C26 1.923(7) . ?
Fe1 C27 1.941(8) . ?
Fe1 C28 1.937(9) . ?
Fe1 C29 1.946(8) . ?
Fe1 C30 1.933(7) . ?
O1 C1 1.227(8) . ?
O2 C6 1.268(8) . ?
O3 C22 1.245(9) . ?
O4 H4A 0.8451 . ?
O4 H4B 0.8482 . ?
N1 H1 0.8600 . ?
N1 N2 1.375(8) . ?
N1 C1 1.351(9) . ?
N2 C2 1.277(9) . ?
N3 C3 1.340(9) . ?
N3 C4 1.352(9) . ?
N4 N5 1.389(8) . ?
N4 C5 1.284(9) . ?
N5 C6 1.324(9) . ?
N6 H6 0.8600 . ?
N6 C9 1.318(11) . ?
N6 C10 1.339(11) . ?
N7 C19 1.325(11) . ?
N7 C20 1.335(11) . ?
N8 C22 1.310(9) . ?
N8 C23 1.458(11) . ?
N8 C24 1.451(11) . ?
N9 C25 1.142(9) . ?
N10 Tb1 2.471(6) 2_676 ?
N10 C26 1.138(9) . ?
N11 C27 1.142(11) . ?
N12 C28 1.144(11) . ?
N13 C29 1.133(10) . ?
N14 C30 1.142(10) . ?
C1 C17 1.487(10) . ?
C2 C3 1.467(10) . ?
C2 C16 1.503(10) . ?
C3 C15 1.389(10) . ?
C4 C5 1.475(10) . ?
C4 C13 1.385(10) . ?
C5 C12 1.486(10) . ?
C6 C7 1.493(9) . ?
C7 C8 1.384(10) . ?
C7 C11 1.388(11) . ?
C8 H8 0.9300 . ?
C8 C9 1.371(11) . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
C10 C11 1.364(11) . ?
C11 H11 0.9300 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13 0.9300 . ?
C13 C14 1.374(12) . ?
C14 H14 0.9300 . ?
C14 C15 1.372(12) . ?
C15 H15 0.9300 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 C18 1.389(10) . ?
C17 C21 1.385(10) . ?
C18 H18 0.9300 . ?
C18 C19 1.382(11) . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
C20 C21 1.375(11) . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
O5 H5A 0.8232 . ?
O5 H5B 0.8247 . ?
O6 H6A 0.8497 . ?
O6 H6B 0.8501 . ?
O7 H7A 0.8501 . ?
O7 H7B 0.8154 . ?

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
O1 Tb1 N2 61.13(16) . . ?
O1 Tb1 N3 119.95(17) . . ?
O1 Tb1 N4 147.36(17) . . ?
O1 Tb1 N9 79.38(19) . . ?
O1 Tb1 N10 143.92(18) . 2_676 ?
O2 Tb1 O1 103.30(16) . . ?
O2 Tb1 O3 73.21(17) . . ?
O2 Tb1 O4 77.61(18) . . ?
O2 Tb1 N2 150.96(18) . . ?
O2 Tb1 N3 123.70(17) . . ?
O2 Tb1 N4 62.80(17) . . ?
O2 Tb1 N9 141.61(18) . . ?
O2 Tb1 N10 83.60(19) . 2_676 ?
O3 Tb1 O1 72.01(17) . . ?
O3 Tb1 N2 118.85(17) . . ?
O3 Tb1 N3 150.46(18) . . ?
O3 Tb1 N4 124.66(18) . . ?
O3 Tb1 N9 71.39(18) . . ?
O3 Tb1 N10 76.48(19) . 2_676 ?
O4 Tb1 O1 72.63(16) . . ?
O4 Tb1 O3 126.63(18) . . ?
O4 Tb1 N2 74.33(18) . . ?
O4 Tb1 N3 82.58(18) . . ?
O4 Tb1 N4 75.43(17) . . ?
O4 Tb1 N9 136.98(18) . . ?
O4 Tb1 N10 142.59(18) . 2_676 ?
N3 Tb1 N2 59.75(17) . . ?
N4 Tb1 N2 115.91(17) . . ?
N4 Tb1 N3 61.33(17) . . ?
N9 Tb1 N2 63.61(18) . . ?
N9 Tb1 N3 83.95(19) . . ?
N9 Tb1 N4 130.6(2) . . ?
N10 Tb1 N2 123.90(19) 2_676 . ?
N10 Tb1 N3 81.44(19) 2_676 . ?
N10 Tb1 N4 67.21(18) 2_676 . ?
N10 Tb1 N9 74.2(2) 2_676 . ?
C25 Fe1 C27 92.7(3) . . ?
C25 Fe1 C28 90.8(3) . . ?
C25 Fe1 C29 84.8(3) . . ?
C25 Fe1 C30 175.1(3) . . ?
C26 Fe1 C25 89.5(3) . . ?
C26 Fe1 C27 90.0(3) . . ?
C26 Fe1 C28 179.6(3) . . ?
C26 Fe1 C29 89.7(3) . . ?
C26 Fe1 C30 92.2(3) . . ?
C27 Fe1 C29 177.4(3) . . ?
C28 Fe1 C27 89.8(3) . . ?
C28 Fe1 C29 90.5(3) . . ?
C30 Fe1 C27 91.9(3) . . ?
C30 Fe1 C28 87.4(3) . . ?
C30 Fe1 C29 90.7(3) . . ?
C1 O1 Tb1 124.3(4) . . ?
C6 O2 Tb1 122.1(4) . . ?
C22 O3 Tb1 127.1(5) . . ?
Tb1 O4 H4A 124.7 . . ?
Tb1 O4 H4B 126.1 . . ?
H4A O4 H4B 108.5 . . ?
N2 N1 H1 121.8 . . ?
C1 N1 H1 121.8 . . ?
C1 N1 N2 116.5(6) . . ?
N1 N2 Tb1 114.8(4) . . ?
C2 N2 Tb1 123.8(5) . . ?
C2 N2 N1 119.8(6) . . ?
C3 N3 Tb1 122.0(4) . . ?
C3 N3 C4 119.3(6) . . ?
C4 N3 Tb1 118.1(4) . . ?
N5 N4 Tb1 117.4(4) . . ?
C5 N4 Tb1 120.1(4) . . ?
C5 N4 N5 116.5(6) . . ?
C6 N5 N4 110.4(5) . . ?
C9 N6 H6 118.8 . . ?
C9 N6 C10 122.3(7) . . ?
C10 N6 H6 118.8 . . ?
C19 N7 C20 116.2(7) . . ?
C22 N8 C23 121.0(7) . . ?
C22 N8 C24 120.8(7) . . ?
C24 N8 C23 118.0(7) . . ?
C25 N9 Tb1 169.2(6) . . ?
C26 N10 Tb1 166.8(6) . 2_676 ?
O1 C1 N1 120.9(6) . . ?
O1 C1 C17 121.5(6) . . ?
N1 C1 C17 117.6(6) . . ?
N2 C2 C3 114.7(6) . . ?
N2 C2 C16 125.3(7) . . ?
C3 C2 C16 120.0(6) . . ?
N3 C3 C2 116.8(6) . . ?
N3 C3 C15 121.6(7) . . ?
C15 C3 C2 121.6(7) . . ?
N3 C4 C5 116.3(6) . . ?
N3 C4 C13 121.3(7) . . ?
C13 C4 C5 122.3(7) . . ?
N4 C5 C4 115.3(6) . . ?
N4 C5 C12 125.3(7) . . ?
C4 C5 C12 119.3(7) . . ?
O2 C6 N5 126.3(6) . . ?
O2 C6 C7 118.2(6) . . ?
N5 C6 C7 115.5(6) . . ?
C8 C7 C6 122.0(7) . . ?
C8 C7 C11 118.6(7) . . ?
C11 C7 C6 119.4(6) . . ?
C7 C8 H8 120.1 . . ?
C9 C8 C7 119.9(8) . . ?
C9 C8 H8 120.1 . . ?
N6 C9 C8 119.8(8) . . ?
N6 C9 H9 120.1 . . ?
C8 C9 H9 120.1 . . ?
N6 C10 H10 119.9 . . ?
N6 C10 C11 120.2(8) . . ?
C11 C10 H10 119.9 . . ?
C7 C11 H11 120.4 . . ?
C10 C11 C7 119.2(8) . . ?
C10 C11 H11 120.4 . . ?
C5 C12 H12A 109.5 . . ?
C5 C12 H12B 109.5 . . ?
C5 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C4 C13 H13 120.6 . . ?
C14 C13 C4 118.9(7) . . ?
C14 C13 H13 120.6 . . ?
C13 C14 H14 120.0 . . ?
C15 C14 C13 120.0(8) . . ?
C15 C14 H14 120.0 . . ?
C3 C15 H15 120.6 . . ?
C14 C15 C3 118.8(8) . . ?
C14 C15 H15 120.6 . . ?
C2 C16 H16A 109.5 . . ?
C2 C16 H16B 109.5 . . ?
C2 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 C1 123.5(7) . . ?
C21 C17 C1 118.7(6) . . ?
C21 C17 C18 117.8(7) . . ?
C17 C18 H18 121.0 . . ?
C19 C18 C17 118.1(8) . . ?
C19 C18 H18 121.0 . . ?
N7 C19 C18 124.9(8) . . ?
N7 C19 H19 117.6 . . ?
C18 C19 H19 117.6 . . ?
N7 C20 H20 118.1 . . ?
N7 C20 C21 123.8(8) . . ?
C21 C20 H20 118.1 . . ?
C17 C21 H21 120.3 . . ?
C20 C21 C17 119.3(7) . . ?
C20 C21 H21 120.3 . . ?
O3 C22 N8 124.0(8) . . ?
O3 C22 H22 118.0 . . ?
N8 C22 H22 118.0 . . ?
N8 C23 H23A 109.5 . . ?
N8 C23 H23B 109.5 . . ?
N8 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N8 C24 H24A 109.5 . . ?
N8 C24 H24B 109.5 . . ?
N8 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N9 C25 Fe1 174.6(6) . . ?
N10 C26 Fe1 177.3(6) . . ?
N11 C27 Fe1 178.2(8) . . ?
N12 C28 Fe1 179.8(11) . . ?
N13 C29 Fe1 177.2(7) . . ?
N14 C30 Fe1 176.3(8) . . ?
H5A O5 H5B 115.4 . . ?
H6A O6 H6B 104.5 . . ?
H7A O7 H7B 112.6 . . ?

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
Tb1 O1 C1 N1 -14.8(9) . . . . ?
Tb1 O1 C1 C17 166.1(5) . . . . ?
Tb1 O2 C6 N5 6.2(10) . . . . ?
Tb1 O2 C6 C7 -171.6(5) . . . . ?
Tb1 O3 C22 N8 -137.9(6) . . . . ?
Tb1 N2 C2 C3 -12.8(8) . . . . ?
Tb1 N2 C2 C16 167.7(6) . . . . ?
Tb1 N3 C3 C2 15.3(8) . . . . ?
Tb1 N3 C3 C15 -167.3(6) . . . . ?
Tb1 N3 C4 C5 -15.8(8) . . . . ?
Tb1 N3 C4 C13 168.0(6) . . . . ?
Tb1 N4 N5 C6 -9.0(7) . . . . ?
Tb1 N4 C5 C4 29.5(8) . . . . ?
Tb1 N4 C5 C12 -148.0(7) . . . . ?
O1 C1 C17 C18 171.4(7) . . . . ?
O1 C1 C17 C21 -7.0(11) . . . . ?
O2 C6 C7 C8 156.8(7) . . . . ?
O2 C6 C7 C11 -21.1(10) . . . . ?
N1 N2 C2 C3 -177.3(6) . . . . ?
N1 N2 C2 C16 3.3(11) . . . . ?
N1 C1 C17 C18 -7.7(11) . . . . ?
N1 C1 C17 C21 173.9(7) . . . . ?
N2 N1 C1 O1 1.8(10) . . . . ?
N2 N1 C1 C17 -179.1(6) . . . . ?
N2 C2 C3 N3 -1.6(9) . . . . ?
N2 C2 C3 C15 -178.9(7) . . . . ?
N3 C3 C15 C14 -0.8(12) . . . . ?
N3 C4 C5 N4 -8.4(9) . . . . ?
N3 C4 C5 C12 169.2(7) . . . . ?
N3 C4 C13 C14 0.2(12) . . . . ?
N4 N5 C6 O2 2.5(10) . . . . ?
N4 N5 C6 C7 -179.6(5) . . . . ?
N5 N4 C5 C4 -178.4(6) . . . . ?
N5 N4 C5 C12 4.1(11) . . . . ?
N5 C6 C7 C8 -21.2(10) . . . . ?
N5 C6 C7 C11 160.9(7) . . . . ?
N6 C10 C11 C7 0.2(14) . . . . ?
N7 C20 C21 C17 0.8(13) . . . . ?
C1 N1 N2 Tb1 10.1(7) . . . . ?
C1 N1 N2 C2 175.9(6) . . . . ?
C1 C17 C18 C19 -179.1(8) . . . . ?
C1 C17 C21 C20 178.8(7) . . . . ?
C2 C3 C15 C14 176.5(8) . . . . ?
C3 N3 C4 C5 172.9(6) . . . . ?
C3 N3 C4 C13 -3.3(10) . . . . ?
C4 N3 C3 C2 -173.8(6) . . . . ?
C4 N3 C3 C15 3.6(10) . . . . ?
C4 C13 C14 C15 2.7(13) . . . . ?
C5 N4 N5 C6 -161.8(6) . . . . ?
C5 C4 C13 C14 -175.8(8) . . . . ?
C6 C7 C8 C9 -177.3(7) . . . . ?
C6 C7 C11 C10 177.2(8) . . . . ?
C7 C8 C9 N6 0.2(12) . . . . ?
C8 C7 C11 C10 -0.8(12) . . . . ?
C9 N6 C10 C11 0.7(14) . . . . ?
C10 N6 C9 C8 -0.9(13) . . . . ?
C11 C7 C8 C9 0.7(12) . . . . ?
C13 C4 C5 N4 167.7(7) . . . . ?
C13 C4 C5 C12 -14.6(11) . . . . ?
C13 C14 C15 C3 -2.4(13) . . . . ?
C16 C2 C3 N3 177.9(7) . . . . ?
C16 C2 C3 C15 0.5(11) . . . . ?
C17 C18 C19 N7 0.1(15) . . . . ?
C18 C17 C21 C20 0.3(11) . . . . ?
C19 N7 C20 C21 -1.4(13) . . . . ?
C20 N7 C19 C18 0.9(15) . . . . ?
C21 C17 C18 C19 -0.7(12) . . . . ?
C23 N8 C22 O3 178.7(8) . . . . ?
C24 N8 C22 O3 4.0(13) . . . . ?

_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_201505130407
_database_code_depnum_ccdc_archive 'CCDC 1951357'
loop_
_audit_author_name
_audit_author_address
'ruirui wang'
;nankai university
China
;
_audit_update_record             
;
2020-03-12 deposited with the CCDC.	2020-03-26 downloaded from the CCDC.
;
_audit_creation_date             2020-02-24
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C60 H56 Fe2 Ho2 N28 O8, 5(H2 O)'
_chemical_formula_sum            'C60 H66 Fe2 Ho2 N28 O13'
_chemical_formula_weight         1828.96
_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'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ho Ho -0.2175 4.6783 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_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                   11.8560(9)
_cell_length_b                   12.9142(8)
_cell_length_c                   12.9156(9)
_cell_angle_alpha                77.430(2)
_cell_angle_beta                 87.145(3)
_cell_angle_gamma                70.506(2)
_cell_volume                     1818.9(2)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9981
_cell_measurement_temperature    299.37
_cell_measurement_theta_max      25.85
_cell_measurement_theta_min      3.10
_shelx_estimated_absorpt_T_max   0.622
_shelx_estimated_absorpt_T_min   0.622
_exptl_absorpt_coefficient_mu    2.621
_exptl_absorpt_correction_T_max  0.7961
_exptl_absorpt_correction_T_min  0.6524
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   SABABS
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.670
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             912
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1169
_diffrn_reflns_av_unetI/netI     0.0507
_diffrn_reflns_Laue_measured_fraction_full 0.969
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            77709
_diffrn_reflns_point_group_measured_fraction_full 0.969
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_theta_full        24.997
_diffrn_reflns_theta_max         24.997
_diffrn_reflns_theta_min         3.100
_diffrn_ambient_temperature      299.37
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.969
_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                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5308
_reflns_number_total             6214
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_refine_diff_density_max         1.028
_refine_diff_density_min         -0.987
_refine_diff_density_rms         0.152
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     485
_refine_ls_number_reflns         6214
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0682
_refine_ls_R_factor_gt           0.0530
_refine_ls_restrained_S_all      1.087
_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)+(0.0258P)²+14.3926P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0927
_refine_ls_wR_factor_ref         0.0989
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Restrained distances
 H6a-N13_$1
 2 with sigma of 0.02
 H1-H16c
 2.2 with sigma of 0.02
 H4a-O4 = O4-H4b
 0.85 with sigma of 0.02
3. Others
 Fixed Sof: O5(0.5) H5a(0.5) H5b(0.5)
4.a Riding coordinates:
 O4(H4a,H4b), O5(H5a,H5b), O7(H7a,H7b)
4.b Free rotating group:
 O6(H6a,H6b)
4.c Aromatic/amide H refined with riding coordinates:
 N1(H1), N6(H6), C8(H8), C9(H9), C10(H10), C11(H11), C13(H13), C14(H14),
 C15(H15), C18(H18), C19(H19), C20(H20), C21(H21), C22(H22)
4.d Idealised Me refined as rotating group:
 C12(H12a,H12b,H12c), C16(H16a,H16b,H16c), C23(H23a,H23b,H23c), C24(H24a,H24b,
 H24c)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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
Ho1 Ho 0.83264(3) 0.80129(3) 0.42525(2) 0.01739(10) Uani 1 1 d . . . . .
Fe1 Fe 0.47482(8) 1.19190(8) 0.24452(7) 0.0201(2) Uani 1 1 d . . . . .
O1 O 0.9366(4) 0.9213(4) 0.3205(4) 0.0283(11) Uani 1 1 d . . . . .
O2 O 0.9658(4) 0.7066(4) 0.5703(4) 0.0285(11) Uani 1 1 d . . . . .
O3 O 0.8379(4) 0.9366(4) 0.5200(4) 0.0309(11) Uani 1 1 d . . . . .
O4 O 0.9952(4) 0.6858(4) 0.3483(4) 0.0339(12) Uani 1 1 d D . . . .
H4A H 1.0425 0.7088 0.3059 0.051 Uiso 1 1 d DR . . . .
H4B H 1.0232 0.6149 0.3655 0.051 Uiso 1 1 d DR . . . .
N1 N 0.8349(5) 0.9475(5) 0.1694(4) 0.0268(13) Uani 1 1 d . . . . .
H1 H 0.8161 0.9815 0.1044 0.032 Uiso 1 1 calc DR . . . .
N2 N 0.7902(5) 0.8649(4) 0.2197(4) 0.0228(12) Uani 1 1 d . . . . .
N3 N 0.7140(5) 0.7106(4) 0.3347(4) 0.0206(12) Uani 1 1 d . . . . .
N4 N 0.8382(5) 0.6024(4) 0.5104(4) 0.0217(12) Uani 1 1 d . . . . .
N5 N 0.9050(5) 0.5500(5) 0.6050(4) 0.0242(13) Uani 1 1 d . . . . .
N6 N 1.1737(6) 0.4885(6) 0.9094(5) 0.0414(17) Uani 1 1 d . . . . .
H6 H 1.2152 0.4652 0.9677 0.050 Uiso 1 1 calc R . . . .
N7 N 1.0565(6) 1.2304(6) 0.0869(5) 0.0451(17) Uani 1 1 d . . . . .
N8 N 0.7437(6) 1.1119(5) 0.5480(5) 0.0364(15) Uani 1 1 d . . . . .
N9 N 0.6609(5) 0.9752(5) 0.3640(4) 0.0290(14) Uani 1 1 d . . . . .
N10 N 0.3205(5) 1.2024(5) 0.4429(5) 0.0292(14) Uani 1 1 d . . . . .
N11 N 0.5955(8) 1.3468(7) 0.3095(7) 0.067(2) Uani 1 1 d . . . . .
N12 N 0.6263(8) 1.1816(8) 0.0447(6) 0.068(2) Uani 1 1 d . . . . .
N13 N 0.3666(7) 1.0224(7) 0.1936(6) 0.053(2) Uani 1 1 d D . . . .
N14 N 0.2833(8) 1.3892(7) 0.1038(6) 0.064(2) Uani 1 1 d . . . . .
C1 C 0.9101(6) 0.9728(6) 0.2274(5) 0.0252(15) Uani 1 1 d . . . . .
C2 C 0.7129(6) 0.8419(6) 0.1711(5) 0.0239(15) Uani 1 1 d . . . . .
C3 C 0.6677(6) 0.7544(6) 0.2352(5) 0.0257(15) Uani 1 1 d . . . . .
C4 C 0.6860(6) 0.6224(5) 0.3928(5) 0.0235(15) Uani 1 1 d . . . . .
C5 C 0.7508(6) 0.5689(5) 0.4953(5) 0.0236(15) Uani 1 1 d . . . . .
C6 C 0.9663(6) 0.6118(5) 0.6245(5) 0.0231(15) Uani 1 1 d . . . . .
C7 C 1.0409(6) 0.5650(6) 0.7254(5) 0.0248(15) Uani 1 1 d . . . . .
C8 C 1.0171(7) 0.4866(6) 0.8075(6) 0.0338(17) Uani 1 1 d . . . . .
H8 H 0.9546 0.4600 0.8006 0.041 Uiso 1 1 calc R . . . .
C9 C 1.0861(8) 0.4485(7) 0.8988(6) 0.040(2) Uani 1 1 d . . . . .
H9 H 1.0716 0.3946 0.9535 0.048 Uiso 1 1 calc R . . . .
C10 C 1.1990(7) 0.5635(7) 0.8320(6) 0.046(2) Uani 1 1 d . . . . .
H10 H 1.2610 0.5897 0.8417 0.056 Uiso 1 1 calc R . . . .
C11 C 1.1344(7) 0.6026(7) 0.7382(6) 0.0370(19) Uani 1 1 d . . . . .
H11 H 1.1533 0.6540 0.6838 0.044 Uiso 1 1 calc R . . . .
C12 C 0.7117(8) 0.4848(7) 0.5732(7) 0.054(3) Uani 1 1 d . . . . .
H12A H 0.7413 0.4133 0.5530 0.081 Uiso 1 1 calc GR . . . .
H12B H 0.6258 0.5091 0.5740 0.081 Uiso 1 1 calc GR . . . .
H12C H 0.7427 0.4777 0.6426 0.081 Uiso 1 1 calc GR . . . .
C13 C 0.6043(7) 0.5827(6) 0.3565(6) 0.0363(18) Uani 1 1 d . . . . .
H13 H 0.5842 0.5237 0.3990 0.044 Uiso 1 1 calc R . . . .
C14 C 0.5526(8) 0.6315(7) 0.2564(7) 0.045(2) Uani 1 1 d . . . . .
H14 H 0.4966 0.6066 0.2308 0.054 Uiso 1 1 calc R . . . .
C15 C 0.5858(7) 0.7178(7) 0.1954(6) 0.0363(18) Uani 1 1 d . . . . .
H15 H 0.5530 0.7512 0.1275 0.044 Uiso 1 1 calc R . . . .
C16 C 0.6686(8) 0.8936(7) 0.0602(6) 0.049(2) Uani 1 1 d . . . . .
H16A H 0.6132 0.9681 0.0569 0.073 Uiso 1 1 calc GR . . . .
H16B H 0.6290 0.8488 0.0365 0.073 Uiso 1 1 calc GR . . . .
H16C H 0.7348 0.8973 0.0154 0.073 Uiso 1 1 calc DGR . . . .
C17 C 0.9580(6) 1.0634(6) 0.1762(5) 0.0261(15) Uani 1 1 d . . . . .
C18 C 0.9421(7) 1.1131(7) 0.0700(6) 0.042(2) Uani 1 1 d . . . . .
H18 H 0.8982 1.0918 0.0259 0.051 Uiso 1 1 calc R . . . .
C19 C 0.9928(8) 1.1954(7) 0.0299(7) 0.047(2) Uani 1 1 d . . . . .
H19 H 0.9812 1.2283 -0.0420 0.056 Uiso 1 1 calc R . . . .
C20 C 1.0734(7) 1.1799(6) 0.1897(6) 0.0376(19) Uani 1 1 d . . . . .
H20 H 1.1196 1.2014 0.2315 0.045 Uiso 1 1 calc R . . . .
C21 C 1.0258(6) 1.0977(6) 0.2369(6) 0.0310(17) Uani 1 1 d . . . . .
H21 H 1.0393 1.0656 0.3089 0.037 Uiso 1 1 calc R . . . .
C22 C 0.7512(7) 1.0070(6) 0.5519(6) 0.0344(18) Uani 1 1 d . . . . .
H22 H 0.6877 0.9841 0.5803 0.041 Uiso 1 1 calc R . . . .
C23 C 0.6387(9) 1.1907(7) 0.5844(8) 0.057(3) Uani 1 1 d . . . . .
H23A H 0.6040 1.2534 0.5269 0.085 Uiso 1 1 calc GR . . . .
H23B H 0.6614 1.2170 0.6415 0.085 Uiso 1 1 calc GR . . . .
H23C H 0.5811 1.1539 0.6088 0.085 Uiso 1 1 calc GR . . . .
C24 C 0.8370(8) 1.1553(8) 0.4997(8) 0.059(3) Uani 1 1 d . . . . .
H24A H 0.9026 1.0949 0.4819 0.089 Uiso 1 1 calc GR . . . .
H24B H 0.8644 1.1884 0.5488 0.089 Uiso 1 1 calc GR . . . .
H24C H 0.8054 1.2112 0.4365 0.089 Uiso 1 1 calc GR . . . .
C25 C 0.5930(6) 1.0590(6) 0.3225(5) 0.0224(14) Uani 1 1 d . . . . .
C26 C 0.3793(6) 1.2005(5) 0.3691(5) 0.0231(15) Uani 1 1 d . . . . .
C27 C 0.5508(7) 1.2898(6) 0.2841(6) 0.0339(18) Uani 1 1 d . . . . .
C28 C 0.5704(7) 1.1842(7) 0.1194(6) 0.0388(19) Uani 1 1 d . . . . .
C29 C 0.4049(6) 1.0878(6) 0.2097(5) 0.0294(16) Uani 1 1 d . . . . .
C30 C 0.3530(7) 1.3167(7) 0.1585(6) 0.0374(19) Uani 1 1 d . . . . .
O5 O 1.3109(18) 0.6167(13) 0.0897(19) 0.132(8) Uani 0.5 1 d . . P . .
H5A H 1.2985 0.5739 0.0561 0.198 Uiso 0.5 1 d R . P . .
H5B H 1.3469 0.6581 0.0578 0.198 Uiso 0.5 1 d R . P . .
O6 O 0.7619(6) 1.0961(7) -0.1212(6) 0.067(2) Uani 1 1 d . . . . .
H6A H 0.7176 1.0755 -0.1564 0.100 Uiso 1 1 d DG . . . .
H6B H 0.7190 1.1173 -0.0701 0.100 Uiso 1 1 d G . . . .
O7 O 1.1547(7) 0.7369(7) 0.2104(6) 0.088(3) Uani 1 1 d . . . . .
H7A H 1.1970 0.6784 0.1893 0.132 Uiso 1 1 d R . . . .
H7B H 1.1828 0.7877 0.1951 0.132 Uiso 1 1 d 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
Ho1 O1 2.439(5) . ?
Ho1 O2 2.347(5) . ?
Ho1 O3 2.360(5) . ?
Ho1 O4 2.337(5) . ?
Ho1 N2 2.624(5) . ?
Ho1 N3 2.565(5) . ?
Ho1 N4 2.545(5) . ?
Ho1 N9 2.480(6) . ?
Ho1 N10 2.431(6) 2_676 ?
Fe1 C25 1.925(7) . ?
Fe1 C26 1.922(7) . ?
Fe1 C27 1.939(8) . ?
Fe1 C28 1.927(8) . ?
Fe1 C29 1.934(8) . ?
Fe1 C30 1.935(8) . ?
O1 C1 1.240(8) . ?
O2 C6 1.270(8) . ?
O3 C22 1.244(9) . ?
O4 H4A 0.8445 . ?
O4 H4B 0.8454 . ?
N1 H1 0.8600 . ?
N1 N2 1.372(7) . ?
N1 C1 1.352(8) . ?
N2 C2 1.281(8) . ?
N3 C3 1.348(8) . ?
N3 C4 1.351(8) . ?
N4 N5 1.400(7) . ?
N4 C5 1.286(8) . ?
N5 C6 1.312(9) . ?
N6 H6 0.8600 . ?
N6 C9 1.330(10) . ?
N6 C10 1.330(10) . ?
N7 C19 1.321(10) . ?
N7 C20 1.338(10) . ?
N8 C22 1.317(9) . ?
N8 C23 1.453(10) . ?
N8 C24 1.456(11) . ?
N9 C25 1.147(8) . ?
N10 Ho1 2.431(6) 2_676 ?
N10 C26 1.153(8) . ?
N11 C27 1.145(10) . ?
N12 C28 1.144(10) . ?
N13 C29 1.142(10) . ?
N14 C30 1.146(10) . ?
C1 C17 1.483(9) . ?
C2 C3 1.484(9) . ?
C2 C16 1.482(10) . ?
C3 C15 1.376(10) . ?
C4 C5 1.472(9) . ?
C4 C13 1.379(10) . ?
C5 C12 1.491(10) . ?
C6 C7 1.502(9) . ?
C7 C8 1.386(10) . ?
C7 C11 1.381(10) . ?
C8 H8 0.9300 . ?
C8 C9 1.370(10) . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
C10 C11 1.370(10) . ?
C11 H11 0.9300 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13 0.9300 . ?
C13 C14 1.382(11) . ?
C14 H14 0.9300 . ?
C14 C15 1.378(11) . ?
C15 H15 0.9300 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 C18 1.376(10) . ?
C17 C21 1.381(10) . ?
C18 H18 0.9300 . ?
C18 C19 1.383(11) . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
C20 C21 1.378(10) . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
O5 H5A 0.8239 . ?
O5 H5B 0.8236 . ?
O6 H6A 0.8510 . ?
O6 H6B 0.8487 . ?
O7 H7A 0.8490 . ?
O7 H7B 0.8147 . ?

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
O1 Ho1 N2 61.47(16) . . ?
O1 Ho1 N3 120.80(16) . . ?
O1 Ho1 N4 147.25(16) . . ?
O1 Ho1 N9 79.78(18) . . ?
O2 Ho1 O1 101.79(15) . . ?
O2 Ho1 O3 72.78(16) . . ?
O2 Ho1 N2 150.32(17) . . ?
O2 Ho1 N3 124.56(16) . . ?
O2 Ho1 N4 63.38(16) . . ?
O2 Ho1 N9 141.49(17) . . ?
O2 Ho1 N10 84.06(18) . 2_676 ?
O3 Ho1 O1 71.24(16) . . ?
O3 Ho1 N2 118.46(17) . . ?
O3 Ho1 N3 150.30(17) . . ?
O3 Ho1 N4 124.65(17) . . ?
O3 Ho1 N9 71.46(18) . . ?
O3 Ho1 N10 76.31(18) . 2_676 ?
O4 Ho1 O1 72.60(16) . . ?
O4 Ho1 O2 77.48(17) . . ?
O4 Ho1 O3 126.38(17) . . ?
O4 Ho1 N2 74.13(17) . . ?
O4 Ho1 N3 82.95(17) . . ?
O4 Ho1 N4 75.58(17) . . ?
O4 Ho1 N9 136.92(18) . . ?
O4 Ho1 N10 142.97(18) . 2_676 ?
N3 Ho1 N2 60.20(17) . . ?
N4 Ho1 N2 116.40(17) . . ?
N4 Ho1 N3 61.62(17) . . ?
N9 Ho1 N2 63.68(17) . . ?
N9 Ho1 N3 83.64(18) . . ?
N9 Ho1 N4 130.67(18) . . ?
N10 Ho1 O1 143.36(17) 2_676 . ?
N10 Ho1 N2 124.43(19) 2_676 . ?
N10 Ho1 N3 81.57(18) 2_676 . ?
N10 Ho1 N4 67.46(18) 2_676 . ?
N10 Ho1 N9 74.09(19) 2_676 . ?
C25 Fe1 C27 92.3(3) . . ?
C25 Fe1 C28 90.6(3) . . ?
C25 Fe1 C29 84.7(3) . . ?
C25 Fe1 C30 174.7(3) . . ?
C26 Fe1 C25 89.6(3) . . ?
C26 Fe1 C27 90.0(3) . . ?
C26 Fe1 C28 179.7(3) . . ?
C26 Fe1 C29 89.7(3) . . ?
C26 Fe1 C30 92.3(3) . . ?
C28 Fe1 C27 89.7(3) . . ?
C28 Fe1 C29 90.5(3) . . ?
C28 Fe1 C30 87.4(3) . . ?
C29 Fe1 C27 177.1(3) . . ?
C29 Fe1 C30 90.3(3) . . ?
C30 Fe1 C27 92.6(3) . . ?
C1 O1 Ho1 124.8(4) . . ?
C6 O2 Ho1 121.1(4) . . ?
C22 O3 Ho1 127.4(5) . . ?
Ho1 O4 H4A 124.9 . . ?
Ho1 O4 H4B 126.0 . . ?
H4A O4 H4B 108.3 . . ?
N2 N1 H1 121.7 . . ?
C1 N1 H1 121.7 . . ?
C1 N1 N2 116.5(5) . . ?
N1 N2 Ho1 114.9(4) . . ?
C2 N2 Ho1 123.9(4) . . ?
C2 N2 N1 119.5(5) . . ?
C3 N3 Ho1 122.6(4) . . ?
C3 N3 C4 118.5(6) . . ?
C4 N3 Ho1 118.5(4) . . ?
N5 N4 Ho1 117.4(4) . . ?
C5 N4 Ho1 120.4(4) . . ?
C5 N4 N5 116.6(5) . . ?
C6 N5 N4 109.8(5) . . ?
C9 N6 H6 119.2 . . ?
C10 N6 H6 119.2 . . ?
C10 N6 C9 121.7(7) . . ?
C19 N7 C20 116.3(7) . . ?
C22 N8 C23 121.6(7) . . ?
C22 N8 C24 120.9(7) . . ?
C23 N8 C24 117.4(7) . . ?
C25 N9 Ho1 169.1(5) . . ?
C26 N10 Ho1 167.7(6) . 2_676 ?
O1 C1 N1 120.2(6) . . ?
O1 C1 C17 121.9(6) . . ?
N1 C1 C17 117.9(6) . . ?
N2 C2 C3 114.4(6) . . ?
N2 C2 C16 125.9(6) . . ?
C16 C2 C3 119.7(6) . . ?
N3 C3 C2 115.9(6) . . ?
N3 C3 C15 121.7(7) . . ?
C15 C3 C2 122.4(6) . . ?
N3 C4 C5 116.1(6) . . ?
N3 C4 C13 121.8(6) . . ?
C13 C4 C5 122.0(6) . . ?
N4 C5 C4 114.9(6) . . ?
N4 C5 C12 125.0(6) . . ?
C4 C5 C12 120.0(6) . . ?
O2 C6 N5 127.4(6) . . ?
O2 C6 C7 117.7(6) . . ?
N5 C6 C7 114.8(6) . . ?
C8 C7 C6 122.0(6) . . ?
C11 C7 C6 119.3(6) . . ?
C11 C7 C8 118.6(6) . . ?
C7 C8 H8 120.1 . . ?
C9 C8 C7 119.8(7) . . ?
C9 C8 H8 120.1 . . ?
N6 C9 C8 120.0(7) . . ?
N6 C9 H9 120.0 . . ?
C8 C9 H9 120.0 . . ?
N6 C10 H10 119.7 . . ?
N6 C10 C11 120.6(8) . . ?
C11 C10 H10 119.7 . . ?
C7 C11 H11 120.4 . . ?
C10 C11 C7 119.3(7) . . ?
C10 C11 H11 120.4 . . ?
C5 C12 H12A 109.5 . . ?
C5 C12 H12B 109.5 . . ?
C5 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C4 C13 H13 120.3 . . ?
C4 C13 C14 119.4(7) . . ?
C14 C13 H13 120.3 . . ?
C13 C14 H14 120.7 . . ?
C15 C14 C13 118.6(7) . . ?
C15 C14 H14 120.7 . . ?
C3 C15 C14 119.8(7) . . ?
C3 C15 H15 120.1 . . ?
C14 C15 H15 120.1 . . ?
C2 C16 H16A 109.5 . . ?
C2 C16 H16B 109.5 . . ?
C2 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 C1 123.4(6) . . ?
C18 C17 C21 117.7(7) . . ?
C21 C17 C1 118.8(6) . . ?
C17 C18 H18 120.6 . . ?
C17 C18 C19 118.7(8) . . ?
C19 C18 H18 120.6 . . ?
N7 C19 C18 124.5(8) . . ?
N7 C19 H19 117.8 . . ?
C18 C19 H19 117.8 . . ?
N7 C20 H20 118.3 . . ?
N7 C20 C21 123.5(7) . . ?
C21 C20 H20 118.3 . . ?
C17 C21 H21 120.3 . . ?
C20 C21 C17 119.3(7) . . ?
C20 C21 H21 120.3 . . ?
O3 C22 N8 124.3(7) . . ?
O3 C22 H22 117.9 . . ?
N8 C22 H22 117.9 . . ?
N8 C23 H23A 109.5 . . ?
N8 C23 H23B 109.5 . . ?
N8 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N8 C24 H24A 109.5 . . ?
N8 C24 H24B 109.5 . . ?
N8 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N9 C25 Fe1 174.6(6) . . ?
N10 C26 Fe1 177.3(6) . . ?
N11 C27 Fe1 178.7(8) . . ?
N12 C28 Fe1 178.8(9) . . ?
N13 C29 Fe1 176.5(7) . . ?
N14 C30 Fe1 177.1(8) . . ?
H5A O5 H5B 115.4 . . ?
H6A O6 H6B 104.4 . . ?
H7A O7 H7B 112.5 . . ?

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
Ho1 O1 C1 N1 -13.5(9) . . . . ?
Ho1 O1 C1 C17 166.0(5) . . . . ?
Ho1 O2 C6 N5 6.2(9) . . . . ?
Ho1 O2 C6 C7 -171.0(4) . . . . ?
Ho1 O3 C22 N8 -139.4(6) . . . . ?
Ho1 N2 C2 C3 -13.3(8) . . . . ?
Ho1 N2 C2 C16 167.2(6) . . . . ?
Ho1 N3 C3 C2 14.2(8) . . . . ?
Ho1 N3 C3 C15 -167.4(5) . . . . ?
Ho1 N3 C4 C5 -14.4(7) . . . . ?
Ho1 N3 C4 C13 167.6(5) . . . . ?
Ho1 N4 N5 C6 -8.3(6) . . . . ?
Ho1 N4 C5 C4 29.7(8) . . . . ?
Ho1 N4 C5 C12 -148.9(6) . . . . ?
O1 C1 C17 C18 172.1(7) . . . . ?
O1 C1 C17 C21 -5.5(10) . . . . ?
O2 C6 C7 C8 156.6(7) . . . . ?
O2 C6 C7 C11 -21.9(10) . . . . ?
N1 N2 C2 C3 -177.6(6) . . . . ?
N1 N2 C2 C16 3.0(11) . . . . ?
N1 C1 C17 C18 -8.4(11) . . . . ?
N1 C1 C17 C21 174.0(6) . . . . ?
N2 N1 C1 O1 0.9(9) . . . . ?
N2 N1 C1 C17 -178.7(6) . . . . ?
N2 C2 C3 N3 -0.5(9) . . . . ?
N2 C2 C3 C15 -178.9(7) . . . . ?
N3 C3 C15 C14 -2.3(12) . . . . ?
N3 C4 C5 N4 -9.4(9) . . . . ?
N3 C4 C5 C12 169.3(7) . . . . ?
N3 C4 C13 C14 2.5(11) . . . . ?
N4 N5 C6 O2 2.0(9) . . . . ?
N4 N5 C6 C7 179.2(5) . . . . ?
N5 N4 C5 C4 -177.4(5) . . . . ?
N5 N4 C5 C12 3.9(10) . . . . ?
N5 C6 C7 C8 -20.9(10) . . . . ?
N5 C6 C7 C11 160.6(7) . . . . ?
N6 C10 C11 C7 1.2(13) . . . . ?
N7 C20 C21 C17 0.7(12) . . . . ?
C1 N1 N2 Ho1 10.1(7) . . . . ?
C1 N1 N2 C2 175.8(6) . . . . ?
C1 C17 C18 C19 -178.7(7) . . . . ?
C1 C17 C21 C20 178.4(7) . . . . ?
C2 C3 C15 C14 176.0(7) . . . . ?
C3 N3 C4 C5 172.5(6) . . . . ?
C3 N3 C4 C13 -5.5(10) . . . . ?
C4 N3 C3 C2 -173.0(6) . . . . ?
C4 N3 C3 C15 5.5(10) . . . . ?
C4 C13 C14 C15 0.8(12) . . . . ?
C5 N4 N5 C6 -161.9(6) . . . . ?
C5 C4 C13 C14 -175.4(7) . . . . ?
C6 C7 C8 C9 -178.5(7) . . . . ?
C6 C7 C11 C10 177.2(7) . . . . ?
C7 C8 C9 N6 1.5(12) . . . . ?
C8 C7 C11 C10 -1.4(11) . . . . ?
C9 N6 C10 C11 0.3(13) . . . . ?
C10 N6 C9 C8 -1.6(12) . . . . ?
C11 C7 C8 C9 0.0(11) . . . . ?
C13 C4 C5 N4 168.6(6) . . . . ?
C13 C4 C5 C12 -12.7(11) . . . . ?
C13 C14 C15 C3 -0.8(12) . . . . ?
C16 C2 C3 N3 179.0(7) . . . . ?
C16 C2 C3 C15 0.6(11) . . . . ?
C17 C18 C19 N7 0.1(14) . . . . ?
C18 C17 C21 C20 0.6(11) . . . . ?
C19 N7 C20 C21 -1.6(12) . . . . ?
C20 N7 C19 C18 1.2(14) . . . . ?
C21 C17 C18 C19 -1.0(12) . . . . ?
C23 N8 C22 O3 178.6(7) . . . . ?
C24 N8 C22 O3 3.2(12) . . . . ?

_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_m20160414a
_database_code_depnum_ccdc_archive 'CCDC 1951360'
loop_
_audit_author_name
_audit_author_address
'ruirui wang'
;nankai university
China
;
_audit_update_record             
;
2020-01-06 deposited with the CCDC.	2020-03-26 downloaded from the CCDC.
;
_audit_creation_date             2019-12-30
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C60 H56 Co2 N28 O8 Tb2, 5(H2 O)'
_chemical_formula_sum            'C60 H66 Co2 N28 O13 Tb2'
_chemical_formula_weight         1823.10
_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'
Co Co 0.3494 0.9721 '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'
Tb Tb -0.1723 4.1537 '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                   11.742(8)
_cell_length_b                   12.828(9)
_cell_length_c                   12.841(7)
_cell_angle_alpha                78.222(18)
_cell_angle_beta                 70.228(16)
_cell_angle_gamma                87.399(19)
_cell_volume                     1781.1(19)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    4179
_cell_measurement_temperature    113
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.3
_shelx_estimated_absorpt_T_max   0.635
_shelx_estimated_absorpt_T_min   0.635
_exptl_absorpt_coefficient_mu    2.500
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.571
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.700
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    "'not measured'"
_exptl_crystal_description       block
_exptl_crystal_F_000             910
_exptl_crystal_preparation       Fiber
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0507
_diffrn_reflns_av_unetI/netI     0.0624
_diffrn_reflns_Laue_measured_fraction_full 0.962
_diffrn_reflns_Laue_measured_fraction_max 0.962
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            11695
_diffrn_reflns_point_group_measured_fraction_full 0.962
_diffrn_reflns_point_group_measured_fraction_max 0.962
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         3.139
_diffrn_ambient_temperature      113
_diffrn_detector                 PILT
_diffrn_detector_area_resol_mean 5.8140
_diffrn_measured_fraction_theta_full 0.962
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measurement_details      
;
scan:
	Number of images: 360
	           Slice: -120.0000 - 60.0000
	     Image width: 0.5000
	        Exp time: 10.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 45.0000
	             Phi: 0.0000
	             XTD: 59.8969
	          2theta: -30.0621
scan:
	Number of images: 300
	           Slice: -120.0000 - 30.0000
	     Image width: 0.5000
	        Exp time: 10.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 45.0000
	             Phi: 90.0000
	             XTD: 59.8969
	          2theta: -30.0621
scan:
	Number of images: 300
	           Slice: -120.0000 - 30.0000
	     Image width: 0.5000
	        Exp time: 10.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 45.0000
	             Phi: 180.0000
	             XTD: 59.8969
	          2theta: -30.0621
;
_diffrn_measurement_device       
;
AFC10: Fixed Chi 2 circle
;
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_measurement_specimen_support Fiber
_diffrn_orient_matrix_type       d*Trek
_diffrn_orient_matrix_UB_11      -0.062089
_diffrn_orient_matrix_UB_12      0.050825
_diffrn_orient_matrix_UB_13      -0.041928
_diffrn_orient_matrix_UB_21      0.013292
_diffrn_orient_matrix_UB_22      0.060850
_diffrn_orient_matrix_UB_23      0.049662
_diffrn_orient_matrix_UB_31      0.071321
_diffrn_orient_matrix_UB_32      -0.000842
_diffrn_orient_matrix_UB_33      -0.045267
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating Anode'
_diffrn_source_current           24.0
_diffrn_source_power             1.2
_diffrn_source_voltage           50.0
_diffrn_special_details          
;
 ?
;
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5525
_reflns_number_total             6020
_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       
;
CrystalClear-SM Expert 2.1 b42 (Rigaku, 2015)
;
_computing_data_collection       
;
CrystalClear-SM Expert 2.1 b42 (Rigaku, 2015)
;
_computing_data_reduction        
;
CrystalClear-SM Expert 2.1 b42 (Rigaku, 2015)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         6.527
_refine_diff_density_min         -2.880
_refine_diff_density_rms         0.322
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     482
_refine_ls_number_reflns         6020
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0729
_refine_ls_R_factor_gt           0.0700
_refine_ls_restrained_S_all      1.064
_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)+(0.1488P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1763
_refine_ls_wR_factor_ref         0.1799
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Others
 Fixed Sof: O7(0.5) H7a(0.5) H7b(0.5)
3.a Riding coordinates:
 O4(H4a,H4b), O5(H5a,H5b), O6(H6a,H6b), O7(H7a,H7b)
3.b Aromatic/amide H refined with riding coordinates:
 C21(H21), C1(H1), N6(H6), C18(H18), C2(H2), N1(H1a), C20(H20), C4(H4),
 C10(H10), C11(H11), C19(H19), C5(H5), C12(H12), C28(H28)
3.c Idealised Me refined as rotating group:
 C30(H30a,H30b,H30c), C15(H15a,H15b,H15c), C29(H29a,H29b,H29c), C8(H8a,H8b,H8c)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
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
Tb1 Tb 0.33755(2) 0.42469(2) 0.80185(2) 0.01389(18) Uani 1 1 d . . . . .
Co1 Co 0.02510(8) 0.75351(6) 0.80964(7) 0.0156(2) Uani 1 1 d . . . . .
O3 O 0.3412(4) 0.5224(4) 0.9385(4) 0.0215(10) Uani 1 1 d . . . . .
O4 O 0.5025(4) 0.3462(4) 0.6843(4) 0.0211(10) Uani 1 1 d . . . . .
H4A H 0.5310 0.3774 0.6121 0.032 Uiso 1 1 d R . . . .
H4B H 0.5566 0.3042 0.6990 0.032 Uiso 1 1 d R . . . .
N14 N 0.2443(5) 0.5506(4) 1.1151(5) 0.0216(12) Uani 1 1 d . . . . .
N10 N 0.1337(6) 0.8053(5) 0.9784(6) 0.0298(14) Uani 1 1 d . . . . .
C21 C 0.5273(7) 0.2353(6) 1.1016(6) 0.0225(14) Uani 1 1 d . . . . .
H21 H 0.5396 0.3078 1.0712 0.027 Uiso 1 1 calc R . . . .
C25 C 0.1461(7) 0.8350(6) 0.6854(7) 0.0251(15) Uani 1 1 d . . . . .
N12 N -0.0937(7) 0.6874(6) 0.6539(6) 0.0344(15) Uani 1 1 d . . . . .
N4 N 0.2165(5) 0.3332(4) 0.7095(5) 0.0172(11) Uani 1 1 d . . . . .
O1 O 0.4709(4) 0.5730(4) 0.7061(4) 0.0205(10) Uani 1 1 d . . . . .
C22 C 0.1213(6) 0.6309(5) 0.8010(5) 0.0177(14) Uani 1 1 d . . . . .
C1 C 0.5873(7) 0.9026(6) 0.4497(6) 0.0272(15) Uani 1 1 d . . . . .
H1 H 0.5714 0.9573 0.3969 0.033 Uiso 1 1 calc R . . . .
C27 C -0.0691(7) 0.8767(6) 0.8177(6) 0.0257(15) Uani 1 1 d . . . . .
C23 C -0.0943(6) 0.6772(5) 0.9385(6) 0.0187(14) Uani 1 1 d . . . . .
N3 N 0.3410(5) 0.5107(4) 0.6016(5) 0.0169(11) Uani 1 1 d . . . . .
N11 N 0.2165(7) 0.8883(6) 0.6124(6) 0.0402(17) Uani 1 1 d . . . . .
N7 N 0.5580(6) 0.0843(5) 1.2337(6) 0.0280(14) Uani 1 1 d . . . . .
C9 C 0.1860(6) 0.3906(6) 0.6236(6) 0.0227(14) Uani 1 1 d . . . . .
N6 N 0.3383(5) 0.1664(4) 0.9473(5) 0.0203(12) Uani 1 1 d . . . . .
H6 H 0.3198 0.1010 0.9803 0.024 Uiso 1 1 calc R . . . .
N13 N -0.1267(7) 0.9513(5) 0.8220(8) 0.0435(19) Uani 1 1 d . . . . .
C18 C 0.4432(7) 0.0652(5) 1.1154(6) 0.0254(15) Uani 1 1 d . . . . .
H18 H 0.3989 0.0206 1.0937 0.030 Uiso 1 1 calc R . . . .
C30 C 0.1374(8) 0.5865(6) 1.1937(6) 0.0313(17) Uani 1 1 d . . . . .
H30A H 0.0997 0.5279 1.2541 0.047 Uiso 1 1 calc GR . . . .
H30B H 0.0816 0.6137 1.1552 0.047 Uiso 1 1 calc GR . . . .
H30C H 0.1597 0.6418 1.2240 0.047 Uiso 1 1 calc GR . . . .
N8 N 0.1794(5) 0.5576(5) 0.7995(5) 0.0203(12) Uani 1 1 d . . . . .
N5 N 0.2924(5) 0.2176(4) 0.8638(4) 0.0171(11) Uani 1 1 d . . . . .
C13 C 0.1701(6) 0.2328(5) 0.7537(6) 0.0196(14) Uani 1 1 d . . . . .
N2 N 0.4059(5) 0.6062(4) 0.5499(5) 0.0198(12) Uani 1 1 d . . . . .
C2 C 0.5206(7) 0.8106(6) 0.4862(6) 0.0225(14) Uani 1 1 d . . . . .
H2 H 0.4585 0.8027 0.4586 0.027 Uiso 1 1 calc R . . . .
N1 N 0.6769(6) 0.9144(5) 0.4903(6) 0.0309(14) Uani 1 1 d . . . . .
H1A H 0.7181 0.9734 0.4674 0.037 Uiso 1 1 calc R . . . .
C20 C 0.5754(7) 0.1881(6) 1.1841(6) 0.0255(15) Uani 1 1 d . . . . .
H20 H 0.6219 0.2302 1.2062 0.031 Uiso 1 1 calc R . . . .
C4 C 0.6383(7) 0.7429(6) 0.6030(7) 0.0272(16) Uani 1 1 d . . . . .
H4 H 0.6572 0.6889 0.6545 0.033 Uiso 1 1 calc R . . . .
C10 C 0.1047(7) 0.3534(6) 0.5824(6) 0.0255(15) Uani 1 1 d . . . . .
H10 H 0.0852 0.3951 0.5227 0.031 Uiso 1 1 calc R . . . .
C15 C 0.1701(7) 0.0563(5) 0.8905(7) 0.0276(16) Uani 1 1 d . . . . .
H15A H 0.2160 0.0224 0.9367 0.041 Uiso 1 1 calc GR . . . .
H15B H 0.1792 0.0184 0.8311 0.041 Uiso 1 1 calc GR . . . .
H15C H 0.0862 0.0559 0.9359 0.041 Uiso 1 1 calc GR . . . .
C11 C 0.0524(7) 0.2525(6) 0.6318(7) 0.0307(17) Uani 1 1 d . . . . .
H11 H -0.0047 0.2267 0.6073 0.037 Uiso 1 1 calc R . . . .
C3 C 0.5441(6) 0.7274(5) 0.5648(5) 0.0203(14) Uani 1 1 d . . . . .
N9 N -0.1642(5) 0.6358(4) 1.0226(5) 0.0212(12) Uani 1 1 d . . . . .
C19 C 0.4928(7) 0.0266(6) 1.1978(7) 0.0282(16) Uani 1 1 d . . . . .
H19 H 0.4800 -0.0453 1.2312 0.034 Uiso 1 1 calc R . . . .
O2 O 0.4422(4) 0.3177(4) 0.9223(4) 0.0205(10) Uani 1 1 d . . . . .
C29 C 0.3358(8) 0.5012(7) 1.1609(7) 0.0357(19) Uani 1 1 d . . . . .
H29A H 0.3650 0.5513 1.1929 0.054 Uiso 1 1 calc GR . . . .
H29B H 0.4018 0.4800 1.1015 0.054 Uiso 1 1 calc GR . . . .
H29C H 0.3010 0.4397 1.2184 0.054 Uiso 1 1 calc GR . . . .
C7 C 0.2518(6) 0.4944(6) 0.5697(6) 0.0208(14) Uani 1 1 d . . . . .
C17 C 0.4608(6) 0.1736(5) 1.0648(6) 0.0194(13) Uani 1 1 d . . . . .
C14 C 0.2153(6) 0.1687(5) 0.8403(6) 0.0202(14) Uani 1 1 d . . . . .
C5 C 0.7037(7) 0.8373(6) 0.5653(7) 0.0344(18) Uani 1 1 d . . . . .
H5 H 0.7662 0.8476 0.5915 0.041 Uiso 1 1 calc R . . . .
C12 C 0.0856(7) 0.1916(6) 0.7166(7) 0.0282(16) Uani 1 1 d . . . . .
H12 H 0.0525 0.1233 0.7494 0.034 Uiso 1 1 calc R . . . .
C8 C 0.2091(7) 0.5713(7) 0.4877(7) 0.0326(18) Uani 1 1 d . . . . .
H8A H 0.2366 0.6420 0.4830 0.049 Uiso 1 1 calc GR . . . .
H8B H 0.1222 0.5687 0.5126 0.049 Uiso 1 1 calc GR . . . .
H8C H 0.2409 0.5528 0.4146 0.049 Uiso 1 1 calc GR . . . .
C6 C 0.4699(6) 0.6272(5) 0.6118(6) 0.0186(13) Uani 1 1 d . . . . .
C16 C 0.4133(6) 0.2252(5) 0.9735(5) 0.0179(13) Uani 1 1 d . . . . .
C26 C -0.0489(6) 0.7133(6) 0.7120(6) 0.0198(14) Uani 1 1 d . . . . .
C24 C 0.0941(6) 0.7890(5) 0.9123(6) 0.0216(14) Uani 1 1 d . . . . .
C28 C 0.2525(7) 0.5547(5) 1.0101(6) 0.0222(15) Uani 1 1 d . . . . .
H28 H 0.1885 0.5832 0.9873 0.027 Uiso 1 1 calc R . . . .
O5 O -0.2626(5) 1.1206(5) 0.9050(5) 0.0384(14) Uani 1 1 d . . . . .
H5A H -0.2115 1.0792 0.8709 0.058 Uiso 1 1 d R . . . .
H5B H -0.2268 1.1469 0.9416 0.058 Uiso 1 1 d R . . . .
O6 O 0.6641(7) 0.2098(6) 0.7309(7) 0.0582(19) Uani 1 1 d . . . . .
H6A H 0.6727 0.1889 0.7955 0.087 Uiso 1 1 d R . . . .
H6B H 0.7266 0.1853 0.6873 0.087 Uiso 1 1 d R . . . .
O7 O 0.8162(16) 0.0615(19) 0.6223(11) 0.086(6) Uani 0.5 1 d . . P . .
H7A H 0.8198 0.0722 0.5537 0.130 Uiso 0.5 1 d R . P . .
H7B H 0.8657 0.0162 0.6426 0.130 Uiso 0.5 1 d R . P . .


_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
Tb1 O3 2.368(5) . ?
Tb1 O4 2.347(5) . ?
Tb1 N4 2.581(6) . ?
Tb1 O1 2.366(5) . ?
Tb1 N3 2.570(5) . ?
Tb1 N8 2.467(6) . ?
Tb1 N5 2.637(6) . ?
Tb1 N9 2.480(6) 2_567 ?
Tb1 O2 2.459(5) . ?
Co1 C25 1.891(8) . ?
Co1 C22 1.894(7) . ?
Co1 C27 1.888(7) . ?
Co1 C23 1.886(7) . ?
Co1 C26 1.906(7) . ?
Co1 C24 1.898(7) . ?
O3 C28 1.253(9) . ?
N14 C30 1.445(10) . ?
N14 C29 1.454(10) . ?
N14 C28 1.309(9) . ?
N10 C24 1.152(10) . ?
C21 C20 1.384(10) . ?
C21 C17 1.385(10) . ?
C25 N11 1.138(10) . ?
N12 C26 1.151(10) . ?
N4 C9 1.341(9) . ?
N4 C13 1.355(9) . ?
O1 C6 1.271(8) . ?
C22 N8 1.136(9) . ?
C1 C2 1.355(11) . ?
C1 N1 1.350(11) . ?
C27 N13 1.145(10) . ?
C23 N9 1.152(9) . ?
N3 N2 1.390(8) . ?
N3 C7 1.286(9) . ?
N7 C20 1.347(10) . ?
N7 C19 1.332(10) . ?
C9 C10 1.381(10) . ?
C9 C7 1.485(10) . ?
N6 N5 1.394(7) . ?
N6 C16 1.350(9) . ?
C18 C19 1.372(10) . ?
C18 C17 1.402(9) . ?
N5 C14 1.271(9) . ?
C13 C14 1.477(10) . ?
C13 C12 1.400(10) . ?
N2 C6 1.334(9) . ?
C2 C3 1.398(10) . ?
N1 C5 1.339(10) . ?
C4 C3 1.390(10) . ?
C4 C5 1.372(11) . ?
C10 C11 1.388(11) . ?
C15 C14 1.495(9) . ?
C11 C12 1.364(11) . ?
C3 C6 1.485(10) . ?
N9 Tb1 2.480(6) 2_567 ?
O2 C16 1.235(8) . ?
C7 C8 1.491(10) . ?
C17 C16 1.489(9) . ?

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 Tb1 N4 149.76(17) . . ?
O3 Tb1 N3 123.95(17) . . ?
O3 Tb1 N8 76.12(18) . . ?
O3 Tb1 N5 119.18(17) . . ?
O3 Tb1 N9 71.11(18) . 2_567 ?
O3 Tb1 O2 72.31(16) . . ?
O4 Tb1 O3 126.92(17) . . ?
O4 Tb1 N4 83.05(18) . . ?
O4 Tb1 O1 78.26(17) . . ?
O4 Tb1 N3 76.34(17) . . ?
O4 Tb1 N8 142.99(17) . . ?
O4 Tb1 N5 74.19(17) . . ?
O4 Tb1 N9 136.83(17) . 2_567 ?
O4 Tb1 O2 72.44(16) . . ?
N4 Tb1 N5 59.92(17) . . ?
O1 Tb1 O3 72.70(16) . . ?
O1 Tb1 N4 123.96(17) . . ?
O1 Tb1 N3 63.10(16) . . ?
O1 Tb1 N8 83.61(19) . . ?
O1 Tb1 N5 151.46(17) . . ?
O1 Tb1 N9 140.94(18) . 2_567 ?
O1 Tb1 O2 103.16(16) . . ?
N3 Tb1 N4 61.25(17) . . ?
N3 Tb1 N5 116.13(17) . . ?
N8 Tb1 N4 80.80(19) . . ?
N8 Tb1 N3 66.69(18) . . ?
N8 Tb1 N5 123.46(19) . . ?
N8 Tb1 N9 73.97(19) . 2_567 ?
N9 Tb1 N4 83.99(19) 2_567 . ?
N9 Tb1 N3 130.29(19) 2_567 . ?
N9 Tb1 N5 63.69(18) 2_567 . ?
O2 Tb1 N4 120.49(17) . . ?
O2 Tb1 N3 148.00(16) . . ?
O2 Tb1 N8 143.77(17) . . ?
O2 Tb1 N5 61.44(16) . . ?
O2 Tb1 N9 79.32(18) . 2_567 ?
C25 Co1 C22 91.3(3) . . ?
C25 Co1 C26 91.3(3) . . ?
C25 Co1 C24 91.2(3) . . ?
C22 Co1 C26 90.4(3) . . ?
C22 Co1 C24 89.1(3) . . ?
C27 Co1 C25 88.1(3) . . ?
C27 Co1 C22 179.3(3) . . ?
C27 Co1 C26 90.0(3) . . ?
C27 Co1 C24 90.5(3) . . ?
C23 Co1 C25 176.9(3) . . ?
C23 Co1 C22 90.0(3) . . ?
C23 Co1 C27 90.5(3) . . ?
C23 Co1 C26 91.5(3) . . ?
C23 Co1 C24 86.0(3) . . ?
C24 Co1 C26 177.4(3) . . ?
C28 O3 Tb1 127.5(4) . . ?
C30 N14 C29 116.8(6) . . ?
C28 N14 C30 120.8(6) . . ?
C28 N14 C29 122.1(7) . . ?
C20 C21 C17 119.5(6) . . ?
N11 C25 Co1 176.7(7) . . ?
C9 N4 Tb1 119.1(4) . . ?
C9 N4 C13 118.4(6) . . ?
C13 N4 Tb1 121.9(4) . . ?
C6 O1 Tb1 121.3(4) . . ?
N8 C22 Co1 177.5(6) . . ?
N1 C1 C2 119.6(7) . . ?
N13 C27 Co1 179.4(7) . . ?
N9 C23 Co1 174.0(6) . . ?
N2 N3 Tb1 117.8(4) . . ?
C7 N3 Tb1 120.0(4) . . ?
C7 N3 N2 116.3(5) . . ?
C19 N7 C20 116.4(6) . . ?
N4 C9 C10 122.7(7) . . ?
N4 C9 C7 115.7(6) . . ?
C10 C9 C7 121.5(6) . . ?
C16 N6 N5 116.3(5) . . ?
C19 C18 C17 118.3(6) . . ?
C22 N8 Tb1 167.2(5) . . ?
N6 N5 Tb1 114.5(4) . . ?
C14 N5 Tb1 124.6(4) . . ?
C14 N5 N6 119.3(5) . . ?
N4 C13 C14 116.7(6) . . ?
N4 C13 C12 121.3(7) . . ?
C12 C13 C14 122.0(6) . . ?
C6 N2 N3 109.7(5) . . ?
C1 C2 C3 120.8(7) . . ?
C5 N1 C1 122.1(7) . . ?
N7 C20 C21 123.1(7) . . ?
C5 C4 C3 120.5(7) . . ?
C9 C10 C11 118.7(7) . . ?
C12 C11 C10 119.5(6) . . ?
C2 C3 C6 122.9(6) . . ?
C4 C3 C2 117.4(6) . . ?
C4 C3 C6 119.6(6) . . ?
C23 N9 Tb1 169.6(5) . 2_567 ?
N7 C19 C18 125.0(7) . . ?
C16 O2 Tb1 124.5(4) . . ?
N3 C7 C9 115.3(6) . . ?
N3 C7 C8 125.5(6) . . ?
C9 C7 C8 119.1(6) . . ?
C21 C17 C18 117.7(6) . . ?
C21 C17 C16 118.6(6) . . ?
C18 C17 C16 123.7(6) . . ?
N5 C14 C13 114.2(6) . . ?
N5 C14 C15 126.4(6) . . ?
C13 C14 C15 119.5(6) . . ?
N1 C5 C4 119.6(7) . . ?
C11 C12 C13 119.3(7) . . ?
O1 C6 N2 127.2(6) . . ?
O1 C6 C3 117.9(6) . . ?
N2 C6 C3 114.8(6) . . ?
N6 C16 C17 117.5(6) . . ?
O2 C16 N6 120.9(6) . . ?
O2 C16 C17 121.7(6) . . ?
N12 C26 Co1 178.9(7) . . ?
N10 C24 Co1 176.3(6) . . ?
O3 C28 N14 124.0(7) . . ?

_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_p150401e
_database_code_depnum_ccdc_archive 'CCDC 1951361'
loop_
_audit_author_name
_audit_author_address
'ruirui wang'
;nankai university
China
;
_audit_update_record             
;
2020-01-06 deposited with the CCDC.	2020-03-26 downloaded from the CCDC.
;
_audit_creation_date             2019-12-30
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C60 H56 Dy2 Fe2 N28 O8, 5(H2 O)'
_chemical_formula_sum            'C60 H66 Dy2 Fe2 N28 O13'
_chemical_formula_weight         1824.10
_chemical_melting_point          ?
_chemical_oxdiff_formula         C1H1O1N1DY1FE1
_chemical_oxdiff_usercomment     2015032701
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'
Dy Dy -0.1892 4.4098 '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'
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'

_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                   11.7703(8)
_cell_length_b                   12.8448(8)
_cell_length_c                   12.8648(7)
_cell_angle_alpha                78.099(5)
_cell_angle_beta                 87.212(5)
_cell_angle_gamma                70.357(6)
_cell_volume                     1792.0(2)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    5493
_cell_measurement_temperature    122.65(10)
_cell_measurement_theta_max      28.5430
_cell_measurement_theta_min      3.3110
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.538
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.86958
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic orangish orange'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   orangish
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.690
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             910
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0360
_diffrn_reflns_av_unetI/netI     0.0616
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            12022
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.009
_diffrn_reflns_theta_max         25.009
_diffrn_reflns_theta_min         2.906
_diffrn_ambient_temperature      122.65(10)
_diffrn_detector_area_resol_mean 16.2116
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -16.00   86.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       18.3497   19.0000 -120.0000 102

#__ type_ start__ end____ width___ exp.time_
  2 omega   25.00   60.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       18.3497  -99.0000 -180.0000 35

#__ type_ start__ end____ width___ exp.time_
  3 omega  -51.00   45.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       18.3497  -77.0000  -60.0000 96

#__ type_ start__ end____ width___ exp.time_
  4 omega  -12.00   84.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       18.3497   77.0000   60.0000 96

#__ type_ start__ end____ width___ exp.time_
  5 omega  -45.00    9.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      -18.5841   77.0000 -120.0000 54
;
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0516279000
_diffrn_orient_matrix_UB_12      -0.0493563000
_diffrn_orient_matrix_UB_13      0.0105363000
_diffrn_orient_matrix_UB_21      0.0375520000
_diffrn_orient_matrix_UB_22      0.0338755000
_diffrn_orient_matrix_UB_23      -0.0056611000
_diffrn_orient_matrix_UB_31      -0.0045472000
_diffrn_orient_matrix_UB_32      0.0005591000
_diffrn_orient_matrix_UB_33      0.0550762000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5568
_reflns_number_total             6290
_reflns_odcompleteness_completeness 99.84
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         1.388
_refine_diff_density_min         -0.756
_refine_diff_density_rms         0.129
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     482
_refine_ls_number_reflns         6290
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0438
_refine_ls_R_factor_gt           0.0363
_refine_ls_restrained_S_all      1.064
_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)+(0.0338P)²+1.8121P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0821
_refine_ls_wR_factor_ref         0.0859
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(O5) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.01
3. Others
 Fixed Sof: O5(0.5) H5A(0.5) H5B(0.5)
4.a Riding coordinates:
 O4(H4A,H4B), O5(H5A,H5B), O6(H6A,H6B), O7(H7A,H7B)
4.b Aromatic/amide H refined with riding coordinates:
 N2(H2), N7(H7), C1(H1), C2(H2A), C4(H4), C5(H5), C10(H10), C11(H11), C12(H12),
  C18(H18), C19(H19), C20(H20), C21(H21), C28(H28)
4.c Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C15(H15A,H15B,H15C), C29(H29A,H29B,H29C), C30(H30A,H30B,H30C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
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 0.33681(2) 0.30101(2) 0.42383(2) 0.01320(8) Uani 1 1 d . . . . .
Fe1 Fe 0.02454(6) 0.30710(6) 0.75434(5) 0.01592(17) Uani 1 1 d . . . . .
O1 O 0.4403(3) 0.4227(3) 0.3185(2) 0.0192(8) Uani 1 1 d . . . . .
O2 O 0.4699(3) 0.2062(3) 0.5706(3) 0.0205(8) Uani 1 1 d . . . . .
O3 O 0.3411(3) 0.4380(3) 0.5199(3) 0.0196(8) Uani 1 1 d . . . . .
O4 O 0.4996(3) 0.1845(3) 0.3454(2) 0.0195(8) Uani 1 1 d . . . . .
H4A H 0.5280 0.1204 0.3872 0.029 Uiso 1 1 d R . . . .
H4B H 0.5575 0.2114 0.3394 0.029 Uiso 1 1 d R . . . .
N1 N 0.5577(4) 0.7338(4) 0.0860(3) 0.0272(11) Uani 1 1 d . . . . .
N2 N 0.3373(4) 0.4474(3) 0.1674(3) 0.0199(10) Uani 1 1 d . . . . .
H2 H 0.3182 0.4810 0.1024 0.024 Uiso 1 1 calc R . . . .
N3 N 0.2924(3) 0.3634(3) 0.2184(3) 0.0176(9) Uani 1 1 d . . . . .
N4 N 0.2164(3) 0.2098(3) 0.3325(3) 0.0167(9) Uani 1 1 d . . . . .
N5 N 0.3399(3) 0.1012(3) 0.5094(3) 0.0156(9) Uani 1 1 d . . . . .
N6 N 0.4062(3) 0.0499(3) 0.6049(3) 0.0174(9) Uani 1 1 d . . . . .
N7 N 0.6755(4) -0.0092(4) 0.9114(3) 0.0281(11) Uani 1 1 d . . . . .
H7 H 0.7163 -0.0319 0.9703 0.034 Uiso 1 1 calc R . . . .
N8 N 0.1801(4) 0.2979(3) 0.5548(3) 0.0200(10) Uani 1 1 d . . . . .
N9 N -0.1642(4) 0.5253(4) 0.6367(3) 0.0208(10) Uani 1 1 d . . . . .
N10 N -0.0999(5) 0.1545(4) 0.6845(4) 0.0387(13) Uani 1 1 d . . . . .
N11 N 0.2158(5) 0.1068(5) 0.8930(4) 0.0457(15) Uani 1 1 d . . . . .
N12 N 0.1351(4) 0.4769(4) 0.8069(4) 0.0338(12) Uani 1 1 d . . . . .
N13 N -0.1275(5) 0.3167(6) 0.9562(4) 0.0515(16) Uani 1 1 d . . . . .
N14 N 0.2446(4) 0.6135(4) 0.5511(3) 0.0241(10) Uani 1 1 d . . . . .
C1 C 0.4930(5) 0.6995(5) 0.0275(4) 0.0304(14) Uani 1 1 d . . . . .
H1 H 0.4800 0.7336 -0.0441 0.036 Uiso 1 1 calc R . . . .
C2 C 0.4435(5) 0.6153(5) 0.0673(4) 0.0253(12) Uani 1 1 d . . . . .
H2A H 0.3994 0.5933 0.0232 0.030 Uiso 1 1 calc R . . . .
C3 C 0.4612(4) 0.5650(4) 0.1741(4) 0.0170(11) Uani 1 1 d . . . . .
C4 C 0.5267(4) 0.6013(4) 0.2360(4) 0.0198(11) Uani 1 1 d . . . . .
H4 H 0.5382 0.5709 0.3084 0.024 Uiso 1 1 calc R . . . .
C5 C 0.5749(4) 0.6832(4) 0.1890(4) 0.0233(12) Uani 1 1 d . . . . .
H5 H 0.6218 0.7046 0.2310 0.028 Uiso 1 1 calc R . . . .
C6 C 0.4125(4) 0.4734(4) 0.2255(4) 0.0171(11) Uani 1 1 d . . . . .
C7 C 0.2149(4) 0.3404(4) 0.1688(4) 0.0192(11) Uani 1 1 d . . . . .
C8 C 0.1695(5) 0.3930(5) 0.0574(4) 0.0313(14) Uani 1 1 d . . . . .
H8A H 0.0935 0.4520 0.0582 0.047 Uiso 1 1 calc GR . . . .
H8B H 0.1593 0.3368 0.0234 0.047 Uiso 1 1 calc GR . . . .
H8C H 0.2266 0.4241 0.0191 0.047 Uiso 1 1 calc GR . . . .
C9 C 0.1696(4) 0.2532(4) 0.2329(4) 0.0200(12) Uani 1 1 d . . . . .
C10 C 0.0857(4) 0.2170(5) 0.1923(4) 0.0242(12) Uani 1 1 d . . . . .
H10 H 0.0532 0.2497 0.1241 0.029 Uiso 1 1 calc R . . . .
C11 C 0.0512(5) 0.1326(5) 0.2536(4) 0.0293(13) Uani 1 1 d . . . . .
H11 H -0.0065 0.1089 0.2281 0.035 Uiso 1 1 calc R . . . .
C12 C 0.1035(5) 0.0824(5) 0.3551(4) 0.0263(13) Uani 1 1 d . . . . .
H12 H 0.0833 0.0234 0.3973 0.032 Uiso 1 1 calc R . . . .
C13 C 0.1858(4) 0.1228(4) 0.3904(4) 0.0194(11) Uani 1 1 d . . . . .
C14 C 0.2523(4) 0.0690(4) 0.4939(4) 0.0204(12) Uani 1 1 d . . . . .
C15 C 0.2081(5) -0.0128(5) 0.5704(5) 0.0349(15) Uani 1 1 d . . . . .
H15A H 0.2264 -0.0816 0.5446 0.052 Uiso 1 1 calc GR . . . .
H15B H 0.1224 0.0191 0.5772 0.052 Uiso 1 1 calc GR . . . .
H15C H 0.2470 -0.0286 0.6385 0.052 Uiso 1 1 calc GR . . . .
C16 C 0.4694(4) 0.1116(4) 0.6251(4) 0.0173(11) Uani 1 1 d . . . . .
C17 C 0.5440(4) 0.0642(4) 0.7262(4) 0.0190(12) Uani 1 1 d . . . . .
C18 C 0.5176(5) -0.0122(4) 0.8078(4) 0.0222(12) Uani 1 1 d . . . . .
H18 H 0.4541 -0.0381 0.8004 0.027 Uiso 1 1 calc R . . . .
C19 C 0.5869(5) -0.0498(4) 0.9002(4) 0.0261(13) Uani 1 1 d . . . . .
H19 H 0.5720 -0.1032 0.9548 0.031 Uiso 1 1 calc R . . . .
C20 C 0.7027(5) 0.0652(5) 0.8345(4) 0.0321(14) Uani 1 1 d . . . . .
H20 H 0.7652 0.0914 0.8446 0.038 Uiso 1 1 calc R . . . .
C21 C 0.6374(4) 0.1032(5) 0.7394(4) 0.0276(13) Uani 1 1 d . . . . .
H21 H 0.6561 0.1544 0.6850 0.033 Uiso 1 1 calc R . . . .
C22 C 0.1208(4) 0.2998(4) 0.6292(4) 0.0181(11) Uani 1 1 d . . . . .
C23 C -0.0956(4) 0.4416(5) 0.6769(4) 0.0197(11) Uani 1 1 d . . . . .
C24 C -0.0538(5) 0.2102(4) 0.7113(4) 0.0224(12) Uani 1 1 d . . . . .
C25 C 0.1464(5) 0.1808(5) 0.8386(4) 0.0273(13) Uani 1 1 d . . . . .
C26 C 0.0955(4) 0.4120(5) 0.7901(4) 0.0218(12) Uani 1 1 d . . . . .
C27 C -0.0713(5) 0.3146(5) 0.8808(4) 0.0278(13) Uani 1 1 d . . . . .
C28 C 0.2521(5) 0.5086(5) 0.5527(4) 0.0241(12) Uani 1 1 d . . . . .
H28 H 0.1877 0.4855 0.5795 0.029 Uiso 1 1 calc R . . . .
C29 C 0.1381(5) 0.6913(5) 0.5885(4) 0.0365(16) Uani 1 1 d . . . . .
H29A H 0.1606 0.7195 0.6450 0.055 Uiso 1 1 calc GR . . . .
H29B H 0.0819 0.6529 0.6141 0.055 Uiso 1 1 calc GR . . . .
H29C H 0.1013 0.7531 0.5311 0.055 Uiso 1 1 calc GR . . . .
C30 C 0.3375(5) 0.6589(5) 0.5034(5) 0.0335(14) Uani 1 1 d . . . . .
H30A H 0.4046 0.5992 0.4845 0.050 Uiso 1 1 calc GR . . . .
H30B H 0.3643 0.6924 0.5534 0.050 Uiso 1 1 calc GR . . . .
H30C H 0.3049 0.7152 0.4408 0.050 Uiso 1 1 calc GR . . . .
O5 O 0.8204(9) 0.1178(8) 0.0832(10) 0.078(3) Uani 0.5 1 d . U P A 1
H5A H 0.8173 0.0567 0.0750 0.117 Uiso 0.5 1 d R . P A 1
H5B H 0.8182 0.1721 0.0295 0.117 Uiso 0.5 1 d R . P A 1
O6 O 0.6598(4) 0.2336(5) 0.2095(4) 0.0702(16) Uani 1 1 d . . . . .
H6A H 0.6778 0.2950 0.1926 0.105 Uiso 1 1 d R . . . .
H6B H 0.7075 0.1822 0.1805 0.105 Uiso 1 1 d R . . . .
O7 O 0.2653(3) 0.5933(4) 0.8808(3) 0.0445(12) Uani 1 1 d . . . . .
H7A H 0.2327 0.6100 0.9313 0.067 Uiso 1 1 d R . . . .
H7B H 0.2208 0.5604 0.8613 0.067 Uiso 1 1 d 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 O1 2.451(3) . ?
Dy1 O2 2.358(3) . ?
Dy1 O3 2.365(3) . ?
Dy1 O4 2.331(3) . ?
Dy1 N3 2.622(4) . ?
Dy1 N4 2.570(4) . ?
Dy1 N5 2.564(4) . ?
Dy1 N8 2.442(4) . ?
Dy1 N9 2.470(4) 2_566 ?
Fe1 C22 1.923(5) . ?
Fe1 C23 1.939(5) . ?
Fe1 C24 1.953(6) . ?
Fe1 C25 1.930(5) . ?
Fe1 C26 1.943(6) . ?
Fe1 C27 1.934(5) . ?
O1 C6 1.239(5) . ?
O2 C16 1.273(6) . ?
O3 C28 1.254(6) . ?
O4 H4A 0.8544 . ?
O4 H4B 0.8550 . ?
N1 C1 1.326(7) . ?
N1 C5 1.342(6) . ?
N2 H2 0.8600 . ?
N2 N3 1.391(6) . ?
N2 C6 1.349(6) . ?
N3 C7 1.281(6) . ?
N4 C9 1.350(6) . ?
N4 C13 1.354(6) . ?
N5 N6 1.402(5) . ?
N5 C14 1.272(7) . ?
N6 C16 1.322(7) . ?
N7 H7 0.8600 . ?
N7 C19 1.338(7) . ?
N7 C20 1.335(7) . ?
N8 C22 1.156(6) . ?
N9 Dy1 2.470(4) 2_566 ?
N9 C23 1.141(6) . ?
N10 C24 1.143(7) . ?
N11 C25 1.149(7) . ?
N12 C26 1.141(7) . ?
N13 C27 1.147(7) . ?
N14 C28 1.316(7) . ?
N14 C29 1.449(6) . ?
N14 C30 1.460(7) . ?
C1 H1 0.9300 . ?
C1 C2 1.393(8) . ?
C2 H2A 0.9300 . ?
C2 C3 1.385(7) . ?
C3 C4 1.378(7) . ?
C3 C6 1.498(7) . ?
C4 H4 0.9300 . ?
C4 C5 1.379(7) . ?
C5 H5 0.9300 . ?
C7 C8 1.493(7) . ?
C7 C9 1.482(7) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 C10 1.388(7) . ?
C10 H10 0.9300 . ?
C10 C11 1.368(8) . ?
C11 H11 0.9300 . ?
C11 C12 1.402(7) . ?
C12 H12 0.9300 . ?
C12 C13 1.375(7) . ?
C13 C14 1.491(7) . ?
C14 C15 1.495(7) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 C17 1.503(7) . ?
C17 C18 1.382(7) . ?
C17 C21 1.382(8) . ?
C18 H18 0.9300 . ?
C18 C19 1.381(7) . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
C20 C21 1.385(7) . ?
C21 H21 0.9300 . ?
C28 H28 0.9300 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
O5 H5A 0.8253 . ?
O5 H5B 0.8694 . ?
O6 H6A 0.8661 . ?
O6 H6B 0.8502 . ?
O7 H7A 0.7711 . ?
O7 H7B 0.8498 . ?

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
O1 Dy1 N3 61.66(12) . . ?
O1 Dy1 N4 120.69(11) . . ?
O1 Dy1 N5 148.42(11) . . ?
O1 Dy1 N9 79.27(12) . 2_566 ?
O2 Dy1 O1 102.73(11) . . ?
O2 Dy1 O3 72.79(11) . . ?
O2 Dy1 N3 151.28(12) . . ?
O2 Dy1 N4 124.46(12) . . ?
O2 Dy1 N5 63.40(12) . . ?
O2 Dy1 N8 84.06(12) . . ?
O2 Dy1 N9 141.30(12) . 2_566 ?
O3 Dy1 O1 71.28(11) . . ?
O3 Dy1 N3 118.64(12) . . ?
O3 Dy1 N4 149.89(11) . . ?
O3 Dy1 N5 124.40(12) . . ?
O3 Dy1 N8 76.77(13) . . ?
O3 Dy1 N9 71.44(12) . 2_566 ?
O4 Dy1 O1 73.06(11) . . ?
O4 Dy1 O2 78.29(11) . . ?
O4 Dy1 O3 126.90(12) . . ?
O4 Dy1 N3 74.11(11) . . ?
O4 Dy1 N4 82.83(12) . . ?
O4 Dy1 N5 76.23(11) . . ?
O4 Dy1 N8 142.84(13) . . ?
O4 Dy1 N9 136.58(12) . 2_566 ?
N4 Dy1 N3 59.82(13) . . ?
N5 Dy1 N3 116.26(13) . . ?
N5 Dy1 N4 61.49(13) . . ?
N8 Dy1 O1 143.37(12) . . ?
N8 Dy1 N3 123.29(13) . . ?
N8 Dy1 N4 80.66(13) . . ?
N8 Dy1 N5 66.62(12) . . ?
N8 Dy1 N9 73.88(13) . 2_566 ?
N9 Dy1 N3 63.36(12) 2_566 . ?
N9 Dy1 N4 83.35(13) 2_566 . ?
N9 Dy1 N5 129.98(14) 2_566 . ?
C22 Fe1 C23 89.30(19) . . ?
C22 Fe1 C24 90.2(2) . . ?
C22 Fe1 C25 92.6(2) . . ?
C22 Fe1 C26 88.9(2) . . ?
C22 Fe1 C27 179.6(2) . . ?
C23 Fe1 C24 91.5(2) . . ?
C23 Fe1 C26 84.7(2) . . ?
C25 Fe1 C23 175.4(2) . . ?
C25 Fe1 C24 92.8(2) . . ?
C25 Fe1 C26 91.1(2) . . ?
C25 Fe1 C27 87.2(2) . . ?
C26 Fe1 C24 176.1(2) . . ?
C27 Fe1 C23 90.9(2) . . ?
C27 Fe1 C24 90.2(2) . . ?
C27 Fe1 C26 90.7(2) . . ?
C6 O1 Dy1 124.5(3) . . ?
C16 O2 Dy1 121.3(3) . . ?
C28 O3 Dy1 126.9(3) . . ?
Dy1 O4 H4A 109.7 . . ?
Dy1 O4 H4B 109.3 . . ?
H4A O4 H4B 104.2 . . ?
C1 N1 C5 116.8(5) . . ?
N3 N2 H2 121.9 . . ?
C6 N2 H2 121.9 . . ?
C6 N2 N3 116.3(4) . . ?
N2 N3 Dy1 114.8(3) . . ?
C7 N3 Dy1 124.9(3) . . ?
C7 N3 N2 118.7(4) . . ?
C9 N4 Dy1 122.8(3) . . ?
C9 N4 C13 117.9(5) . . ?
C13 N4 Dy1 118.9(3) . . ?
N6 N5 Dy1 117.1(3) . . ?
C14 N5 Dy1 120.3(3) . . ?
C14 N5 N6 116.8(4) . . ?
C16 N6 N5 110.2(4) . . ?
C19 N7 H7 118.8 . . ?
C20 N7 H7 118.8 . . ?
C20 N7 C19 122.3(5) . . ?
C22 N8 Dy1 167.0(4) . . ?
C23 N9 Dy1 169.6(4) . 2_566 ?
C28 N14 C29 120.9(5) . . ?
C28 N14 C30 121.7(4) . . ?
C29 N14 C30 117.2(5) . . ?
N1 C1 H1 118.2 . . ?
N1 C1 C2 123.6(5) . . ?
C2 C1 H1 118.2 . . ?
C1 C2 H2A 120.7 . . ?
C3 C2 C1 118.6(5) . . ?
C3 C2 H2A 120.7 . . ?
C2 C3 C6 123.3(5) . . ?
C4 C3 C2 118.3(5) . . ?
C4 C3 C6 118.5(4) . . ?
C3 C4 H4 120.5 . . ?
C3 C4 C5 119.0(5) . . ?
C5 C4 H4 120.5 . . ?
N1 C5 C4 123.6(5) . . ?
N1 C5 H5 118.2 . . ?
C4 C5 H5 118.2 . . ?
O1 C6 N2 120.7(5) . . ?
O1 C6 C3 121.3(5) . . ?
N2 C6 C3 118.0(4) . . ?
N3 C7 C8 126.1(5) . . ?
N3 C7 C9 113.7(4) . . ?
C9 C7 C8 120.2(5) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N4 C9 C7 116.0(5) . . ?
N4 C9 C10 122.0(5) . . ?
C10 C9 C7 121.9(5) . . ?
C9 C10 H10 120.3 . . ?
C11 C10 C9 119.3(5) . . ?
C11 C10 H10 120.3 . . ?
C10 C11 H11 120.3 . . ?
C10 C11 C12 119.5(5) . . ?
C12 C11 H11 120.3 . . ?
C11 C12 H12 121.0 . . ?
C13 C12 C11 118.0(5) . . ?
C13 C12 H12 121.0 . . ?
N4 C13 C12 123.1(5) . . ?
N4 C13 C14 115.3(5) . . ?
C12 C13 C14 121.5(5) . . ?
N5 C14 C13 115.5(5) . . ?
N5 C14 C15 126.4(5) . . ?
C13 C14 C15 118.1(5) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
O2 C16 N6 127.1(4) . . ?
O2 C16 C17 118.2(5) . . ?
N6 C16 C17 114.7(4) . . ?
C18 C17 C16 121.8(5) . . ?
C18 C17 C21 119.6(5) . . ?
C21 C17 C16 118.6(5) . . ?
C17 C18 H18 120.5 . . ?
C19 C18 C17 119.1(5) . . ?
C19 C18 H18 120.5 . . ?
N7 C19 C18 120.0(5) . . ?
N7 C19 H19 120.0 . . ?
C18 C19 H19 120.0 . . ?
N7 C20 H20 120.2 . . ?
N7 C20 C21 119.6(6) . . ?
C21 C20 H20 120.2 . . ?
C17 C21 C20 119.3(5) . . ?
C17 C21 H21 120.3 . . ?
C20 C21 H21 120.3 . . ?
N8 C22 Fe1 177.9(5) . . ?
N9 C23 Fe1 174.6(5) . . ?
N10 C24 Fe1 178.9(5) . . ?
N11 C25 Fe1 176.7(5) . . ?
N12 C26 Fe1 176.9(5) . . ?
N13 C27 Fe1 178.6(6) . . ?
O3 C28 N14 123.7(5) . . ?
O3 C28 H28 118.2 . . ?
N14 C28 H28 118.2 . . ?
N14 C29 H29A 109.5 . . ?
N14 C29 H29B 109.5 . . ?
N14 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
N14 C30 H30A 109.5 . . ?
N14 C30 H30B 109.5 . . ?
N14 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
H5A O5 H5B 121.7 . . ?
H6A O6 H6B 110.6 . . ?
H7A O7 H7B 100.0 . . ?

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
Dy1 O1 C6 N2 -13.6(6) . . . . ?
Dy1 O1 C6 C3 166.6(3) . . . . ?
Dy1 O2 C16 N6 6.0(6) . . . . ?
Dy1 O2 C16 C17 -171.5(3) . . . . ?
Dy1 O3 C28 N14 -140.9(4) . . . . ?
Dy1 N3 C7 C8 166.8(4) . . . . ?
Dy1 N3 C7 C9 -12.9(6) . . . . ?
Dy1 N4 C9 C7 14.1(5) . . . . ?
Dy1 N4 C9 C10 -167.1(3) . . . . ?
Dy1 N4 C13 C12 167.6(3) . . . . ?
Dy1 N4 C13 C14 -15.4(5) . . . . ?
Dy1 N5 N6 C16 -8.6(4) . . . . ?
Dy1 N5 C14 C13 29.2(5) . . . . ?
Dy1 N5 C14 C15 -148.2(4) . . . . ?
O2 C16 C17 C18 156.2(4) . . . . ?
O2 C16 C17 C21 -20.4(6) . . . . ?
N1 C1 C2 C3 0.7(8) . . . . ?
N2 N3 C7 C8 2.3(7) . . . . ?
N2 N3 C7 C9 -177.4(4) . . . . ?
N3 N2 C6 O1 1.2(6) . . . . ?
N3 N2 C6 C3 -179.0(4) . . . . ?
N3 C7 C9 N4 -0.8(6) . . . . ?
N3 C7 C9 C10 -179.7(4) . . . . ?
N4 C9 C10 C11 -1.7(7) . . . . ?
N4 C13 C14 N5 -8.6(6) . . . . ?
N4 C13 C14 C15 169.0(4) . . . . ?
N5 N6 C16 O2 2.3(6) . . . . ?
N5 N6 C16 C17 179.9(3) . . . . ?
N6 N5 C14 C13 -178.3(3) . . . . ?
N6 N5 C14 C15 4.3(7) . . . . ?
N6 C16 C17 C18 -21.6(6) . . . . ?
N6 C16 C17 C21 161.8(4) . . . . ?
N7 C20 C21 C17 0.7(8) . . . . ?
C1 N1 C5 C4 -1.7(7) . . . . ?
C1 C2 C3 C4 0.4(7) . . . . ?
C1 C2 C3 C6 -179.8(4) . . . . ?
C2 C3 C4 C5 -2.0(7) . . . . ?
C2 C3 C6 O1 172.7(4) . . . . ?
C2 C3 C6 N2 -7.2(7) . . . . ?
C3 C4 C5 N1 2.8(7) . . . . ?
C4 C3 C6 O1 -7.5(6) . . . . ?
C4 C3 C6 N2 172.6(4) . . . . ?
C5 N1 C1 C2 -0.1(8) . . . . ?
C6 N2 N3 Dy1 9.8(5) . . . . ?
C6 N2 N3 C7 175.8(4) . . . . ?
C6 C3 C4 C5 178.2(4) . . . . ?
C7 C9 C10 C11 177.1(5) . . . . ?
C8 C7 C9 N4 179.6(4) . . . . ?
C8 C7 C9 C10 0.7(7) . . . . ?
C9 N4 C13 C12 -4.6(6) . . . . ?
C9 N4 C13 C14 172.4(4) . . . . ?
C9 C10 C11 C12 -1.7(8) . . . . ?
C10 C11 C12 C13 1.9(7) . . . . ?
C11 C12 C13 N4 1.3(7) . . . . ?
C11 C12 C13 C14 -175.5(4) . . . . ?
C12 C13 C14 N5 168.5(4) . . . . ?
C12 C13 C14 C15 -13.9(7) . . . . ?
C13 N4 C9 C7 -174.1(4) . . . . ?
C13 N4 C9 C10 4.8(6) . . . . ?
C14 N5 N6 C16 -161.9(4) . . . . ?
C16 C17 C18 C19 -177.7(4) . . . . ?
C16 C17 C21 C20 176.4(4) . . . . ?
C17 C18 C19 N7 2.3(7) . . . . ?
C18 C17 C21 C20 -0.2(7) . . . . ?
C19 N7 C20 C21 0.4(8) . . . . ?
C20 N7 C19 C18 -1.9(7) . . . . ?
C21 C17 C18 C19 -1.2(7) . . . . ?
C29 N14 C28 O3 178.9(5) . . . . ?
C30 N14 C28 O3 4.5(8) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
