# Supplementary Information (SI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2026

####################################################################### 
# 
# 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_1_sq
_database_code_depnum_ccdc_archive 'CCDC 2451473'
loop_
_audit_author_name
_audit_author_address
Br-Er
;Peking University
China
;
_audit_update_record             
;
2025-11-10 deposited with the CCDC.	2026-04-17 downloaded from the CCDC.
;
_audit_creation_date             2025-11-10
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.04.05 svn.rf049d14d for OlexSys, GUI svn.r7205)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C55 H23 Br8 Co Er F20 N4 O9 P3'
_chemical_formula_sum            'C55 H23 Br8 Co Er F20 N4 O9 P3'
_chemical_formula_weight         2222.15
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Er Er -0.2586 4.9576 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'
P P 0.1023 0.0942 '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           81
_space_group_name_H-M_alt        'P -4'
_space_group_name_Hall           'P -4'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'y, -x, -z'
'-y, x, -z'

_cell_length_a                   20.7534(2)
_cell_length_b                   20.7534(2)
_cell_length_c                   10.24650(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4413.20(10)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    34022
_cell_measurement_temperature    89.9(8)
_cell_measurement_theta_max      29.3520
_cell_measurement_theta_min      2.2200
_shelx_estimated_absorpt_T_max   0.792
_shelx_estimated_absorpt_T_min   0.157
_exptl_absorpt_coefficient_mu    4.894
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.35974
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.28b (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.672
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2106
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0482
_diffrn_reflns_av_unetI/netI     0.0408
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.950
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            61402
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.929
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.511
_diffrn_reflns_theta_min         2.194
_diffrn_ambient_temperature      90.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.950
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     24.00  50.00   0.50    4.00    --  -15.70  57.00  90.00   52
  2  ω    -37.00   4.00   0.50    4.00    --  -15.70  57.00  90.00   82
  3  ω    -48.00  50.00   0.50    4.00    --  -15.70  57.00 -90.00  196
  4  ω     -7.00  38.00   0.50    4.00    --   15.80  77.00 150.00   90
  5  ω     -1.00  64.00   0.50    4.00    --   15.80  57.00-150.00  130
  6  ω     62.00 104.00   0.50    4.00    --   15.80  77.00 150.00   84
  7  ω     17.00  87.00   0.50    4.00    --   15.80  57.00 150.00  140
  8  ω    -18.00  90.00   0.50    4.00    --   15.80  77.00  30.00  216
  9  ω    -17.00  44.00   0.50    4.00    --   15.80  77.00 -60.00  122
 10  ω     67.00  93.00   0.50    4.00    --   15.80  77.00 -60.00   52
 11  ω     13.00  85.00   0.50    4.00    --   15.80  57.00   0.00  144
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.857
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.907
_reflns_number_gt                10457
_reflns_number_total             11447
_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       'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.573
_refine_diff_density_min         -0.996
_refine_diff_density_rms         0.135
_refine_ls_abs_structure_details 
;
 Flack x determined using 4485 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.000(4)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     509
_refine_ls_number_reflns         11447
_refine_ls_number_restraints     105
_refine_ls_R_factor_all          0.0418
_refine_ls_R_factor_gt           0.0368
_refine_ls_restrained_S_all      1.097
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0585P)²+5.1914P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0939
_refine_ls_wR_factor_ref         0.0956
_refine_special_details          ?
_olex2_refinement_description    
;
1. Restrained distances
 O4-C7 \\sim O3-C7
 with sigma of 0.001
 O6_$1-C8_$1 \\sim O5_$1-C8_$1
 with sigma of 0.02
2. Rigid bond restraints
 C26, N2
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(C2) \\sim Ueq, Uanis(C3) \\sim Ueq, Uanis(C4) \\sim Ueq, Uanis(C5) \\sim
Ueq, Uanis(C1) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of
0.002
Uanis(O5) \\sim Ueq, Uanis(O6) \\sim Ueq, Uanis(O3) \\sim Ueq, Uanis(O4) \\sim
Ueq, Uanis(O2) \\sim Ueq, Uanis(O1) \\sim Ueq: with sigma of 0.005 and sigma
for terminal atoms of 0.01
Uanis(P1) \\sim Ueq, Uanis(P2) \\sim Ueq, Uanis(P3) \\sim Ueq: with sigma of
0.005 and sigma for terminal atoms of 0.01
Uanis(O7) \\sim Ueq, Uanis(O9) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
Uanis(C26) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C8) = Uanis(C7) = Uanis(C6)
Uanis(C26) = Uanis(C20)
4. Others
 Fixed Sof: P2(0.5) P1(0.5) P3(0.5) O4(0.5) O7(0.5) H6BD(0.5) H6BE(0.5)
 H6BF(0.5) H6AA(0.5) H6AB(0.5) H6AC(0.5) O9(0.5) H7AA(0.5) H7AB(0.5) H7AC(0.5)
 H7BD(0.5) H7BE(0.5) H7BF(0.5) O8(0.5) H8BD(0.5) H8BE(0.5) H8BF(0.5) H8AA(0.5)
 H8AB(0.5) H8AC(0.5) O5(0.5) O6(0.5) O3(0.5) O1(0.5) O2(0.5) C3(0.5) H3(0.5)
 C4(0.5) H4(0.5) C5(0.5) H5(0.5) C1(0.5) H1(0.5) C2(0.5) H2(0.5)
5.a Ternary CH refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C1(H1), C2(H2)
5.b Fitted pentagon refined as free rotating group:
 C3(C4,C5,C1,C2)
5.c Idealised Me refined as rotating group:
 C6(H6BD,H6BE,H6BF), C6(H6AA,H6AB,H6AC), C7(H7AA,H7AB,H7AC), C7(H7BD,H7BE,
 H7BF), C8(H8BD,H8BE,H8BF), C8(H8AA,H8AB,H8AC)
;
_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 1.000000 0.500000 0.69343(3) 0.01026(9) Uani 1 2 d S T P A .
Br4 Br 0.89209(3) 0.76668(3) 0.66393(6) 0.01750(14) Uani 1 1 d . . . . .
Br2 Br 0.74582(3) 0.40294(3) 0.39295(7) 0.02082(15) Uani 1 1 d . . . . .
Br3 Br 0.76637(3) 0.66515(3) 0.68015(8) 0.02328(15) Uani 1 1 d . . . . .
Br1 Br 0.84495(3) 0.27656(3) 0.39023(8) 0.02420(16) Uani 1 1 d . . . . .
F7 F 0.6481(2) 0.6097(2) 0.3438(4) 0.0283(10) Uani 1 1 d . . . . .
F5 F 0.97035(19) 0.71491(18) 0.3178(4) 0.0204(8) Uani 1 1 d . . . . .
F2 F 1.0734(2) 0.76013(19) 0.7188(4) 0.0227(9) Uani 1 1 d . . . . .
F6 F 0.77566(19) 0.5865(2) 0.3579(4) 0.0225(9) Uani 1 1 d . . . . .
F4 F 0.9772(2) 0.8392(2) 0.2506(4) 0.0213(8) Uani 1 1 d . . . . .
F9 F 0.61622(19) 0.4917(2) 0.7316(4) 0.0231(9) Uani 1 1 d . . . . .
F10 F 0.7445(2) 0.4695(2) 0.7470(4) 0.0226(9) Uani 1 1 d . . . . .
F1 F 1.0801(2) 0.8860(2) 0.6520(4) 0.0268(10) Uani 1 1 d . . . . .
F3 F 1.0334(2) 0.92615(19) 0.4186(4) 0.0242(9) Uani 1 1 d . . . . .
F8 F 0.5684(2) 0.5629(2) 0.5320(5) 0.0267(10) Uani 1 1 d . . . . .
P2 P 0.9507(3) 0.5666(2) 0.9914(4) 0.0344(10) Uani 0.5 1 d . U P . .
C18 C 0.8488(3) 0.6390(3) 0.6249(6) 0.0138(12) Uani 1 1 d . . . . .
P1 P 1.0296(3) 0.5821(2) 0.9846(4) 0.0372(11) Uani 0.5 1 d . U P A .
N2 N 0.9212(3) 0.4379(3) 0.5707(5) 0.0148(11) Uani 1 1 d . U . . .
C29 C 0.9272(3) 0.3736(3) 0.5347(6) 0.0119(12) Uani 1 1 d . . . . .
C26 C 0.8599(3) 0.4569(3) 0.5408(6) 0.0126(9) Uani 1 1 d . U . . .
C20 C 0.8355(3) 0.5188(3) 0.5644(6) 0.0126(9) Uani 1 1 d . . . . .
C15 C 1.0170(3) 0.6641(3) 0.5529(6) 0.0147(13) Uani 1 1 d . . . . .
C17 C 0.8984(3) 0.6797(3) 0.6186(6) 0.0150(12) Uani 1 1 d . . . . .
N1 N 0.9368(3) 0.5777(3) 0.5768(5) 0.0124(11) Uani 1 1 d . . . . .
C10 C 1.0527(3) 0.8427(3) 0.5702(7) 0.0179(13) Uani 1 1 d . . . . .
C14 C 1.0213(3) 0.7336(3) 0.5195(7) 0.0145(13) Uani 1 1 d . . . . .
C28 C 0.8670(3) 0.3534(3) 0.4755(6) 0.0136(12) Uani 1 1 d . . . . .
C19 C 0.8721(3) 0.5747(3) 0.5929(6) 0.0134(12) Uani 1 1 d . . . . .
C9 C 1.0494(3) 0.7787(3) 0.6028(6) 0.0167(13) Uani 1 1 d . . . . .
C16 C 0.9559(3) 0.6412(3) 0.5839(6) 0.0139(12) Uani 1 1 d . . . . .
C12 C 1.0005(3) 0.8200(3) 0.3679(6) 0.0183(13) Uani 1 1 d . . . . .
C27 C 0.8258(3) 0.4038(3) 0.4784(6) 0.0135(12) Uani 1 1 d . . . . .
P3 P 0.9131(3) 0.4926(4) 0.9844(5) 0.0628(17) Uani 0.5 1 d . U P A .
C25 C 0.6554(3) 0.5154(3) 0.6407(7) 0.0190(13) Uani 1 1 d . . . . .
C21 C 0.7644(3) 0.5286(3) 0.5531(6) 0.0149(13) Uani 1 1 d . . . . .
C23 C 0.6727(3) 0.5756(3) 0.4436(7) 0.0190(13) Uani 1 1 d . . . . .
C017 C 0.7219(3) 0.5043(3) 0.6473(6) 0.0141(12) Uani 1 1 d . . . . .
C22 C 0.7378(3) 0.5630(3) 0.4519(6) 0.0178(13) Uani 1 1 d . . . . .
C11 C 1.0288(3) 0.8643(3) 0.4505(7) 0.0171(13) Uani 1 1 d . . . . .
C24 C 0.6316(3) 0.5525(3) 0.5369(7) 0.0187(14) Uani 1 1 d . . . . .
O4 O 0.8653(9) 0.5266(11) 1.027(2) 0.095(7) Uani 0.5 1 d D U P A 1
C13 C 0.9962(3) 0.7568(3) 0.4023(7) 0.0156(12) Uani 1 1 d . . . . .
O7 O 1.0311(5) 0.5758(5) 0.8375(9) 0.022(2) Uani 0.5 1 d . U P . .
C6 C 0.9681(6) 0.6926(7) 0.9592(13) 0.069(2) Uani 1 1 d . . . . .
H6BD H 0.995461 0.706069 0.886228 0.103 Uiso 0.5 1 calc R U P A 2
H6BE H 0.959814 0.729654 1.016223 0.103 Uiso 0.5 1 calc R U P A 2
H6BF H 0.927081 0.676132 0.925413 0.103 Uiso 0.5 1 calc R U P A 2
H6AA H 1.011524 0.686024 0.924351 0.103 Uiso 0.5 1 calc R U P A 1
H6AB H 0.968434 0.728967 1.020325 0.103 Uiso 0.5 1 calc R U P A 1
H6AC H 0.938326 0.701970 0.887341 0.103 Uiso 0.5 1 calc R U P A 1
O9 O 0.9188(5) 0.4939(5) 0.8364(10) 0.028(2) Uani 0.5 1 d . U P . .
C7 C 0.8193(6) 0.5641(7) 0.9764(14) 0.069(2) Uani 1 1 d D . . . .
H7AA H 0.839027 0.601954 0.935622 0.103 Uiso 0.5 1 calc R U P A 1
H7AB H 0.789932 0.577974 1.045832 0.103 Uiso 0.5 1 calc R U P A 1
H7AC H 0.795112 0.539790 0.910548 0.103 Uiso 0.5 1 calc R U P A 1
H7BD H 0.823983 0.544100 0.890241 0.103 Uiso 0.5 1 calc R U P A 2
H7BE H 0.796428 0.605175 0.967545 0.103 Uiso 0.5 1 calc R U P A 2
H7BF H 0.794685 0.535325 1.033615 0.103 Uiso 0.5 1 calc R U P A 2
O8 O 0.9516(5) 0.5616(5) 0.8429(8) 0.024(2) Uani 0.5 1 d . . P A .
Co1 Co 1.000000 0.500000 1.10408(11) 0.0248(3) Uani 1 2 d S T P A .
C8 C 0.8547(6) 0.3749(7) 0.9634(13) 0.069(2) Uani 1 1 d . . . . .
H8BD H 0.874069 0.373665 0.876211 0.103 Uiso 0.5 1 calc R U P B 2
H8BE H 0.808912 0.363903 0.957366 0.103 Uiso 0.5 1 calc R U P B 2
H8BF H 0.876613 0.343877 1.020179 0.103 Uiso 0.5 1 calc R U P B 2
H8AA H 0.816919 0.372020 1.020419 0.103 Uiso 0.5 1 calc R U P C 1
H8AB H 0.866781 0.331730 0.933618 0.103 Uiso 0.5 1 calc R U P C 1
H8AC H 0.844504 0.402005 0.887816 0.103 Uiso 0.5 1 calc R U P C 1
O5 O 0.8622(12) 0.4456(10) 1.023(2) 0.098(7) Uani 0.5 1 d . U P A 2
O6 O 0.9045(9) 0.4014(10) 1.0304(17) 0.071(5) Uani 0.5 1 d . U P A 1
O3 O 0.8775(5) 0.5745(6) 1.0278(10) 0.030(2) Uani 0.5 1 d D U P A 2
O1 O 0.9988(8) 0.6448(6) 1.0294(12) 0.043(3) Uani 0.5 1 d . U P A 2
O2 O 0.9472(11) 0.6349(10) 1.027(2) 0.079(6) Uani 0.5 1 d . U P A 1
C3 C 0.9845(10) 0.5529(5) 1.2723(13) 0.030(4) Uani 0.5 1 d G U P A -2
H3 H 0.972434 0.599510 1.276475 0.036 Uiso 0.5 1 calc R U P A -2
C4 C 0.9410(4) 0.5001(11) 1.2692(14) 0.034(4) Uani 0.5 1 d G U P A -2
H4 H 0.892869 0.503082 1.269496 0.041 Uiso 0.5 1 calc R U P A -2
C5 C 0.9777(11) 0.4424(5) 1.2667(15) 0.047(5) Uani 0.5 1 d G U P A -2
H5 H 0.960052 0.397626 1.264026 0.057 Uiso 0.5 1 calc R U P A -2
C1 C 1.0440(8) 0.4595(9) 1.2682(14) 0.031(4) Uani 0.5 1 d G U P A -2
H1 H 1.081136 0.428887 1.267631 0.037 Uiso 0.5 1 calc R U P A -2
C2 C 1.0482(6) 0.5278(10) 1.2717(14) 0.047(5) Uani 0.5 1 d G U P A -2
H2 H 1.088780 0.553659 1.275323 0.056 Uiso 0.5 1 calc R U P A -2


_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 N2 2.432(6) . ?
Er1 N2 2.432(6) 2_765 ?
Er1 N1 2.397(5) 2_765 ?
Er1 N1 2.397(5) . ?
Er1 O7 2.252(10) . ?
Er1 O7 2.252(10) 2_765 ?
Er1 O9 2.237(11) . ?
Er1 O9 2.237(11) 2_765 ?
Er1 O8 2.233(9) . ?
Er1 O8 2.233(9) 2_765 ?
Br4 C17 1.869(6) . ?
Br2 C27 1.877(6) . ?
Br3 C18 1.882(6) . ?
Br1 C28 1.876(6) . ?
F7 C23 1.343(8) . ?
F5 C13 1.338(7) . ?
F2 C9 1.345(8) . ?
F6 C22 1.336(8) . ?
F4 C12 1.356(7) . ?
F9 C25 1.330(8) . ?
F10 C017 1.336(7) . ?
F1 C10 1.354(8) . ?
F3 C11 1.328(7) . ?
F8 C24 1.330(8) . ?
P2 P1 1.670(8) . ?
P2 P3 1.723(9) . ?
P2 O4 1.99(2) . ?
P2 O8 1.525(10) . ?
P2 Co1 2.070(4) . ?
P2 O3 1.573(11) . ?
P2 O1 1.945(17) . ?
P2 O2 1.47(2) . ?
C18 C17 1.333(9) . ?
C18 C19 1.458(9) . ?
P1 P3 1.955(10) 2_765 ?
P1 O7 1.513(10) . ?
P1 O8 2.215(12) . ?
P1 Co1 2.187(4) . ?
P1 O6 1.486(18) 2_765 ?
P1 O1 1.520(13) . ?
P1 O2 2.08(2) . ?
N2 C29 1.390(8) . ?
N2 C26 1.368(8) . ?
C29 C15 1.411(9) 2_765 ?
C29 C28 1.450(9) . ?
C26 C20 1.402(9) . ?
C26 C27 1.458(9) . ?
C20 C19 1.416(9) . ?
C20 C21 1.493(9) . ?
C15 C14 1.486(9) . ?
C15 C16 1.390(9) . ?
C17 C16 1.478(9) . ?
N1 C19 1.356(8) . ?
N1 C16 1.379(8) . ?
C10 C9 1.371(10) . ?
C10 C11 1.398(10) . ?
C14 C9 1.394(9) . ?
C14 C13 1.395(9) . ?
C28 C27 1.351(9) . ?
C12 C11 1.380(10) . ?
C12 C13 1.361(9) . ?
P3 O4 1.293(19) . ?
P3 O9 1.522(12) . ?
P3 O8 2.189(12) . ?
P3 Co1 2.186(6) . ?
P3 O5 1.49(2) . ?
P3 O6 1.96(2) . ?
P3 O3 1.905(15) . ?
C25 C017 1.401(9) . ?
C25 C24 1.403(10) . ?
C21 C017 1.401(9) . ?
C21 C22 1.374(9) . ?
C23 C22 1.379(10) . ?
C23 C24 1.368(10) . ?
O4 C7 1.336(15) . ?
O7 O9 1.780(15) 2_765 ?
O7 O8 1.677(15) . ?
C6 H6BD 0.9800 . ?
C6 H6BE 0.9800 . ?
C6 H6BF 0.9800 . ?
C6 H6AA 0.9800 . ?
C6 H6AB 0.9800 . ?
C6 H6AC 0.9800 . ?
C6 O1 1.382(19) . ?
C6 O2 1.45(2) . ?
O9 O8 1.564(15) . ?
C7 H7AA 0.9800 . ?
C7 H7AB 0.9800 . ?
C7 H7AC 0.9800 . ?
C7 H7BD 0.9800 . ?
C7 H7BE 0.9800 . ?
C7 H7BF 0.9800 . ?
C7 O3 1.336(15) . ?
Co1 C3 2.069(11) . ?
Co1 C4 2.089(13) . ?
Co1 C5 2.102(14) . ?
Co1 C1 2.089(12) . ?
Co1 C2 2.069(13) . ?
C8 H8BD 0.9800 . ?
C8 H8BE 0.9800 . ?
C8 H8BF 0.9800 . ?
C8 H8AA 0.9800 . ?
C8 H8AB 0.9800 . ?
C8 H8AC 0.9800 . ?
C8 O5 1.60(2) . ?
C8 O6 1.355(19) . ?
C3 H3 1.0000 . ?
C3 C4 1.4200 . ?
C3 C2 1.4200 . ?
C4 H4 1.0000 . ?
C4 C5 1.4200 . ?
C5 H5 1.0000 . ?
C5 C1 1.4200 . ?
C1 H1 1.0000 . ?
C1 C2 1.4200 . ?
C2 H2 1.0000 . ?

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
N2 Er1 N2 117.7(3) . 2_765 ?
N1 Er1 N2 75.74(19) . 2_765 ?
N1 Er1 N2 74.37(19) 2_765 2_765 ?
N1 Er1 N2 74.37(19) . . ?
N1 Er1 N2 75.74(19) 2_765 . ?
N1 Er1 N1 120.2(2) 2_765 . ?
O7 Er1 N2 154.4(3) 2_765 2_765 ?
O7 Er1 N2 77.1(3) . 2_765 ?
O7 Er1 N2 154.4(3) . . ?
O7 Er1 N2 77.1(3) 2_765 . ?
O7 Er1 N1 129.8(3) . 2_765 ?
O7 Er1 N1 129.8(3) 2_765 . ?
O7 Er1 N1 90.8(3) . . ?
O7 Er1 N1 90.8(3) 2_765 2_765 ?
O7 Er1 O7 98.1(5) . 2_765 ?
O9 Er1 N2 78.6(3) 2_765 2_765 ?
O9 Er1 N2 78.6(3) . . ?
O9 Er1 N2 151.1(3) . 2_765 ?
O9 Er1 N2 151.1(3) 2_765 . ?
O9 Er1 N1 134.5(3) . 2_765 ?
O9 Er1 N1 87.3(3) 2_765 2_765 ?
O9 Er1 N1 87.3(3) . . ?
O9 Er1 N1 134.5(3) 2_765 . ?
O9 Er1 O7 46.7(4) 2_765 . ?
O9 Er1 O7 46.7(4) . 2_765 ?
O9 Er1 O7 80.0(4) 2_765 2_765 ?
O9 Er1 O7 80.0(4) . . ?
O9 Er1 O9 98.2(5) 2_765 . ?
O8 Er1 N2 110.8(3) . . ?
O8 Er1 N2 110.7(3) 2_765 . ?
O8 Er1 N2 110.7(3) . 2_765 ?
O8 Er1 N2 110.8(3) 2_765 2_765 ?
O8 Er1 N1 73.2(3) 2_765 2_765 ?
O8 Er1 N1 166.6(3) . 2_765 ?
O8 Er1 N1 73.2(3) . . ?
O8 Er1 N1 166.6(3) 2_765 . ?
O8 Er1 O7 43.9(4) 2_765 2_765 ?
O8 Er1 O7 79.7(4) . 2_765 ?
O8 Er1 O7 43.9(4) . . ?
O8 Er1 O7 79.7(4) 2_765 . ?
O8 Er1 O9 40.9(4) . . ?
O8 Er1 O9 40.9(4) 2_765 2_765 ?
O8 Er1 O9 81.8(4) . 2_765 ?
O8 Er1 O9 81.8(4) 2_765 . ?
O8 Er1 O8 93.4(5) 2_765 . ?
P1 P2 P3 127.9(4) . . ?
P1 P2 O4 164.0(5) . . ?
P1 P2 Co1 70.6(2) . . ?
P1 P2 O1 49.0(5) . . ?
P3 P2 Co1 69.7(3) . . ?
P3 P2 O1 169.8(5) . . ?
O4 P2 Co1 93.4(5) . . ?
O8 P2 P1 87.7(5) . . ?
O8 P2 P3 84.5(5) . . ?
O8 P2 O4 99.5(8) . . ?
O8 P2 Co1 120.3(4) . . ?
O8 P2 O3 104.8(6) . . ?
O8 P2 O1 104.5(6) . . ?
O3 P2 P1 159.5(6) . . ?
O3 P2 P3 70.4(6) . . ?
O3 P2 Co1 114.5(5) . . ?
O3 P2 O1 111.1(7) . . ?
O1 P2 Co1 101.1(4) . . ?
O2 P2 P1 82.7(10) . . ?
O2 P2 P3 148.1(10) . . ?
O2 P2 O4 108.2(11) . . ?
O2 P2 O8 108.2(10) . . ?
O2 P2 Co1 122.2(9) . . ?
C17 C18 Br3 122.3(5) . . ?
C17 C18 C19 108.2(6) . . ?
C19 C18 Br3 129.3(5) . . ?
P2 P1 P3 116.3(3) . 2_765 ?
P2 P1 Co1 63.3(2) . . ?
P3 P1 O8 106.9(3) 2_765 . ?
P3 P1 Co1 63.4(2) 2_765 . ?
P3 P1 O2 156.9(7) 2_765 . ?
O7 P1 P2 92.6(5) . . ?
O7 P1 P3 85.2(5) . 2_765 ?
O7 P1 O8 49.2(5) . . ?
O7 P1 Co1 119.7(5) . . ?
O7 P1 O1 112.6(7) . . ?
O7 P1 O2 105.7(8) . . ?
Co1 P1 O8 90.7(3) . . ?
O6 P1 P2 159.0(7) 2_765 . ?
O6 P1 P3 67.9(9) 2_765 2_765 ?
O6 P1 O7 108.4(9) 2_765 . ?
O6 P1 O8 157.4(8) 2_765 . ?
O6 P1 Co1 105.2(8) 2_765 . ?
O6 P1 O2 124.8(11) 2_765 . ?
O1 P1 P2 75.0(7) . . ?
O1 P1 O8 93.2(7) . . ?
O1 P1 Co1 112.3(6) . . ?
O2 P1 O8 68.6(7) . . ?
O2 P1 Co1 93.7(6) . . ?
C29 N2 Er1 125.9(4) . . ?
C26 N2 Er1 126.1(4) . . ?
C26 N2 C29 107.4(5) . . ?
N2 C29 C15 124.8(6) . 2_765 ?
N2 C29 C28 108.2(5) . . ?
C15 C29 C28 127.0(6) 2_765 . ?
N2 C26 C20 124.1(6) . . ?
N2 C26 C27 109.4(6) . . ?
C20 C26 C27 126.4(6) . . ?
C26 C20 C19 126.3(6) . . ?
C26 C20 C21 117.9(6) . . ?
C19 C20 C21 115.7(6) . . ?
C29 C15 C14 117.3(6) 2_765 . ?
C16 C15 C29 126.1(6) . 2_765 ?
C16 C15 C14 116.1(6) . . ?
C18 C17 Br4 123.0(5) . . ?
C18 C17 C16 107.1(6) . . ?
C16 C17 Br4 129.6(5) . . ?
C19 N1 Er1 116.8(4) . . ?
C19 N1 C16 108.8(5) . . ?
C16 N1 Er1 117.4(4) . . ?
F1 C10 C9 120.9(6) . . ?
F1 C10 C11 118.7(6) . . ?
C9 C10 C11 120.4(6) . . ?
C9 C14 C15 122.5(6) . . ?
C9 C14 C13 116.9(6) . . ?
C13 C14 C15 120.6(6) . . ?
C29 C28 Br1 130.6(5) . . ?
C27 C28 Br1 120.9(5) . . ?
C27 C28 C29 108.2(5) . . ?
C20 C19 C18 128.2(6) . . ?
N1 C19 C18 108.3(5) . . ?
N1 C19 C20 122.9(6) . . ?
F2 C9 C10 118.3(6) . . ?
F2 C9 C14 120.2(6) . . ?
C10 C9 C14 121.5(6) . . ?
C15 C16 C17 127.3(6) . . ?
N1 C16 C15 125.2(6) . . ?
N1 C16 C17 107.3(5) . . ?
F4 C12 C11 119.9(6) . . ?
F4 C12 C13 119.3(6) . . ?
C13 C12 C11 120.8(6) . . ?
C26 C27 Br2 129.8(5) . . ?
C28 C27 Br2 122.9(5) . . ?
C28 C27 C26 106.7(6) . . ?
P2 P3 P1 115.5(4) . 2_765 ?
P2 P3 Co1 62.6(2) . . ?
P2 P3 O6 153.1(6) . . ?
P2 P3 O3 51.1(5) . . ?
P1 P3 O8 107.3(4) 2_765 . ?
P1 P3 Co1 63.5(2) 2_765 . ?
O4 P3 P2 81.3(13) . . ?
O4 P3 P1 154.1(10) . 2_765 ?
O4 P3 O9 112.7(11) . . ?
O4 P3 O8 98.5(11) . . ?
O4 P3 Co1 113.9(11) . . ?
O4 P3 O6 112.1(12) . . ?
O9 P3 P2 89.5(6) . . ?
O9 P3 P1 88.1(6) . 2_765 ?
O9 P3 O8 45.6(5) . . ?
O9 P3 Co1 119.6(5) . . ?
O9 P3 O6 105.2(8) . . ?
O9 P3 O3 104.3(7) . . ?
Co1 P3 O8 91.4(4) . . ?
O5 P3 P2 153.2(10) . . ?
O5 P3 O9 109.2(11) . . ?
O5 P3 O8 149.5(11) . . ?
O5 P3 Co1 118.8(11) . . ?
O5 P3 O3 104.3(10) . . ?
O6 P3 O8 145.5(7) . . ?
O6 P3 Co1 90.5(6) . . ?
O3 P3 O8 73.3(5) . . ?
O3 P3 Co1 97.3(4) . . ?
F9 C25 C017 120.5(6) . . ?
F9 C25 C24 121.3(6) . . ?
C017 C25 C24 118.2(6) . . ?
C017 C21 C20 121.3(6) . . ?
C22 C21 C20 121.7(6) . . ?
C22 C21 C017 116.9(6) . . ?
F7 C23 C22 121.3(6) . . ?
F7 C23 C24 118.7(6) . . ?
C24 C23 C22 120.0(6) . . ?
F10 C017 C25 118.1(6) . . ?
F10 C017 C21 120.0(5) . . ?
C21 C017 C25 121.9(6) . . ?
F6 C22 C21 119.9(6) . . ?
F6 C22 C23 117.5(6) . . ?
C21 C22 C23 122.6(6) . . ?
F3 C11 C10 120.0(6) . . ?
F3 C11 C12 121.7(6) . . ?
C12 C11 C10 118.4(6) . . ?
F8 C24 C25 117.7(6) . . ?
F8 C24 C23 122.1(6) . . ?
C23 C24 C25 120.2(6) . . ?
P3 O4 P2 58.8(9) . . ?
P3 O4 C7 137.3(19) . . ?
C7 O4 P2 108.8(14) . . ?
F5 C13 C14 118.9(5) . . ?
F5 C13 C12 119.0(6) . . ?
C12 C13 C14 122.0(6) . . ?
P1 O7 Er1 135.1(6) . . ?
P1 O7 O9 95.1(6) . 2_765 ?
P1 O7 O8 87.8(6) . . ?
O9 O7 Er1 66.2(5) 2_765 . ?
O8 O7 Er1 67.5(5) . . ?
O8 O7 O9 115.6(7) . 2_765 ?
H6BD C6 H6BE 109.5 . . ?
H6BD C6 H6BF 109.5 . . ?
H6BE C6 H6BF 109.5 . . ?
H6AA C6 H6AB 109.5 . . ?
H6AA C6 H6AC 109.5 . . ?
H6AB C6 H6AC 109.5 . . ?
O1 C6 H6BD 109.5 . . ?
O1 C6 H6BE 109.5 . . ?
O1 C6 H6BF 109.5 . . ?
O2 C6 H6AA 109.4 . . ?
O2 C6 H6AB 109.5 . . ?
O2 C6 H6AC 109.4 . . ?
P3 O9 Er1 135.4(7) . . ?
P3 O9 O7 91.4(7) . 2_765 ?
P3 O9 O8 90.4(7) . . ?
O7 O9 Er1 67.1(5) 2_765 . ?
O8 O9 Er1 69.4(5) . . ?
O8 O9 O7 118.3(8) . 2_765 ?
O4 C7 H7AA 109.5 . . ?
O4 C7 H7AB 109.5 . . ?
O4 C7 H7AC 109.5 . . ?
H7AA C7 H7AB 109.5 . . ?
H7AA C7 H7AC 109.5 . . ?
H7AB C7 H7AC 109.5 . . ?
H7BD C7 H7BE 109.5 . . ?
H7BD C7 H7BF 109.5 . . ?
H7BE C7 H7BF 109.5 . . ?
O3 C7 H7BD 109.5 . . ?
O3 C7 H7BE 109.5 . . ?
O3 C7 H7BF 109.5 . . ?
P2 O8 Er1 136.8(6) . . ?
P2 O8 P1 48.9(4) . . ?
P2 O8 P3 51.6(4) . . ?
P2 O8 O7 91.9(7) . . ?
P2 O8 O9 95.6(7) . . ?
P1 O8 Er1 103.4(4) . . ?
P3 O8 Er1 104.2(5) . . ?
P3 O8 P1 87.6(4) . . ?
O7 O8 Er1 68.6(5) . . ?
O7 O8 P3 119.8(6) . . ?
O9 O8 Er1 69.7(5) . . ?
O9 O8 P1 121.3(7) . . ?
O9 O8 O7 125.9(8) . . ?
P2 Co1 P2 112.2(2) . 2_765 ?
P2 Co1 P1 46.1(2) . . ?
P2 Co1 P1 93.97(18) . 2_765 ?
P2 Co1 P1 93.97(18) 2_765 . ?
P2 Co1 P1 46.1(2) 2_765 2_765 ?
P2 Co1 P3 47.7(3) . . ?
P2 Co1 P3 92.8(2) 2_765 . ?
P2 Co1 P3 92.8(2) . 2_765 ?
P2 Co1 P3 47.7(3) 2_765 2_765 ?
P2 Co1 C4 137.9(6) 2_765 . ?
P2 Co1 C4 99.3(5) . . ?
P2 Co1 C5 99.9(5) 2_765 . ?
P2 Co1 C5 135.5(7) . . ?
P2 Co1 C1 88.0(3) 2_765 . ?
P2 Co1 C1 158.8(4) . . ?
P1 Co1 P1 111.9(2) . 2_765 ?
P3 Co1 P1 53.1(3) . 2_765 ?
P3 Co1 P1 53.1(3) 2_765 . ?
P3 Co1 P1 88.4(2) 2_765 2_765 ?
P3 Co1 P1 88.4(2) . . ?
P3 Co1 P3 111.8(3) 2_765 . ?
C3 Co1 P2 91.9(3) . . ?
C3 Co1 P1 95.5(4) . . ?
C3 Co1 P3 112.1(6) . . ?
C3 Co1 C4 39.9(2) . . ?
C3 Co1 C5 66.9(2) . . ?
C3 Co1 C1 67.1(2) . . ?
C3 Co1 C2 40.1(2) . . ?
C4 Co1 P1 128.1(6) . . ?
C4 Co1 P3 88.3(3) . . ?
C4 Co1 C5 39.6(2) . . ?
C4 Co1 C1 66.7(3) . . ?
C5 Co1 P1 161.6(3) . . ?
C5 Co1 P3 102.9(6) . . ?
C1 Co1 P1 129.9(7) . . ?
C1 Co1 P3 141.6(7) . . ?
C1 Co1 C5 39.6(2) . . ?
C2 Co1 P2 121.0(6) . . ?
C2 Co1 P1 96.4(4) . . ?
C2 Co1 P3 152.1(5) . . ?
C2 Co1 C4 67.1(2) . . ?
C2 Co1 C5 66.8(2) . . ?
C2 Co1 C1 39.9(2) . . ?
H8BD C8 H8BE 109.5 . . ?
H8BD C8 H8BF 109.5 . . ?
H8BE C8 H8BF 109.5 . . ?
H8AA C8 H8AB 109.5 . . ?
H8AA C8 H8AC 109.5 . . ?
H8AB C8 H8AC 109.5 . . ?
O5 C8 H8BD 109.5 . . ?
O5 C8 H8BE 109.5 . . ?
O5 C8 H8BF 109.5 . . ?
O6 C8 H8AA 109.5 . . ?
O6 C8 H8AB 109.5 . . ?
O6 C8 H8AC 109.5 . . ?
P3 O5 C8 124.7(17) . . ?
P1 O6 P3 67.5(7) 2_765 . ?
C8 O6 P1 129.4(15) . 2_765 ?
C8 O6 P3 109.8(13) . . ?
P2 O3 P3 58.5(4) . . ?
C7 O3 P2 139.8(10) . . ?
C7 O3 P3 96.6(9) . . ?
P1 O1 P2 56.0(5) . . ?
C6 O1 P2 105.0(11) . . ?
C6 O1 P1 130.7(10) . . ?
P2 O2 P1 52.9(7) . . ?
C6 O2 P2 131.9(17) . . ?
C6 O2 P1 95.2(13) . . ?
Co1 C3 H3 126.0 . . ?
C4 C3 Co1 70.8(6) . . ?
C4 C3 H3 126.0 . . ?
C2 C3 Co1 69.9(5) . . ?
C2 C3 H3 126.0 . . ?
C2 C3 C4 108.0 . . ?
Co1 C4 H4 126.0 . . ?
C3 C4 Co1 69.3(5) . . ?
C3 C4 H4 126.0 . . ?
C3 C4 C5 108.0 . . ?
C5 C4 Co1 70.7(5) . . ?
C5 C4 H4 126.0 . . ?
Co1 C5 H5 126.0 . . ?
C4 C5 Co1 69.7(5) . . ?
C4 C5 H5 126.0 . . ?
C1 C5 Co1 69.7(5) . . ?
C1 C5 C4 108.0 . . ?
C1 C5 H5 126.0 . . ?
Co1 C1 H1 126.0 . . ?
C5 C1 Co1 70.7(5) . . ?
C5 C1 H1 126.0 . . ?
C2 C1 Co1 69.3(5) . . ?
C2 C1 C5 108.0 . . ?
C2 C1 H1 126.0 . . ?
Co1 C2 H2 126.0 . . ?
C3 C2 Co1 69.9(5) . . ?
C3 C2 C1 108.0 . . ?
C3 C2 H2 126.0 . . ?
C1 C2 Co1 70.8(5) . . ?
C1 C2 H2 126.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Er1 N2 C29 C15 -6.6(9) . . . 2_765 ?
Er1 N2 C29 C28 173.9(4) . . . . ?
Er1 N2 C26 C20 7.7(9) . . . . ?
Er1 N2 C26 C27 -174.1(4) . . . . ?
Er1 N1 C19 C18 129.9(4) . . . . ?
Er1 N1 C19 C20 -57.8(7) . . . . ?
Er1 N1 C16 C15 54.7(8) . . . . ?
Er1 N1 C16 C17 -130.2(4) . . . . ?
Er1 O7 O8 P2 140.3(5) . . . . ?
Er1 O7 O8 P1 141.5(5) . . . . ?
Er1 O7 O8 P3 94.5(6) . . . . ?
Er1 O7 O8 O9 42.0(8) . . . . ?
Er1 O9 O8 P2 -138.1(6) . . . . ?
Er1 O9 O8 P1 -93.6(6) . . . . ?
Er1 O9 O8 P3 -139.3(6) . . . . ?
Er1 O9 O8 O7 -41.6(8) . . . . ?
Br4 C17 C16 C15 -13.5(10) . . . . ?
Br4 C17 C16 N1 171.5(5) . . . . ?
Br3 C18 C17 Br4 0.1(8) . . . . ?
Br3 C18 C17 C16 174.7(4) . . . . ?
Br3 C18 C19 C20 17.3(10) . . . . ?
Br3 C18 C19 N1 -171.0(5) . . . . ?
Br1 C28 C27 Br2 -2.7(8) . . . . ?
Br1 C28 C27 C26 -174.9(4) . . . . ?
F7 C23 C22 F6 0.8(10) . . . . ?
F7 C23 C22 C21 179.6(6) . . . . ?
F7 C23 C24 F8 -0.2(10) . . . . ?
F7 C23 C24 C25 178.4(6) . . . . ?
F4 C12 C11 F3 0.5(10) . . . . ?
F4 C12 C11 C10 -179.5(6) . . . . ?
F4 C12 C13 F5 1.6(9) . . . . ?
F4 C12 C13 C14 177.6(6) . . . . ?
F9 C25 C017 F10 -0.1(9) . . . . ?
F9 C25 C017 C21 -179.9(6) . . . . ?
F9 C25 C24 F8 -0.5(10) . . . . ?
F9 C25 C24 C23 -179.1(6) . . . . ?
F1 C10 C9 F2 0.8(10) . . . . ?
F1 C10 C9 C14 179.9(6) . . . . ?
F1 C10 C11 F3 0.4(10) . . . . ?
F1 C10 C11 C12 -179.6(6) . . . . ?
P2 P1 O7 Er1 -53.3(9) . . . . ?
P2 P1 O7 O9 -114.4(6) . . . 2_765 ?
P2 P1 O7 O8 1.1(5) . . . . ?
P2 P1 O1 C6 -80.3(17) . . . . ?
P2 P3 O4 C7 84(3) . . . . ?
P2 P3 O9 Er1 59.3(10) . . . . ?
P2 P3 O9 O7 117.3(6) . . . 2_765 ?
P2 P3 O9 O8 -1.1(6) . . . . ?
P2 P3 O5 C8 177.5(10) . . . . ?
C18 C17 C16 C15 172.4(6) . . . . ?
C18 C17 C16 N1 -2.5(7) . . . . ?
P1 P2 P3 P1 6.1(5) . . . 2_765 ?
P1 P2 P3 O4 165.3(9) . . . . ?
P1 P2 P3 O9 -81.6(6) . . . . ?
P1 P2 P3 O8 -82.7(5) . . . . ?
P1 P2 P3 Co1 42.5(3) . . . . ?
P1 P2 P3 O5 143(2) . . . . ?
P1 P2 P3 O6 42.7(16) . . . . ?
P1 P2 P3 O3 169.4(6) . . . . ?
P1 P2 O8 Er1 61.3(10) . . . . ?
P1 P2 O8 P3 128.5(4) . . . . ?
P1 P2 O8 O7 1.1(5) . . . . ?
P1 P2 O8 O9 127.4(6) . . . . ?
P1 P2 O3 P3 -155.7(14) . . . . ?
P1 P2 O3 C7 145.5(13) . . . . ?
P1 P2 O2 C6 58(2) . . . . ?
P1 P3 O4 P2 133(3) 2_765 . . . ?
P1 P3 O4 C7 -142.8(17) 2_765 . . . ?
P1 P3 O9 Er1 -56.3(10) 2_765 . . . ?
P1 P3 O9 O7 1.7(6) 2_765 . . 2_765 ?
P1 P3 O9 O8 -116.6(6) 2_765 . . . ?
P1 P3 O5 C8 -40.8(19) 2_765 . . . ?
P1 O7 O8 Er1 -141.5(5) . . . . ?
P1 O7 O8 P2 -1.2(6) . . . . ?
P1 O7 O8 P3 -47.0(8) . . . . ?
P1 O7 O8 O9 -99.6(9) . . . . ?
N2 C29 C28 Br1 172.7(5) . . . . ?
N2 C29 C28 C27 -1.2(7) . . . . ?
N2 C26 C20 C19 15.5(10) . . . . ?
N2 C26 C20 C21 -167.3(6) . . . . ?
N2 C26 C27 Br2 -169.7(5) . . . . ?
N2 C26 C27 C28 1.7(7) . . . . ?
C29 N2 C26 C20 179.3(6) . . . . ?
C29 N2 C26 C27 -2.4(7) . . . . ?
C29 C15 C14 C9 -79.6(8) 2_765 . . . ?
C29 C15 C14 C13 101.4(8) 2_765 . . . ?
C29 C15 C16 C17 172.3(6) 2_765 . . . ?
C29 C15 C16 N1 -13.6(11) 2_765 . . . ?
C29 C28 C27 Br2 171.8(4) . . . . ?
C29 C28 C27 C26 -0.3(7) . . . . ?
C26 N2 C29 C15 -178.2(6) . . . 2_765 ?
C26 N2 C29 C28 2.2(7) . . . . ?
C26 C20 C19 C18 -176.4(6) . . . . ?
C26 C20 C19 N1 13.0(10) . . . . ?
C26 C20 C21 C017 72.4(8) . . . . ?
C26 C20 C21 C22 -109.0(8) . . . . ?
C20 C26 C27 Br2 8.5(10) . . . . ?
C20 C26 C27 C28 179.9(6) . . . . ?
C20 C21 C017 F10 -2.5(9) . . . . ?
C20 C21 C017 C25 177.3(6) . . . . ?
C20 C21 C22 F6 2.5(10) . . . . ?
C20 C21 C22 C23 -176.3(6) . . . . ?
C15 C29 C28 Br1 -6.9(10) 2_765 . . . ?
C15 C29 C28 C27 179.3(6) 2_765 . . . ?
C15 C14 C9 F2 -0.6(10) . . . . ?
C15 C14 C9 C10 -179.8(6) . . . . ?
C15 C14 C13 F5 -2.8(10) . . . . ?
C15 C14 C13 C12 -178.8(6) . . . . ?
C17 C18 C19 C20 -167.5(6) . . . . ?
C17 C18 C19 N1 4.2(7) . . . . ?
C14 C15 C16 C17 -16.1(10) . . . . ?
C14 C15 C16 N1 158.1(6) . . . . ?
C19 C18 C17 Br4 -175.5(4) . . . . ?
C19 C18 C17 C16 -0.9(7) . . . . ?
C19 C20 C21 C017 -110.1(7) . . . . ?
C19 C20 C21 C22 68.5(8) . . . . ?
C19 N1 C16 C15 -169.9(6) . . . . ?
C19 N1 C16 C17 5.1(7) . . . . ?
C9 C10 C11 F3 -178.6(6) . . . . ?
C9 C10 C11 C12 1.4(10) . . . . ?
C9 C14 C13 F5 178.2(6) . . . . ?
C9 C14 C13 C12 2.2(10) . . . . ?
C16 C15 C14 C9 108.0(8) . . . . ?
C16 C15 C14 C13 -71.0(8) . . . . ?
C16 N1 C19 C18 -5.7(7) . . . . ?
C16 N1 C19 C20 166.5(6) . . . . ?
C27 C26 C20 C19 -162.5(6) . . . . ?
C27 C26 C20 C21 14.7(10) . . . . ?
P3 P2 P1 P3 -6.0(4) . . . 2_765 ?
P3 P2 P1 O7 80.0(6) . . . . ?
P3 P2 P1 O8 81.2(5) . . . . ?
P3 P2 P1 Co1 -42.2(3) . . . . ?
P3 P2 P1 O6 -103(3) . . . 2_765 ?
P3 P2 P1 O1 -167.3(6) . . . . ?
P3 P2 P1 O2 -170.2(10) . . . . ?
P3 P2 O8 Er1 -67.2(10) . . . . ?
P3 P2 O8 P1 -128.5(4) . . . . ?
P3 P2 O8 O7 -127.4(6) . . . . ?
P3 P2 O8 O9 -1.1(6) . . . . ?
P3 P2 O3 C7 -58.9(16) . . . . ?
P3 P2 O2 P1 165.2(14) . . . . ?
P3 P2 O2 C6 -136.4(17) . . . . ?
P3 P1 O7 Er1 62.8(8) 2_765 . . . ?
P3 P1 O7 O9 1.7(6) 2_765 . . 2_765 ?
P3 P1 O7 O8 117.3(5) 2_765 . . . ?
P3 P1 O1 P2 -126(2) 2_765 . . . ?
P3 P1 O1 C6 153.8(13) 2_765 . . . ?
P3 O9 O8 Er1 139.3(6) . . . . ?
P3 O9 O8 P2 1.2(7) . . . . ?
P3 O9 O8 P1 45.7(9) . . . . ?
P3 O9 O8 O7 97.7(9) . . . . ?
C21 C20 C19 C18 6.4(10) . . . . ?
C21 C20 C19 N1 -164.2(6) . . . . ?
C017 C25 C24 F8 -179.8(6) . . . . ?
C017 C25 C24 C23 1.6(10) . . . . ?
C017 C21 C22 F6 -178.9(6) . . . . ?
C017 C21 C22 C23 2.3(10) . . . . ?
C22 C21 C017 F10 178.9(6) . . . . ?
C22 C21 C017 C25 -1.3(10) . . . . ?
C22 C23 C24 F8 -179.2(6) . . . . ?
C22 C23 C24 C25 -0.6(11) . . . . ?
C11 C10 C9 F2 179.8(6) . . . . ?
C11 C10 C9 C14 -1.1(10) . . . . ?
C11 C12 C13 F5 -177.9(6) . . . . ?
C11 C12 C13 C14 -1.9(10) . . . . ?
C24 C25 C017 F10 179.2(6) . . . . ?
C24 C25 C017 C21 -0.6(10) . . . . ?
C24 C23 C22 F6 179.8(6) . . . . ?
C24 C23 C22 C21 -1.4(11) . . . . ?
O4 P2 P1 P3 30(3) . . . 2_765 ?
O4 P2 P1 O7 116(3) . . . . ?
O4 P2 P1 O8 117(3) . . . . ?
O4 P2 P1 Co1 -6(3) . . . . ?
O4 P2 P1 O6 -66(4) . . . 2_765 ?
O4 P2 P1 O2 -134(3) . . . . ?
O4 P2 P3 P1 -159.2(10) . . . 2_765 ?
O4 P2 P3 O9 113.1(11) . . . . ?
O4 P2 P3 O8 112.0(10) . . . . ?
O4 P2 P3 Co1 -122.8(9) . . . . ?
O4 P2 P3 O6 -122.6(18) . . . . ?
O4 P2 O8 Er1 -104.3(10) . . . . ?
O4 P2 O8 P1 -165.6(6) . . . . ?
O4 P2 O8 P3 -37.1(6) . . . . ?
O4 P2 O8 O7 -164.5(7) . . . . ?
O4 P2 O8 O9 -38.2(8) . . . . ?
O4 P2 O2 P1 167.9(7) . . . . ?
O4 P2 O2 C6 -134(2) . . . . ?
O4 P3 O9 Er1 139.6(15) . . . . ?
O4 P3 O9 O7 -162.4(14) . . . 2_765 ?
O4 P3 O9 O8 79.2(15) . . . . ?
C13 C14 C9 F2 178.5(6) . . . . ?
C13 C14 C9 C10 -0.7(10) . . . . ?
C13 C12 C11 F3 180.0(6) . . . . ?
C13 C12 C11 C10 0.0(10) . . . . ?
O7 P1 O1 P2 86.5(7) . . . . ?
O7 P1 O1 C6 6(2) . . . . ?
O7 O9 O8 Er1 47.5(7) 2_765 . . . ?
O7 O9 O8 P2 -90.6(8) 2_765 . . . ?
O7 O9 O8 P1 -46.1(11) 2_765 . . . ?
O7 O9 O8 P3 -91.8(9) 2_765 . . . ?
O7 O9 O8 O7 5.9(12) 2_765 . . . ?
O9 P3 O4 P2 -85.8(9) . . . . ?
O9 P3 O4 C7 -1(4) . . . . ?
O9 P3 O5 C8 45(2) . . . . ?
O9 O7 O8 Er1 -46.9(6) 2_765 . . . ?
O9 O7 O8 P2 93.4(8) 2_765 . . . ?
O9 O7 O8 P1 94.6(8) 2_765 . . . ?
O9 O7 O8 P3 47.6(9) 2_765 . . . ?
O9 O7 O8 O9 -4.9(11) 2_765 . . . ?
O8 P2 P1 P3 -87.2(5) . . . 2_765 ?
O8 P2 P1 O7 -1.2(6) . . . . ?
O8 P2 P1 Co1 -123.4(4) . . . . ?
O8 P2 P1 O6 176(3) . . . 2_765 ?
O8 P2 P1 O1 111.5(6) . . . . ?
O8 P2 P1 O2 108.7(10) . . . . ?
O8 P2 P3 P1 88.8(5) . . . 2_765 ?
O8 P2 P3 O4 -112.0(10) . . . . ?
O8 P2 P3 O9 1.1(7) . . . . ?
O8 P2 P3 Co1 125.2(5) . . . . ?
O8 P2 P3 O5 -134(2) . . . . ?
O8 P2 P3 O6 125.4(16) . . . . ?
O8 P2 P3 O3 -107.9(6) . . . . ?
O8 P2 O3 P3 78.5(5) . . . . ?
O8 P2 O3 C7 19.6(19) . . . . ?
O8 P2 O2 P1 -85.1(7) . . . . ?
O8 P2 O2 C6 -27(3) . . . . ?
O8 P1 O7 Er1 -54.4(7) . . . . ?
O8 P1 O7 O9 -115.5(8) . . . 2_765 ?
O8 P1 O1 P2 39.9(4) . . . . ?
O8 P1 O1 C6 -40.5(18) . . . . ?
O8 P3 O4 P2 -40.6(4) . . . . ?
O8 P3 O4 C7 44(3) . . . . ?
O8 P3 O9 Er1 60.3(9) . . . . ?
O8 P3 O9 O7 118.3(8) . . . 2_765 ?
O8 P3 O5 C8 75(3) . . . . ?
Co1 P2 P1 P3 36.2(3) . . . 2_765 ?
Co1 P2 P1 O7 122.2(4) . . . . ?
Co1 P2 P1 O8 123.4(4) . . . . ?
Co1 P2 P1 O6 -60(3) . . . 2_765 ?
Co1 P2 P1 O1 -125.1(5) . . . . ?
Co1 P2 P1 O2 -128.0(9) . . . . ?
Co1 P2 P3 P1 -36.4(3) . . . 2_765 ?
Co1 P2 P3 O4 122.8(9) . . . . ?
Co1 P2 P3 O9 -124.1(5) . . . . ?
Co1 P2 P3 O8 -125.2(5) . . . . ?
Co1 P2 P3 O5 100(2) . . . . ?
Co1 P2 P3 O6 0.2(15) . . . . ?
Co1 P2 P3 O3 126.9(4) . . . . ?
Co1 P2 O8 Er1 -4.6(13) . . . . ?
Co1 P2 O8 P1 -65.9(4) . . . . ?
Co1 P2 O8 P3 62.6(4) . . . . ?
Co1 P2 O8 O7 -64.8(7) . . . . ?
Co1 P2 O8 O9 61.5(8) . . . . ?
Co1 P2 O3 P3 -55.5(4) . . . . ?
Co1 P2 O3 C7 -114.4(16) . . . . ?
Co1 P2 O2 P1 61.6(7) . . . . ?
Co1 P2 O2 C6 119.9(19) . . . . ?
Co1 P1 O7 Er1 7.2(11) . . . . ?
Co1 P1 O7 O9 -53.9(7) . . . 2_765 ?
Co1 P1 O7 O8 61.6(7) . . . . ?
Co1 P1 O1 P2 -52.2(4) . . . . ?
Co1 P1 O1 C6 -132.5(15) . . . . ?
Co1 P3 O4 P2 54.8(6) . . . . ?
Co1 P3 O4 C7 139(3) . . . . ?
Co1 P3 O9 Er1 1.5(14) . . . . ?
Co1 P3 O9 O7 59.5(8) . . . 2_765 ?
Co1 P3 O9 O8 -58.8(8) . . . . ?
Co1 P3 O5 C8 -97(2) . . . . ?
Co1 C3 C4 C5 60.3(5) . . . . ?
Co1 C3 C2 C1 -60.9(5) . . . . ?
Co1 C4 C5 C1 59.4(5) . . . . ?
Co1 C5 C1 C2 59.4(5) . . . . ?
Co1 C1 C2 C3 60.3(5) . . . . ?
O5 P3 O9 Er1 -140.3(13) . . . . ?
O5 P3 O9 O7 -82.3(12) . . . 2_765 ?
O5 P3 O9 O8 159.4(12) . . . . ?
O6 P1 O7 Er1 127.6(12) 2_765 . . . ?
O6 P1 O7 O9 66.5(11) 2_765 . . 2_765 ?
O6 P1 O7 O8 -178.0(10) 2_765 . . . ?
O6 P3 O4 P2 155.7(7) . . . . ?
O6 P3 O4 C7 -120(3) . . . . ?
O6 P3 O9 Er1 -98.0(11) . . . . ?
O6 P3 O9 O7 -40.0(8) . . . 2_765 ?
O6 P3 O9 O8 -158.3(8) . . . . ?
O3 P2 P1 P3 144.5(15) . . . 2_765 ?
O3 P2 P1 O7 -129.5(15) . . . . ?
O3 P2 P1 O8 -128.3(16) . . . . ?
O3 P2 P1 Co1 108.3(15) . . . . ?
O3 P2 P1 O1 -16.8(16) . . . . ?
O3 P2 P3 P1 -163.4(5) . . . 2_765 ?
O3 P2 P3 O9 109.0(7) . . . . ?
O3 P2 P3 O8 107.9(6) . . . . ?
O3 P2 P3 Co1 -126.9(4) . . . . ?
O3 P2 P3 O5 -27(2) . . . . ?
O3 P2 O8 Er1 -135.3(10) . . . . ?
O3 P2 O8 P1 163.5(7) . . . . ?
O3 P2 O8 P3 -68.1(6) . . . . ?
O3 P2 O8 O7 164.5(7) . . . . ?
O3 P2 O8 O9 -69.1(8) . . . . ?
O3 P3 O9 Er1 108.7(9) . . . . ?
O3 P3 O9 O7 166.7(6) . . . 2_765 ?
O3 P3 O9 O8 48.3(7) . . . . ?
O3 P3 O5 C8 156.5(18) . . . . ?
O1 P2 P1 P3 161.3(6) . . . 2_765 ?
O1 P2 P1 O7 -112.7(7) . . . . ?
O1 P2 P1 O8 -111.5(6) . . . . ?
O1 P2 P1 Co1 125.1(5) . . . . ?
O1 P2 P3 P1 -63(3) . . . 2_765 ?
O1 P2 P3 O9 -150(3) . . . . ?
O1 P2 P3 O8 -152(3) . . . . ?
O1 P2 P3 Co1 -26(3) . . . . ?
O1 P2 P3 O5 74(4) . . . . ?
O1 P2 P3 O3 101(3) . . . . ?
O1 P2 O8 Er1 107.8(10) . . . . ?
O1 P2 O8 P1 46.5(5) . . . . ?
O1 P2 O8 P3 175.0(6) . . . . ?
O1 P2 O8 O7 47.6(7) . . . . ?
O1 P2 O8 O9 173.9(7) . . . . ?
O1 P2 O3 P3 -169.2(5) . . . . ?
O1 P2 O3 C7 131.9(16) . . . . ?
O1 P1 O7 Er1 -128.1(10) . . . . ?
O1 P1 O7 O9 170.8(9) . . . 2_765 ?
O1 P1 O7 O8 -73.7(10) . . . . ?
O2 P2 P1 P3 164.2(9) . . . 2_765 ?
O2 P2 P1 O7 -109.9(10) . . . . ?
O2 P2 P1 O8 -108.7(10) . . . . ?
O2 P2 P1 Co1 128.0(9) . . . . ?
O2 P2 P1 O6 68(3) . . . 2_765 ?
O2 P2 P3 P1 -155.2(17) . . . 2_765 ?
O2 P2 P3 O4 4.0(19) . . . . ?
O2 P2 P3 O9 117.1(17) . . . . ?
O2 P2 P3 O8 116.0(18) . . . . ?
O2 P2 P3 Co1 -118.8(17) . . . . ?
O2 P2 P3 O6 -119(2) . . . . ?
O2 P2 O8 Er1 142.8(12) . . . . ?
O2 P2 O8 P1 81.5(11) . . . . ?
O2 P2 O8 P3 -150.0(11) . . . . ?
O2 P2 O8 O7 82.6(11) . . . . ?
O2 P2 O8 O9 -151.1(11) . . . . ?
O2 P1 O7 Er1 -96.5(10) . . . . ?
O2 P1 O7 O9 -157.6(8) . . . 2_765 ?
O2 P1 O7 O8 -42.1(8) . . . . ?
C3 C4 C5 Co1 -59.4(5) . . . . ?
C3 C4 C5 C1 0.0 . . . . ?
C4 C3 C2 Co1 60.9(5) . . . . ?
C4 C3 C2 C1 0.0 . . . . ?
C4 C5 C1 Co1 -59.4(5) . . . . ?
C4 C5 C1 C2 0.0 . . . . ?
C5 C1 C2 Co1 -60.3(5) . . . . ?
C5 C1 C2 C3 0.0 . . . . ?
C2 C3 C4 Co1 -60.3(5) . . . . ?
C2 C3 C4 C5 0.0 . . . . ?

_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
####################################################################### 
# 
# 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_1_sq_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2451475'
loop_
_audit_author_name
_audit_author_address
'Mengxin Wang '
;Peking University
China
;
_audit_update_record             
;
2025-05-15 deposited with the CCDC.	2026-04-17 downloaded from the CCDC.
;
_audit_creation_date             2025-05-06
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.04.05 svn.rf049d14d for OlexSys, GUI svn.r7205)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C55 H31 Co Er F20 N4 O9 P3'
_chemical_formula_sum            'C55 H31 Co Er F20 N4 O9 P3'
_chemical_formula_weight         1590.94
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Er Er -0.2586 4.9576 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'
P P 0.1023 0.0942 '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      orthorhombic
_space_group_IT_number           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z'
'-x-1/2, y-1/2, z-1/2'

# end Validation Reply Form
_cell_length_a                   19.6546(2)
_cell_length_b                   22.8703(3)
_cell_length_c                   15.5652(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6996.66(15)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    43179
_cell_measurement_temperature    90.8(3)
_cell_measurement_theta_max      30.8040
_cell_measurement_theta_min      1.8740
_shelx_estimated_absorpt_T_max   0.740
_shelx_estimated_absorpt_T_min   0.567
_exptl_absorpt_coefficient_mu    1.600
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.79696
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.93a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.510
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3124
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0329
_diffrn_reflns_av_unetI/netI     0.0224
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.910
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            84715
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.910
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.810
_diffrn_reflns_theta_min         1.583
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      90.8(3)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.910
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -11.00  78.00   0.50    0.50    --   17.30  57.00 -60.00  178
  2  ω    -13.00  68.00   0.50    0.50    --   17.30  57.00-180.00  162
  3  ω    -70.00  87.00   0.50    0.50    --   17.30   0.00 120.00  314
  4  ω     49.00 100.00   0.50    0.50    --   17.30-178.00  60.00  102
  5  ω    -13.00  29.00   0.50    0.50    --  -18.55 -99.00   0.00   84
  6  ω    -21.00  23.00   0.50    0.50    --  -18.55 -99.00  60.00   88
  7  ω    -10.00  64.00   0.50    0.50    --  -18.55  37.00  30.00  148
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0048374000
_diffrn_orient_matrix_UB_12      0.0018117000
_diffrn_orient_matrix_UB_13      0.0450816000
_diffrn_orient_matrix_UB_21      0.0332944000
_diffrn_orient_matrix_UB_22      0.0110943000
_diffrn_orient_matrix_UB_23      -0.0066345000
_diffrn_orient_matrix_UB_31      -0.0130792000
_diffrn_orient_matrix_UB_32      0.0288983000
_diffrn_orient_matrix_UB_33      -0.0002607000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7859
_reflns_number_total             10202
_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       'CrysAlisPro 1.171.42.93a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.93a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.93a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.131
_refine_diff_density_min         -0.874
_refine_diff_density_rms         0.081
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     490
_refine_ls_number_reflns         10202
_refine_ls_number_restraints     24
_refine_ls_R_factor_all          0.0400
_refine_ls_R_factor_gt           0.0276
_refine_ls_restrained_S_all      1.112
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0355P)²+5.4421P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0709
_refine_ls_wR_factor_ref         0.0772
_refine_special_details          ?
_olex2_refinement_description    
;
1. Uiso/Uaniso restraints and constraints
Uanis(O6) \\sim Ueq, Uanis(O5) \\sim Ueq, Uanis(O9) \\sim Ueq, Uanis(O10) \\sim
Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.02
Uanis(C25) = Uanis(C29) = Uanis(C24) = Uanis(C30) = Uanis(C23) = Uanis(C31)
2. Others
 Sof(P2)=Sof(H28D)=Sof(H28E)=Sof(H28F)=Sof(H26D)=Sof(H26E)=Sof(H26F)=Sof(H27D)=
 Sof(H27E)=Sof(H27F)=Sof(O2)=Sof(O9)=Sof(O8)=Sof(O5)=1-FVAR(1)
 Sof(P4)=Sof(O4)=0.5*(1-FVAR(2))
 Sof(P1)=Sof(O1)=0.5*FVAR(2)
 Sof(P3)=Sof(O3)=Sof(H28A)=Sof(H28B)=Sof(H28C)=Sof(H26A)=Sof(H26B)=Sof(H26C)=
 Sof(H27A)=Sof(H27B)=Sof(H27C)=Sof(O6)=Sof(O7)=Sof(O10)=FVAR(1)
 Sof(C29)=Sof(H29)=Sof(C30)=Sof(H30)=1-FVAR(2)
 Sof(C31)=Sof(H31)=0.5*(1-FVAR(3))
 Sof(C25)=Sof(H25)=0.5*FVAR(3)
 Sof(C23)=Sof(H23)=Sof(C24)=Sof(H24)=FVAR(2)
3.a Ternary CH refined with riding coordinates:
 C23(H23), C24(H24), C25(H25), C29(H29), C31(H31), C30(H30)
3.b Aromatic/amide H refined with riding coordinates:
 C11(H11), C12(H12), C1(H1), C22(H22)
3.c Idealised Me refined as rotating group:
 C28(H28D,H28E,H28F), C28(H28A,H28B,H28C), C26(H26A,H26B,H26C), C26(H26D,H26E,
 H26F), C27(H27A,H27B,H27C), C27(H27D,H27E,H27F)
;
_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 0.42953(2) 0.750000 0.49690(2) 0.01103(4) Uani 1 2 d S T P . .
Co1 Co 0.64445(2) 0.750000 0.50317(2) 0.02040(8) Uani 1 2 d S T P . .
P1 P 0.58254(6) 0.750000 0.61520(8) 0.0228(3) Uani 0.6005(11) 2 d S T P A 1
P3 P 0.58278(4) 0.81812(4) 0.44402(6) 0.0261(2) Uani 0.6005(11) 1 d . . P A 1
F6 F 0.45991(6) 0.55448(6) 0.29666(9) 0.0330(3) Uani 1 1 d . . . . .
F1 F 0.23446(6) 0.63515(5) 0.74150(9) 0.0298(3) Uani 1 1 d . . . . .
F5 F 0.45226(7) 0.55433(6) 0.69806(9) 0.0346(3) Uani 1 1 d . . . . .
F10 F 0.24369(6) 0.63487(5) 0.24051(9) 0.0311(3) Uani 1 1 d . . . . .
F4 F 0.42468(8) 0.47190(7) 0.81741(11) 0.0472(4) Uani 1 1 d . . . . .
F2 F 0.20855(7) 0.55458(6) 0.86132(10) 0.0427(4) Uani 1 1 d . . . . .
F9 F 0.22226(8) 0.55397(6) 0.11938(10) 0.0443(4) Uani 1 1 d . . . . .
F3 F 0.30328(8) 0.47114(6) 0.89866(9) 0.0435(4) Uani 1 1 d . . . . .
F7 F 0.43702(8) 0.47202(7) 0.17594(11) 0.0470(4) Uani 1 1 d . . . . .
F8 F 0.31848(9) 0.47088(6) 0.08763(9) 0.0457(4) Uani 1 1 d . . . . .
P4 P 0.58723(9) 0.750000 0.38851(11) 0.0222(4) Uani 0.3995(11) 2 d S T P A 2
P2 P 0.58019(7) 0.81801(7) 0.55940(10) 0.0302(4) Uani 0.3995(11) 1 d . . P A 2
N1 N 0.37235(11) 0.750000 0.36272(14) 0.0153(4) Uani 1 2 d S T P A .
C11 C 0.34719(10) 0.56569(8) 0.53721(13) 0.0193(4) Uani 1 1 d . . . . .
H11 H 0.339091 0.532909 0.573263 0.023 Uiso 1 1 calc R U . . .
C12 C 0.34908(10) 0.56571(8) 0.45072(12) 0.0187(4) Uani 1 1 d . . . . .
H12 H 0.342689 0.532930 0.414114 0.022 Uiso 1 1 calc R U . . .
N2 N 0.36970(8) 0.66040(7) 0.49480(9) 0.0140(3) Uani 1 1 d . . . . .
C3 C 0.35837(9) 0.64420(8) 0.65061(11) 0.0155(3) Uani 1 1 d . . . . .
C14 C 0.36440(9) 0.64420(8) 0.33837(11) 0.0153(3) Uani 1 1 d . . . . .
N3 N 0.36631(11) 0.750000 0.62665(14) 0.0152(4) Uani 1 2 d S T P A .
C1 C 0.35869(10) 0.72041(8) 0.76806(11) 0.0185(4) Uani 1 1 d . . . . .
H1 H 0.356701 0.695664 0.817021 0.022 Uiso 1 1 calc R U . . .
C6 C 0.37818(12) 0.51259(10) 0.79811(14) 0.0295(5) Uani 1 1 d . . . . .
C15 C 0.35328(10) 0.59837(8) 0.27144(11) 0.0162(3) Uani 1 1 d . . . . .
C4 C 0.34496(10) 0.59847(8) 0.71673(12) 0.0174(4) Uani 1 1 d . . . . .
C22 C 0.36774(10) 0.72039(8) 0.22068(12) 0.0180(4) Uani 1 1 d . . . . .
H22 H 0.366799 0.695615 0.171705 0.022 Uiso 1 1 calc R U . . .
C21 C 0.36945(9) 0.70216(8) 0.30959(11) 0.0153(3) Uani 1 1 d . . . . .
C10 C 0.35985(9) 0.62514(8) 0.56472(11) 0.0152(3) Uani 1 1 d . . . . .
C2 C 0.36228(9) 0.70209(8) 0.67941(11) 0.0158(3) Uani 1 1 d . . . . .
C13 C 0.36272(9) 0.62520(8) 0.42420(12) 0.0153(3) Uani 1 1 d . . . . .
C17 C 0.38983(12) 0.51263(9) 0.19200(14) 0.0291(5) Uani 1 1 d . . . . .
C18 C 0.32948(13) 0.51207(9) 0.14697(14) 0.0306(5) Uani 1 1 d . . . . .
C7 C 0.31641(12) 0.51230(9) 0.83986(14) 0.0291(5) Uani 1 1 d . . . . .
C9 C 0.28328(10) 0.59626(8) 0.75970(13) 0.0210(4) Uani 1 1 d . . . . .
C8 C 0.26878(11) 0.55435(9) 0.82102(14) 0.0266(5) Uani 1 1 d . . . . .
C20 C 0.29313(10) 0.59619(8) 0.22507(13) 0.0218(4) Uani 1 1 d . . . . .
C5 C 0.39184(11) 0.55516(9) 0.73735(13) 0.0237(4) Uani 1 1 d . . . . .
C19 C 0.28112(12) 0.55406(9) 0.16310(14) 0.0282(5) Uani 1 1 d . . . . .
C16 C 0.40099(10) 0.55551(9) 0.25353(13) 0.0219(4) Uani 1 1 d . . . . .
O3 O 0.50667(11) 0.81205(9) 0.44040(14) 0.0190(5) Uani 0.6005(11) 1 d . . P A 1
O1 O 0.50602(16) 0.750000 0.6071(2) 0.0218(7) Uani 0.6005(11) 2 d S T P A 1
C28 C 0.56959(15) 0.83742(17) 0.7245(2) 0.0583(9) Uani 1 1 d . . . . .
H28D H 0.520548 0.839735 0.713659 0.087 Uiso 0.3995(11) 1 calc R U P A 2
H28E H 0.584646 0.872906 0.754209 0.087 Uiso 0.3995(11) 1 calc R U P A 2
H28F H 0.579350 0.803204 0.760313 0.087 Uiso 0.3995(11) 1 calc R U P A 2
H28A H 0.572478 0.876291 0.698221 0.087 Uiso 0.6005(11) 1 calc R U P A 1
H28B H 0.589231 0.838693 0.782314 0.087 Uiso 0.6005(11) 1 calc R U P A 1
H28C H 0.521815 0.825414 0.728059 0.087 Uiso 0.6005(11) 1 calc R U P A 1
C26 C 0.57965(16) 0.8380(2) 0.2793(2) 0.0685(11) Uani 1 1 d . . . . .
H26A H 0.592585 0.804955 0.242658 0.103 Uiso 0.6005(11) 1 calc R U P A 1
H26B H 0.594021 0.874619 0.252161 0.103 Uiso 0.6005(11) 1 calc R U P A 1
H26C H 0.530162 0.838248 0.286984 0.103 Uiso 0.6005(11) 1 calc R U P A 1
H26D H 0.604189 0.841686 0.224764 0.103 Uiso 0.3995(11) 1 calc R U P A 2
H26E H 0.578191 0.876074 0.308072 0.103 Uiso 0.3995(11) 1 calc R U P A 2
H26F H 0.533150 0.824486 0.268188 0.103 Uiso 0.3995(11) 1 calc R U P A 2
C27 C 0.5558(2) 0.92306(16) 0.50165(19) 0.0581(9) Uani 1 1 d . . . . .
H27A H 0.552018 0.949811 0.452704 0.087 Uiso 0.6005(11) 1 calc R U P A 1
H27B H 0.572304 0.944566 0.551978 0.087 Uiso 0.6005(11) 1 calc R U P A 1
H27C H 0.511100 0.906196 0.514302 0.087 Uiso 0.6005(11) 1 calc R U P A 1
H27D H 0.574904 0.943205 0.451575 0.087 Uiso 0.3995(11) 1 calc R U P A 2
H27E H 0.551784 0.950654 0.549548 0.087 Uiso 0.3995(11) 1 calc R U P A 2
H27F H 0.510753 0.907595 0.487229 0.087 Uiso 0.3995(11) 1 calc R U P A 2
C23 C 0.7300(2) 0.7805(3) 0.5650(3) 0.0380(7) Uani 0.593(4) 1 d . . P A 1
H23 H 0.730902 0.806369 0.616780 0.046 Uiso 0.593(4) 1 calc R U P A 1
C24 C 0.7314(2) 0.7989(3) 0.4780(3) 0.0380(7) Uani 0.593(4) 1 d . . P A 1
H24 H 0.732152 0.840474 0.457916 0.046 Uiso 0.593(4) 1 calc R U P A 1
O2 O 0.50413(16) 0.81227(14) 0.5575(2) 0.0180(7) Uani 0.3995(11) 1 d . . P A 2
C25 C 0.7297(3) 0.750000 0.4252(5) 0.0380(7) Uani 0.593(4) 2 d S T P A 1
H25 H 0.730062 0.750001 0.360969 0.046 Uiso 0.593(4) 2 calc R U P A 1
O4 O 0.5103(2) 0.750000 0.3916(3) 0.0233(11) Uani 0.3995(11) 2 d S T P A 2
O6 O 0.6090(2) 0.8328(3) 0.3536(3) 0.0743(15) Uani 0.6005(11) 1 d . U P A 1
O9 O 0.6021(4) 0.8326(4) 0.6510(4) 0.0610(18) Uani 0.3995(11) 1 d . U P A 2
O7 O 0.6010(3) 0.8789(3) 0.4819(4) 0.0662(19) Uani 0.6005(11) 1 d . . P A 1
O8 O 0.5987(5) 0.8770(4) 0.5254(5) 0.060(3) Uani 0.3995(11) 1 d . . P A 2
O10 O 0.6036(2) 0.7996(2) 0.6771(3) 0.0691(14) Uani 0.6005(11) 1 d . U P A 1
O5 O 0.6109(3) 0.8003(3) 0.3284(5) 0.0547(18) Uani 0.3995(11) 1 d . U P A 2
C29 C 0.7326(3) 0.7811(4) 0.4483(5) 0.0380(7) Uani 0.407(4) 1 d . . P A 2
H29 H 0.736322 0.807267 0.397083 0.046 Uiso 0.407(4) 1 calc R U P A 2
C31 C 0.7254(4) 0.750000 0.5884(7) 0.0380(7) Uani 0.407(4) 2 d S T P A 2
H31 H 0.722254 0.750000 0.652507 0.046 Uiso 0.407(4) 2 calc R U P A 2
C30 C 0.7305(3) 0.7986(4) 0.5362(5) 0.0380(7) Uani 0.407(4) 1 d . . P A 2
H30 H 0.729889 0.840018 0.556779 0.046 Uiso 0.407(4) 1 calc R U P A 2


_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 N1 2.372(2) . ?
Er1 N2 2.3628(15) 7_575 ?
Er1 N2 2.3628(15) . ?
Er1 N3 2.371(2) . ?
Er1 O3 2.255(2) . ?
Er1 O3 2.255(2) 7_575 ?
Er1 O1 2.280(3) . ?
Er1 O2 2.251(3) . ?
Er1 O2 2.251(3) 7_575 ?
Er1 O4 2.281(5) . ?
Co1 P1 2.1263(12) . ?
Co1 P4 2.1095(18) . ?
Co1 C23 2.059(4) . ?
Co1 C23 2.059(4) 7_575 ?
Co1 C24 2.081(5) 7_575 ?
Co1 C24 2.081(5) . ?
Co1 C25 2.070(6) . ?
Co1 C29 2.058(7) . ?
Co1 C29 2.059(7) 7_575 ?
Co1 C31 2.071(9) . ?
Co1 C30 2.088(7) . ?
Co1 C30 2.088(7) 7_575 ?
P1 O1 1.509(3) . ?
P1 O10 1.544(4) 7_575 ?
P1 O10 1.544(4) . ?
P3 O3 1.503(2) . ?
P3 O6 1.536(4) . ?
P3 O7 1.551(6) . ?
F6 C16 1.339(2) . ?
F1 C9 1.339(2) . ?
F5 C5 1.336(2) . ?
F10 C20 1.336(2) . ?
F4 C6 1.338(2) . ?
F2 C8 1.340(2) . ?
F9 C19 1.342(2) . ?
F3 C7 1.338(2) . ?
F7 C17 1.336(2) . ?
F8 C18 1.337(2) . ?
P4 O4 1.514(5) . ?
P4 O5 1.553(6) . ?
P4 O5 1.553(6) 7_575 ?
P2 O2 1.501(3) . ?
P2 O9 1.526(6) . ?
P2 O8 1.494(9) . ?
N1 C21 1.373(2) 7_575 ?
N1 C21 1.373(2) . ?
C11 H11 0.9500 . ?
C11 C12 1.347(3) . ?
C11 C10 1.447(2) . ?
C12 H12 0.9500 . ?
C12 C13 1.447(2) . ?
N2 C10 1.369(2) . ?
N2 C13 1.369(2) . ?
C3 C4 1.491(2) . ?
C3 C10 1.406(2) . ?
C3 C2 1.400(2) . ?
C14 C15 1.494(2) . ?
C14 C21 1.403(2) . ?
C14 C13 1.405(2) . ?
N3 C2 1.372(2) . ?
N3 C2 1.372(2) 7_575 ?
C1 C1 1.353(4) 7_575 ?
C1 H1 0.9500 . ?
C1 C2 1.444(2) . ?
C6 C7 1.377(3) . ?
C6 C5 1.384(3) . ?
C15 C20 1.386(3) . ?
C15 C16 1.385(3) . ?
C4 C9 1.385(3) . ?
C4 C5 1.390(3) . ?
C22 C22 1.354(4) 7_575 ?
C22 H22 0.9500 . ?
C22 C21 1.446(2) . ?
C17 C18 1.378(3) . ?
C17 C16 1.388(3) . ?
C18 C19 1.374(3) . ?
C7 C8 1.374(3) . ?
C9 C8 1.382(3) . ?
C20 C19 1.384(3) . ?
C28 H28D 0.9800 . ?
C28 H28E 0.9800 . ?
C28 H28F 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C28 O9 1.315(7) . ?
C28 O10 1.319(5) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C26 H26D 0.9800 . ?
C26 H26E 0.9800 . ?
C26 H26F 0.9800 . ?
C26 O6 1.299(5) . ?
C26 O5 1.306(7) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C27 H27D 0.9800 . ?
C27 H27E 0.9800 . ?
C27 H27F 0.9800 . ?
C27 O7 1.379(8) . ?
C27 O8 1.400(11) . ?
C23 C23 1.394(12) 7_575 ?
C23 H23 1.0000 . ?
C23 C24 1.419(7) . ?
C24 H24 1.0000 . ?
C24 C25 1.389(7) . ?
C25 H25 1.0000 . ?
C29 C29 1.422(18) 7_575 ?
C29 H29 1.0000 . ?
C29 C30 1.426(12) . ?
C31 H31 1.0000 . ?
C31 C30 1.380(10) 7_575 ?
C31 C30 1.380(10) . ?
C30 H30 1.0000 . ?

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
N2 Er1 N1 75.64(4) 7_575 . ?
N2 Er1 N1 75.64(4) . . ?
N2 Er1 N2 120.28(8) . 7_575 ?
N2 Er1 N3 75.58(4) . . ?
N2 Er1 N3 75.58(4) 7_575 . ?
N3 Er1 N1 120.11(8) . . ?
O3 Er1 N1 88.58(7) 7_575 . ?
O3 Er1 N1 88.58(7) . . ?
O3 Er1 N2 77.49(7) 7_575 . ?
O3 Er1 N2 151.04(7) 7_575 7_575 ?
O3 Er1 N2 77.49(7) . 7_575 ?
O3 Er1 N2 151.04(7) . . ?
O3 Er1 N3 133.19(6) . . ?
O3 Er1 N3 133.19(6) 7_575 . ?
O3 Er1 O3 77.99(11) 7_575 . ?
O3 Er1 O1 81.38(8) . . ?
O3 Er1 O1 81.38(8) 7_575 . ?
O1 Er1 N1 167.05(10) . . ?
O1 Er1 N2 109.79(5) . . ?
O1 Er1 N2 109.79(5) . 7_575 ?
O1 Er1 N3 72.84(9) . . ?
O2 Er1 N1 132.65(9) . . ?
O2 Er1 N1 132.65(9) 7_575 . ?
O2 Er1 N2 77.37(9) 7_575 . ?
O2 Er1 N2 151.48(9) . . ?
O2 Er1 N3 89.11(9) . . ?
O2 Er1 N3 89.11(9) 7_575 . ?
O2 Er1 O2 78.50(17) 7_575 . ?
O2 Er1 O4 81.25(12) . . ?
O2 Er1 O4 81.25(12) 7_575 . ?
O4 Er1 N1 72.36(13) . . ?
O4 Er1 N2 109.65(6) . . ?
O4 Er1 N3 167.52(13) . . ?
C23 Co1 P1 94.80(13) 7_575 . ?
C23 Co1 P1 94.80(13) . . ?
C23 Co1 C23 39.6(3) . 7_575 ?
C23 Co1 C24 40.10(18) 7_575 7_575 ?
C23 Co1 C24 66.4(2) 7_575 . ?
C23 Co1 C24 66.4(2) . 7_575 ?
C23 Co1 C24 40.10(18) . . ?
C23 Co1 C25 67.2(2) . . ?
C23 Co1 C25 67.2(2) 7_575 . ?
C23 Co1 C30 53.4(3) . 7_575 ?
C23 Co1 C30 16.9(2) 7_575 7_575 ?
C24 Co1 P1 128.66(15) 7_575 . ?
C24 Co1 P1 128.66(15) . . ?
C24 Co1 C24 65.1(3) . 7_575 ?
C24 Co1 C30 25.1(3) 7_575 7_575 ?
C24 Co1 C30 70.6(3) . 7_575 ?
C25 Co1 P1 160.80(19) . . ?
C25 Co1 C24 39.09(18) . 7_575 ?
C25 Co1 C24 39.09(18) . . ?
C25 Co1 C30 59.2(3) . 7_575 ?
C29 Co1 P4 95.6(2) . . ?
C29 Co1 P4 95.6(2) 7_575 . ?
C29 Co1 C31 67.6(3) 7_575 . ?
C29 Co1 C31 67.6(3) . . ?
C29 Co1 C30 66.7(3) 7_575 . ?
C29 Co1 C30 40.2(3) 7_575 7_575 ?
C29 Co1 C30 40.2(3) . . ?
C29 Co1 C30 66.7(3) . 7_575 ?
C31 Co1 P4 162.0(3) . . ?
C31 Co1 C30 38.8(2) . . ?
C31 Co1 C30 38.8(2) . 7_575 ?
C30 Co1 P4 129.8(2) . . ?
C30 Co1 P4 129.8(2) 7_575 . ?
C30 Co1 C30 64.3(5) . 7_575 ?
O1 P1 Co1 120.09(13) . . ?
O1 P1 O10 108.62(19) . . ?
O1 P1 O10 108.62(19) . 7_575 ?
O10 P1 Co1 111.02(19) . . ?
O10 P1 Co1 111.01(19) 7_575 . ?
O10 P1 O10 94.4(5) . 7_575 ?
O3 P3 Co1 120.24(9) . . ?
O3 P3 O6 108.7(2) . . ?
O3 P3 O7 109.0(2) . . ?
O6 P3 Co1 110.9(2) . . ?
O6 P3 O7 94.3(3) . . ?
O7 P3 Co1 110.6(2) . . ?
O4 P4 Co1 120.4(2) . . ?
O4 P4 O5 108.5(3) . . ?
O5 P4 Co1 110.5(3) . . ?
O5 P4 Co1 110.5(3) 7_575 . ?
O2 P2 Co1 120.34(14) . . ?
O2 P2 O9 108.6(3) . . ?
O9 P2 Co1 111.5(3) . . ?
O8 P2 Co1 111.0(3) . . ?
O8 P2 O2 108.4(4) . . ?
O8 P2 O9 93.7(5) . . ?
C21 N1 Er1 123.38(11) 7_575 . ?
C21 N1 Er1 123.38(11) . . ?
C21 N1 C21 105.7(2) 7_575 . ?
C12 C11 H11 126.5 . . ?
C12 C11 C10 106.91(16) . . ?
C10 C11 H11 126.5 . . ?
C11 C12 H12 126.6 . . ?
C11 C12 C13 106.89(16) . . ?
C13 C12 H12 126.6 . . ?
C10 N2 Er1 124.79(11) . . ?
C10 N2 C13 106.11(15) . . ?
C13 N2 Er1 124.82(11) . . ?
C10 C3 C4 116.26(16) . . ?
C2 C3 C4 116.88(16) . . ?
C2 C3 C10 126.62(16) . . ?
C21 C14 C15 116.79(16) . . ?
C21 C14 C13 126.69(16) . . ?
C13 C14 C15 116.27(16) . . ?
C2 N3 Er1 122.69(11) 7_575 . ?
C2 N3 Er1 122.69(11) . . ?
C2 N3 C2 106.0(2) . 7_575 ?
C1 C1 H1 126.6 7_575 . ?
C1 C1 C2 106.87(10) 7_575 . ?
C2 C1 H1 126.6 . . ?
F4 C6 C7 119.52(19) . . ?
F4 C6 C5 120.7(2) . . ?
C7 C6 C5 119.8(2) . . ?
C20 C15 C14 120.87(17) . . ?
C16 C15 C14 122.54(17) . . ?
C16 C15 C20 116.58(17) . . ?
C9 C4 C3 120.90(17) . . ?
C9 C4 C5 116.26(17) . . ?
C5 C4 C3 122.82(17) . . ?
C22 C22 H22 126.6 7_575 . ?
C22 C22 C21 106.76(10) 7_575 . ?
C21 C22 H22 126.6 . . ?
N1 C21 C14 124.31(16) . . ?
N1 C21 C22 110.35(16) . . ?
C14 C21 C22 125.21(16) . . ?
N2 C10 C11 110.04(15) . . ?
N2 C10 C3 125.18(16) . . ?
C3 C10 C11 124.69(16) . . ?
C3 C2 C1 125.30(16) . . ?
N3 C2 C3 124.54(16) . . ?
N3 C2 C1 110.07(16) . . ?
N2 C13 C12 110.04(16) . . ?
N2 C13 C14 125.37(16) . . ?
C14 C13 C12 124.49(16) . . ?
F7 C17 C18 119.73(19) . . ?
F7 C17 C16 120.7(2) . . ?
C18 C17 C16 119.57(19) . . ?
F8 C18 C17 119.8(2) . . ?
F8 C18 C19 120.4(2) . . ?
C19 C18 C17 119.74(19) . . ?
F3 C7 C6 119.7(2) . . ?
F3 C7 C8 120.5(2) . . ?
C8 C7 C6 119.78(19) . . ?
F1 C9 C4 120.06(17) . . ?
F1 C9 C8 117.32(18) . . ?
C8 C9 C4 122.62(19) . . ?
F2 C8 C7 120.32(18) . . ?
F2 C8 C9 120.18(19) . . ?
C7 C8 C9 119.49(19) . . ?
F10 C20 C15 120.20(17) . . ?
F10 C20 C19 117.55(18) . . ?
C19 C20 C15 122.25(19) . . ?
F5 C5 C6 118.39(18) . . ?
F5 C5 C4 119.57(17) . . ?
C6 C5 C4 122.04(19) . . ?
F9 C19 C18 120.17(18) . . ?
F9 C19 C20 120.1(2) . . ?
C18 C19 C20 119.7(2) . . ?
F6 C16 C15 119.83(17) . . ?
F6 C16 C17 118.04(18) . . ?
C15 C16 C17 122.13(19) . . ?
P3 O3 Er1 135.43(13) . . ?
P1 O1 Er1 136.05(19) . . ?
H28D C28 H28E 109.5 . . ?
H28D C28 H28F 109.5 . . ?
H28E C28 H28F 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
O9 C28 H28D 109.5 . . ?
O9 C28 H28E 109.5 . . ?
O9 C28 H28F 109.5 . . ?
O10 C28 H28A 109.5 . . ?
O10 C28 H28B 109.5 . . ?
O10 C28 H28C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
H26D C26 H26E 109.5 . . ?
H26D C26 H26F 109.5 . . ?
H26E C26 H26F 109.5 . . ?
O6 C26 H26A 109.5 . . ?
O6 C26 H26B 109.5 . . ?
O6 C26 H26C 109.5 . . ?
O5 C26 H26D 109.5 . . ?
O5 C26 H26E 109.5 . . ?
O5 C26 H26F 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
H27D C27 H27E 109.5 . . ?
H27D C27 H27F 109.5 . . ?
H27E C27 H27F 109.5 . . ?
O7 C27 H27A 109.5 . . ?
O7 C27 H27B 109.5 . . ?
O7 C27 H27C 109.5 . . ?
O8 C27 H27D 109.5 . . ?
O8 C27 H27E 109.5 . . ?
O8 C27 H27F 109.5 . . ?
Co1 C23 H23 126.3 . . ?
C23 C23 Co1 70.22(16) 7_575 . ?
C23 C23 H23 126.3 7_575 . ?
C23 C23 C24 107.3(3) 7_575 . ?
C24 C23 Co1 70.8(3) . . ?
C24 C23 H23 126.3 . . ?
Co1 C24 H24 125.5 . . ?
C23 C24 Co1 69.1(3) . . ?
C23 C24 H24 125.5 . . ?
C25 C24 Co1 70.0(3) . . ?
C25 C24 C23 108.9(6) . . ?
C25 C24 H24 125.5 . . ?
P2 O2 Er1 135.43(19) . . ?
Co1 C25 H25 126.2 . . ?
C24 C25 Co1 70.9(3) 7_575 . ?
C24 C25 Co1 70.9(3) . . ?
C24 C25 C24 107.4(7) . 7_575 ?
C24 C25 H25 126.2 . . ?
C24 C25 H25 126.2 7_575 . ?
P4 O4 Er1 135.9(3) . . ?
C26 O6 P3 133.4(4) . . ?
C28 O9 P2 133.9(5) . . ?
C27 O7 P3 126.4(4) . . ?
C27 O8 P2 128.8(7) . . ?
C28 O10 P1 134.0(4) . . ?
C26 O5 P4 134.5(5) . . ?
Co1 C29 H29 126.8 . . ?
C29 C29 Co1 69.8(2) 7_575 . ?
C29 C29 H29 126.8 7_575 . ?
C29 C29 C30 106.3(5) 7_575 . ?
C30 C29 Co1 71.0(4) . . ?
C30 C29 H29 126.8 . . ?
Co1 C31 H31 126.3 . . ?
C30 C31 Co1 71.3(5) 7_575 . ?
C30 C31 Co1 71.3(5) . . ?
C30 C31 H31 126.3 7_575 . ?
C30 C31 H31 126.3 . . ?
C30 C31 C30 107.3(11) 7_575 . ?
Co1 C30 H30 125.0 . . ?
C29 C30 Co1 68.8(4) . . ?
C29 C30 H30 125.0 . . ?
C31 C30 Co1 70.0(5) . . ?
C31 C30 C29 109.9(9) . . ?
C31 C30 H30 125.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Er1 N1 C21 C14 36.0(3) . . . . ?
Er1 N1 C21 C22 -147.81(14) . . . . ?
Er1 N2 C10 C11 -156.77(12) . . . . ?
Er1 N2 C10 C3 26.5(3) . . . . ?
Er1 N2 C13 C12 156.66(12) . . . . ?
Er1 N2 C13 C14 -26.9(3) . . . . ?
Er1 N3 C2 C3 -37.5(3) . . . . ?
Er1 N3 C2 C1 145.86(14) . . . . ?
Co1 P1 O1 Er1 0.000(1) . . . . ?
Co1 P1 O10 C28 138.0(6) . . . . ?
Co1 P3 O3 Er1 8.6(2) . . . . ?
Co1 P3 O6 C26 130.8(6) . . . . ?
Co1 P3 O7 C27 -140.2(4) . . . . ?
Co1 P4 O4 Er1 0.000(1) . . . . ?
Co1 P4 O5 C26 -138.5(8) . . . . ?
Co1 P2 O2 Er1 -6.8(4) . . . . ?
Co1 P2 O9 C28 -130.4(8) . . . . ?
Co1 P2 O8 C27 139.5(6) . . . . ?
Co1 C23 C24 C25 -58.8(3) . . . . ?
Co1 C24 C25 C24 -61.9(4) . . . 7_575 ?
Co1 C29 C30 C31 57.9(5) . . . . ?
Co1 C31 C30 C29 -57.2(5) . . . . ?
F1 C9 C8 F2 -1.7(3) . . . . ?
F1 C9 C8 C7 177.8(2) . . . . ?
F10 C20 C19 F9 1.7(3) . . . . ?
F10 C20 C19 C18 -177.8(2) . . . . ?
F4 C6 C7 F3 -0.6(4) . . . . ?
F4 C6 C7 C8 179.3(2) . . . . ?
F4 C6 C5 F5 0.5(3) . . . . ?
F4 C6 C5 C4 -179.1(2) . . . . ?
F3 C7 C8 F2 -0.1(3) . . . . ?
F3 C7 C8 C9 -179.6(2) . . . . ?
F7 C17 C18 F8 0.1(3) . . . . ?
F7 C17 C18 C19 -179.6(2) . . . . ?
F7 C17 C16 F6 -0.7(3) . . . . ?
F7 C17 C16 C15 179.7(2) . . . . ?
F8 C18 C19 F9 0.1(3) . . . . ?
F8 C18 C19 C20 179.6(2) . . . . ?
C11 C12 C13 N2 0.7(2) . . . . ?
C11 C12 C13 C14 -175.82(18) . . . . ?
C12 C11 C10 N2 -0.4(2) . . . . ?
C12 C11 C10 C3 176.32(18) . . . . ?
C3 C4 C9 F1 0.7(3) . . . . ?
C3 C4 C9 C8 179.61(19) . . . . ?
C3 C4 C5 F5 1.2(3) . . . . ?
C3 C4 C5 C6 -179.1(2) . . . . ?
C14 C15 C20 F10 -0.8(3) . . . . ?
C14 C15 C20 C19 -179.56(19) . . . . ?
C14 C15 C16 F6 -0.5(3) . . . . ?
C14 C15 C16 C17 179.14(19) . . . . ?
C1 C1 C2 C3 -174.99(15) 7_575 . . . ?
C1 C1 C2 N3 1.65(17) 7_575 . . . ?
C6 C7 C8 F2 -179.9(2) . . . . ?
C6 C7 C8 C9 0.5(4) . . . . ?
C15 C14 C21 N1 172.73(18) . . . . ?
C15 C14 C21 C22 -2.9(3) . . . . ?
C15 C14 C13 C12 -2.0(3) . . . . ?
C15 C14 C13 N2 -177.95(17) . . . . ?
C15 C20 C19 F9 -179.50(19) . . . . ?
C15 C20 C19 C18 1.0(3) . . . . ?
C4 C3 C10 C11 2.1(3) . . . . ?
C4 C3 C10 N2 178.35(17) . . . . ?
C4 C3 C2 N3 -172.02(19) . . . . ?
C4 C3 C2 C1 4.1(3) . . . . ?
C4 C9 C8 F2 179.3(2) . . . . ?
C4 C9 C8 C7 -1.1(3) . . . . ?
C22 C22 C21 N1 -1.64(17) 7_575 . . . ?
C22 C22 C21 C14 174.48(15) 7_575 . . . ?
C21 N1 C21 C14 -173.57(12) 7_575 . . . ?
C21 N1 C21 C22 2.6(3) 7_575 . . . ?
C21 C14 C15 C20 -66.7(2) . . . . ?
C21 C14 C15 C16 114.7(2) . . . . ?
C21 C14 C13 C12 172.02(18) . . . . ?
C21 C14 C13 N2 -4.0(3) . . . . ?
C10 C11 C12 C13 -0.2(2) . . . . ?
C10 N2 C13 C12 -0.9(2) . . . . ?
C10 N2 C13 C14 175.56(17) . . . . ?
C10 C3 C4 C9 -108.0(2) . . . . ?
C10 C3 C4 C5 70.2(2) . . . . ?
C10 C3 C2 N3 2.0(3) . . . . ?
C10 C3 C2 C1 178.14(18) . . . . ?
C2 C3 C4 C9 66.6(2) . . . . ?
C2 C3 C4 C5 -115.1(2) . . . . ?
C2 C3 C10 C11 -171.90(18) . . . . ?
C2 C3 C10 N2 4.3(3) . . . . ?
C2 N3 C2 C3 174.05(12) 7_575 . . . ?
C2 N3 C2 C1 -2.6(3) 7_575 . . . ?
C13 N2 C10 C11 0.8(2) . . . . ?
C13 N2 C10 C3 -175.89(17) . . . . ?
C13 C14 C15 C20 107.9(2) . . . . ?
C13 C14 C15 C16 -70.7(2) . . . . ?
C13 C14 C21 N1 -1.2(3) . . . . ?
C13 C14 C21 C22 -176.84(18) . . . . ?
C17 C18 C19 F9 179.8(2) . . . . ?
C17 C18 C19 C20 -0.7(3) . . . . ?
C18 C17 C16 F6 179.4(2) . . . . ?
C18 C17 C16 C15 -0.2(3) . . . . ?
C7 C6 C5 F5 179.9(2) . . . . ?
C7 C6 C5 C4 0.3(4) . . . . ?
C9 C4 C5 F5 179.59(19) . . . . ?
C9 C4 C5 C6 -0.8(3) . . . . ?
C20 C15 C16 F6 -179.14(18) . . . . ?
C20 C15 C16 C17 0.5(3) . . . . ?
C5 C6 C7 F3 -179.9(2) . . . . ?
C5 C6 C7 C8 -0.1(4) . . . . ?
C5 C4 C9 F1 -177.72(18) . . . . ?
C5 C4 C9 C8 1.2(3) . . . . ?
C16 C15 C20 F10 177.88(18) . . . . ?
C16 C15 C20 C19 -0.9(3) . . . . ?
C16 C17 C18 F8 180.0(2) . . . . ?
C16 C17 C18 C19 0.3(4) . . . . ?
O3 P3 O6 C26 -3.5(8) . . . . ?
O3 P3 O7 C27 -5.9(6) . . . . ?
O1 P1 O10 C28 3.9(7) . . . . ?
C23 C23 C24 Co1 61.05(14) 7_575 . . . ?
C23 C23 C24 C25 2.2(4) 7_575 . . . ?
C23 C24 C25 Co1 58.3(3) . . . . ?
C23 C24 C25 C24 -3.6(6) . . . 7_575 ?
O2 P2 O9 C28 4.5(10) . . . . ?
O2 P2 O8 C27 5.3(9) . . . . ?
O4 P4 O5 C26 -4.5(10) . . . . ?
O6 P3 O3 Er1 137.8(3) . . . . ?
O6 P3 O7 C27 105.6(5) . . . . ?
O9 P2 O2 Er1 -137.0(4) . . . . ?
O9 P2 O8 C27 -105.7(8) . . . . ?
O7 P3 O3 Er1 -120.6(3) . . . . ?
O7 P3 O6 C26 -115.2(7) . . . . ?
O8 P2 O2 Er1 122.4(4) . . . . ?
O8 P2 O9 C28 115.3(9) . . . . ?
O10 P1 O1 Er1 129.2(2) . . . . ?
O10 P1 O1 Er1 -129.2(2) 7_575 . . . ?
O10 P1 O10 C28 -107.5(6) 7_575 . . . ?
O5 P4 O4 Er1 128.7(3) 7_575 . . . ?
O5 P4 O4 Er1 -128.7(3) . . . . ?
O5 P4 O5 C26 107.2(8) 7_575 . . . ?
C29 C29 C30 Co1 -61.23(19) 7_575 . . . ?
C29 C29 C30 C31 -3.3(6) 7_575 . . . ?
C30 C31 C30 Co1 62.6(6) 7_575 . . . ?
C30 C31 C30 C29 5.4(9) 7_575 . . . ?

_platon_squeeze_details          ?
_platon_squeeze_special_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 0.500 0.192 0.000 917 200 ' '
2 1.000 0.241 0.500 918 200 ' '

_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.280
_oxdiff_exptl_absorpt_empirical_full_min 0.806
# start Validation Reply Form
_vrf_PLAT110_1_sq                
;
PROBLEM: ADDSYM Detects Potential Lattice Translation ...          ? Check 
RESPONSE: ...
;
_vrf_PLAT112_1_sq                
;
PROBLEM: ADDSYM Detects New (Pseudo) Symm. Elem         B        100 %Fit  
RESPONSE: ...
;
_vrf_PLAT113_1_sq                
;
PROBLEM: ADDSYM Suggests Possible Pseudo/New  Space Group       Cmcm Check 
RESPONSE: We checked the diffraction data and there are some diffraction
 points don't fit the extinction pattern of the C-centered lattice.
;
