# Supplementary Information (SI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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_20230227ron01_auto
_database_code_depnum_ccdc_archive 'CCDC 2256998'
loop_
_audit_author_name
_audit_author_address
'Javier Ellena'
;University of Sao Paulo
Brazil
;
_audit_update_record             
;
2023-04-17 deposited with the CCDC.	2025-02-13 downloaded from the CCDC.
;
_audit_creation_date             2023-03-02
_audit_creation_method           
;
Olex2 1.5-ac5-023
(compiled 2022.04.12 svn.rca3783a0 for Rigaku Oxford Diffraction, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2019/2
loop_
_audit_author_email
ronan.souza1@unioeste.br
javiere@ifsc.usp.br
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C5 H9 N Ni O5, H2 O'
_chemical_formula_sum            'C5 H11 N Ni O6'
_chemical_formula_weight         239.86
_chemical_absolute_configuration rm
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C15 H29 N3 O13 Ni'
_chemical_oxdiff_usercomment     
'Ronan Farias Freire de Souza - Amostra 1 -27-02-2023'
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'
Ni Ni 0.3393 1.1124 '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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   7.0577(2)
_cell_length_b                   10.2307(3)
_cell_length_c                   11.5950(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     837.23(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5177
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      33.9240
_cell_measurement_theta_min      2.6440
_shelx_estimated_absorpt_T_max   0.820
_shelx_estimated_absorpt_T_min   0.733
_exptl_absorpt_coefficient_mu    2.317
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.80068
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.84a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'light green'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.903
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             496
_exptl_crystal_size_max          0.143
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.089
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0212
_diffrn_reflns_av_unetI/netI     0.0262
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            5632
_diffrn_reflns_point_group_measured_fraction_full 0.978
_diffrn_reflns_point_group_measured_fraction_max 0.949
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.691
_diffrn_reflns_theta_min         2.655
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -16.00   9.00   0.50    3.00    --  -12.12 -77.00 -90.00   50
  2  ω    -16.00  10.00   0.50    3.00    --  -12.12 -77.00-180.00   52
  3  ω    -27.00   0.00   0.50    3.00    --  -12.12 -57.00 -90.00   54
  4  ω     -9.00  44.00   0.50    3.00    --  -12.12  20.00 107.00  106
  5  ω      5.00  36.00   0.50    3.00    --   12.91  57.00  30.00   62
  6  ω    -52.00 -27.00   0.50    3.00    --   12.91 -19.00 -90.00   50
  7  ω    -60.00 -35.00   0.50    3.00    --   12.91 -20.00 -59.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0247351000
_diffrn_orient_matrix_UB_12      -0.0583811000
_diffrn_orient_matrix_UB_13      0.0293452000
_diffrn_orient_matrix_UB_21      0.0111766000
_diffrn_orient_matrix_UB_22      0.0357889000
_diffrn_orient_matrix_UB_23      0.0519519000
_diffrn_orient_matrix_UB_31      -0.0967800000
_diffrn_orient_matrix_UB_32      -0.0107828000
_diffrn_orient_matrix_UB_33      0.0134838000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_reflns_Friedel_coverage         0.623
_reflns_Friedel_fraction_full    0.944
_reflns_Friedel_fraction_max     0.878
_reflns_number_gt                2006
_reflns_number_total             2065
_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 1.171.42.84a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.84a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.84a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5-ac5-023 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-ac5-023 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.288
_refine_diff_density_min         -0.295
_refine_diff_density_rms         0.062
_refine_ls_abs_structure_details 
;
 Flack x determined using 762 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.001(7)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     130
_refine_ls_number_reflns         2065
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0201
_refine_ls_R_factor_gt           0.0190
_refine_ls_restrained_S_all      1.067
_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)+(0.0198P)²+0.1786P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0433
_refine_ls_wR_factor_ref         0.0438
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2.a Free rotating group:
 O6(H6A,H6B)
2.b Rotating group:
 O5(H5A,H5B)
2.c Ternary CH refined with riding coordinates:
 C2(H2)
2.d Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C4(H4A,H4B)
;
_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
Ni1 Ni 0.86425(3) 0.55722(3) 0.95993(2) 0.00654(8) Uani 1 1 d . . . . .
O2 O 0.5184(2) 0.77534(16) 1.01996(14) 0.0093(3) Uani 1 1 d . . . . .
O3 O 0.88846(19) 0.93835(16) 0.52941(13) 0.0101(3) Uani 1 1 d . . . . .
O4 O 0.9894(2) 1.00799(16) 0.69724(15) 0.0112(3) Uani 1 1 d . . . . .
O5 O 0.7161(2) 0.38390(15) 0.94358(15) 0.0105(3) Uani 1 1 d . . . . .
H5A H 0.640585 0.373273 1.003261 0.016 Uiso 1 1 d R U . . .
H5B H 0.794464 0.317153 0.947890 0.016 Uiso 1 1 d R U . . .
O1 O 0.6449(2) 0.64845(14) 0.88291(13) 0.0087(3) Uani 1 1 d . . . . .
O6 O 0.5818(2) 0.85509(16) 0.40569(15) 0.0119(3) Uani 1 1 d G . . . .
H6A H 0.674608 0.896135 0.439224 0.018 Uiso 1 1 d G U . . .
H6B H 0.561103 0.889436 0.338202 0.018 Uiso 1 1 d G U . . .
N1 N 0.2918(3) 0.89938(19) 0.87243(18) 0.0074(4) Uani 1 1 d . . . . .
C1 C 0.5427(3) 0.7417(2) 0.9162(2) 0.0075(4) Uani 1 1 d . . . . .
C3 C 0.5920(3) 0.9146(2) 0.7673(2) 0.0088(4) Uani 1 1 d . . . . .
H3A H 0.525104 0.976533 0.715832 0.011 Uiso 1 1 calc R U . . .
H3B H 0.653473 0.966017 0.829186 0.011 Uiso 1 1 calc R U . . .
C5 C 0.8787(3) 0.9357(2) 0.63863(19) 0.0087(4) Uani 1 1 d . . . . .
C2 C 0.4473(3) 0.8214(2) 0.8213(2) 0.0068(4) Uani 1 1 d . . . . .
H2 H 0.395396 0.761533 0.760851 0.008 Uiso 1 1 calc R U . . .
C4 C 0.7444(3) 0.8431(2) 0.6982(2) 0.0118(5) Uani 1 1 d . . . . .
H4A H 0.817283 0.785745 0.750692 0.014 Uiso 1 1 calc R U . . .
H4B H 0.682627 0.787005 0.639658 0.014 Uiso 1 1 calc R U . . .
H1A H 0.258(4) 0.960(3) 0.824(2) 0.005(6) Uiso 1 1 d . . . . .
H1B H 0.189(4) 0.857(3) 0.879(3) 0.027(9) Uiso 1 1 d . . . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Ni1 0.00615(11) 0.00704(12) 0.00642(13) -0.00013(12) 0.00019(10) 0.00016(11)
O2 0.0104(7) 0.0096(8) 0.0080(9) 0.0003(6) 0.0000(6) 0.0025(6)
O3 0.0094(6) 0.0131(7) 0.0079(7) 0.0009(7) -0.0011(6) -0.0018(6)
O4 0.0110(7) 0.0135(8) 0.0091(8) 0.0003(7) 0.0006(6) -0.0011(6)
O5 0.0103(7) 0.0082(7) 0.0130(10) 0.0008(7) 0.0011(6) 0.0003(6)
O1 0.0091(6) 0.0085(7) 0.0086(7) -0.0007(6) -0.0006(6) 0.0022(6)
O6 0.0106(7) 0.0128(8) 0.0124(9) 0.0016(7) -0.0014(6) -0.0026(6)
N1 0.0058(8) 0.0092(8) 0.0071(10) 0.0014(9) 0.0006(7) 0.0020(7)
C1 0.0055(9) 0.0072(10) 0.0098(11) 0.0009(9) 0.0002(8) -0.0022(8)
C3 0.0087(9) 0.0083(10) 0.0095(11) 0.0006(9) 0.0009(7) -0.0008(8)
C5 0.0073(8) 0.0082(9) 0.0105(10) 0.0012(9) 0.0028(8) 0.0015(9)
C2 0.0053(9) 0.0077(9) 0.0073(10) -0.0012(9) -0.0003(7) 0.0007(8)
C4 0.0118(10) 0.0098(11) 0.0137(12) 0.0011(10) 0.0071(9) 0.0000(9)

_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
Ni1 O2 2.0426(16) 4_567 ?
Ni1 O3 2.1309(15) 3_746 ?
Ni1 O4 2.1545(17) 3_746 ?
Ni1 O5 2.0671(15) . ?
Ni1 O1 2.0164(15) . ?
Ni1 N1 2.058(2) 4_567 ?
Ni1 C5 2.478(2) 3_746 ?
O2 C1 1.263(3) . ?
O3 C5 1.269(3) . ?
O4 C5 1.272(3) . ?
O1 C1 1.257(3) . ?
N1 C2 1.481(3) . ?
C1 C2 1.527(3) . ?
C3 C2 1.531(3) . ?
C3 C4 1.527(3) . ?
C5 C4 1.508(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
O2 Ni1 O3 92.05(6) 4_567 3_746 ?
O2 Ni1 O4 92.14(6) 4_567 3_746 ?
O2 Ni1 O5 177.71(7) 4_567 . ?
O2 Ni1 N1 81.00(7) 4_567 4_567 ?
O2 Ni1 C5 94.79(7) 4_567 3_746 ?
O3 Ni1 O4 61.51(6) 3_746 3_746 ?
O3 Ni1 C5 30.78(6) 3_746 3_746 ?
O4 Ni1 C5 30.88(7) 3_746 3_746 ?
O5 Ni1 O3 85.98(6) . 3_746 ?
O5 Ni1 O4 87.95(6) . 3_746 ?
O5 Ni1 C5 84.12(7) . 3_746 ?
O1 Ni1 O2 94.09(6) . 4_567 ?
O1 Ni1 O3 156.75(6) . 3_746 ?
O1 Ni1 O4 95.83(6) . 3_746 ?
O1 Ni1 O5 88.17(6) . . ?
O1 Ni1 N1 97.34(7) . 4_567 ?
O1 Ni1 C5 126.15(7) . 3_746 ?
N1 Ni1 O3 105.77(7) 4_567 3_746 ?
N1 Ni1 O4 165.53(7) 4_567 3_746 ?
N1 Ni1 O5 98.40(7) 4_567 . ?
N1 Ni1 C5 136.50(7) 4_567 3_746 ?
C1 O2 Ni1 114.19(15) . 4_467 ?
C5 O3 Ni1 89.92(12) . 3_756 ?
C5 O4 Ni1 88.76(13) . 3_756 ?
C1 O1 Ni1 130.99(15) . . ?
C2 N1 Ni1 108.09(13) . 4_467 ?
O2 C1 C2 118.8(2) . . ?
O1 C1 O2 125.3(2) . . ?
O1 C1 C2 115.9(2) . . ?
C4 C3 C2 112.70(19) . . ?
O3 C5 Ni1 59.29(10) . 3_756 ?
O3 C5 O4 119.18(19) . . ?
O3 C5 C4 120.3(2) . . ?
O4 C5 Ni1 60.35(11) . 3_756 ?
O4 C5 C4 120.4(2) . . ?
C4 C5 Ni1 170.65(15) . 3_756 ?
N1 C2 C1 109.01(18) . . ?
N1 C2 C3 108.83(19) . . ?
C1 C2 C3 109.48(17) . . ?
C5 C4 C3 112.47(19) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O5 H5A O6 0.88 1.90 2.750(2) 161.6 3_646 yes
O5 H5B O6 0.88 2.03 2.864(2) 158.7 2_665 yes
O6 H6A O3 0.87 1.89 2.733(2) 163.9 . yes
O6 H6B O4 0.87 1.97 2.839(2) 171.6 2_674 yes
N1 H1A O4 0.87(3) 2.45(3) 3.149(3) 138(2) 1_455 yes
N1 H1B O2 0.85(3) 2.16(3) 2.911(3) 147(3) 4_467 yes

_shelx_res_file                  
;
TITL 20230227ron01_auto_a.res in P2(1)2(1)2(1)
    20230227ron01_auto.res
    created by SHELXL-2019/2 at 15:09:41 on 02-Mar-2023
REM Old TITL 20230227Ron01_auto in P212121 #19
REM SHELXT solution in P2(1)2(1)2(1): R1 0.042, Rweak 0.023, Alpha 0.003
REM <I/s> 0.679 for 13 systematic absences, Orientation as input
REM Flack x = 0.017 ( 0.010 ) from 513 Parsons' quotients
REM Formula found by SHELXT: C5 N2 O5 Ni
CELL 0.71073 7.057736 10.230747 11.595042 90 90 90
ZERR 4 0.00022 0.000317 0.000422 0 0 0
LATT -1
SYMM 0.5-X,-Y,0.5+Z
SYMM -X,0.5+Y,0.5-Z
SYMM 0.5+X,0.5-Y,-Z
SFAC C H N Ni O
UNIT 20 44 4 4 24
EQIV $1 1.5-X,1-Y,0.5+Z
EQIV $2 1-X,-0.5+Y,1.5-Z
EQIV $3 1.5-X,2-Y,-0.5+Z
EQIV $4 -0.5+X,1.5-Y,2-Z
EQIV $5 -1+X,+Y,+Z

L.S. 15
PLAN  5
SIZE 0.089 0.1 0.143
TEMP -173(2)
HTAB O5 O6_$1
HTAB O5 O6_$2
HTAB O6 O3
HTAB O6 O4_$3
HTAB N1 O2_$4
HTAB N1 O4_$5
BOND
list 4
fmap 2
acta
SHEL 10 0.74
REM <olex2.extras>
REM <HklSrc "%.\\20230227Ron01_auto.hkl">
REM </olex2.extras>

WGHT    0.019800    0.178600
FVAR       1.14814
NI1   4    0.864248    0.557224    0.959935    11.00000    0.00615    0.00704 =
         0.00642   -0.00013    0.00019    0.00016
O2    5    0.518389    0.775337    1.019955    11.00000    0.01043    0.00959 =
         0.00799    0.00033    0.00001    0.00249
O3    5    0.888460    0.938346    0.529411    11.00000    0.00935    0.01306 =
         0.00787    0.00091   -0.00109   -0.00184
O4    5    0.989418    1.007988    0.697236    11.00000    0.01101    0.01354 =
         0.00905    0.00033    0.00062   -0.00109
O5    5    0.716134    0.383903    0.943581    11.00000    0.01032    0.00817 =
         0.01298    0.00079    0.00106    0.00027
AFIX   7
H5A   2    0.640585    0.373273    1.003261    11.00000   -1.50000
H5B   2    0.794464    0.317153    0.947890    11.00000   -1.50000
AFIX   0
O1    5    0.644871    0.648450    0.882909    11.00000    0.00907    0.00845 =
         0.00859   -0.00071   -0.00062    0.00215

AFIX   6
O6    5    0.581828    0.855086    0.405692    11.00000    0.01056    0.01279 =
         0.01239    0.00160   -0.00142   -0.00255
H6A   2    0.674608    0.896135    0.439224    11.00000   -1.50000
H6B   2    0.561103    0.889436    0.338202    11.00000   -1.50000
AFIX   0

N1    3    0.291825    0.899379    0.872431    11.00000    0.00585    0.00922 =
         0.00708    0.00142    0.00056    0.00197
C1    1    0.542658    0.741664    0.916216    11.00000    0.00550    0.00721 =
         0.00977    0.00086    0.00022   -0.00223
C3    1    0.592038    0.914613    0.767263    11.00000    0.00866    0.00829 =
         0.00946    0.00058    0.00095   -0.00083
AFIX  23
H3A   2    0.525104    0.976533    0.715832    11.00000   -1.20000
H3B   2    0.653473    0.966017    0.829186    11.00000   -1.20000
AFIX   0
C5    1    0.878745    0.935693    0.638627    11.00000    0.00733    0.00822 =
         0.01045    0.00118    0.00279    0.00151
C2    1    0.447286    0.821404    0.821265    11.00000    0.00532    0.00774 =
         0.00726   -0.00117   -0.00029    0.00069
AFIX  13
H2    2    0.395396    0.761533    0.760851    11.00000   -1.20000
AFIX   0
C4    1    0.744381    0.843127    0.698181    11.00000    0.01179    0.00977 =
         0.01374    0.00114    0.00705   -0.00001
AFIX  23
H4A   2    0.817283    0.785745    0.750692    11.00000   -1.20000
H4B   2    0.682627    0.787005    0.639658    11.00000   -1.20000
AFIX   0
H1A   2    0.258265    0.959540    0.823981    11.00000    0.00535
H1B   2    0.188528    0.857052    0.878603    11.00000    0.02653
HKLF 4




REM  20230227ron01_auto_a.res in P2(1)2(1)2(1)
REM wR2 = 0.0438, GooF = S = 1.067, Restrained GooF = 1.067 for all data
REM R1 = 0.0190 for 2006 Fo > 4sig(Fo) and 0.0201 for all 2065 data
REM 130 parameters refined using 0 restraints

END

WGHT      0.0198      0.1786

REM Highest difference peak  0.288,  deepest hole -0.295,  1-sigma level  0.062
Q1    1   0.4727  0.7647  0.8782  11.00000  0.05    0.29
Q2    1   0.8408  0.9532  0.4988  11.00000  0.05    0.27
Q3    1   0.8706  0.9948  0.6737  11.00000  0.05    0.26
Q4    1   0.5919  1.0607  0.5235  11.00000  0.05    0.25
Q5    1   0.6245  0.7788  0.3782  11.00000  0.05    0.23
;
_shelx_res_checksum              20944
_olex2_date_sample_data_collection 2023-02-27
_olex2_date_sample_submission    2023-02-17
_olex2_submission_original_sample_id 'Amostra 01'
_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 1.341
_oxdiff_exptl_absorpt_empirical_full_min 0.781
