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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_DMAEr(HCO2)2(C2O4)_170K
_database_code_depnum_ccdc_archive 'CCDC 2068774'
loop_
_audit_author_name
_audit_author_address
'Paul Saines'
;University of Kent
United Kingdom
;
_audit_update_record             
;
2021-03-08 deposited with the CCDC.	2021-04-12 downloaded from the CCDC.
;
_audit_creation_date             2021-01-22
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3510 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C4 H2 Er O8, C2 H8 N'
_chemical_formula_sum            'C6 H10 Er N O8'
_chemical_formula_weight         391.41
_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      monoclinic
_space_group_IT_number           13
_space_group_name_H-M_alt        'P 1 2/n 1'
_space_group_name_Hall           '-P 2yac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z-1/2'

_cell_length_a                   9.1654(3)
_cell_length_b                   8.9841(2)
_cell_length_c                   13.1605(4)
_cell_angle_alpha                90
_cell_angle_beta                 97.185(2)
_cell_angle_gamma                90
_cell_volume                     1075.16(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7214
_cell_measurement_temperature    170.00(10)
_cell_measurement_theta_max      29.3710
_cell_measurement_theta_min      4.6370
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    7.833
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.34318
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'light pink'
_exptl_crystal_density_diffrn    2.418
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             740
_exptl_crystal_size_max          0.155
_exptl_crystal_size_mid          0.131
_exptl_crystal_size_min          0.081
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0861
_diffrn_reflns_av_unetI/netI     0.0646
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.897
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            9990
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.897
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         29.678
_diffrn_reflns_theta_min         3.424
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      170.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2887
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.897
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -43.00  39.00   1.00    2.50    --   11.87 -57.00 120.00   82
  2  ω    -20.00  25.00   1.00    2.50    --  -10.54 -99.00  30.00   45
  3  ω     38.00  99.00   1.00    2.50    --   11.87-178.00  90.00   61
  4  ω    -13.00  85.00   1.00    2.50    --   11.87  38.00 -60.00   98
  5  ω     45.00  72.00   1.00    2.50    --   11.87 178.00-180.00   27
  6  ω    -65.00 -22.00   1.00    2.50    --   11.87 -19.00-180.00   43
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0110629000
_diffrn_orient_matrix_UB_12      -0.0195922000
_diffrn_orient_matrix_UB_13      0.0526288000
_diffrn_orient_matrix_UB_21      -0.0053574000
_diffrn_orient_matrix_UB_22      -0.0764110000
_diffrn_orient_matrix_UB_23      -0.0134288000
_diffrn_orient_matrix_UB_31      0.0770352000
_diffrn_orient_matrix_UB_32      -0.0024930000
_diffrn_orient_matrix_UB_33      -0.0015961000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2546
_reflns_number_total             2744
_reflns_odcompleteness_completeness 99.66
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 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         3.250
_refine_diff_density_min         -1.779
_refine_diff_density_rms         0.289
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     148
_refine_ls_number_reflns         2744
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0376
_refine_ls_R_factor_gt           0.0326
_refine_ls_restrained_S_all      1.061
_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)+(0.0416P)²+0.9908P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0811
_refine_ls_wR_factor_ref         0.0838
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 N1(H1A,H1B)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2)
2.c Idealised Me refined as rotating group:
 C5(H5A,H5B,H5C), C6(H6A,H6B,H6C)
;
_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 0.2500 0.20763(3) 0.7500 0.00673(10) Uani 1 2 d S T P . .
Er2 Er 0.7500 0.75192(3) 0.7500 0.00686(10) Uani 1 2 d S T P . .
O2 O 0.7453(4) 0.6664(4) 0.5794(3) 0.0171(7) Uani 1 1 d . . . . .
O8 O 0.5242(3) -0.1592(4) 0.6612(3) 0.0194(8) Uani 1 1 d . . . . .
O5 O 0.6538(3) -0.0518(4) 0.8369(3) 0.0210(8) Uani 1 1 d . . . . .
O7 O 0.3438(3) 0.0088(4) 0.6622(3) 0.0170(7) Uani 1 1 d . . . . .
O1 O 0.7396(4) 0.6933(4) 0.4124(3) 0.0197(8) Uani 1 1 d . . . . .
O4 O 0.4260(4) 0.3903(5) 0.7698(3) 0.0326(10) Uani 1 1 d . . . . .
O3 O 0.5938(4) 0.5556(4) 0.7531(3) 0.0276(9) Uani 1 1 d . . . . .
O6 O 0.4709(3) 0.1110(4) 0.8413(3) 0.0238(8) Uani 1 1 d . . . . .
C3 C 0.5342(5) 0.0073(5) 0.8013(4) 0.0137(9) Uani 1 1 d . . . . .
C4 C 0.4610(4) -0.0531(5) 0.6988(3) 0.0116(9) Uani 1 1 d . . . . .
C1 C 0.7257(5) 0.7433(6) 0.4987(3) 0.0146(10) Uani 1 1 d . . . . .
H1 H 0.6994 0.8427 0.5040 0.018 Uiso 1 1 calc R . . . .
C2 C 0.4729(5) 0.5021(6) 0.7304(4) 0.0207(11) Uani 1 1 d . . . . .
H2 H 0.4104 0.5492 0.6792 0.025 Uiso 1 1 calc R . . . .
N1 N 0.8246(4) 0.3512(5) 0.5629(3) 0.0202(9) Uani 1 1 d . . . . .
H1A H 0.8126 0.4491 0.5680 0.024 Uiso 1 1 calc R . . . .
H1B H 0.8942 0.3236 0.6126 0.024 Uiso 1 1 calc R . . . .
C5 C 0.6862(7) 0.2767(8) 0.5784(6) 0.0432(17) Uani 1 1 d . . . . .
H5A H 0.6096 0.3081 0.5263 0.065 Uiso 1 1 calc GR . . . .
H5B H 0.6601 0.3026 0.6446 0.065 Uiso 1 1 calc GR . . . .
H5C H 0.6986 0.1709 0.5745 0.065 Uiso 1 1 calc GR . . . .
C6 C 0.8749(6) 0.3181(8) 0.4634(4) 0.0390(16) Uani 1 1 d . . . . .
H6A H 0.8064 0.3588 0.4094 0.059 Uiso 1 1 calc GR . . . .
H6B H 0.8810 0.2122 0.4549 0.059 Uiso 1 1 calc GR . . . .
H6C H 0.9701 0.3616 0.4611 0.059 Uiso 1 1 calc GR . . . .


_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 O7 2.348(3) 2_556 ?
Er1 O7 2.348(3) . ?
Er1 O1 2.329(4) 4_566 ?
Er1 O1 2.329(4) 3_666 ?
Er1 O4 2.293(3) 2_556 ?
Er1 O4 2.293(3) . ?
Er1 O6 2.385(3) 2_556 ?
Er1 O6 2.385(3) . ?
Er2 O2 2.369(3) . ?
Er2 O2 2.369(3) 2_656 ?
Er2 O8 2.384(3) 2_666 ?
Er2 O8 2.384(3) 1_565 ?
Er2 O5 2.334(3) 1_565 ?
Er2 O5 2.334(3) 2_666 ?
Er2 O3 2.275(3) 2_656 ?
Er2 O3 2.275(3) . ?
O2 C1 1.261(5) . ?
O8 Er2 2.384(3) 1_545 ?
O8 C4 1.249(5) . ?
O5 Er2 2.334(3) 1_545 ?
O5 C3 1.255(5) . ?
O7 C4 1.251(5) . ?
O1 Er1 2.329(4) 3_666 ?
O1 C1 1.242(5) . ?
O4 C2 1.232(6) . ?
O3 C2 1.211(6) . ?
O6 C3 1.249(5) . ?
C3 C4 1.528(7) . ?
C1 H1 0.9300 . ?
C2 H2 0.9300 . ?
N1 H1A 0.8900 . ?
N1 H1B 0.8900 . ?
N1 C5 1.471(7) . ?
N1 C6 1.471(7) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?

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
O7 Er1 O7 80.95(17) . 2_556 ?
O7 Er1 O6 68.35(11) . . ?
O7 Er1 O6 79.36(12) 2_556 . ?
O7 Er1 O6 79.36(12) . 2_556 ?
O7 Er1 O6 68.35(12) 2_556 2_556 ?
O1 Er1 O7 143.32(12) 4_566 . ?
O1 Er1 O7 143.33(12) 3_666 2_556 ?
O1 Er1 O7 77.27(12) 3_666 . ?
O1 Er1 O7 77.26(13) 4_566 2_556 ?
O1 Er1 O1 135.05(18) 4_566 3_666 ?
O1 Er1 O6 78.81(12) 4_566 . ?
O1 Er1 O6 118.18(13) 3_666 . ?
O1 Er1 O6 118.18(13) 4_566 2_556 ?
O1 Er1 O6 78.81(12) 3_666 2_556 ?
O4 Er1 O7 141.64(12) . 2_556 ?
O4 Er1 O7 107.73(14) 2_556 2_556 ?
O4 Er1 O7 107.73(14) . . ?
O4 Er1 O7 141.64(12) 2_556 . ?
O4 Er1 O1 74.39(13) 2_556 3_666 ?
O4 Er1 O1 73.86(13) . 3_666 ?
O4 Er1 O1 73.86(13) 2_556 4_566 ?
O4 Er1 O1 74.38(13) . 4_566 ?
O4 Er1 O4 88.6(2) . 2_556 ?
O4 Er1 O6 70.26(14) 2_556 2_556 ?
O4 Er1 O6 70.26(14) . . ?
O4 Er1 O6 149.16(13) . 2_556 ?
O4 Er1 O6 149.15(13) 2_556 . ?
O6 Er1 O6 137.32(19) 2_556 . ?
O2 Er2 O2 142.15(18) 2_656 . ?
O2 Er2 O8 74.47(12) . 1_565 ?
O2 Er2 O8 119.02(12) . 2_666 ?
O2 Er2 O8 74.47(12) 2_656 2_666 ?
O2 Er2 O8 119.02(12) 2_656 1_565 ?
O8 Er2 O8 140.84(17) 2_666 1_565 ?
O5 Er2 O2 75.15(13) 1_565 2_656 ?
O5 Er2 O2 138.28(12) 2_666 2_656 ?
O5 Er2 O2 75.15(13) 2_666 . ?
O5 Er2 O2 138.28(12) 1_565 . ?
O5 Er2 O8 82.21(12) 2_666 1_565 ?
O5 Er2 O8 68.22(11) 1_565 1_565 ?
O5 Er2 O8 82.21(12) 1_565 2_666 ?
O5 Er2 O8 68.22(11) 2_666 2_666 ?
O5 Er2 O5 81.84(19) 1_565 2_666 ?
O3 Er2 O2 70.65(13) 2_656 . ?
O3 Er2 O2 80.12(13) . . ?
O3 Er2 O2 80.12(13) 2_656 2_656 ?
O3 Er2 O2 70.65(13) . 2_656 ?
O3 Er2 O8 139.53(12) 2_656 1_565 ?
O3 Er2 O8 139.53(12) . 2_666 ?
O3 Er2 O8 76.05(13) 2_656 2_666 ?
O3 Er2 O8 76.05(13) . 1_565 ?
O3 Er2 O5 150.63(13) . 2_666 ?
O3 Er2 O5 107.47(14) 2_656 2_666 ?
O3 Er2 O5 150.63(13) 2_656 1_565 ?
O3 Er2 O5 107.47(14) . 1_565 ?
O3 Er2 O3 78.3(2) 2_656 . ?
C1 O2 Er2 127.2(3) . . ?
C4 O8 Er2 118.6(3) . 1_545 ?
C3 O5 Er2 120.2(3) . 1_545 ?
C4 O7 Er1 119.9(3) . . ?
C1 O1 Er1 136.2(3) . 3_666 ?
C2 O4 Er1 144.4(4) . . ?
C2 O3 Er2 149.6(4) . . ?
C3 O6 Er1 117.9(3) . . ?
O5 C3 C4 116.5(4) . . ?
O6 C3 O5 126.0(4) . . ?
O6 C3 C4 117.5(4) . . ?
O8 C4 O7 127.2(4) . . ?
O8 C4 C3 116.5(4) . . ?
O7 C4 C3 116.3(4) . . ?
O2 C1 H1 118.3 . . ?
O1 C1 O2 123.5(5) . . ?
O1 C1 H1 118.3 . . ?
O4 C2 H2 117.4 . . ?
O3 C2 O4 125.2(5) . . ?
O3 C2 H2 117.4 . . ?
H1A N1 H1B 107.7 . . ?
C5 N1 H1A 108.8 . . ?
C5 N1 H1B 108.8 . . ?
C6 N1 H1A 108.8 . . ?
C6 N1 H1B 108.8 . . ?
C6 N1 C5 113.8(5) . . ?
N1 C5 H5A 109.5 . . ?
N1 C5 H5B 109.5 . . ?
N1 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N1 C6 H6A 109.5 . . ?
N1 C6 H6B 109.5 . . ?
N1 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Er1 O7 C4 O8 -179.9(4) . . . . ?
Er1 O7 C4 C3 0.6(6) . . . . ?
Er1 O1 C1 O2 -169.0(4) 3_666 . . . ?
Er1 O4 C2 O3 -162.1(5) . . . . ?
Er1 O6 C3 O5 176.9(4) . . . . ?
Er1 O6 C3 C4 -2.4(6) . . . . ?
Er2 O2 C1 O1 172.3(4) . . . . ?
Er2 O8 C4 O7 178.8(4) 1_545 . . . ?
Er2 O8 C4 C3 -1.6(6) 1_545 . . . ?
Er2 O5 C3 O6 178.9(4) 1_545 . . . ?
Er2 O5 C3 C4 -1.8(6) 1_545 . . . ?
Er2 O3 C2 O4 -162.8(5) . . . . ?
O5 C3 C4 O8 2.3(7) . . . . ?
O5 C3 C4 O7 -178.1(4) . . . . ?
O6 C3 C4 O8 -178.4(4) . . . . ?
O6 C3 C4 O7 1.2(7) . . . . ?

_olex2_date_sample_data_collection 2019-07-19
_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 1.716
_oxdiff_exptl_absorpt_empirical_full_min 0.585
####################################################################### 
# 
# 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_DMAEr(HCO2)2(C2O4)_500K
_database_code_depnum_ccdc_archive 'CCDC 2068776'
loop_
_audit_author_name
_audit_author_address
'Paul Saines'
;University of Kent
United Kingdom
;
_audit_update_record             
;
2021-03-08 deposited with the CCDC.	2021-04-12 downloaded from the CCDC.
;
_audit_creation_date             2021-01-22
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3510 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C4 H2 Er O8, C2 H8 N'
_chemical_formula_sum            'C6 H10 Er N O8'
_chemical_formula_weight         391.41
_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      monoclinic
_space_group_IT_number           13
_space_group_name_H-M_alt        'P 1 2/n 1'
_space_group_name_Hall           '-P 2yac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z-1/2'

_cell_length_a                   9.1445(5)
_cell_length_b                   9.0168(4)
_cell_length_c                   13.2244(7)
_cell_angle_alpha                90
_cell_angle_beta                 96.821(5)
_cell_angle_gamma                90
_cell_volume                     1082.69(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6526
_cell_measurement_temperature    500.0(3)
_cell_measurement_theta_max      29.3020
_cell_measurement_theta_min      4.5330
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    7.779
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.54025
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'light pink'
_exptl_crystal_density_diffrn    2.401
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             740
_exptl_crystal_size_max          0.155
_exptl_crystal_size_mid          0.131
_exptl_crystal_size_min          0.081
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0286
_diffrn_reflns_av_unetI/netI     0.0262
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.886
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            10228
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.886
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.722
_diffrn_reflns_theta_min         3.423
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      500.0(3)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2887
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.886
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      0.00  30.00   1.00   15.00    --  -10.46 -99.00  90.00   30
  2  ω     34.00  99.00   1.00   15.00    --   11.79-178.00 -30.00   65
  3  ω    -14.00  69.00   1.00   15.00    --   11.79  46.00 143.00   83
  4  ω    -15.00  54.00   1.00   15.00    --   11.79  57.00  90.00   69
  5  ω    -58.00 -30.00   1.00   15.00    --   11.79 -57.00-180.00   28
  6  ω    -24.00  59.00   1.00   15.00    --   11.79  19.00  60.00   83
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0730568000
_diffrn_orient_matrix_UB_12      -0.0092186000
_diffrn_orient_matrix_UB_13      -0.0119638000
_diffrn_orient_matrix_UB_21      -0.0091623000
_diffrn_orient_matrix_UB_22      0.0619071000
_diffrn_orient_matrix_UB_23      -0.0332282000
_diffrn_orient_matrix_UB_31      0.0261568000
_diffrn_orient_matrix_UB_32      0.0475913000
_diffrn_orient_matrix_UB_33      0.0408872000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2509
_reflns_number_total             2743
_reflns_odcompleteness_completeness 88.48
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     29.66
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 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    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.257
_refine_diff_density_min         -0.841
_refine_diff_density_rms         0.153
_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     148
_refine_ls_number_reflns         2743
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0271
_refine_ls_R_factor_gt           0.0234
_refine_ls_restrained_S_all      1.058
_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)+(0.0268P)²+1.1418P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0538
_refine_ls_wR_factor_ref         0.0557
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 N1(H1A,H1B)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2)
2.c Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C5(H5A,H5B,H5C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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 0.7500 0.75342(2) 0.2500 0.02293(7) Uani 1 2 d S T P . .
Er2 Er 0.2500 0.21492(2) 0.2500 0.02261(7) Uani 1 2 d S T P . .
O2 O 0.2441(4) 0.3054(4) 0.4146(2) 0.0567(9) Uani 1 1 d . . . . .
O1 O 0.2460(4) 0.3270(4) 0.5796(2) 0.0500(8) Uani 1 1 d . . . . .
O7 O 0.8466(3) 0.9537(4) 0.1635(2) 0.0552(9) Uani 1 1 d . . . . .
O6 O 1.1549(3) 1.0129(3) 0.3374(2) 0.0497(8) Uani 1 1 d . . . . .
O5 O 0.9763(3) 0.8458(4) 0.3370(2) 0.0553(9) Uani 1 1 d . . . . .
O8 O 1.0285(3) 1.1154(4) 0.1606(2) 0.0569(9) Uani 1 1 d . . . . .
O4 O 0.5913(4) 0.5585(4) 0.2526(3) 0.0763(12) Uani 1 1 d . . . . .
O3 O 0.4248(5) 0.3965(5) 0.2653(3) 0.0854(14) Uani 1 1 d . . . . .
C3 C 1.0389(4) 0.9511(4) 0.3001(3) 0.0343(8) Uani 1 1 d . . . . .
C4 C 0.9646(4) 1.0123(4) 0.1993(3) 0.0357(8) Uani 1 1 d . . . . .
C1 C 0.2324(5) 0.2572(5) 0.4984(3) 0.0442(12) Uani 1 1 d . . . . .
H1 H 0.2107 0.1568 0.5023 0.053 Uiso 1 1 calc R . . . .
C2 C 0.4773(6) 0.5031(6) 0.2342(4) 0.0644(15) Uani 1 1 d . . . . .
H2 H 0.4149 0.5531 0.1849 0.077 Uiso 1 1 calc R . . . .
N1 N 0.3167(7) 0.6575(7) 0.5600(5) 0.124(2) Uani 1 1 d . . . . .
H1A H 0.3115 0.5600 0.5695 0.148 Uiso 1 1 calc R . . . .
H1B H 0.3842 0.6942 0.6073 0.148 Uiso 1 1 calc R . . . .
C6 C 0.1739(10) 0.7249(10) 0.5699(8) 0.116(3) Uani 1 1 d . . . . .
H6A H 0.1005 0.6828 0.5202 0.174 Uiso 1 1 calc GR . . . .
H6B H 0.1794 0.8299 0.5591 0.174 Uiso 1 1 calc GR . . . .
H6C H 0.1478 0.7063 0.6370 0.174 Uiso 1 1 calc GR . . . .
C5 C 0.3606(10) 0.6878(11) 0.4568(6) 0.119(3) Uani 1 1 d . . . . .
H5A H 0.2978 0.6332 0.4067 0.179 Uiso 1 1 calc GR . . . .
H5B H 0.4610 0.6577 0.4550 0.179 Uiso 1 1 calc GR . . . .
H5C H 0.3514 0.7920 0.4425 0.179 Uiso 1 1 calc GR . . . .


_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 2.363(3) 4_665 ?
Er1 O1 2.363(3) 3_666 ?
Er1 O7 2.365(3) 2_655 ?
Er1 O7 2.365(3) . ?
Er1 O5 2.395(3) . ?
Er1 O5 2.395(3) 2_655 ?
Er1 O4 2.282(3) 2_655 ?
Er1 O4 2.282(3) . ?
Er2 O2 2.331(3) 2 ?
Er2 O2 2.331(3) . ?
Er2 O6 2.377(3) 2_645 ?
Er2 O6 2.377(3) 1_445 ?
Er2 O8 2.395(3) 2_645 ?
Er2 O8 2.395(3) 1_445 ?
Er2 O3 2.280(3) . ?
Er2 O3 2.280(3) 2 ?
O2 C1 1.206(4) . ?
O1 Er1 2.363(3) 3_666 ?
O1 C1 1.238(4) . ?
O7 C4 1.243(4) . ?
O6 Er2 2.377(3) 1_665 ?
O6 C3 1.246(4) . ?
O5 C3 1.238(4) . ?
O8 Er2 2.395(3) 1_665 ?
O8 C4 1.241(4) . ?
O4 C2 1.155(5) . ?
O3 C2 1.172(5) . ?
C3 C4 1.526(6) . ?
N1 C6 1.460(10) . ?
N1 C5 1.492(10) . ?

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 144.28(15) 4_665 3_666 ?
O1 Er1 O7 136.99(11) 3_666 . ?
O1 Er1 O7 136.99(11) 4_665 2_655 ?
O1 Er1 O7 74.77(11) 4_665 . ?
O1 Er1 O7 74.77(11) 3_666 2_655 ?
O1 Er1 O5 118.65(12) 3_666 2_655 ?
O1 Er1 O5 74.57(11) 3_666 . ?
O1 Er1 O5 118.65(12) 4_665 . ?
O1 Er1 O5 74.57(11) 4_665 2_655 ?
O7 Er1 O7 80.41(18) . 2_655 ?
O7 Er1 O5 67.39(9) . . ?
O7 Er1 O5 81.56(12) 2_655 . ?
O7 Er1 O5 67.39(9) 2_655 2_655 ?
O7 Er1 O5 81.56(12) . 2_655 ?
O5 Er1 O5 139.30(16) 2_655 . ?
O4 Er1 O1 80.82(13) . 4_665 ?
O4 Er1 O1 71.77(12) 2_655 4_665 ?
O4 Er1 O1 80.82(13) 2_655 3_666 ?
O4 Er1 O1 71.77(12) . 3_666 ?
O4 Er1 O7 150.51(12) . . ?
O4 Er1 O7 107.82(14) 2_655 . ?
O4 Er1 O7 107.81(14) . 2_655 ?
O4 Er1 O7 150.51(12) 2_655 2_655 ?
O4 Er1 O5 76.13(14) . 2_655 ?
O4 Er1 O5 140.84(12) . . ?
O4 Er1 O5 76.13(14) 2_655 . ?
O4 Er1 O5 140.84(12) 2_655 2_655 ?
O4 Er1 O4 79.3(2) 2_655 . ?
O2 Er2 O2 139.04(16) 2 . ?
O2 Er2 O6 76.34(11) . 1_445 ?
O2 Er2 O6 140.58(11) 2 1_445 ?
O2 Er2 O6 140.58(11) . 2_645 ?
O2 Er2 O6 76.34(11) 2 2_645 ?
O2 Er2 O8 77.41(12) 2 1_445 ?
O2 Er2 O8 118.69(13) 2 2_645 ?
O2 Er2 O8 118.69(13) . 1_445 ?
O2 Er2 O8 77.41(12) . 2_645 ?
O6 Er2 O6 79.94(17) 2_645 1_445 ?
O6 Er2 O8 67.41(9) 2_645 2_645 ?
O6 Er2 O8 67.41(9) 1_445 1_445 ?
O6 Er2 O8 79.04(12) 1_445 2_645 ?
O6 Er2 O8 79.04(12) 2_645 1_445 ?
O8 Er2 O8 135.99(16) 1_445 2_645 ?
O3 Er2 O2 76.07(13) . . ?
O3 Er2 O2 74.83(13) 2 . ?
O3 Er2 O2 74.83(13) . 2 ?
O3 Er2 O2 76.07(13) 2 2 ?
O3 Er2 O6 143.15(12) . 1_445 ?
O3 Er2 O6 107.47(15) 2 1_445 ?
O3 Er2 O6 143.15(12) 2 2_645 ?
O3 Er2 O6 107.47(15) . 2_645 ?
O3 Er2 O8 148.84(13) 2 2_645 ?
O3 Er2 O8 148.84(13) . 1_445 ?
O3 Er2 O8 71.47(15) 2 1_445 ?
O3 Er2 O8 71.47(15) . 2_645 ?
O3 Er2 O3 88.2(3) . 2 ?
C1 O2 Er2 138.2(3) . . ?
C1 O1 Er1 131.3(3) . 3_666 ?
C4 O7 Er1 119.8(2) . . ?
C3 O6 Er2 119.6(2) . 1_665 ?
C3 O5 Er1 119.4(2) . . ?
C4 O8 Er2 119.3(2) . 1_665 ?
C2 O4 Er1 152.8(4) . . ?
C2 O3 Er2 150.5(4) . . ?
O6 C3 C4 117.0(3) . . ?
O5 C3 O6 126.8(4) . . ?
O5 C3 C4 116.3(3) . . ?
O7 C4 C3 117.1(3) . . ?
O8 C4 O7 126.3(4) . . ?
O8 C4 C3 116.6(3) . . ?
O2 C1 O1 127.1(4) . . ?
O4 C2 O3 132.7(6) . . ?
C6 N1 C5 110.3(7) . . ?

_olex2_date_sample_data_collection 2019-08-07
_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 1.664
_oxdiff_exptl_absorpt_empirical_full_min 0.647
####################################################################### 
# 
# 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_GuaEr(HCO2)2(C2O4)
_database_code_depnum_ccdc_archive 'CCDC 2068777'
loop_
_audit_author_name
_audit_author_address
'Paul Saines'
;University of Kent
United Kingdom
;
_audit_update_record             
;
2021-03-08 deposited with the CCDC.	2021-04-12 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT971_GuaEr(HCO2)2(C2O4)  
;
PROBLEM: Check Calcd Resid. Dens.  0.85A   From Er1             3.96 eA-3
RESPONSE: Issue caused by limitations with absorption correction due to presence of heavy metal
;
_vrf_PLAT971_GuaEr(HCO2)2(C2O4)_2 
;
PROBLEM: Check Calcd Resid. Dens.  0.88A   From Er1             3.79 eA-3
RESPONSE: Issue caused by limitations with absorption correction due to presence of heavy metal
;
_vrf_PLAT094_GuaEr(HCO2)2(C2O4)  
;
PROBLEM: Ratio of Maximum / Minimum Residual Density ....       4.13 Report
RESPONSE: Issue caused by limitations with absorption correction due to presence of heavy metal
;
# Added during the CSD deposition process: Monday 08 March 2021 04:17 PM
# end Validation Reply Form

_audit_creation_date             2021-02-04
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C4 H2 Er O8, C H8 N3'
_chemical_formula_sum            'C5 H8 Er N3 O8'
_chemical_formula_weight         405.40
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C5 N3 O8 Er H8'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Er Er -9.4367 3.9380 '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           54
_space_group_name_H-M_alt        'P c c a'
_space_group_name_Hall           '-P 2a 2ac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z'
'x+1/2, -y, -z+1/2'
'-x, y, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z'
'-x-1/2, y, z-1/2'
'x, -y, z-1/2'

_cell_length_a                   8.3846(3)
_cell_length_b                   6.5898(2)
_cell_length_c                   19.4181(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1072.91(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1207
_cell_measurement_temperature    99.98(11)
_cell_measurement_theta_max      71.3150
_cell_measurement_theta_min      4.5520
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    14.952
_exptl_absorpt_correction_T_max  0.05406
_exptl_absorpt_correction_T_min  0.00401
_exptl_absorpt_correction_type   sphere
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
Spherical absorption correction
 using equivalent radius and absorption coefficient.
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    2.510
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       sphere
_exptl_crystal_F_000             764
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_crystal_size_rad          0.400
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0664
_diffrn_reflns_av_unetI/netI     0.0535
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            3266
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.728
_diffrn_reflns_theta_min         4.554
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.98(11)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2887
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -103.00 -26.00   1.00    1.00    --  -41.91 -77.00 120.00   77
  2  ω    -92.00  -2.00   1.00    1.00    --  -41.91 125.00-120.00   90
  3  ω      2.00  31.00   1.00    1.00    --   41.91 -99.00-150.00   29
  4  ω     40.00 118.00   1.00    4.00    --  103.72-125.00   0.00   78
  5  ω     38.00  68.00   1.00    4.00    --  103.72-125.00 150.00   30
  6  ω     70.00 113.00   1.00    4.00    --  103.72-125.00 150.00   43
  7  ω     76.00 178.00   1.00    4.00    --  103.72  30.00  90.00  102
  8  ω    101.00 147.00   1.00    4.00    --  103.72 125.00 -30.00   46
  9  ω    110.00 177.00   1.00    4.00    --  103.72 125.00  30.00   67
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1324593000
_diffrn_orient_matrix_UB_12      0.1450002000
_diffrn_orient_matrix_UB_13      -0.0243246000
_diffrn_orient_matrix_UB_21      0.1072690000
_diffrn_orient_matrix_UB_22      -0.1832908000
_diffrn_orient_matrix_UB_23      -0.0169542000
_diffrn_orient_matrix_UB_31      -0.0684864000
_diffrn_orient_matrix_UB_32      -0.0059802000
_diffrn_orient_matrix_UB_33      -0.0736061000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                753
_reflns_number_total             1038
_reflns_odcompleteness_completeness 99.48
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         3.857
_refine_diff_density_min         -0.933
_refine_diff_density_rms         0.504
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     80
_refine_ls_number_reflns         1038
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0938
_refine_ls_R_factor_gt           0.0828
_refine_ls_restrained_S_all      1.043
_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)+(0.1476P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1975
_refine_ls_wR_factor_ref         0.2147
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C1) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
3.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C1(H1)
3.b X=CH2 refined with riding coordinates:
 N1(H4,H3), N2(H6,H5)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     heavy
_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 0.250000 0.500000 0.11599(4) 0.0385(5) Uani 1 2 d S T P . .
O4 O 0.1454(8) 0.6769(11) 0.0200(3) 0.0464(14) Uani 1 1 d . . . . .
O3 O 0.0207(9) 0.3340(10) 0.0699(3) 0.0463(14) Uani 1 1 d . . . . .
O2 O 0.0649(10) 0.4909(9) 0.2002(4) 0.0480(17) Uani 1 1 d . . . . .
C3 C -0.0368(13) 0.3995(14) 0.0142(5) 0.047(2) Uani 1 1 d . . . . .
C2 C 0.000000 0.579(2) 0.250000 0.048(3) Uani 1 2 d S T P . .
H2 H 0.000002 0.720189 0.250001 0.058 Uiso 1 2 calc R U P . .
O1 O 0.2387(8) 0.8333(12) 0.1568(4) 0.0449(15) Uani 1 1 d . . . . .
C1 C 0.250000 1.000000 0.1272(9) 0.042(4) Uani 1 2 d S TU P . .
H1 H 0.250003 0.999998 0.079341 0.050 Uiso 1 2 calc R U P . .
C4 C -0.250000 0.000000 0.1604(10) 0.046(4) Uani 1 2 d S T P . .
N1 N -0.250000 0.000000 0.0919(9) 0.064(5) Uani 1 2 d S T P . .
H5 H -0.307696 -0.085933 0.069734 0.077 Uiso 1 1 calc R U . . .
H6 H -0.192304 0.085933 0.069735 0.077 Uiso 1 1 calc R U . . .
N2 N -0.3383(12) -0.1316(12) 0.1936(4) 0.0522(19) Uani 1 1 d . . . . .
H3 H -0.338895 -0.132404 0.237921 0.063 Uiso 1 1 calc R U . . .
H4 H -0.395762 -0.217097 0.171172 0.063 Uiso 1 1 calc R U . . .


_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 O4 2.368(6) 2_565 ?
Er1 O4 2.367(6) . ?
Er1 O3 2.387(7) 2_565 ?
Er1 O3 2.387(7) . ?
Er1 O2 2.255(8) 2_565 ?
Er1 O2 2.255(8) . ?
Er1 O1 2.337(8) . ?
Er1 O1 2.337(8) 2_565 ?
O4 C3 1.233(13) 5_565 ?
O3 C3 1.260(13) . ?
O2 C2 1.252(11) . ?
C3 C3 1.562(19) 5_565 ?
C2 H2 0.9300 . ?
O1 C1 1.243(12) . ?
C1 H1 0.9300 . ?
C4 N1 1.33(2) . ?
C4 N2 1.311(12) 2_455 ?
C4 N2 1.311(12) . ?
N1 H5 0.8600 . ?
N1 H6 0.8600 . ?
N2 H3 0.8600 . ?
N2 H4 0.8600 . ?

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
O4 Er1 O4 76.1(3) . 2_565 ?
O4 Er1 O3 77.1(2) . 2_565 ?
O4 Er1 O3 77.1(2) 2_565 . ?
O4 Er1 O3 68.4(2) . . ?
O4 Er1 O3 68.4(2) 2_565 2_565 ?
O3 Er1 O3 135.9(3) 2_565 . ?
O2 Er1 O4 109.2(3) . . ?
O2 Er1 O4 144.4(2) . 2_565 ?
O2 Er1 O4 109.2(3) 2_565 2_565 ?
O2 Er1 O4 144.4(2) 2_565 . ?
O2 Er1 O3 72.9(3) 2_565 2_565 ?
O2 Er1 O3 147.0(2) . 2_565 ?
O2 Er1 O3 72.9(3) . . ?
O2 Er1 O3 147.0(2) 2_565 . ?
O2 Er1 O2 87.0(5) 2_565 . ?
O2 Er1 O1 75.9(3) 2_565 . ?
O2 Er1 O1 75.6(2) 2_565 2_565 ?
O2 Er1 O1 75.6(2) . . ?
O2 Er1 O1 75.9(3) . 2_565 ?
O1 Er1 O4 77.8(3) 2_565 2_565 ?
O1 Er1 O4 138.1(3) . 2_565 ?
O1 Er1 O4 138.1(3) 2_565 . ?
O1 Er1 O4 77.8(3) . . ?
O1 Er1 O3 121.7(2) 2_565 2_565 ?
O1 Er1 O3 121.7(2) . . ?
O1 Er1 O3 74.3(2) . 2_565 ?
O1 Er1 O3 74.3(2) 2_565 . ?
O1 Er1 O1 140.4(4) 2_565 . ?
C3 O4 Er1 119.7(6) 5_565 . ?
C3 O3 Er1 118.3(6) . . ?
C2 O2 Er1 147.8(7) . . ?
O4 C3 O3 127.2(9) 5_565 . ?
O4 C3 C3 116.6(11) 5_565 5_565 ?
O3 C3 C3 116.2(11) . 5_565 ?
O2 C2 O2 124.7(14) . 4 ?
O2 C2 H2 117.6 . . ?
O2 C2 H2 117.6 4 . ?
C1 O1 Er1 132.2(9) . . ?
O1 C1 O1 125.0(16) 2_575 . ?
O1 C1 H1 117.5 2_575 . ?
O1 C1 H1 117.5 . . ?
N2 C4 N1 119.5(8) . . ?
N2 C4 N1 119.5(8) 2_455 . ?
N2 C4 N2 120.9(16) . 2_455 ?
C4 N1 H5 120.0 . . ?
C4 N1 H6 120.0 . . ?
H5 N1 H6 120.0 . . ?
C4 N2 H3 120.0 . . ?
C4 N2 H4 120.0 . . ?
H3 N2 H4 120.0 . . ?

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 O3 C3 O4 173.4(8) . . . 5_565 ?
Er1 O3 C3 C3 -7.2(14) . . . 5_565 ?
Er1 O2 C2 O2 -152.7(13) . . . 4 ?
Er1 O1 C1 O1 -170.6(7) . . . 2_575 ?

_olex2_date_sample_data_collection 2019-12-10
_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 20.283
_oxdiff_exptl_absorpt_empirical_full_min 0.491
####################################################################### 
# 
# 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_DMAEr(HCO2)2(C2O4)_293K
_database_code_depnum_ccdc_archive 'CCDC 2068775'
loop_
_audit_author_name
_audit_author_address
'Paul Saines'
;University of Kent
United Kingdom
;
_audit_update_record             
;
2021-03-08 deposited with the CCDC.	2021-04-12 downloaded from the CCDC.
;
_audit_creation_date             2021-01-22
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3510 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C4 H2 Er O8, C2 H8 N'
_chemical_formula_sum            'C6 H10 Er N O8'
_chemical_formula_weight         391.41
_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'
Er Er -0.2586 4.9576 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_H-M_alt        'P 1 2/n 1'
_space_group_name_Hall           '-P 2yac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z-1/2'

_cell_length_a                   9.1700(4)
_cell_length_b                   8.9919(3)
_cell_length_c                   13.1900(6)
_cell_angle_alpha                90
_cell_angle_beta                 96.851(4)
_cell_angle_gamma                90
_cell_volume                     1079.83(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6674
_cell_measurement_temperature    292.98(11)
_cell_measurement_theta_max      29.2720
_cell_measurement_theta_min      4.7700
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    7.799
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.31841
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'light colour'
_exptl_crystal_density_diffrn    2.408
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             740
_exptl_crystal_size_max          0.155
_exptl_crystal_size_mid          0.131
_exptl_crystal_size_min          0.081
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1015
_diffrn_reflns_av_unetI/netI     0.0634
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.863
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            9202
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.863
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.688
_diffrn_reflns_theta_min         3.425
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      292.98(11)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2887
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.863
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -18.00  18.00   1.00   10.00    --   11.79 -99.00 -60.00   36
  2  ω    -13.00  37.00   1.00   10.00    --   11.79 -57.00 -60.00   50
  3  ω    -13.00  84.00   1.00   10.00    --   11.79  57.00  90.00   97
  4  ω     37.00  66.00   1.00   10.00    --   11.79 178.00 -90.00   29
  5  ω    -13.00  77.00   1.00   10.00    --   11.79  77.00-150.00   90
  6  ω    -57.00 -32.00   1.00   10.00    --   11.79 -57.00 -60.00   25
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0024860000
_diffrn_orient_matrix_UB_12      0.0788767000
_diffrn_orient_matrix_UB_13      0.0023238000
_diffrn_orient_matrix_UB_21      -0.0777313000
_diffrn_orient_matrix_UB_22      0.0026385000
_diffrn_orient_matrix_UB_23      -0.0090578000
_diffrn_orient_matrix_UB_31      -0.0037762000
_diffrn_orient_matrix_UB_32      -0.0029396000
_diffrn_orient_matrix_UB_33      0.0533231000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2487
_reflns_number_total             2658
_reflns_odcompleteness_completeness 99.66
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 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    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         2.191
_refine_diff_density_min         -3.012
_refine_diff_density_rms         0.268
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     148
_refine_ls_number_reflns         2658
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0343
_refine_ls_R_factor_gt           0.0315
_refine_ls_restrained_S_all      1.068
_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)+(0.0332P)²+1.0580P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0697
_refine_ls_wR_factor_ref         0.0715
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 N1(H1A,H1B)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2)
2.c Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C5(H5A,H5B,H5C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Er1 Er 0.7500 0.25278(2) 0.2500 0.00978(9) Uani 1 2 d S T P . .
Er2 Er 0.2500 0.71016(3) 0.2500 0.00962(8) Uani 1 2 d S T P . .
O1 O 0.2452(4) 0.8310(4) 0.5798(2) 0.0244(7) Uani 1 1 d . . . . .
O2 O 0.2411(4) 0.8061(4) 0.4129(2) 0.0285(8) Uani 1 1 d . . . . .
O7 O 0.6533(3) 0.4512(4) 0.3368(2) 0.0312(8) Uani 1 1 d . . . . .
O6 O 0.3445(3) 0.5098(4) 0.1627(2) 0.0266(7) Uani 1 1 d . . . . .
O8 O 0.5241(4) 0.3420(4) 0.1622(2) 0.0273(7) Uani 1 1 d . . . . .
O3 O 0.4251(5) 0.8935(5) 0.2681(3) 0.0501(11) Uani 1 1 d . . . . .
O5 O 0.4713(4) 0.6138(4) 0.3403(2) 0.0306(8) Uani 1 1 d . . . . .
O4 O 0.5941(4) 1.0560(4) 0.2538(3) 0.0396(9) Uani 1 1 d . . . . .
C3 C 0.5356(5) 0.5090(5) 0.3020(3) 0.0189(8) Uani 1 1 d . . . . .
C1 C 0.2271(5) 0.7570(5) 0.4987(3) 0.0232(10) Uani 1 1 d . . . . .
H1 H 0.2011 0.6575 0.5035 0.028 Uiso 1 1 calc R . . . .
C4 C 0.4603(4) 0.4482(4) 0.1987(3) 0.0152(7) Uani 1 1 d . . . . .
C2 C 0.4723(6) 1.0048(6) 0.2312(4) 0.0321(11) Uani 1 1 d . . . . .
H2 H 0.4100 1.0548 0.1818 0.038 Uiso 1 1 calc R . . . .
N1 N 0.3218(5) 1.1521(5) 0.5623(3) 0.0373(10) Uani 1 1 d . . . . .
H1A H 0.3898 1.1840 0.6113 0.045 Uiso 1 1 calc R . . . .
H1B H 0.3129 1.0542 0.5698 0.045 Uiso 1 1 calc R . . . .
C6 C 0.3718(8) 1.1815(9) 0.4637(4) 0.060(2) Uani 1 1 d . . . . .
H6A H 0.3142 1.1246 0.4120 0.090 Uiso 1 1 calc GR . . . .
H6B H 0.4733 1.1540 0.4660 0.090 Uiso 1 1 calc GR . . . .
H6C H 0.3609 1.2855 0.4481 0.090 Uiso 1 1 calc GR . . . .
C5 C 0.1814(8) 1.2227(8) 0.5757(6) 0.063(2) Uani 1 1 d . . . . .
H5A H 0.1070 1.1883 0.5237 0.095 Uiso 1 1 calc GR . . . .
H5B H 0.1910 1.3287 0.5706 0.095 Uiso 1 1 calc GR . . . .
H5C H 0.1543 1.1976 0.6417 0.095 Uiso 1 1 calc GR . . . .


_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 2.363(3) 3_666 ?
Er1 O1 2.363(3) 4_665 ?
Er1 O7 2.350(3) 2_655 ?
Er1 O7 2.350(3) . ?
Er1 O8 2.388(3) 2_655 ?
Er1 O8 2.388(3) . ?
Er1 O4 2.279(3) 1_545 ?
Er1 O4 2.279(3) 2_645 ?
Er2 O2 2.326(3) 2 ?
Er2 O2 2.326(3) . ?
Er2 O6 2.358(3) 2 ?
Er2 O6 2.358(3) . ?
Er2 O3 2.294(4) 2 ?
Er2 O3 2.294(4) . ?
Er2 O5 2.390(3) 2 ?
Er2 O5 2.390(3) . ?
O1 Er1 2.363(3) 3_666 ?
O1 C1 1.254(5) . ?
O2 C1 1.235(4) . ?
O7 C3 1.236(5) . ?
O6 C4 1.241(5) . ?
O8 C4 1.246(5) . ?
O3 C2 1.215(5) . ?
O5 C3 1.250(5) . ?
O4 Er1 2.279(3) 1_565 ?
O4 C2 1.211(6) . ?
C3 C4 1.553(6) . ?
C1 H1 0.9300 . ?
C2 H2 0.9300 . ?
N1 H1A 0.8900 . ?
N1 H1B 0.8900 . ?
N1 C6 1.454(7) . ?
N1 C5 1.465(7) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?

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 142.83(16) 4_665 3_666 ?
O1 Er1 O8 118.98(12) 4_665 2_655 ?
O1 Er1 O8 74.31(11) 3_666 2_655 ?
O1 Er1 O8 74.31(11) 4_665 . ?
O1 Er1 O8 118.98(12) 3_666 . ?
O7 Er1 O1 75.19(11) 2_655 4_665 ?
O7 Er1 O1 137.68(11) . 4_665 ?
O7 Er1 O1 137.68(11) 2_655 3_666 ?
O7 Er1 O1 75.19(11) . 3_666 ?
O7 Er1 O7 81.23(18) . 2_655 ?
O7 Er1 O8 82.22(12) . 2_655 ?
O7 Er1 O8 67.99(10) 2_655 2_655 ?
O7 Er1 O8 82.22(12) 2_655 . ?
O7 Er1 O8 67.99(10) . . ?
O8 Er1 O8 140.73(16) . 2_655 ?
O4 Er1 O1 80.37(12) 2_645 3_666 ?
O4 Er1 O1 80.37(12) 1_545 4_665 ?
O4 Er1 O1 70.88(12) 2_645 4_665 ?
O4 Er1 O1 70.88(12) 1_545 3_666 ?
O4 Er1 O7 107.73(14) 1_545 . ?
O4 Er1 O7 107.73(14) 2_645 2_655 ?
O4 Er1 O7 150.95(12) 2_645 . ?
O4 Er1 O7 150.95(12) 1_545 2_655 ?
O4 Er1 O8 76.20(13) 1_545 . ?
O4 Er1 O8 76.20(13) 2_645 2_655 ?
O4 Er1 O8 139.49(11) 1_545 2_655 ?
O4 Er1 O8 139.49(11) 2_645 . ?
O4 Er1 O4 78.1(2) 1_545 2_645 ?
O2 Er2 O2 136.49(16) . 2 ?
O2 Er2 O6 142.18(11) . . ?
O2 Er2 O6 142.18(11) 2 2 ?
O2 Er2 O6 77.08(11) 2 . ?
O2 Er2 O6 77.08(11) . 2 ?
O2 Er2 O5 118.28(13) . 2 ?
O2 Er2 O5 78.18(12) . . ?
O2 Er2 O5 118.28(13) 2 . ?
O2 Er2 O5 78.18(12) 2 2 ?
O6 Er2 O6 80.38(16) . 2 ?
O6 Er2 O5 79.57(12) 2 . ?
O6 Er2 O5 68.09(10) 2 2 ?
O6 Er2 O5 68.09(10) . . ?
O6 Er2 O5 79.57(12) . 2 ?
O3 Er2 O2 74.86(13) 2 2 ?
O3 Er2 O2 74.86(13) . . ?
O3 Er2 O2 74.23(13) 2 . ?
O3 Er2 O2 74.23(13) . 2 ?
O3 Er2 O6 107.85(14) . . ?
O3 Er2 O6 142.35(12) . 2 ?
O3 Er2 O6 107.85(14) 2 2 ?
O3 Er2 O6 142.35(12) 2 . ?
O3 Er2 O3 88.1(2) 2 . ?
O3 Er2 O5 148.71(13) . 2 ?
O3 Er2 O5 70.53(14) . . ?
O3 Er2 O5 70.54(14) 2 2 ?
O3 Er2 O5 148.71(13) 2 . ?
O5 Er2 O5 137.47(17) 2 . ?
C1 O1 Er1 128.8(3) . 3_666 ?
C1 O2 Er2 137.1(3) . . ?
C3 O7 Er1 120.1(3) . . ?
C4 O6 Er2 120.1(3) . . ?
C4 O8 Er1 119.4(3) . . ?
C2 O3 Er2 146.0(4) . . ?
C3 O5 Er2 119.0(3) . . ?
C2 O4 Er1 148.4(4) . 1_565 ?
O7 C3 O5 126.9(4) . . ?
O7 C3 C4 117.1(4) . . ?
O5 C3 C4 116.0(4) . . ?
O1 C1 H1 117.5 . . ?
O2 C1 O1 125.0(4) . . ?
O2 C1 H1 117.5 . . ?
O6 C4 O8 127.9(4) . . ?
O6 C4 C3 116.7(4) . . ?
O8 C4 C3 115.3(4) . . ?
O3 C2 H2 117.4 . . ?
O4 C2 O3 125.2(6) . . ?
O4 C2 H2 117.4 . . ?
H1A N1 H1B 107.7 . . ?
C6 N1 H1A 108.8 . . ?
C6 N1 H1B 108.8 . . ?
C6 N1 C5 113.8(5) . . ?
C5 N1 H1A 108.8 . . ?
C5 N1 H1B 108.8 . . ?
N1 C6 H6A 109.5 . . ?
N1 C6 H6B 109.5 . . ?
N1 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N1 C5 H5A 109.5 . . ?
N1 C5 H5B 109.5 . . ?
N1 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Er1 O1 C1 O2 -172.0(4) 3_666 . . . ?
Er1 O7 C3 O5 179.4(4) . . . . ?
Er1 O7 C3 C4 -2.0(5) . . . . ?
Er1 O8 C4 O6 178.7(3) . . . . ?
Er1 O8 C4 C3 -1.7(5) . . . . ?
Er1 O4 C2 O3 -164.1(5) 1_565 . . . ?
Er2 O2 C1 O1 169.9(4) . . . . ?
Er2 O6 C4 O8 -179.9(3) . . . . ?
Er2 O6 C4 C3 0.5(5) . . . . ?
Er2 O3 C2 O4 -161.6(5) . . . . ?
Er2 O5 C3 O7 176.8(4) . . . . ?
Er2 O5 C3 C4 -1.7(5) . . . . ?
O7 C3 C4 O6 -177.8(4) . . . . ?
O7 C3 C4 O8 2.5(6) . . . . ?
O5 C3 C4 O6 0.9(6) . . . . ?
O5 C3 C4 O8 -178.8(4) . . . . ?

_olex2_date_sample_data_collection 2019-07-31
_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 1.843
_oxdiff_exptl_absorpt_empirical_full_min 0.580
####################################################################### 
# 
# 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_GuaEr(HCO2)2(C2O4)_460K
_database_code_depnum_ccdc_archive 'CCDC 2068779'
loop_
_audit_author_name
_audit_author_address
'Paul Saines'
;University of Kent
United Kingdom
;
_audit_update_record             
;
2021-03-08 deposited with the CCDC.	2021-04-12 downloaded from the CCDC.
;
_audit_creation_date             2021-02-04
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C4 H2 Er O8, C H8 N3'
_chemical_formula_sum            'C5 H8 Er N3 O8'
_chemical_formula_weight         405.40
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C5 N3 O8 Er H8'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Er Er -9.4367 3.9380 '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           54
_space_group_name_H-M_alt        'P c c a'
_space_group_name_Hall           '-P 2a 2ac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z'
'x+1/2, -y, -z+1/2'
'-x, y, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z'
'-x-1/2, y, z-1/2'
'x, -y, z-1/2'

_cell_length_a                   8.5549(7)
_cell_length_b                   6.6144(4)
_cell_length_c                   19.1726(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1084.89(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1208
_cell_measurement_temperature    460.0(2)
_cell_measurement_theta_max      71.4770
_cell_measurement_theta_min      4.5970
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    14.787
_exptl_absorpt_correction_T_max  0.05465
_exptl_absorpt_correction_T_min  0.00414
_exptl_absorpt_correction_type   sphere
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
Spherical absorption correction
 using equivalent radius and absorption coefficient.
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    2.482
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       sphere
_exptl_crystal_F_000             764
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_crystal_size_rad          0.400
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0404
_diffrn_reflns_av_unetI/netI     0.0402
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.965
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            3323
_diffrn_reflns_point_group_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.965
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.708
_diffrn_reflns_theta_min         4.613
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      460.0(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2887
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -103.00 -26.00   1.00    1.00    --  -41.91 -77.00 120.00   77
  2  ω    -92.00  -2.00   1.00    1.00    --  -41.91 125.00-120.00   90
  3  ω      2.00  31.00   1.00    1.00    --   41.91 -99.00-150.00   29
  4  ω     40.00 118.00   1.00    4.00    --  103.72-125.00   0.00   78
  5  ω     38.00  68.00   1.00    4.00    --  103.72-125.00 150.00   30
  6  ω     70.00 113.00   1.00    4.00    --  103.72-125.00 150.00   43
  7  ω     76.00 178.00   1.00    4.00    --  103.72  30.00  90.00  102
  8  ω    101.00 147.00   1.00    4.00    --  103.72 125.00 -30.00   46
  9  ω    110.00 177.00   1.00    4.00    --  103.72 125.00  30.00   67
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1360979000
_diffrn_orient_matrix_UB_12      0.1494384000
_diffrn_orient_matrix_UB_13      -0.0101271000
_diffrn_orient_matrix_UB_21      0.1164736000
_diffrn_orient_matrix_UB_22      -0.1777102000
_diffrn_orient_matrix_UB_23      0.0003804000
_diffrn_orient_matrix_UB_31      -0.0171681000
_diffrn_orient_matrix_UB_32      -0.0198761000
_diffrn_orient_matrix_UB_33      -0.0797219000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                654
_reflns_number_total             1033
_reflns_odcompleteness_completeness 97.43
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         3.023
_refine_diff_density_min         -0.665
_refine_diff_density_rms         0.463
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.106
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     80
_refine_ls_number_reflns         1033
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.1023
_refine_ls_R_factor_gt           0.0806
_refine_ls_restrained_S_all      1.104
_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)+(0.1299P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1864
_refine_ls_wR_factor_ref         0.2097
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C1) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
3.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C1(H1)
3.b X=CH2 refined with riding coordinates:
 N1(H4,H3), N2(H6,H5)
;
_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 0.250000 0.500000 0.11650(4) 0.0534(5) Uani 1 2 d S T P . .
O4 O 0.1427(15) 0.6769(17) 0.0192(5) 0.080(3) Uani 1 1 d . . . . .
O3 O 0.0233(15) 0.3346(18) 0.0687(4) 0.084(3) Uani 1 1 d . . . . .
O2 O 0.0695(18) 0.4950(15) 0.2022(6) 0.092(4) Uani 1 1 d . . . . .
C3 C -0.0338(19) 0.397(2) 0.0142(7) 0.069(3) Uani 1 1 d . . . . .
C2 C 0.000000 0.575(4) 0.250000 0.092(8) Uani 1 2 d S T P . .
H2 H 0.000000 0.715953 0.249999 0.110 Uiso 1 2 calc R U P . .
O1 O 0.2420(14) 0.8351(14) 0.1562(5) 0.074(2) Uani 1 1 d . . . . .
C1 C 0.250000 1.000000 0.1272(10) 0.070(5) Uani 1 2 d S TU P . .
H1 H 0.250003 1.000001 0.078715 0.084 Uiso 1 2 calc R U P . .
C4 C -0.250000 0.000000 0.1560(14) 0.087(6) Uani 1 2 d S T P . .
N1 N -0.250000 0.000000 0.0865(14) 0.156(17) Uani 1 2 d S T P . .
H1A H -0.192817 0.084904 0.064080 0.187 Uiso 1 1 calc R U . . .
H1B H -0.307184 -0.084904 0.064080 0.187 Uiso 1 1 calc R U . . .
N2 N -0.336(3) -0.128(3) 0.1892(7) 0.110(6) Uani 1 1 d . . . . .
H2A H -0.336860 -0.128977 0.234071 0.132 Uiso 1 1 calc R U . . .
H2B H -0.393263 -0.212719 0.166484 0.132 Uiso 1 1 calc R U . . .


_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 O4 2.386(9) . ?
Er1 O4 2.386(9) 2_565 ?
Er1 O3 2.408(11) 2_565 ?
Er1 O3 2.408(11) . ?
Er1 O2 2.255(11) 2_565 ?
Er1 O2 2.255(11) . ?
Er1 O1 2.345(10) 2_565 ?
Er1 O1 2.344(10) . ?
O4 C3 1.232(17) 5_565 ?
O3 C3 1.225(17) . ?
O2 C2 1.215(16) . ?
C3 C3 1.58(3) 5_565 ?
C2 H2 0.9300 . ?
O1 C1 1.225(13) . ?
C1 H1 0.9300 . ?
C4 N1 1.33(4) . ?
C4 N2 1.29(2) . ?
C4 N2 1.29(2) 2_455 ?
N1 H1A 0.8600 . ?
N1 H1B 0.8600 . ?
N2 H2A 0.8600 . ?
N2 H2B 0.8600 . ?

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
O4 Er1 O4 77.1(6) 2_565 . ?
O4 Er1 O3 67.4(3) 2_565 2_565 ?
O4 Er1 O3 67.4(3) . . ?
O4 Er1 O3 77.8(4) 2_565 . ?
O4 Er1 O3 77.8(4) . 2_565 ?
O3 Er1 O3 135.2(4) 2_565 . ?
O2 Er1 O4 145.7(4) . 2_565 ?
O2 Er1 O4 108.3(5) . . ?
O2 Er1 O4 145.7(4) 2_565 . ?
O2 Er1 O4 108.2(5) 2_565 2_565 ?
O2 Er1 O3 73.7(4) 2_565 2_565 ?
O2 Er1 O3 146.7(4) . 2_565 ?
O2 Er1 O3 73.7(4) . . ?
O2 Er1 O3 146.7(4) 2_565 . ?
O2 Er1 O2 86.5(8) 2_565 . ?
O2 Er1 O1 76.0(4) 2_565 2_565 ?
O2 Er1 O1 76.7(4) 2_565 . ?
O2 Er1 O1 76.7(4) . 2_565 ?
O2 Er1 O1 76.0(4) . . ?
O1 Er1 O4 77.2(4) . . ?
O1 Er1 O4 136.8(4) 2_565 . ?
O1 Er1 O4 136.8(4) . 2_565 ?
O1 Er1 O4 77.2(4) 2_565 2_565 ?
O1 Er1 O3 73.6(4) . 2_565 ?
O1 Er1 O3 73.6(4) 2_565 . ?
O1 Er1 O3 122.0(4) 2_565 2_565 ?
O1 Er1 O3 122.0(4) . . ?
O1 Er1 O1 142.2(5) . 2_565 ?
C3 O4 Er1 120.2(9) 5_565 . ?
C3 O3 Er1 119.5(10) . . ?
C2 O2 Er1 151.4(14) . . ?
O4 C3 C3 116.1(14) 5_565 5_565 ?
O3 C3 O4 127.6(14) . 5_565 ?
O3 C3 C3 116.1(15) . 5_565 ?
O2 C2 O2 128(3) . 4 ?
O2 C2 H2 115.9 . . ?
O2 C2 H2 115.9 4 . ?
C1 O1 Er1 133.9(11) . . ?
O1 C1 O1 126.2(19) 2_575 . ?
O1 C1 H1 116.9 2_575 . ?
O1 C1 H1 116.9 . . ?
N2 C4 N1 119.5(12) 2_455 . ?
N2 C4 N1 119.5(12) . . ?
N2 C4 N2 121(2) 2_455 . ?
C4 N1 H1A 120.0 . . ?
C4 N1 H1B 120.0 . . ?
H1A N1 H1B 120.0 . . ?
C4 N2 H2A 120.0 . . ?
C4 N2 H2B 120.0 . . ?
H2A N2 H2B 120.0 . . ?

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 O3 C3 O4 175.2(13) . . . 5_565 ?
Er1 O3 C3 C3 -8(2) . . . 5_565 ?
Er1 O2 C2 O2 -158(3) . . . 4 ?
Er1 O1 C1 O1 -172.9(12) . . . 2_575 ?

_olex2_date_sample_data_collection 2019-12-11
_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 7.149
_oxdiff_exptl_absorpt_empirical_full_min 0.496
####################################################################### 
# 
# 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_GuaEr(HCO2)2(C2O4)_310K
_database_code_depnum_ccdc_archive 'CCDC 2068778'
loop_
_audit_author_name
_audit_author_address
'Paul Saines'
;University of Kent
United Kingdom
;
_audit_update_record             
;
2021-03-08 deposited with the CCDC.	2021-04-12 downloaded from the CCDC.
;
_audit_creation_date             2021-02-04
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C4 H2 Er O8, C H8 N3'
_chemical_formula_sum            'C5 H8 Er N3 O8'
_chemical_formula_weight         405.40
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C5 N3 O8 Er H8'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Er Er -9.4367 3.9380 '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           54
_space_group_name_H-M_alt        'P c c a'
_space_group_name_Hall           '-P 2a 2ac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z'
'x+1/2, -y, -z+1/2'
'-x, y, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z'
'-x-1/2, y, z-1/2'
'x, -y, z-1/2'

_cell_length_a                   8.4795(4)
_cell_length_b                   6.6014(2)
_cell_length_c                   19.2633(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1078.28(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1171
_cell_measurement_temperature    309.99(10)
_cell_measurement_theta_max      71.8000
_cell_measurement_theta_min      4.5620
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    14.878
_exptl_absorpt_correction_T_max  0.05448
_exptl_absorpt_correction_T_min  0.00406
_exptl_absorpt_correction_type   sphere
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
Spherical absorption correction
 using equivalent radius and absorption coefficient.
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    2.497
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       sphere
_exptl_crystal_F_000             764
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_crystal_size_rad          0.400
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0607
_diffrn_reflns_av_unetI/netI     0.0514
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            3290
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.963
_diffrn_reflns_theta_min         4.591
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      309.99(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2887
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -103.00 -26.00   1.00    1.00    --  -41.91 -77.00 120.00   77
  2  ω    -92.00  -2.00   1.00    1.00    --  -41.91 125.00-120.00   90
  3  ω      2.00  31.00   1.00    1.00    --   41.91 -99.00-150.00   29
  4  ω     40.00 118.00   1.00    4.00    --  103.72-125.00   0.00   78
  5  ω     38.00  68.00   1.00    4.00    --  103.72-125.00 150.00   30
  6  ω     70.00 113.00   1.00    4.00    --  103.72-125.00 150.00   43
  7  ω     76.00 178.00   1.00    4.00    --  103.72  30.00  90.00  102
  8  ω    101.00 147.00   1.00    4.00    --  103.72 125.00 -30.00   46
  9  ω    110.00 177.00   1.00    4.00    --  103.72 125.00  30.00   67
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1317368000
_diffrn_orient_matrix_UB_12      -0.1453378000
_diffrn_orient_matrix_UB_13      -0.0234437000
_diffrn_orient_matrix_UB_21      -0.1085583000
_diffrn_orient_matrix_UB_22      0.1824130000
_diffrn_orient_matrix_UB_23      -0.0142950000
_diffrn_orient_matrix_UB_31      0.0619563000
_diffrn_orient_matrix_UB_32      0.0107379000
_diffrn_orient_matrix_UB_33      -0.0751117000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                701
_reflns_number_total             1045
_reflns_odcompleteness_completeness 99.57
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         3.781
_refine_diff_density_min         -0.895
_refine_diff_density_rms         0.480
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     80
_refine_ls_number_reflns         1045
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0970
_refine_ls_R_factor_gt           0.0829
_refine_ls_restrained_S_all      1.020
_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)+(0.1534P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1959
_refine_ls_wR_factor_ref         0.2222
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C1) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
3.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C1(H1)
3.b X=CH2 refined with riding coordinates:
 N1(H3,H4), N2(H5,H6)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Er1 Er 0.250000 0.500000 0.11627(4) 0.0482(5) Uani 1 2 d S T P . .
O4 O 0.1448(11) 0.6767(13) 0.0191(4) 0.068(2) Uani 1 1 d . . . . .
O3 O 0.0229(10) 0.3356(14) 0.0691(4) 0.067(2) Uani 1 1 d . . . . .
O2 O 0.0688(14) 0.4928(12) 0.2010(6) 0.075(3) Uani 1 1 d . . . . .
C3 C -0.0344(15) 0.3986(16) 0.0143(6) 0.059(3) Uani 1 1 d . . . . .
C2 C 0.000000 0.576(3) 0.250000 0.073(5) Uani 1 2 d S T P . .
H2 H -0.000001 0.717081 0.250000 0.087 Uiso 1 2 calc R U P . .
O1 O 0.2391(10) 0.8344(13) 0.1566(5) 0.0618(19) Uani 1 1 d . . . . .
C1 C 0.250000 1.000000 0.1276(10) 0.058(4) Uani 1 2 d S TU P . .
H1 H 0.250000 1.000003 0.079351 0.069 Uiso 1 2 calc R U P . .
C4 C -0.250000 0.000000 0.1573(12) 0.065(5) Uani 1 2 d S T P . .
N1 N -0.250000 0.000000 0.0895(13) 0.111(10) Uani 1 2 d S T P . .
H1A H -0.192076 0.084812 0.067164 0.133 Uiso 1 1 calc R U . . .
H1B H -0.307924 -0.084812 0.067164 0.133 Uiso 1 1 calc R U . . .
N2 N -0.3388(18) -0.130(2) 0.1908(6) 0.089(4) Uani 1 1 d . . . . .
H2A H -0.396412 -0.214365 0.168027 0.107 Uiso 1 1 calc R U . . .
H2B H -0.339549 -0.131111 0.235398 0.107 Uiso 1 1 calc R U . . .


_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 O4 2.379(8) . ?
Er1 O4 2.379(8) 2_565 ?
Er1 O3 2.390(8) . ?
Er1 O3 2.390(8) 2_565 ?
Er1 O2 2.242(10) . ?
Er1 O2 2.242(10) 2_565 ?
Er1 O1 2.342(9) 2_565 ?
Er1 O1 2.342(9) . ?
O4 C3 1.240(15) 5_565 ?
O3 C3 1.236(14) . ?
O2 C2 1.239(14) . ?
C3 C3 1.56(2) 5_565 ?
C2 H2 0.9300 . ?
O1 C1 1.231(13) . ?
C1 H1 0.9300 . ?
C4 N1 1.31(3) . ?
C4 N2 1.311(17) 2_455 ?
C4 N2 1.311(16) . ?
N1 H1A 0.8600 . ?
N1 H1B 0.8600 . ?
N2 H2A 0.8600 . ?
N2 H2B 0.8600 . ?

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
O4 Er1 O4 76.2(4) 2_565 . ?
O4 Er1 O3 77.3(3) 2_565 . ?
O4 Er1 O3 77.3(3) . 2_565 ?
O4 Er1 O3 67.8(3) 2_565 2_565 ?
O4 Er1 O3 67.8(3) . . ?
O3 Er1 O3 135.3(4) . 2_565 ?
O2 Er1 O4 109.0(4) 2_565 2_565 ?
O2 Er1 O4 145.0(3) 2_565 . ?
O2 Er1 O4 109.0(4) . . ?
O2 Er1 O4 145.0(3) . 2_565 ?
O2 Er1 O3 73.4(4) . . ?
O2 Er1 O3 147.0(3) 2_565 . ?
O2 Er1 O3 73.4(4) 2_565 2_565 ?
O2 Er1 O3 147.0(3) . 2_565 ?
O2 Er1 O2 86.6(6) . 2_565 ?
O2 Er1 O1 76.5(3) . 2_565 ?
O2 Er1 O1 75.6(3) . . ?
O2 Er1 O1 75.6(3) 2_565 2_565 ?
O2 Er1 O1 76.5(3) 2_565 . ?
O1 Er1 O4 77.5(3) . . ?
O1 Er1 O4 137.5(3) 2_565 . ?
O1 Er1 O4 137.5(3) . 2_565 ?
O1 Er1 O4 77.5(3) 2_565 2_565 ?
O1 Er1 O3 121.5(3) . . ?
O1 Er1 O3 121.5(3) 2_565 2_565 ?
O1 Er1 O3 74.3(3) 2_565 . ?
O1 Er1 O3 74.3(3) . 2_565 ?
O1 Er1 O1 141.3(5) . 2_565 ?
C3 O4 Er1 119.6(7) 5_565 . ?
C3 O3 Er1 119.3(7) . . ?
C2 O2 Er1 150.2(10) . . ?
O4 C3 C3 116.3(12) 5_565 5_565 ?
O3 C3 O4 127.2(11) . 5_565 ?
O3 C3 C3 116.3(12) . 5_565 ?
O2 C2 O2 127.2(19) 4 . ?
O2 C2 H2 116.4 4 . ?
O2 C2 H2 116.4 . . ?
C1 O1 Er1 133.2(10) . . ?
O1 C1 O1 126.1(18) . 2_575 ?
O1 C1 H1 116.9 . . ?
O1 C1 H1 116.9 2_575 . ?
N1 C4 N2 119.4(10) . 2_455 ?
N1 C4 N2 119.4(10) . . ?
N2 C4 N2 121(2) 2_455 . ?
C4 N1 H1A 120.0 . . ?
C4 N1 H1B 120.0 . . ?
H1A N1 H1B 120.0 . . ?
C4 N2 H2A 120.0 . . ?
C4 N2 H2B 120.0 . . ?
H2A N2 H2B 120.0 . . ?

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 O3 C3 O4 175.1(11) . . . 5_565 ?
Er1 O3 C3 C3 -8.2(18) . . . 5_565 ?
Er1 O2 C2 O2 -156(2) . . . 4 ?
Er1 O1 C1 O1 -170.6(9) . . . 2_575 ?

_olex2_date_sample_data_collection 2019-12-11
_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 4.958
_oxdiff_exptl_absorpt_empirical_full_min 0.458
