# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_nm273a-a
_database_code_depnum_ccdc_archive 'CCDC 2130639'
loop_
_audit_author_name
_audit_author_address
'Miguel Clemente-Leon' 'Universidad de Valencia'
_audit_update_record             
;
2021-12-23 deposited with the CCDC.	2022-05-10 downloaded from the CCDC.
;
_audit_creation_date             2021-05-19
_audit_creation_method           
;
Olex2 1.2
(compiled May 18 2018 14:05:52 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C15 H10 Er N9 O8, 2(H2 O), 2.5(O)'
_chemical_formula_sum            'C15 H14 Er N9 O12.50'
_chemical_formula_weight         687.61
_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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.9555(7)
_cell_length_b                   9.4191(7)
_cell_length_c                   15.4553(12)
_cell_angle_alpha                75.154(7)
_cell_angle_beta                 77.176(7)
_cell_angle_gamma                67.936(7)
_cell_volume                     1156.33(17)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4272
_cell_measurement_temperature    120.00(10)
_cell_measurement_theta_max      27.4140
_cell_measurement_theta_min      3.2630
_shelx_estimated_absorpt_T_max   0.781
_shelx_estimated_absorpt_T_min   0.469
_exptl_absorpt_coefficient_mu    3.712
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.83946
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.975
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             670
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.07
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0362
_diffrn_reflns_av_unetI/netI     0.0667
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.835
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            7799
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.835
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.870
_diffrn_reflns_theta_min         2.795
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      120.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0267
_diffrn_detector_type            Sapphire3
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.835
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -13.00  31.00   1.00    1.00    --   15.83  77.00   0.00   44
  2  ω     -9.00  82.00   1.00    1.00    --   15.83  38.00   0.00   91
  3  ω    -14.00  34.00   1.00    1.00    --   15.83  77.00-180.00   48
  4  ω    -18.00  39.00   1.00    1.00    --   15.83 -77.00  60.00   57
  5  ω    -57.00  41.00   1.00    1.00    --   15.83 -38.00-180.00   98
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'SuperNova, Single source at offset/far, Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0088316000
_diffrn_orient_matrix_UB_12      -0.0415654000
_diffrn_orient_matrix_UB_13      -0.0297788000
_diffrn_orient_matrix_UB_21      -0.0032731000
_diffrn_orient_matrix_UB_22      0.0650190000
_diffrn_orient_matrix_UB_23      -0.0358779000
_diffrn_orient_matrix_UB_31      0.0858012000
_diffrn_orient_matrix_UB_32      -0.0299662000
_diffrn_orient_matrix_UB_33      -0.0112015000
_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                4143
_reflns_number_total             4608
_reflns_odcompleteness_completeness 99.80
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     24.97
_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 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_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         1.214
_refine_diff_density_min         -1.468
_refine_diff_density_rms         0.163
_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     339
_refine_ls_number_reflns         4608
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0414
_refine_ls_R_factor_gt           0.0354
_refine_ls_restrained_S_all      1.046
_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)+(0.0158P)²+1.6867P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0680
_refine_ls_wR_factor_ref         0.0735
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Others
 Fixed Sof: O15(0.5) O11(0.5) O14(0.5) O12(0.5) O13(0.5)
3.a Free rotating group:
 O9(H9A,H9B), O10(H10A,H10B)
3.b Rotating group:
 O7(H7A,H7B), O8(H8A,H8B)
3.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C14(H14), C9(H9), C15(H15), C10(H10)
;
_atom_sites_solution_hydrogens   mixed
_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 0.66421(2) 0.60840(3) 0.21396(2) 0.01243(8) Uani 1 1 d . . . . .
O3 O 0.4463(3) 0.6188(4) 0.3288(2) 0.0128(7) Uani 1 1 d . . . . .
O4 O 0.2565(4) 0.5084(4) 0.6374(2) 0.0153(8) Uani 1 1 d . . . . .
O7 O 0.7311(4) 0.3328(4) 0.2445(2) 0.0166(8) Uani 1 1 d . . . . .
H7A H 0.793676 0.288240 0.287570 0.025 Uiso 1 1 d GR . . . .
H7B H 0.792985 0.292650 0.197710 0.025 Uiso 1 1 d GR . . . .
O5 O 0.4431(4) 0.8332(4) 0.1660(2) 0.0189(8) Uani 1 1 d . . . . .
O1 O 0.4631(4) 0.5392(4) 0.1695(2) 0.0158(8) Uani 1 1 d . . . . .
O2 O 0.2647(4) 0.4604(4) -0.0656(2) 0.0184(8) Uani 1 1 d . . . . .
O8 O 0.6990(4) 0.7914(4) 0.2811(2) 0.0206(8) Uani 1 1 d . . . . .
H8A H 0.709415 0.870132 0.240240 0.031 Uiso 1 1 d GR . . . .
H8B H 0.790443 0.751671 0.302283 0.031 Uiso 1 1 d GR . . . .
O6 O 0.2585(4) 1.1994(4) -0.0920(2) 0.0192(8) Uani 1 1 d . . . . .
N3 N -0.0366(4) 0.5233(5) 0.1892(3) 0.0151(9) Uani 1 1 d . . . . .
O9 O 0.8883(4) 0.1281(4) 0.3795(3) 0.0214(8) Uiso 1 1 d . . . . .
H9A H 0.913206 0.178030 0.409489 0.032 Uiso 1 1 d G . . . .
H9B H 0.974681 0.066248 0.355260 0.032 Uiso 1 1 d G . . . .
N4 N 0.1696(4) 0.6280(4) 0.4572(3) 0.0104(8) Uani 1 1 d . . . . .
N1 N 0.2125(4) 0.4794(5) 0.1217(3) 0.0135(9) Uani 1 1 d . . . . .
C7 C 0.3320(5) 0.5642(5) 0.4804(3) 0.0098(10) Uani 1 1 d . . . . .
C8 C 0.3620(5) 0.5059(5) 0.5690(3) 0.0091(10) Uani 1 1 d . . . . .
N7 N 0.1685(5) 1.0351(5) 0.0779(3) 0.0146(9) Uani 1 1 d . . . . .
N2 N 0.2229(5) 0.3683(6) 0.1993(3) 0.0280(12) Uani 1 1 d . . . . .
N6 N -0.0443(4) 0.6964(5) 0.3881(3) 0.0177(10) Uani 1 1 d . . . . .
C6 C 0.4607(5) 0.5648(5) 0.4103(3) 0.0105(10) Uani 1 1 d . . . . .
C12 C 0.3347(6) 1.0132(5) 0.0386(3) 0.0132(10) Uani 1 1 d . . . . .
N9 N -0.0857(5) 1.1417(5) 0.1285(3) 0.0225(10) Uani 1 1 d . . . . .
O10 O 0.1955(5) 0.9666(6) 0.3137(4) 0.0489(14) Uani 1 1 d . . . . .
H10A H 0.272752 0.954602 0.341328 0.073 Uiso 1 1 d G . . . .
H10B H 0.238775 0.906066 0.275773 0.073 Uiso 1 1 d G . . . .
C4 C 0.0584(5) 0.5702(5) 0.1170(3) 0.0132(10) Uani 1 1 d . . . . .
H4 H 0.022399 0.653778 0.070410 0.016 Uiso 1 1 calc R . . . .
N5 N 0.0435(4) 0.7193(5) 0.5086(3) 0.0202(10) Uani 1 1 d . . . . .
N8 N 0.1062(5) 0.9151(5) 0.0998(3) 0.0202(10) Uani 1 1 d . . . . .
C2 C 0.3548(5) 0.4885(6) 0.0601(3) 0.0130(10) Uani 1 1 d . . . . .
C13 C 0.3648(6) 1.1033(6) -0.0461(3) 0.0153(11) Uani 1 1 d . . . . .
C5 C 0.0700(6) 0.4017(7) 0.2364(4) 0.0259(14) Uani 1 1 d . . . . .
H5 H 0.037530 0.345326 0.291487 0.031 Uiso 1 1 calc R . . . .
C11 C 0.4594(5) 0.9137(5) 0.0885(3) 0.0131(10) Uani 1 1 d . . . . .
C1 C 0.4739(5) 0.5168(5) 0.0923(3) 0.0127(10) Uani 1 1 d . . . . .
C3 C 0.3695(5) 0.4768(5) -0.0292(3) 0.0131(10) Uani 1 1 d . . . . .
C14 C 0.0529(6) 1.1659(6) 0.0954(4) 0.0209(12) Uani 1 1 d . . . . .
H14 H 0.067759 1.261673 0.085580 0.025 Uiso 1 1 calc R . . . .
C9 C 0.1150(6) 0.6173(6) 0.3869(4) 0.0208(12) Uani 1 1 d . . . . .
H9 H 0.179550 0.561664 0.342228 0.025 Uiso 1 1 calc R . . . .
C15 C -0.0464(6) 0.9871(6) 0.1308(4) 0.0222(12) Uani 1 1 d . . . . .
H15 H -0.121695 0.935637 0.152714 0.027 Uiso 1 1 calc R . . . .
C10 C -0.0790(6) 0.7548(6) 0.4637(4) 0.0215(12) Uani 1 1 d . . . . .
H10 H -0.183700 0.816768 0.483259 0.026 Uiso 1 1 calc R . . . .
O15 O 0.4434(8) 1.2611(8) 0.3322(5) 0.0226(17) Uiso 0.5 1 d . . P A 1
O11 O 0.4552(8) 0.9608(8) 0.3755(5) 0.0221(16) Uiso 0.5 1 d . . P B 1
O14 O 0.5257(9) 1.1337(9) 0.2616(6) 0.037(2) Uiso 0.5 1 d . . P C 2
O12 O 0.3610(10) 0.9066(10) 0.4764(6) 0.042(2) Uiso 0.5 1 d . . P D 2
O13 O 0.4075(10) 0.9135(10) 0.5592(7) 0.045(2) Uiso 0.5 1 d . . P E 1


_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 O3 2.319(3) . ?
Er1 O4 2.416(3) 2_666 ?
Er1 O7 2.377(3) . ?
Er1 O5 2.377(3) . ?
Er1 O1 2.409(3) . ?
Er1 O2 2.426(3) 2_665 ?
Er1 O8 2.369(3) . ?
Er1 O6 2.433(3) 2_675 ?
Er1 N3 2.461(4) 1_655 ?
O3 C6 1.247(6) . ?
O4 C8 1.250(5) . ?
O7 H7A 0.8825 . ?
O7 H7B 0.8820 . ?
O5 C11 1.254(6) . ?
O1 C1 1.241(6) . ?
O2 C3 1.268(6) . ?
O8 H8A 0.8621 . ?
O8 H8B 0.8617 . ?
O6 C13 1.246(6) . ?
N3 C4 1.331(6) . ?
N3 C5 1.347(6) . ?
O9 H9A 0.8498 . ?
O9 H9B 0.8500 . ?
N4 C7 1.438(6) . ?
N4 N5 1.367(5) . ?
N4 C9 1.326(6) . ?
N1 N2 1.369(6) . ?
N1 C4 1.329(6) . ?
N1 C2 1.429(6) . ?
C7 C8 1.385(7) . ?
C7 C6 1.396(6) . ?
C8 C6 1.545(6) 2_666 ?
N7 C12 1.435(6) . ?
N7 N8 1.377(5) . ?
N7 C14 1.323(6) . ?
N2 C5 1.313(6) . ?
N6 C9 1.337(6) . ?
N6 C10 1.342(7) . ?
C12 C13 1.397(7) . ?
C12 C11 1.395(7) . ?
N9 C14 1.314(6) . ?
N9 C15 1.356(7) . ?
O10 H10A 0.8501 . ?
O10 H10B 0.8501 . ?
C4 H4 0.9300 . ?
N5 C10 1.320(7) . ?
N8 C15 1.318(6) . ?
C2 C1 1.404(6) . ?
C2 C3 1.386(7) . ?
C13 C11 1.530(6) 2_675 ?
C5 H5 0.9300 . ?
C1 C3 1.532(6) 2_665 ?
C14 H14 0.9300 . ?
C9 H9 0.9300 . ?
C15 H15 0.9300 . ?
C10 H10 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 Er1 O4 66.19(10) . 2_666 ?
O3 Er1 O7 87.90(11) . . ?
O3 Er1 O5 72.95(11) . . ?
O3 Er1 O1 69.95(11) . . ?
O3 Er1 O2 135.11(11) . 2_665 ?
O3 Er1 O8 83.36(11) . . ?
O3 Er1 O6 134.50(11) . 2_675 ?
O3 Er1 N3 141.28(13) . 1_655 ?
O4 Er1 O2 137.35(11) 2_666 2_665 ?
O4 Er1 O6 132.63(11) 2_666 2_675 ?
O4 Er1 N3 75.13(12) 2_666 1_655 ?
O7 Er1 O4 68.06(12) . 2_666 ?
O7 Er1 O5 137.77(11) . . ?
O7 Er1 O1 69.60(11) . . ?
O7 Er1 O2 75.70(12) . 2_665 ?
O7 Er1 O6 135.81(12) . 2_675 ?
O7 Er1 N3 79.16(12) . 1_655 ?
O5 Er1 O4 130.45(11) . 2_666 ?
O5 Er1 O1 68.53(12) . . ?
O5 Er1 O2 91.64(12) . 2_665 ?
O5 Er1 O6 65.36(11) . 2_675 ?
O5 Er1 N3 137.59(12) . 1_655 ?
O1 Er1 O4 118.62(11) . 2_666 ?
O1 Er1 O2 65.18(10) . 2_665 ?
O1 Er1 O6 108.72(12) . 2_675 ?
O1 Er1 N3 135.17(12) . 1_655 ?
O2 Er1 O6 65.14(12) 2_665 2_675 ?
O2 Er1 N3 76.69(12) 2_665 1_655 ?
O8 Er1 O4 68.63(12) . 2_666 ?
O8 Er1 O7 135.63(13) . . ?
O8 Er1 O5 80.19(12) . . ?
O8 Er1 O1 143.41(11) . . ?
O8 Er1 O2 136.39(11) . 2_665 ?
O8 Er1 O6 72.65(12) . 2_675 ?
O8 Er1 N3 81.06(13) . 1_655 ?
O6 Er1 N3 72.83(12) 2_675 1_655 ?
C6 O3 Er1 124.0(3) . . ?
C8 O4 Er1 120.4(3) . 2_666 ?
Er1 O7 H7A 111.0 . . ?
Er1 O7 H7B 110.8 . . ?
H7A O7 H7B 102.9 . . ?
C11 O5 Er1 119.5(3) . . ?
C1 O1 Er1 122.4(3) . . ?
C3 O2 Er1 120.6(3) . 2_665 ?
Er1 O8 H8A 109.8 . . ?
Er1 O8 H8B 109.8 . . ?
H8A O8 H8B 103.9 . . ?
C13 O6 Er1 118.1(3) . 2_675 ?
C4 N3 Er1 127.4(3) . 1_455 ?
C4 N3 C5 103.0(4) . . ?
C5 N3 Er1 128.7(3) . 1_455 ?
H9A O9 H9B 109.5 . . ?
N5 N4 C7 121.5(4) . . ?
C9 N4 C7 129.6(4) . . ?
C9 N4 N5 108.9(4) . . ?
N2 N1 C2 121.1(4) . . ?
C4 N1 N2 110.1(4) . . ?
C4 N1 C2 128.8(4) . . ?
C8 C7 N4 122.0(4) . . ?
C8 C7 C6 120.2(4) . . ?
C6 C7 N4 117.8(4) . . ?
O4 C8 C7 125.8(4) . . ?
O4 C8 C6 114.5(4) . 2_666 ?
C7 C8 C6 119.7(4) . 2_666 ?
N8 N7 C12 122.0(4) . . ?
C14 N7 C12 127.9(4) . . ?
C14 N7 N8 110.1(4) . . ?
C5 N2 N1 101.9(4) . . ?
C9 N6 C10 101.2(4) . . ?
O3 C6 C7 125.2(4) . . ?
O3 C6 C8 114.8(4) . 2_666 ?
C7 C6 C8 120.0(4) . 2_666 ?
C13 C12 N7 118.1(4) . . ?
C11 C12 N7 119.5(4) . . ?
C11 C12 C13 122.2(4) . . ?
C14 N9 C15 103.0(4) . . ?
H10A O10 H10B 104.5 . . ?
N3 C4 H4 125.2 . . ?
N1 C4 N3 109.7(4) . . ?
N1 C4 H4 125.2 . . ?
C10 N5 N4 101.9(4) . . ?
C15 N8 N7 101.2(4) . . ?
C1 C2 N1 117.7(4) . . ?
C3 C2 N1 120.4(4) . . ?
C3 C2 C1 121.9(4) . . ?
O6 C13 C12 125.3(4) . . ?
O6 C13 C11 115.4(4) . 2_675 ?
C12 C13 C11 119.3(4) . 2_675 ?
N3 C5 H5 122.3 . . ?
N2 C5 N3 115.3(5) . . ?
N2 C5 H5 122.3 . . ?
O5 C11 C12 126.5(4) . . ?
O5 C11 C13 115.1(4) . 2_675 ?
C12 C11 C13 118.4(4) . 2_675 ?
O1 C1 C2 125.1(4) . . ?
O1 C1 C3 115.5(4) . 2_665 ?
C2 C1 C3 119.4(4) . 2_665 ?
O2 C3 C2 126.5(4) . . ?
O2 C3 C1 115.0(4) . 2_665 ?
C2 C3 C1 118.6(4) . 2_665 ?
N7 C14 H14 124.7 . . ?
N9 C14 N7 110.5(4) . . ?
N9 C14 H14 124.7 . . ?
N4 C9 N6 111.6(5) . . ?
N4 C9 H9 124.2 . . ?
N6 C9 H9 124.2 . . ?
N9 C15 H15 122.4 . . ?
N8 C15 N9 115.2(4) . . ?
N8 C15 H15 122.4 . . ?
N6 C10 H10 121.8 . . ?
N5 C10 N6 116.3(4) . . ?
N5 C10 H10 121.8 . . ?

_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 1.164
_oxdiff_exptl_absorpt_empirical_full_min 0.815
####################################################################### 
# 
# 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_nm273a360k08
_database_code_depnum_ccdc_archive 'CCDC 2130641'
loop_
_audit_author_name
_audit_author_address
'Miguel Clemente-Leon' 'Universidad de Valencia'
_audit_update_record             
;
2021-12-23 deposited with the CCDC.	2022-05-10 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT973_nm273a360k08        
;
PROBLEM: Check Calcd Positive Resid. Density on       Er1       4.07 eA-3
RESPONSE: Dehydration caused structural damage of part of the crystal, which could be responsible of this error.. 
;
_vrf_PLAT213_nm273a360k08        
;
PROBLEM: Atom O3              has ADP max/min Ratio .....        4.5 oblate
RESPONSE: Dehydration caused structural damage of part of the crystal, which could be responsible of this error.. 
;
_vrf_PLAT342_nm273a360k08        
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.03444 Ang.
RESPONSE: Dehydration caused structural damage of part of the crystal, which could be responsible of this error.. 
;
_vrf_PLAT971_nm273a360k08        
;
PROBLEM: Check Calcd Resid. Dens.  1.22A   From N6              2.80 eA-3
RESPONSE: Dehydration caused structural damage of part of the crystal, which could be responsible of this error.. 
;
# Added during the CSD deposition process: Thursday 23 December 2021 09:06 AM
# end Validation Reply Form

_audit_creation_date             2021-05-21
_audit_creation_method           
;
Olex2 1.2
(compiled May 18 2018 14:05:52 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C15 H8 Er N9 O7, 0.5(O)'
_chemical_formula_sum            'C15 H8 Er N9 O7.50'
_chemical_formula_weight         601.56
_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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.0051(13)
_cell_length_b                   9.3427(17)
_cell_length_c                   12.533(2)
_cell_angle_alpha                93.979(15)
_cell_angle_beta                 97.759(14)
_cell_angle_gamma                115.991(16)
_cell_volume                     929.3(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2272
_cell_measurement_temperature    359.95(10)
_cell_measurement_theta_max      25.0850
_cell_measurement_theta_min      3.3120
_shelx_estimated_absorpt_T_max   0.633
_shelx_estimated_absorpt_T_min   0.476
_exptl_absorpt_coefficient_mu    4.584
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.08808
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            violet
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    2.150
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       'rect. Prism'
_exptl_crystal_F_000             578
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1450
_diffrn_reflns_av_unetI/netI     0.1500
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.953
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            9454
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.953
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.390
_diffrn_reflns_theta_min         3.039
_diffrn_ambient_temperature      359.95(10)
_diffrn_detector_area_resol_mean 16.0267
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.953
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   -5.00   85.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       15.9817   57.0000  -60.0000 90

#__ type_ start__ end____ width___ exp.time_
  2 omega  -10.00   35.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       15.9817   77.0000   30.0000 45

#__ type_ start__ end____ width___ exp.time_
  3 omega  -42.00   46.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       15.9817  -77.0000  150.0000 88

#__ type_ start__ end____ width___ exp.time_
  4 omega  -14.00   58.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       15.9817  -99.0000  -30.0000 72

#__ type_ start__ end____ width___ exp.time_
  5 omega  -43.00   37.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       15.9817  -57.0000   30.0000 80

#__ type_ start__ end____ width___ exp.time_
  6 omega  -49.00   80.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       15.9817    0.0000  150.0000 129

#__ type_ start__ end____ width___ exp.time_
  7 omega   36.00   76.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       15.9817 -129.0000 -127.4605 40

#__ type_ start__ end____ width___ exp.time_
  8 omega    1.00   42.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       15.9817   77.0000   90.0000 41

#__ type_ start__ end____ width___ exp.time_
  9 omega  -10.00   87.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       15.9817   38.0000 -150.0000 97
;
_diffrn_measurement_device_type  
'SuperNova, Single source at offset), Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0247469000
_diffrn_orient_matrix_UB_12      0.0393816000
_diffrn_orient_matrix_UB_13      0.0544574000
_diffrn_orient_matrix_UB_21      -0.0263865000
_diffrn_orient_matrix_UB_22      0.0577219000
_diffrn_orient_matrix_UB_23      -0.0162227000
_diffrn_orient_matrix_UB_31      -0.0814903000
_diffrn_orient_matrix_UB_32      -0.0490203000
_diffrn_orient_matrix_UB_33      0.0101411000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2448
_reflns_number_total             3640
_reflns_odcompleteness_completeness 99.48
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     24.97
_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, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
;
_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         3.727
_refine_diff_density_min         -3.050
_refine_diff_density_rms         0.388
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.111
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     270
_refine_ls_number_reflns         3640
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1678
_refine_ls_R_factor_gt           0.1222
_refine_ls_restrained_S_all      1.111
_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)+(0.1392P)²+37.0371P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2923
_refine_ls_wR_factor_ref         0.3318
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(O3) = Uanis(O4)
Uanis(C10) = Uanis(C5)
Uanis(C10) = Uanis(C9) = Uanis(C5) = Uanis(C4)
3. Others
 Fixed Sof: O8(0.5)
4.a Rotating group:
 O7(H7A,H7B)
4.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C9(H9), C10(H10), C14(H14), C15(H15)
;
_atom_sites_solution_hydrogens   mixed
_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
C1 C 0.365(3) 0.518(3) 0.9370(17) 0.038(5) Uani 1 1 d . . . . .
C2 C 0.320(3) 0.381(3) 0.9892(19) 0.038(5) Uani 1 1 d . . . . .
C3 C 0.454(2) 0.355(2) 1.0482(17) 0.029(4) Uani 1 1 d . . . . .
C4 C 0.074(3) 0.226(3) 1.069(2) 0.047(3) Uani 1 1 d . . . . .
H4 H 0.125091 0.254339 1.141725 0.056 Uiso 1 1 calc R . . . .
C5 C -0.100(3) 0.118(3) 0.922(2) 0.047(3) Uani 1 1 d . . . . .
H5 H -0.197815 0.051955 0.872530 0.056 Uiso 1 1 calc R . . . .
C6 C 0.371(2) 0.533(2) 0.5317(19) 0.031(5) Uani 1 1 d . . . . .
C7 C 0.357(3) 0.489(3) 0.424(2) 0.038(5) Uani 1 1 d . . . . .
C8 C 0.480(2) 0.453(2) 0.3858(16) 0.027(4) Uani 1 1 d . . . . .
C9 C 0.058(3) 0.374(3) 0.347(2) 0.047(3) Uani 1 1 d . . . . .
H9 H 0.021309 0.290988 0.388875 0.056 Uiso 1 1 calc R . . . .
C10 C 0.070(3) 0.534(3) 0.231(2) 0.047(3) Uani 1 1 d . . . . .
H10 H 0.036170 0.578657 0.174083 0.056 Uiso 1 1 calc R . . . .
C11 C 0.552(2) 0.959(3) 0.6039(19) 0.032(5) Uani 1 1 d . . . . .
C12 C 0.677(3) 1.038(3) 0.545(2) 0.042(6) Uani 1 1 d . . . . .
C13 C 0.370(3) 0.925(3) 0.5605(16) 0.030(4) Uani 1 1 d . . . . .
C14 C 0.980(3) 1.218(3) 0.595(2) 0.043(6) Uani 1 1 d . . . . .
H14 H 0.979968 1.311563 0.575407 0.052 Uiso 1 1 calc R . . . .
C15 C 1.060(4) 1.055(4) 0.652(2) 0.060(8) Uani 1 1 d . . . . .
H15 H 1.130502 1.012654 0.680627 0.072 Uiso 1 1 calc R . . . .
Er1 Er 0.34971(13) 0.71842(14) 0.75248(9) 0.0410(4) Uani 1 1 d . . . . .
N1 N 0.150(2) 0.273(3) 0.9876(17) 0.045(5) Uani 1 1 d . . . . .
N2 N 0.039(3) 0.205(3) 0.8939(19) 0.069(7) Uani 1 1 d . . . . .
N3 N -0.093(3) 0.128(3) 1.031(2) 0.064(7) Uani 1 1 d . . . . .
N4 N 0.220(2) 0.479(2) 0.3500(15) 0.033(4) Uani 1 1 d . . . . .
N5 N 0.230(2) 0.586(3) 0.2788(17) 0.043(5) Uani 1 1 d . . . . .
N6 N -0.041(2) 0.407(2) 0.2736(18) 0.044(5) Uani 1 1 d . . . . .
N7 N 0.844(2) 1.076(2) 0.5859(17) 0.042(5) Uani 1 1 d . . . . .
N8 N 0.898(3) 0.967(3) 0.623(2) 0.059(6) Uani 1 1 d . . . . .
N9 N 1.117(3) 1.203(3) 0.638(2) 0.058(6) Uani 1 1 d . . . . .
O1 O 0.264(2) 0.542(2) 0.8747(16) 0.055(5) Uani 1 1 d . . . . .
O2 O 0.433(2) 0.2367(17) 1.0959(13) 0.040(4) Uani 1 1 d . . . . .
O3 O 0.2709(18) 0.571(2) 0.5733(12) 0.038(3) Uani 1 1 d . . . . .
O4 O 0.4771(18) 0.411(2) 0.2891(13) 0.038(3) Uani 1 1 d . . . . .
O5 O 0.5714(18) 0.916(2) 0.6961(14) 0.050(5) Uani 1 1 d . . . . .
O6 O 0.2657(18) 0.8513(18) 0.6191(13) 0.038(4) Uani 1 1 d . . . . .
O7 O 0.344(3) 0.926(2) 0.8560(17) 0.062(5) Uani 1 1 d . . . . .
H7A H 0.437351 1.021817 0.858896 0.093 Uiso 1 1 d GR . . . .
H7B H 0.348876 0.913712 0.927685 0.093 Uiso 1 1 d GR . . . .
O8 O 0.442(5) 0.218(4) 0.780(3) 0.050(8) Uiso 0.5 1 d . . P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.40(3) . ?
C1 C3 1.52(3) 2_667 ?
C1 O1 1.22(3) . ?
C2 C3 1.45(3) . ?
C2 N1 1.41(3) . ?
C3 O2 1.25(2) . ?
C4 N1 1.30(3) . ?
C4 N3 1.36(3) . ?
C5 N2 1.28(3) . ?
C5 N3 1.35(4) . ?
C6 C7 1.35(3) . ?
C6 C8 1.53(3) 2_666 ?
C6 O3 1.27(2) . ?
C7 C8 1.42(3) . ?
C7 N4 1.41(3) . ?
C8 O4 1.24(2) . ?
C9 N4 1.34(3) . ?
C9 N6 1.34(3) . ?
C10 N5 1.34(3) . ?
C10 N6 1.37(3) . ?
C11 C12 1.39(3) . ?
C11 C13 1.54(3) . ?
C11 O5 1.26(3) . ?
C12 C13 1.45(3) 2_676 ?
C12 N7 1.39(3) . ?
C13 O6 1.26(2) . ?
C14 N7 1.33(3) . ?
C14 N9 1.34(3) . ?
C15 N8 1.31(4) . ?
C15 N9 1.28(4) . ?
Er1 N6 2.464(18) 2_566 ?
Er1 O1 2.282(16) . ?
Er1 O2 2.404(16) 2_667 ?
Er1 O3 2.391(16) . ?
Er1 O4 2.442(13) 2_666 ?
Er1 O5 2.286(14) . ?
Er1 O6 2.383(15) . ?
Er1 O7 2.28(2) . ?
N1 N2 1.35(3) . ?
N4 N5 1.37(3) . ?
N7 N8 1.39(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 C3 121(2) . 2_667 ?
O1 C1 C2 123(2) . . ?
O1 C1 C3 115.7(19) . 2_667 ?
C1 C2 C3 117.8(19) . . ?
C1 C2 N1 122(2) . . ?
N1 C2 C3 120.6(19) . . ?
C2 C3 C1 121.0(19) . 2_667 ?
O2 C3 C1 113.9(19) . 2_667 ?
O2 C3 C2 125.0(18) . . ?
N1 C4 N3 110(2) . . ?
N2 C5 N3 114(2) . . ?
C7 C6 C8 121.0(18) . 2_666 ?
O3 C6 C7 125.1(19) . . ?
O3 C6 C8 114(2) . 2_666 ?
C6 C7 C8 121(2) . . ?
C6 C7 N4 119.9(18) . . ?
N4 C7 C8 119(2) . . ?
C7 C8 C6 118.4(19) . 2_666 ?
O4 C8 C6 116.4(17) . 2_666 ?
O4 C8 C7 125.2(19) . . ?
N6 C9 N4 109(2) . . ?
N5 C10 N6 113(2) . . ?
C12 C11 C13 119.7(19) . . ?
O5 C11 C12 127.0(19) . . ?
O5 C11 C13 113.3(17) . . ?
C11 C12 C13 118.6(19) . 2_676 ?
C11 C12 N7 120(2) . . ?
N7 C12 C13 121.2(18) . 2_676 ?
C12 C13 C11 121.6(18) 2_676 . ?
O6 C13 C11 115.1(17) . . ?
O6 C13 C12 123.1(19) . 2_676 ?
N7 C14 N9 110(2) . . ?
N9 C15 N8 116(2) . . ?
O1 Er1 N6 71.3(6) . 2_566 ?
O1 Er1 O2 66.1(6) . 2_667 ?
O1 Er1 O3 109.3(7) . . ?
O1 Er1 O4 86.0(6) . 2_666 ?
O1 Er1 O5 146.8(6) . . ?
O1 Er1 O6 145.5(5) . . ?
O1 Er1 O7 95.0(7) . . ?
O2 Er1 N6 133.5(6) 2_667 2_566 ?
O2 Er1 O4 67.8(6) 2_667 2_666 ?
O3 Er1 N6 78.4(6) . 2_566 ?
O3 Er1 O2 132.7(5) . 2_667 ?
O3 Er1 O4 64.9(5) . 2_666 ?
O4 Er1 N6 127.1(6) 2_666 2_566 ?
O5 Er1 N6 141.4(6) . 2_566 ?
O5 Er1 O2 81.3(5) . 2_667 ?
O5 Er1 O3 88.3(6) . . ?
O5 Er1 O4 76.1(6) . 2_666 ?
O5 Er1 O6 66.8(5) . . ?
O6 Er1 N6 74.6(5) . 2_566 ?
O6 Er1 O2 142.4(5) . 2_667 ?
O6 Er1 O3 67.7(5) . . ?
O6 Er1 O4 119.4(5) . 2_666 ?
O7 Er1 N6 85.6(7) . 2_566 ?
O7 Er1 O2 80.6(7) . 2_667 ?
O7 Er1 O3 144.3(6) . . ?
O7 Er1 O4 145.0(7) . 2_666 ?
O7 Er1 O5 84.7(7) . . ?
O7 Er1 O6 77.4(7) . . ?
C4 N1 C2 129(2) . . ?
C4 N1 N2 109(2) . . ?
N2 N1 C2 122(2) . . ?
C5 N2 N1 105(2) . . ?
C5 N3 C4 102(2) . . ?
C9 N4 C7 125.1(19) . . ?
C9 N4 N5 110.1(18) . . ?
N5 N4 C7 124.4(18) . . ?
C10 N5 N4 103.0(18) . . ?
C9 N6 C10 104.2(19) . . ?
C9 N6 Er1 125.0(15) . 2_566 ?
C10 N6 Er1 130.4(14) . 2_566 ?
C14 N7 C12 128(2) . . ?
C14 N7 N8 107.3(19) . . ?
N8 N7 C12 124.4(19) . . ?
C15 N8 N7 103(2) . . ?
C15 N9 C14 104(2) . . ?
C1 O1 Er1 121.2(15) . . ?
C3 O2 Er1 115.9(13) . 2_667 ?
C6 O3 Er1 121.3(14) . . ?
C8 O4 Er1 118.8(12) . 2_666 ?
C11 O5 Er1 120.5(12) . . ?
C13 O6 Er1 117.0(13) . . ?

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

data_nm273a
_database_code_depnum_ccdc_archive 'CCDC 2130640'
loop_
_audit_author_name
_audit_author_address
'Miguel Clemente-Leon' 'Universidad de Valencia'
_audit_update_record             
;
2021-12-23 deposited with the CCDC.	2022-05-10 downloaded from the CCDC.
;
_audit_creation_date             2021-05-19
_audit_creation_method           
;
Olex2 1.2
(compiled May 18 2018 14:05:52 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C15 H10 Er N9 O8, 2(H2 O)'
_chemical_formula_sum            'C15 H14 Er N9 O10'
_chemical_formula_weight         647.61
_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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.6201(3)
_cell_length_b                   10.4220(4)
_cell_length_c                   11.9887(4)
_cell_angle_alpha                80.139(3)
_cell_angle_beta                 79.145(3)
_cell_angle_gamma                82.373(3)
_cell_volume                     1036.52(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    11707
_cell_measurement_temperature    125(7)
_cell_measurement_theta_max      27.9900
_cell_measurement_theta_min      3.7740
_shelx_estimated_absorpt_T_max   0.616
_shelx_estimated_absorpt_T_min   0.438
_exptl_absorpt_coefficient_mu    4.126
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.58283
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    2.075
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             630
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.13
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0203
_diffrn_reflns_av_unetI/netI     0.0223
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.868
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            14194
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.868
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.040
_diffrn_reflns_theta_min         3.292
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      125(7)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0267
_diffrn_detector_type            Sapphire3
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.868
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -83.00   2.00   1.00    6.00    --  -15.04 -67.00-173.29   85
  2  ω    -83.00   7.00   1.00    6.00    --  -15.04 -63.00  61.70   90
  3  ω    -26.00   0.00   1.00    6.00    --  -15.04 -57.00-150.00   26
  4  ω    -81.00   6.00   1.00    6.00    --  -15.04 -57.00 -60.00   87
  5  ω    -30.00  37.00   1.00    6.00    --   15.83 -57.00 120.00   67
  6  ω    -46.00  37.00   1.00    6.00    --   15.83 -57.00  60.00   83
  7  ω    -49.00  39.00   1.00    6.00    --   15.83 -64.00-159.55   88
  8  ω    -53.00  37.00   1.00    6.00    --   15.83 -57.00 -30.00   90
  9  ω    -26.00  40.00   1.00    6.00    --   15.83 -67.00 -88.76   66
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'SuperNova, Single source at offset/far, Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0760836000
_diffrn_orient_matrix_UB_12      0.0081494000
_diffrn_orient_matrix_UB_13      0.0105585000
_diffrn_orient_matrix_UB_21      -0.0020798000
_diffrn_orient_matrix_UB_22      -0.0579894000
_diffrn_orient_matrix_UB_23      0.0407951000
_diffrn_orient_matrix_UB_31      0.0361000000
_diffrn_orient_matrix_UB_32      -0.0373452000
_diffrn_orient_matrix_UB_33      -0.0440140000
_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                4239
_reflns_number_total             4366
_reflns_odcompleteness_completeness 99.75
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     24.97
_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 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_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         0.878
_refine_diff_density_min         -0.925
_refine_diff_density_rms         0.086
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     324
_refine_ls_number_reflns         4366
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0162
_refine_ls_R_factor_gt           0.0155
_refine_ls_restrained_S_all      1.055
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0136P)²+1.3068P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0370
_refine_ls_wR_factor_ref         0.0373
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2.a Free rotating group:
 O9(H9A,H9B), O10(H10A,H10B)
2.b Rotating group:
 O7(H7A,H7B), O8(H8A,H8B)
2.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C9(H9), C10(H10), C14(H14), C15(H15)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.3875(3) 0.6082(2) 0.52507(19) 0.0091(4) Uani 1 1 d . . . . .
C2 C 0.4298(3) 0.5872(2) 0.41098(19) 0.0108(4) Uani 1 1 d . . . . .
C3 C 0.5392(3) 0.4822(2) 0.37957(19) 0.0097(4) Uani 1 1 d . . . . .
C4 C 0.3687(3) 0.8080(2) 0.3065(2) 0.0173(5) Uani 1 1 d . . . . .
H4 H 0.434267 0.850841 0.337817 0.021 Uiso 1 1 calc R . . . .
C5 C 0.2051(3) 0.7651(3) 0.2155(2) 0.0208(6) Uani 1 1 d . . . . .
H5 H 0.130579 0.776151 0.166849 0.025 Uiso 1 1 calc R . . . .
C6 C 0.4939(3) 0.8961(2) 0.59660(18) 0.0075(4) Uani 1 1 d . . . . .
C7 C 0.6414(3) 0.9230(2) 0.53138(19) 0.0089(4) Uani 1 1 d . . . . .
C8 C 0.6575(3) 1.0232(2) 0.43675(18) 0.0078(4) Uani 1 1 d . . . . .
C9 C 0.8710(3) 0.8654(2) 0.63612(19) 0.0101(4) Uani 1 1 d . . . . .
H9 H 0.858000 0.938452 0.673193 0.012 Uiso 1 1 calc R . . . .
C10 C 0.9520(3) 0.6855(2) 0.5792(2) 0.0178(5) Uani 1 1 d . . . . .
H10 H 1.012352 0.605858 0.570336 0.021 Uiso 1 1 calc R . . . .
C11 C -0.0117(3) 0.9006(2) 0.93345(19) 0.0091(4) Uani 1 1 d . . . . .
C12 C -0.1426(3) 0.9366(2) 1.01359(19) 0.0091(4) Uani 1 1 d . . . . .
C13 C -0.1407(3) 1.0333(2) 1.08195(18) 0.0085(4) Uani 1 1 d . . . . .
C14 C -0.4069(3) 0.7036(2) 1.0840(2) 0.0135(5) Uani 1 1 d . . . . .
H14 H -0.445226 0.627616 1.126571 0.016 Uiso 1 1 calc R . . . .
C15 C -0.3748(3) 0.8651(2) 0.9538(2) 0.0127(5) Uani 1 1 d . . . . .
H15 H -0.381710 0.926368 0.888245 0.015 Uiso 1 1 calc R . . . .
Er1 Er 0.21939(2) 0.74255(2) 0.74931(2) 0.00616(4) Uani 1 1 d . . . . .
N1 N 0.3601(2) 0.67909(18) 0.32791(16) 0.0111(4) Uani 1 1 d . . . . .
N2 N 0.2512(2) 0.6494(2) 0.26921(18) 0.0167(4) Uani 1 1 d . . . . .
N3 N 0.2730(3) 0.8671(2) 0.23549(18) 0.0211(5) Uani 1 1 d . . . . .
N4 N 0.7798(2) 0.84569(18) 0.56377(15) 0.0081(4) Uani 1 1 d . . . . .
N5 N 0.8310(3) 0.7279(2) 0.52638(18) 0.0174(4) Uani 1 1 d . . . . .
N6 N 0.9825(2) 0.76658(18) 0.64784(16) 0.0106(4) Uani 1 1 d . . . . .
N7 N -0.2777(2) 0.86641(18) 1.02774(16) 0.0093(4) Uani 1 1 d . . . . .
N8 N -0.2966(2) 0.7611(2) 1.11303(16) 0.0147(4) Uani 1 1 d . . . . .
N9 N -0.4599(2) 0.7645(2) 0.98679(17) 0.0144(4) Uani 1 1 d . . . . .
O1 O 0.28970(19) 0.70029(15) 0.55765(13) 0.0111(3) Uani 1 1 d . . . . .
O2 O 0.58457(19) 0.45376(15) 0.28106(13) 0.0118(3) Uani 1 1 d . . . . .
O3 O 0.47487(18) 0.80949(15) 0.68336(13) 0.0096(3) Uani 1 1 d . . . . .
O4 O 0.78555(18) 1.05342(15) 0.37742(13) 0.0092(3) Uani 1 1 d . . . . .
O5 O -0.00858(18) 0.81591(15) 0.86988(13) 0.0108(3) Uani 1 1 d . . . . .
O6 O -0.25270(18) 1.07185(15) 1.15396(13) 0.0105(3) Uani 1 1 d . . . . .
O7 O 0.2994(2) 0.66299(16) 0.92512(13) 0.0130(3) Uani 1 1 d . . . . .
H7A H 0.218086 0.657667 0.978055 0.020 Uiso 1 1 d GR . . . .
H7B H 0.351211 0.718644 0.942907 0.020 Uiso 1 1 d GR . . . .
O8 O 0.0894(2) 0.55315(15) 0.81327(14) 0.0138(3) Uani 1 1 d . . . . .
H8A H -0.011054 0.574086 0.829648 0.021 Uiso 1 1 d GR . . . .
H8B H 0.115458 0.514884 0.877235 0.021 Uiso 1 1 d GR . . . .
O9 O 0.7578(2) 0.53820(18) 0.87446(16) 0.0212(4) Uani 1 1 d . . . . .
H9A H 0.696666 0.609133 0.868420 0.032 Uiso 1 1 d G . . . .
H9B H 0.741415 0.498514 0.822117 0.032 Uiso 1 1 d G . . . .
O10 O 0.1677(3) 0.35567(19) 0.69099(18) 0.0339(5) Uani 1 1 d . . . . .
H10A H 0.202504 0.296907 0.741445 0.051 Uiso 1 1 d G . . . .
H10B H 0.172771 0.323854 0.629516 0.051 Uiso 1 1 d G . . . .


_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
C1 C2 1.395(3) . ?
C1 C3 1.530(3) 2_666 ?
C1 O1 1.254(3) . ?
C2 C3 1.400(3) . ?
C2 N1 1.420(3) . ?
C3 O2 1.245(3) . ?
C4 H4 0.9300 . ?
C4 N1 1.333(3) . ?
C4 N3 1.317(3) . ?
C5 H5 0.9300 . ?
C5 N2 1.315(3) . ?
C5 N3 1.355(3) . ?
C6 C7 1.397(3) . ?
C6 C8 1.537(3) 2_676 ?
C6 O3 1.256(3) . ?
C7 C8 1.403(3) . ?
C7 N4 1.427(3) . ?
C8 O4 1.242(3) . ?
C9 H9 0.9300 . ?
C9 N4 1.332(3) . ?
C9 N6 1.320(3) . ?
C10 H10 0.9300 . ?
C10 N5 1.310(3) . ?
C10 N6 1.356(3) . ?
C11 C12 1.393(3) . ?
C11 C13 1.530(3) 2_577 ?
C11 O5 1.256(3) . ?
C12 C13 1.407(3) . ?
C12 N7 1.425(3) . ?
C13 O6 1.241(3) . ?
C14 H14 0.9300 . ?
C14 N8 1.315(3) . ?
C14 N9 1.357(3) . ?
C15 H15 0.9300 . ?
C15 N7 1.331(3) . ?
C15 N9 1.322(3) . ?
Er1 N6 2.5317(19) 1_455 ?
Er1 O1 2.3648(15) . ?
Er1 O2 2.5060(16) 2_666 ?
Er1 O3 2.3505(15) . ?
Er1 O4 2.3928(15) 2_676 ?
Er1 O5 2.3336(15) . ?
Er1 O6 2.4919(15) 2_577 ?
Er1 O7 2.3245(15) . ?
Er1 O8 2.3423(16) . ?
N1 N2 1.368(3) . ?
N4 N5 1.369(3) . ?
N7 N8 1.370(3) . ?
O7 H7A 0.8535 . ?
O7 H7B 0.8532 . ?
O8 H8A 0.8578 . ?
O8 H8B 0.8569 . ?
O9 H9A 0.8500 . ?
O9 H9B 0.8502 . ?
O10 H10A 0.8506 . ?
O10 H10B 0.8501 . ?

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
C2 C1 C3 120.9(2) . 2_666 ?
O1 C1 C2 124.0(2) . . ?
O1 C1 C3 115.13(19) . 2_666 ?
C1 C2 C3 121.5(2) . . ?
C1 C2 N1 116.9(2) . . ?
C3 C2 N1 121.6(2) . . ?
C2 C3 C1 117.58(19) . 2_666 ?
O2 C3 C1 115.53(19) . 2_666 ?
O2 C3 C2 126.9(2) . . ?
N1 C4 H4 124.1 . . ?
N3 C4 H4 124.1 . . ?
N3 C4 N1 111.7(2) . . ?
N2 C5 H5 122.1 . . ?
N2 C5 N3 115.8(2) . . ?
N3 C5 H5 122.1 . . ?
C7 C6 C8 119.35(19) . 2_676 ?
O3 C6 C7 124.4(2) . . ?
O3 C6 C8 116.27(19) . 2_676 ?
C6 C7 C8 122.5(2) . . ?
C6 C7 N4 118.09(19) . . ?
C8 C7 N4 119.44(19) . . ?
C7 C8 C6 118.17(19) . 2_676 ?
O4 C8 C6 116.60(19) . 2_676 ?
O4 C8 C7 125.2(2) . . ?
N4 C9 H9 124.8 . . ?
N6 C9 H9 124.8 . . ?
N6 C9 N4 110.48(19) . . ?
N5 C10 H10 122.6 . . ?
N5 C10 N6 114.8(2) . . ?
N6 C10 H10 122.6 . . ?
C12 C11 C13 119.83(19) . 2_577 ?
O5 C11 C12 124.4(2) . . ?
O5 C11 C13 115.79(19) . 2_577 ?
C11 C12 C13 122.2(2) . . ?
C11 C12 N7 116.91(19) . . ?
C13 C12 N7 120.81(19) . . ?
C12 C13 C11 117.95(19) . 2_577 ?
O6 C13 C11 115.98(19) . 2_577 ?
O6 C13 C12 126.1(2) . . ?
N8 C14 H14 122.8 . . ?
N8 C14 N9 114.4(2) . . ?
N9 C14 H14 122.8 . . ?
N7 C15 H15 124.8 . . ?
N9 C15 H15 124.8 . . ?
N9 C15 N7 110.4(2) . . ?
O1 Er1 N6 67.15(6) . 1_455 ?
O1 Er1 O2 64.42(5) . 2_666 ?
O1 Er1 O4 71.19(5) . 2_676 ?
O1 Er1 O6 133.34(5) . 2_577 ?
O2 Er1 N6 115.65(6) 2_666 1_455 ?
O3 Er1 N6 130.40(6) . 1_455 ?
O3 Er1 O1 74.20(5) . . ?
O3 Er1 O2 70.45(5) . 2_666 ?
O3 Er1 O4 67.91(5) . 2_676 ?
O3 Er1 O6 70.33(5) . 2_577 ?
O4 Er1 N6 70.96(6) 2_676 1_455 ?
O4 Er1 O2 125.26(5) 2_676 2_666 ?
O4 Er1 O6 67.97(5) 2_676 2_577 ?
O5 Er1 N6 70.51(6) . 1_455 ?
O5 Er1 O1 137.48(5) . . ?
O5 Er1 O2 142.92(5) . 2_666 ?
O5 Er1 O3 135.83(5) . . ?
O5 Er1 O4 91.72(5) . 2_676 ?
O5 Er1 O6 65.68(5) . 2_577 ?
O5 Er1 O8 77.04(6) . . ?
O6 Er1 N6 117.29(6) 2_577 1_455 ?
O6 Er1 O2 126.52(5) 2_577 2_666 ?
O7 Er1 N6 142.02(6) . 1_455 ?
O7 Er1 O1 137.57(6) . . ?
O7 Er1 O2 73.46(5) . 2_666 ?
O7 Er1 O3 87.57(5) . . ?
O7 Er1 O4 136.38(5) . 2_676 ?
O7 Er1 O5 81.29(6) . . ?
O7 Er1 O6 69.99(5) . 2_577 ?
O7 Er1 O8 76.67(6) . . ?
O8 Er1 N6 72.67(6) . 1_455 ?
O8 Er1 O1 93.86(6) . . ?
O8 Er1 O2 71.09(5) . 2_666 ?
O8 Er1 O3 141.17(6) . . ?
O8 Er1 O4 143.62(5) . 2_676 ?
O8 Er1 O6 132.66(5) . 2_577 ?
C4 N1 C2 127.2(2) . . ?
C4 N1 N2 108.81(19) . . ?
N2 N1 C2 123.31(19) . . ?
C5 N2 N1 102.0(2) . . ?
C4 N3 C5 101.6(2) . . ?
C9 N4 C7 129.33(19) . . ?
C9 N4 N5 109.27(18) . . ?
N5 N4 C7 121.24(18) . . ?
C10 N5 N4 102.55(18) . . ?
C9 N6 C10 102.90(19) . . ?
C9 N6 Er1 129.68(15) . 1_655 ?
C10 N6 Er1 126.94(15) . 1_655 ?
C15 N7 C12 129.08(19) . . ?
C15 N7 N8 109.30(18) . . ?
N8 N7 C12 119.53(18) . . ?
C14 N8 N7 102.70(18) . . ?
C15 N9 C14 103.18(19) . . ?
C1 O1 Er1 125.02(14) . . ?
C3 O2 Er1 119.87(14) . 2_666 ?
C6 O3 Er1 118.11(14) . . ?
C8 O4 Er1 117.28(14) . 2_676 ?
C11 O5 Er1 123.67(14) . . ?
C13 O6 Er1 118.39(14) . 2_577 ?
Er1 O7 H7A 109.6 . . ?
Er1 O7 H7B 109.6 . . ?
H7A O7 H7B 104.4 . . ?
Er1 O8 H8A 109.8 . . ?
Er1 O8 H8B 109.9 . . ?
H8A O8 H8B 104.2 . . ?
H9A O9 H9B 104.5 . . ?
H10A O10 H10B 109.4 . . ?

_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 2.196
_oxdiff_exptl_absorpt_empirical_full_min 0.598
####################################################################### 
# 
# 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_nm273_vacuum_bis
_database_code_depnum_ccdc_archive 'CCDC 2130642'
loop_
_audit_author_name
_audit_author_address
'Miguel Clemente-Leon' 'Universidad de Valencia'
_audit_update_record             
;
2021-12-23 deposited with the CCDC.	2022-05-10 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT973_nm273_vacuum_bis    
;
PROBLEM: Check Calcd Positive Resid. Density on       Er1       3.53 eA-3
RESPONSE: Dehydration caused structural damage of part of the crystal, which could be responsible of this error.. 
;
_vrf_PLAT084_nm273_vacuum_bis    
;
PROBLEM: High wR2 Value (i.e. > 0.25) ...................       0.36 Report
RESPONSE: Dehydration caused structural damage of part of the crystal, which could be responsible of this error.. 
;
_vrf_PLAT213_nm273_vacuum_bis    
;
PROBLEM: Atom O1              has ADP max/min Ratio .....        4.8 oblate
RESPONSE: Dehydration caused structural damage of part of the crystal, which could be responsible of this error.. 
;
_vrf_PLAT342_nm273_vacuum_bis    
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.03556 Ang.
RESPONSE: Dehydration caused structural damage of part of the crystal, which could be responsible of this error.. 
;
_vrf_PLAT369_nm273_vacuum_bis    
;
PROBLEM: Long   C(sp2)-C(sp2) Bond  C1       - C3_b     .       1.57 Ang.
RESPONSE: Dehydration caused structural damage of part of the crystal, which could be responsible of this error.. 
;
_vrf_PLAT420_nm273_vacuum_bis    
;
PROBLEM: D-H Bond Without Acceptor  O8       --H8A      .     Please Check
RESPONSE: Dehydration caused structural damage of part of the crystal, which could be responsible of this error.. 
;
_vrf_PLAT971_nm273_vacuum_bis    
;
PROBLEM: Check Calcd Resid. Dens.  1.86A   From N8              3.37 eA-3
RESPONSE: Dehydration caused structural damage of part of the crystal, which could be responsible of this error.. 
;
_vrf_PLAT972_nm273_vacuum_bis    
;
PROBLEM: Check Calcd Resid. Dens.  0.95A   From Er1            -2.67 eA-3
RESPONSE: Dehydration caused structural damage of part of the crystal, which could be responsible of this error.. 
;
# Added during the CSD deposition process: Thursday 23 December 2021 09:06 AM
# end Validation Reply Form

_audit_creation_date             2021-12-23
_audit_creation_method           
;
Olex2 1.2
(compiled May 18 2018 14:05:52 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C15 H8 Er N9 O7, H2 O'
_chemical_formula_sum            'C15 H10 Er N9 O8'
_chemical_formula_weight         611.58
_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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.013(3)
_cell_length_b                   9.200(3)
_cell_length_c                   12.495(3)
_cell_angle_alpha                94.90(2)
_cell_angle_beta                 98.10(2)
_cell_angle_gamma                115.67(3)
_cell_volume                     912.1(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    1671
_cell_measurement_temperature    119.95(10)
_cell_measurement_theta_max      22.5330
_cell_measurement_theta_min      3.3190
_shelx_estimated_absorpt_T_max   0.604
_shelx_estimated_absorpt_T_min   0.344
_exptl_absorpt_coefficient_mu    4.674
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.74893
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            violet
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    2.227
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             590
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1745
_diffrn_reflns_av_unetI/netI     0.2099
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.875
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            10668
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.875
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.076
_diffrn_reflns_theta_min         3.075
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      119.95(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0267
_diffrn_detector_type            Sapphire3
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.875
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -35.00  51.00   1.00    6.00    --  -16.06  57.00  30.00   86
  2  ω    -89.00  25.00   1.00    6.00    --  -16.06 -19.00 -60.00  114
  3  ω    -84.00 -25.00   1.00    6.00    --  -16.06 141.00 -85.58   59
  4  ω    -85.00   3.00   1.00    6.00    --  -16.06 -57.00 120.00   88
  5  ω    -41.00  14.00   1.00    6.00    --  -16.06 -77.00  30.00   55
  6  ω    -22.00  42.00   1.00    6.00    --  -16.06  77.00 -90.00   64
  7  ω    -40.00  13.00   1.00    6.00    --  -16.06 -77.00-120.00   53
  8  ω    -86.00   9.00   1.00    6.00    --  -16.06 -38.00-150.00   95
  9  ω    -15.00  59.00   1.00    6.00    --   16.92 -99.00 120.00   74
 10  ω     20.00  83.00   1.00    6.00    --   16.92-139.00 -99.15   63
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'SuperNova, Single source at offset/far, Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0735041000
_diffrn_orient_matrix_UB_12      -0.0113153000
_diffrn_orient_matrix_UB_13      0.0088841000
_diffrn_orient_matrix_UB_21      -0.0483991000
_diffrn_orient_matrix_UB_22      -0.0810839000
_diffrn_orient_matrix_UB_23      0.0085773000
_diffrn_orient_matrix_UB_31      -0.0138384000
_diffrn_orient_matrix_UB_32      -0.0285729000
_diffrn_orient_matrix_UB_33      -0.0567955000
_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                2311
_reflns_number_total             3881
_reflns_odcompleteness_completeness 99.60
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     24.97
_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 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_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         4.787
_refine_diff_density_min         -2.835
_refine_diff_density_rms         0.429
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     272
_refine_ls_number_reflns         3881
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.2072
_refine_ls_R_factor_gt           0.1400
_refine_ls_restrained_S_all      1.089
_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)+(0.1259P)²+48.7313P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2986
_refine_ls_wR_factor_ref         0.3613
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Restrained distances
 C4-C5
 2.07 with sigma of 0.02
 C5-C4
 2.07 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(N8) = Uanis(N9)
Uanis(C7) = Uanis(C2) = Uanis(C12)
Uanis(C13) = Uanis(C11)
Uanis(N4) = Uanis(N6)
4.a Free rotating group:
 O8(H8A,H8B)
4.b Rotating group:
 O7(H7A,H7B)
4.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C9(H9), C10(H10), C14(H14), C15(H15)
;
_atom_sites_solution_hydrogens   mixed
_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
C1 C 0.637(3) 0.478(3) 0.0573(18) 0.026(5) Uani 1 1 d . . . . .
C2 C 0.683(3) 0.620(3) 0.0093(17) 0.027(3) Uani 1 1 d . . . . .
C3 C 0.552(3) 0.644(3) -0.0506(15) 0.021(4) Uani 1 1 d . . . . .
C4 C 0.926(2) 0.782(3) -0.0704(14) 0.022(5) Uani 1 1 d D . . . .
H4 H 0.872451 0.757584 -0.143561 0.027 Uiso 1 1 calc R . . . .
C5 C 1.104(3) 0.877(3) 0.0731(16) 0.031(5) Uani 1 1 d D . . . .
H5 H 1.207283 0.936072 0.120311 0.038 Uiso 1 1 calc R . . . .
C6 C 0.632(3) 0.466(3) 0.4693(17) 0.027(5) Uani 1 1 d . . . . .
C7 C 0.640(3) 0.513(3) 0.5768(17) 0.027(3) Uani 1 1 d . . . . .
C8 C 0.519(3) 0.541(2) 0.6177(19) 0.028(5) Uani 1 1 d . . . . .
C9 C 0.941(3) 0.623(3) 0.6519(17) 0.025(5) Uani 1 1 d . . . . .
H9 H 0.976499 0.699987 0.605408 0.030 Uiso 1 1 calc R . . . .
C10 C 0.930(3) 0.472(3) 0.7744(17) 0.030(5) Uani 1 1 d . . . . .
H10 H 0.963753 0.427652 0.831782 0.036 Uiso 1 1 calc R . . . .
C11 C 0.444(3) 0.040(2) 0.3956(16) 0.021(3) Uani 1 1 d . . . . .
C12 C 0.325(3) -0.039(3) 0.4528(17) 0.027(3) Uani 1 1 d . . . . .
C13 C 0.635(3) 0.079(2) 0.4410(16) 0.021(3) Uani 1 1 d . . . . .
C14 C 0.022(3) -0.210(3) 0.3981(16) 0.029(5) Uani 1 1 d . . . . .
H14 H 0.022271 -0.305189 0.417089 0.035 Uiso 1 1 calc R . . . .
C15 C -0.049(3) -0.040(3) 0.3462(17) 0.031(5) Uani 1 1 d . . . . .
H15 H -0.114408 0.009513 0.319433 0.037 Uiso 1 1 calc R . . . .
Er1 Er 0.65027(15) 0.27930(14) 0.24512(8) 0.0358(5) Uani 1 1 d . . . . .
N1 N 0.845(2) 0.727(2) 0.0094(14) 0.024(4) Uani 1 1 d . . . . .
N2 N 0.966(2) 0.793(2) 0.1086(15) 0.033(5) Uani 1 1 d . . . . .
N3 N 1.085(2) 0.874(3) -0.0378(17) 0.032(5) Uani 1 1 d . . . . .
N4 N 0.779(3) 0.521(2) 0.6550(13) 0.029(3) Uani 1 1 d . . . . .
N5 N 0.769(3) 0.422(3) 0.7288(14) 0.037(5) Uani 1 1 d . . . . .
N6 N 1.042(3) 0.593(2) 0.7286(13) 0.029(3) Uani 1 1 d . . . . .
N7 N 0.158(3) -0.073(2) 0.4095(14) 0.028(4) Uani 1 1 d . . . . .
N8 N 0.119(3) 0.045(3) 0.3766(15) 0.035(4) Uani 1 1 d . . . . .
N9 N -0.121(3) -0.201(3) 0.3562(15) 0.035(4) Uani 1 1 d . . . . .
O1 O 0.7395(19) 0.452(2) 0.1211(12) 0.031(4) Uani 1 1 d . . . . .
O2 O 0.571(2) 0.7629(19) -0.0971(12) 0.033(4) Uani 1 1 d . . . . .
O3 O 0.7314(19) 0.4331(19) 0.4255(11) 0.027(3) Uani 1 1 d . . . . .
O4 O 0.515(2) 0.5831(19) 0.7129(11) 0.030(4) Uani 1 1 d . . . . .
O5 O 0.433(2) 0.0864(19) 0.3042(11) 0.028(3) Uani 1 1 d . . . . .
O6 O 0.7374(19) 0.1501(18) 0.3860(12) 0.027(3) Uani 1 1 d . . . . .
O7 O 0.659(2) 0.0655(19) 0.1466(13) 0.034(4) Uani 1 1 d . . . . .
H7A H 0.582349 -0.024515 0.158236 0.051 Uiso 1 1 d GR . . . .
H7B H 0.751074 0.061620 0.170383 0.051 Uiso 1 1 d GR . . . .
O8 O 0.563(3) -0.223(2) 0.2243(17) 0.047(5) Uani 1 1 d . . . . .
H8A H 0.534809 -0.316721 0.188178 0.071 Uiso 1 1 d G . . . .
H8B H 0.556786 -0.239704 0.289781 0.071 Uiso 1 1 d G . . . .


_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
C1 C2 1.40(3) . ?
C1 C3 1.57(3) 2_665 ?
C1 O1 1.26(2) . ?
C2 C3 1.42(3) . ?
C2 N1 1.36(3) . ?
C3 O2 1.24(3) . ?
C4 H4 0.9300 . ?
C4 N1 1.33(3) . ?
C4 N3 1.29(3) . ?
C5 H5 0.9300 . ?
C5 N2 1.31(3) . ?
C5 N3 1.37(3) . ?
C6 C7 1.36(3) . ?
C6 C8 1.59(3) 2_666 ?
C6 O3 1.24(3) . ?
C7 C8 1.38(3) . ?
C7 N4 1.45(3) . ?
C8 O4 1.23(3) . ?
C9 H9 0.9300 . ?
C9 N4 1.36(3) . ?
C9 N6 1.35(3) . ?
C10 H10 0.9300 . ?
C10 N5 1.34(3) . ?
C10 N6 1.37(3) . ?
C11 C12 1.35(3) . ?
C11 C13 1.60(3) . ?
C11 O5 1.26(2) . ?
C12 C13 1.45(3) 2_656 ?
C12 N7 1.40(3) . ?
C13 O6 1.22(3) . ?
C14 H14 0.9300 . ?
C14 N7 1.30(3) . ?
C14 N9 1.36(3) . ?
C15 H15 0.9300 . ?
C15 N8 1.35(3) . ?
C15 N9 1.36(3) . ?
Er1 N6 2.46(2) 2_766 ?
Er1 O1 2.286(16) . ?
Er1 O2 2.388(16) 2_665 ?
Er1 O3 2.390(14) . ?
Er1 O4 2.417(17) 2_666 ?
Er1 O5 2.268(17) . ?
Er1 O6 2.430(15) . ?
Er1 O7 2.266(16) . ?
N1 N2 1.42(2) . ?
N4 N5 1.34(3) . ?
N7 N8 1.36(2) . ?
O7 H7A 0.8583 . ?
O7 H7B 0.8588 . ?
O8 H8A 0.8501 . ?
O8 H8B 0.8499 . ?

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
C2 C1 C3 121.8(18) . 2_665 ?
O1 C1 C2 123(2) . . ?
O1 C1 C3 114.5(19) . 2_665 ?
C1 C2 C3 117(2) . . ?
N1 C2 C1 124(2) . . ?
N1 C2 C3 119(2) . . ?
C2 C3 C1 120.9(19) . 2_665 ?
O2 C3 C1 113.4(18) . 2_665 ?
O2 C3 C2 126(2) . . ?
N1 C4 H4 122.9 . . ?
N3 C4 H4 122.9 . . ?
N3 C4 N1 114.3(17) . . ?
N2 C5 H5 122.1 . . ?
N2 C5 N3 115.7(17) . . ?
N3 C5 H5 122.1 . . ?
C7 C6 C8 118(2) . 2_666 ?
O3 C6 C7 129(2) . . ?
O3 C6 C8 112.5(19) . 2_666 ?
C6 C7 C8 125(2) . . ?
C6 C7 N4 117(2) . . ?
C8 C7 N4 117.5(19) . . ?
C7 C8 C6 117(2) . 2_666 ?
O4 C8 C6 113(2) . 2_666 ?
O4 C8 C7 129(2) . . ?
N4 C9 H9 126.1 . . ?
N6 C9 H9 126.1 . . ?
N6 C9 N4 108(2) . . ?
N5 C10 H10 123.1 . . ?
N5 C10 N6 114(2) . . ?
N6 C10 H10 123.1 . . ?
C12 C11 C13 119.9(17) . . ?
O5 C11 C12 131(2) . . ?
O5 C11 C13 109.4(18) . . ?
C11 C12 C13 122(2) . 2_656 ?
C11 C12 N7 118.2(18) . . ?
N7 C12 C13 120(2) . 2_656 ?
C12 C13 C11 117.9(19) 2_656 . ?
O6 C13 C11 117.0(17) . . ?
O6 C13 C12 125(2) . 2_656 ?
N7 C14 H14 122.9 . . ?
N7 C14 N9 114(2) . . ?
N9 C14 H14 122.9 . . ?
N8 C15 H15 121.2 . . ?
N8 C15 N9 118(2) . . ?
N9 C15 H15 121.2 . . ?
O1 Er1 N6 69.7(5) . 2_766 ?
O1 Er1 O2 67.1(5) . 2_665 ?
O1 Er1 O3 110.0(6) . . ?
O1 Er1 O4 87.0(5) . 2_666 ?
O1 Er1 O6 144.6(5) . . ?
O2 Er1 N6 134.3(6) 2_665 2_766 ?
O2 Er1 O3 130.5(5) 2_665 . ?
O2 Er1 O4 66.3(5) 2_665 2_666 ?
O2 Er1 O6 143.8(5) 2_665 . ?
O3 Er1 N6 78.5(5) . 2_766 ?
O3 Er1 O4 64.2(5) . 2_666 ?
O3 Er1 O6 66.3(5) . . ?
O4 Er1 N6 125.7(6) 2_666 2_766 ?
O4 Er1 O6 118.2(5) 2_666 . ?
O5 Er1 N6 141.5(5) . 2_766 ?
O5 Er1 O1 148.4(5) . . ?
O5 Er1 O2 81.5(5) . 2_665 ?
O5 Er1 O3 87.0(5) . . ?
O5 Er1 O4 76.5(6) . 2_666 ?
O5 Er1 O6 66.3(5) . . ?
O6 Er1 N6 75.2(6) . 2_766 ?
O7 Er1 N6 85.0(6) . 2_766 ?
O7 Er1 O1 95.0(6) . . ?
O7 Er1 O2 84.4(5) . 2_665 ?
O7 Er1 O3 142.5(5) . . ?
O7 Er1 O4 147.3(6) . 2_666 ?
O7 Er1 O5 85.4(6) . . ?
O7 Er1 O6 77.1(5) . . ?
C2 N1 N2 120.8(18) . . ?
C4 N1 C2 132.6(18) . . ?
C4 N1 N2 106.4(18) . . ?
C5 N2 N1 101.8(17) . . ?
C4 N3 C5 101.8(17) . . ?
C9 N4 C7 121.8(18) . . ?
N5 N4 C7 126(2) . . ?
N5 N4 C9 111.9(19) . . ?
N4 N5 C10 103(2) . . ?
C9 N6 C10 104(2) . . ?
C9 N6 Er1 124.2(16) . 2_766 ?
C10 N6 Er1 132.0(14) . 2_766 ?
C14 N7 C12 129(2) . . ?
C14 N7 N8 110(2) . . ?
N8 N7 C12 121.2(19) . . ?
C15 N8 N7 100.5(19) . . ?
C15 N9 C14 98(2) . . ?
C1 O1 Er1 120.5(15) . . ?
C3 O2 Er1 116.5(14) . 2_665 ?
C6 O3 Er1 121.8(13) . . ?
C8 O4 Er1 121.2(14) . 2_666 ?
C11 O5 Er1 124.7(14) . . ?
C13 O6 Er1 116.7(13) . . ?
Er1 O7 H7A 109.6 . . ?
Er1 O7 H7B 110.0 . . ?
H7A O7 H7B 104.1 . . ?
H8A O8 H8B 104.5 . . ?

_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 1.502
_oxdiff_exptl_absorpt_empirical_full_min 0.752
