# Electronic Supplementary Material (ESI) for Dalton Transactions.
# 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 
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data_gh278_yb_0m_sq
_database_code_depnum_ccdc_archive 'CCDC 1965556'
loop_
_audit_author_name
_audit_author_address
'Gabriela Handzlik'
;Jagiellonian University
Poland
;
_audit_update_record             
;
2020-08-08 deposited with the CCDC.	2020-08-12 downloaded from the CCDC.
;
_audit_creation_date             2020-08-06
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C48 H32 N8 O8 Yb, 3(N O3)'
_chemical_formula_sum            'C48 H32 N11 O17 Yb'
_chemical_formula_weight         1207.88
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Yb Yb -0.3850 5.5486 '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      tetragonal
_space_group_IT_number           87
_space_group_name_H-M_alt        'I 4/m'
_space_group_name_Hall           '-I 4'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-y, x, z'
'y, -x, z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'-y+1/2, x+1/2, z+1/2'
'y+1/2, -x+1/2, z+1/2'
'-x, -y, -z'
'x, y, -z'
'y, -x, -z'
'-y, x, -z'
'-x+1/2, -y+1/2, -z+1/2'
'x+1/2, y+1/2, -z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'-y+1/2, x+1/2, -z+1/2'

_cell_length_a                   15.354(8)
_cell_length_b                   15.354
_cell_length_c                   22.421(15)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5286(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9842
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.42
_cell_measurement_theta_min      2.61
_shelx_estimated_absorpt_T_max   0.564
_shelx_estimated_absorpt_T_min   0.403
_exptl_absorpt_coefficient_mu    1.849
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.4965
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0871 before and 0.0481 after correction.
The Ratio of minimum to maximum transmission is 0.6659.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.518
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2412
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.35
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0295
_diffrn_reflns_av_unetI/netI     0.0134
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            30907
_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         27.552
_diffrn_reflns_theta_min         2.612
_diffrn_ambient_temperature      293.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker D8QuestEco Photon50'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2871
_reflns_number_total             3114
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       'Bruker Instrument Service vV6.2.3'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         1.426
_refine_diff_density_min         -1.675
_refine_diff_density_rms         0.135
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.102
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     186
_refine_ls_number_reflns         3114
_refine_ls_number_restraints     29
_refine_ls_R_factor_all          0.0402
_refine_ls_R_factor_gt           0.0364
_refine_ls_restrained_S_all      1.117
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0719P)²+18.7176P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1084
_refine_ls_wR_factor_ref         0.1130
_refine_special_details          SQUEEZE
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 O4A-N4
 1.25 with sigma of 0.005
 N4-O4A
 1.25 with sigma of 0.001
 O4B-N4
 1.25 with sigma of 0.005
 O5A-N5
 1.24 with sigma of 0.005
 N5-O5B
 1.25 with sigma of 0.005
 N3-O3C
 1.25 with sigma of 0.005
 O3A-N3
 1.25 with sigma of 0.005
 O4B-O4A
 2.16 with sigma of 0.005
 O5A-O5B
 2.16 with sigma of 0.005
 O3A-O3B
 2.16 with sigma of 0.005
 O3C-O3A
 2.16 with sigma of 0.005
3. Uiso/Uaniso restraints and constraints
Uanis(N4) \\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.04
: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O5A) \\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.04
Uanis(O5B) \\sim Ueq: with sigma of 0.04 and sigma for terminal atoms of 0.08
4. Others
 Fixed Sof: O4A(0.125) O5A(0.125) O3B(0.5) O5B(0.25) O4B(0.25)
 Fixed Uiso: O4B(0.08) O3A(0.2) O3C(0.2)
5.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C10(H10), C3(H3), C5(H5), C2(H2), C9(H9), C8(H8), C6(H6)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
Yb1 Yb 0.500000 0.500000 0.74032(2) 0.02639(12) Uani 1 4 d S T P . .
O2 O 0.41310(17) 0.40395(16) 0.69051(12) 0.0326(5) Uani 1 1 d . . . . .
O1 O 0.48794(16) 0.37145(17) 0.79178(12) 0.0325(5) Uani 1 1 d . . . . .
N1 N 0.4159(2) 0.3310(2) 0.80851(15) 0.0334(6) Uani 1 1 d . . . . .
N2 N 0.4307(2) 0.3223(2) 0.67535(15) 0.0335(6) Uani 1 1 d . . . . .
C12 C 0.3803(3) 0.2675(3) 0.7730(2) 0.0370(8) Uani 1 1 d . . . . .
C11 C 0.4050(2) 0.2554(2) 0.7119(2) 0.0363(8) Uani 1 1 d . . . . .
C1 C 0.3840(3) 0.3473(3) 0.8631(2) 0.0475(10) Uani 1 1 d . . . . .
H1 H 0.404693 0.394955 0.884476 0.057 Uiso 1 1 calc R . . . .
C10 C 0.4648(3) 0.3073(3) 0.6215(2) 0.0478(10) Uani 1 1 d . . . . .
H10 H 0.486961 0.353208 0.599099 0.057 Uiso 1 1 calc R . . . .
C4 C 0.3237(3) 0.2069(3) 0.8002(3) 0.0498(11) Uani 1 1 d . . . . .
O4A O 0.500000 0.500000 0.94428(4) 0.052(3) Uani 0.5 4 d DS T P . .
C7 C 0.3950(3) 0.1716(3) 0.6862(3) 0.0515(11) Uani 1 1 d . . . . .
C3 C 0.2931(4) 0.2229(4) 0.8574(3) 0.0620(14) Uani 1 1 d . . . . .
H3 H 0.253515 0.184855 0.874874 0.074 Uiso 1 1 calc R . . . .
C5 C 0.3039(4) 0.1276(4) 0.7689(3) 0.0642(16) Uani 1 1 d . . . . .
H5 H 0.263421 0.089032 0.784793 0.077 Uiso 1 1 calc R . . . .
O5A O 0.500000 0.500000 0.5549(2) 0.050(3) Uani 0.5 4 d DS TU P A 2
C2 C 0.3211(4) 0.2947(4) 0.8882(3) 0.0638(14) Uani 1 1 d . . . . .
H2 H 0.297992 0.307718 0.925445 0.077 Uiso 1 1 calc R . . . .
C9 C 0.4671(4) 0.2228(4) 0.5992(3) 0.0651(15) Uani 1 1 d . . . . .
H9 H 0.494859 0.211516 0.563103 0.078 Uiso 1 1 calc R . . . .
C8 C 0.4289(4) 0.1564(4) 0.6300(3) 0.0676(16) Uani 1 1 d . . . . .
H8 H 0.425593 0.101089 0.613257 0.081 Uiso 1 1 calc R . . . .
C6 C 0.3425(4) 0.1087(3) 0.7176(3) 0.0681(16) Uani 1 1 d . . . . .
H6 H 0.335653 0.053303 0.701476 0.082 Uiso 1 1 calc R . . . .
N3 N 0.2947(6) 0.3377(7) 0.500000 0.112(3) Uiso 1 2 d DS T P . .
N4 N 0.500000 0.500000 1.000000 0.136(9) Uani 1 8 d DS TU P . .
O3B O 0.3319(6) 0.3776(8) 0.5467(5) 0.105(4) Uani 0.5 1 d D . . B 1
N5 N 0.500000 0.500000 0.500000 0.083(5) Uani 1 8 d DS T P A 2
O5B O 0.5617(11) 0.5330(17) 0.4716(5) 0.149(12) Uani 0.25 1 d D U . A 2
O4B O 0.4336(7) 0.4813(14) 1.0286(4) 0.080 Uiso 0.25 1 d D U . . .
O3A O 0.2128(6) 0.3554(8) 0.500000 0.200 Uiso 1 2 d DS T P B .
O3C O 0.3125(9) 0.2575(8) 0.500000 0.200 Uiso 1 2 d DS T P B .


_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
Yb1 O2 2.281(3) 2_665 ?
Yb1 O2 2.281(3) 3_655 ?
Yb1 O2 2.281(3) 4_565 ?
Yb1 O2 2.281(3) . ?
Yb1 O1 2.294(3) 2_665 ?
Yb1 O1 2.294(3) 4_565 ?
Yb1 O1 2.294(3) . ?
Yb1 O1 2.294(3) 3_655 ?
O2 N2 1.327(4) . ?
O1 N1 1.323(4) . ?
N1 C12 1.373(5) . ?
N1 C1 1.342(6) . ?
N2 C11 1.373(5) . ?
N2 C10 1.335(6) . ?
C12 C11 1.433(6) . ?
C12 C4 1.411(6) . ?
C11 C7 1.417(5) . ?
C1 H1 0.9300 . ?
C1 C2 1.379(7) . ?
C10 H10 0.9300 . ?
C10 C9 1.392(7) . ?
C4 C3 1.389(8) . ?
C4 C5 1.438(8) . ?
O4A N4 1.2492(13) . ?
O4A O4B 1.221(11) 11_567 ?
O4A O4B 1.221(11) 12_657 ?
O4A O4B 1.221(11) 9_667 ?
O4A O4B 1.221(11) 10_557 ?
C7 C8 1.384(8) . ?
C7 C6 1.441(8) . ?
C3 H3 0.9300 . ?
C3 C2 1.369(9) . ?
C5 H5 0.9300 . ?
C5 C6 1.325(10) . ?
O5A N5 1.231(5) . ?
O5A O5B 1.228(15) 10_556 ?
O5A O5B 1.228(15) 12_656 ?
O5A O5B 1.228(15) 11_566 ?
O5A O5B 1.228(15) 9_666 ?
C2 H2 0.9300 . ?
C9 H9 0.9300 . ?
C9 C8 1.364(9) . ?
C8 H8 0.9300 . ?
C6 H6 0.9300 . ?
N3 O3B 1.341(9) 10_556 ?
N3 O3B 1.341(9) . ?
N3 O3A 1.286(5) . ?
N3 O3C 1.261(5) . ?
N4 O4B 1.238(5) 3_655 ?
N4 O4B 1.238(5) 4_565 ?
N4 O4B 1.238(5) 12_657 ?
N4 O4B 1.238(5) . ?
N4 O4B 1.238(5) 9_667 ?
N4 O4B 1.238(5) 10_557 ?
N4 O4B 1.238(5) 2_665 ?
N4 O4B 1.238(5) 11_567 ?
N5 O5B 1.250(5) 10_556 ?
N5 O5B 1.250(5) 9_666 ?
N5 O5B 1.250(5) . ?
N5 O5B 1.250(5) 2_665 ?
N5 O5B 1.250(5) 3_655 ?
N5 O5B 1.250(5) 12_656 ?
N5 O5B 1.250(5) 4_565 ?
N5 O5B 1.250(5) 11_566 ?
O5B O5B 1.27(2) 10_556 ?
O5B O5B 1.520(14) 4_565 ?
O5B O5B 1.520(14) 3_655 ?
O4B O4B 1.281(17) 10_557 ?
O4B O4B 1.498(12) 3_655 ?
O4B O4B 1.498(12) 4_565 ?

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
O2 Yb1 O2 76.13(7) 2_665 4_565 ?
O2 Yb1 O2 76.13(6) 4_565 . ?
O2 Yb1 O2 121.37(14) 2_665 . ?
O2 Yb1 O2 76.13(6) 2_665 3_655 ?
O2 Yb1 O2 121.37(14) 4_565 3_655 ?
O2 Yb1 O2 76.13(7) 3_655 . ?
O2 Yb1 O1 69.06(10) 3_655 3_655 ?
O2 Yb1 O1 69.07(10) . . ?
O2 Yb1 O1 134.22(9) 4_565 . ?
O2 Yb1 O1 134.22(9) 2_665 4_565 ?
O2 Yb1 O1 148.20(9) 4_565 3_655 ?
O2 Yb1 O1 78.18(10) . 4_565 ?
O2 Yb1 O1 134.22(9) . 3_655 ?
O2 Yb1 O1 69.06(10) 2_665 2_665 ?
O2 Yb1 O1 148.20(9) 3_655 4_565 ?
O2 Yb1 O1 78.18(10) 4_565 2_665 ?
O2 Yb1 O1 148.20(9) 2_665 . ?
O2 Yb1 O1 134.22(9) 3_655 2_665 ?
O2 Yb1 O1 78.18(10) 3_655 . ?
O2 Yb1 O1 148.20(9) . 2_665 ?
O2 Yb1 O1 78.18(10) 2_665 3_655 ?
O2 Yb1 O1 69.06(10) 4_565 4_565 ?
O1 Yb1 O1 75.34(6) 2_665 4_565 ?
O1 Yb1 O1 75.34(6) 2_665 3_655 ?
O1 Yb1 O1 75.34(6) 3_655 . ?
O1 Yb1 O1 119.59(14) 3_655 4_565 ?
O1 Yb1 O1 119.59(14) 2_665 . ?
O1 Yb1 O1 75.34(6) 4_565 . ?
N2 O2 Yb1 128.1(2) . . ?
N1 O1 Yb1 127.9(2) . . ?
O1 N1 C12 120.1(3) . . ?
O1 N1 C1 118.4(4) . . ?
C1 N1 C12 121.1(4) . . ?
O2 N2 C11 119.7(3) . . ?
O2 N2 C10 118.3(4) . . ?
C10 N2 C11 121.6(4) . . ?
N1 C12 C11 122.8(3) . . ?
N1 C12 C4 117.6(4) . . ?
C4 C12 C11 119.3(4) . . ?
N2 C11 C12 123.3(3) . . ?
N2 C11 C7 117.9(4) . . ?
C7 C11 C12 118.5(4) . . ?
N1 C1 H1 119.4 . . ?
N1 C1 C2 121.2(5) . . ?
C2 C1 H1 119.4 . . ?
N2 C10 H10 120.1 . . ?
N2 C10 C9 119.7(5) . . ?
C9 C10 H10 120.1 . . ?
C12 C4 C5 118.5(5) . . ?
C3 C4 C12 119.4(5) . . ?
C3 C4 C5 122.0(5) . . ?
O4B O4A N4 60.1(2) 10_557 . ?
O4B O4A N4 60.1(2) 12_657 . ?
O4B O4A N4 60.1(2) 11_567 . ?
O4B O4A N4 60.1(2) 9_667 . ?
O4B O4A O4B 120.2(5) 11_567 12_657 ?
O4B O4A O4B 75.6(2) 9_667 12_657 ?
O4B O4A O4B 120.2(5) 9_667 10_557 ?
O4B O4A O4B 75.6(2) 10_557 12_657 ?
O4B O4A O4B 75.6(2) 9_667 11_567 ?
O4B O4A O4B 75.6(2) 11_567 10_557 ?
C11 C7 C6 118.1(5) . . ?
C8 C7 C11 118.9(5) . . ?
C8 C7 C6 122.8(5) . . ?
C4 C3 H3 119.9 . . ?
C2 C3 C4 120.1(4) . . ?
C2 C3 H3 119.9 . . ?
C4 C5 H5 119.5 . . ?
C6 C5 C4 120.9(5) . . ?
C6 C5 H5 119.5 . . ?
O5B O5A N5 61.1(4) 12_656 . ?
O5B O5A N5 61.1(4) 9_666 . ?
O5B O5A N5 61.1(4) 11_566 . ?
O5B O5A N5 61.1(4) 10_556 . ?
O5B O5A O5B 76.5(4) 11_566 10_556 ?
O5B O5A O5B 76.5(4) 9_666 11_566 ?
O5B O5A O5B 122.1(9) 9_666 10_556 ?
C1 C2 H2 120.4 . . ?
C3 C2 C1 119.1(5) . . ?
C3 C2 H2 120.4 . . ?
C10 C9 H9 119.9 . . ?
C8 C9 C10 120.2(5) . . ?
C8 C9 H9 119.9 . . ?
C7 C8 H8 120.1 . . ?
C9 C8 C7 119.8(5) . . ?
C9 C8 H8 120.1 . . ?
C7 C6 H6 119.1 . . ?
C5 C6 C7 121.8(5) . . ?
C5 C6 H6 119.1 . . ?
O3B N3 O3B 102.7(11) . 10_556 ?
O3A N3 O3B 108.7(6) . 10_556 ?
O3A N3 O3B 108.7(6) . . ?
O3C N3 O3B 110.7(7) . 10_556 ?
O3C N3 O3B 110.7(7) . . ?
O3C N3 O3A 114.7(6) . . ?
O4A N4 O4A 180.0 9_667 . ?
O4B N4 O4A 121.2(5) 11_567 9_667 ?
O4B N4 O4A 58.8(5) 11_567 . ?
O4B N4 O4A 58.8(5) 9_667 . ?
O4B N4 O4A 121.2(5) . . ?
O4B N4 O4A 121.2(5) 2_665 . ?
O4B N4 O4A 58.8(5) . 9_667 ?
O4B N4 O4A 121.2(5) 10_557 9_667 ?
O4B N4 O4A 58.8(5) 3_655 9_667 ?
O4B N4 O4A 121.2(5) 4_565 . ?
O4B N4 O4A 58.8(5) 10_557 . ?
O4B N4 O4A 121.2(5) 12_657 9_667 ?
O4B N4 O4A 58.8(5) 12_657 . ?
O4B N4 O4A 58.8(5) 4_565 9_667 ?
O4B N4 O4A 58.8(5) 2_665 9_667 ?
O4B N4 O4A 121.2(5) 9_667 9_667 ?
O4B N4 O4A 121.2(5) 3_655 . ?
O4B N4 O4B 117.6(10) 12_657 11_567 ?
O4B N4 O4B 180.0 10_557 2_665 ?
O4B N4 O4B 105.5(5) 2_665 11_567 ?
O4B N4 O4B 62.4(10) 4_565 11_567 ?
O4B N4 O4B 74.5(5) 12_657 9_667 ?
O4B N4 O4B 74.5(5) 9_667 11_567 ?
O4B N4 O4B 105.5(5) 10_557 4_565 ?
O4B N4 O4B 74.5(5) . 3_655 ?
O4B N4 O4B 117.6(10) 10_557 9_667 ?
O4B N4 O4B 105.5(5) 10_557 3_655 ?
O4B N4 O4B 105.5(5) . 11_567 ?
O4B N4 O4B 74.5(5) 2_665 3_655 ?
O4B N4 O4B 74.5(5) . 4_565 ?
O4B N4 O4B 62.4(10) 12_657 3_655 ?
O4B N4 O4B 117.6(10) . 2_665 ?
O4B N4 O4B 117.6(10) 4_565 3_655 ?
O4B N4 O4B 180.0 . 9_667 ?
O4B N4 O4B 105.5(5) 9_667 3_655 ?
O4B N4 O4B 62.4(10) 2_665 9_667 ?
O4B N4 O4B 180.0 11_567 3_655 ?
O4B N4 O4B 105.5(5) 4_565 9_667 ?
O4B N4 O4B 105.5(5) . 12_657 ?
O4B N4 O4B 74.5(5) 10_557 11_567 ?
O4B N4 O4B 74.5(5) 10_557 12_657 ?
O4B N4 O4B 105.5(5) 2_665 12_657 ?
O4B N4 O4B 74.5(5) 2_665 4_565 ?
O4B N4 O4B 180.0(7) 12_657 4_565 ?
O4B N4 O4B 62.4(10) . 10_557 ?
O5A N5 O5B 59.3(7) . 10_556 ?
O5A N5 O5B 59.3(7) 9_666 . ?
O5A N5 O5B 120.7(7) 9_666 11_566 ?
O5A N5 O5B 120.7(7) 9_666 10_556 ?
O5A N5 O5B 59.3(7) 9_666 3_655 ?
O5A N5 O5B 120.7(7) . 4_565 ?
O5A N5 O5B 120.7(7) . . ?
O5A N5 O5B 59.3(7) 9_666 4_565 ?
O5A N5 O5B 120.7(7) . 3_655 ?
O5A N5 O5B 59.3(7) . 11_566 ?
O5B N5 O5B 74.9(6) 2_665 3_655 ?
O5B N5 O5B 74.9(6) 4_565 . ?
O5B N5 O5B 105.1(6) 10_556 4_565 ?
O5B N5 O5B 61.3(13) 12_656 3_655 ?
O5B N5 O5B 74.9(6) 9_666 11_566 ?
O5B N5 O5B 118.7(13) 4_565 3_655 ?
O5B N5 O5B 61.3(13) 10_556 . ?
O5B N5 O5B 105.1(6) 9_666 3_655 ?
O5B N5 O5B 74.9(6) 3_655 . ?
O5B N5 O5B 105.1(6) 11_566 . ?
O5B N5 O5B 180.0(9) 3_655 11_566 ?
O5B N5 O5B 180.0(9) 12_656 4_565 ?
O5B N5 O5B 74.9(6) 2_665 4_565 ?
O5B N5 O5B 74.9(6) 10_556 11_566 ?
O5B N5 O5B 105.1(6) 12_656 . ?
O5B N5 O5B 105.1(6) 2_665 11_566 ?
O5B N5 O5B 180.0 9_666 . ?
O5B N5 O5B 118.7(13) 12_656 11_566 ?
O5B N5 O5B 105.1(6) 10_556 3_655 ?
O5B N5 O5B 61.3(13) 4_565 11_566 ?
O5B N5 O5B 118.7(13) 2_665 . ?
O5A O5B N5 59.6(4) 9_666 . ?
O5A O5B O5B 51.77(19) 9_666 3_655 ?
O5A O5B O5B 118.9(4) 9_666 10_556 ?
O5A O5B O5B 51.77(19) 9_666 4_565 ?
N5 O5B O5B 52.5(3) . 3_655 ?
N5 O5B O5B 59.3(7) . 10_556 ?
N5 O5B O5B 52.5(3) . 4_565 ?
O5B O5B O5B 89.998(9) 10_556 4_565 ?
O5B O5B O5B 89.997(9) 10_556 3_655 ?
O5B O5B O5B 90.000(19) 4_565 3_655 ?
O4A O4B N4 61.1(4) 9_667 . ?
O4A O4B O4B 52.19(10) 9_667 3_655 ?
O4A O4B O4B 119.9(2) 9_667 10_557 ?
O4A O4B O4B 52.19(10) 9_667 4_565 ?
N4 O4B O4B 52.8(2) . 3_655 ?
N4 O4B O4B 58.8(5) . 10_557 ?
N4 O4B O4B 52.8(2) . 4_565 ?
O4B O4B O4B 90.001(15) 10_557 4_565 ?
O4B O4B O4B 90.00(3) 4_565 3_655 ?
O4B O4B O4B 90.000(7) 10_557 3_655 ?

_platon_squeeze_details          ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.500 0.500 231 55 ' '
2 0.000 0.500 0.000 231 54 ' '
3 0.000 0.500 0.250 27 3 ' '
4 0.000 0.500 0.750 27 3 ' '
5 0.500 1.000 0.500 231 54 ' '
6 0.500 1.000 0.000 231 55 ' '
7 0.500 0.000 0.250 27 3 ' '
8 0.500 0.000 0.750 27 3 ' '

_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: methanol'
_chemical_properties_physical    
'easy loss of crystallization solvent (methanol)'
_exptl_crystal_preparation       'Magnetic properties'
####################################################################### 
# 
# 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_gh283_0m_a_sq
_database_code_depnum_ccdc_archive 'CCDC 1965559'
loop_
_audit_author_name
_audit_author_address
'Gabriela Handzlik'
;Jagiellonian University
Poland
;
_audit_update_record             
;
2020-08-08 deposited with the CCDC.	2020-08-12 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT973_gh283_0m_a_sq       
;
PROBLEM: Check Calcd Positive Resid. Density on       Er1       1.81 eA-3
RESPONSE: This alert is a result of presence of the heavy atom (erbium).
;
# Added during the CSD deposition process: Saturday 08 August 2020 02:02 PM
# end Validation Reply Form

_audit_creation_date             2020-08-06
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C48 H32 Er N8 O8, 3(N O3)'
_chemical_formula_sum            'C48 H32 Er N11 O17'
_chemical_formula_weight         1202.10
_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'
Er Er -0.2586 4.9576 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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      tetragonal
_space_group_IT_number           87
_space_group_name_H-M_alt        'I 4/m'
_space_group_name_Hall           '-I 4'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x, z'
'y, -x, z'
'-x, -y, z'
'x+1/2, y+1/2, z+1/2'
'-y+1/2, x+1/2, z+1/2'
'y+1/2, -x+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'-x, -y, -z'
'y, -x, -z'
'-y, x, -z'
'x, y, -z'
'-x+1/2, -y+1/2, -z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'-y+1/2, x+1/2, -z+1/2'
'x+1/2, y+1/2, -z+1/2'

_cell_length_a                   15.3972(16)
_cell_length_b                   15.3972(16)
_cell_length_c                   22.418(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5314.8(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9879
_cell_measurement_temperature    161(2)
_cell_measurement_theta_max      26.36
_cell_measurement_theta_min      2.61
_shelx_estimated_absorpt_T_max   0.702
_shelx_estimated_absorpt_T_min   0.557
_exptl_absorpt_coefficient_mu    1.659
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.5277
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1008 before and 0.0814 after correction.
The Ratio of minimum to maximum transmission is 0.7079.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.502
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2404
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.23
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0673
_diffrn_reflns_av_unetI/netI     0.0331
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            22766
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.359
_diffrn_reflns_theta_min         2.608
_diffrn_ambient_temperature      293
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker D8QuestEco Photon50'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2464
_reflns_number_total             2793
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (?, 2016)'
_computing_data_collection       'Bruker Instrument Service vV6.2.3'
_computing_data_reduction        'SAINT V8.40A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         2.616
_refine_diff_density_min         -1.664
_refine_diff_density_rms         0.154
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     203
_refine_ls_number_reflns         2793
_refine_ls_number_restraints     47
_refine_ls_R_factor_all          0.0576
_refine_ls_R_factor_gt           0.0492
_refine_ls_restrained_S_all      1.049
_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)+(0.0918P)²+31.9789P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1322
_refine_ls_wR_factor_ref         0.1421
_refine_special_details          SQUEEZE
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 O4A-N4
 1.25 with sigma of 0.005
 O4B-N4
 1.25 with sigma of 0.005
 N3-O3B
 1.25 with sigma of 0.005
 N3-O3A
 1.25 with sigma of 0.005
 N5-O5A
 1.25 with sigma of 0.005
 O5B-N5
 1.25 with sigma of 0.005
 N3-O3C
 1.25 with sigma of 0.005
 O4B-O4A
 2.16 with sigma of 0.005
 O3A-O3B
 2.16 with sigma of 0.005
 O5B-O5A
 2.16 with sigma of 0.005
 O3A-O3C
 2.16 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(N3) \\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.04
Uanis(N4) \\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.04
Uanis(O4B) \\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.04
Uanis(N5) \\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.04
Uanis(O5B) \\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.04
Uanis(O3A) \\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.04
: with sigma of 0.02 and sigma for terminal atoms of 0.04
4. Others
 Fixed Sof: O5A(0.125) O4A(0.125) O3B(0.5) O5B(0.25) O4B(0.25)
 Fixed Uiso: O3C(0.2)
5.a Aromatic/amide H refined with riding coordinates:
 C8(H8), C9(H9), C10(H10), C6(H6), C5(H5), C3(H3), C2(H2)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_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
Er1 Er 0.500000 0.500000 0.24065(2) 0.02654(18) Uani 1 4 d S T P . .
O1 O 0.5127(2) 0.3700(2) 0.29236(16) 0.0306(7) Uani 1 1 d . . . . .
O2 O 0.5877(2) 0.4030(2) 0.19016(15) 0.0310(7) Uani 1 1 d . . . . .
N1 N 0.5849(3) 0.3295(3) 0.30872(19) 0.0304(9) Uani 1 1 d . . . . .
C12 C 0.6200(3) 0.2663(3) 0.2730(3) 0.0336(11) Uani 1 1 d . . . . .
N2 N 0.5698(3) 0.3218(3) 0.17496(19) 0.0310(9) Uani 1 1 d . . . . .
O5A O 0.500000 0.500000 0.0554(2) 0.043(4) Uani 0.5 4 d DS T P A 2
O4A O 0.500000 0.500000 0.4445(2) 0.052(4) Uani 0.5 4 d DS T P . .
C11 C 0.5956(3) 0.2546(3) 0.2120(3) 0.0343(11) Uani 1 1 d . . . . .
C7 C 0.6051(4) 0.1709(4) 0.1857(3) 0.0490(15) Uani 1 1 d . . . . .
C8 C 0.5699(5) 0.1559(5) 0.1289(4) 0.065(2) Uani 1 1 d . . . . .
H8 H 0.572445 0.099508 0.111777 0.078 Uiso 1 1 calc R . . . .
C9 C 0.5319(5) 0.2225(5) 0.0983(3) 0.065(2) Uani 1 1 d . . . . .
H9 H 0.503237 0.211269 0.061615 0.078 Uiso 1 1 calc R . . . .
C10 C 0.5350(4) 0.3065(4) 0.1206(3) 0.0449(13) Uani 1 1 d . . . . .
H10 H 0.512671 0.353337 0.097675 0.054 Uiso 1 1 calc R . . . .
C6 C 0.6575(5) 0.1078(4) 0.2174(4) 0.0630(19) Uani 1 1 d . . . . .
H6 H 0.663867 0.051232 0.201126 0.076 Uiso 1 1 calc R . . . .
C5 C 0.6963(5) 0.1264(5) 0.2677(4) 0.060(2) Uani 1 1 d . . . . .
H5 H 0.738144 0.087281 0.283406 0.072 Uiso 1 1 calc R . . . .
C4 C 0.6766(4) 0.2061(4) 0.3002(3) 0.0467(14) Uani 1 1 d . . . . .
C3 C 0.7075(4) 0.2220(5) 0.3576(3) 0.0593(18) Uani 1 1 d . . . . .
H3 H 0.747571 0.182880 0.375481 0.071 Uiso 1 1 calc R . . . .
C2 C 0.6803(5) 0.2941(5) 0.3885(3) 0.0597(18) Uani 1 1 d . . . . .
H2 H 0.704431 0.308010 0.426339 0.072 Uiso 1 1 calc R . . . .
C1 C 0.6178(4) 0.3453(5) 0.3637(3) 0.0472(14) Uani 1 1 d . . . . .
N3 N 0.6908(8) 0.3364(8) 0.000000 0.121(5) Uani 1 2 d DS TU P . .
N5 N 0.500000 0.500000 0.000000 0.117(10) Uani 1 8 d DS TU P A 2
N4 N 0.500000 0.500000 0.500000 0.183(17) Uani 1 8 d DS TU P . .
O3B O 0.6693(11) 0.3805(9) 0.0443(5) 0.125(6) Uani 0.5 1 d D . . B 1
O5B O 0.456(4) 0.446(3) -0.0281(5) 0.21(3) Uani 0.25 1 d D U . A 2
O4B O 0.528(10) 0.565(4) 0.5277(6) 0.37(7) Uani 0.25 1 d D U . . .
O3A O 0.6790(14) 0.2561(8) 0.000000 0.262(12) Uani 1 2 d DS TU P B .
H1 H 0.596(4) 0.387(4) 0.378(3) 0.038(18) Uiso 1 1 d . . . . .
O3C O 0.7679(9) 0.3622(12) 0.000000 0.200 Uiso 1 2 d DS TU P B .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Er1 O1 2.321(3) 2_655 ?
Er1 O1 2.321(3) 3_565 ?
Er1 O1 2.321(3) 4_665 ?
Er1 O1 2.321(3) . ?
Er1 O2 2.309(3) 3_565 ?
Er1 O2 2.309(3) 4_665 ?
Er1 O2 2.309(3) . ?
Er1 O2 2.309(3) 2_655 ?
O1 N1 1.327(5) . ?
O2 N2 1.325(5) . ?
N1 C12 1.371(7) . ?
N1 C1 1.355(8) . ?
C12 C11 1.430(8) . ?
C12 C4 1.410(7) . ?
N2 C11 1.385(7) . ?
N2 C10 1.351(7) . ?
O5A N5 1.241(5) . ?
O5A O5B 1.241(16) 11_655 ?
O5A O5B 1.241(16) 12 ?
O5A O5B 1.241(16) 10_565 ?
O5A O5B 1.241(16) 9_665 ?
O4A N4 1.245(5) . ?
O4A O4B 1.252(17) 9_666 ?
O4A O4B 1.252(17) 11_656 ?
O4A O4B 1.252(17) 12_556 ?
O4A O4B 1.252(17) 10_566 ?
C11 C7 1.425(7) . ?
C7 C8 1.403(11) . ?
C7 C6 1.448(10) . ?
C8 H8 0.9500 . ?
C8 C9 1.365(11) . ?
C9 H9 0.9500 . ?
C9 C10 1.388(9) . ?
C10 H10 0.9500 . ?
C6 H6 0.9500 . ?
C6 C5 1.308(12) . ?
C5 H5 0.9500 . ?
C5 C4 1.458(10) . ?
C4 C3 1.396(10) . ?
C3 H3 0.9500 . ?
C3 C2 1.375(11) . ?
C2 H2 0.9500 . ?
C2 C1 1.362(9) . ?
C1 H1 0.79(6) . ?
N3 O3B 1.247(5) . ?
N3 O3B 1.247(5) 12 ?
N3 O3A 1.250(5) . ?
N3 O3C 1.252(5) . ?
N5 O5B 1.249(5) 10_565 ?
N5 O5B 1.249(5) 3_565 ?
N5 O5B 1.249(5) 4_665 ?
N5 O5B 1.249(5) . ?
N5 O5B 1.249(5) 2_655 ?
N5 O5B 1.249(5) 9_665 ?
N5 O5B 1.249(5) 12 ?
N5 O5B 1.249(5) 11_655 ?
N4 O4B 1.251(5) . ?
N4 O4B 1.251(5) 12_556 ?
N4 O4B 1.251(5) 2_655 ?
N4 O4B 1.251(5) 9_666 ?
N4 O4B 1.251(5) 4_665 ?
N4 O4B 1.251(5) 11_656 ?
N4 O4B 1.251(5) 3_565 ?
N4 O4B 1.251(5) 10_566 ?
O5B O5B 1.26(2) 12 ?
O5B O5B 1.527(15) 3_565 ?
O5B O5B 1.527(15) 2_655 ?
O4B O4B 1.24(3) 12_556 ?
O4B O4B 1.535(16) 2_655 ?
O4B O4B 1.535(15) 3_565 ?

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 Er1 O1 75.55(8) . 2_655 ?
O1 Er1 O1 75.55(8) 2_655 4_665 ?
O1 Er1 O1 120.06(18) . 4_665 ?
O1 Er1 O1 75.55(8) . 3_565 ?
O1 Er1 O1 75.55(8) 4_665 3_565 ?
O1 Er1 O1 120.06(18) 2_655 3_565 ?
O2 Er1 O1 133.98(12) 4_665 2_655 ?
O2 Er1 O1 148.38(12) 3_565 2_655 ?
O2 Er1 O1 68.79(12) 2_655 2_655 ?
O2 Er1 O1 78.19(12) . 2_655 ?
O2 Er1 O1 148.38(12) 2_655 3_565 ?
O2 Er1 O1 78.19(12) 3_565 . ?
O2 Er1 O1 68.79(12) . . ?
O2 Er1 O1 133.98(12) 2_655 . ?
O2 Er1 O1 68.79(12) 3_565 3_565 ?
O2 Er1 O1 148.38(12) 4_665 . ?
O2 Er1 O1 78.19(12) 4_665 3_565 ?
O2 Er1 O1 68.79(12) 4_665 4_665 ?
O2 Er1 O1 148.38(12) . 4_665 ?
O2 Er1 O1 133.98(12) 3_565 4_665 ?
O2 Er1 O1 78.19(12) 2_655 4_665 ?
O2 Er1 O1 133.98(12) . 3_565 ?
O2 Er1 O2 76.10(8) 2_655 . ?
O2 Er1 O2 76.10(8) 2_655 4_665 ?
O2 Er1 O2 76.10(8) 3_565 . ?
O2 Er1 O2 121.30(17) 4_665 . ?
O2 Er1 O2 121.30(17) 3_565 2_655 ?
O2 Er1 O2 76.10(8) 3_565 4_665 ?
N1 O1 Er1 127.9(3) . . ?
N2 O2 Er1 127.9(3) . . ?
O1 N1 C12 120.3(4) . . ?
O1 N1 C1 118.7(5) . . ?
C1 N1 C12 120.7(5) . . ?
N1 C12 C11 122.9(4) . . ?
N1 C12 C4 117.3(5) . . ?
C4 C12 C11 119.5(5) . . ?
O2 N2 C11 119.4(4) . . ?
O2 N2 C10 118.6(5) . . ?
C10 N2 C11 121.6(5) . . ?
O5B O5A N5 60.4(5) 9_665 . ?
O5B O5A N5 60.4(5) 11_655 . ?
O5B O5A N5 60.4(5) 10_565 . ?
O5B O5A N5 60.4(5) 12 . ?
O5B O5A O5B 120.9(9) 12 9_665 ?
O5B O5A O5B 75.9(4) 12 10_565 ?
O5B O5A O5B 75.9(4) 9_665 10_565 ?
N4 O4A O4B 60.1(5) . 10_566 ?
N4 O4A O4B 60.1(5) . 11_656 ?
N4 O4A O4B 60.1(5) . 9_666 ?
N4 O4A O4B 60.1(5) . 12_556 ?
O4B O4A O4B 120.2(9) 12_556 9_666 ?
O4B O4A O4B 120.2(9) 10_566 11_656 ?
O4B O4A O4B 75.6(4) 12_556 11_656 ?
O4B O4A O4B 75.6(4) 10_566 9_666 ?
O4B O4A O4B 75.6(4) 12_556 10_566 ?
O4B O4A O4B 75.6(4) 9_666 11_656 ?
N2 C11 C12 123.7(4) . . ?
N2 C11 C7 117.2(5) . . ?
C7 C11 C12 118.8(5) . . ?
C11 C7 C6 117.5(6) . . ?
C8 C7 C11 119.0(6) . . ?
C8 C7 C6 123.4(6) . . ?
C7 C8 H8 120.1 . . ?
C9 C8 C7 119.8(6) . . ?
C9 C8 H8 120.1 . . ?
C8 C9 H9 119.8 . . ?
C8 C9 C10 120.3(7) . . ?
C10 C9 H9 119.8 . . ?
N2 C10 C9 120.0(6) . . ?
N2 C10 H10 120.0 . . ?
C9 C10 H10 120.0 . . ?
C7 C6 H6 119.0 . . ?
C5 C6 C7 122.0(6) . . ?
C5 C6 H6 119.0 . . ?
C6 C5 H5 119.4 . . ?
C6 C5 C4 121.3(6) . . ?
C4 C5 H5 119.4 . . ?
C12 C4 C5 117.8(6) . . ?
C3 C4 C12 119.6(6) . . ?
C3 C4 C5 122.5(6) . . ?
C4 C3 H3 119.9 . . ?
C2 C3 C4 120.2(6) . . ?
C2 C3 H3 119.9 . . ?
C3 C2 H2 120.8 . . ?
C1 C2 C3 118.5(7) . . ?
C1 C2 H2 120.8 . . ?
N1 C1 C2 122.1(7) . . ?
N1 C1 H1 111(5) . . ?
C2 C1 H1 127(5) . . ?
O3B N3 O3B 105.5(16) . 12 ?
O3B N3 O3A 120.0(6) . . ?
O3B N3 O3A 120.0(6) 12 . ?
O3B N3 O3C 94.6(10) . . ?
O3B N3 O3C 94.6(10) 12 . ?
O3A N3 O3C 116.8(9) . . ?
O5A N5 O5A 180.0 9_665 . ?
O5A N5 O5B 59.8(7) 9_665 2_655 ?
O5A N5 O5B 59.8(7) 9_665 3_565 ?
O5A N5 O5B 120.2(7) 9_665 10_565 ?
O5A N5 O5B 59.8(7) 9_665 . ?
O5A N5 O5B 120.2(7) . 3_565 ?
O5A N5 O5B 120.2(7) . . ?
O5A N5 O5B 120.2(7) . 2_655 ?
O5A N5 O5B 120.2(7) 9_665 9_665 ?
O5A N5 O5B 59.8(7) . 9_665 ?
O5A N5 O5B 59.8(7) . 10_565 ?
O5B N5 O5B 75.3(6) 4_665 3_565 ?
O5B N5 O5B 104.7(6) 12 3_565 ?
O5B N5 O5B 75.3(6) 9_665 10_565 ?
O5B N5 O5B 180(3) 11_655 3_565 ?
O5B N5 O5B 104.7(6) 9_665 3_565 ?
O5B N5 O5B 180.0(9) . 9_665 ?
O5B N5 O5B 104.7(6) 4_665 10_565 ?
O5B N5 O5B 75.3(6) . 3_565 ?
O5B N5 O5B 119.5(14) 3_565 2_655 ?
O5B N5 O5B 75.3(6) . 2_655 ?
O5B N5 O5B 104.7(6) . 10_565 ?
O5B N5 O5B 104.7(6) 9_665 2_655 ?
O5B N5 O5B 75.3(6) 12 10_565 ?
O5B N5 O5B 104.7(6) 12 2_655 ?
O5B N5 O5B 119.5(14) 11_655 10_565 ?
O5B N5 O5B 75.3(6) 4_665 2_655 ?
O5B N5 O5B 180(3) 2_655 10_565 ?
O5B N5 O5B 60.5(14) 11_655 2_655 ?
O5B N5 O5B 60.5(14) 3_565 10_565 ?
O4A N4 O4A 180.0 . 9_666 ?
O4A N4 O4B 60.2(7) 9_666 3_565 ?
O4A N4 O4B 60.2(7) . 10_566 ?
O4A N4 O4B 119.8(7) . . ?
O4A N4 O4B 119.8(7) . 4_665 ?
O4A N4 O4B 60.2(7) 9_666 . ?
O4A N4 O4B 119.8(7) . 2_655 ?
O4A N4 O4B 60.2(7) . 9_666 ?
O4A N4 O4B 119.8(7) 9_666 12_556 ?
O4A N4 O4B 119.8(7) 9_666 9_666 ?
O4A N4 O4B 60.2(7) 9_666 4_665 ?
O4A N4 O4B 60.2(7) . 11_656 ?
O4A N4 O4B 119.8(7) 9_666 10_566 ?
O4A N4 O4B 119.8(7) 9_666 11_656 ?
O4A N4 O4B 60.2(7) 9_666 2_655 ?
O4A N4 O4B 119.8(7) . 3_565 ?
O4A N4 O4B 60.2(7) . 12_556 ?
O4B N4 O4B 59.5(15) . 12_556 ?
O4B N4 O4B 59.5(15) 3_565 10_566 ?
O4B N4 O4B 104.3(6) 12_556 2_655 ?
O4B N4 O4B 120.5(15) 9_666 12_556 ?
O4B N4 O4B 75.7(6) . 2_655 ?
O4B N4 O4B 75.7(6) 11_656 12_556 ?
O4B N4 O4B 75.7(6) 9_666 10_566 ?
O4B N4 O4B 104.3(6) 3_565 12_556 ?
O4B N4 O4B 104.3(6) 4_665 10_566 ?
O4B N4 O4B 180.00(3) . 9_666 ?
O4B N4 O4B 59.5(15) 11_656 2_655 ?
O4B N4 O4B 104.3(6) . 11_656 ?
O4B N4 O4B 180.00(3) 10_566 2_655 ?
O4B N4 O4B 120.5(15) . 4_665 ?
O4B N4 O4B 120.5(15) 11_656 10_566 ?
O4B N4 O4B 59.5(15) 9_666 4_665 ?
O4B N4 O4B 75.7(6) 12_556 10_566 ?
O4B N4 O4B 104.3(6) 11_656 4_665 ?
O4B N4 O4B 180.0(10) 11_656 3_565 ?
O4B N4 O4B 75.7(6) 3_565 4_665 ?
O4B N4 O4B 75.7(6) 9_666 11_656 ?
O4B N4 O4B 180(4) 12_556 4_665 ?
O4B N4 O4B 120.5(15) 3_565 2_655 ?
O4B N4 O4B 75.7(6) . 3_565 ?
O4B N4 O4B 75.7(6) 4_665 2_655 ?
O4B N4 O4B 104.3(6) 9_666 3_565 ?
O4B N4 O4B 104.3(7) . 10_566 ?
O4B N4 O4B 104.3(6) 9_666 2_655 ?
O5A O5B N5 59.8(5) 9_665 . ?
O5A O5B O5B 52.0(2) 9_665 2_655 ?
O5A O5B O5B 52.0(2) 9_665 3_565 ?
N5 O5B O5B 52.3(3) . 2_655 ?
N5 O5B O5B 52.3(3) . 3_565 ?
O5B O5B O5B 90.001(5) 3_565 2_655 ?
O5B O5B O5B 90.003(7) 12 3_565 ?
O5B O5B O5B 90.000(12) 12 2_655 ?
O4A O4B O4B 52.2(2) 9_666 3_565 ?
O4A O4B O4B 52.2(2) 9_666 2_655 ?
N4 O4B O4A 59.7(5) . 9_666 ?
N4 O4B O4B 52.1(3) . 2_655 ?
N4 O4B O4B 52.1(3) . 3_565 ?
O4B O4B O4A 119.9(5) 12_556 9_666 ?
O4B O4B N4 60.2(7) 12_556 . ?
O4B O4B O4B 90.00(2) 3_565 2_655 ?
O4B O4B O4B 90.00(8) 12_556 2_655 ?
O4B O4B O4B 90.004(2) 12_556 3_565 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Er1 O1 N1 C12 -93.7(5) . . . . ?
Er1 O1 N1 C1 92.9(5) . . . . ?
Er1 O2 N2 C11 -94.6(5) . . . . ?
Er1 O2 N2 C10 92.4(5) . . . . ?
O1 N1 C12 C11 15.3(7) . . . . ?
O1 N1 C12 C4 -158.7(4) . . . . ?
O1 N1 C1 C2 166.2(6) . . . . ?
O2 N2 C11 C12 17.3(7) . . . . ?
O2 N2 C11 C7 -157.3(5) . . . . ?
O2 N2 C10 C9 166.8(6) . . . . ?
N1 C12 C11 N2 31.4(8) . . . . ?
N1 C12 C11 C7 -154.1(5) . . . . ?
N1 C12 C4 C5 164.2(5) . . . . ?
N1 C12 C4 C3 -12.3(8) . . . . ?
C12 N1 C1 C2 -7.2(9) . . . . ?
C12 C11 C7 C8 170.9(6) . . . . ?
C12 C11 C7 C6 -14.3(8) . . . . ?
C12 C4 C3 C2 2.6(10) . . . . ?
N2 C11 C7 C8 -14.3(8) . . . . ?
N2 C11 C7 C6 160.5(6) . . . . ?
O5A N5 O5B O5A 180.000(1) . . . 9_665 ?
O5A N5 O5B O5B 116.7(5) . . . 3_565 ?
O5A N5 O5B O5B 63.3(5) 9_665 . . 2_655 ?
O5A N5 O5B O5B -63.3(5) 9_665 . . 3_565 ?
O5A N5 O5B O5B 179.997(1) 9_665 . . 12 ?
O5A N5 O5B O5B -0.003(1) . . . 12 ?
O5A N5 O5B O5B -116.7(5) . . . 2_655 ?
O4A N4 O4B O4A 180.00(3) . . . 9_666 ?
O4A N4 O4B O4B 116.4(5) . . . 2_655 ?
O4A N4 O4B O4B -63.6(5) 9_666 . . 2_655 ?
O4A N4 O4B O4B 180.00(2) 9_666 . . 12_556 ?
O4A N4 O4B O4B 0.00(2) . . . 12_556 ?
O4A N4 O4B O4B 63.6(5) 9_666 . . 3_565 ?
O4A N4 O4B O4B -116.4(5) . . . 3_565 ?
C11 C12 C4 C5 -10.1(8) . . . . ?
C11 C12 C4 C3 173.5(5) . . . . ?
C11 N2 C10 C9 -6.0(9) . . . . ?
C11 C7 C8 C9 3.9(11) . . . . ?
C11 C7 C6 C5 -1.1(11) . . . . ?
C7 C8 C9 C10 6.0(12) . . . . ?
C7 C6 C5 C4 11.2(13) . . . . ?
C8 C7 C6 C5 173.4(8) . . . . ?
C8 C9 C10 N2 -5.1(11) . . . . ?
C10 N2 C11 C12 -169.9(5) . . . . ?
C10 N2 C11 C7 15.5(7) . . . . ?
C6 C7 C8 C9 -170.6(7) . . . . ?
C6 C5 C4 C12 -5.5(11) . . . . ?
C6 C5 C4 C3 170.8(8) . . . . ?
C5 C4 C3 C2 -173.7(7) . . . . ?
C4 C12 C11 N2 -154.6(5) . . . . ?
C4 C12 C11 C7 19.8(8) . . . . ?
C4 C3 C2 C1 5.0(11) . . . . ?
C3 C2 C1 N1 -3.0(10) . . . . ?
C1 N1 C12 C11 -171.4(5) . . . . ?
C1 N1 C12 C4 14.6(7) . . . . ?
O5B O5A N5 O5B 90.000(1) 9_665 . . 11_655 ?
O5B O5A N5 O5B 180.000(2) 9_665 . . 12 ?
O5B O5A N5 O5B 180.000(2) 11_655 . . 10_565 ?
O5B O5A N5 O5B 180.000(2) 10_565 . . 11_655 ?
O5B O5A N5 O5B 0.000(1) 9_665 . . 4_665 ?
O5B O5A N5 O5B 90.000(1) 12 . . 3_565 ?
O5B O5A N5 O5B 90.000(2) 10_565 . . 9_665 ?
O5B O5A N5 O5B -90.000(1) 9_665 . . 3_565 ?
O5B O5A N5 O5B 90.000(2) 11_655 . . 12 ?
O5B O5A N5 O5B 0.000(1) 10_565 . . 3_565 ?
O5B O5A N5 O5B -90.000(1) 11_655 . . 4_665 ?
O5B O5A N5 O5B 180.000(1) 11_655 . . 3_565 ?
O5B O5A N5 O5B 0.003(1) 12 . . . ?
O5B O5A N5 O5B 180.003(2) 9_665 . . . ?
O5B O5A N5 O5B -90.000(2) 11_655 . . 9_665 ?
O5B O5A N5 O5B 90.000(0) 9_665 . . 2_655 ?
O5B O5A N5 O5B -90.000(2) 10_565 . . 12 ?
O5B O5A N5 O5B 180.000(1) 10_565 . . 2_655 ?
O5B O5A N5 O5B 180.000(1) 12 . . 4_665 ?
O5B O5A N5 O5B 0.000(1) 11_655 . . 2_655 ?
O5B O5A N5 O5B 90.000(1) 10_565 . . 4_665 ?
O5B O5A N5 O5B 90.000(3) 12 . . 10_565 ?
O5B O5A N5 O5B -90.000(1) 12 . . 11_655 ?
O5B O5A N5 O5B -90.000(2) 9_665 . . 10_565 ?
O5B O5A N5 O5B -90.000(0) 12 . . 2_655 ?
O5B O5A N5 O5B 90.003(2) 11_655 . . . ?
O5B O5A N5 O5B 180.000(2) 12 . . 9_665 ?
O5B O5A N5 O5B -89.997(2) 10_565 . . . ?
O5B N5 O5B O5A 180.003(2) 12 . . 9_665 ?
O5B N5 O5B O5A -63.3(5) 2_655 . . 9_665 ?
O5B N5 O5B O5A 63.3(5) 3_565 . . 9_665 ?
O5B N5 O5B O5A 0.003(3) 4_665 . . 9_665 ?
O5B N5 O5B O5A -116.7(5) 11_655 . . 9_665 ?
O5B N5 O5B O5A 116.7(5) 10_565 . . 9_665 ?
O5B N5 O5B O5B -63.3(5) 4_665 . . 3_565 ?
O5B N5 O5B O5B -63.3(5) 10_565 . . 12 ?
O5B N5 O5B O5B 126.6(10) 3_565 . . 2_655 ?
O5B N5 O5B O5B -126.6(10) 2_655 . . 3_565 ?
O5B N5 O5B O5B 116.7(5) 12 . . 3_565 ?
O5B N5 O5B O5B 63.3(5) 4_665 . . 2_655 ?
O5B N5 O5B O5B 180.000(4) 11_655 . . 3_565 ?
O5B N5 O5B O5B 180.000(1) 4_665 . . 12 ?
O5B N5 O5B O5B -116.7(5) 12 . . 2_655 ?
O5B N5 O5B O5B 63.3(5) 11_655 . . 12 ?
O5B N5 O5B O5B -53.4(10) 11_655 . . 2_655 ?
O5B N5 O5B O5B -116.7(5) 3_565 . . 12 ?
O5B N5 O5B O5B 180.000(0) 10_565 . . 2_655 ?
O5B N5 O5B O5B 116.7(5) 2_655 . . 12 ?
O5B N5 O5B O5B 53.4(10) 10_565 . . 3_565 ?
O4B O4A N4 O4B 0.000(19) 12_556 . . . ?
O4B O4A N4 O4B 180.000(14) 9_666 . . 12_556 ?
O4B O4A N4 O4B -90.00(4) 12_556 . . 3_565 ?
O4B O4A N4 O4B 90.000(12) 10_566 . . . ?
O4B O4A N4 O4B 90.00(3) 11_656 . . 9_666 ?
O4B O4A N4 O4B 90.00(3) 11_656 . . 4_665 ?
O4B O4A N4 O4B -90.00(2) 10_566 . . 9_666 ?
O4B O4A N4 O4B -90.00(3) 12_556 . . 10_566 ?
O4B O4A N4 O4B 180.00(2) 12_556 . . 4_665 ?
O4B O4A N4 O4B 90.00(3) 9_666 . . 10_566 ?
O4B O4A N4 O4B 180.00(2) 10_566 . . 11_656 ?
O4B O4A N4 O4B 180.00(3) 11_656 . . 10_566 ?
O4B O4A N4 O4B 90.00(4) 9_666 . . 3_565 ?
O4B O4A N4 O4B 90.00(4) 12_556 . . 2_655 ?
O4B O4A N4 O4B 90.000(11) 10_566 . . 12_556 ?
O4B O4A N4 O4B 180.000(13) 9_666 . . . ?
O4B O4A N4 O4B -90.000(14) 11_656 . . 12_556 ?
O4B O4A N4 O4B -90.000(16) 11_656 . . . ?
O4B O4A N4 O4B -90.00(2) 10_566 . . 4_665 ?
O4B O4A N4 O4B 180.00(3) 10_566 . . 2_655 ?
O4B O4A N4 O4B 0.00(2) 9_666 . . 4_665 ?
O4B O4A N4 O4B -90.00(3) 9_666 . . 2_655 ?
O4B O4A N4 O4B -90.00(2) 9_666 . . 11_656 ?
O4B O4A N4 O4B 0.00(3) 11_656 . . 2_655 ?
O4B O4A N4 O4B 0.00(4) 10_566 . . 3_565 ?
O4B O4A N4 O4B 180.00(4) 11_656 . . 3_565 ?
O4B O4A N4 O4B 180.000(18) 12_556 . . 9_666 ?
O4B O4A N4 O4B 90.00(2) 12_556 . . 11_656 ?
O4B N4 O4B O4A 116.4(5) 11_656 . . 9_666 ?
O4B N4 O4B O4A -116.4(5) 10_566 . . 9_666 ?
O4B N4 O4B O4A 0.000(5) 4_665 . . 9_666 ?
O4B N4 O4B O4A -63.6(5) 3_565 . . 9_666 ?
O4B N4 O4B O4A 180.000(2) 12_556 . . 9_666 ?
O4B N4 O4B O4A 63.6(5) 2_655 . . 9_666 ?
O4B N4 O4B O4B 127.2(10) 2_655 . . 3_565 ?
O4B N4 O4B O4B -116.4(5) 12_556 . . 3_565 ?
O4B N4 O4B O4B -52.8(10) 10_566 . . 3_565 ?
O4B N4 O4B O4B 180.00(3) 4_665 . . 12_556 ?
O4B N4 O4B O4B 63.6(5) 4_665 . . 3_565 ?
O4B N4 O4B O4B 52.8(10) 11_656 . . 2_655 ?
O4B N4 O4B O4B -127.2(10) 3_565 . . 2_655 ?
O4B N4 O4B O4B 180.000(11) 11_656 . . 3_565 ?
O4B N4 O4B O4B 63.6(5) 10_566 . . 12_556 ?
O4B N4 O4B O4B 116.4(5) 12_556 . . 2_655 ?
O4B N4 O4B O4B -116.4(5) 2_655 . . 12_556 ?
O4B N4 O4B O4B 180.000(6) 10_566 . . 2_655 ?
O4B N4 O4B O4B -63.6(5) 4_665 . . 2_655 ?
O4B N4 O4B O4B -63.6(5) 11_656 . . 12_556 ?
O4B N4 O4B O4B 116.4(5) 3_565 . . 12_556 ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.500 -0.507 585.3 139.8 ?
2 0.500 0.000 -0.698 585.3 139.8 ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: methanol'
_chemical_properties_physical    
'easy loss of crystallization solvent (methanol)'
_exptl_crystal_preparation       'Magnetic properties'
####################################################################### 
# 
# 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_gh398_ybphendo_100k_0m_sq
_database_code_depnum_ccdc_archive 'CCDC 1965560'
loop_
_audit_author_name
_audit_author_address
'Gabriela Handzlik'
;Jagiellonian University
Poland
;
_audit_update_record             
;
2020-08-08 deposited with the CCDC.	2020-08-12 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT975_gh398_ybphendo_100k_0m_sq 
;
PROBLEM: Check Calcd Resid. Dens.  1.09A   From O4B             2.67 eA-3
RESPONSE: This alert is a result of disorder regarding nitrate anion.
;
_vrf_PLAT234_gh398_ybphendo_100k_0m_sq 
;
PROBLEM: Large Hirshfeld Difference O5B      --O5A_o    .       0.28 Ang.
RESPONSE: This alert is a result of disorder regarding nitrate anion.
;
# Added during the CSD deposition process: Saturday 08 August 2020 02:02 PM
# end Validation Reply Form

_audit_creation_date             2020-08-06
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C48 H32 N8 O8 Yb, 1.5(N2 O6)'
_chemical_formula_sum            'C48 H32 N11 O17 Yb'
_chemical_formula_weight         1207.88
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Yb Yb -0.3850 5.5486 '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      tetragonal
_space_group_IT_number           87
_space_group_name_H-M_alt        'I 4/m'
_space_group_name_Hall           '-I 4'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x, z'
'y, -x, z'
'-x, -y, z'
'x+1/2, y+1/2, z+1/2'
'-y+1/2, x+1/2, z+1/2'
'y+1/2, -x+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'-x, -y, -z'
'y, -x, -z'
'-y, x, -z'
'x, y, -z'
'-x+1/2, -y+1/2, -z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'-y+1/2, x+1/2, -z+1/2'
'x+1/2, y+1/2, -z+1/2'

_cell_length_a                   15.2258(10)
_cell_length_b                   15.2258(10)
_cell_length_c                   22.1833(16)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5142.6(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9989
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.23
_cell_measurement_theta_min      2.64
_shelx_estimated_absorpt_T_max   0.790
_shelx_estimated_absorpt_T_min   0.599
_exptl_absorpt_coefficient_mu    1.901
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6235
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0566 before and 0.0464 after correction.
The Ratio of minimum to maximum transmission is 0.8361.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.560
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2412
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.13
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0297
_diffrn_reflns_av_unetI/netI     0.0218
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            15482
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.225
_diffrn_reflns_theta_min         2.637
_diffrn_ambient_temperature      100.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker D8QuestEco Photon50'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2957
_reflns_number_total             3258
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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       'Bruker Instrument Service vV6.2.3'
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         2.531
_refine_diff_density_min         -3.520
_refine_diff_density_rms         0.178
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     193
_refine_ls_number_reflns         3258
_refine_ls_number_restraints     32
_refine_ls_R_factor_all          0.0475
_refine_ls_R_factor_gt           0.0426
_refine_ls_restrained_S_all      1.093
_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)+(0.0825P)²+32.3113P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1267
_refine_ls_wR_factor_ref         0.1312
_refine_special_details          SQUEEZE
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 O4A-N4
 1.24 with sigma of 0.02
 N4-O4A
 1.25 with sigma of 0.005
 O4B-N4
 1.25 with sigma of 0.005
 N5-O5A
 1.25 with sigma of 0.005
 O5B-N5
 1.25 with sigma of 0.005
 O3C-N3
 1.25 with sigma of 0.005
 O4B-O4A
 2.16 with sigma of 0.005
 O5B-O5A
 2.16 with sigma of 0.005
3. Uiso/Uaniso restraints and constraints
Uanis(N4) \\sim Ueq: with sigma of 0.025 and sigma for terminal atoms of 0.05
Uanis(O5B) \\sim Ueq: with sigma of 0.04 and sigma for terminal atoms of 0.08
Uanis(N5) \\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.04
Uanis(O3B) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Others
 Fixed Sof: O3B(0.5) O4B(0.125) O5B(0.125)
 Fixed Uiso: O4B(0.1) O3C(0.1)
 Fixed X: N4(0.5)
 Fixed Y: N4(0.5)
 Fixed Z: N4(1)
5.a Aromatic/amide H refined with riding coordinates:
 C8(H8), C9(H9), C10(H10), C6(H6), C5(H5), C3(H3), C2(H2), C1(H1)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
Yb1 Yb 0.500000 0.500000 0.74101(2) 0.01946(13) Uani 1 4 d S T P . .
O1 O 0.51230(18) 0.62899(18) 0.79335(14) 0.0219(6) Uani 1 1 d . . . . .
O2 O 0.58851(19) 0.59601(18) 0.69036(14) 0.0234(6) Uani 1 1 d . . . . .
O3B O 0.6722(8) 0.6140(8) 0.5415(6) 0.090(4) Uani 0.5 1 d . U . A 1
N3 N 0.7004(6) 0.6629(6) 0.500000 0.071(3) Uani 1 2 d DS T P . .
O3A O 0.6899(7) 0.7405(7) 0.500000 0.096(3) Uani 1 2 d S T P A .
N5 N 0.500000 0.500000 0.500000 0.078(6) Uani 1 8 d DS TU P B 2
O4A O 0.500000 0.500000 0.94521(19) 0.0455(18) Uani 1 4 d DS T P . .
N1 N 0.5858(2) 0.6692(2) 0.81011(17) 0.0231(7) Uani 1 1 d . . . . .
N2 N 0.5698(2) 0.6781(2) 0.67468(17) 0.0248(7) Uani 1 1 d . . . . .
C12 C 0.6215(3) 0.7336(3) 0.7738(2) 0.0247(8) Uani 1 1 d . . . . .
C11 C 0.5956(3) 0.7460(3) 0.7120(2) 0.0250(8) Uani 1 1 d . . . . .
C7 C 0.6052(3) 0.8302(3) 0.6860(2) 0.0323(10) Uani 1 1 d . . . . .
C8 C 0.5698(3) 0.8458(3) 0.6283(3) 0.0405(12) Uani 1 1 d . . . . .
H8 H 0.572296 0.901639 0.611308 0.049 Uiso 1 1 calc R . . . .
C9 C 0.5315(4) 0.7773(4) 0.5973(2) 0.0403(12) Uani 1 1 d . . . . .
H9 H 0.502696 0.787769 0.561009 0.048 Uiso 1 1 calc R . . . .
O5A O 0.500000 0.500000 0.5556(2) 0.056(2) Uani 1 4 d DS T P B 2
C10 C 0.5359(3) 0.6927(3) 0.6203(2) 0.0320(9) Uani 1 1 d . . . . .
H10 H 0.515085 0.645822 0.597502 0.038 Uiso 1 1 calc R . . . .
C6 C 0.6575(3) 0.8942(3) 0.7169(3) 0.0389(11) Uani 1 1 d . . . . .
H6 H 0.663637 0.950113 0.700543 0.047 Uiso 1 1 calc R . . . .
C5 C 0.6979(3) 0.8748(3) 0.7692(3) 0.0368(11) Uani 1 1 d . . . . .
H5 H 0.738969 0.913739 0.785039 0.044 Uiso 1 1 calc R . . . .
C4 C 0.6785(3) 0.7947(3) 0.8008(2) 0.0296(9) Uani 1 1 d . . . . .
C3 C 0.7101(3) 0.7786(3) 0.8595(3) 0.0357(10) Uani 1 1 d . . . . .
H3 H 0.749396 0.817551 0.877286 0.043 Uiso 1 1 calc R . . . .
C2 C 0.6829(3) 0.7057(3) 0.8900(2) 0.0348(10) Uani 1 1 d . . . . .
H2 H 0.707627 0.691728 0.927153 0.042 Uiso 1 1 calc R . . . .
C1 C 0.6180(3) 0.6525(3) 0.8654(2) 0.0284(9) Uani 1 1 d . . . . .
H1 H 0.596652 0.605040 0.887297 0.034 Uiso 1 1 calc R . . . .
N4 N 0.500000 0.500000 1.000000 0.168(15) Uani 1 8 d DS TU P . .
O4B O 0.552(3) 0.545(3) 1.0303(5) 0.100 Uiso 0.125 1 d D . . . .
O5B O 0.5529(17) 0.5485(17) 0.4720(5) 0.080(13) Uani 0.125 1 d D U . B 2
O3C O 0.7822(6) 0.6483(7) 0.500000 0.100 Uiso 1 2 d DS T P A .


_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
Yb1 O1 2.289(3) 3_565 ?
Yb1 O1 2.289(3) 2_655 ?
Yb1 O1 2.289(3) 4_665 ?
Yb1 O1 2.289(3) . ?
Yb1 O2 2.284(3) 4_665 ?
Yb1 O2 2.284(3) 3_565 ?
Yb1 O2 2.284(3) . ?
Yb1 O2 2.284(3) 2_655 ?
O1 N1 1.328(4) . ?
O2 N2 1.328(4) . ?
O3B N3 1.259(12) . ?
N3 O3A 1.193(12) . ?
N3 O3C 1.266(5) . ?
N5 O5A 1.233(4) 9_666 ?
N5 O5A 1.233(4) . ?
N5 O5B 1.257(5) 2_655 ?
N5 O5B 1.257(5) 11_656 ?
N5 O5B 1.257(5) 3_565 ?
N5 O5B 1.257(5) . ?
N5 O5B 1.257(5) 10_566 ?
N5 O5B 1.257(5) 12_556 ?
N5 O5B 1.257(5) 9_666 ?
N5 O5B 1.257(5) 4_665 ?
O4A N4 1.215(4) . ?
O4A O4B 1.184(16) 10_567 ?
O4A O4B 1.184(16) 12_557 ?
O4A O4B 1.184(16) 9_667 ?
O4A O4B 1.184(16) 11_657 ?
N1 C12 1.380(6) . ?
N1 C1 1.345(6) . ?
N2 C11 1.382(6) . ?
N2 C10 1.331(6) . ?
C12 C11 1.440(7) . ?
C12 C4 1.407(6) . ?
C11 C7 1.412(6) . ?
C7 C8 1.409(8) . ?
C7 C6 1.434(7) . ?
C8 H8 0.9300 . ?
C8 C9 1.380(8) . ?
C9 H9 0.9300 . ?
C9 C10 1.387(7) . ?
O5A O5B 1.252(16) 9_666 ?
O5A O5B 1.252(15) 11_656 ?
O5A O5B 1.252(16) 10_566 ?
O5A O5B 1.252(16) 12_556 ?
C10 H10 0.9300 . ?
C6 H6 0.9300 . ?
C6 C5 1.346(9) . ?
C5 H5 0.9300 . ?
C5 C4 1.438(7) . ?
C4 C3 1.408(7) . ?
C3 H3 0.9300 . ?
C3 C2 1.366(8) . ?
C2 H2 0.9300 . ?
C2 C1 1.390(6) . ?
C1 H1 0.9300 . ?
N4 O4B 1.248(5) 2_655 ?
N4 O4B 1.248(5) . ?
N4 O4B 1.248(5) 3_565 ?
N4 O4B 1.248(5) 9_667 ?
N4 O4B 1.248(5) 11_657 ?
N4 O4B 1.248(5) 12_557 ?
N4 O4B 1.248(5) 4_665 ?
N4 O4B 1.248(5) 10_567 ?
O4B O4B 1.34(2) 12_557 ?
O4B O4B 1.488(16) 2_655 ?
O4B O4B 1.488(16) 3_565 ?
O5B O5B 1.24(2) 12_556 ?
O5B O5B 1.545(15) 3_565 ?
O5B O5B 1.545(15) 2_655 ?

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 Yb1 O1 75.09(7) . 3_565 ?
O1 Yb1 O1 75.09(7) 3_565 4_665 ?
O1 Yb1 O1 119.05(15) . 4_665 ?
O1 Yb1 O1 75.09(7) . 2_655 ?
O1 Yb1 O1 75.09(7) 4_665 2_655 ?
O1 Yb1 O1 119.04(15) 3_565 2_655 ?
O2 Yb1 O1 69.64(10) 3_565 3_565 ?
O2 Yb1 O1 78.21(10) 4_665 2_655 ?
O2 Yb1 O1 147.88(10) 2_655 3_565 ?
O2 Yb1 O1 78.21(10) . 3_565 ?
O2 Yb1 O1 147.88(10) 3_565 2_655 ?
O2 Yb1 O1 147.88(10) 4_665 . ?
O2 Yb1 O1 134.70(10) 4_665 3_565 ?
O2 Yb1 O1 78.21(10) 2_655 . ?
O2 Yb1 O1 69.64(10) 2_655 2_655 ?
O2 Yb1 O1 134.70(10) 3_565 . ?
O2 Yb1 O1 134.70(10) . 2_655 ?
O2 Yb1 O1 147.88(10) . 4_665 ?
O2 Yb1 O1 69.64(10) . . ?
O2 Yb1 O1 134.70(10) 2_655 4_665 ?
O2 Yb1 O1 78.21(10) 3_565 4_665 ?
O2 Yb1 O1 69.64(10) 4_665 4_665 ?
O2 Yb1 O2 121.06(15) 4_665 . ?
O2 Yb1 O2 75.99(7) 4_665 3_565 ?
O2 Yb1 O2 121.06(15) 2_655 3_565 ?
O2 Yb1 O2 75.99(7) 2_655 . ?
O2 Yb1 O2 75.99(7) 3_565 . ?
O2 Yb1 O2 75.99(7) 4_665 2_655 ?
N1 O1 Yb1 127.3(2) . . ?
N2 O2 Yb1 127.2(2) . . ?
O3B N3 O3B 94.0(15) . 12_556 ?
O3B N3 O3C 103.4(8) . . ?
O3B N3 O3C 103.4(8) 12_556 . ?
O3A N3 O3B 122.7(9) . . ?
O3A N3 O3B 122.7(9) . 12_556 ?
O3A N3 O3C 107.8(11) . . ?
O5A N5 O5A 180.0 9_666 . ?
O5A N5 O5B 119.7(7) . 3_565 ?
O5A N5 O5B 119.7(7) 9_666 10_566 ?
O5A N5 O5B 60.3(7) 9_666 . ?
O5A N5 O5B 119.7(7) . 2_655 ?
O5A N5 O5B 119.7(7) . . ?
O5A N5 O5B 60.3(7) . 12_556 ?
O5A N5 O5B 119.7(7) 9_666 12_556 ?
O5A N5 O5B 119.7(7) 9_666 9_666 ?
O5A N5 O5B 60.3(7) . 10_566 ?
O5A N5 O5B 60.3(7) . 9_666 ?
O5A N5 O5B 60.3(7) 9_666 3_565 ?
O5A N5 O5B 60.3(7) 9_666 2_655 ?
O5B N5 O5B 104.2(6) 10_566 . ?
O5B N5 O5B 75.8(6) 12_556 10_566 ?
O5B N5 O5B 59.3(14) 3_565 10_566 ?
O5B N5 O5B 180.0(9) 9_666 . ?
O5B N5 O5B 75.8(6) 9_666 10_566 ?
O5B N5 O5B 75.8(6) 3_565 . ?
O5B N5 O5B 180.0(9) 11_656 3_565 ?
O5B N5 O5B 59.3(14) 12_556 . ?
O5B N5 O5B 104.2(6) 4_665 10_566 ?
O5B N5 O5B 59.3(14) 11_656 2_655 ?
O5B N5 O5B 120.7(14) 11_656 10_566 ?
O5B N5 O5B 120.7(14) 3_565 2_655 ?
O5B N5 O5B 180.0(9) 2_655 10_566 ?
O5B N5 O5B 104.2(6) 12_556 3_565 ?
O5B N5 O5B 59.3(14) 4_665 9_666 ?
O5B N5 O5B 75.8(6) 4_665 3_565 ?
O5B N5 O5B 120.7(14) 4_665 . ?
O5B N5 O5B 120.7(14) 12_556 9_666 ?
O5B N5 O5B 104.2(6) 11_656 . ?
O5B N5 O5B 104.2(6) 12_556 2_655 ?
O5B N5 O5B 75.8(6) 2_655 . ?
O5B N5 O5B 75.8(6) 4_665 2_655 ?
O5B N5 O5B 104.2(6) 9_666 2_655 ?
O5B N5 O5B 104.2(6) 9_666 3_565 ?
O4B O4A N4 62.7(4) 9_667 . ?
O4B O4A N4 62.7(4) 12_557 . ?
O4B O4A N4 62.7(4) 10_567 . ?
O4B O4A N4 62.7(4) 11_657 . ?
O4B O4A O4B 77.8(4) 12_557 11_657 ?
O4B O4A O4B 125.3(9) 12_557 9_667 ?
O4B O4A O4B 77.8(4) 9_667 11_657 ?
O4B O4A O4B 77.8(4) 12_557 10_567 ?
O4B O4A O4B 77.8(4) 9_667 10_567 ?
O4B O4A O4B 125.3(9) 11_657 10_567 ?
O1 N1 C12 119.7(4) . . ?
O1 N1 C1 118.4(4) . . ?
C1 N1 C12 121.5(4) . . ?
O2 N2 C11 119.1(4) . . ?
O2 N2 C10 118.5(4) . . ?
C10 N2 C11 121.9(4) . . ?
N1 C12 C11 122.8(4) . . ?
N1 C12 C4 117.7(4) . . ?
C4 C12 C11 119.2(4) . . ?
N2 C11 C12 123.3(4) . . ?
N2 C11 C7 117.6(4) . . ?
C7 C11 C12 118.7(4) . . ?
C11 C7 C6 118.6(5) . . ?
C8 C7 C11 119.0(5) . . ?
C8 C7 C6 122.1(4) . . ?
C7 C8 H8 120.4 . . ?
C9 C8 C7 119.1(4) . . ?
C9 C8 H8 120.4 . . ?
C8 C9 H9 120.0 . . ?
C8 C9 C10 119.9(5) . . ?
C10 C9 H9 120.0 . . ?
N5 O5A O5B 60.8(4) . 12_556 ?
N5 O5A O5B 60.8(4) . 9_666 ?
N5 O5A O5B 60.8(4) . 10_566 ?
O5B O5A O5B 76.2(4) 9_666 10_566 ?
O5B O5A O5B 121.6(9) 9_666 12_556 ?
O5B O5A O5B 76.2(4) 12_556 10_566 ?
N2 C10 C9 120.5(5) . . ?
N2 C10 H10 119.8 . . ?
C9 C10 H10 119.8 . . ?
C7 C6 H6 119.4 . . ?
C5 C6 C7 121.2(4) . . ?
C5 C6 H6 119.4 . . ?
C6 C5 H5 119.6 . . ?
C6 C5 C4 120.8(4) . . ?
C4 C5 H5 119.6 . . ?
C12 C4 C5 118.7(5) . . ?
C12 C4 C3 119.3(4) . . ?
C3 C4 C5 121.9(4) . . ?
C4 C3 H3 120.1 . . ?
C2 C3 C4 119.8(4) . . ?
C2 C3 H3 120.1 . . ?
C3 C2 H2 120.2 . . ?
C3 C2 C1 119.6(5) . . ?
C1 C2 H2 120.2 . . ?
N1 C1 C2 120.6(4) . . ?
N1 C1 H1 119.7 . . ?
C2 C1 H1 119.7 . . ?
O4A N4 O4A 180.0 9_667 . ?
O4A N4 O4B 57.5(7) . 10_567 ?
O4A N4 O4B 57.5(7) 9_667 2_655 ?
O4A N4 O4B 122.5(7) . . ?
O4A N4 O4B 122.5(7) . 3_565 ?
O4A N4 O4B 122.5(7) . 2_655 ?
O4A N4 O4B 57.5(7) . 11_657 ?
O4A N4 O4B 122.5(7) 9_667 10_567 ?
O4A N4 O4B 122.5(7) 9_667 9_667 ?
O4A N4 O4B 57.5(7) 9_667 3_565 ?
O4A N4 O4B 57.5(7) . 9_667 ?
O4A N4 O4B 122.5(7) 9_667 11_657 ?
O4A N4 O4B 122.5(7) 9_667 12_557 ?
O4A N4 O4B 57.5(7) 9_667 . ?
O4A N4 O4B 57.5(7) 9_667 4_665 ?
O4A N4 O4B 122.5(7) . 4_665 ?
O4A N4 O4B 57.5(7) . 12_557 ?
O4B N4 O4B 73.2(7) 12_557 10_567 ?
O4B N4 O4B 114.9(14) 10_567 11_657 ?
O4B N4 O4B 106.8(7) 10_567 . ?
O4B N4 O4B 106.8(7) 4_665 10_567 ?
O4B N4 O4B 180.0(9) 9_667 . ?
O4B N4 O4B 180.0(9) 2_655 10_567 ?
O4B N4 O4B 106.8(7) 4_665 11_657 ?
O4B N4 O4B 106.8(7) 11_657 . ?
O4B N4 O4B 180(4) 12_557 4_665 ?
O4B N4 O4B 106.8(7) 9_667 2_655 ?
O4B N4 O4B 114.9(15) 4_665 . ?
O4B N4 O4B 106.8(7) 9_667 3_565 ?
O4B N4 O4B 73.2(7) 12_557 11_657 ?
O4B N4 O4B 106.8(7) 12_557 3_565 ?
O4B N4 O4B 65.1(14) 2_655 11_657 ?
O4B N4 O4B 73.2(7) 4_665 3_565 ?
O4B N4 O4B 180.0(9) 3_565 11_657 ?
O4B N4 O4B 114.9(14) 2_655 3_565 ?
O4B N4 O4B 73.2(7) 3_565 . ?
O4B N4 O4B 65.1(14) 10_567 3_565 ?
O4B N4 O4B 65.1(15) 12_557 . ?
O4B N4 O4B 106.8(7) 12_557 2_655 ?
O4B N4 O4B 73.2(7) 2_655 . ?
O4B N4 O4B 65.1(15) 9_667 4_665 ?
O4B N4 O4B 73.2(7) 9_667 10_567 ?
O4B N4 O4B 73.2(7) 9_667 11_657 ?
O4B N4 O4B 114.9(15) 9_667 12_557 ?
O4B N4 O4B 73.2(7) 4_665 2_655 ?
O4A O4B N4 59.9(5) 9_667 . ?
O4A O4B O4B 51.09(19) 9_667 3_565 ?
O4A O4B O4B 117.3(5) 9_667 12_557 ?
O4A O4B O4B 51.09(19) 9_667 2_655 ?
N4 O4B O4B 53.4(3) . 3_565 ?
N4 O4B O4B 57.5(7) . 12_557 ?
N4 O4B O4B 53.4(3) . 2_655 ?
O4B O4B O4B 90.000(18) 12_557 2_655 ?
O4B O4B O4B 90.00(3) 12_557 3_565 ?
O4B O4B O4B 89.999(18) 2_655 3_565 ?
N5 O5B O5B 52.1(3) . 3_565 ?
N5 O5B O5B 52.1(3) . 2_655 ?
O5A O5B N5 58.9(4) 9_666 . ?
O5A O5B O5B 51.89(19) 9_666 2_655 ?
O5A O5B O5B 51.89(19) 9_666 3_565 ?
O5B O5B N5 60.3(7) 12_556 . ?
O5B O5B O5B 89.997(6) 2_655 3_565 ?
O5B O5B O5B 89.997(17) 12_556 2_655 ?
O5B O5B O5B 89.996(9) 12_556 3_565 ?

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
Yb1 O1 N1 C12 93.7(4) . . . . ?
Yb1 O1 N1 C1 -93.4(4) . . . . ?
Yb1 O2 N2 C11 94.8(4) . . . . ?
Yb1 O2 N2 C10 -92.9(4) . . . . ?
O1 N1 C12 C11 -15.1(6) . . . . ?
O1 N1 C12 C4 158.1(4) . . . . ?
O1 N1 C1 C2 -166.3(4) . . . . ?
O2 N2 C11 C12 -16.6(6) . . . . ?
O2 N2 C11 C7 157.0(4) . . . . ?
O2 N2 C10 C9 -167.2(4) . . . . ?
O4A N4 O4B O4A 180.000(0) . . . 9_667 ?
O4A N4 O4B O4B 61.7(5) 9_667 . . 3_565 ?
O4A N4 O4B O4B 179.997(2) 9_667 . . 12_557 ?
O4A N4 O4B O4B -61.7(5) 9_667 . . 2_655 ?
O4A N4 O4B O4B -0.003(2) . . . 12_557 ?
O4A N4 O4B O4B -118.3(5) . . . 3_565 ?
O4A N4 O4B O4B 118.3(5) . . . 2_655 ?
N1 C12 C11 N2 -32.5(6) . . . . ?
N1 C12 C11 C7 154.0(4) . . . . ?
N1 C12 C4 C5 -163.6(4) . . . . ?
N1 C12 C4 C3 12.2(6) . . . . ?
N2 C11 C7 C8 14.2(6) . . . . ?
N2 C11 C7 C6 -160.2(4) . . . . ?
C12 N1 C1 C2 6.4(6) . . . . ?
C12 C11 C7 C8 -171.9(4) . . . . ?
C12 C11 C7 C6 13.7(6) . . . . ?
C12 C4 C3 C2 -2.2(7) . . . . ?
C11 N2 C10 C9 4.8(7) . . . . ?
C11 C12 C4 C5 9.8(6) . . . . ?
C11 C12 C4 C3 -174.4(4) . . . . ?
C11 C7 C8 C9 -3.8(7) . . . . ?
C11 C7 C6 C5 0.9(8) . . . . ?
C7 C8 C9 C10 -6.5(8) . . . . ?
C7 C6 C5 C4 -10.4(8) . . . . ?
C8 C7 C6 C5 -173.2(5) . . . . ?
C8 C9 C10 N2 6.2(8) . . . . ?
O5A N5 O5B O5A 180.000(1) . . . 9_666 ?
O5A N5 O5B O5B -116.3(5) . . . 2_655 ?
O5A N5 O5B O5B -63.7(5) 9_666 . . 3_565 ?
O5A N5 O5B O5B 0.001(1) . . . 12_556 ?
O5A N5 O5B O5B 116.3(5) . . . 3_565 ?
O5A N5 O5B O5B 63.7(5) 9_666 . . 2_655 ?
O5A N5 O5B O5B 180.001(1) 9_666 . . 12_556 ?
C10 N2 C11 C12 171.5(4) . . . . ?
C10 N2 C11 C7 -15.0(6) . . . . ?
C6 C7 C8 C9 170.3(5) . . . . ?
C6 C5 C4 C12 4.9(8) . . . . ?
C6 C5 C4 C3 -170.8(5) . . . . ?
C5 C4 C3 C2 173.5(5) . . . . ?
C4 C12 C11 N2 154.5(4) . . . . ?
C4 C12 C11 C7 -19.1(6) . . . . ?
C4 C3 C2 C1 -6.1(7) . . . . ?
C3 C2 C1 N1 4.2(7) . . . . ?
C1 N1 C12 C11 172.4(4) . . . . ?
C1 N1 C12 C4 -14.5(6) . . . . ?
O4B O4A N4 O4B 90.00(3) 9_667 . . 3_565 ?
O4B O4A N4 O4B -90.00(3) 12_557 . . 10_567 ?
O4B O4A N4 O4B 180.00(3) 10_567 . . 11_657 ?
O4B O4A N4 O4B 180.000(1) 12_557 . . 9_667 ?
O4B O4A N4 O4B 90.000(1) 11_657 . . 9_667 ?
O4B O4A N4 O4B 180.00(3) 11_657 . . 10_567 ?
O4B O4A N4 O4B -90.000(1) 10_567 . . 9_667 ?
O4B O4A N4 O4B 0.00(3) 10_567 . . 3_565 ?
O4B O4A N4 O4B 180.000(1) 9_667 . . 12_557 ?
O4B O4A N4 O4B 180.003(1) 9_667 . . . ?
O4B O4A N4 O4B -90.000(1) 11_657 . . 12_557 ?
O4B O4A N4 O4B 180.00(4) 10_567 . . 2_655 ?
O4B O4A N4 O4B 90.003(1) 10_567 . . . ?
O4B O4A N4 O4B 90.00(3) 9_667 . . 10_567 ?
O4B O4A N4 O4B 180.000(1) 12_557 . . 4_665 ?
O4B O4A N4 O4B -90.00(3) 12_557 . . 3_565 ?
O4B O4A N4 O4B 0.000(1) 9_667 . . 4_665 ?
O4B O4A N4 O4B 180.00(3) 11_657 . . 3_565 ?
O4B O4A N4 O4B 90.000(1) 11_657 . . 4_665 ?
O4B O4A N4 O4B 90.00(3) 12_557 . . 11_657 ?
O4B O4A N4 O4B -90.000(2) 10_567 . . 4_665 ?
O4B O4A N4 O4B 0.003(2) 12_557 . . . ?
O4B O4A N4 O4B 90.00(4) 12_557 . . 2_655 ?
O4B O4A N4 O4B -89.997(2) 11_657 . . . ?
O4B O4A N4 O4B -90.00(4) 9_667 . . 2_655 ?
O4B O4A N4 O4B 90.000(2) 10_567 . . 12_557 ?
O4B O4A N4 O4B 0.00(3) 11_657 . . 2_655 ?
O4B O4A N4 O4B -90.00(3) 9_667 . . 11_657 ?
O4B N4 O4B O4A 180.003(2) 12_557 . . 9_667 ?
O4B N4 O4B O4A -61.7(5) 3_565 . . 9_667 ?
O4B N4 O4B O4A -118.3(5) 10_567 . . 9_667 ?
O4B N4 O4B O4A 0.003(2) 4_665 . . 9_667 ?
O4B N4 O4B O4A 61.7(5) 2_655 . . 9_667 ?
O4B N4 O4B O4A 118.3(5) 11_657 . . 9_667 ?
O4B N4 O4B O4B 180.000(12) 10_567 . . 2_655 ?
O4B N4 O4B O4B 118.3(5) 12_557 . . 2_655 ?
O4B N4 O4B O4B -56.6(9) 10_567 . . 3_565 ?
O4B N4 O4B O4B 56.6(9) 11_657 . . 2_655 ?
O4B N4 O4B O4B -61.7(5) 4_665 . . 2_655 ?
O4B N4 O4B O4B 61.7(5) 4_665 . . 3_565 ?
O4B N4 O4B O4B -123.4(9) 3_565 . . 2_655 ?
O4B N4 O4B O4B 180.000(4) 4_665 . . 12_557 ?
O4B N4 O4B O4B -118.3(5) 12_557 . . 3_565 ?
O4B N4 O4B O4B 61.7(5) 10_567 . . 12_557 ?
O4B N4 O4B O4B 123.4(9) 2_655 . . 3_565 ?
O4B N4 O4B O4B 118.3(5) 3_565 . . 12_557 ?
O4B N4 O4B O4B 180.000(6) 11_657 . . 3_565 ?
O4B N4 O4B O4B -61.7(5) 11_657 . . 12_557 ?
O4B N4 O4B O4B -118.3(5) 2_655 . . 12_557 ?
O5B N5 O5A O5B 180.000(8) 2_655 . . 10_566 ?
O5B N5 O5A O5B 179.999(1) . . . 9_666 ?
O5B N5 O5A O5B 90.000(1) 11_656 . . 9_666 ?
O5B N5 O5A O5B 0.000(1) 4_665 . . 9_666 ?
O5B N5 O5A O5B 180.000(10) 3_565 . . 11_656 ?
O5B N5 O5A O5B -90.000(1) 3_565 . . 9_666 ?
O5B N5 O5A O5B -90.000(9) 9_666 . . 11_656 ?
O5B N5 O5A O5B 180.000(1) 12_556 . . 9_666 ?
O5B N5 O5A O5B 180.000(2) 9_666 . . 12_556 ?
O5B N5 O5A O5B -90.000(2) 2_655 . . 12_556 ?
O5B N5 O5A O5B 180.000(9) 10_566 . . 11_656 ?
O5B N5 O5A O5B 90.000(1) 10_566 . . 12_556 ?
O5B N5 O5A O5B -90.000(9) 4_665 . . 11_656 ?
O5B N5 O5A O5B -90.001(8) . . . 10_566 ?
O5B N5 O5A O5B -90.000(1) 10_566 . . 9_666 ?
O5B N5 O5A O5B 90.000(10) 12_556 . . 11_656 ?
O5B N5 O5A O5B 180.000(1) 4_665 . . 12_556 ?
O5B N5 O5A O5B -0.001(2) . . . 12_556 ?
O5B N5 O5A O5B -90.000(1) 11_656 . . 12_556 ?
O5B N5 O5A O5B -90.000(9) 12_556 . . 10_566 ?
O5B N5 O5A O5B 0.000(9) 2_655 . . 11_656 ?
O5B N5 O5A O5B 90.000(9) 9_666 . . 10_566 ?
O5B N5 O5A O5B 89.999(9) . . . 11_656 ?
O5B N5 O5A O5B 180.000(9) 11_656 . . 10_566 ?
O5B N5 O5A O5B 0.000(9) 3_565 . . 10_566 ?
O5B N5 O5A O5B 90.000(1) 2_655 . . 9_666 ?
O5B N5 O5A O5B 90.000(1) 3_565 . . 12_556 ?
O5B N5 O5A O5B 90.000(9) 4_665 . . 10_566 ?
O5B N5 O5B O5A 179.999(1) 12_556 . . 9_666 ?
O5B N5 O5B O5A -63.7(5) 2_655 . . 9_666 ?
O5B N5 O5B O5A 63.7(5) 3_565 . . 9_666 ?
O5B N5 O5B O5A -0.001(1) 4_665 . . 9_666 ?
O5B N5 O5B O5A -116.3(5) 11_656 . . 9_666 ?
O5B N5 O5B O5A 116.3(5) 10_566 . . 9_666 ?
O5B N5 O5B O5B 180.000(2) 10_566 . . 2_655 ?
O5B N5 O5B O5B -63.7(5) 10_566 . . 12_556 ?
O5B N5 O5B O5B 127.3(10) 3_565 . . 2_655 ?
O5B N5 O5B O5B -116.3(5) 3_565 . . 12_556 ?
O5B N5 O5B O5B -52.7(10) 11_656 . . 2_655 ?
O5B N5 O5B O5B 116.3(5) 12_556 . . 3_565 ?
O5B N5 O5B O5B 52.7(10) 10_566 . . 3_565 ?
O5B N5 O5B O5B 180.000(4) 11_656 . . 3_565 ?
O5B N5 O5B O5B 116.3(5) 2_655 . . 12_556 ?
O5B N5 O5B O5B 180.000(1) 4_665 . . 12_556 ?
O5B N5 O5B O5B -63.7(5) 4_665 . . 3_565 ?
O5B N5 O5B O5B 63.7(5) 11_656 . . 12_556 ?
O5B N5 O5B O5B -127.3(10) 2_655 . . 3_565 ?
O5B N5 O5B O5B -116.3(5) 12_556 . . 2_655 ?
O5B N5 O5B O5B 63.7(5) 4_665 . . 2_655 ?

_platon_squeeze_details          ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.500 0.500 218 72 ' '
2 0.000 0.500 0.000 218 72 ' '
3 0.000 0.500 0.250 17 -1 ' '
4 0.000 0.500 0.750 17 -1 ' '
5 0.500 1.000 0.500 218 72 ' '
6 0.500 1.000 0.000 218 72 ' '
7 0.500 0.000 0.250 17 -1 ' '
8 0.500 0.000 0.750 17 -1 ' '

_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: methanol'
_chemical_properties_physical    
'easy loss of crystallization solvent (methanol)'
_exptl_crystal_preparation       'Magnetic properties'
####################################################################### 
# 
# 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_gh208_er_dioxphen_0m_sq
_database_code_depnum_ccdc_archive 'CCDC 1965558'
loop_
_audit_author_name
_audit_author_address
'Gabriela Handzlik'
;Jagiellonian University
Poland
;
_audit_update_record             
;
2020-08-10 deposited with the CCDC.	2020-08-12 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT975_gh208_er_dioxphen_0m_sq 
;
PROBLEM: Check Calcd Resid. Dens.  0.94A   From O4B             1.60 eA-3
RESPONSE: This alert is a result of disorder regarding nitrate anion.
;
# Added during the CSD deposition process: Monday 10 August 2020 03:11 PM
# end Validation Reply Form

_audit_creation_date             2020-08-06
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C48 H32 Er N8 O8, 3(N O3)'
_chemical_formula_sum            'C48 H32 Er N11 O17'
_chemical_formula_weight         1202.10
_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'
Er Er -0.2586 4.9576 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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      tetragonal
_space_group_IT_number           87
_space_group_name_H-M_alt        'I 4/m'
_space_group_name_Hall           '-I 4'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x, z'
'y, -x, z'
'-x, -y, z'
'x+1/2, y+1/2, z+1/2'
'-y+1/2, x+1/2, z+1/2'
'y+1/2, -x+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'-x, -y, -z'
'y, -x, -z'
'-y, x, -z'
'x, y, -z'
'-x+1/2, -y+1/2, -z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'-y+1/2, x+1/2, -z+1/2'
'x+1/2, y+1/2, -z+1/2'

_cell_length_a                   15.2889(14)
_cell_length_b                   15.2889(14)
_cell_length_c                   22.186(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5185.9(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9864
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      26.03
_cell_measurement_theta_min      3.06
_shelx_estimated_absorpt_T_max   0.835
_shelx_estimated_absorpt_T_min   0.749
_exptl_absorpt_coefficient_mu    1.700
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.5774
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.540
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2404
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0424
_diffrn_reflns_av_unetI/netI     0.0195
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            27713
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.055
_diffrn_reflns_theta_min         2.664
_diffrn_ambient_temperature      120.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker D8QuestEco Photon50'
_diffrn_measurement_method       ?
_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                2441
_reflns_number_total             2628
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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       'Bruker Instrument Service vV6.2.3'
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         2.716
_refine_diff_density_min         -3.520
_refine_diff_density_rms         0.214
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.191
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     190
_refine_ls_number_reflns         2628
_refine_ls_number_restraints     41
_refine_ls_R_factor_all          0.0650
_refine_ls_R_factor_gt           0.0607
_refine_ls_restrained_S_all      1.190
_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)+(0.1057P)²+84.7101P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1849
_refine_ls_wR_factor_ref         0.1913
_refine_special_details          SQUEEZE
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 O4A-N4
 1.25 with sigma of 0.005
 O4B-N4
 1.25 with sigma of 0.005
 N3-O3A
 1.25 with sigma of 0.005
 N3-O3B
 1.25 with sigma of 0.005
 O5B-N5
 1.25 with sigma of 0.005
 O5A-N5
 1.25 with sigma of 0.005
 N3-O3C
 1.25 with sigma of 0.005
 O4B-O4A
 2.16 with sigma of 0.005
 O3B-O3A
 2.16 with sigma of 0.005
 O5B-O5A
 2.16 with sigma of 0.005
 O3C-O3A
 2.16 with sigma of 0.005
3. Uiso/Uaniso restraints and constraints
Uanis(N4) \\sim Ueq: with sigma of 0.04 and sigma for terminal atoms of 0.08
Uanis(N3) \\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.04
Uanis(O3B) \\sim Ueq: with sigma of 0.04 and sigma for terminal atoms of 0.08
Uanis(N5) \\sim Ueq: with sigma of 0.04 and sigma for terminal atoms of 0.08
Uanis(O5B) \\sim Ueq: with sigma of 0.04 and sigma for terminal atoms of 0.08
4. Others
 Fixed Sof: O4A(0.125) O3B(0.5) O5A(0.125) O5B(0.25) O4B(0.25)
 Fixed Uiso: O4B(0.1) O3C(0.1)
5.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C2(H2), C1(H1), C5(H5), C6(H6), C8(H8), C9(H9), C10(H10)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
Er1 Er 0.500000 0.500000 0.25881(3) 0.0207(3) Uani 1 4 d S T P . .
O4A O 0.500000 0.500000 0.0558(2) 0.021(4) Uani 0.5 4 d DS T P . .
O2 O 0.5962(3) 0.4102(3) 0.3094(2) 0.0261(10) Uani 1 1 d . . . . .
O1 O 0.6298(3) 0.4883(3) 0.2066(2) 0.0273(11) Uani 1 1 d . . . . .
O3A O 0.7431(8) 0.3145(12) 0.500000 0.145(8) Uiso 1 2 d DS T P A .
C3 C 0.7790(6) 0.2897(6) 0.1417(5) 0.046(2) Uani 1 1 d . . . . .
H3 H 0.818845 0.249954 0.123580 0.056 Uiso 1 1 calc R . . . .
N1 N 0.6703(4) 0.4135(4) 0.1902(3) 0.0311(14) Uani 1 1 d . . . . .
N2 N 0.6793(4) 0.4300(4) 0.3250(3) 0.0331(14) Uani 1 1 d . . . . .
C11 C 0.7459(5) 0.4032(5) 0.2879(4) 0.0312(16) Uani 1 1 d . . . . .
C12 C 0.7339(5) 0.3787(5) 0.2264(4) 0.0349(17) Uani 1 1 d . . . . .
C4 C 0.7954(5) 0.3207(5) 0.1991(4) 0.0379(19) Uani 1 1 d . . . . .
C2 C 0.7049(6) 0.3158(6) 0.1100(4) 0.043(2) Uani 1 1 d . . . . .
H2 H 0.690402 0.290005 0.072299 0.051 Uiso 1 1 calc R . . . .
C1 C 0.6527(6) 0.3807(6) 0.1350(4) 0.0384(18) Uani 1 1 d . . . . .
H1 H 0.603971 0.402381 0.112934 0.046 Uiso 1 1 calc R . . . .
C5 C 0.8739(6) 0.3020(7) 0.2305(5) 0.050(2) Uani 1 1 d . . . . .
H5 H 0.913426 0.260094 0.214410 0.061 Uiso 1 1 calc R . . . .
C6 C 0.8936(6) 0.3427(6) 0.2831(5) 0.049(2) Uani 1 1 d . . . . .
H6 H 0.950644 0.336651 0.299572 0.059 Uiso 1 1 calc R . . . .
C7 C 0.8307(5) 0.3943(5) 0.3142(5) 0.042(2) Uani 1 1 d . . . . .
C8 C 0.8449(6) 0.4292(7) 0.3714(5) 0.051(2) Uani 1 1 d . . . . .
H8 H 0.901453 0.426373 0.388996 0.062 Uiso 1 1 calc R . . . .
C9 C 0.7774(7) 0.4677(7) 0.4025(5) 0.053(2) Uani 1 1 d . . . . .
H9 H 0.788361 0.497166 0.439380 0.064 Uiso 1 1 calc R . . . .
C10 C 0.6936(6) 0.4632(6) 0.3798(4) 0.0410(19) Uani 1 1 d . . . . .
H10 H 0.645892 0.483874 0.403262 0.049 Uiso 1 1 calc R . . . .
O3B O 0.6143(10) 0.3268(13) 0.4612(8) 0.104(7) Uani 0.5 1 d D U . A 1
N3 N 0.6639(8) 0.2938(8) 0.500000 0.095(6) Uani 1 2 d DS TU P . .
O5A O 0.500000 0.500000 0.4440(2) 0.024(4) Uani 0.5 4 d DS T P B 2
N5 N 0.500000 0.500000 0.500000 0.078(9) Uani 1 8 d DS TU P B 2
N4 N 0.500000 0.500000 0.000000 0.16(2) Uani 1 8 d DS TU P . .
O5B O 0.540(3) 0.442(2) 0.5284(6) 0.14(2) Uani 0.25 1 d D U . B 2
O4B O 0.5651(14) 0.526(3) -0.0288(5) 0.100 Uiso 0.25 1 d D . . . .
O3C O 0.6448(10) 0.2136(9) 0.500000 0.100 Uiso 1 2 d DS T P A .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Er1 O2 2.303(5) . ?
Er1 O2 2.303(5) 3_565 ?
Er1 O2 2.303(5) 2_655 ?
Er1 O2 2.303(5) 4_665 ?
Er1 O1 2.304(5) . ?
Er1 O1 2.304(5) 2_655 ?
Er1 O1 2.304(5) 4_665 ?
Er1 O1 2.304(5) 3_565 ?
O4A N4 1.238(5) . ?
O4A O4B 1.227(16) 11_655 ?
O4A O4B 1.227(16) 10_565 ?
O4A O4B 1.227(16) 12 ?
O4A O4B 1.227(16) 9_665 ?
O2 N2 1.350(8) . ?
O1 N1 1.351(8) . ?
O3A N3 1.253(5) . ?
C3 H3 0.9500 . ?
C3 C4 1.383(14) . ?
C3 C2 1.392(14) . ?
N1 C12 1.370(11) . ?
N1 C1 1.350(11) . ?
N2 C11 1.373(11) . ?
N2 C10 1.337(11) . ?
C11 C12 1.425(13) . ?
C11 C7 1.429(11) . ?
C12 C4 1.427(11) . ?
C4 C5 1.416(14) . ?
C2 H2 0.9500 . ?
C2 C1 1.389(12) . ?
C1 H1 0.9500 . ?
C5 H5 0.9500 . ?
C5 C6 1.358(16) . ?
C6 H6 0.9500 . ?
C6 C7 1.421(13) . ?
C7 C8 1.394(15) . ?
C8 H8 0.9500 . ?
C8 C9 1.373(15) . ?
C9 H9 0.9500 . ?
C9 C10 1.377(13) . ?
C10 H10 0.9500 . ?
O3B O3B 1.72(4) 12_556 ?
O3B N3 1.253(5) . ?
N3 O3C 1.260(5) . ?
O5A N5 1.242(5) . ?
O5A O5B 1.241(16) 12_556 ?
O5A O5B 1.241(17) 11_656 ?
O5A O5B 1.241(16) 9_666 ?
O5A O5B 1.241(16) 10_566 ?
N5 O5B 1.249(5) . ?
N5 O5B 1.249(5) 3_565 ?
N5 O5B 1.249(5) 9_666 ?
N5 O5B 1.249(5) 10_566 ?
N5 O5B 1.249(5) 11_656 ?
N5 O5B 1.249(5) 2_655 ?
N5 O5B 1.249(5) 12_556 ?
N5 O5B 1.249(5) 4_665 ?
N4 O4B 1.247(5) 12 ?
N4 O4B 1.247(5) 9_665 ?
N4 O4B 1.247(5) . ?
N4 O4B 1.247(5) 4_665 ?
N4 O4B 1.247(5) 10_565 ?
N4 O4B 1.247(5) 11_655 ?
N4 O4B 1.247(5) 3_565 ?
N4 O4B 1.247(5) 2_655 ?
O5B O5B 1.26(2) 12_556 ?
O5B O5B 1.525(16) 2_655 ?
O5B O5B 1.525(16) 3_565 ?
O4B O4B 1.28(2) 12 ?
O4B O4B 1.515(15) 3_565 ?
O4B O4B 1.515(15) 2_655 ?

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
O2 Er1 O2 76.27(11) . 2_655 ?
O2 Er1 O2 76.27(11) 2_655 4_665 ?
O2 Er1 O2 121.7(3) . 4_665 ?
O2 Er1 O2 76.27(11) . 3_565 ?
O2 Er1 O2 121.7(3) 2_655 3_565 ?
O2 Er1 O2 76.27(11) 3_565 4_665 ?
O2 Er1 O1 69.42(18) 3_565 3_565 ?
O2 Er1 O1 77.37(18) 4_665 2_655 ?
O2 Er1 O1 135.09(18) . 2_655 ?
O2 Er1 O1 147.24(18) . 4_665 ?
O2 Er1 O1 147.24(18) 2_655 3_565 ?
O2 Er1 O1 77.37(18) 3_565 4_665 ?
O2 Er1 O1 135.09(18) 4_665 3_565 ?
O2 Er1 O1 69.42(18) . . ?
O2 Er1 O1 135.09(18) 2_655 4_665 ?
O2 Er1 O1 77.37(18) 2_655 . ?
O2 Er1 O1 69.42(18) 4_665 4_665 ?
O2 Er1 O1 135.08(18) 3_565 . ?
O2 Er1 O1 69.42(18) 2_655 2_655 ?
O2 Er1 O1 147.24(18) 4_665 . ?
O2 Er1 O1 77.37(18) . 3_565 ?
O2 Er1 O1 147.24(18) 3_565 2_655 ?
O1 Er1 O1 119.7(3) . 4_665 ?
O1 Er1 O1 75.38(11) . 3_565 ?
O1 Er1 O1 119.7(3) 3_565 2_655 ?
O1 Er1 O1 75.38(12) 3_565 4_665 ?
O1 Er1 O1 75.38(11) . 2_655 ?
O1 Er1 O1 75.38(11) 4_665 2_655 ?
O4B O4A N4 60.8(5) 10_565 . ?
O4B O4A N4 60.8(5) 11_655 . ?
O4B O4A N4 60.8(5) 12 . ?
O4B O4A N4 60.8(5) 9_665 . ?
O4B O4A O4B 121.6(9) 10_565 11_655 ?
O4B O4A O4B 76.2(4) 10_565 12 ?
O4B O4A O4B 76.2(4) 9_665 11_655 ?
O4B O4A O4B 76.2(4) 12 11_655 ?
O4B O4A O4B 76.2(4) 9_665 10_565 ?
O4B O4A O4B 121.6(9) 9_665 12 ?
N2 O2 Er1 126.3(4) . . ?
N1 O1 Er1 126.6(4) . . ?
C4 C3 H3 119.5 . . ?
C4 C3 C2 121.0(8) . . ?
C2 C3 H3 119.5 . . ?
O1 N1 C12 119.7(7) . . ?
C1 N1 O1 117.9(6) . . ?
C1 N1 C12 122.0(7) . . ?
O2 N2 C11 118.6(7) . . ?
C10 N2 O2 118.2(7) . . ?
C10 N2 C11 122.5(7) . . ?
N2 C11 C12 123.8(7) . . ?
N2 C11 C7 117.2(8) . . ?
C12 C11 C7 118.9(7) . . ?
N1 C12 C11 123.4(7) . . ?
N1 C12 C4 117.4(8) . . ?
C11 C12 C4 119.0(8) . . ?
C3 C4 C12 119.0(8) . . ?
C3 C4 C5 122.5(8) . . ?
C5 C4 C12 118.4(9) . . ?
C3 C2 H2 121.0 . . ?
C1 C2 C3 118.1(8) . . ?
C1 C2 H2 121.0 . . ?
N1 C1 C2 120.8(8) . . ?
N1 C1 H1 119.6 . . ?
C2 C1 H1 119.6 . . ?
C4 C5 H5 119.4 . . ?
C6 C5 C4 121.2(9) . . ?
C6 C5 H5 119.4 . . ?
C5 C6 H6 119.3 . . ?
C5 C6 C7 121.4(9) . . ?
C7 C6 H6 119.3 . . ?
C6 C7 C11 117.9(9) . . ?
C8 C7 C11 118.5(8) . . ?
C8 C7 C6 123.3(8) . . ?
C7 C8 H8 119.9 . . ?
C9 C8 C7 120.3(8) . . ?
C9 C8 H8 119.9 . . ?
C8 C9 H9 120.2 . . ?
C8 C9 C10 119.7(10) . . ?
C10 C9 H9 120.2 . . ?
N2 C10 C9 120.2(9) . . ?
N2 C10 H10 119.9 . . ?
C9 C10 H10 119.9 . . ?
N3 O3B O3B 46.6(11) . 12_556 ?
O3A N3 O3B 118.9(7) . 12_556 ?
O3A N3 O3B 118.9(7) . . ?
O3A N3 O3C 118.1(7) . . ?
O3B N3 O3B 87(2) . 12_556 ?
O3B N3 O3C 104.6(10) . . ?
O3B N3 O3C 104.6(10) 12_556 . ?
O5B O5A N5 60.4(5) 9_666 . ?
O5B O5A N5 60.4(5) 10_566 . ?
O5B O5A N5 60.4(5) 11_656 . ?
O5B O5A N5 60.4(5) 12_556 . ?
O5B O5A O5B 75.9(4) 11_656 9_666 ?
O5B O5A O5B 120.8(9) 11_656 10_566 ?
O5B O5A O5B 75.9(4) 10_566 9_666 ?
O5A N5 O5B 120.3(7) . . ?
O5A N5 O5B 120.3(7) 9_666 9_666 ?
O5A N5 O5B 120.3(7) . 3_565 ?
O5A N5 O5B 59.7(7) 9_666 . ?
O5A N5 O5B 59.7(7) 9_666 2_655 ?
O5A N5 O5B 59.7(7) . 10_566 ?
O5A N5 O5B 59.7(7) 9_666 3_565 ?
O5A N5 O5B 120.3(7) 9_666 10_566 ?
O5A N5 O5B 120.3(7) . 2_655 ?
O5A N5 O5B 59.7(7) . 9_666 ?
O5B N5 O5B 75.3(7) . 2_655 ?
O5B N5 O5B 179.998(16) . 9_666 ?
O5B N5 O5B 104.7(7) . 10_566 ?
O5B N5 O5B 75.3(6) 11_656 9_666 ?
O5B N5 O5B 119.5(14) 12_556 9_666 ?
O5B N5 O5B 60.5(14) 10_566 3_565 ?
O5B N5 O5B 180(4) 10_566 2_655 ?
O5B N5 O5B 119.5(14) 2_655 3_565 ?
O5B N5 O5B 75.3(7) 10_566 9_666 ?
O5B N5 O5B 104.7(7) 12_556 3_565 ?
O5B N5 O5B 60.5(14) 4_665 9_666 ?
O5B N5 O5B 75.3(7) 4_665 3_565 ?
O5B N5 O5B 104.7(7) 3_565 9_666 ?
O5B N5 O5B 75.3(7) . 3_565 ?
O5B N5 O5B 104.7(7) 2_655 9_666 ?
O4A N4 O4A 180.0 . 9_665 ?
O4A N4 O4B 59.2(7) . 9_665 ?
O4A N4 O4B 120.8(7) . 2_655 ?
O4A N4 O4B 59.2(7) . 12 ?
O4A N4 O4B 59.2(7) . 10_565 ?
O4A N4 O4B 120.8(7) 9_665 12 ?
O4A N4 O4B 120.8(7) . . ?
O4A N4 O4B 120.8(7) . 4_665 ?
O4A N4 O4B 120.8(7) 9_665 9_665 ?
O4A N4 O4B 59.2(7) 9_665 4_665 ?
O4A N4 O4B 120.8(7) 9_665 10_565 ?
O4A N4 O4B 59.2(7) . 11_655 ?
O4A N4 O4B 59.2(7) 9_665 2_655 ?
O4A N4 O4B 120.8(7) . 3_565 ?
O4A N4 O4B 59.2(7) 9_665 . ?
O4A N4 O4B 59.2(7) 9_665 3_565 ?
O4A N4 O4B 120.8(7) 9_665 11_655 ?
O4B N4 O4B 118.4(14) 12 9_665 ?
O4B N4 O4B 105.2(6) 9_665 2_655 ?
O4B N4 O4B 105.2(6) 12 2_655 ?
O4B N4 O4B 74.8(6) 11_655 9_665 ?
O4B N4 O4B 61.6(14) 12 . ?
O4B N4 O4B 105.2(6) 3_565 9_665 ?
O4B N4 O4B 61.6(14) 11_655 2_655 ?
O4B N4 O4B 180(3) 12 4_665 ?
O4B N4 O4B 180.0(12) 11_655 3_565 ?
O4B N4 O4B 74.8(6) 3_565 . ?
O4B N4 O4B 105.2(6) 11_655 . ?
O4B N4 O4B 74.8(6) 12 10_565 ?
O4B N4 O4B 74.8(6) 4_665 2_655 ?
O4B N4 O4B 105.2(6) 4_665 10_565 ?
O4B N4 O4B 118.4(14) 3_565 2_655 ?
O4B N4 O4B 118.4(14) 11_655 10_565 ?
O4B N4 O4B 180.0(12) 10_565 2_655 ?
O4B N4 O4B 61.6(14) 3_565 10_565 ?
O4B N4 O4B 180.0 9_665 . ?
O4B N4 O4B 74.8(6) 9_665 10_565 ?
O4B N4 O4B 118.4(14) 4_665 . ?
O4B N4 O4B 105.2(6) 12 3_565 ?
O4B N4 O4B 74.8(6) 2_655 . ?
O4B N4 O4B 74.8(6) 4_665 3_565 ?
O4B N4 O4B 105.2(6) 10_565 . ?
O4B N4 O4B 74.8(6) 12 11_655 ?
O4B N4 O4B 105.2(6) 4_665 11_655 ?
O4B N4 O4B 61.6(14) 4_665 9_665 ?
O5A O5B N5 59.9(5) 9_666 . ?
O5A O5B O5B 52.1(2) 9_666 2_655 ?
O5A O5B O5B 52.1(2) 9_666 3_565 ?
N5 O5B O5B 52.4(3) . 3_565 ?
N5 O5B O5B 52.4(3) . 2_655 ?
O5B O5B O5B 90.001(9) 2_655 3_565 ?
O5B O5B O5B 89.999(2) 12_556 3_565 ?
O5B O5B O5B 90.000(5) 12_556 2_655 ?
O4A O4B N4 60.0(5) 9_665 . ?
O4A O4B O4B 119.2(5) 9_665 12 ?
O4A O4B O4B 51.9(2) 9_665 3_565 ?
O4A O4B O4B 51.9(2) 9_665 2_655 ?
N4 O4B O4B 59.2(7) . 12 ?
N4 O4B O4B 52.6(3) . 3_565 ?
N4 O4B O4B 52.6(3) . 2_655 ?
O4B O4B O4B 89.999(2) 2_655 3_565 ?
O4B O4B O4B 90.000(5) 12 3_565 ?
O4B O4B O4B 90.001(6) 12 2_655 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Er1 O2 N2 C11 -96.2(7) . . . . ?
Er1 O2 N2 C10 93.4(8) . . . . ?
Er1 O1 N1 C12 -94.2(7) . . . . ?
Er1 O1 N1 C1 92.7(7) . . . . ?
O4A N4 O4B O4A 180.000(2) . . . 9_665 ?
O4A N4 O4B O4B 180.001(1) 9_665 . . 12 ?
O4A N4 O4B O4B -117.1(5) . . . 2_655 ?
O4A N4 O4B O4B 0.001(1) . . . 12 ?
O4A N4 O4B O4B -62.9(5) 9_665 . . 3_565 ?
O4A N4 O4B O4B 62.9(5) 9_665 . . 2_655 ?
O4A N4 O4B O4B 117.1(5) . . . 3_565 ?
O2 N2 C11 C12 18.8(11) . . . . ?
O2 N2 C11 C7 -156.9(7) . . . . ?
O2 N2 C10 C9 166.7(8) . . . . ?
O1 N1 C12 C11 16.5(11) . . . . ?
O1 N1 C12 C4 -158.0(7) . . . . ?
O1 N1 C1 C2 166.0(8) . . . . ?
C3 C4 C5 C6 170.8(10) . . . . ?
C3 C2 C1 N1 -4.1(14) . . . . ?
N1 C12 C4 C3 -11.9(12) . . . . ?
N1 C12 C4 C5 163.8(8) . . . . ?
N2 C11 C12 N1 30.6(12) . . . . ?
N2 C11 C12 C4 -155.0(7) . . . . ?
N2 C11 C7 C6 161.2(8) . . . . ?
N2 C11 C7 C8 -12.6(12) . . . . ?
C11 N2 C10 C9 -3.4(13) . . . . ?
C11 C12 C4 C3 173.3(8) . . . . ?
C11 C12 C4 C5 -10.9(12) . . . . ?
C11 C7 C8 C9 2.8(14) . . . . ?
C12 N1 C1 C2 -6.9(13) . . . . ?
C12 C11 C7 C6 -14.7(12) . . . . ?
C12 C11 C7 C8 171.5(8) . . . . ?
C12 C4 C5 C6 -4.7(14) . . . . ?
C4 C3 C2 C1 6.6(14) . . . . ?
C4 C5 C6 C7 10.8(16) . . . . ?
C2 C3 C4 C12 1.5(13) . . . . ?
C2 C3 C4 C5 -174.0(9) . . . . ?
C1 N1 C12 C11 -170.7(8) . . . . ?
C1 N1 C12 C4 14.8(11) . . . . ?
C5 C6 C7 C11 -0.9(14) . . . . ?
C5 C6 C7 C8 172.6(10) . . . . ?
C6 C7 C8 C9 -170.6(10) . . . . ?
C7 C11 C12 N1 -153.8(7) . . . . ?
C7 C11 C12 C4 20.6(11) . . . . ?
C7 C8 C9 C10 7.1(16) . . . . ?
C8 C9 C10 N2 -7.1(15) . . . . ?
C10 N2 C11 C12 -171.2(8) . . . . ?
C10 N2 C11 C7 13.2(11) . . . . ?
O3B O3B N3 O3A -121.5(14) 12_556 . . . ?
O3B O3B N3 O3C 104.2(9) 12_556 . . . ?
O5A N5 O5B O5A 180.00(2) . . . 9_666 ?
O5A N5 O5B O5B -63.3(5) 9_666 . . 2_655 ?
O5A N5 O5B O5B -116.7(5) . . . 3_565 ?
O5A N5 O5B O5B 116.7(5) . . . 2_655 ?
O5A N5 O5B O5B 0.000(12) . . . 12_556 ?
O5A N5 O5B O5B 180.000(14) 9_666 . . 12_556 ?
O5A N5 O5B O5B 63.3(5) 9_666 . . 3_565 ?
O5B O5A N5 O5B -90.000(12) 11_656 . . . ?
O5B O5A N5 O5B 0.000(1) 11_656 . . 2_655 ?
O5B O5A N5 O5B 180.000(13) 12_556 . . 9_666 ?
O5B O5A N5 O5B 0.000(17) 9_666 . . 4_665 ?
O5B O5A N5 O5B 90.000(14) 11_656 . . 9_666 ?
O5B O5A N5 O5B 180.000(16) 12_556 . . 4_665 ?
O5B O5A N5 O5B 90.000(1) 9_666 . . 10_566 ?
O5B O5A N5 O5B 180.000(1) 11_656 . . 3_565 ?
O5B O5A N5 O5B 90.000(17) 11_656 . . 4_665 ?
O5B O5A N5 O5B 180.000(1) 10_566 . . 2_655 ?
O5B O5A N5 O5B 180.000(12) 9_666 . . . ?
O5B O5A N5 O5B 0.000(13) 12_556 . . . ?
O5B O5A N5 O5B -90.000(1) 9_666 . . 2_655 ?
O5B O5A N5 O5B -90.000(1) 12_556 . . 3_565 ?
O5B O5A N5 O5B -90.000(1) 12_556 . . 10_566 ?
O5B O5A N5 O5B 180.000(1) 10_566 . . 11_656 ?
O5B O5A N5 O5B 180.000(10) 9_666 . . 12_556 ?
O5B O5A N5 O5B -90.000(1) 9_666 . . 11_656 ?
O5B O5A N5 O5B 90.000(13) 10_566 . . . ?
O5B O5A N5 O5B 0.000(1) 10_566 . . 3_565 ?
O5B O5A N5 O5B 180.000(1) 11_656 . . 10_566 ?
O5B O5A N5 O5B 90.000(1) 9_666 . . 3_565 ?
O5B O5A N5 O5B 90.000(1) 12_556 . . 2_655 ?
O5B O5A N5 O5B 90.000(1) 12_556 . . 11_656 ?
O5B O5A N5 O5B -90.000(9) 11_656 . . 12_556 ?
O5B O5A N5 O5B -90.000(13) 10_566 . . 9_666 ?
O5B O5A N5 O5B 90.000(10) 10_566 . . 12_556 ?
O5B O5A N5 O5B -90.000(17) 10_566 . . 4_665 ?
O5B N5 O5B O5A -116.7(5) 10_566 . . 9_666 ?
O5B N5 O5B O5A -63.3(5) 3_565 . . 9_666 ?
O5B N5 O5B O5A 0.000(3) 4_665 . . 9_666 ?
O5B N5 O5B O5A 63.3(5) 2_655 . . 9_666 ?
O5B N5 O5B O5A 180.000(2) 12_556 . . 9_666 ?
O5B N5 O5B O5A 116.7(5) 11_656 . . 9_666 ?
O5B N5 O5B O5B 116.7(5) 12_556 . . 2_655 ?
O5B N5 O5B O5B -63.3(5) 11_656 . . 12_556 ?
O5B N5 O5B O5B 63.3(5) 4_665 . . 3_565 ?
O5B N5 O5B O5B -126.5(10) 3_565 . . 2_655 ?
O5B N5 O5B O5B 180.000(4) 10_566 . . 2_655 ?
O5B N5 O5B O5B 126.5(10) 2_655 . . 3_565 ?
O5B N5 O5B O5B -63.3(5) 4_665 . . 2_655 ?
O5B N5 O5B O5B 63.3(5) 10_566 . . 12_556 ?
O5B N5 O5B O5B -53.5(10) 10_566 . . 3_565 ?
O5B N5 O5B O5B -116.7(5) 2_655 . . 12_556 ?
O5B N5 O5B O5B -116.7(5) 12_556 . . 3_565 ?
O5B N5 O5B O5B 180.00(3) 4_665 . . 12_556 ?
O5B N5 O5B O5B 180.000(7) 11_656 . . 3_565 ?
O5B N5 O5B O5B 116.7(5) 3_565 . . 12_556 ?
O5B N5 O5B O5B 53.5(10) 11_656 . . 2_655 ?
O4B O4A N4 O4B 180.000(2) 9_665 . . 12 ?
O4B O4A N4 O4B 90.000(2) 12 . . 3_565 ?
O4B O4A N4 O4B -90.000(5) 12 . . 11_655 ?
O4B O4A N4 O4B -90.000(2) 10_565 . . 12 ?
O4B O4A N4 O4B -90.000(1) 11_655 . . 4_665 ?
O4B O4A N4 O4B 90.000(3) 9_665 . . 2_655 ?
O4B O4A N4 O4B 180.000(1) 12 . . 4_665 ?
O4B O4A N4 O4B 180.000(5) 10_565 . . 2_655 ?
O4B O4A N4 O4B -90.000(2) 9_665 . . 10_565 ?
O4B O4A N4 O4B -90.000(3) 12 . . 2_655 ?
O4B O4A N4 O4B 90.000(4) 9_665 . . 11_655 ?
O4B O4A N4 O4B 0.000(3) 11_655 . . 2_655 ?
O4B O4A N4 O4B 0.000(0) 10_565 . . 3_565 ?
O4B O4A N4 O4B 179.999(1) 9_665 . . . ?
O4B O4A N4 O4B 90.000(1) 10_565 . . 9_665 ?
O4B O4A N4 O4B 90.000(1) 11_655 . . 12 ?
O4B O4A N4 O4B -90.000(1) 11_655 . . 9_665 ?
O4B O4A N4 O4B 0.000(1) 9_665 . . 4_665 ?
O4B O4A N4 O4B 90.000(2) 12 . . 10_565 ?
O4B O4A N4 O4B -90.001(3) 10_565 . . . ?
O4B O4A N4 O4B 180.000(2) 11_655 . . 10_565 ?
O4B O4A N4 O4B -0.001(1) 12 . . . ?
O4B O4A N4 O4B 180.000(7) 10_565 . . 11_655 ?
O4B O4A N4 O4B 89.999(2) 11_655 . . . ?
O4B O4A N4 O4B -90.000(2) 9_665 . . 3_565 ?
O4B O4A N4 O4B 180.000(1) 11_655 . . 3_565 ?
O4B O4A N4 O4B 90.000(1) 10_565 . . 4_665 ?
O4B O4A N4 O4B 180.000(1) 12 . . 9_665 ?
O4B N4 O4B O4A 179.999(2) 12 . . 9_665 ?
O4B N4 O4B O4A -0.001(0) 4_665 . . 9_665 ?
O4B N4 O4B O4A -62.9(5) 2_655 . . 9_665 ?
O4B N4 O4B O4A 62.9(5) 3_565 . . 9_665 ?
O4B N4 O4B O4A 117.1(5) 10_565 . . 9_665 ?
O4B N4 O4B O4A -117.1(5) 11_655 . . 9_665 ?
O4B N4 O4B O4B 117.1(5) 2_655 . . 12 ?
O4B N4 O4B O4B 62.9(5) 11_655 . . 12 ?
O4B N4 O4B O4B 180.000(3) 11_655 . . 3_565 ?
O4B N4 O4B O4B -125.7(10) 2_655 . . 3_565 ?
O4B N4 O4B O4B 117.1(5) 12 . . 3_565 ?
O4B N4 O4B O4B 180.000(1) 4_665 . . 12 ?
O4B N4 O4B O4B -62.9(5) 10_565 . . 12 ?
O4B N4 O4B O4B -117.1(5) 12 . . 2_655 ?
O4B N4 O4B O4B -117.1(5) 3_565 . . 12 ?
O4B N4 O4B O4B 62.9(5) 4_665 . . 2_655 ?
O4B N4 O4B O4B -62.9(5) 4_665 . . 3_565 ?
O4B N4 O4B O4B -54.3(10) 11_655 . . 2_655 ?
O4B N4 O4B O4B 54.3(10) 10_565 . . 3_565 ?
O4B N4 O4B O4B 125.7(10) 3_565 . . 2_655 ?
O4B N4 O4B O4B 180.000(1) 10_565 . . 2_655 ?

_platon_squeeze_details          ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.500 0.500 220 69 ' '
2 0.000 0.500 0.000 220 69 ' '
3 0.000 0.500 0.250 17 -1 ' '
4 0.000 0.500 0.750 17 -1 ' '
5 0.500 1.000 0.500 220 69 ' '
6 0.500 1.000 0.000 220 69 ' '
7 0.500 0.000 0.250 17 -1 ' '
8 0.500 0.000 0.750 17 -1 ' '

_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
_chemical_properties_physical    
'easy loss of crystallization solvent (methanol)'
_exptl_crystal_preparation       'Magnetic properties'
