# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_mo_infal_iqbal_gallicacid_0m
_database_code_depnum_ccdc_archive 'CCDC 2169422'
loop_
_audit_author_name
_audit_author_address
'Dr. Maqsood Ahmed'
;Materials Chemistry Laboratory, Institute of Chemistry, The Islamia University of Bahawalpur,
Pakistan
;
_audit_update_record             
;
2022-05-16 deposited with the CCDC.	2022-12-22 downloaded from the CCDC.
;
_audit_creation_date             2022-05-14
_audit_creation_method           
;
FinalCif V89 by Daniel Kratzert, Freiburg 2022,
https://dkratzert.de/finalcif.html
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_sum            'C7 H8 O6'
_chemical_formula_moiety         'C7 H6 O5, H2 O'
_chemical_formula_weight         188.13
_chemical_melting_point          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H) groups, All O(H,H) groups
2.a Free rotating group:
 O6(H6A,H6B)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3A), C7(H7)
2.c Idealised tetrahedral OH refined as rotating group:
 O4(H4), O3(H3), O5(H5), O2(H2)
;
_olex2_submission_special_instructions 'No special instructions were received'
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_H-M_alt        'P 1 2/n 1'
_space_group_name_Hall           '-P 2yac'
_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z-1/2'

_cell_length_a                   14.192(4)
_cell_length_b                   3.6287(9)
_cell_length_c                   15.065(3)
_cell_angle_alpha                90
_cell_angle_beta                 97.547(7)
_cell_angle_gamma                90
_cell_volume                     769.1(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    1850
_cell_measurement_theta_min      2.72
_cell_measurement_theta_max      25.24
_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_recrystallization_method ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.625
_exptl_crystal_F_000             392
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_exptl_absorpt_coefficient_mu    0.146
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.70
_exptl_absorpt_correction_T_max  0.75
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1044 before and 0.0531 after correction.
The Ratio of minimum to maximum transmission is 0.9450.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_shelx_estimated_absorpt_T_min   0.958
_shelx_estimated_absorpt_T_max   0.993
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_special_details           ?
_diffrn_ambient_temperature      298(2)
_diffrn_ambient_environment      N~2~
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_measurement_ambient_temperature_device_make 'Oxford Cobra Cryo device'
_diffrn_radiation_probe          X-ray
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           ?
_diffrn_source_current           ?
_diffrn_detector                 CPAD
_diffrn_detector_type            'Bruker PHOTON II'
_diffrn_detector_area_resol_mean 7.41
_diffrn_measurement_device       'Four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE dual wavelength Mo/Cu'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_measurement_specimen_support 'MiTeGen micromount'
_diffrn_reflns_number            8594
_diffrn_reflns_av_unetI/netI     0.1011
_diffrn_reflns_av_R_equivalents  0.1333
_diffrn_reflns_theta_min         2.728
_diffrn_reflns_theta_max         25.835
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measured_fraction_theta_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_point_group_measured_fraction_full 0.985
_reflns_number_total             1469
_reflns_number_gt                923
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .
_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.
;
_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0610P)²+0.2896P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         1469
_refine_ls_number_parameters     125
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1281
_refine_ls_R_factor_gt           0.0791
_refine_ls_wR_factor_ref         0.1726
_refine_ls_wR_factor_gt          0.1532
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_restrained_S_all      1.083
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.001
_refine_diff_density_max         0.240
_refine_diff_density_min         -0.341
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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_
_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
O4 O 0.15436(18) 0.0087(8) 0.34327(16) 0.0340(7) Uani 1 1 d . . . . .
H4 H 0.178000 0.058934 0.297934 0.051 Uiso 1 1 calc R U . . .
O3 O 0.10210(19) -0.1397(8) 0.50487(16) 0.0336(7) Uani 1 1 d . . . . .
H3 H 0.080334 -0.226510 0.456221 0.050 Uiso 1 1 calc R U . . .
O5 O 0.33528(19) 0.2679(8) 0.32853(15) 0.0347(7) Uani 1 1 d . . . . .
H5 H 0.388504 0.359588 0.333024 0.052 Uiso 1 1 calc R U . . .
O2 O 0.3778(2) 0.2042(9) 0.73032(17) 0.0460(9) Uani 1 1 d . . . . .
H2 H 0.415310 0.279970 0.772406 0.069 Uiso 1 1 calc R U . . .
C2 C 0.3453(3) 0.1768(10) 0.5734(2) 0.0258(9) Uani 1 1 d . . . . .
C5 C 0.2207(3) 0.0617(9) 0.4174(2) 0.0232(9) Uani 1 1 d . . . . .
O6 O -0.0098(2) -0.5110(7) 0.36893(17) 0.0378(8) Uani 1 1 d G . . . .
H6A H -0.042743 -0.645011 0.399427 0.057 Uiso 1 1 d G U . . .
H6B H 0.029340 -0.659378 0.349901 0.057 Uiso 1 1 d G U . . .
C3 C 0.2537(3) 0.0445(10) 0.5785(2) 0.0252(9) Uani 1 1 d . . . . .
H3A H 0.234005 -0.002681 0.633870 0.030 Uiso 1 1 calc R U . . .
C7 C 0.3745(3) 0.2426(10) 0.4898(2) 0.0269(9) Uani 1 1 d . . . . .
H7 H 0.436285 0.321111 0.486301 0.032 Uiso 1 1 calc R U . . .
C4 C 0.1929(3) -0.0151(9) 0.5010(2) 0.0225(8) Uani 1 1 d . . . . .
C6 C 0.3122(3) 0.1918(10) 0.4125(2) 0.0233(9) Uani 1 1 d . . . . .
O1 O 0.4898(2) 0.4030(9) 0.65229(18) 0.0446(9) Uani 1 1 d . . . . .
C1 C 0.4121(3) 0.2691(10) 0.6544(2) 0.0282(9) Uani 1 1 d . . . . .


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
O4 H4 0.8200 . ?
O4 C5 1.376(4) . ?
O3 H3 0.8200 . ?
O3 C4 1.375(4) . ?
O5 H5 0.8200 . ?
O5 C6 1.376(4) . ?
O2 H2 0.8200 . ?
O2 C1 1.322(4) . ?
C2 C3 1.398(5) . ?
C2 C7 1.396(5) . ?
C2 C1 1.483(5) . ?
C5 C4 1.396(5) . ?
C5 C6 1.392(5) . ?
O6 H6A 0.8499 . ?
O6 H6B 0.8500 . ?
C3 H3A 0.9300 . ?
C3 C4 1.375(5) . ?
C7 H7 0.9300 . ?
C7 C6 1.379(5) . ?
O1 C1 1.208(5) . ?

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
C5 O4 H4 109.5 . . ?
C4 O3 H3 109.5 . . ?
C6 O5 H5 109.5 . . ?
C1 O2 H2 109.5 . . ?
C3 C2 C1 122.1(3) . . ?
C7 C2 C3 119.8(3) . . ?
C7 C2 C1 118.1(3) . . ?
O4 C5 C4 117.4(3) . . ?
O4 C5 C6 123.2(3) . . ?
C6 C5 C4 119.4(3) . . ?
H6A O6 H6B 104.5 . . ?
C2 C3 H3A 120.3 . . ?
C4 C3 C2 119.4(3) . . ?
C4 C3 H3A 120.3 . . ?
C2 C7 H7 119.8 . . ?
C6 C7 C2 120.3(4) . . ?
C6 C7 H7 119.8 . . ?
O3 C4 C5 118.8(3) . . ?
C3 C4 O3 120.2(3) . . ?
C3 C4 C5 121.0(3) . . ?
O5 C6 C5 116.9(3) . . ?
O5 C6 C7 123.1(3) . . ?
C7 C6 C5 120.0(3) . . ?
O2 C1 C2 113.8(3) . . ?
O1 C1 O2 122.4(4) . . ?
O1 C1 C2 123.8(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O4 C5 C4 O3 0.3(5) . . . . ?
O4 C5 C4 C3 -177.4(3) . . . . ?
O4 C5 C6 O5 -0.1(5) . . . . ?
O4 C5 C6 C7 179.2(3) . . . . ?
C2 C3 C4 O3 -179.0(3) . . . . ?
C2 C3 C4 C5 -1.4(5) . . . . ?
C2 C7 C6 O5 177.0(3) . . . . ?
C2 C7 C6 C5 -2.3(5) . . . . ?
C3 C2 C7 C6 2.6(6) . . . . ?
C3 C2 C1 O2 1.9(5) . . . . ?
C3 C2 C1 O1 -175.7(4) . . . . ?
C7 C2 C3 C4 -0.8(5) . . . . ?
C7 C2 C1 O2 178.8(4) . . . . ?
C7 C2 C1 O1 1.1(6) . . . . ?
C4 C5 C6 O5 -179.1(3) . . . . ?
C4 C5 C6 C7 0.2(5) . . . . ?
C6 C5 C4 O3 179.3(3) . . . . ?
C6 C5 C4 C3 1.7(5) . . . . ?
C1 C2 C3 C4 176.1(3) . . . . ?
C1 C2 C7 C6 -174.4(3) . . . . ?

####################################################################### 
# 
# 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_mo_ga_infal_360_2132021_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2169426'
loop_
_audit_author_name
_audit_author_address
'Dr. Maqsood Ahmed'
;Materials Chemistry Laboratory, Institute of Chemistry, The Islamia University of Bahawalpur,
Pakistan
;
_audit_update_record             
;
2022-05-16 deposited with the CCDC.	2022-12-22 downloaded from the CCDC.
;
_audit_creation_date             2022-05-15
_audit_creation_method           
;
FinalCif V89 by Daniel Kratzert, Freiburg 2022,
https://dkratzert.de/finalcif.html
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_sum            'C26 H28 N2 O17'
_chemical_formula_moiety         '2(C7 H6 O5), 3(H2 O), 2(C6 H5 N O2)'
_diffrn_source_power             0.05
_chemical_formula_weight         640.50
_chemical_melting_point          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All O(H) groups, All O(H,H) groups
2.a Free rotating group:
 O17(H17A,H17B), O16(H16A,H16B), O15(H15A,H15B)
2.b Aromatic/amide H refined with riding coordinates:
 N2(H2), N1(H1), C14(H14), C17(H17), C20(H20), C7(H7A), C10(H10A), C3(H3A),
 C19(H19), C26(H26), C24(H24), C25(H25), C23(H23), C18(H18)
2.c Idealised tetrahedral OH refined as rotating group:
 O7(H7), O4(H4), O9(H9), O10(H10), O5(H5), O1(H1A), O8(H8)
2.d Idealised tetrahedral OH refined as rotating group with stretchable bonds:
 O3(H3)
;
_olex2_submission_special_instructions 'No special instructions were received'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.839(5)
_cell_length_b                   11.905(6)
_cell_length_c                   12.412(5)
_cell_angle_alpha                93.001(16)
_cell_angle_beta                 116.196(17)
_cell_angle_gamma                113.954(14)
_cell_volume                     1376.0(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    360(2)
_cell_measurement_reflns_used    141
_cell_measurement_theta_min      3.09
_cell_measurement_theta_max      19.51
_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_recrystallization_method ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.546
_exptl_crystal_F_000             668
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.18
_exptl_absorpt_coefficient_mu    0.132
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  0.5917
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1110 before and 0.0623 after correction.
The Ratio of minimum to maximum transmission is 0.7938.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_special_details           ?
_diffrn_ambient_temperature      360.00
_diffrn_ambient_environment      N~2~
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_measurement_ambient_temperature_device_make 'Oxford Cobra Cryo device'
_diffrn_radiation_probe          X-ray
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_diffrn_source_current           1.0
_diffrn_detector                 CPAD
_diffrn_detector_type            'Bruker PHOTON II'
_diffrn_detector_area_resol_mean 7.41
_diffrn_measurement_device       'Four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE dual wavelength Mo/Cu'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_measurement_specimen_support 'MiTeGen micromount'
_diffrn_reflns_number            8730
_diffrn_reflns_av_unetI/netI     0.6432
_diffrn_reflns_av_R_equivalents  0.3847
_diffrn_reflns_theta_min         2.311
_diffrn_reflns_theta_max         26.470
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_standards_number         0
_diffrn_measured_fraction_theta_max 0.870
_diffrn_measured_fraction_theta_full 0.897
_diffrn_reflns_Laue_measured_fraction_max 0.870
_diffrn_reflns_Laue_measured_fraction_full 0.897
_diffrn_reflns_point_group_measured_fraction_max 0.870
_diffrn_reflns_point_group_measured_fraction_full 0.897
_reflns_number_total             4939
_reflns_number_gt                994
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .
_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.
;
_computing_data_collection       'Bruker BIS V6.2.10/2018-10-02'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0332P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_reflns         4939
_refine_ls_number_parameters     424
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.4441
_refine_ls_R_factor_gt           0.1244
_refine_ls_wR_factor_ref         0.3065
_refine_ls_wR_factor_gt          0.1771
_refine_ls_goodness_of_fit_ref   0.937
_refine_ls_restrained_S_all      0.937
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.298
_refine_diff_density_min         -0.344
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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_
_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
O2 O 0.4739(10) 0.2843(8) 0.0743(8) 0.061(3) Uani 1 1 d . . . . .
O17 O 1.1993(11) 0.3711(12) 0.5579(9) 0.083(4) Uani 1 1 d G . . . .
H17A H 1.287130 0.424322 0.608170 0.124 Uiso 1 1 d G U . . .
H17B H 1.158680 0.368118 0.600373 0.124 Uiso 1 1 d G U . . .
O11 O 0.0033(10) 0.9079(9) 0.1697(8) 0.065(3) Uani 1 1 d . . . . .
O14 O 0.5625(11) 0.8941(10) 0.7011(9) 0.076(4) Uani 1 1 d . . . . .
O7 O 0.0168(10) 0.4951(10) -0.2030(8) 0.060(3) Uani 1 1 d . . . . .
H7 H -0.038747 0.461255 -0.278404 0.090 Uiso 1 1 calc R U . . .
O3 O 0.9119(10) 0.3076(10) 0.4456(9) 0.070(4) Uani 1 1 d . . . . .
H3 H 0.888(11) 0.359(13) 0.468(4) 0.105 Uiso 1 1 calc R U . . .
O4 O 0.9917(11) 0.1666(9) 0.3439(8) 0.063(3) Uani 1 1 d . . . . .
H4 H 1.039079 0.217242 0.413852 0.095 Uiso 1 1 calc R U . . .
O16 O 0.8114(11) 0.4234(10) 0.5481(10) 0.065(3) Uani 1 1 d G . . . .
H16A H 0.830121 0.495625 0.533056 0.098 Uiso 1 1 d G U . . .
H16B H 0.720360 0.381567 0.509383 0.098 Uiso 1 1 d G U . . .
O9 O 0.5145(10) 0.6483(10) 0.3504(8) 0.066(3) Uani 1 1 d . . . . .
H9 H 0.478786 0.661589 0.389782 0.098 Uiso 1 1 calc R U . . .
O10 O 0.5434(9) 0.5061(9) 0.2070(9) 0.061(3) Uani 1 1 d . . . . .
H10 H 0.513208 0.428524 0.193680 0.091 Uiso 1 1 calc R U . . .
O15 O 0.2294(11) 0.2101(8) -0.2199(11) 0.068(3) Uani 1 1 d G . . . .
H15A H 0.189884 0.129723 -0.230271 0.102 Uiso 1 1 d G U . . .
H15B H 0.196575 0.237675 -0.182344 0.102 Uiso 1 1 d G U . . .
O5 O 0.8407(10) 0.0470(9) 0.0963(9) 0.064(3) Uani 1 1 d . . . . .
H5 H 0.924140 0.066818 0.146551 0.095 Uiso 1 1 calc R U . . .
O1 O 0.4517(11) 0.1683(10) -0.0878(9) 0.062(3) Uani 1 1 d . . . . .
H1A H 0.382514 0.180128 -0.125800 0.093 Uiso 1 1 calc R U . . .
O12 O 0.1180(9) 0.8020(9) 0.1728(8) 0.061(3) Uani 1 1 d . . . . .
O6 O 0.1313(10) 0.4020(9) -0.2394(8) 0.066(3) Uani 1 1 d . . . . .
O13 O 0.4783(11) 0.7377(10) 0.5360(10) 0.079(3) Uani 1 1 d . . . . .
O8 O 0.3075(12) 0.7171(11) 0.2574(9) 0.086(4) Uani 1 1 d . . . . .
H8 H 0.237527 0.728144 0.220640 0.129 Uiso 1 1 calc R U . . .
N2 N 0.8611(13) 0.7993(11) 0.9230(11) 0.058(4) Uani 1 1 d . . . . .
H2 H 0.910449 0.837897 1.001780 0.070 Uiso 1 1 calc R U . . .
N1 N 0.3678(12) 0.9443(11) 0.5652(11) 0.065(4) Uani 1 1 d . . . . .
H1 H 0.435462 0.926311 0.606580 0.078 Uiso 1 1 calc R U . . .
C12 C 0.4180(15) 0.6090(13) 0.2256(14) 0.044(4) Uani 1 1 d . . . . .
C2 C 0.6409(14) 0.2053(12) 0.1140(13) 0.040(4) Uani 1 1 d . . . . .
C14 C 0.3344(15) 0.4851(12) 0.0233(13) 0.044(4) Uani 1 1 d . . . . .
H14 H 0.344366 0.433680 -0.027209 0.053 Uiso 1 1 calc R U . . .
C22 C 0.6777(15) 0.7668(14) 0.7264(13) 0.045(4) Uani 1 1 d . . . . .
C9 C 0.2232(14) 0.5146(12) -0.0307(13) 0.038(4) Uani 1 1 d . . . . .
C8 C 0.1223(15) 0.4658(14) -0.1654(13) 0.051(4) Uani 1 1 d . . . . .
C17 C 0.1501(15) 0.9964(13) 0.4305(13) 0.057(5) Uani 1 1 d . . . . .
H17 H 0.074334 1.013185 0.386875 0.068 Uiso 1 1 calc R U . . .
C20 C 0.2884(16) 0.8970(13) 0.4404(13) 0.055(4) Uani 1 1 d . . . . .
H20 H 0.306027 0.842719 0.401206 0.066 Uiso 1 1 calc R U . . .
C5 C 0.8784(15) 0.1851(14) 0.2706(14) 0.050(4) Uani 1 1 d . . . . .
C16 C 0.1789(16) 0.9263(14) 0.3659(13) 0.051(4) Uani 1 1 d . . . . .
C7 C 0.6815(16) 0.1325(12) 0.0627(13) 0.056(4) Uani 1 1 d . . . . .
H7A H 0.632587 0.093565 -0.022875 0.067 Uiso 1 1 calc R U . . .
C13 C 0.4305(15) 0.5307(13) 0.1508(13) 0.046(4) Uani 1 1 d . . . . .
C10 C 0.2083(15) 0.5902(11) 0.0479(13) 0.045(4) Uani 1 1 d . . . . .
H10A H 0.131533 0.607268 0.014777 0.054 Uiso 1 1 calc R U . . .
C1 C 0.5177(15) 0.2251(13) 0.0335(15) 0.050(4) Uani 1 1 d . . . . .
C15 C 0.0965(16) 0.8718(15) 0.2292(14) 0.056(5) Uani 1 1 d . . . . .
C3 C 0.7148(17) 0.2667(13) 0.2397(16) 0.055(5) Uani 1 1 d . . . . .
H3A H 0.685684 0.315767 0.270806 0.067 Uiso 1 1 calc R U . . .
C11 C 0.3092(16) 0.6395(13) 0.1755(13) 0.051(4) Uani 1 1 d . . . . .
C4 C 0.8282(17) 0.2550(13) 0.3160(14) 0.047(4) Uani 1 1 d . . . . .
C19 C 0.3431(16) 1.0193(14) 0.6263(13) 0.058(4) Uani 1 1 d . . . . .
H19 H 0.400765 1.054810 0.712639 0.069 Uiso 1 1 calc R U . . .
C26 C 0.7624(17) 0.8289(14) 0.8505(15) 0.060(5) Uani 1 1 d . . . . .
H26 H 0.750915 0.892246 0.884344 0.072 Uiso 1 1 calc R U . . .
C21 C 0.5649(15) 0.8056(17) 0.6485(13) 0.064(5) Uani 1 1 d . . . . .
C24 C 0.8101(17) 0.6538(15) 0.7565(16) 0.066(5) Uani 1 1 d . . . . .
H24 H 0.827204 0.594765 0.723318 0.079 Uiso 1 1 calc R U . . .
C25 C 0.8899(16) 0.7135(14) 0.8826(14) 0.056(5) Uani 1 1 d . . . . .
H25 H 0.960290 0.695217 0.937217 0.068 Uiso 1 1 calc R U . . .
C23 C 0.7051(16) 0.6811(13) 0.6793(13) 0.060(5) Uani 1 1 d . . . . .
H23 H 0.651852 0.640684 0.593825 0.072 Uiso 1 1 calc R U . . .
C6 C 0.7973(16) 0.1216(13) 0.1450(15) 0.053(4) Uani 1 1 d . . . . .
C18 C 0.2306(19) 1.0428(14) 0.5587(16) 0.070(5) Uani 1 1 d . . . . .
H18 H 0.208795 1.090620 0.600348 0.084 Uiso 1 1 calc R U . . .


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
O2 C1 1.230(13) . ?
O17 H17A 0.8500 . ?
O17 H17B 0.8500 . ?
O11 C15 1.282(15) . ?
O14 C21 1.227(15) . ?
O7 H7 0.8200 . ?
O7 C8 1.325(14) . ?
O3 H3 0.85(12) . ?
O3 C4 1.395(15) . ?
O4 H4 0.8200 . ?
O4 C5 1.364(14) . ?
O16 H16A 0.8500 . ?
O16 H16B 0.8501 . ?
O9 H9 0.8200 . ?
O9 C12 1.360(15) . ?
O10 H10 0.8200 . ?
O10 C13 1.369(14) . ?
O15 H15A 0.8499 . ?
O15 H15B 0.8500 . ?
O5 H5 0.8200 . ?
O5 C6 1.416(12) . ?
O1 H1A 0.8200 . ?
O1 C1 1.327(15) . ?
O12 C15 1.231(13) . ?
O6 C8 1.230(13) . ?
O13 C21 1.265(15) . ?
O8 H8 0.8200 . ?
O8 C11 1.350(13) . ?
N2 H2 0.8600 . ?
N2 C26 1.318(15) . ?
N2 C25 1.339(14) . ?
N1 H1 0.8600 . ?
N1 C20 1.338(15) . ?
N1 C19 1.340(14) . ?
C12 C13 1.379(15) . ?
C12 C11 1.368(17) . ?
C2 C7 1.393(14) . ?
C2 C1 1.482(17) . ?
C2 C3 1.375(17) . ?
C14 H14 0.9300 . ?
C14 C9 1.388(15) . ?
C14 C13 1.383(17) . ?
C22 C26 1.356(18) . ?
C22 C21 1.529(18) . ?
C22 C23 1.364(15) . ?
C9 C8 1.460(17) . ?
C9 C10 1.407(14) . ?
C17 H17 0.9300 . ?
C17 C16 1.364(14) . ?
C17 C18 1.373(18) . ?
C20 H20 0.9300 . ?
C20 C16 1.414(17) . ?
C5 C4 1.418(15) . ?
C5 C6 1.374(17) . ?
C16 C15 1.469(17) . ?
C7 H7A 0.9300 . ?
C7 C6 1.364(18) . ?
C10 H10A 0.9300 . ?
C10 C11 1.395(17) . ?
C3 H3A 0.9300 . ?
C3 C4 1.328(18) . ?
C19 H19 0.9300 . ?
C19 C18 1.377(18) . ?
C26 H26 0.9300 . ?
C24 H24 0.9300 . ?
C24 C25 1.371(18) . ?
C24 C23 1.370(18) . ?
C25 H25 0.9300 . ?
C23 H23 0.9300 . ?
C18 H18 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
H17A O17 H17B 104.5 . . ?
C8 O7 H7 109.5 . . ?
C4 O3 H3 109.5 . . ?
C5 O4 H4 109.5 . . ?
H16A O16 H16B 104.5 . . ?
C12 O9 H9 109.5 . . ?
C13 O10 H10 109.5 . . ?
H15A O15 H15B 104.5 . . ?
C6 O5 H5 109.5 . . ?
C1 O1 H1A 109.5 . . ?
C11 O8 H8 109.5 . . ?
C26 N2 H2 117.7 . . ?
C26 N2 C25 124.6(13) . . ?
C25 N2 H2 117.7 . . ?
C20 N1 H1 119.6 . . ?
C20 N1 C19 120.8(12) . . ?
C19 N1 H1 119.6 . . ?
O9 C12 C13 116.4(12) . . ?
O9 C12 C11 122.9(12) . . ?
C11 C12 C13 120.7(14) . . ?
C7 C2 C1 121.0(13) . . ?
C3 C2 C7 122.6(13) . . ?
C3 C2 C1 116.3(12) . . ?
C9 C14 H14 119.4 . . ?
C13 C14 H14 119.4 . . ?
C13 C14 C9 121.2(12) . . ?
C26 C22 C21 116.9(14) . . ?
C26 C22 C23 117.9(14) . . ?
C23 C22 C21 125.0(14) . . ?
C14 C9 C8 120.7(12) . . ?
C14 C9 C10 118.4(13) . . ?
C10 C9 C8 120.9(12) . . ?
O7 C8 C9 114.2(11) . . ?
O6 C8 O7 121.7(13) . . ?
O6 C8 C9 124.1(13) . . ?
C16 C17 H17 119.3 . . ?
C16 C17 C18 121.3(14) . . ?
C18 C17 H17 119.3 . . ?
N1 C20 H20 118.6 . . ?
N1 C20 C16 122.7(12) . . ?
C16 C20 H20 118.6 . . ?
O4 C5 C4 124.7(14) . . ?
O4 C5 C6 118.2(13) . . ?
C6 C5 C4 116.7(14) . . ?
C17 C16 C20 115.3(13) . . ?
C17 C16 C15 124.5(13) . . ?
C20 C16 C15 119.9(12) . . ?
C2 C7 H7A 121.9 . . ?
C6 C7 C2 116.2(13) . . ?
C6 C7 H7A 121.9 . . ?
O10 C13 C12 117.4(13) . . ?
O10 C13 C14 122.9(12) . . ?
C12 C13 C14 119.6(13) . . ?
C9 C10 H10A 120.2 . . ?
C11 C10 C9 119.7(13) . . ?
C11 C10 H10A 120.2 . . ?
O2 C1 O1 121.3(13) . . ?
O2 C1 C2 123.7(14) . . ?
O1 C1 C2 114.9(12) . . ?
O11 C15 C16 115.1(12) . . ?
O12 C15 O11 120.9(14) . . ?
O12 C15 C16 123.8(13) . . ?
C2 C3 H3A 120.5 . . ?
C4 C3 C2 119.0(13) . . ?
C4 C3 H3A 120.5 . . ?
O8 C11 C12 115.6(13) . . ?
O8 C11 C10 124.1(13) . . ?
C12 C11 C10 120.3(12) . . ?
O3 C4 C5 112.0(14) . . ?
C3 C4 O3 126.3(13) . . ?
C3 C4 C5 121.7(14) . . ?
N1 C19 H19 120.7 . . ?
N1 C19 C18 118.6(14) . . ?
C18 C19 H19 120.7 . . ?
N2 C26 C22 119.9(13) . . ?
N2 C26 H26 120.0 . . ?
C22 C26 H26 120.0 . . ?
O14 C21 O13 126.5(15) . . ?
O14 C21 C22 118.0(14) . . ?
O13 C21 C22 115.4(14) . . ?
C25 C24 H24 119.9 . . ?
C23 C24 H24 119.9 . . ?
C23 C24 C25 120.1(13) . . ?
N2 C25 C24 116.5(14) . . ?
N2 C25 H25 121.8 . . ?
C24 C25 H25 121.8 . . ?
C22 C23 C24 120.8(14) . . ?
C22 C23 H23 119.6 . . ?
C24 C23 H23 119.6 . . ?
C5 C6 O5 118.7(13) . . ?
C7 C6 O5 117.7(14) . . ?
C7 C6 C5 123.5(13) . . ?
C17 C18 C19 120.9(14) . . ?
C17 C18 H18 119.5 . . ?
C19 C18 H18 119.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O4 C5 C4 O3 2(2) . . . . ?
O4 C5 C4 C3 -178.3(14) . . . . ?
O4 C5 C6 O5 -4(2) . . . . ?
O4 C5 C6 C7 180.0(14) . . . . ?
O9 C12 C13 O10 -4.0(19) . . . . ?
O9 C12 C13 C14 178.8(13) . . . . ?
O9 C12 C11 O8 3(2) . . . . ?
O9 C12 C11 C10 -176.2(13) . . . . ?
N1 C20 C16 C17 -6(2) . . . . ?
N1 C20 C16 C15 179.5(13) . . . . ?
N1 C19 C18 C17 -4(2) . . . . ?
C2 C7 C6 O5 179.3(11) . . . . ?
C2 C7 C6 C5 -5(2) . . . . ?
C2 C3 C4 O3 -178.0(13) . . . . ?
C2 C3 C4 C5 3(2) . . . . ?
C14 C9 C8 O7 176.2(13) . . . . ?
C14 C9 C8 O6 -3(2) . . . . ?
C14 C9 C10 C11 3.8(18) . . . . ?
C9 C14 C13 O10 -178.4(12) . . . . ?
C9 C14 C13 C12 -1(2) . . . . ?
C9 C10 C11 O8 177.2(12) . . . . ?
C9 C10 C11 C12 -4(2) . . . . ?
C8 C9 C10 C11 -177.7(13) . . . . ?
C17 C16 C15 O11 9(2) . . . . ?
C17 C16 C15 O12 -175.2(14) . . . . ?
C20 N1 C19 C18 3(2) . . . . ?
C20 C16 C15 O11 -177.5(14) . . . . ?
C20 C16 C15 O12 -1(2) . . . . ?
C16 C17 C18 C19 0(2) . . . . ?
C7 C2 C1 O2 177.1(13) . . . . ?
C7 C2 C1 O1 0.3(19) . . . . ?
C7 C2 C3 C4 -1(2) . . . . ?
C13 C12 C11 O8 -179.9(13) . . . . ?
C13 C12 C11 C10 1(2) . . . . ?
C13 C14 C9 C8 -179.9(13) . . . . ?
C13 C14 C9 C10 -1.4(19) . . . . ?
C10 C9 C8 O7 -2.3(19) . . . . ?
C10 C9 C8 O6 178.1(13) . . . . ?
C1 C2 C7 C6 179.3(13) . . . . ?
C1 C2 C3 C4 -178.4(13) . . . . ?
C3 C2 C7 C6 2(2) . . . . ?
C3 C2 C1 O2 -5(2) . . . . ?
C3 C2 C1 O1 177.7(13) . . . . ?
C11 C12 C13 O10 178.9(13) . . . . ?
C11 C12 C13 C14 2(2) . . . . ?
C4 C5 C6 O5 -177.9(12) . . . . ?
C4 C5 C6 C7 6(2) . . . . ?
C19 N1 C20 C16 2(2) . . . . ?
C26 N2 C25 C24 0(2) . . . . ?
C26 C22 C21 O14 4(2) . . . . ?
C26 C22 C21 O13 -173.2(14) . . . . ?
C26 C22 C23 C24 3(2) . . . . ?
C21 C22 C26 N2 179.5(13) . . . . ?
C21 C22 C23 C24 179.0(15) . . . . ?
C25 N2 C26 C22 3(2) . . . . ?
C25 C24 C23 C22 0(2) . . . . ?
C23 C22 C26 N2 -5(2) . . . . ?
C23 C22 C21 O14 -172.1(14) . . . . ?
C23 C22 C21 O13 11(2) . . . . ?
C23 C24 C25 N2 -1(2) . . . . ?
C6 C5 C4 O3 175.4(13) . . . . ?
C6 C5 C4 C3 -5(2) . . . . ?
C18 C17 C16 C20 5(2) . . . . ?
C18 C17 C16 C15 179.0(15) . . . . ?

_vrf_RINTA01_mo_ga_infal_360_2132021_0m_a 
;
PROBLEM: The value of Rint is greater than 0.25
RESPONSE: The data was collected as part of in situ variable temperature using a fast scan.
At high temperature, the quality of the crystal had gradually deteriorated.
;
_vrf_PLAT020_mo_ga_infal_360_2132021_0m_a 
;
PROBLEM: The Value of Rint is Greater Than 0.12 .........      0.385 Report
RESPONSE: The data was collected as part of in situ variable temperature using a fast scan.
At high temperature, the quality of the crystal had gradually deteriorated.
;
_vrf_PLAT026_mo_ga_infal_360_2132021_0m_a 
;
PROBLEM: Ratio Observed / Unique Reflections (too) Low ..        20% Check 
RESPONSE: The data was collected as part of in situ variable temperature using a fast scan.
The purpose was to collect sufficient reflections to be able to solve the structure.
;
_vrf_PLAT029_mo_ga_infal_360_2132021_0m_a 
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.897 Why?  
RESPONSE: The data was collected as part of in situ variable temperature using a fast scan.
The purpose was to collect sufficient reflections to be able to solve the structure.
;
# end Validation Reply Form
####################################################################### 
# 
# 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_mo_ga5_infal_355k_2132021_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2169423'
loop_
_audit_author_name
_audit_author_address
'Dr. Maqsood Ahmed'
;Materials Chemistry Laboratory, Institute of Chemistry, The Islamia University of Bahawalpur,
Pakistan
;
_audit_update_record             
;
2022-05-16 deposited with the CCDC.	2022-12-22 downloaded from the CCDC.
;
_audit_creation_date             2022-05-15
_audit_creation_method           
;
FinalCif V89 by Daniel Kratzert, Freiburg 2022,
https://dkratzert.de/finalcif.html
;
_diffrn_source_power             0.05
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_sum            'C26 H28 N2 O17'
_chemical_formula_moiety         '2(C6 H5 N O2), 2(C7 H6 O5), 3(H2 O)'
_chemical_formula_weight         640.50
_chemical_melting_point          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All O(H) groups, All O(H,H) groups
2.a Free rotating group:
 O16(H16A,H16B), O15(H15A,H15B), O17(H17A,H17B)
2.b Aromatic/amide H refined with riding coordinates:
 N1(H1A), N2(H2), C26(H26), C10(H10A), C17(H17), C14(H14), C19(H19), C23(H23),
 C3(H3A), C7(H7), C20(H20), C24(H24), C25(H25), C18(H18)
2.c Idealised tetrahedral OH refined as rotating group:
 O7(H7A), O9(H9), O1(H1), O5(H5), O4(H4), O3(H3), O8(H8), O10(H10)
;
_olex2_submission_special_instructions 'No special instructions were received'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.855(4)
_cell_length_b                   11.927(5)
_cell_length_c                   12.429(4)
_cell_angle_alpha                93.021(16)
_cell_angle_beta                 116.163(16)
_cell_angle_gamma                113.993(13)
_cell_volume                     1382.1(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    355(2)
_cell_measurement_reflns_used    195
_cell_measurement_theta_min      3.09
_cell_measurement_theta_max      20.06
_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_recrystallization_method ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.539
_exptl_crystal_F_000             668
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.18
_exptl_absorpt_coefficient_mu    0.131
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  0.6196
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1129 before and 0.0614 after correction.
The Ratio of minimum to maximum transmission is 0.8312.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_special_details           ?
_diffrn_ambient_temperature      355.00
_diffrn_ambient_environment      N~2~
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_measurement_ambient_temperature_device_make 'Oxford Cobra Cryo device'
_diffrn_radiation_probe          X-ray
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_diffrn_source_current           1.0
_diffrn_detector                 CPAD
_diffrn_detector_type            'Bruker PHOTON II'
_diffrn_detector_area_resol_mean 7.41
_diffrn_measurement_device       'Four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE dual wavelength Mo/Cu'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_measurement_specimen_support 'MiTeGen micromount'
_diffrn_reflns_number            8637
_diffrn_reflns_av_unetI/netI     0.5794
_diffrn_reflns_av_R_equivalents  0.3512
_diffrn_reflns_theta_min         2.307
_diffrn_reflns_theta_max         26.337
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_standards_number         0
_diffrn_measured_fraction_theta_max 0.870
_diffrn_measured_fraction_theta_full 0.892
_diffrn_reflns_Laue_measured_fraction_max 0.870
_diffrn_reflns_Laue_measured_fraction_full 0.892
_diffrn_reflns_point_group_measured_fraction_max 0.870
_diffrn_reflns_point_group_measured_fraction_full 0.892
_reflns_number_total             4891
_reflns_number_gt                1140
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .
_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.
;
_computing_data_collection       ?
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     'w=1/[σ²(Fo²)] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         4891
_refine_ls_number_parameters     423
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.3987
_refine_ls_R_factor_gt           0.1287
_refine_ls_wR_factor_ref         0.2369
_refine_ls_wR_factor_gt          0.1479
_refine_ls_goodness_of_fit_ref   0.929
_refine_ls_restrained_S_all      0.929
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.333
_refine_diff_density_min         -0.283
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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_
_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
O11 O 0.9986(9) 0.0923(8) 0.8320(7) 0.059(3) Uani 1 1 d . . . . .
O13 O 0.5232(9) 0.2637(9) 0.4630(8) 0.070(3) Uani 1 1 d . . . . .
O2 O 0.5277(8) 0.7171(7) 0.9268(7) 0.058(3) Uani 1 1 d . . . . .
O7 O 0.9838(9) 0.5050(9) 1.2038(7) 0.057(3) Uani 1 1 d . . . . .
H7A H 1.036898 0.539056 1.279271 0.086 Uiso 1 1 calc R U . . .
O9 O 0.4849(9) 0.3518(8) 0.6492(7) 0.058(3) Uani 1 1 d . . . . .
H9 H 0.496827 0.301642 0.613365 0.087 Uiso 1 1 calc R U . . .
O1 O 0.5483(9) 0.8320(8) 1.0870(7) 0.053(2) Uani 1 1 d . . . . .
H1 H 0.622941 0.828287 1.124580 0.080 Uiso 1 1 calc R U . . .
O5 O 0.1598(9) 0.9529(8) 0.9039(7) 0.054(2) Uani 1 1 d . . . . .
H5 H 0.086826 0.949748 0.848121 0.082 Uiso 1 1 calc R U . . .
O16 O 0.1880(9) 0.5768(9) 0.4515(8) 0.059(3) Uani 1 1 d G . . . .
H16A H 0.274098 0.636790 0.489750 0.088 Uiso 1 1 d G U . . .
H16B H 0.194573 0.509849 0.464414 0.088 Uiso 1 1 d G U . . .
O6 O 0.8660(8) 0.5966(7) 1.2385(7) 0.056(3) Uani 1 1 d . . . . .
O4 O 0.0075(9) 0.8336(8) 0.6548(7) 0.055(2) Uani 1 1 d . . . . .
H4 H -0.033855 0.789517 0.582781 0.082 Uiso 1 1 calc R U . . .
O3 O 0.0874(9) 0.6925(9) 0.5549(7) 0.066(3) Uani 1 1 d . . . . .
H3 H 0.125511 0.659581 0.533105 0.099 Uiso 1 1 calc R U . . .
O12 O 0.8816(8) 0.1982(7) 0.8267(7) 0.060(3) Uani 1 1 d . . . . .
O8 O 0.6937(10) 0.2827(9) 0.7421(7) 0.070(3) Uani 1 1 d . . . . .
H8 H 0.746530 0.253260 0.779764 0.104 Uiso 1 1 calc R U . . .
O10 O 0.4547(9) 0.4925(8) 0.7914(8) 0.062(3) Uani 1 1 d . . . . .
H10 H 0.473423 0.561116 0.830714 0.094 Uiso 1 1 calc R U . . .
O15 O 0.7725(11) 0.7934(8) 1.2207(9) 0.067(3) Uani 1 1 d G . . . .
H15A H 0.826860 0.802771 1.190741 0.101 Uiso 1 1 d G U . . .
H15B H 0.719660 0.712939 1.199799 0.101 Uiso 1 1 d G U . . .
O17 O -0.2013(9) 0.6264(10) 0.4425(7) 0.074(3) Uani 1 1 d G . . . .
H17A H -0.286253 0.613805 0.397086 0.110 Uiso 1 1 d G U . . .
H17B H -0.170040 0.612661 0.396154 0.110 Uiso 1 1 d G U . . .
O14 O 0.4366(9) 0.1059(8) 0.2996(7) 0.069(3) Uani 1 1 d . . . . .
N1 N 0.6347(10) 0.0555(9) 0.4375(9) 0.048(3) Uani 1 1 d . . . . .
H1A H 0.567895 0.074616 0.397010 0.058 Uiso 1 1 calc R U . . .
C16 C 0.8231(12) 0.0764(11) 0.6339(11) 0.038(3) Uani 1 1 d . . . . .
N2 N 0.1363(11) 0.2009(9) 0.0748(9) 0.055(3) Uani 1 1 d . . . . .
H2 H 0.086429 0.164375 -0.004376 0.066 Uiso 1 1 calc R U . . .
C5 C 0.1200(13) 0.8169(10) 0.7264(11) 0.041(3) Uani 1 1 d . . . . .
C26 C 0.2362(12) 0.1703(10) 0.1479(10) 0.039(3) Uani 1 1 d . . . . .
H26 H 0.247676 0.107261 0.113545 0.047 Uiso 1 1 calc R U . . .
C1 C 0.4828(12) 0.7738(11) 0.9663(11) 0.040(3) Uani 1 1 d . . . . .
C10 C 0.7902(12) 0.4083(9) 0.9506(10) 0.039(3) Uani 1 1 d . . . . .
H10A H 0.864696 0.388516 0.983966 0.047 Uiso 1 1 calc R U . . .
C17 C 0.8489(13) 0.0009(10) 0.5707(11) 0.053(4) Uani 1 1 d . . . . .
H17 H 0.922247 -0.018143 0.615546 0.064 Uiso 1 1 calc R U . . .
C13 C 0.5698(13) 0.4694(10) 0.8515(10) 0.038(3) Uani 1 1 d . . . . .
C14 C 0.6643(12) 0.5151(10) 0.9766(10) 0.037(3) Uani 1 1 d . . . . .
H14 H 0.653571 0.565155 1.027517 0.045 Uiso 1 1 calc R U . . .
C11 C 0.6930(13) 0.3611(11) 0.8261(11) 0.042(3) Uani 1 1 d . . . . .
C2 C 0.3573(12) 0.7933(10) 0.8858(11) 0.037(3) Uani 1 1 d . . . . .
C9 C 0.7787(13) 0.4869(11) 1.0295(11) 0.043(3) Uani 1 1 d . . . . .
C22 C 0.3203(12) 0.2314(11) 0.2717(11) 0.041(3) Uani 1 1 d . . . . .
C15 C 0.9016(13) 0.1259(12) 0.7711(11) 0.045(3) Uani 1 1 d . . . . .
C4 C 0.1685(14) 0.7468(11) 0.6835(12) 0.046(3) Uani 1 1 d . . . . .
C12 C 0.5814(13) 0.3922(11) 0.7724(12) 0.046(4) Uani 1 1 d . . . . .
C21 C 0.4351(14) 0.1971(13) 0.3523(11) 0.051(4) Uani 1 1 d . . . . .
C19 C 0.6583(13) -0.0176(11) 0.3739(11) 0.053(4) Uani 1 1 d . . . . .
H19 H 0.603320 -0.047708 0.287187 0.063 Uiso 1 1 calc R U . . .
C23 C 0.2986(12) 0.3200(10) 0.3223(11) 0.047(4) Uani 1 1 d . . . . .
H23 H 0.355917 0.361822 0.407433 0.056 Uiso 1 1 calc R U . . .
C8 C 0.8753(14) 0.5340(12) 1.1610(12) 0.050(4) Uani 1 1 d . . . . .
C3 C 0.2857(14) 0.7339(11) 0.7595(12) 0.051(4) Uani 1 1 d . . . . .
H3A H 0.315802 0.687088 0.727257 0.061 Uiso 1 1 calc R U . . .
C6 C 0.1991(13) 0.8780(10) 0.8551(12) 0.041(4) Uani 1 1 d . . . . .
C7 C 0.3157(13) 0.8643(10) 0.9346(12) 0.049(4) Uani 1 1 d . . . . .
H7 H 0.365366 0.902849 1.020118 0.059 Uiso 1 1 calc R U . . .
C20 C 0.7124(13) 0.1003(11) 0.5632(11) 0.054(4) Uani 1 1 d . . . . .
H20 H 0.690296 0.148948 0.603525 0.065 Uiso 1 1 calc R U . . .
C24 C 0.1917(14) 0.3475(12) 0.2471(12) 0.057(4) Uani 1 1 d . . . . .
H24 H 0.174252 0.405792 0.280881 0.068 Uiso 1 1 calc R U . . .
C25 C 0.1118(13) 0.2863(12) 0.1211(12) 0.060(4) Uani 1 1 d . . . . .
H25 H 0.040710 0.304441 0.068236 0.072 Uiso 1 1 calc R U . . .
C18 C 0.7674(14) -0.0481(12) 0.4403(12) 0.064(4) Uani 1 1 d . . . . .
H18 H 0.785364 -0.099891 0.398713 0.077 Uiso 1 1 calc R U . . .


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
O11 C15 1.303(13) . ?
O13 C21 1.248(13) . ?
O2 C1 1.212(10) . ?
O7 H7A 0.8200 . ?
O7 C8 1.355(12) . ?
O9 H9 0.8200 . ?
O9 C12 1.348(13) . ?
O1 H1 0.8200 . ?
O1 C1 1.327(11) . ?
O5 H5 0.8200 . ?
O5 C6 1.384(9) . ?
O16 H16A 0.8500 . ?
O16 H16B 0.8499 . ?
O6 C8 1.259(11) . ?
O4 H4 0.8200 . ?
O4 C5 1.341(12) . ?
O3 H3 0.8200 . ?
O3 C4 1.389(13) . ?
O12 C15 1.235(11) . ?
O8 H8 0.8200 . ?
O8 C11 1.369(11) . ?
O10 H10 0.8200 . ?
O10 C13 1.386(12) . ?
O15 H15A 0.8501 . ?
O15 H15B 0.8499 . ?
O17 H17A 0.8500 . ?
O17 H17B 0.8504 . ?
O14 C21 1.251(12) . ?
N1 H1A 0.8600 . ?
N1 C19 1.336(11) . ?
N1 C20 1.349(13) . ?
C16 C17 1.371(12) . ?
C16 C15 1.474(14) . ?
C16 C20 1.375(15) . ?
N2 H2 0.8600 . ?
N2 C26 1.342(13) . ?
N2 C25 1.333(12) . ?
C5 C4 1.389(13) . ?
C5 C6 1.402(14) . ?
C26 H26 0.9300 . ?
C26 C22 1.353(14) . ?
C1 C2 1.504(15) . ?
C10 H10A 0.9300 . ?
C10 C11 1.360(14) . ?
C10 C9 1.408(12) . ?
C17 H17 0.9300 . ?
C17 C18 1.401(15) . ?
C13 C14 1.360(14) . ?
C13 C12 1.401(12) . ?
C14 H14 0.9300 . ?
C14 C9 1.412(14) . ?
C11 C12 1.406(14) . ?
C2 C3 1.381(14) . ?
C2 C7 1.370(12) . ?
C9 C8 1.424(15) . ?
C22 C21 1.522(16) . ?
C22 C23 1.368(12) . ?
C4 C3 1.370(15) . ?
C19 H19 0.9300 . ?
C19 C18 1.399(16) . ?
C23 H23 0.9300 . ?
C23 C24 1.383(15) . ?
C3 H3A 0.9300 . ?
C6 C7 1.382(15) . ?
C7 H7 0.9300 . ?
C20 H20 0.9300 . ?
C24 H24 0.9300 . ?
C24 C25 1.375(15) . ?
C25 H25 0.9300 . ?
C18 H18 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
C8 O7 H7A 109.5 . . ?
C12 O9 H9 109.5 . . ?
C1 O1 H1 109.5 . . ?
C6 O5 H5 109.5 . . ?
H16A O16 H16B 104.5 . . ?
C5 O4 H4 109.5 . . ?
C4 O3 H3 109.5 . . ?
C11 O8 H8 109.5 . . ?
C13 O10 H10 109.5 . . ?
H15A O15 H15B 104.5 . . ?
H17A O17 H17B 109.5 . . ?
C19 N1 H1A 119.0 . . ?
C19 N1 C20 122.0(11) . . ?
C20 N1 H1A 119.0 . . ?
C17 C16 C15 123.7(11) . . ?
C17 C16 C20 116.8(11) . . ?
C20 C16 C15 119.4(10) . . ?
C26 N2 H2 119.0 . . ?
C25 N2 H2 119.0 . . ?
C25 N2 C26 122.0(11) . . ?
O4 C5 C4 125.4(11) . . ?
O4 C5 C6 118.0(9) . . ?
C4 C5 C6 116.5(11) . . ?
N2 C26 H26 120.1 . . ?
N2 C26 C22 119.7(10) . . ?
C22 C26 H26 120.1 . . ?
O2 C1 O1 121.5(11) . . ?
O2 C1 C2 124.6(11) . . ?
O1 C1 C2 113.7(10) . . ?
C11 C10 H10A 119.8 . . ?
C11 C10 C9 120.4(11) . . ?
C9 C10 H10A 119.8 . . ?
C16 C17 H17 119.2 . . ?
C16 C17 C18 121.6(12) . . ?
C18 C17 H17 119.2 . . ?
O10 C13 C12 114.4(10) . . ?
C14 C13 O10 124.2(10) . . ?
C14 C13 C12 121.4(11) . . ?
C13 C14 H14 119.9 . . ?
C13 C14 C9 120.2(10) . . ?
C9 C14 H14 119.9 . . ?
O8 C11 C12 114.0(10) . . ?
C10 C11 O8 124.9(10) . . ?
C10 C11 C12 121.1(10) . . ?
C3 C2 C1 115.6(10) . . ?
C7 C2 C1 122.3(11) . . ?
C7 C2 C3 122.0(12) . . ?
C10 C9 C14 118.7(11) . . ?
C10 C9 C8 121.9(11) . . ?
C14 C9 C8 119.4(10) . . ?
C26 C22 C21 118.9(10) . . ?
C26 C22 C23 119.7(12) . . ?
C23 C22 C21 121.4(12) . . ?
O11 C15 C16 115.8(10) . . ?
O12 C15 O11 121.1(11) . . ?
O12 C15 C16 123.1(11) . . ?
C5 C4 O3 113.1(11) . . ?
C3 C4 O3 123.2(11) . . ?
C3 C4 C5 123.7(12) . . ?
O9 C12 C13 118.0(11) . . ?
O9 C12 C11 123.8(9) . . ?
C13 C12 C11 118.2(12) . . ?
O13 C21 O14 124.9(12) . . ?
O13 C21 C22 118.6(11) . . ?
O14 C21 C22 116.4(11) . . ?
N1 C19 H19 120.6 . . ?
N1 C19 C18 118.7(11) . . ?
C18 C19 H19 120.6 . . ?
C22 C23 H23 119.9 . . ?
C22 C23 C24 120.1(12) . . ?
C24 C23 H23 119.9 . . ?
O7 C8 C9 115.6(10) . . ?
O6 C8 O7 118.6(12) . . ?
O6 C8 C9 125.7(12) . . ?
C2 C3 H3A 121.3 . . ?
C4 C3 C2 117.3(11) . . ?
C4 C3 H3A 121.3 . . ?
O5 C6 C5 119.7(11) . . ?
C7 C6 O5 119.2(11) . . ?
C7 C6 C5 121.1(9) . . ?
C2 C7 C6 119.2(12) . . ?
C2 C7 H7 120.4 . . ?
C6 C7 H7 120.4 . . ?
N1 C20 C16 122.2(10) . . ?
N1 C20 H20 118.9 . . ?
C16 C20 H20 118.9 . . ?
C23 C24 H24 120.9 . . ?
C25 C24 C23 118.2(11) . . ?
C25 C24 H24 120.9 . . ?
N2 C25 C24 120.1(12) . . ?
N2 C25 H25 120.0 . . ?
C24 C25 H25 120.0 . . ?
C17 C18 H18 120.7 . . ?
C19 C18 C17 118.7(11) . . ?
C19 C18 H18 120.7 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O2 C1 C2 C3 4.3(18) . . . . ?
O2 C1 C2 C7 -176.3(11) . . . . ?
O1 C1 C2 C3 -179.8(11) . . . . ?
O1 C1 C2 C7 -0.3(16) . . . . ?
O5 C6 C7 C2 -178.1(10) . . . . ?
O4 C5 C4 O3 -0.3(18) . . . . ?
O4 C5 C4 C3 178.7(13) . . . . ?
O4 C5 C6 O5 0.0(17) . . . . ?
O4 C5 C6 C7 179.6(11) . . . . ?
O3 C4 C3 C2 179.7(11) . . . . ?
O8 C11 C12 O9 -1.5(18) . . . . ?
O8 C11 C12 C13 178.4(10) . . . . ?
O10 C13 C14 C9 -179.8(11) . . . . ?
O10 C13 C12 O9 1.6(16) . . . . ?
O10 C13 C12 C11 -178.4(11) . . . . ?
N1 C19 C18 C17 -1.0(19) . . . . ?
C16 C17 C18 C19 1(2) . . . . ?
N2 C26 C22 C21 -178.7(10) . . . . ?
N2 C26 C22 C23 2.8(18) . . . . ?
C5 C4 C3 C2 0.8(19) . . . . ?
C5 C6 C7 C2 2.3(18) . . . . ?
C26 N2 C25 C24 1.0(19) . . . . ?
C26 C22 C21 O13 171.7(11) . . . . ?
C26 C22 C21 O14 -5.6(18) . . . . ?
C26 C22 C23 C24 -0.3(19) . . . . ?
C1 C2 C3 C4 178.4(11) . . . . ?
C1 C2 C7 C6 -179.9(11) . . . . ?
C10 C11 C12 O9 177.7(12) . . . . ?
C10 C11 C12 C13 -2.3(18) . . . . ?
C10 C9 C8 O7 4.0(18) . . . . ?
C10 C9 C8 O6 -174.4(11) . . . . ?
C17 C16 C15 O11 -0.9(18) . . . . ?
C17 C16 C15 O12 176.8(12) . . . . ?
C17 C16 C20 N1 -2.0(19) . . . . ?
C13 C14 C9 C10 -1.6(17) . . . . ?
C13 C14 C9 C8 -179.1(11) . . . . ?
C14 C13 C12 O9 -179.1(11) . . . . ?
C14 C13 C12 C11 0.9(18) . . . . ?
C14 C9 C8 O7 -178.6(11) . . . . ?
C14 C9 C8 O6 3(2) . . . . ?
C11 C10 C9 C14 0.2(17) . . . . ?
C11 C10 C9 C8 177.6(12) . . . . ?
C9 C10 C11 O8 -179.1(11) . . . . ?
C9 C10 C11 C12 1.8(18) . . . . ?
C22 C23 C24 C25 -1.8(19) . . . . ?
C15 C16 C17 C18 177.3(12) . . . . ?
C15 C16 C20 N1 -178.7(11) . . . . ?
C4 C5 C6 O5 178.0(10) . . . . ?
C4 C5 C6 C7 -2.5(17) . . . . ?
C12 C13 C14 C9 1.0(18) . . . . ?
C21 C22 C23 C24 -178.8(11) . . . . ?
C19 N1 C20 C16 1.7(19) . . . . ?
C23 C22 C21 O13 -9.9(18) . . . . ?
C23 C22 C21 O14 172.8(11) . . . . ?
C23 C24 C25 N2 1.4(19) . . . . ?
C3 C2 C7 C6 -0.5(18) . . . . ?
C6 C5 C4 O3 -178.1(11) . . . . ?
C6 C5 C4 C3 0.9(19) . . . . ?
C7 C2 C3 C4 -1.1(19) . . . . ?
C20 N1 C19 C18 -0.2(18) . . . . ?
C20 C16 C17 C18 0.8(18) . . . . ?
C20 C16 C15 O11 175.6(12) . . . . ?
C20 C16 C15 O12 -6.7(19) . . . . ?
C25 N2 C26 C22 -3.2(19) . . . . ?

_vrf_RINTA01_mo_ga5_infal_355k_2132021_0m_a 
;
PROBLEM: The value of Rint is greater than 0.25
RESPONSE: The data was collected as part of in situ variable temperature using a fast scan.
At high temperature, the quality of the crystal had gradually deteriorated.
;
_vrf_PLAT020_mo_ga5_infal_355k_2132021_0m_a 
;
PROBLEM: The Value of Rint is Greater Than 0.12 .........      0.351 Report
RESPONSE: The data was collected as part of in situ variable temperature using a fast scan.
At high temperature, the quality of the crystal had gradually deteriorated.
;
_vrf_PLAT026_mo_ga5_infal_355k_2132021_0m_a 
;
PROBLEM: Ratio Observed / Unique Reflections (too) Low ..        23% Check 
RESPONSE: The data was collected as part of in situ variable temperature using a fast scan only.
;
_vrf_PLAT029_mo_ga5_infal_355k_2132021_0m_a 
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.892 Why?  
RESPONSE: The data was collected as part of in situ variable temperature using a fast scan.
The purpose was to get sufficient reflections to be able to solve the structure.
;
_vrf_PLAT213_mo_ga5_infal_355k_2132021_0m_a 
;
PROBLEM: Atom C6              has ADP max/min Ratio .....        5.9 oblate
RESPONSE: The data was collected as part of in situ variable temperature using a fast scan.
At high temperature, the quality of the crystal had gradually deteriorated.
;
# end Validation Reply Form
####################################################################### 
# 
# 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_IAM_MoPro
_database_code_depnum_ccdc_archive 'CCDC 2169472'
loop_
_audit_author_name
_audit_author_address
'Dr. Maqsood Ahmed'
;Materials Chemistry Laboratory, Institute of Chemistry, The Islamia University of Bahawalpur,
Pakistan
;
_audit_update_record             
;
2022-05-16 deposited with the CCDC.	2022-12-22 downloaded from the CCDC.
;
_audit_creation_method           'MoPro v20.06             '
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C26 H28 N2 O17'
_chemical_formula_sum            'C26 H28 N2 O17'
_chemical_formula_weight         640.479
_chemical_absolute_configuration .

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M_alt 'P -1'
_symmetry_space_group_name_Hall  '-P 1'

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
'Clementi & Roetti 1974. Atomic Data & Nuclear Data Tables. 14, 177'
H H 0.0000 0.0000
'Clementi & Roetti 1974. Atomic Data & Nuclear Data Tables. 14, 177'
N N 0.0061 0.0033
'Clementi & Roetti 1974. Atomic Data & Nuclear Data Tables. 14, 177'
O O 0.0106 0.0060
'Clementi & Roetti 1974. Atomic Data & Nuclear Data Tables. 14, 177'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
_cell_length_a                   11.7567(3)
_cell_length_b                   11.7617(3)
_cell_length_c                   12.4158(3)
_cell_angle_alpha                92.673
_cell_angle_beta                 115.8370
_cell_angle_gamma                115.5560
_cell_volume                     1334.57(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9126
_cell_measurement_theta_min      2.46
_cell_measurement_theta_max      55.49
_exptl_crystal_description       block
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.18
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.594
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             668
_exptl_absorpt_coefficient_mu    0.136
_exptl_absorpt_correction_T_max  0.7510
_exptl_absorpt_correction_T_min  0.7097
_exptl_absorpt_correction_type   Analytical
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1044 before and 0.0531 after correction.
The Ratio of minimum to maximum transmission is 0.9450.
The λ/2 correction factor is Not present.
;
_diffrn_ambient_temperature      100.0
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_reflns_Friedel_coverage         ?
_reflns_Friedel_fraction_full    ?
_reflns_Friedel_fraction_max     ?
_diffrn_radiation_monochromator  'Helios mirror optics'
_diffrn_measurement_device_type  'Bruker D8 Venture PHOTON II'
_diffrn_measurement_method       'omega and phi scan'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            34626
_diffrn_reflns_av_R_equivalents  0.0421
_diffrn_reflns_av_sigmaI/netI    0.03368
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         2.07
_diffrn_reflns_theta_max         55.77
_reflns_number_total             34626
_reflns_number_gt                27138
_reflns_threshold_expression     '>2.0 sigma(I)'
_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'MoPro (J. Appl. Cryst. 2005, 38, 38-54)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 Refinement of F² against reflections.
 The threshold expression of F² > 2sigma(F²) is
 used for calculating R-factors(gt) and is not
 relevant to the choice of reflections for refinement.
 R-factors based on F² are statistically about twice
 as large as those based on F, and R-factors based on
 ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     'calc w =1/[1.0233*σ²(Fo²)+0.0097*Yo²]'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    constr
# refall refxyz hetero heteroxyz constr 

_refine_ls_extinction_method     none
_refine_ls_abs_structure_Flack   ?
_refine_ls_abs_structure_Rogers  ?
###  Notice MoPro refines Rogers parameter (Eta f" multiplier)

_refine_ls_number_reflns         34626
_refine_ls_number_parameters     1
_refine_ls_number_restraints     0
# R_factor is R(F)  &  wR_factor is wR2(I) 
## Refinement was performed using a cutoff  I/sigmaI >   0.00
## R_factor_gt is computed  for  I/sigmaI > 2
_refine_ls_R_factor_all          0.0651
_refine_ls_R_factor_gt           0.0423
_refine_ls_wR_factor_ref         0.0887
_refine_ls_wR_factor_gt          0.1499
_refine_ls_goodness_of_fit_ref   1.000
# GOF(I) computed assuming  all parameters refined:     724
_refine_ls_restrained_S_all      0.000
_refine_ls_shift/su_max          -0.001
_refine_ls_shift/su_mean         -0.001

_diffrn_measured_fraction_theta_max 0.978
_diffrn_reflns_theta_full        55.05
_diffrn_measured_fraction_theta_full 0.983
_refine_diff_density_max         0.79
_refine_diff_density_min         -0.61
_refine_diff_density_rms         ?


loop_
_atom_site_type_symbol
_atom_site_label
_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_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_disorder_assembly
_atom_site_disorder_group
O O7 0.98246 0.50427 1.20215 0.01250 Uani 1 d . . . .
O O11 1.00173 0.09492 0.82842 0.01406 Uani 1 d . . . .
O O1 0.54716 0.82900 1.08793 0.01230 Uani 1 d . . . .
O O16 0.18904 0.57728 0.45052 0.01395 Uani 1 d . . . .
O O6 0.86526 0.59531 1.23892 0.01314 Uani 1 d . . . .
O O9 0.48228 0.35104 0.64649 0.01296 Uani 1 d . . . .
O O2 0.52869 0.71859 0.92515 0.01370 Uani 1 d . . . .
O O10 0.45043 0.48940 0.79308 0.01400 Uani 1 d . . . .
O O4 0.00945 0.83621 0.65230 0.01319 Uani 1 d . . . .
H H4 -0.04917 0.77356 0.58613 0.02000 Uiso 1 d R U . .
O O5 0.15914 0.95311 0.90246 0.01309 Uani 1 d . . . .
O O12 0.88376 0.20158 0.82564 0.01330 Uani 1 d . . . .
O O8 0.69415 0.28450 0.74053 0.01574 Uani 1 d . . . .
O O17 -0.19838 0.62385 0.44298 0.01628 Uani 1 d . . . .
O O3 0.09084 0.69533 0.55112 0.01540 Uani 1 d . . . .
O O15 0.76649 0.78909 1.21857 0.01452 Uani 1 d . . . .
O O13 0.51909 0.25784 0.46539 0.01683 Uani 1 d . . . .
O O14 0.43037 0.10027 0.29605 0.01604 Uani 1 d . . . .
N N2 0.13518 0.19999 0.07326 0.01128 Uani 1 d . . . .
N N1 0.63139 0.05065 0.43465 0.01158 Uani 1 d . . . .
C C2 0.36003 0.79397 0.88608 0.00958 Uani 1 d . . . .
C C9 0.77605 0.48614 1.02824 0.00879 Uani 1 d . . . .
C C14 0.66295 0.51498 0.97761 0.00968 Uani 1 d . . . .
H H14A 0.65288 0.56638 1.03042 0.01200 Uiso 1 d R U . .
C C12 0.57871 0.39166 0.77076 0.00913 Uani 1 d . . . .
C C6 0.19888 0.87923 0.85499 0.00984 Uani 1 d . . . .
C C11 0.69054 0.36086 0.82259 0.00975 Uani 1 d . . . .
C C19 0.66008 -0.02060 0.37356 0.01278 Uani 1 d . . . .
H H19 0.60332 -0.05386 0.28494 0.01500 Uiso 1 d R U . .
C C3 0.28673 0.73546 0.75729 0.01075 Uani 1 d . . . .
H H3A 0.31800 0.68772 0.72462 0.01300 Uiso 1 d R U . .
C C20 0.70790 0.09961 0.55955 0.01098 Uani 1 d . . . .
H H20 0.68450 0.14999 0.59934 0.01300 Uiso 1 d R U . .
C C4 0.16785 0.74735 0.67731 0.01057 Uani 1 d . . . .
C C7 0.31655 0.86584 0.93572 0.01039 Uani 1 d . . . .
H H7A 0.36651 0.90496 1.02332 0.01200 Uiso 1 d R U . .
C C8 0.87719 0.53437 1.16550 0.00939 Uani 1 d . . . .
C C15 0.90681 0.12930 0.77183 0.01016 Uani 1 d . . . .
C C25 0.11052 0.28667 0.12021 0.01255 Uani 1 d . . . .
H H25 0.03792 0.30528 0.06619 0.01500 Uiso 1 d R U . .
C C22 0.31902 0.22864 0.27371 0.01020 Uani 1 d . . . .
C C24 0.19061 0.34843 0.24720 0.01350 Uani 1 d . . . .
H H24 0.17386 0.40969 0.28113 0.01600 Uiso 1 d R U . .
C C13 0.56519 0.46780 0.84936 0.00919 Uani 1 d . . . .
C C18 0.77232 -0.04568 0.43949 0.01416 Uani 1 d . . . .
H H18 0.79373 -0.09573 0.39709 0.01700 Uiso 1 d R U . .
C C16 0.82100 0.07695 0.63107 0.00987 Uani 1 d . . . .
C C10 0.79002 0.40923 0.95055 0.00985 Uani 1 d . . . .
H H10A 0.86705 0.39006 0.98504 0.01200 Uiso 1 d R U . .
C C1 0.48465 0.77672 0.96689 0.00974 Uani 1 d . . . .
C C26 0.23503 0.16915 0.14538 0.01074 Uani 1 d . . . .
H H26 0.24837 0.10648 0.10889 0.01300 Uiso 1 d R U . .
C C21 0.43211 0.19368 0.35201 0.01150 Uani 1 d . . . .
C C5 0.12280 0.81878 0.72619 0.01000 Uani 1 d . . . .
C C23 0.29682 0.31984 0.32474 0.01256 Uani 1 d . . . .
H H23 0.35390 0.36229 0.41215 0.01500 Uiso 1 d R U . .
C C17 0.85312 0.00387 0.56914 0.01288 Uani 1 d . . . .
H H17 0.93056 -0.01237 0.61578 0.01500 Uiso 1 d R U . .
H H15A 0.83380 0.82560 1.20230 0.03200 Uiso 1 d R U . .
H H15B 0.75230 0.71090 1.22080 0.03600 Uiso 1 d R U . .
H H17B -0.15280 0.62750 0.40470 0.04800 Uiso 1 d R U . .
H H17A -0.28600 0.60320 0.38630 0.04300 Uiso 1 d R U . .
H H16A 0.19090 0.51540 0.48170 0.02300 Uiso 1 d R U . .
H H16B 0.27660 0.62810 0.47200 0.03800 Uiso 1 d R U . .
H H7 1.04520 0.53650 1.28540 0.03800 Uiso 1 d R U . .
H H9 0.50320 0.31330 0.60330 0.03800 Uiso 1 d R U . .
H H10 0.47340 0.56060 0.83890 0.03300 Uiso 1 d R U . .
H H8 0.75860 0.26240 0.77600 0.02900 Uiso 1 d R U . .
H H14 0.55560 0.07360 0.38410 0.06300 Uiso 1 d R U . .
H H5 0.08620 0.95340 0.84280 0.03000 Uiso 1 d R U . .
H H1 0.61630 0.81060 1.12670 0.03500 Uiso 1 d R U . .
H H3 0.13400 0.66260 0.52990 0.03600 Uiso 1 d R U . .
H H2 0.08590 0.16100 -0.01300 0.04100 Uiso 1 d R U . .


_geom_special_details            
;                                    
;

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
O7 C8 1.32906 . ?
O7 H7 0.90215 . ?
O11 C15 1.27867 . ?
O1 C1 1.31828 . ?
O1 H1 0.87165 . ?
O16 H16B 0.83843 . ?
O16 H16A 0.84421 . ?
O6 C8 1.22534 . ?
O9 C12 1.35405 . ?
O9 H9 0.85561 . ?
O2 C1 1.22898 . ?
O10 C13 1.36525 . ?
O10 H10 0.85114 . ?
O4 C5 1.35911 . ?
O4 H4 0.83945 . ?
O5 C6 1.36504 . ?
O5 H5 0.85628 . ?
O12 C15 1.24333 . ?
O8 C11 1.35332 . ?
O8 H8 0.85169 . ?
O17 H17B 0.84785 . ?
O17 H17A 0.86706 . ?
O3 C4 1.35829 . ?
O3 H3 0.86645 . ?
O15 H15A 0.84003 . ?
O15 H15B 0.86507 . ?
O13 C21 1.25587 . ?
O14 C21 1.25973 . ?
N2 C26 1.33906 . ?
N2 C25 1.34537 . ?
N2 H2 0.93655 . ?
N1 C19 1.34117 . ?
N1 C20 1.34152 . ?
N1 H14 0.99828 . ?
C2 C1 1.47937 . ?
C2 C7 1.39805 . ?
C2 C3 1.39926 . ?
C9 C8 1.48383 . ?
C9 C14 1.39957 . ?
C9 C10 1.40015 . ?
C14 C13 1.39153 . ?
C14 H14A 0.94964 . ?
C12 C13 1.39859 . ?
C12 C11 1.40328 . ?
C6 C5 1.40046 . ?
C6 C7 1.39191 . ?
C11 C10 1.39202 . ?
C19 C18 1.38392 . ?
C19 H19 0.95062 . ?
C3 C4 1.38962 . ?
C3 H3A 0.94954 . ?
C20 C16 1.38788 . ?
C20 H20 0.95008 . ?
C4 C5 1.40397 . ?
C7 H7A 0.95023 . ?
C15 C16 1.50932 . ?
C25 C24 1.38171 . ?
C25 H25 0.94980 . ?
C22 C21 1.50479 . ?
C22 C26 1.38983 . ?
C22 C23 1.39377 . ?
C24 C23 1.39422 . ?
C24 H24 0.94962 . ?
C18 C17 1.39113 . ?
C18 H18 0.94945 . ?
C16 C17 1.39433 . ?
C10 H10A 0.94948 . ?
C26 H26 0.95062 . ?
C23 H23 0.95023 . ?
C17 H17 0.94951 . ?

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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C8 O7 H7 112.791 . . . ?
C1 O1 H1 108.018 . . . ?
H16B O16 H16A 103.873 . . . ?
C12 O9 H9 112.897 . . . ?
C13 O10 H10 107.321 . . . ?
C5 O4 H4 109.568 . . . ?
C6 O5 H5 109.417 . . . ?
C11 O8 H8 112.961 . . . ?
H17B O17 H17A 106.253 . . . ?
C4 O3 H3 108.807 . . . ?
H15A O15 H15B 107.718 . . . ?
C26 N2 C25 122.486 . . . ?
C26 N2 H2 116.324 . . . ?
C25 N2 H2 121.122 . . . ?
C19 N1 C20 122.384 . . . ?
C19 N1 H14 118.042 . . . ?
C20 N1 H14 119.384 . . . ?
C1 C2 C7 121.635 . . . ?
C1 C2 C3 117.408 . . . ?
C7 C2 C3 120.957 . . . ?
C8 C9 C14 118.960 . . . ?
C8 C9 C10 120.760 . . . ?
C14 C9 C10 120.246 . . . ?
C13 C14 C9 119.602 . . . ?
C13 C14 H14A 120.163 . . . ?
C9 C14 H14A 120.235 . . . ?
O9 C12 C13 117.916 . . . ?
O9 C12 C11 122.691 . . . ?
C13 C12 C11 119.393 . . . ?
O5 C6 C5 120.211 . . . ?
O5 C6 C7 119.317 . . . ?
C5 C6 C7 120.469 . . . ?
O8 C11 C12 115.688 . . . ?
O8 C11 C10 124.015 . . . ?
C12 C11 C10 120.293 . . . ?
N1 C19 C18 120.030 . . . ?
N1 C19 H19 119.991 . . . ?
C18 C19 H19 119.979 . . . ?
C4 C3 C2 119.743 . . . ?
C4 C3 H3A 120.093 . . . ?
C2 C3 H3A 120.164 . . . ?
N1 C20 C16 120.368 . . . ?
N1 C20 H20 119.854 . . . ?
C16 C20 H20 119.778 . . . ?
O3 C4 C5 116.150 . . . ?
O3 C4 C3 124.056 . . . ?
C5 C4 C3 119.783 . . . ?
C6 C7 C2 119.053 . . . ?
C6 C7 H7A 120.421 . . . ?
C2 C7 H7A 120.526 . . . ?
O7 C8 O6 122.738 . . . ?
O7 C8 C9 113.488 . . . ?
O6 C8 C9 123.772 . . . ?
O12 C15 O11 124.059 . . . ?
O12 C15 C16 120.198 . . . ?
O11 C15 C16 115.743 . . . ?
N2 C25 C24 119.973 . . . ?
N2 C25 H25 120.075 . . . ?
C24 C25 H25 119.952 . . . ?
C21 C22 C26 118.727 . . . ?
C21 C22 C23 122.497 . . . ?
C26 C22 C23 118.769 . . . ?
C25 C24 C23 118.992 . . . ?
C25 C24 H24 120.526 . . . ?
C23 C24 H24 120.482 . . . ?
O10 C13 C12 116.157 . . . ?
O10 C13 C14 123.184 . . . ?
C12 C13 C14 120.644 . . . ?
C19 C18 C17 118.669 . . . ?
C19 C18 H18 120.674 . . . ?
C17 C18 H18 120.657 . . . ?
C15 C16 C20 121.193 . . . ?
C15 C16 C17 120.739 . . . ?
C20 C16 C17 118.067 . . . ?
C11 C10 C9 119.793 . . . ?
C11 C10 H10A 120.089 . . . ?
C9 C10 H10A 120.118 . . . ?
O1 C1 O2 121.634 . . . ?
O1 C1 C2 115.510 . . . ?
O2 C1 C2 122.854 . . . ?
N2 C26 C22 119.966 . . . ?
N2 C26 H26 120.043 . . . ?
C22 C26 H26 119.991 . . . ?
O13 C21 O14 125.466 . . . ?
O13 C21 C22 118.791 . . . ?
O14 C21 C22 115.743 . . . ?
O4 C5 C6 117.614 . . . ?
O4 C5 C4 122.379 . . . ?
C6 C5 C4 119.966 . . . ?
C22 C23 C24 119.805 . . . ?
C22 C23 H23 120.034 . . . ?
C24 C23 H23 120.161 . . . ?
C16 C17 C18 120.476 . . . ?
C16 C17 H17 119.781 . . . ?
C18 C17 H17 119.743 . . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
O7 C8 C9 C14 . . . . -178.14 ?
O7 C8 C9 C10 . . . . 3.97 ?
O11 C15 C16 C20 . . . . 175.42 ?
O11 C15 C16 C17 . . . . -4.39 ?
O1 C1 C2 C7 . . . . 2.54 ?
O1 C1 C2 C3 . . . . -177.49 ?
O6 C8 O7 H7 . . . . -2.54 ?
O6 C8 C9 C14 . . . . 2.35 ?
O6 C8 C9 C10 . . . . -175.53 ?
O9 C12 C13 O10 . . . . 2.81 ?
O9 C12 C13 C14 . . . . -178.56 ?
O9 C12 C11 O8 . . . . -1.63 ?
O9 C12 C11 C10 . . . . 177.64 ?
O2 C1 O1 H1 . . . . -2.72 ?
O2 C1 C2 C7 . . . . -176.96 ?
O2 C1 C2 C3 . . . . 3.00 ?
O10 C13 C12 C11 . . . . -177.45 ?
O10 C13 C14 C9 . . . . 178.69 ?
O10 C13 C14 H14A . . . . -1.26 ?
O4 C5 C6 O5 . . . . -0.32 ?
O4 C5 C6 C7 . . . . -179.65 ?
O4 C5 C4 O3 . . . . -0.42 ?
O4 C5 C4 C3 . . . . 178.48 ?
H4 O4 C5 C6 . . . . -155.48 ?
H4 O4 C5 C4 . . . . 26.84 ?
O5 C6 C5 C4 . . . . 177.41 ?
O5 C6 C7 C2 . . . . -177.73 ?
O5 C6 C7 H7A . . . . 2.32 ?
O12 C15 C16 C20 . . . . -4.93 ?
O12 C15 C16 C17 . . . . 175.25 ?
O8 C11 C12 C13 . . . . 178.64 ?
O8 C11 C10 C9 . . . . -179.14 ?
O8 C11 C10 H10A . . . . 0.82 ?
O3 C4 C5 C6 . . . . -178.04 ?
O3 C4 C3 C2 . . . . 179.28 ?
O3 C4 C3 H3A . . . . -0.79 ?
O13 C21 C22 C26 . . . . 172.07 ?
O13 C21 C22 C23 . . . . -6.95 ?
O14 C21 C22 C26 . . . . -7.98 ?
O14 C21 C22 C23 . . . . 173.00 ?
N2 C26 C22 C21 . . . . -178.97 ?
N2 C26 C22 C23 . . . . 0.09 ?
N2 C25 C24 C23 . . . . 0.29 ?
N2 C25 C24 H24 . . . . -179.94 ?
N1 C19 C18 C17 . . . . 0.27 ?
N1 C19 C18 H18 . . . . -179.76 ?
N1 C20 C16 C15 . . . . -179.00 ?
N1 C20 C16 C17 . . . . 0.82 ?
C2 C1 O1 H1 . . . . 177.77 ?
C2 C7 C6 C5 . . . . 1.60 ?
C2 C3 C4 C5 . . . . 0.47 ?
C9 C8 O7 H7 . . . . 177.95 ?
C9 C14 C13 C12 . . . . 0.16 ?
C9 C10 C11 C12 . . . . 1.65 ?
C14 C13 O10 H10 . . . . 26.76 ?
C14 C13 C12 C11 . . . . 1.18 ?
C14 C9 C10 C11 . . . . -0.29 ?
C14 C9 C10 H10A . . . . 179.75 ?
H14A C14 C13 C12 . . . . -179.79 ?
H14A C14 C9 C8 . . . . 1.45 ?
H14A C14 C9 C10 . . . . 179.34 ?
C12 C13 O10 H10 . . . . -154.64 ?
C12 C11 O8 H8 . . . . -174.99 ?
C12 C11 C10 H10A . . . . -178.39 ?
C6 C5 C4 C3 . . . . 0.86 ?
C6 C7 C2 C1 . . . . 179.70 ?
C6 C7 C2 C3 . . . . -0.26 ?
C11 C12 O9 H9 . . . . -6.86 ?
C11 C10 C9 C8 . . . . 177.57 ?
C19 N1 C20 C16 . . . . -0.38 ?
C19 N1 C20 H20 . . . . 179.70 ?
C19 C18 C17 C16 . . . . 0.19 ?
C19 C18 C17 H17 . . . . -179.95 ?
H19 C19 N1 C20 . . . . 179.85 ?
H19 C19 N1 H14 . . . . -5.19 ?
H19 C19 C18 C17 . . . . -179.76 ?
H19 C19 C18 H18 . . . . 0.21 ?
C3 C4 O3 H3 . . . . -6.30 ?
C3 C2 C7 H7A . . . . 179.69 ?
H3A C3 C4 C5 . . . . -179.60 ?
H3A C3 C2 C1 . . . . -0.68 ?
H3A C3 C2 C7 . . . . 179.29 ?
C20 N1 C19 C18 . . . . -0.18 ?
C20 C16 C17 C18 . . . . -0.72 ?
C20 C16 C17 H17 . . . . 179.42 ?
H20 C20 N1 H14 . . . . 4.81 ?
H20 C20 C16 C15 . . . . 0.92 ?
H20 C20 C16 C17 . . . . -179.27 ?
C4 C5 C6 C7 . . . . -1.91 ?
C4 C3 C2 C1 . . . . 179.26 ?
C4 C3 C2 C7 . . . . -0.78 ?
C7 C6 O5 H5 . . . . 179.54 ?
H7A C7 C6 C5 . . . . -178.35 ?
H7A C7 C2 C1 . . . . -0.34 ?
C8 C9 C14 C13 . . . . -178.51 ?
C8 C9 C10 H10A . . . . -2.39 ?
C15 C16 C17 C18 . . . . 179.10 ?
C15 C16 C17 H17 . . . . -0.76 ?
C25 N2 C26 C22 . . . . -0.77 ?
C25 N2 C26 H26 . . . . 179.11 ?
C25 C24 C23 C22 . . . . -0.94 ?
C25 C24 C23 H23 . . . . 179.12 ?
H25 C25 N2 C26 . . . . -179.25 ?
H25 C25 N2 H2 . . . . 3.85 ?
H25 C25 C24 C23 . . . . -179.88 ?
H25 C25 C24 H24 . . . . -0.12 ?
C22 C26 N2 H2 . . . . 176.27 ?
C22 C23 C24 H24 . . . . 179.30 ?
C24 C25 N2 C26 . . . . 0.57 ?
C24 C25 N2 H2 . . . . -176.33 ?
C24 C23 C22 C21 . . . . 179.77 ?
C24 C23 C22 C26 . . . . 0.75 ?
H24 C24 C23 H23 . . . . -0.64 ?
C13 C12 O9 H9 . . . . 172.88 ?
C13 C12 C11 C10 . . . . -2.09 ?
C13 C14 C9 C10 . . . . -0.61 ?
C18 C19 N1 H14 . . . . 174.78 ?
H18 C18 C17 C16 . . . . -179.78 ?
H18 C18 C17 H17 . . . . 0.08 ?
C16 C20 N1 H14 . . . . -175.27 ?
C10 C11 O8 H8 . . . . 5.77 ?
C26 C22 C23 H23 . . . . -179.31 ?
H26 C26 N2 H2 . . . . -3.85 ?
H26 C26 C22 C21 . . . . 1.15 ?
H26 C26 C22 C23 . . . . -179.79 ?
C21 C22 C23 H23 . . . . -0.29 ?
C5 C6 O5 H5 . . . . 0.21 ?
C5 C4 O3 H3 . . . . 172.55 ?

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
C25 H25 O12 0.950 2.594 3.2161 123.42 1_454
O17 H17B O6 0.848 2.191 2.9801 154.69 1_454
N2 H2 O11 0.937 1.719 2.6551 177.48 1_454
N2 H2 O12 0.937 2.609 3.2127 122.66 1_454
N2 H2 C15 0.937 2.457 3.3064 150.83 1_454
O5 H5 O11 0.856 2.256 2.8940 131.39 1_465
C19 H19 O1 0.951 2.410 3.2792 151.81 1_544
C18 H18 O15 0.949 2.362 3.2448 154.57 1_544
C26 H26 O5 0.951 2.553 3.3665 143.74 1_544
O4 H4 O17 0.839 1.914 2.7490 173.15 1
O4 H4 O3 0.839 2.374 2.7314 106.28 1
C20 H20 O8 0.950 2.236 3.1572 162.98 1
O15 H15B O6 0.865 2.234 2.9476 139.79 1
O17 H17B O3 0.848 2.345 2.7423 109.09 1
O9 H9 O8 0.856 2.331 2.7226 108.22 1
O9 H9 O13 0.856 1.916 2.7336 159.34 1
O10 H10 O2 0.851 1.785 2.6334 173.99 1
O8 H8 O12 0.852 1.793 2.6374 170.74 1
N1 H14 O13 0.998 2.622 3.3099 126.10 1
N1 H14 O14 0.998 1.578 2.5741 175.68 1
N1 H14 C21 0.998 2.362 3.2920 154.68 1
O5 H5 O4 0.856 2.252 2.7174 114.19 1
O1 H1 O15 0.872 1.772 2.6402 173.78 1
O3 H3 O16 0.866 1.850 2.7018 167.36 1
O17 H17A O9 0.867 2.460 3.1798 140.79 2_566
O17 H17A O10 0.867 2.022 2.7938 147.77 2_566
O16 H16A O17 0.844 1.939 2.7831 178.71 2_566
C17 H17 O4 0.950 2.318 3.1616 147.76 1_645
O7 H7 O16 0.902 1.865 2.7515 166.89 1_656
O16 H16B O13 0.838 1.915 2.7518 175.23 2_666
O16 H16B C21 0.838 2.784 3.5524 153.09 2_666
O15 H15B O10 0.865 2.454 3.1114 133.32 2_667
O15 H15A O11 0.840 1.968 2.8070 175.98 2_767
O15 H15A C15 0.840 2.724 3.4781 150.24 2_767
####################################################################### 
# 
# 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_mo_ga5_infal_ht_2132021_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2169425'
loop_
_audit_author_name
_audit_author_address
'Dr. Maqsood Ahmed'
;Materials Chemistry Laboratory, Institute of Chemistry, The Islamia University of Bahawalpur,
Pakistan
;
_audit_update_record             
;
2022-05-16 deposited with the CCDC.	2022-12-22 downloaded from the CCDC.
;
_audit_creation_date             2022-05-15
_audit_creation_method           
;
FinalCif V89 by Daniel Kratzert, Freiburg 2022,
https://dkratzert.de/finalcif.html
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_sum            'C26 H28 N2 O17'
_chemical_formula_moiety         '2(C7 H6 O5), 2(C6 H5 N O2), 3(H2 O)'
_diffrn_source_power             0.05
_chemical_formula_weight         640.50
_chemical_melting_point          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All O(H) groups, All O(H,H) groups
2.a Free rotating group:
 O16(H16A,H16B), O15(H15A,H15B), O17(H17A,H17B)
2.b Aromatic/amide H refined with riding coordinates:
 N2(H2), N1(H1A), C26(H26), C14(H14), C20(H20), C10(H10A), C7(H7), C17(H17),
 C19(H19), C23(H23), C3(H3A), C25(H25), C24(H24), C18(H18)
2.c Idealised tetrahedral OH refined as rotating group:
 O9(H9), O4(H4), O1(H1), O7(H7A), O5(H5), O8(H8), O10(H10), O3(H3)
;
_olex2_submission_special_instructions 'No special instructions were received'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.819(3)
_cell_length_b                   11.875(4)
_cell_length_c                   12.418(4)
_cell_angle_alpha                92.958(9)
_cell_angle_beta                 116.097(10)
_cell_angle_gamma                114.336(10)
_cell_volume                     1367.1(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    310.00
_cell_measurement_reflns_used    258
_cell_measurement_theta_min      3.10
_cell_measurement_theta_max      19.07
_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_recrystallization_method ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.556
_exptl_crystal_F_000             668
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.18
_exptl_absorpt_coefficient_mu    0.133
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  0.5480
_exptl_absorpt_correction_T_max  0.7450
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0922 before and 0.0636 after correction.
The Ratio of minimum to maximum transmission is 0.7356.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_special_details           ?
_diffrn_ambient_temperature      310.00
_diffrn_ambient_environment      N~2~
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_measurement_ambient_temperature_device_make 'Oxford Cobra Cryo device'
_diffrn_radiation_probe          X-ray
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_diffrn_source_current           1.0
_diffrn_detector                 CPAD
_diffrn_detector_type            'Bruker PHOTON II'
_diffrn_detector_area_resol_mean 7.41
_diffrn_measurement_device       'Four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE dual wavelength Mo/Cu'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_measurement_specimen_support 'MiTeGen micromount'
_diffrn_reflns_number            7001
_diffrn_reflns_av_unetI/netI     0.2829
_diffrn_reflns_av_R_equivalents  0.2173
_diffrn_reflns_theta_min         2.314
_diffrn_reflns_theta_max         23.762
_diffrn_reflns_theta_full        23.762
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_standards_number         0
_diffrn_measured_fraction_theta_max 0.923
_diffrn_measured_fraction_theta_full 0.923
_diffrn_reflns_Laue_measured_fraction_max 0.923
_diffrn_reflns_Laue_measured_fraction_full 0.923
_diffrn_reflns_point_group_measured_fraction_max 0.923
_diffrn_reflns_point_group_measured_fraction_full 0.923
_reflns_number_total             3861
_reflns_number_gt                1269
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .
_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.
;
_computing_data_collection       ?
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0476P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         3861
_refine_ls_number_parameters     423
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2744
_refine_ls_R_factor_gt           0.1036
_refine_ls_wR_factor_ref         0.2485
_refine_ls_wR_factor_gt          0.1699
_refine_ls_goodness_of_fit_ref   0.955
_refine_ls_restrained_S_all      0.955
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.302
_refine_diff_density_min         -0.317
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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_
_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
O9 O 0.5176(7) 0.6503(8) 0.3525(6) 0.046(2) Uani 1 1 d . . . . .
H9 H 0.484788 0.671191 0.391163 0.070 Uiso 1 1 calc R U . . .
O4 O 0.9925(8) 0.1665(7) 0.3455(6) 0.049(2) Uani 1 1 d . . . . .
H4 H 1.044309 0.221741 0.413232 0.074 Uiso 1 1 calc R U . . .
O6 O 0.1344(7) 0.4048(8) -0.2376(7) 0.049(2) Uani 1 1 d . . . . .
O1 O 0.4511(8) 0.1683(7) -0.0884(6) 0.048(2) Uani 1 1 d . . . . .
H1 H 0.391053 0.190432 -0.127566 0.071 Uiso 1 1 calc R U . . .
O7 O 0.0167(8) 0.4947(8) -0.2016(6) 0.051(2) Uani 1 1 d . . . . .
H7A H 0.003160 0.515950 -0.266119 0.076 Uiso 1 1 calc R U . . .
O11 O -0.0012(8) 0.9067(7) 0.1695(6) 0.051(2) Uani 1 1 d . . . . .
O2 O 0.4748(7) 0.2849(7) 0.0741(7) 0.053(2) Uani 1 1 d . . . . .
O16 O 0.8115(8) 0.4233(9) 0.5490(7) 0.052(2) Uani 1 1 d G . . . .
H16A H 0.824001 0.487312 0.519095 0.077 Uiso 1 1 d G U . . .
H16B H 0.720711 0.379445 0.516685 0.077 Uiso 1 1 d G U . . .
O12 O 0.1182(8) 0.8012(7) 0.1732(6) 0.052(2) Uani 1 1 d . . . . .
O5 O 0.8403(8) 0.0465(8) 0.0963(6) 0.051(2) Uani 1 1 d . . . . .
H5 H 0.901954 0.036443 0.153218 0.076 Uiso 1 1 calc R U . . .
O8 O 0.3078(8) 0.7187(8) 0.2575(6) 0.058(3) Uani 1 1 d . . . . .
H8 H 0.244185 0.737334 0.219724 0.086 Uiso 1 1 calc R U . . .
O10 O 0.5449(8) 0.5074(7) 0.2078(7) 0.056(2) Uani 1 1 d . . . . .
H10 H 0.525391 0.438580 0.167453 0.084 Uiso 1 1 calc R U . . .
O3 O 0.9122(8) 0.3075(8) 0.4468(7) 0.058(2) Uani 1 1 d . . . . .
H3 H 0.877484 0.346333 0.466358 0.087 Uiso 1 1 calc R U . . .
O15 O 0.2285(9) 0.2056(9) -0.2201(8) 0.055(2) Uani 1 1 d G . . . .
H15A H 0.263988 0.286695 -0.208243 0.083 Uiso 1 1 d G U . . .
H15B H 0.161093 0.184438 -0.203716 0.083 Uiso 1 1 d G U . . .
O14 O 0.5653(8) 0.8969(9) 0.7008(7) 0.066(3) Uani 1 1 d . . . . .
O13 O 0.4770(8) 0.7374(8) 0.5356(7) 0.065(3) Uani 1 1 d . . . . .
O17 O 1.2008(9) 0.3739(10) 0.5565(6) 0.068(3) Uani 1 1 d G . . . .
H17A H 1.159740 0.385855 0.594064 0.102 Uiso 1 1 d G U . . .
H17B H 1.290311 0.418317 0.609672 0.102 Uiso 1 1 d G U . . .
N2 N 0.8636(9) 0.7998(9) 0.9260(8) 0.044(3) Uani 1 1 d . . . . .
H2 H 0.914009 0.837242 1.005107 0.053 Uiso 1 1 calc R U . . .
N1 N 0.3653(9) 0.9460(9) 0.5632(8) 0.043(3) Uani 1 1 d . . . . .
H1A H 0.433178 0.928453 0.605222 0.051 Uiso 1 1 calc R U . . .
C9 C 0.2215(10) 0.5137(10) -0.0279(9) 0.032(3) Uani 1 1 d . . . . .
C4 C 0.8328(11) 0.2520(11) 0.3190(10) 0.037(3) Uani 1 1 d . . . . .
C26 C 0.7635(10) 0.8299(11) 0.8531(9) 0.039(3) Uani 1 1 d . . . . .
H26 H 0.750953 0.891895 0.887844 0.047 Uiso 1 1 calc R U . . .
C12 C 0.4197(11) 0.6078(10) 0.2273(10) 0.037(3) Uani 1 1 d . . . . .
C14 C 0.3353(10) 0.4846(10) 0.0219(9) 0.037(3) Uani 1 1 d . . . . .
H14 H 0.346095 0.435435 -0.029776 0.044 Uiso 1 1 calc R U . . .
C20 C 0.2890(10) 0.8992(10) 0.4394(9) 0.038(3) Uani 1 1 d . . . . .
H20 H 0.310463 0.848587 0.400251 0.046 Uiso 1 1 calc R U . . .
C10 C 0.2102(11) 0.5915(10) 0.0477(10) 0.035(3) Uani 1 1 d . . . . .
H10A H 0.136523 0.612435 0.013515 0.042 Uiso 1 1 calc R U . . .
C11 C 0.3079(11) 0.6387(11) 0.1744(10) 0.041(3) Uani 1 1 d . . . . .
C2 C 0.6403(11) 0.2064(10) 0.1127(10) 0.038(3) Uani 1 1 d . . . . .
C5 C 0.8754(11) 0.1827(11) 0.2727(10) 0.037(3) Uani 1 1 d . . . . .
C6 C 0.8026(12) 0.1231(11) 0.1463(11) 0.041(3) Uani 1 1 d . . . . .
C15 C 0.0949(12) 0.8736(11) 0.2283(11) 0.048(3) Uani 1 1 d . . . . .
C16 C 0.1789(10) 0.9239(11) 0.3677(9) 0.039(3) Uani 1 1 d . . . . .
C21 C 0.5629(11) 0.8033(12) 0.6472(10) 0.039(3) Uani 1 1 d . . . . .
C13 C 0.4305(10) 0.5308(11) 0.1496(9) 0.039(3) Uani 1 1 d . . . . .
C22 C 0.6793(10) 0.7694(11) 0.7269(10) 0.038(3) Uani 1 1 d . . . . .
C7 C 0.6822(10) 0.1324(9) 0.0640(9) 0.035(3) Uani 1 1 d . . . . .
H7 H 0.631241 0.090515 -0.021063 0.041 Uiso 1 1 calc R U . . .
C17 C 0.1509(12) 0.9982(11) 0.4306(10) 0.047(3) Uani 1 1 d . . . . .
H17 H 0.077177 1.016680 0.384840 0.056 Uiso 1 1 calc R U . . .
C19 C 0.3394(11) 1.0198(11) 0.6244(10) 0.046(3) Uani 1 1 d . . . . .
H19 H 0.396194 1.053326 0.710916 0.056 Uiso 1 1 calc R U . . .
C8 C 0.1214(11) 0.4641(11) -0.1646(11) 0.041(3) Uani 1 1 d . . . . .
C23 C 0.7016(11) 0.6793(11) 0.6776(10) 0.043(3) Uani 1 1 d . . . . .
H23 H 0.645753 0.637140 0.592388 0.052 Uiso 1 1 calc R U . . .
C1 C 0.5148(12) 0.2230(12) 0.0315(11) 0.047(3) Uani 1 1 d . . . . .
C3 C 0.7141(11) 0.2642(11) 0.2394(10) 0.048(3) Uani 1 1 d . . . . .
H3A H 0.684357 0.311464 0.271770 0.057 Uiso 1 1 calc R U . . .
C25 C 0.8881(12) 0.7130(12) 0.8797(11) 0.053(4) Uani 1 1 d . . . . .
H25 H 0.959713 0.695193 0.932568 0.064 Uiso 1 1 calc R U . . .
C24 C 0.8081(11) 0.6518(12) 0.7559(11) 0.053(4) Uani 1 1 d . . . . .
H24 H 0.824229 0.591462 0.723154 0.063 Uiso 1 1 calc R U . . .
C18 C 0.2285(12) 1.0461(12) 0.5591(10) 0.054(4) Uani 1 1 d . . . . .
H18 H 0.206847 1.094562 0.600288 0.065 Uiso 1 1 calc R U . . .


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
O9 H9 0.8200 . ?
O9 C12 1.366(10) . ?
O4 H4 0.8200 . ?
O4 C5 1.381(10) . ?
O6 C8 1.220(12) . ?
O1 H1 0.8200 . ?
O1 C1 1.310(12) . ?
O7 H7A 0.8200 . ?
O7 C8 1.328(11) . ?
O11 C15 1.283(11) . ?
O2 C1 1.229(12) . ?
O16 H16A 0.8503 . ?
O16 H16B 0.8500 . ?
O12 C15 1.258(13) . ?
O5 H5 0.8200 . ?
O5 C6 1.388(11) . ?
O8 H8 0.8200 . ?
O8 C11 1.366(12) . ?
O10 H10 0.8200 . ?
O10 C13 1.378(10) . ?
O3 H3 0.8200 . ?
O3 C4 1.380(11) . ?
O15 H15A 0.8500 . ?
O15 H15B 0.8499 . ?
O14 C21 1.250(12) . ?
O13 C21 1.249(12) . ?
O17 H17A 0.8500 . ?
O17 H17B 0.8499 . ?
N2 H2 0.8600 . ?
N2 C26 1.336(10) . ?
N2 C25 1.345(13) . ?
N1 H1A 0.8600 . ?
N1 C20 1.329(11) . ?
N1 C19 1.341(12) . ?
C9 C14 1.408(11) . ?
C9 C10 1.370(13) . ?
C9 C8 1.478(13) . ?
C4 C5 1.345(13) . ?
C4 C3 1.388(12) . ?
C26 H26 0.9300 . ?
C26 C22 1.373(13) . ?
C12 C11 1.405(12) . ?
C12 C13 1.378(13) . ?
C14 H14 0.9300 . ?
C14 C13 1.383(12) . ?
C20 H20 0.9300 . ?
C20 C16 1.377(11) . ?
C10 H10A 0.9300 . ?
C10 C11 1.379(13) . ?
C2 C7 1.397(13) . ?
C2 C1 1.483(13) . ?
C2 C3 1.376(13) . ?
C5 C6 1.378(13) . ?
C6 C7 1.394(12) . ?
C15 C16 1.494(14) . ?
C16 C17 1.376(14) . ?
C21 C22 1.527(12) . ?
C22 C23 1.377(14) . ?
C7 H7 0.9300 . ?
C17 H17 0.9300 . ?
C17 C18 1.378(13) . ?
C19 H19 0.9300 . ?
C19 C18 1.379(13) . ?
C23 H23 0.9300 . ?
C23 C24 1.390(13) . ?
C3 H3A 0.9300 . ?
C25 H25 0.9300 . ?
C25 C24 1.351(14) . ?
C24 H24 0.9300 . ?
C18 H18 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
C12 O9 H9 109.5 . . ?
C5 O4 H4 109.5 . . ?
C1 O1 H1 109.5 . . ?
C8 O7 H7A 109.5 . . ?
H16A O16 H16B 104.5 . . ?
C6 O5 H5 109.5 . . ?
C11 O8 H8 109.5 . . ?
C13 O10 H10 109.5 . . ?
C4 O3 H3 109.5 . . ?
H15A O15 H15B 104.5 . . ?
H17A O17 H17B 104.5 . . ?
C26 N2 H2 118.9 . . ?
C26 N2 C25 122.1(10) . . ?
C25 N2 H2 118.9 . . ?
C20 N1 H1A 119.1 . . ?
C20 N1 C19 121.8(9) . . ?
C19 N1 H1A 119.1 . . ?
C14 C9 C8 117.7(10) . . ?
C10 C9 C14 120.5(10) . . ?
C10 C9 C8 121.7(9) . . ?
O3 C4 C3 123.5(10) . . ?
C5 C4 O3 116.5(9) . . ?
C5 C4 C3 120.1(10) . . ?
N2 C26 H26 119.9 . . ?
N2 C26 C22 120.1(10) . . ?
C22 C26 H26 119.9 . . ?
O9 C12 C11 122.8(9) . . ?
O9 C12 C13 118.6(9) . . ?
C13 C12 C11 118.6(10) . . ?
C9 C14 H14 120.8 . . ?
C13 C14 C9 118.5(10) . . ?
C13 C14 H14 120.8 . . ?
N1 C20 H20 119.3 . . ?
N1 C20 C16 121.4(10) . . ?
C16 C20 H20 119.3 . . ?
C9 C10 H10A 120.0 . . ?
C9 C10 C11 120.1(9) . . ?
C11 C10 H10A 120.0 . . ?
O8 C11 C12 114.7(9) . . ?
O8 C11 C10 124.8(9) . . ?
C10 C11 C12 120.5(10) . . ?
C7 C2 C1 121.7(10) . . ?
C3 C2 C7 120.1(9) . . ?
C3 C2 C1 118.2(10) . . ?
C4 C5 O4 123.6(10) . . ?
C4 C5 C6 120.8(10) . . ?
C6 C5 O4 115.6(10) . . ?
O5 C6 C7 117.2(10) . . ?
C5 C6 O5 122.2(9) . . ?
C5 C6 C7 120.5(10) . . ?
O11 C15 C16 116.9(11) . . ?
O12 C15 O11 122.6(11) . . ?
O12 C15 C16 120.5(9) . . ?
C20 C16 C15 121.5(10) . . ?
C17 C16 C20 116.8(10) . . ?
C17 C16 C15 121.7(10) . . ?
O14 C21 C22 115.9(10) . . ?
O13 C21 O14 126.4(10) . . ?
O13 C21 C22 117.7(11) . . ?
O10 C13 C12 115.2(9) . . ?
O10 C13 C14 123.1(10) . . ?
C12 C13 C14 121.7(9) . . ?
C26 C22 C21 118.6(11) . . ?
C26 C22 C23 118.7(10) . . ?
C23 C22 C21 122.7(10) . . ?
C2 C7 H7 120.9 . . ?
C6 C7 C2 118.2(10) . . ?
C6 C7 H7 120.9 . . ?
C16 C17 H17 118.9 . . ?
C16 C17 C18 122.2(10) . . ?
C18 C17 H17 118.9 . . ?
N1 C19 H19 120.0 . . ?
N1 C19 C18 120.0(10) . . ?
C18 C19 H19 120.0 . . ?
O6 C8 O7 122.7(10) . . ?
O6 C8 C9 124.4(9) . . ?
O7 C8 C9 112.9(10) . . ?
C22 C23 H23 120.2 . . ?
C22 C23 C24 119.7(11) . . ?
C24 C23 H23 120.2 . . ?
O1 C1 C2 115.3(11) . . ?
O2 C1 O1 122.6(10) . . ?
O2 C1 C2 122.1(11) . . ?
C4 C3 H3A 119.9 . . ?
C2 C3 C4 120.2(11) . . ?
C2 C3 H3A 119.9 . . ?
N2 C25 H25 120.2 . . ?
N2 C25 C24 119.6(10) . . ?
C24 C25 H25 120.2 . . ?
C23 C24 H24 120.1 . . ?
C25 C24 C23 119.7(12) . . ?
C25 C24 H24 120.1 . . ?
C17 C18 C19 117.7(11) . . ?
C17 C18 H18 121.1 . . ?
C19 C18 H18 121.1 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O9 C12 C11 O8 2.3(16) . . . . ?
O9 C12 C11 C10 -178.8(10) . . . . ?
O9 C12 C13 O10 -1.9(16) . . . . ?
O9 C12 C13 C14 -179.9(10) . . . . ?
O4 C5 C6 O5 3.1(16) . . . . ?
O4 C5 C6 C7 179.7(10) . . . . ?
O11 C15 C16 C20 -176.9(11) . . . . ?
O11 C15 C16 C17 2.4(17) . . . . ?
O12 C15 C16 C20 3.7(18) . . . . ?
O12 C15 C16 C17 -176.9(12) . . . . ?
O5 C6 C7 C2 178.5(10) . . . . ?
O3 C4 C5 O4 -0.7(17) . . . . ?
O3 C4 C5 C6 179.7(10) . . . . ?
O3 C4 C3 C2 179.7(11) . . . . ?
O14 C21 C22 C26 9.1(16) . . . . ?
O14 C21 C22 C23 -172.0(11) . . . . ?
O13 C21 C22 C26 -172.2(11) . . . . ?
O13 C21 C22 C23 6.8(17) . . . . ?
N2 C26 C22 C21 178.1(10) . . . . ?
N2 C26 C22 C23 -0.9(17) . . . . ?
N2 C25 C24 C23 0.2(18) . . . . ?
N1 C20 C16 C15 178.8(10) . . . . ?
N1 C20 C16 C17 -0.6(17) . . . . ?
N1 C19 C18 C17 -2.4(18) . . . . ?
C9 C14 C13 O10 179.7(10) . . . . ?
C9 C14 C13 C12 -2.5(16) . . . . ?
C9 C10 C11 O8 178.7(11) . . . . ?
C9 C10 C11 C12 0.0(17) . . . . ?
C4 C5 C6 O5 -177.3(10) . . . . ?
C4 C5 C6 C7 -0.6(18) . . . . ?
C26 N2 C25 C24 -1.2(18) . . . . ?
C26 C22 C23 C24 0.0(17) . . . . ?
C14 C9 C10 C11 -2.1(16) . . . . ?
C14 C9 C8 O6 -3.5(17) . . . . ?
C14 C9 C8 O7 178.8(10) . . . . ?
C20 N1 C19 C18 1.8(18) . . . . ?
C20 C16 C17 C18 0.0(18) . . . . ?
C10 C9 C14 C13 3.3(16) . . . . ?
C10 C9 C8 O6 172.8(11) . . . . ?
C10 C9 C8 O7 -4.9(15) . . . . ?
C11 C12 C13 O10 178.4(10) . . . . ?
C11 C12 C13 C14 0.5(17) . . . . ?
C5 C4 C3 C2 -0.6(17) . . . . ?
C5 C6 C7 C2 1.7(16) . . . . ?
C15 C16 C17 C18 -179.4(11) . . . . ?
C16 C17 C18 C19 1.5(18) . . . . ?
C21 C22 C23 C24 -179.0(10) . . . . ?
C13 C12 C11 O8 -178.1(11) . . . . ?
C13 C12 C11 C10 0.8(17) . . . . ?
C22 C23 C24 C25 0.4(18) . . . . ?
C7 C2 C1 O1 -2.8(16) . . . . ?
C7 C2 C1 O2 177.9(11) . . . . ?
C7 C2 C3 C4 1.7(17) . . . . ?
C19 N1 C20 C16 -0.3(17) . . . . ?
C8 C9 C14 C13 179.7(10) . . . . ?
C8 C9 C10 C11 -178.3(10) . . . . ?
C1 C2 C7 C6 179.1(10) . . . . ?
C1 C2 C3 C4 -179.6(10) . . . . ?
C3 C4 C5 O4 179.7(10) . . . . ?
C3 C4 C5 C6 0.1(18) . . . . ?
C3 C2 C7 C6 -2.2(17) . . . . ?
C3 C2 C1 O1 178.5(11) . . . . ?
C3 C2 C1 O2 -0.8(17) . . . . ?
C25 N2 C26 C22 1.5(17) . . . . ?

_vrf_PLAT029_mo_ga5_infal_ht_2132021_0m_a 
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.923 Why?  
RESPONSE: The data was collected as part of in situ variable temperature 
experiment using a 'fast scan'. The purpose was to get sufficient reflections 
to be able to solve the structure.
;
# end Validation Reply Form
####################################################################### 
# 
# 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_Theoretical
_database_code_depnum_ccdc_archive 'CCDC 2169473'
loop_
_audit_author_name
_audit_author_address
'Dr. Maqsood Ahmed'
;Materials Chemistry Laboratory, Institute of Chemistry, The Islamia University of Bahawalpur,
Pakistan
;
_audit_update_record             
;
2022-05-16 deposited with the CCDC.	2022-12-22 downloaded from the CCDC.
;
_audit_creation_method           'MoPro v21.01             '
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C26 H28 N2 O17'
_chemical_formula_sum            'C26 H28 N2 O17'
_chemical_formula_weight         640.479
_chemical_absolute_configuration .

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M_alt 'P -1'
_symmetry_space_group_name_Hall  '-P 1'

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0000 0.0000
'Clementi & Roetti 1974. Atomic Data & Nuclear Data Tables. 14, 177'
H H 0.0000 0.0000
'Clementi & Roetti 1974. Atomic Data & Nuclear Data Tables. 14, 177'
N N 0.0000 0.0000
'Clementi & Roetti 1974. Atomic Data & Nuclear Data Tables. 14, 177'
O O 0.0000 0.0000
'Clementi & Roetti 1974. Atomic Data & Nuclear Data Tables. 14, 177'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
_cell_length_a                   11.7567(3)
_cell_length_b                   11.7617(3)
_cell_length_c                   12.4158(3)
_cell_angle_alpha                92.673
_cell_angle_beta                 115.8370
_cell_angle_gamma                115.5560
_cell_volume                     1334.57(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    ?
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?
_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.594
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             668
_exptl_absorpt_process_details   ?
_exptl_absorpt_coefficient_mu    ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_special_details           
;
?
;
_diffrn_ambient_temperature      ?
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_reflns_Friedel_coverage         ?
_reflns_Friedel_fraction_full    ?
_reflns_Friedel_fraction_max     ?
_diffrn_radiation_monochromator  ?
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            34626
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_sigmaI/netI    0.09554
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         2.07
_diffrn_reflns_theta_max         55.77
_reflns_number_total             34626
_reflns_number_gt                25821
_reflns_threshold_expression     'I > 2 σ(I)'
_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'MoPro (J. Appl. Cryst. 2005, 38, 38-54)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 Refinement of F¹ against reflections.
 The threshold expression of F² > 2sigma(F²) is
 used for calculating R-factors(gt) and is not
 relevant to the choice of reflections for refinement.
 R-factors based on F² are statistically about twice
 as large as those based on F, and R-factors based on
 ALL data will be even larger.
;
_refine_ls_structure_factor_coef F
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     'calc w =1/[0.0018*σ²(Fo²)+0.0003*Yo²]'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    constr
# refall refxyz hetero heteroxyz constr 

_refine_ls_extinction_method     none
_refine_ls_abs_structure_Flack   ?
_refine_ls_abs_structure_Rogers  ?
###  Notice MoPro refines Rogers parameter (Eta f" multiplier)

_refine_ls_number_reflns         34626
_refine_ls_number_parameters     29
_refine_ls_number_restraints     0
# R_factor is R(F)  &  wR_factor is wR2(I) 
## Refinement was performed using a cutoff  I/sigmaI >    0.00
## R_factor_gt is computed  for  I/sigmaI > 2
_refine_ls_R_factor_all          0.0063
_refine_ls_R_factor_gt           0.0054
_refine_ls_wR_factor_ref         0.0206
_refine_ls_wR_factor_gt          0.0166
_refine_ls_goodness_of_fit_ref   0.997
# GOF(F) computed assuming  all parameters refined:    1200
_refine_ls_restrained_S_all      0.000
_refine_ls_shift/su_max          -0.074
_refine_ls_shift/su_mean         -0.009

_diffrn_measured_fraction_theta_max 0.978
_diffrn_reflns_theta_full        55.05
_diffrn_measured_fraction_theta_full 0.983
_refine_diff_density_max         0.23
_refine_diff_density_min         -0.25
_refine_diff_density_rms         ?


loop_
_atom_site_type_symbol
_atom_site_label
_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_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_disorder_assembly
_atom_site_disorder_group
O O7 0.98246 0.50426 1.20209 0. Uani 1 d . . . .
O O11 1.00170 0.09487 0.82840 0. Uani 1 d . . . .
O O1 0.54711 0.82897 1.08791 0. Uani 1 d . . . .
O O16 0.18888 0.57723 0.45047 0. Uani 1 d . . . .
O O6 0.86522 0.59532 1.23896 0. Uani 1 d . . . .
O O9 0.48226 0.35110 0.64648 0. Uani 1 d . . . .
O O2 0.52871 0.71852 0.92518 0. Uani 1 d . . . .
O O10 0.45050 0.48947 0.79292 0. Uani 1 d . . . .
O O4 0.00946 0.83626 0.65237 0. Uani 1 d . . . .
H H4 -0.05911 0.76383 0.57257 0. Uani 1 d R U . .
O O5 0.15927 0.95322 0.90259 0. Uani 1 d . . . .
O O12 0.88374 0.20159 0.82571 0. Uani 1 d . . . .
O O8 0.69386 0.28425 0.74050 0. Uani 1 d . . . .
O O17 -0.19837 0.62393 0.44311 0. Uani 1 d . . . .
O O3 0.09070 0.69522 0.55115 0. Uani 1 d . . . .
O O15 0.76647 0.78920 1.21854 0. Uani 1 d . . . .
O O13 0.51932 0.25817 0.46543 0. Uani 1 d . . . .
O O14 0.43040 0.10031 0.29603 0. Uani 1 d . . . .
N N2 0.13520 0.20005 0.07331 0. Uani 1 d . . . .
N N1 0.63143 0.05076 0.43471 0. Uani 1 d . . . .
C C2 0.36004 0.79397 0.88611 0. Uani 1 d . . . .
C C9 0.77613 0.48618 1.02831 0. Uani 1 d . . . .
C C14 0.66297 0.51498 0.97764 0. Uani 1 d . . . .
H H14A 0.64957 0.57281 1.03624 0. Uani 1 d R U . .
C C12 0.57875 0.39164 0.77080 0. Uani 1 d . . . .
C C6 0.19891 0.87920 0.85500 0. Uani 1 d . . . .
C C11 0.69053 0.36082 0.82262 0. Uani 1 d . . . .
C C19 0.65999 -0.02066 0.37354 0. Uani 1 d . . . .
H H19 0.59078 -0.05502 0.27295 0. Uani 1 d R U . .
C C3 0.28672 0.73546 0.75727 0. Uani 1 d . . . .
H H3A 0.32388 0.68317 0.71999 0. Uani 1 d R U . .
C C20 0.70789 0.09958 0.55956 0. Uani 1 d . . . .
H H20 0.67389 0.15498 0.59740 0. Uani 1 d R U . .
C C4 0.16786 0.74739 0.67735 0. Uani 1 d . . . .
C C7 0.31651 0.86584 0.93573 0. Uani 1 d . . . .
H H7A 0.37214 0.91108 1.03498 0. Uani 1 d R U . .
C C8 0.87720 0.53440 1.16549 0. Uani 1 d . . . .
C C15 0.90685 0.12930 0.77183 0. Uani 1 d . . . .
C C25 0.11046 0.28668 0.12024 0. Uani 1 d . . . .
H H25 0.02703 0.30274 0.05237 0. Uani 1 d R U . .
C C22 0.31899 0.22860 0.27371 0. Uani 1 d . . . .
C C24 0.19070 0.34844 0.24723 0. Uani 1 d . . . .
H H24 0.16954 0.41803 0.28272 0. Uani 1 d R U . .
C C13 0.56527 0.46779 0.84937 0. Uani 1 d . . . .
C C18 0.77219 -0.04578 0.43939 0. Uani 1 d . . . .
H H18 0.79349 -0.10352 0.38852 0. Uani 1 d R U . .
C C16 0.82111 0.07705 0.63109 0. Uani 1 d . . . .
C C10 0.78999 0.40921 0.95055 0. Uani 1 d . . . .
H H10A 0.87534 0.38464 0.98755 0. Uani 1 d R U . .
C C1 0.48460 0.77672 0.96684 0. Uani 1 d . . . .
C C26 0.23497 0.16910 0.14537 0. Uani 1 d . . . .
H H26 0.24593 0.09798 0.09874 0. Uani 1 d R U . .
C C21 0.43205 0.19367 0.35201 0. Uani 1 d . . . .
C C5 0.12281 0.81873 0.72621 0. Uani 1 d . . . .
C C23 0.29687 0.31978 0.32478 0. Uani 1 d . . . .
H H23 0.36341 0.36767 0.42440 0. Uani 1 d R U . .
C C17 0.85304 0.00376 0.56911 0. Uani 1 d . . . .
H H17 0.94040 -0.01519 0.62298 0. Uani 1 d R U . .
H H15A 0.84521 0.82736 1.19848 0. Uani 1 d R U . .
H H15B 0.75041 0.70052 1.21899 0. Uani 1 d R U . .
H H17B -0.15017 0.62495 0.39519 0. Uani 1 d R U . .
H H17A -0.29721 0.60191 0.37848 0. Uani 1 d R U . .
H H16A 0.19303 0.50421 0.48621 0. Uani 1 d R U . .
H H16B 0.29225 0.63707 0.47420 0. Uani 1 d R U . .
H H7 1.04757 0.53902 1.29473 0. Uani 1 d R U . .
H H9 0.50974 0.30920 0.59824 0. Uani 1 d R U . .
H H10 0.47237 0.57172 0.84449 0. Uani 1 d R U . .
H H8 0.77260 0.26205 0.78462 0. Uani 1 d R U . .
H H14 0.54658 0.07345 0.38026 0. Uani 1 d R U . .
H H5 0.07863 0.95619 0.83354 0. Uani 1 d R U . .
H H1 0.62918 0.80863 1.13095 0. Uani 1 d R U . .
H H3 0.13662 0.65420 0.52497 0. Uani 1 d R U . .
H H2 0.07851 0.15960 -0.02165 0. Uani 1 d R U . .


_geom_special_details            
;                                    
;

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
O7 C8 1.32926 . ?
O7 H7 0.99744 . ?
O11 C15 1.27839 . ?
O1 C1 1.31862 . ?
O1 H1 1.01753 . ?
O16 H16B 0.99483 . ?
O16 H16A 0.99484 . ?
O6 C8 1.22614 . ?
O9 C12 1.35464 . ?
O9 H9 0.99231 . ?
O2 C1 1.22967 . ?
O10 C13 1.36605 . ?
O10 H10 0.99802 . ?
O4 C5 1.35958 . ?
O4 H4 0.99487 . ?
O5 C6 1.36610 . ?
O5 H5 0.97875 . ?
O12 C15 1.24465 . ?
O8 C11 1.35336 . ?
O8 H8 1.00250 . ?
O17 H17B 0.98168 . ?
O17 H17A 0.98458 . ?
O3 C4 1.35857 . ?
O3 H3 0.99641 . ?
O15 H15B 0.97728 . ?
O15 H15A 0.98666 . ?
O13 C21 1.25726 . ?
O14 C21 1.26017 . ?
N2 C26 1.33897 . ?
N2 C25 1.34552 . ?
N2 H2 1.02455 . ?
N1 C20 1.34077 . ?
N1 C19 1.34215 . ?
N1 H14 1.08722 . ?
C2 C1 1.47859 . ?
C2 C7 1.39838 . ?
C2 C3 1.39961 . ?
C9 C8 1.48286 . ?
C9 C14 1.39987 . ?
C9 C10 1.40050 . ?
C14 C13 1.39170 . ?
C14 H14A 1.07838 . ?
C12 C13 1.39811 . ?
C12 C11 1.40293 . ?
C6 C5 1.40042 . ?
C6 C7 1.39114 . ?
C11 C10 1.39171 . ?
C19 C18 1.38364 . ?
C19 H19 1.08099 . ?
C3 C4 1.38942 . ?
C3 H3A 1.07941 . ?
C20 C16 1.38811 . ?
C20 H20 1.07931 . ?
C4 C5 1.40322 . ?
C7 H7A 1.07964 . ?
C15 C16 1.50903 . ?
C25 C24 1.38165 . ?
C25 H25 1.07788 . ?
C22 C21 1.50420 . ?
C22 C26 1.39002 . ?
C22 C23 1.39316 . ?
C24 C23 1.39445 . ?
C24 H24 1.07865 . ?
C18 C17 1.39186 . ?
C18 H18 1.08048 . ?
C16 C17 1.39473 . ?
C10 H10A 1.07806 . ?
C26 H26 1.07912 . ?
C23 H23 1.08186 . ?
C17 H17 1.07913 . ?

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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C8 O7 H7 110.409 . . . ?
C1 O1 H1 106.609 . . . ?
H16B O16 H16A 103.027 . . . ?
C12 O9 H9 111.409 . . . ?
C13 O10 H10 109.936 . . . ?
C5 O4 H4 110.088 . . . ?
C6 O5 H5 108.878 . . . ?
C11 O8 H8 111.154 . . . ?
H17B O17 H17A 103.444 . . . ?
C4 O3 H3 110.100 . . . ?
H15B O15 H15A 103.568 . . . ?
C26 N2 C25 122.540 . . . ?
C26 N2 H2 118.987 . . . ?
C25 N2 H2 118.415 . . . ?
C20 N1 C19 122.372 . . . ?
C20 N1 H14 119.157 . . . ?
C19 N1 H14 118.403 . . . ?
C1 C2 C7 121.668 . . . ?
C1 C2 C3 117.397 . . . ?
C7 C2 C3 120.934 . . . ?
C8 C9 C14 118.967 . . . ?
C8 C9 C10 120.805 . . . ?
C14 C9 C10 120.193 . . . ?
C13 C14 C9 119.586 . . . ?
C13 C14 H14A 119.183 . . . ?
C9 C14 H14A 121.230 . . . ?
O9 C12 C13 117.871 . . . ?
O9 C12 C11 122.738 . . . ?
C13 C12 C11 119.390 . . . ?
O5 C6 C5 120.253 . . . ?
O5 C6 C7 119.252 . . . ?
C5 C6 C7 120.492 . . . ?
O8 C11 C12 115.637 . . . ?
O8 C11 C10 124.073 . . . ?
C12 C11 C10 120.287 . . . ?
N1 C19 C18 120.031 . . . ?
N1 C19 H19 115.678 . . . ?
C18 C19 H19 124.291 . . . ?
C4 C3 C2 119.731 . . . ?
C4 C3 H3A 120.136 . . . ?
C2 C3 H3A 120.119 . . . ?
N1 C20 C16 120.419 . . . ?
N1 C20 H20 115.182 . . . ?
C16 C20 H20 124.397 . . . ?
O3 C4 C5 116.145 . . . ?
O3 C4 C3 124.046 . . . ?
C5 C4 C3 119.801 . . . ?
C6 C7 C2 119.046 . . . ?
C6 C7 H7A 119.456 . . . ?
C2 C7 H7A 121.497 . . . ?
O7 C8 O6 122.765 . . . ?
O7 C8 C9 113.453 . . . ?
O6 C8 C9 123.779 . . . ?
O12 C15 O11 124.061 . . . ?
O12 C15 C16 120.192 . . . ?
O11 C15 C16 115.746 . . . ?
N2 C25 C24 119.894 . . . ?
N2 C25 H25 115.246 . . . ?
C24 C25 H25 124.858 . . . ?
C21 C22 C26 118.750 . . . ?
C21 C22 C23 122.452 . . . ?
C26 C22 C23 118.790 . . . ?
C25 C24 C23 119.050 . . . ?
C25 C24 H24 118.629 . . . ?
C23 C24 H24 122.319 . . . ?
O10 C13 C12 116.100 . . . ?
O10 C13 C14 123.207 . . . ?
C12 C13 C14 120.678 . . . ?
C19 C18 C17 118.661 . . . ?
C19 C18 H18 118.966 . . . ?
C17 C18 H18 122.371 . . . ?
C15 C16 C20 121.211 . . . ?
C15 C16 C17 120.753 . . . ?
C20 C16 C17 118.035 . . . ?
C11 C10 C9 119.836 . . . ?
C11 C10 H10A 118.610 . . . ?
C9 C10 H10A 121.546 . . . ?
O1 C1 O2 121.566 . . . ?
O1 C1 C2 115.503 . . . ?
O2 C1 C2 122.929 . . . ?
N2 C26 C22 119.937 . . . ?
N2 C26 H26 116.823 . . . ?
C22 C26 H26 123.238 . . . ?
O13 C21 O14 125.492 . . . ?
O13 C21 C22 118.768 . . . ?
O14 C21 C22 115.740 . . . ?
O4 C5 C6 117.570 . . . ?
O4 C5 C4 122.420 . . . ?
C6 C5 C4 119.967 . . . ?
C22 C23 C24 119.780 . . . ?
C22 C23 H23 119.041 . . . ?
C24 C23 H23 121.178 . . . ?
C16 C17 C18 120.478 . . . ?
C16 C17 H17 119.230 . . . ?
C18 C17 H17 120.287 . . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
O7 C8 C9 C14 . . . . -178.16 ?
O7 C8 C9 C10 . . . . 3.99 ?
O11 C15 C16 C20 . . . . 175.33 ?
O11 C15 C16 C17 . . . . -4.27 ?
O1 C1 C2 C7 . . . . 2.57 ?
O1 C1 C2 C3 . . . . -177.48 ?
O6 C8 O7 H7 . . . . -0.76 ?
O6 C8 C9 C14 . . . . 2.38 ?
O6 C8 C9 C10 . . . . -175.47 ?
O9 C12 C13 O10 . . . . 2.78 ?
O9 C12 C13 C14 . . . . -178.55 ?
O9 C12 C11 O8 . . . . -1.77 ?
O9 C12 C11 C10 . . . . 177.60 ?
O2 C1 O1 H1 . . . . -1.00 ?
O2 C1 C2 C7 . . . . -177.01 ?
O2 C1 C2 C3 . . . . 2.95 ?
O10 C13 C12 C11 . . . . -177.51 ?
O10 C13 C14 C9 . . . . 178.78 ?
O10 C13 C14 H14A . . . . -0.92 ?
O4 C5 C6 O5 . . . . -0.33 ?
O4 C5 C6 C7 . . . . -179.63 ?
O4 C5 C4 O3 . . . . -0.55 ?
O4 C5 C4 C3 . . . . 178.46 ?
H4 O4 C5 C6 . . . . -157.20 ?
H4 O4 C5 C4 . . . . 25.19 ?
O5 C6 C5 C4 . . . . 177.35 ?
O5 C6 C7 C2 . . . . -177.69 ?
O5 C6 C7 H7A . . . . 2.24 ?
O12 C15 C16 C20 . . . . -5.00 ?
O12 C15 C16 C17 . . . . 175.40 ?
O8 C11 C12 C13 . . . . 178.54 ?
O8 C11 C10 C9 . . . . -179.03 ?
O8 C11 C10 H10A . . . . -0.09 ?
O3 C4 C5 C6 . . . . -178.11 ?
O3 C4 C3 C2 . . . . 179.38 ?
O3 C4 C3 H3A . . . . 0.75 ?
O13 C21 C22 C26 . . . . 171.90 ?
O13 C21 C22 C23 . . . . -7.13 ?
O14 C21 C22 C26 . . . . -7.92 ?
O14 C21 C22 C23 . . . . 173.06 ?
N2 C26 C22 C21 . . . . -178.93 ?
N2 C26 C22 C23 . . . . 0.13 ?
N2 C25 C24 C23 . . . . 0.18 ?
N2 C25 C24 H24 . . . . 179.58 ?
N1 C20 C16 C15 . . . . -179.01 ?
N1 C20 C16 C17 . . . . 0.61 ?
N1 C19 C18 C17 . . . . 0.34 ?
N1 C19 C18 H18 . . . . 179.96 ?
C2 C1 O1 H1 . . . . 179.42 ?
C2 C7 C6 C5 . . . . 1.63 ?
C2 C3 C4 C5 . . . . 0.45 ?
C9 C8 O7 H7 . . . . 179.77 ?
C9 C14 C13 C12 . . . . 0.21 ?
C9 C10 C11 C12 . . . . 1.66 ?
C14 C13 O10 H10 . . . . 25.87 ?
C14 C13 C12 C11 . . . . 1.16 ?
C14 C9 C10 C11 . . . . -0.27 ?
C14 C9 C10 H10A . . . . -179.17 ?
H14A C14 C13 C12 . . . . -179.49 ?
H14A C14 C9 C8 . . . . 1.17 ?
H14A C14 C9 C10 . . . . 179.03 ?
C12 C13 O10 H10 . . . . -155.50 ?
C12 C11 O8 H8 . . . . -176.70 ?
C12 C11 C10 H10A . . . . -179.41 ?
C6 C5 C4 C3 . . . . 0.90 ?
C6 C7 C2 C1 . . . . 179.69 ?
C6 C7 C2 C3 . . . . -0.26 ?
C11 C12 O9 H9 . . . . -7.92 ?
C11 C10 C9 C8 . . . . 177.55 ?
C19 N1 C20 C16 . . . . -0.20 ?
C19 N1 C20 H20 . . . . -179.77 ?
C19 C18 C17 C16 . . . . 0.08 ?
C19 C18 C17 H17 . . . . 179.32 ?
H19 C19 N1 C20 . . . . 179.79 ?
H19 C19 N1 H14 . . . . -3.21 ?
H19 C19 C18 C17 . . . . -179.74 ?
H19 C19 C18 H18 . . . . -0.13 ?
C3 C4 O3 H3 . . . . -4.42 ?
C3 C2 C7 H7A . . . . 179.81 ?
H3A C3 C4 C5 . . . . -178.18 ?
H3A C3 C2 C1 . . . . -2.10 ?
H3A C3 C2 C7 . . . . 177.85 ?
C20 N1 C19 C18 . . . . -0.29 ?
C20 C16 C17 C18 . . . . -0.54 ?
C20 C16 C17 H17 . . . . -179.79 ?
H20 C20 N1 H14 . . . . 3.25 ?
H20 C20 C16 C15 . . . . 0.53 ?
H20 C20 C16 C17 . . . . -179.86 ?
C4 C5 C6 C7 . . . . -1.96 ?
C4 C3 C2 C1 . . . . 179.27 ?
C4 C3 C2 C7 . . . . -0.78 ?
C7 C6 O5 H5 . . . . 177.13 ?
H7A C7 C6 C5 . . . . -178.44 ?
H7A C7 C2 C1 . . . . -0.24 ?
C8 C9 C14 C13 . . . . -178.53 ?
C8 C9 C10 H10A . . . . -1.35 ?
C15 C16 C17 C18 . . . . 179.07 ?
C15 C16 C17 H17 . . . . -0.18 ?
C25 N2 C26 C22 . . . . -0.85 ?
C25 N2 C26 H26 . . . . 179.58 ?
C25 C24 C23 C22 . . . . -0.87 ?
C25 C24 C23 H23 . . . . 178.71 ?
H25 C25 N2 C26 . . . . -179.82 ?
H25 C25 N2 H2 . . . . 2.99 ?
H25 C25 C24 C23 . . . . -179.26 ?
H25 C25 C24 H24 . . . . 0.14 ?
C22 C26 N2 H2 . . . . 176.33 ?
C22 C23 C24 H24 . . . . 179.76 ?
C24 C25 N2 C26 . . . . 0.69 ?
C24 C25 N2 H2 . . . . -176.50 ?
C24 C23 C22 C21 . . . . 179.74 ?
C24 C23 C22 C26 . . . . 0.72 ?
H24 C24 C23 H23 . . . . -0.67 ?
C13 C12 O9 H9 . . . . 171.78 ?
C13 C12 C11 C10 . . . . -2.10 ?
C13 C14 C9 C10 . . . . -0.66 ?
C18 C19 N1 H14 . . . . 176.71 ?
H18 C18 C17 C16 . . . . -179.52 ?
H18 C18 C17 H17 . . . . -0.28 ?
C16 C20 N1 H14 . . . . -177.17 ?
C10 C11 O8 H8 . . . . 3.96 ?
C26 C22 C23 H23 . . . . -178.87 ?
H26 C26 N2 H2 . . . . -3.25 ?
H26 C26 C22 C21 . . . . 0.62 ?
H26 C26 C22 C23 . . . . 179.67 ?
C21 C22 C23 H23 . . . . 0.15 ?
C5 C6 O5 H5 . . . . -2.18 ?
C5 C4 O3 H3 . . . . 174.54 ?

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
C25 H25 O12 1.078 2.449 3.2155 127.02 1_454
O17 H17B O6 0.982 2.053 2.9809 156.91 1_454
N2 H2 O11 1.025 1.634 2.6560 174.60 1_454
N2 H2 O12 1.025 2.522 3.2125 124.28 1_454
N2 H2 C15 1.025 2.358 3.3066 153.55 1_454
O5 H5 O11 0.979 2.171 2.8939 129.47 1_465
C19 H19 O1 1.081 2.341 3.2792 144.23 1_544
C18 H18 O15 1.080 2.229 3.2436 155.55 1_544
C26 H26 O5 1.079 2.413 3.3650 146.40 1_544
O4 H4 O17 0.995 1.763 2.7485 170.33 1
O4 H4 O3 0.995 2.332 2.7317 102.87 1
C20 H20 O8 1.079 2.145 3.1573 155.23 1
C23 H23 O9 1.082 2.554 3.5245 148.90 1
O15 H15B O6 0.977 2.143 2.9485 138.69 1
O17 H17B O3 0.982 2.346 2.7414 103.15 1
O9 H9 O8 0.992 2.271 2.7225 106.39 1
O9 H9 O13 0.992 1.794 2.7337 156.63 1
O10 H10 O2 0.998 1.642 2.6332 171.33 1
O8 H8 O12 1.003 1.652 2.6377 166.87 1
O8 H8 C15 1.003 2.697 3.5913 148.61 1
N1 H14 O13 1.087 2.574 3.3105 124.31 1
N1 H14 O14 1.087 1.489 2.5739 175.08 1
N1 H14 C21 1.087 2.283 3.2919 153.47 1
O5 H5 O4 0.979 2.198 2.7181 111.82 1
O1 H1 O15 1.018 1.628 2.6393 171.67 1
O3 H3 O16 0.996 1.718 2.7016 168.65 1
O17 H17A O9 0.985 2.367 3.1785 139.31 2_566
O17 H17A O10 0.985 1.925 2.7939 145.74 2_566
O16 H16A O17 0.995 1.790 2.7834 176.71 2_566
C17 H17 O4 1.079 2.207 3.1607 146.15 1_645
O7 H7 O16 0.997 1.782 2.7513 162.96 1_656
O16 H16B O13 0.995 1.760 2.7507 173.12 2_666
O16 H16B C21 0.995 2.657 3.5542 150.07 2_666
O15 H15B O10 0.977 2.389 3.1139 130.57 2_667
O15 H15A O11 0.987 1.822 2.8070 176.30 2_767
O15 H15A C15 0.987 2.580 3.4780 151.33 2_767
####################################################################### 
# 
# 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_Multipolar
_database_code_depnum_ccdc_archive 'CCDC 2169471'
loop_
_audit_author_name
_audit_author_address
'Dr. Maqsood Ahmed'
;Materials Chemistry Laboratory, Institute of Chemistry, The Islamia University of Bahawalpur,
Pakistan
;
_audit_update_record             
;
2022-05-16 deposited with the CCDC.	2022-12-22 downloaded from the CCDC.
;
_audit_creation_method           'MoPro v20.06             '
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C26 H28 N2 O17'
_chemical_formula_sum            'C26 H28 N2 O17'
_chemical_formula_weight         640.479
_chemical_absolute_configuration .

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M_alt 'P -1'
_symmetry_space_group_name_Hall  '-P 1'

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
'Clementi & Roetti 1974. Atomic Data & Nuclear Data Tables. 14, 177'
H H 0.0000 0.0000
'Clementi & Roetti 1974. Atomic Data & Nuclear Data Tables. 14, 177'
N N 0.0061 0.0033
'Clementi & Roetti 1974. Atomic Data & Nuclear Data Tables. 14, 177'
O O 0.0106 0.0060
'Clementi & Roetti 1974. Atomic Data & Nuclear Data Tables. 14, 177'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
_cell_length_a                   11.7567(3)
_cell_length_b                   11.7617(3)
_cell_length_c                   12.4158(3)
_cell_angle_alpha                92.673
_cell_angle_beta                 115.8370
_cell_angle_gamma                115.5560
_cell_volume                     1334.57(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9126
_cell_measurement_theta_min      2.46
_cell_measurement_theta_max      55.49
_exptl_crystal_description       block
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.18
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.594
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             668
_exptl_absorpt_coefficient_mu    0.136
_exptl_absorpt_correction_T_max  0.7510
_exptl_absorpt_correction_T_min  0.7097
_exptl_absorpt_correction_type   Analytical
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1044 before and 0.0531 after correction.
The Ratio of minimum to maximum transmission is 0.9450.
The λ/2 correction factor is Not present.
;
_diffrn_ambient_temperature      100.0
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         '1 us Microfocus'
_reflns_Friedel_coverage         ?
_reflns_Friedel_fraction_full    ?
_reflns_Friedel_fraction_max     ?
_diffrn_radiation_monochromator  'Helios mirror optics'
_diffrn_measurement_device_type  'Bruker D8 Venture PHOTON II'
_diffrn_measurement_method       'omega and phi scan'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            34626
_diffrn_reflns_av_R_equivalents  0.0421
_diffrn_reflns_av_sigmaI/netI    0.03368
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         2.07
_diffrn_reflns_theta_max         55.77
_reflns_number_total             34626
_reflns_number_gt                27138
_reflns_threshold_expression     '>2.0 sigma(I)'
_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'MoPro (J. Appl. Cryst. 2005, 38, 38-54)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 Refinement of F² against reflections.
 The threshold expression of F² > 2sigma(F²) is
 used for calculating R-factors(gt) and is not
 relevant to the choice of reflections for refinement.
 R-factors based on F² are statistically about twice
 as large as those based on F, and R-factors based on
 ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     'calc w =1/[1.0823*σ²(Fo²)+0.0003*Yo²]'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    constr
# refall refxyz hetero heteroxyz constr 

_refine_ls_extinction_method     none
_refine_ls_abs_structure_Flack   ?
_refine_ls_abs_structure_Rogers  ?
###  Notice MoPro refines Rogers parameter (Eta f" multiplier)

_refine_ls_number_reflns         34626
_refine_ls_number_parameters     406
_refine_ls_number_restraints     0
# R_factor is R(F)  &  wR_factor is wR2(I) 
## Refinement was performed using a cutoff  I/sigmaI >   0.00
## R_factor_gt is computed  for  I/sigmaI > 2
_refine_ls_R_factor_all          0.0528
_refine_ls_R_factor_gt           0.0294
_refine_ls_wR_factor_ref         0.0331
_refine_ls_wR_factor_gt          0.0428
_refine_ls_goodness_of_fit_ref   1.006
# GOF(I) computed assuming  all parameters refined:    1294
_refine_ls_restrained_S_all      0.000
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000

_diffrn_measured_fraction_theta_max 0.978
_diffrn_reflns_theta_full        55.05
_diffrn_measured_fraction_theta_full 0.983
_refine_diff_density_max         0.45
_refine_diff_density_min         -0.42
_refine_diff_density_rms         ?


loop_
_atom_site_type_symbol
_atom_site_label
_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_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_disorder_assembly
_atom_site_disorder_group
O O7 0.982457(18) 0.504263(17) 1.202085(15) 0.012295(12) Uani 1 d . . . .
O O11 1.001703(19) 0.094871(18) 0.828395(15) 0.013736(13) Uani 1 d . . . .
O O1 0.547109(18) 0.828970(16) 1.087913(15) 0.012126(12) Uani 1 d . . . .
O O16 0.188884(19) 0.577229(17) 0.450471(16) 0.013602(12) Uani 1 d . . . .
O O6 0.865218(19) 0.595324(17) 1.238960(15) 0.012851(12) Uani 1 d . . . .
O O9 0.482256(18) 0.351100(17) 0.646485(15) 0.012715(12) Uani 1 d . . . .
O O2 0.528706(19) 0.718519(17) 0.925178(16) 0.013491(12) Uani 1 d . . . .
O O10 0.450496(18) 0.489468(17) 0.792923(16) 0.013779(12) Uani 1 d . . . .
O O4 0.009463(19) 0.836259(17) 0.652369(16) 0.013044(12) Uani 1 d . . . .
H H4 -0.05911 0.76383 0.57257 0.02401 Uani 1 d R U . .
O O5 0.159270(19) 0.953222(17) 0.902592(16) 0.012942(12) Uani 1 d . . . .
O O12 0.883740(19) 0.201594(17) 0.825713(15) 0.013072(12) Uani 1 d . . . .
O O8 0.69386(2) 0.284249(19) 0.740504(15) 0.015528(14) Uani 1 d . . . .
O O17 -0.19837(2) 0.623935(19) 0.443105(17) 0.015991(13) Uani 1 d . . . .
O O3 0.09070(2) 0.695219(19) 0.551145(16) 0.015279(13) Uani 1 d . . . .
O O15 0.76647(2) 0.789200(17) 1.218542(16) 0.014172(13) Uani 1 d . . . .
O O13 0.51932(2) 0.25817(2) 0.465433(16) 0.016583(14) Uani 1 d . . . .
O O14 0.43040(2) 0.100310(19) 0.296031(16) 0.015737(14) Uani 1 d . . . .
N N2 0.13520(2) 0.200052(18) 0.073308(17) 0.011165(12) Uani 1 d . . . .
N N1 0.63143(2) 0.050763(19) 0.434708(17) 0.011429(13) Uani 1 d . . . .
C C2 0.36004(2) 0.793968(19) 0.886108(19) 0.009434(13) Uani 1 d . . . .
C C9 0.77613(2) 0.486183(19) 1.028313(18) 0.008573(12) Uani 1 d . . . .
C C14 0.66297(2) 0.514982(19) 0.977643(18) 0.009542(13) Uani 1 d . . . .
H H14A 0.64957 0.57281 1.03624 0.02506 Uani 1 d R U . .
C C12 0.57875(2) 0.391640(19) 0.770799(18) 0.008954(12) Uani 1 d . . . .
C C6 0.19891(2) 0.879202(19) 0.855003(19) 0.009691(13) Uani 1 d . . . .
C C11 0.69053(2) 0.36082(2) 0.822615(18) 0.009573(13) Uani 1 d . . . .
C C19 0.65999(3) -0.02066(2) 0.37353(2) 0.012642(15) Uani 1 d . . . .
H H19 0.59078 -0.05502 0.27295 0.02616 Uani 1 d R U . .
C C3 0.28672(2) 0.73546(2) 0.757275(19) 0.010573(13) Uani 1 d . . . .
H H3A 0.32388 0.68317 0.71999 0.02574 Uani 1 d R U . .
C C20 0.70789(2) 0.09958(2) 0.559556(19) 0.010752(14) Uani 1 d . . . .
H H20 0.67389 0.15498 0.59740 0.02586 Uani 1 d R U . .
C C4 0.16786(2) 0.74739(2) 0.677347(19) 0.010433(13) Uani 1 d . . . .
C C7 0.31651(2) 0.865840(19) 0.935730(19) 0.010255(13) Uani 1 d . . . .
H H7A 0.37214 0.91108 1.03498 0.02549 Uani 1 d R U . .
C C8 0.87720(2) 0.534399(19) 1.165491(18) 0.009289(13) Uani 1 d . . . .
C C15 0.90685(2) 0.12930(2) 0.771828(18) 0.010072(13) Uani 1 d . . . .
C C25 0.11046(2) 0.28668(2) 0.12024(2) 0.012403(15) Uani 1 d . . . .
H H25 0.02703 0.30274 0.05237 0.02667 Uani 1 d R U . .
C C22 0.31899(2) 0.22860(2) 0.273711(18) 0.010012(13) Uani 1 d . . . .
C C24 0.19070(3) 0.34844(2) 0.24723(2) 0.013333(16) Uani 1 d . . . .
H H24 0.16954 0.41803 0.28272 0.02623 Uani 1 d R U . .
C C13 0.56527(2) 0.467791(19) 0.849370(18) 0.009049(12) Uani 1 d . . . .
C C18 0.77219(3) -0.04578(2) 0.43939(2) 0.013992(16) Uani 1 d . . . .
H H18 0.79349 -0.10352 0.38852 0.02670 Uani 1 d R U . .
C C16 0.82111(2) 0.07704(2) 0.631091(18) 0.009687(13) Uani 1 d . . . .
C C10 0.78999(2) 0.40921(2) 0.950549(18) 0.009612(13) Uani 1 d . . . .
H H10A 0.87534 0.38464 0.98755 0.02566 Uani 1 d R U . .
C C1 0.48460(2) 0.776723(19) 0.966837(19) 0.009646(13) Uani 1 d . . . .
C C26 0.23497(2) 0.16910(2) 0.145371(19) 0.010631(13) Uani 1 d . . . .
H H26 0.24593 0.09798 0.09874 0.02599 Uani 1 d R U . .
C C21 0.43205(2) 0.19367(2) 0.352010(19) 0.011382(14) Uani 1 d . . . .
C C5 0.12281(2) 0.818734(19) 0.726212(19) 0.009881(13) Uani 1 d . . . .
C C23 0.29687(2) 0.31978(2) 0.32478(2) 0.012460(15) Uani 1 d . . . .
H H23 0.36341 0.36767 0.42440 0.02575 Uani 1 d R U . .
C C17 0.85304(3) 0.00376(2) 0.56911(2) 0.012702(15) Uani 1 d . . . .
H H17 0.94040 -0.01519 0.62298 0.02694 Uani 1 d R U . .
H H15A 0.84521 0.82736 1.19848 0.02586 Uani 1 d R U . .
H H15B 0.75041 0.70052 1.21899 0.02572 Uani 1 d R U . .
H H17B -0.15017 0.62495 0.39519 0.02622 Uani 1 d R U . .
H H17A -0.29721 0.60191 0.37848 0.02675 Uani 1 d R U . .
H H16A 0.19303 0.50421 0.48621 0.02689 Uani 1 d R U . .
H H16B 0.29225 0.63707 0.47420 0.02700 Uani 1 d R U . .
H H7 1.04757 0.53902 1.29473 0.02248 Uani 1 d R U . .
H H9 0.50974 0.30920 0.59824 0.02226 Uani 1 d R U . .
H H10 0.47237 0.57172 0.84449 0.02201 Uani 1 d R U . .
H H8 0.77260 0.26205 0.78462 0.02251 Uani 1 d R U . .
H H14 0.54658 0.07345 0.38026 0.02533 Uani 1 d R U . .
H H5 0.07863 0.95619 0.83354 0.02353 Uani 1 d R U . .
H H1 0.62918 0.80863 1.13095 0.02174 Uani 1 d R U . .
H H3 0.13662 0.65420 0.52497 0.02321 Uani 1 d R U . .
H H2 0.07851 0.15960 -0.02165 0.02588 Uani 1 d R U . .


_geom_special_details            
;                                    
;

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
O7 C8 1.3293(3) . ?
O7 H7 0.99743 . ?
O11 C15 1.2784(3) . ?
O1 C1 1.3186(3) . ?
O1 H1 1.01753 . ?
O16 H16B 0.99483 . ?
O16 H16A 0.99485 . ?
O6 C8 1.2262(3) . ?
O9 C12 1.3546(3) . ?
O9 H9 0.99231 . ?
O2 C1 1.2297(3) . ?
O10 C13 1.3660(2) . ?
O10 H10 0.99801 . ?
O4 C5 1.3596(3) . ?
O4 H4 0.99486 . ?
O5 C6 1.3661(3) . ?
O5 H5 0.97876 . ?
O12 C15 1.2447(3) . ?
O8 C11 1.3533(2) . ?
O8 H8 1.00250 . ?
O17 H17B 0.98167 . ?
O17 H17A 0.98458 . ?
O3 C4 1.3586(3) . ?
O3 H3 0.99641 . ?
O15 H15B 0.97728 . ?
O15 H15A 0.98666 . ?
O13 C21 1.2573(3) . ?
O14 C21 1.2602(3) . ?
N2 C26 1.3390(3) . ?
N2 C25 1.3455(3) . ?
N2 H2 1.02455 . ?
N1 C20 1.3408(3) . ?
N1 C19 1.3422(3) . ?
N1 H14 1.08722 . ?
C2 C1 1.4786(3) . ?
C2 C7 1.3984(3) . ?
C2 C3 1.3996(3) . ?
C9 C8 1.4829(3) . ?
C9 C14 1.3999(3) . ?
C9 C10 1.4005(3) . ?
C14 C13 1.3917(3) . ?
C14 H14A 1.07839 . ?
C12 C13 1.3981(3) . ?
C12 C11 1.4029(3) . ?
C6 C5 1.4004(3) . ?
C6 C7 1.3911(3) . ?
C11 C10 1.3917(3) . ?
C19 C18 1.3836(3) . ?
C19 H19 1.08099 . ?
C3 C4 1.3894(3) . ?
C3 H3A 1.07941 . ?
C20 C16 1.3881(3) . ?
C20 H20 1.07931 . ?
C4 C5 1.4032(3) . ?
C7 H7A 1.07964 . ?
C15 C16 1.5090(3) . ?
C25 C24 1.3817(3) . ?
C25 H25 1.07788 . ?
C22 C21 1.5042(3) . ?
C22 C26 1.3900(3) . ?
C22 C23 1.3932(3) . ?
C24 C23 1.3945(3) . ?
C24 H24 1.07865 . ?
C18 C17 1.3918(3) . ?
C18 H18 1.08048 . ?
C16 C17 1.3947(3) . ?
C10 H10A 1.07807 . ?
C26 H26 1.07912 . ?
C23 H23 1.08186 . ?
C17 H17 1.07913 . ?

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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C8 O7 H7 110.410(14) . . . ?
C1 O1 H1 106.609(15) . . . ?
H16B O16 H16A 103.027(14) . . . ?
C12 O9 H9 111.409(14) . . . ?
C13 O10 H10 109.936(14) . . . ?
C5 O4 H4 110.088(15) . . . ?
C6 O5 H5 108.878(15) . . . ?
C11 O8 H8 111.154(14) . . . ?
H17B O17 H17A 103.444(15) . . . ?
C4 O3 H3 110.101(15) . . . ?
H15B O15 H15A 103.568(15) . . . ?
C26 N2 C25 122.539(17) . . . ?
C26 N2 H2 118.988(15) . . . ?
C25 N2 H2 118.414(16) . . . ?
C20 N1 C19 122.372(17) . . . ?
C20 N1 H14 119.157(15) . . . ?
C19 N1 H14 118.404(16) . . . ?
C1 C2 C7 121.669(16) . . . ?
C1 C2 C3 117.397(16) . . . ?
C7 C2 C3 120.934(16) . . . ?
C8 C9 C14 118.968(16) . . . ?
C8 C9 C10 120.805(15) . . . ?
C14 C9 C10 120.193(16) . . . ?
C13 C14 C9 119.586(16) . . . ?
C13 C14 H14A 119.183(15) . . . ?
C9 C14 H14A 121.230(15) . . . ?
O9 C12 C13 117.871(15) . . . ?
O9 C12 C11 122.738(15) . . . ?
C13 C12 C11 119.391(16) . . . ?
O5 C6 C5 120.253(16) . . . ?
O5 C6 C7 119.251(16) . . . ?
C5 C6 C7 120.493(17) . . . ?
O8 C11 C12 115.638(15) . . . ?
O8 C11 C10 124.073(16) . . . ?
C12 C11 C10 120.286(16) . . . ?
N1 C19 C18 120.031(18) . . . ?
N1 C19 H19 115.677(17) . . . ?
C18 C19 H19 124.292(18) . . . ?
C4 C3 C2 119.730(17) . . . ?
C4 C3 H3A 120.136(16) . . . ?
C2 C3 H3A 120.120(16) . . . ?
N1 C20 C16 120.419(16) . . . ?
N1 C20 H20 115.183(16) . . . ?
C16 C20 H20 124.397(16) . . . ?
O3 C4 C5 116.145(16) . . . ?
O3 C4 C3 124.045(17) . . . ?
C5 C4 C3 119.802(17) . . . ?
C6 C7 C2 119.046(16) . . . ?
C6 C7 H7A 119.457(16) . . . ?
C2 C7 H7A 121.497(16) . . . ?
O7 C8 O6 122.765(16) . . . ?
O7 C8 C9 113.454(15) . . . ?
O6 C8 C9 123.779(16) . . . ?
O12 C15 O11 124.060(17) . . . ?
O12 C15 C16 120.192(16) . . . ?
O11 C15 C16 115.747(16) . . . ?
N2 C25 C24 119.894(18) . . . ?
N2 C25 H25 115.246(17) . . . ?
C24 C25 H25 124.858(18) . . . ?
C21 C22 C26 118.751(16) . . . ?
C21 C22 C23 122.452(17) . . . ?
C26 C22 C23 118.790(17) . . . ?
C25 C24 C23 119.050(18) . . . ?
C25 C24 H24 118.629(18) . . . ?
C23 C24 H24 122.319(17) . . . ?
O10 C13 C12 116.101(15) . . . ?
O10 C13 C14 123.207(16) . . . ?
C12 C13 C14 120.678(16) . . . ?
C19 C18 C17 118.662(18) . . . ?
C19 C18 H18 118.966(18) . . . ?
C17 C18 H18 122.371(17) . . . ?
C15 C16 C20 121.211(16) . . . ?
C15 C16 C17 120.753(16) . . . ?
C20 C16 C17 118.035(17) . . . ?
C11 C10 C9 119.836(16) . . . ?
C11 C10 H10A 118.609(15) . . . ?
C9 C10 H10A 121.546(15) . . . ?
O1 C1 O2 121.566(17) . . . ?
O1 C1 C2 115.503(16) . . . ?
O2 C1 C2 122.929(16) . . . ?
N2 C26 C22 119.937(17) . . . ?
N2 C26 H26 116.822(16) . . . ?
C22 C26 H26 123.239(16) . . . ?
O13 C21 O14 125.493(18) . . . ?
O13 C21 C22 118.768(17) . . . ?
O14 C21 C22 115.739(17) . . . ?
O4 C5 C6 117.570(16) . . . ?
O4 C5 C4 122.420(16) . . . ?
C6 C5 C4 119.966(16) . . . ?
C22 C23 C24 119.780(18) . . . ?
C22 C23 H23 119.041(17) . . . ?
C24 C23 H23 121.178(18) . . . ?
C16 C17 C18 120.478(17) . . . ?
C16 C17 H17 119.230(16) . . . ?
C18 C17 H17 120.287(17) . . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
O7 C8 C9 C14 . . . . -178.16(3) ?
O7 C8 C9 C10 . . . . 3.99(3) ?
O11 C15 C16 C20 . . . . 175.33(3) ?
O11 C15 C16 C17 . . . . -4.28(3) ?
O1 C1 C2 C7 . . . . 2.57(3) ?
O1 C1 C2 C3 . . . . -177.48(2) ?
O6 C8 O7 H7 . . . . -0.76 ?
O6 C8 C9 C14 . . . . 2.38(3) ?
O6 C8 C9 C10 . . . . -175.47(3) ?
O9 C12 C13 O10 . . . . 2.78(2) ?
O9 C12 C13 C14 . . . . -178.55(3) ?
O9 C12 C11 O8 . . . . -1.77(3) ?
O9 C12 C11 C10 . . . . 177.60(3) ?
O2 C1 O1 H1 . . . . -1.00 ?
O2 C1 C2 C7 . . . . -177.01(3) ?
O2 C1 C2 C3 . . . . 2.94(3) ?
O10 C13 C12 C11 . . . . -177.51(3) ?
O10 C13 C14 C9 . . . . 178.78(3) ?
O10 C13 C14 H14A . . . . -0.92 ?
O4 C5 C6 O5 . . . . -0.33(2) ?
O4 C5 C6 C7 . . . . -179.63(3) ?
O4 C5 C4 O3 . . . . -0.55(2) ?
O4 C5 C4 C3 . . . . 178.46(3) ?
H4 O4 C5 C6 . . . . -157.20 ?
H4 O4 C5 C4 . . . . 25.19 ?
O5 C6 C5 C4 . . . . 177.35(3) ?
O5 C6 C7 C2 . . . . -177.69(2) ?
O5 C6 C7 H7A . . . . 2.24 ?
O12 C15 C16 C20 . . . . -5.00(3) ?
O12 C15 C16 C17 . . . . 175.39(3) ?
O8 C11 C12 C13 . . . . 178.54(3) ?
O8 C11 C10 C9 . . . . -179.03(3) ?
O8 C11 C10 H10A . . . . -0.09 ?
O3 C4 C5 C6 . . . . -178.11(3) ?
O3 C4 C3 C2 . . . . 179.38(3) ?
O3 C4 C3 H3A . . . . 0.75 ?
O13 C21 C22 C26 . . . . 171.90(3) ?
O13 C21 C22 C23 . . . . -7.13(3) ?
O14 C21 C22 C26 . . . . -7.92(3) ?
O14 C21 C22 C23 . . . . 173.06(3) ?
N2 C26 C22 C21 . . . . -178.93(3) ?
N2 C26 C22 C23 . . . . 0.13(3) ?
N2 C25 C24 C23 . . . . 0.19(3) ?
N2 C25 C24 H24 . . . . 179.58 ?
N1 C20 C16 C15 . . . . -179.01(3) ?
N1 C20 C16 C17 . . . . 0.61(3) ?
N1 C19 C18 C17 . . . . 0.34(3) ?
N1 C19 C18 H18 . . . . 179.96 ?
C2 C1 O1 H1 . . . . 179.42 ?
C2 C7 C6 C5 . . . . 1.63(3) ?
C2 C3 C4 C5 . . . . 0.45(3) ?
C9 C8 O7 H7 . . . . 179.77 ?
C9 C14 C13 C12 . . . . 0.21(3) ?
C9 C10 C11 C12 . . . . 1.66(3) ?
C14 C13 O10 H10 . . . . 25.87 ?
C14 C13 C12 C11 . . . . 1.16(3) ?
C14 C9 C10 C11 . . . . -0.27(3) ?
C14 C9 C10 H10A . . . . -179.17 ?
H14A C14 C13 C12 . . . . -179.49 ?
H14A C14 C9 C8 . . . . 1.17 ?
H14A C14 C9 C10 . . . . 179.03 ?
C12 C13 O10 H10 . . . . -155.50 ?
C12 C11 O8 H8 . . . . -176.70 ?
C12 C11 C10 H10A . . . . -179.41 ?
C6 C5 C4 C3 . . . . 0.90(3) ?
C6 C7 C2 C1 . . . . 179.69(3) ?
C6 C7 C2 C3 . . . . -0.26(3) ?
C11 C12 O9 H9 . . . . -7.92 ?
C11 C10 C9 C8 . . . . 177.55(3) ?
C19 N1 C20 C16 . . . . -0.20(3) ?
C19 N1 C20 H20 . . . . -179.77 ?
C19 C18 C17 C16 . . . . 0.08(3) ?
C19 C18 C17 H17 . . . . 179.32 ?
H19 C19 N1 C20 . . . . 179.79 ?
H19 C19 N1 H14 . . . . -3.21 ?
H19 C19 C18 C17 . . . . -179.74 ?
H19 C19 C18 H18 . . . . -0.13 ?
C3 C4 O3 H3 . . . . -4.42 ?
C3 C2 C7 H7A . . . . 179.81 ?
H3A C3 C4 C5 . . . . -178.18 ?
H3A C3 C2 C1 . . . . -2.10 ?
H3A C3 C2 C7 . . . . 177.85 ?
C20 N1 C19 C18 . . . . -0.29(3) ?
C20 C16 C17 C18 . . . . -0.54(3) ?
C20 C16 C17 H17 . . . . -179.79 ?
H20 C20 N1 H14 . . . . 3.25 ?
H20 C20 C16 C15 . . . . 0.53 ?
H20 C20 C16 C17 . . . . -179.86 ?
C4 C5 C6 C7 . . . . -1.96(3) ?
C4 C3 C2 C1 . . . . 179.27(3) ?
C4 C3 C2 C7 . . . . -0.78(3) ?
C7 C6 O5 H5 . . . . 177.13 ?
H7A C7 C6 C5 . . . . -178.44 ?
H7A C7 C2 C1 . . . . -0.24 ?
C8 C9 C14 C13 . . . . -178.53(3) ?
C8 C9 C10 H10A . . . . -1.35 ?
C15 C16 C17 C18 . . . . 179.07(3) ?
C15 C16 C17 H17 . . . . -0.18 ?
C25 N2 C26 C22 . . . . -0.85(3) ?
C25 N2 C26 H26 . . . . 179.58 ?
C25 C24 C23 C22 . . . . -0.87(3) ?
C25 C24 C23 H23 . . . . 178.71 ?
H25 C25 N2 C26 . . . . -179.82 ?
H25 C25 N2 H2 . . . . 2.99 ?
H25 C25 C24 C23 . . . . -179.26 ?
H25 C25 C24 H24 . . . . 0.14 ?
C22 C26 N2 H2 . . . . 176.33 ?
C22 C23 C24 H24 . . . . 179.76 ?
C24 C25 N2 C26 . . . . 0.69(3) ?
C24 C25 N2 H2 . . . . -176.50 ?
C24 C23 C22 C21 . . . . 179.74(3) ?
C24 C23 C22 C26 . . . . 0.72(3) ?
H24 C24 C23 H23 . . . . -0.67 ?
C13 C12 O9 H9 . . . . 171.78 ?
C13 C12 C11 C10 . . . . -2.10(3) ?
C13 C14 C9 C10 . . . . -0.66(3) ?
C18 C19 N1 H14 . . . . 176.71 ?
H18 C18 C17 C16 . . . . -179.52 ?
H18 C18 C17 H17 . . . . -0.28 ?
C16 C20 N1 H14 . . . . -177.17 ?
C10 C11 O8 H8 . . . . 3.96 ?
C26 C22 C23 H23 . . . . -178.87 ?
H26 C26 N2 H2 . . . . -3.25 ?
H26 C26 C22 C21 . . . . 0.62 ?
H26 C26 C22 C23 . . . . 179.68 ?
C21 C22 C23 H23 . . . . 0.15 ?
C5 C6 O5 H5 . . . . -2.18 ?
C5 C4 O3 H3 . . . . 174.54 ?

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
C25 H25 O12 1.078 2.4493(2) 3.2155(3) 127.017(13) 1_454
O17 H17B O6 0.982 2.05284(17) 2.9809(3) 156.914(7) 1_454
N2 H2 O11 1.025 1.63423(18) 2.6560(3) 174.604(3) 1_454
N2 H2 O12 1.025 2.52187(19) 3.2125(3) 124.283(11) 1_454
N2 H2 C15 1.025 2.3577(2) 3.3066(3) 153.548(7) 1_454
O5 H5 O11 0.979 2.17131(17) 2.8939(2) 129.471(10) 1_465
C19 H19 O1 1.081 2.34059(18) 3.2791(3) 144.231(12) 1_544
C18 H18 O15 1.080 2.22903(19) 3.2436(3) 155.550(9) 1_544
C26 H26 O5 1.079 2.41283(19) 3.3651(3) 146.399(12) 1_544
O4 H4 O17 0.995 1.7626(2) 2.7485(3) 170.332(4) 1
O4 H4 O3 0.995 2.33213(18) 2.7317(2) 102.873(11) 1
C20 H20 O8 1.079 2.14480(17) 3.1574(3) 155.229(8) 1
C23 H23 O9 1.082 2.55354(19) 3.5245(3) 148.896(12) 1
O15 H15B O6 0.977 2.14295(17) 2.9484(2) 138.686(11) 1
O17 H17B O3 0.982 2.3460(2) 2.7414(3) 103.151(11) 1
O9 H9 O8 0.992 2.27059(19) 2.7225(2) 106.394(10) 1
O9 H9 O13 0.992 1.79432(18) 2.7337(2) 156.628(7) 1
O10 H10 O2 0.998 1.64228(18) 2.6332(3) 171.331(4) 1
O8 H8 O12 1.002 1.65155(17) 2.6377(2) 166.875(5) 1
O8 H8 C15 1.002 2.6974(2) 3.5913(3) 148.608(10) 1
N1 H14 O13 1.087 2.5735(2) 3.3105(3) 124.309(11) 1
N1 H14 O14 1.087 1.48898(18) 2.5739(3) 175.080(3) 1
N1 H14 C21 1.087 2.2832(2) 3.2919(3) 153.470(7) 1
O5 H5 O4 0.979 2.19795(19) 2.7181(3) 111.816(11) 1
O1 H1 O15 1.018 1.62841(18) 2.6393(3) 171.672(4) 1
O3 H3 O16 0.996 1.71752(18) 2.7016(2) 168.651(5) 1
O17 H17A O9 0.985 2.36650(17) 3.1785(3) 139.306(12) 2_566
O17 H17A O10 0.985 1.9247(2) 2.7939(3) 145.738(12) 2_566
O16 H16A O17 0.995 1.78961(19) 2.7834(3) 176.7077(14 2_566
C17 H17 O4 1.079 2.20684(17) 3.1608(3) 146.152(12) 1_645
O7 H7 O16 0.997 1.78205(19) 2.7513(3) 162.959(6) 1_656
O16 H16B O13 0.995 1.7604(2) 2.7507(3) 173.124(3) 2_666
O16 H16B C21 0.995 2.6573(3) 3.5542(4) 150.068(7) 2_666
O15 H15B O10 0.977 2.3885(2) 3.1139(3) 130.569(12) 2_667
O15 H15A O11 0.987 1.82171(19) 2.8070(3) 176.2980(15 2_767
O15 H15A C15 0.987 2.5800(2) 3.4780(3) 151.330(7) 2_767
####################################################################### 
# 
# 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_mo_GA5_Infal_350_2132021_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2169424'
loop_
_audit_author_name
_audit_author_address
'Dr. Maqsood Ahmed'
;Materials Chemistry Laboratory, Institute of Chemistry, The Islamia University of Bahawalpur,
Pakistan
;
_audit_update_record             
;
2022-05-16 deposited with the CCDC.	2022-12-22 downloaded from the CCDC.
;
_audit_creation_date             2022-05-14
_audit_creation_method           
;
FinalCif V89 by Daniel Kratzert, Freiburg 2022,
https://dkratzert.de/finalcif.html
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_sum            'C26 H28 N2 O17'
_chemical_formula_moiety         '2(C6 H5 N O2), 3(H2 O), 2(C7 H6 O5)'
_diffrn_source_power             0.05
_chemical_formula_weight         640.515
_chemical_melting_point          ?
_space_group_crystal_system      triclinic
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All O(H) groups, All O(H,H) groups
2.a Free rotating group:
 O17(H17B,H17A), O16(H16B,H16A), O15(H15A,H15B)
2.b Aromatic/amide H refined with riding coordinates:
 N2(H2), N1(H14), C7(H7A), C14(H14A), C10(H10A), C26(H26), C20(H20), C19(H19),
 C3(H3A), C24(H24), C17(H17), C25(H25), C23(H23), C18(H18)
2.c Idealised tetrahedral OH refined as rotating group:
 O1(H1), O7(H7), O4(H4), O5(H5), O10(H10), O3(H3), O8(H8), O9(H9)
;
_olex2_submission_special_instructions 'No special instructions were received'
_symmetry_Int_Tables_number      2
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
_refine_ls_d_res_high            0.7980
_refine_ls_d_res_low             8.8226

loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z

_cell_length_a                   11.849(7)
_cell_length_b                   11.915(7)
_cell_length_c                   12.432(8)
_cell_angle_alpha                92.987(16)
_cell_angle_beta                 116.174(14)
_cell_angle_gamma                114.040(15)
_cell_volume                     1379.9(15)
_cell_formula_units_Z            2
_cell_measurement_temperature    350(2)
_cell_measurement_reflns_used    201
_cell_measurement_theta_min      3.09
_cell_measurement_theta_max      19.04
_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_recrystallization_method ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.542
_exptl_crystal_F_000             668.599
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.18
_exptl_absorpt_coefficient_mu    0.132
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  0.5728
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0908 before and 0.0616 after correction.
The Ratio of minimum to maximum transmission is 0.7684.
The λ/2 correction factor is Not present.
;
_exptl_special_details           ?
_diffrn_ambient_temperature      350.00
_diffrn_ambient_environment      N~2~
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_measurement_ambient_temperature_device_make 'Oxford Cobra Cryo device'
_diffrn_radiation_probe          X-ray
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_diffrn_source_current           1.0
_diffrn_detector                 CPAD
_diffrn_detector_type            'Bruker PHOTON II'
_diffrn_detector_area_resol_mean 7.41
_diffrn_measurement_device       'Four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE dual wavelength Mo/Cu'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_measurement_specimen_support 'MiTeGen micromount'
_diffrn_reflns_number            8621
_diffrn_reflns_av_unetI/netI     0.5004
_diffrn_reflns_av_R_equivalents  0.3082
_diffrn_reflns_theta_min         2.31
_diffrn_reflns_theta_max         26.44
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_standards_number         0
_diffrn_measured_fraction_theta_max 0.8619
_diffrn_measured_fraction_theta_full 0.8917
_diffrn_reflns_Laue_measured_fraction_max 0.8619
_diffrn_reflns_Laue_measured_fraction_full 0.8917
_diffrn_reflns_point_group_measured_fraction_max 0.8619
_diffrn_reflns_point_group_measured_fraction_full 0.8917
_reflns_number_total             4894
_reflns_number_gt                1077
_reflns_threshold_expression     I>=2u(I)
_reflns_Friedel_coverage         0.0
_reflns_Friedel_fraction_max     ?
_reflns_Friedel_fraction_full    ?
_reflns_limit_h_min              -14
_reflns_limit_h_max              13
_reflns_limit_k_min              -14
_reflns_limit_k_max              14
_reflns_limit_l_min              0
_reflns_limit_l_max              15
_reflns_special_details          ?
_computing_data_collection       ?
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'olex2.refine 1.5 (Bourhis et al., 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0531P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_hydrogens   ?
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_reflns         4894
_refine_ls_number_parameters     423
_refine_ls_number_restraints     0
_refine_ls_number_constraints    53
_refine_ls_R_factor_all          0.4006
_refine_ls_R_factor_gt           0.1358
_refine_ls_wR_factor_ref         0.3477
_refine_ls_wR_factor_gt          0.2096
_refine_ls_goodness_of_fit_ref   1.0497
_refine_ls_restrained_S_all      1.0497
_refine_ls_shift/su_max          0.0002
_refine_ls_shift/su_mean         0.0000
_refine_diff_density_max         1.4210
_refine_diff_density_min         -1.3910
_refine_diff_density_rms         0.3435
_refine_ls_extinction_method     ?
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.21560 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.00304 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.52900 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.01158 0.00611 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.25080 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_geom_special_details            ?

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_refinement_flags_posn
O11 O -0.0006(10) 0.9061(9) 0.1685(8) 0.061(3) Uani 1.000000 .
O17 O 1.2028(12) 0.3733(13) 0.5573(9) 0.082(4) Uani 1.000000 .
H17B H 1.135(10) 0.359(15) 0.572(13) 0.123(6) Uiso 1.000000 G
H17A H 1.278(8) 0.430(11) 0.623(9) 0.123(6) Uiso 1.000000 G
O16 O 0.8090(12) 0.4225(12) 0.5491(9) 0.068(3) Uani 1.000000 .
H16B H 0.831(13) 0.461(14) 0.500(11) 0.101(5) Uiso 1.000000 G
H16A H 0.7179(13) 0.382(12) 0.509(11) 0.101(5) Uiso 1.000000 G
O15 O 0.2285(11) 0.2059(12) -0.2182(11) 0.074(3) Uani 1.000000 .
H15A H 0.143(6) 0.156(11) -0.237(16) 0.111(5) Uiso 1.000000 G
H15B H 0.227(14) 0.273(8) -0.236(15) 0.111(5) Uiso 1.000000 G
O1 O 0.4524(10) 0.1689(10) -0.0873(9) 0.061(3) Uani 1.000000 .
H1 H 0.388(10) 0.186(12) -0.1254(14) 0.091(5) Uiso 1.000000 GR
O14 O 0.5657(11) 0.8944(11) 0.7016(9) 0.079(4) Uani 1.000000 .
O7 O 0.0157(10) 0.4945(10) -0.2025(8) 0.060(3) Uani 1.000000 .
H7 H -0.031(10) 0.472(13) -0.2790(8) 0.090(5) Uiso 1.000000 GR
O12 O 0.1178(10) 0.8018(10) 0.1737(9) 0.064(3) Uani 1.000000 .
O6 O 0.1314(10) 0.4026(10) -0.2379(9) 0.070(3) Uani 1.000000 .
O4 O 0.9937(11) 0.1673(11) 0.3471(9) 0.072(3) Uani 1.000000 .
H4 H 1.045(11) 0.222(11) 0.415(7) 0.108(5) Uiso 1.000000 GR
O5 O 0.8404(11) 0.0469(10) 0.0969(9) 0.067(3) Uani 1.000000 .
H5 H 0.911(10) 0.047(12) 0.154(2) 0.100(5) Uiso 1.000000 GR
O10 O 0.5450(10) 0.5072(9) 0.2067(9) 0.065(3) Uani 1.000000 .
H10 H 0.520(5) 0.433(5) 0.174(10) 0.097(5) Uiso 1.000000 GR
O3 O 0.9124(11) 0.3086(11) 0.4444(9) 0.069(3) Uani 1.000000 .
H3 H 0.870(8) 0.335(14) 0.467(2) 0.104(5) Uiso 1.000000 GR
O8 O 0.3046(13) 0.7162(11) 0.2563(9) 0.076(4) Uani 1.000000 .
H8 H 0.321(18) 0.785(6) 0.240(10) 0.114(6) Uiso 1.000000 GR
O9 O 0.5154(10) 0.6493(11) 0.3496(8) 0.064(3) Uani 1.000000 .
H9 H 0.4741(19) 0.641(14) 0.3894(9) 0.096(5) Uiso 1.000000 GR
O2 O 0.4768(10) 0.2862(9) 0.0745(9) 0.067(3) Uani 1.000000 .
N2 N 0.8636(12) 0.7999(12) 0.9259(11) 0.056(4) Uani 1.000000 .
H2 H 0.9133(12) 0.8365(12) 1.0050(11) 0.068(4) Uiso 1.000000 R
O13 O 0.4799(11) 0.7382(11) 0.5353(9) 0.078(4) Uani 1.000000 .
N1 N 0.3667(12) 0.9476(11) 0.5645(11) 0.057(4) Uani 1.000000 .
H14 H 0.4374(12) 0.9339(11) 0.6076(11) 0.069(4) Uiso 1.000000 R
C11 C 0.3079(15) 0.6376(14) 0.1756(15) 0.054(5) Uani 1.000000 .
C9 C 0.2212(13) 0.5129(13) -0.0284(12) 0.044(4) Uani 1.000000 .
C7 C 0.6837(14) 0.1346(13) 0.0653(13) 0.048(4) Uani 1.000000 .
H7A H 0.6329(14) 0.0943(13) -0.0200(13) 0.058(5) Uiso 1.000000 R
C14 C 0.3316(13) 0.4820(13) 0.0222(12) 0.052(4) Uani 1.000000 .
H14A H 0.3385(13) 0.4282(13) -0.0288(12) 0.062(5) Uiso 1.000000 R
C2 C 0.6404(14) 0.2048(13) 0.1108(14) 0.047(4) Uani 1.000000 .
C4 C 0.8332(15) 0.2556(13) 0.3177(14) 0.049(4) Uani 1.000000 .
C12 C 0.4179(14) 0.6071(13) 0.2254(13) 0.045(4) Uani 1.000000 .
C10 C 0.2121(14) 0.5922(13) 0.0494(13) 0.051(4) Uani 1.000000 .
H10A H 0.1400(14) 0.6150(13) 0.0157(13) 0.061(5) Uiso 1.000000 R
C8 C 0.1224(16) 0.4646(14) -0.1649(13) 0.053(5) Uani 1.000000 .
C26 C 0.7618(13) 0.8294(13) 0.8527(12) 0.049(4) Uani 1.000000 .
H26 H 0.7477(13) 0.8902(13) 0.8869(12) 0.059(5) Uiso 1.000000 R
C6 C 0.8025(15) 0.1216(13) 0.1432(14) 0.053(4) Uani 1.000000 .
C22 C 0.6785(14) 0.7677(14) 0.7256(12) 0.046(4) Uani 1.000000 .
C1 C 0.5163(16) 0.2223(14) 0.0329(14) 0.054(4) Uani 1.000000 .
C16 C 0.1809(14) 0.9276(14) 0.3687(13) 0.051(4) Uani 1.000000 .
C20 C 0.2896(13) 0.8988(13) 0.4384(12) 0.053(5) Uani 1.000000 .
H20 H 0.3092(13) 0.8467(13) 0.3990(12) 0.064(5) Uiso 1.000000 R
C19 C 0.3339(16) 1.0175(13) 0.6232(13) 0.055(5) Uani 1.000000 .
H19 H 0.3843(16) 1.0463(13) 0.7100(13) 0.067(5) Uiso 1.000000 R
C3 C 0.7143(14) 0.2660(14) 0.2405(13) 0.052(4) Uani 1.000000 .
H3A H 0.6830(14) 0.3119(14) 0.2723(13) 0.063(5) Uiso 1.000000 R
C13 C 0.4314(14) 0.5317(13) 0.1491(13) 0.046(4) Uani 1.000000 .
C5 C 0.8780(15) 0.1847(14) 0.2725(13) 0.050(4) Uani 1.000000 .
C15 C 0.0971(17) 0.8754(15) 0.2312(16) 0.060(5) Uani 1.000000 .
C21 C 0.5616(16) 0.8000(17) 0.6429(15) 0.061(5) Uani 1.000000 .
C24 C 0.8066(16) 0.6502(15) 0.7539(15) 0.066(5) Uani 1.000000 .
H24 H 0.8208(16) 0.5885(15) 0.7210(15) 0.079(6) Uiso 1.000000 R
C17 C 0.1515(15) 0.9993(13) 0.4315(13) 0.059(5) Uani 1.000000 .
H17 H 0.0765(15) 1.0165(13) 0.3868(13) 0.070(6) Uiso 1.000000 R
C25 C 0.8898(15) 0.7160(15) 0.8796(15) 0.064(5) Uani 1.000000 .
H25 H 0.9644(15) 0.7016(15) 0.9322(15) 0.077(6) Uiso 1.000000 R
C23 C 0.7012(15) 0.6799(14) 0.6789(14) 0.056(4) Uani 1.000000 .
H23 H 0.6446(15) 0.6380(14) 0.5938(14) 0.067(5) Uiso 1.000000 R
C18 C 0.2295(16) 1.0455(15) 0.5573(14) 0.066(5) Uani 1.000000 .
H18 H 0.2105(16) 1.0970(15) 0.5981(14) 0.079(6) Uiso 1.000000 R


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
O11 C15 1.288(14) . ?
O17 H17B 0.8500 . ?
O17 H17A 0.8500 . ?
O16 H16B 0.8497 . ?
O16 H16A 0.8502 . ?
O15 H15A 0.8499 . ?
O15 H15B 0.8499 . ?
O1 H1 0.8200 . ?
O1 C1 1.312(15) . ?
O14 C21 1.280(17) . ?
O7 H7 0.8200 . ?
O7 C8 1.344(14) . ?
O12 C15 1.267(15) . ?
O6 C8 1.208(15) . ?
O4 H4 0.8200 . ?
O4 C5 1.383(13) . ?
O5 H5 0.8200 . ?
O5 C6 1.351(15) . ?
O10 H10 0.8200 . ?
O10 C13 1.379(13) . ?
O3 H3 0.8200 . ?
O3 C4 1.367(15) . ?
O8 H8 0.8200 . ?
O8 C11 1.361(16) . ?
O9 H9 0.8200 . ?
O9 C12 1.358(14) . ?
O2 C1 1.237(15) . ?
N2 H2 0.8600 . ?
N2 C26 1.347(13) . ?
N2 C25 1.333(17) . ?
O13 C21 1.201(16) . ?
N1 H14 0.8600 . ?
N1 C20 1.356(15) . ?
N1 C19 1.353(16) . ?
C11 C12 1.383(16) . ?
C11 C10 1.372(18) . ?
C9 C14 1.391(15) . ?
C9 C10 1.386(17) . ?
C9 C8 1.476(17) . ?
C7 H7A 0.9300 . ?
C7 C2 1.356(17) . ?
C7 C6 1.390(16) . ?
C14 H14A 0.9300 . ?
C14 C13 1.387(16) . ?
C2 C1 1.470(17) . ?
C2 C3 1.418(18) . ?
C4 C3 1.373(15) . ?
C4 C5 1.375(16) . ?
C12 C13 1.376(17) . ?
C10 H10A 0.9300 . ?
C26 H26 0.9300 . ?
C26 C22 1.387(17) . ?
C6 C5 1.416(18) . ?
C22 C21 1.531(17) . ?
C22 C23 1.344(17) . ?
C16 C20 1.391(15) . ?
C16 C15 1.478(19) . ?
C16 C17 1.369(17) . ?
C20 H20 0.9300 . ?
C19 H19 0.9300 . ?
C19 C18 1.335(15) . ?
C3 H3A 0.9300 . ?
C24 H24 0.9300 . ?
C24 C25 1.383(19) . ?
C24 C23 1.387(16) . ?
C17 H17 0.9300 . ?
C17 C18 1.350(17) . ?
C25 H25 0.9300 . ?
C23 H23 0.9300 . ?
C18 H18 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
H17A O17 H17B 104.5 . . ?
H16A O16 H16B 104.5 . . ?
H15B O15 H15A 104.5 . . ?
C1 O1 H1 109.5 . . ?
C8 O7 H7 109.5 . . ?
C5 O4 H4 109.5 . . ?
C6 O5 H5 109.5 . . ?
C13 O10 H10 109.5 . . ?
C4 O3 H3 109.5 . . ?
C11 O8 H8 109.5 . . ?
C12 O9 H9 109.5 . . ?
C26 N2 H2 118.9(8) . . ?
C25 N2 H2 118.9(9) . . ?
C25 N2 C26 122.1(13) . . ?
C20 N1 H14 119.6(7) . . ?
C19 N1 H14 119.6(8) . . ?
C19 N1 C20 120.8(11) . . ?
C12 C11 O8 116.8(14) . . ?
C10 C11 O8 123.5(12) . . ?
C10 C11 C12 119.6(15) . . ?
C10 C9 C14 119.2(13) . . ?
C8 C9 C14 118.0(12) . . ?
C8 C9 C10 122.6(12) . . ?
C2 C7 H7A 119.3(8) . . ?
C6 C7 H7A 119.3(9) . . ?
C6 C7 C2 121.5(14) . . ?
H14A C14 C9 120.2(8) . . ?
C13 C14 C9 119.6(13) . . ?
C13 C14 H14A 120.2(8) . . ?
C1 C2 C7 123.9(14) . . ?
C3 C2 C7 120.7(12) . . ?
C3 C2 C1 115.4(13) . . ?
C3 C4 O3 123.8(12) . . ?
C5 C4 O3 114.6(12) . . ?
C5 C4 C3 121.6(14) . . ?
C11 C12 O9 121.9(14) . . ?
C13 C12 O9 117.8(12) . . ?
C13 C12 C11 120.3(13) . . ?
C9 C10 C11 121.0(13) . . ?
H10A C10 C11 119.5(8) . . ?
H10A C10 C9 119.5(8) . . ?
O6 C8 O7 121.8(12) . . ?
C9 C8 O7 112.9(12) . . ?
C9 C8 O6 125.4(13) . . ?
H26 C26 N2 120.5(8) . . ?
C22 C26 N2 119.1(13) . . ?
C22 C26 H26 120.5(8) . . ?
C7 C6 O5 120.6(14) . . ?
C5 C6 O5 121.5(12) . . ?
C5 C6 C7 117.9(13) . . ?
C21 C22 C26 119.0(14) . . ?
C23 C22 C26 119.1(13) . . ?
C23 C22 C21 121.9(14) . . ?
O2 C1 O1 121.5(14) . . ?
C2 C1 O1 114.6(13) . . ?
C2 C1 O2 123.8(14) . . ?
C15 C16 C20 119.4(13) . . ?
C17 C16 C20 118.1(13) . . ?
C17 C16 C15 122.3(13) . . ?
C16 C20 N1 119.2(13) . . ?
H20 C20 N1 120.4(7) . . ?
H20 C20 C16 120.4(8) . . ?
H19 C19 N1 119.8(8) . . ?
C18 C19 N1 120.4(14) . . ?
C18 C19 H19 119.8(9) . . ?
C4 C3 C2 118.1(13) . . ?
H3A C3 C2 120.9(8) . . ?
H3A C3 C4 120.9(9) . . ?
C14 C13 O10 123.5(13) . . ?
C12 C13 O10 116.3(12) . . ?
C12 C13 C14 120.2(12) . . ?
C4 C5 O4 123.7(13) . . ?
C6 C5 O4 116.1(12) . . ?
C6 C5 C4 120.2(13) . . ?
O12 C15 O11 119.3(15) . . ?
C16 C15 O11 118.3(13) . . ?
C16 C15 O12 122.4(14) . . ?
O13 C21 O14 128.0(14) . . ?
C22 C21 O14 112.7(13) . . ?
C22 C21 O13 119.3(16) . . ?
C25 C24 H24 121.4(9) . . ?
C23 C24 H24 121.4(9) . . ?
C23 C24 C25 117.3(14) . . ?
H17 C17 C16 119.4(8) . . ?
C18 C17 C16 121.1(14) . . ?
C18 C17 H17 119.4(9) . . ?
C24 C25 N2 120.4(13) . . ?
H25 C25 N2 119.8(8) . . ?
H25 C25 C24 119.8(9) . . ?
C24 C23 C22 121.9(14) . . ?
H23 C23 C22 119.1(8) . . ?
H23 C23 C24 119.1(9) . . ?
C17 C18 C19 120.2(15) . . ?
H18 C18 C19 119.9(9) . . ?
H18 C18 C17 119.9(9) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O11 C15 C16 C20 -178.2(14) . . . . ?
O11 C15 C16 C17 4.8(17) . . . . ?
O1 C1 C2 C7 -3.0(17) . . . . ?
O1 C1 C2 C3 177.7(13) . . . . ?
O14 C21 C22 C26 7.5(17) . . . . ?
O14 C21 C22 C23 -173.5(14) . . . . ?
O7 C8 C9 C14 176.7(12) . . . . ?
O7 C8 C9 C10 -6.5(17) . . . . ?
O12 C15 C16 C20 1.9(18) . . . . ?
O12 C15 C16 C17 -175.0(16) . . . . ?
O6 C8 C9 C14 -2(2) . . . . ?
O6 C8 C9 C10 174.6(17) . . . . ?
O4 C5 C4 O3 -0.2(17) . . . . ?
O4 C5 C4 C3 -177.4(15) . . . . ?
O4 C5 C6 O5 1.2(16) . . . . ?
O4 C5 C6 C7 178.8(13) . . . . ?
O5 C6 C7 C2 177.2(14) . . . . ?
O5 C6 C5 C4 -177.2(15) . . . . ?
O10 C13 C14 C9 -179.2(14) . . . . ?
O10 C13 C12 O9 -0.7(15) . . . . ?
O10 C13 C12 C11 179.4(13) . . . . ?
O3 C4 C3 C2 -179.0(15) . . . . ?
O3 C4 C5 C6 178.1(14) . . . . ?
O8 C11 C12 O9 2.3(17) . . . . ?
O8 C11 C12 C13 -177.8(14) . . . . ?
O8 C11 C10 C9 179.7(15) . . . . ?
O9 C12 C11 C10 -179.9(14) . . . . ?
O9 C12 C13 C14 177.6(13) . . . . ?
O2 C1 C2 C7 179.9(15) . . . . ?
O2 C1 C2 C3 0.5(19) . . . . ?
N2 C26 C22 C21 179.2(13) . . . . ?
N2 C26 C22 C23 0.2(16) . . . . ?
N2 C25 C24 C23 3.0(18) . . . . ?
O13 C21 C22 C26 -172.6(15) . . . . ?
O13 C21 C22 C23 6(2) . . . . ?
N1 C20 C16 C15 179.7(14) . . . . ?
N1 C20 C16 C17 -3.3(17) . . . . ?
N1 C19 C18 C17 3.0(18) . . . . ?
C11 C12 C13 C14 -2.3(17) . . . . ?
C11 C10 C9 C14 -1.7(17) . . . . ?
C11 C10 C9 C8 -178.5(15) . . . . ?
C9 C14 C13 C12 2.6(17) . . . . ?
C7 C2 C3 C4 2.1(17) . . . . ?
C7 C6 C5 C4 0.4(17) . . . . ?
C2 C3 C4 C5 -2.1(17) . . . . ?
C26 C22 C23 C24 -0.7(18) . . . . ?
C22 C23 C24 C25 -0.9(18) . . . . ?
C16 C17 C18 C19 -2.6(19) . . . . ?


_vrf_RINTA01_mo_GA5_Infal_350_2132021_0m_a 
;
PROBLEM: The value of Rint is greater than 0.25
RESPONSE: The data was collected as part of in situ variable temperature using a fast scan.
At high temperature, the quality of the crystal had gradually deteriorated.
;
_vrf_PLAT020_mo_GA5_Infal_350_2132021_0m_a 
;
PROBLEM: The Value of Rint is Greater Than 0.12 .........      0.308 Report
RESPONSE: The data was collected as part of in situ variable temperature using a fast scan.
At high temperature, the quality of the crystal had gradually deteriorated.
;
_vrf_PLAT026_mo_GA5_Infal_350_2132021_0m_a 
;
PROBLEM: Ratio Observed / Unique Reflections (too) Low ..        22% Check 
RESPONSE: The data was collected as part of in situ variable temperature using a fast scan.
;
_vrf_PLAT029_mo_GA5_Infal_350_2132021_0m_a 
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.892 Why?  
RESPONSE: The data was collected as part of in situ variable temperature using a fast scan.
;
# end Validation Reply Form
####################################################################### 
# 
# 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_mo_ga5_infal_after362_2132021_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2169427'
loop_
_audit_author_name
_audit_author_address
'Dr. Maqsood Ahmed'
;Materials Chemistry Laboratory, Institute of Chemistry, The Islamia University of Bahawalpur,
Pakistan
;
_audit_update_record             
;
2022-05-16 deposited with the CCDC.	2022-12-22 downloaded from the CCDC.
;
_audit_creation_date             2021-05-26
_audit_creation_method           
;
FinalCif V89 by Daniel Kratzert, Freiburg 2022,
https://dkratzert.de/finalcif.html
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_sum            'C14 H12 O10'
_chemical_formula_moiety         '2(C7 H6 O5)'
_chemical_formula_weight         340.24
_chemical_melting_point          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C7(H2), C3(H6), C10(H8), C14(H12)
2.b Idealised tetrahedral OH refined as rotating group:
 O10(H11), O9(H10), O8(H9), O5(H3), O4(H4), O3(H5), O7(H7), O1(H1)
;
_olex2_submission_special_instructions 'No special instructions were received'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.37(2)
_cell_length_b                   8.24(2)
_cell_length_c                   11.73(3)
_cell_angle_alpha                79.49(9)
_cell_angle_beta                 89.55(11)
_cell_angle_gamma                89.28(12)
_cell_volume                     700(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    363(2)
_cell_measurement_reflns_used    1702
_cell_measurement_theta_min      2.51
_cell_measurement_theta_max      25.41
_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_recrystallization_method ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.614
_exptl_crystal_F_000             352
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.18
_exptl_absorpt_coefficient_mu    0.141
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.70
_exptl_absorpt_correction_T_max  0.75
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_shelx_estimated_absorpt_T_min   0.70
_shelx_estimated_absorpt_T_max   0.75
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_special_details           ?
_diffrn_ambient_temperature      363(2)
_diffrn_ambient_environment      N~2~
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_measurement_ambient_temperature_device_make 'Oxford Cobra Cryo device'
_diffrn_radiation_probe          X-ray
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           ?
_diffrn_source_current           ?
_diffrn_detector                 CPAD
_diffrn_detector_type            'Bruker PHOTON II'
_diffrn_detector_area_resol_mean 7.41
_diffrn_measurement_device       'Four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE dual wavelength Mo/Cu'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_measurement_specimen_support 'MiTeGen micromount'
_diffrn_reflns_number            8148
_diffrn_reflns_av_unetI/netI     0.8426
_diffrn_reflns_av_R_equivalents  0.6002
_diffrn_reflns_theta_min         2.513
_diffrn_reflns_theta_max         26.467
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_measured_fraction_theta_max 0.934
_diffrn_measured_fraction_theta_full 0.948
_diffrn_reflns_Laue_measured_fraction_max 0.934
_diffrn_reflns_Laue_measured_fraction_full 0.948
_diffrn_reflns_point_group_measured_fraction_max 0.934
_diffrn_reflns_point_group_measured_fraction_full 0.948
_reflns_number_total             2706
_reflns_number_gt                490
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .
_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.
;
_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     'w=1/[σ²(Fo²)] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         2706
_refine_ls_number_parameters     225
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.4601
_refine_ls_R_factor_gt           0.0882
_refine_ls_wR_factor_ref         0.2508
_refine_ls_wR_factor_gt          0.1326
_refine_ls_goodness_of_fit_ref   0.892
_refine_ls_restrained_S_all      0.892
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.255
_refine_diff_density_min         -0.258
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_shelxl_version_number           2014/6

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
O10 O 0.1782(12) 0.8360(13) 0.5859(7) 0.076(3) Uani 1 1 d . . . . .
H11 H 0.2006 0.7719 0.6464 0.115 Uiso 1 1 calc GR . . . .
C2 C 0.8081(15) 0.6308(16) 0.9992(11) 0.043(4) Uani 1 1 d . . . . .
O9 O 0.1487(13) 1.0114(13) 0.3616(7) 0.077(3) Uani 1 1 d . . . . .
H10 H 0.0678 0.9922 0.4105 0.116 Uiso 1 1 calc GR . . . .
C7 C 0.7699(15) 0.5207(17) 1.1019(10) 0.047(4) Uani 1 1 d . . . . .
H2 H 0.7874 0.5511 1.1736 0.057 Uiso 1 1 calc R . . . .
O8 O 0.4104(11) 1.0026(11) 0.2054(7) 0.057(3) Uani 1 1 d . . . . .
H9 H 0.3036 1.0291 0.1936 0.086 Uiso 1 1 calc GR . . . .
C6 C 0.7055(17) 0.3650(18) 1.0952(11) 0.052(4) Uani 1 1 d . . . . .
O5 O 0.6678(13) 0.2592(12) 1.1945(7) 0.069(3) Uani 1 1 d . . . . .
H3 H 0.5894 0.1948 1.1823 0.104 Uiso 1 1 calc GR . . . .
C5 C 0.6715(16) 0.3242(16) 0.9893(13) 0.050(4) Uani 1 1 d . . . . .
O4 O 0.6042(13) 0.1704(10) 0.9850(7) 0.074(3) Uani 1 1 d . . . . .
H4 H 0.5336 0.1428 1.0393 0.111 Uiso 1 1 calc GR . . . .
C4 C 0.7084(18) 0.4296(19) 0.8890(12) 0.059(4) Uani 1 1 d . . . . .
O3 O 0.6699(15) 0.3746(11) 0.7855(7) 0.078(3) Uani 1 1 d . . . . .
H5 H 0.7036 0.4436 0.7302 0.117 Uiso 1 1 calc GR . . . .
C3 C 0.7752(16) 0.5860(17) 0.8907(11) 0.057(4) Uani 1 1 d . . . . .
H6 H 0.7976 0.6595 0.8221 0.068 Uiso 1 1 calc R . . . .
C11 C 0.429(2) 0.9137(16) 0.3178(11) 0.051(4) Uani 1 1 d . . . . .
C12 C 0.2962(19) 0.9157(16) 0.3972(12) 0.043(4) Uani 1 1 d . . . . .
C13 C 0.316(2) 0.8307(18) 0.5089(11) 0.057(4) Uani 1 1 d . . . . .
O7 O 0.8932(15) 0.6416(12) 0.3963(8) 0.087(3) Uani 1 1 d . . . . .
H7 H 0.9408 0.5511 0.3965 0.131 Uiso 1 1 calc GR . . . .
C8 C 0.781(2) 0.6317(19) 0.4838(13) 0.060(4) Uani 1 1 d . . . . .
C10 C 0.5911(18) 0.8241(15) 0.3420(10) 0.050(4) Uani 1 1 d . . . . .
H8 H 0.6793 0.8223 0.2851 0.060 Uiso 1 1 calc R . . . .
C14 C 0.477(2) 0.7365(16) 0.5366(11) 0.056(4) Uani 1 1 d . . . . .
H12 H 0.4910 0.6732 0.6102 0.067 Uiso 1 1 calc R . . . .
O6 O 0.8134(12) 0.5463(11) 0.5779(7) 0.064(3) Uani 1 1 d . . . . .
C9 C 0.6151(18) 0.7382(15) 0.4537(12) 0.040(3) Uani 1 1 d . . . . .
O2 O 0.9151(12) 0.8939(11) 0.9106(7) 0.062(3) Uani 1 1 d . . . . .
C1 C 0.8834(16) 0.7970(17) 1.0007(13) 0.047(4) Uani 1 1 d . . . . .
O1 O 0.9200(13) 0.8256(10) 1.1041(7) 0.070(3) Uani 1 1 d . . . . .
H1 H 0.9641 0.9176 1.0985 0.105 Uiso 1 1 calc GR . . . .


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
O10 C13 1.358(14) . ?
C2 C7 1.398(14) . ?
C2 C3 1.412(13) . ?
C2 C1 1.488(15) . ?
O9 C12 1.357(13) . ?
C7 C6 1.390(15) . ?
O8 C11 1.393(13) . ?
C6 O5 1.351(13) . ?
C6 C5 1.370(14) . ?
C5 O4 1.376(13) . ?
C5 C4 1.356(16) . ?
C4 O3 1.403(12) . ?
C4 C3 1.389(16) . ?
C11 C12 1.348(15) . ?
C11 C10 1.399(15) . ?
C12 C13 1.377(15) . ?
C13 C14 1.417(16) . ?
O7 C8 1.305(14) . ?
C8 O6 1.220(14) . ?
C8 C9 1.501(17) . ?
C10 C9 1.383(14) . ?
C14 C9 1.400(15) . ?
O2 C1 1.225(14) . ?
C1 O1 1.308(12) . ?

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
C7 C2 C3 120.3(12) . . ?
C7 C2 C1 121.5(12) . . ?
C3 C2 C1 118.2(13) . . ?
C6 C7 C2 118.9(12) . . ?
O5 C6 C7 118.8(12) . . ?
O5 C6 C5 121.0(14) . . ?
C5 C6 C7 120.1(13) . . ?
C6 C5 O4 119.0(14) . . ?
C4 C5 C6 121.5(13) . . ?
C4 C5 O4 119.5(14) . . ?
C5 C4 O3 116.8(14) . . ?
C5 C4 C3 120.7(13) . . ?
C3 C4 O3 122.5(14) . . ?
C4 C3 C2 118.4(12) . . ?
O8 C11 C10 116.4(13) . . ?
C12 C11 O8 120.8(14) . . ?
C12 C11 C10 122.9(14) . . ?
O9 C12 C13 122.9(14) . . ?
C11 C12 O9 116.2(13) . . ?
C11 C12 C13 120.9(15) . . ?
O10 C13 C12 118.8(14) . . ?
O10 C13 C14 123.2(14) . . ?
C12 C13 C14 118.0(14) . . ?
O7 C8 C9 111.9(14) . . ?
O6 C8 O7 122.1(16) . . ?
O6 C8 C9 126.0(14) . . ?
C9 C10 C11 117.5(13) . . ?
C9 C14 C13 120.4(13) . . ?
C10 C9 C8 120.2(14) . . ?
C10 C9 C14 120.2(13) . . ?
C14 C9 C8 119.3(13) . . ?
O2 C1 C2 121.4(12) . . ?
O2 C1 O1 124.0(13) . . ?
O1 C1 C2 114.5(13) . . ?

_vrf_RINTA01_mo_ga5_infal_after362_2132021_0m_a 
;
PROBLEM: The value of Rint is greater than 0.25
RESPONSE: The data was collected at high temperature just before the 
melting point.The quality of the crystal had deteriorated.
;
_vrf_PLAT020_mo_ga5_infal_after362_2132021_0m_a 
;
PROBLEM: The Value of Rint is Greater Than 0.12 .........      0.600 Report
RESPONSE: The data was collected at high temperature just before the 
melting point.The quality of the crystal had deteriorated.
;
_vrf_PLAT026_mo_ga5_infal_after362_2132021_0m_a 
;
PROBLEM: Ratio Observed / Unique Reflections (too) Low ..        18% Check 
RESPONSE: The data was collected as a fast scan only to know the structure.
;
# end Validation Reply Form
