# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2020

####################################################################### 
# 
# 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_L
_database_code_depnum_ccdc_archive 'CCDC 1869304'
loop_
_audit_author_name
_audit_author_address
'MILAN GHOSH'
;the university of burdwan
India
;
_audit_update_record             
;
2018-09-21 deposited with the CCDC.	2020-08-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C12 H13 N6 O4Cl'
_chemical_formula_weight         340.73

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
U U -9.6767 9.6646 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   6.9420(19)
_cell_length_b                   7.3544(19)
_cell_length_c                   32.837(9)
_cell_angle_alpha                89.801(17)
_cell_angle_beta                 89.818(17)
_cell_angle_gamma                70.483(16)
_cell_volume                     1580.1(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    3215
_cell_measurement_theta_min      2.481
_cell_measurement_theta_max      29.801

_exptl_crystal_description       rectangular
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.432
_exptl_crystal_F_000             1320
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    0.271
_shelx_estimated_absorpt_T_min   0.778
_shelx_estimated_absorpt_T_max   0.816
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  0.8490
_exptl_absorpt_correction_T_max  0.9420
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   
;
 Additional spherical absorption correction applied with mu*r =  0.0400
 Lambda/2 correction factor = 0.00150
;
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker Kappa APEXII CCD'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            13514
_diffrn_reflns_av_unetI/netI     0.0471
_diffrn_reflns_av_R_equivalents  0.0439
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_theta_min         2.481
_diffrn_reflns_theta_max         29.801
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.859
_diffrn_measured_fraction_theta_full 0.956
_diffrn_reflns_Laue_measured_fraction_max 0.859
_diffrn_reflns_Laue_measured_fraction_full 0.956
_diffrn_reflns_point_group_measured_fraction_max 0.859
_diffrn_reflns_point_group_measured_fraction_full 0.956
_reflns_number_total             7797
_reflns_number_gt                5241
_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 APEX3'
_computing_cell_refinement       'BRUKER APEX3'
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7797
_refine_ls_number_parameters     421
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0718
_refine_ls_R_factor_gt           0.0792
_refine_ls_wR_factor_ref         0.0970
_refine_ls_wR_factor_gt          0.0898
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_restrained_S_all      1.060
_refine_ls_shift/su_max          0.030
_refine_ls_shift/su_mean         0.001

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
Cl01 Cl 0.3038(3) 0.6496(3) 0.04710(6) 0.0429(6) Uani 1 1 d . . . . .
Cl02 Cl 0.3041(3) 0.1489(3) 0.45293(5) 0.0430(6) Uani 1 1 d . . . . .
O003 O 1.4919(8) -0.3920(9) 0.43877(17) 0.0452(14) Uani 1 1 d . . . . .
O004 O 1.1480(9) 0.4674(9) 0.16801(16) 0.0480(15) Uani 1 1 d . . . . .
O005 O 1.4917(8) 0.1076(9) 0.06144(17) 0.0451(14) Uani 1 1 d . . . . .
O006 O 1.1469(9) -0.0315(9) 0.33173(16) 0.0479(15) Uani 1 1 d . . . . .
N007 N 1.1481(9) -0.2412(9) 0.44645(17) 0.0309(13) Uani 1 1 d . . . . .
N008 N 1.3234(9) -0.2134(9) 0.38481(17) 0.0312(13) Uani 1 1 d . . . . .
N009 N 0.7786(9) 0.0626(8) 0.37827(18) 0.0323(13) Uani 1 1 d . . . . .
N00A N 0.7785(9) 0.5628(8) 0.12172(17) 0.0318(13) Uani 1 1 d . . . . .
N00B N 1.1470(9) 0.2592(9) 0.05339(17) 0.0302(13) Uani 1 1 d . . . . .
O1 O 0.0250(10) 0.7256(10) 0.24802(18) 0.0584(18) Uani 1 1 d . . . . .
N9 N 1.3222(9) 0.2868(9) 0.11524(17) 0.0321(13) Uani 1 1 d . . . . .
N8 N 0.7997(10) -0.0810(10) 0.45463(18) 0.0372(14) Uani 1 1 d . . . . .
H4A H 0.8335 -0.1165 0.4803 0.056 Uiso 1 1 calc R U . . .
H4B H 0.7184 -0.1426 0.4452 0.056 Uiso 1 1 calc R U . . .
H4C H 0.7346 0.0457 0.4536 0.056 Uiso 1 1 calc R U . . .
N3 N 0.7596(9) 0.6403(9) 0.15857(18) 0.0350(14) Uani 1 1 d . . . . .
N4 N 0.7599(10) 0.1398(9) 0.34168(18) 0.0382(15) Uani 1 1 d . . . . .
O00H O -0.1326(10) 0.6935(12) 0.3029(2) 0.072(2) Uani 1 1 d . . . . .
N7 N 0.8004(10) 0.4183(9) 0.04507(18) 0.0366(14) Uani 1 1 d . . . . .
H3A H 0.7979 0.5122 0.0277 0.055 Uiso 1 1 calc R U . . .
H3B H 0.6904 0.4571 0.0610 0.055 Uiso 1 1 calc R U . . .
H3C H 0.8009 0.3142 0.0312 0.055 Uiso 1 1 calc R U . . .
O2 O 0.0267(10) 1.2269(10) 0.25171(18) 0.0582(18) Uani 1 1 d . . . . .
N1 N 0.0220(10) 0.6517(10) 0.28192(19) 0.0393(15) Uani 1 1 d . . . . .
O00L O -0.1319(10) 1.1932(12) 0.1974(2) 0.072(2) Uani 1 1 d . . . . .
N2 N 0.0219(10) 1.1510(10) 0.21804(19) 0.0399(15) Uani 1 1 d . . . . .
C00P C 0.9675(11) -0.1253(10) 0.4320(2) 0.0302(15) Uani 1 1 d . . . . .
C00Q C 1.3307(11) -0.2837(11) 0.4238(2) 0.0324(16) Uani 1 1 d . . . . .
C00R C 0.9594(10) -0.0472(10) 0.3916(2) 0.0295(14) Uani 1 1 d . . . . .
C00S C 0.2090(11) 0.5082(11) 0.2973(2) 0.0338(16) Uani 1 1 d . . . . .
C00T C 0.9668(11) 0.3755(10) 0.0677(2) 0.0313(15) Uani 1 1 d . . . . .
C00U C 0.9593(10) 0.4532(10) 0.1084(2) 0.0282(14) Uani 1 1 d . . . . .
C00V C 0.2074(12) 0.4339(11) 0.3359(2) 0.0380(17) Uani 1 1 d . . . . .
H00V H 0.0869 0.4646 0.3509 0.046 Uiso 1 1 calc R U . . .
C00W C 0.5672(11) 0.7594(10) 0.1726(2) 0.0312(15) Uani 1 1 d . . . . .
C00X C 1.1473(11) -0.0960(10) 0.3672(2) 0.0306(15) Uani 1 1 d . . . . .
C00Y C 0.2072(11) 1.0089(11) 0.2027(2) 0.0350(16) Uani 1 1 d . . . . .
C00Z C 1.3311(11) 0.2140(11) 0.0763(2) 0.0328(16) Uani 1 1 d . . . . .
C010 C 0.3812(12) 0.4575(11) 0.2723(2) 0.0378(18) Uani 1 1 d . . . . .
H010 H 0.3752 0.5062 0.2460 0.045 Uiso 1 1 calc R U . . .
C011 C 0.5666(11) 0.2596(10) 0.3273(2) 0.0311(15) Uani 1 1 d . . . . .
C012 C 0.3900(11) 0.3124(11) 0.3518(2) 0.0337(16) Uani 1 1 d . . . . .
H012 H 0.3958 0.2663 0.3783 0.040 Uiso 1 1 calc R U . . .
C013 C 0.5645(12) 0.3302(13) 0.2882(2) 0.0426(19) Uani 1 1 d . . . . .
H013 H 0.6832 0.2938 0.2726 0.051 Uiso 1 1 calc R U . . .
C014 C 0.3899(11) 0.8124(11) 0.1483(2) 0.0335(15) Uani 1 1 d . . . . .
H014 H 0.3952 0.7657 0.1219 0.040 Uiso 1 1 calc R U . . .
C015 C 1.1482(11) 0.4045(10) 0.1332(2) 0.0307(15) Uani 1 1 d . . . . .
C016 C 0.2094(12) 0.9336(11) 0.1640(2) 0.0359(16) Uani 1 1 d . . . . .
H016 H 0.0897 0.9649 0.1488 0.043 Uiso 1 1 calc R U . . .
C017 C 0.3825(12) 0.9577(11) 0.2278(2) 0.0381(18) Uani 1 1 d . . . . .
H017 H 0.3772 1.0071 0.2539 0.046 Uiso 1 1 calc R U . . .
C018 C 1.1764(14) -0.3337(13) 0.4874(2) 0.048(2) Uani 1 1 d . . . . .
H01A H 1.0662 -0.2627 0.5050 0.071 Uiso 1 1 calc R U . . .
H01B H 1.3038 -0.3339 0.4987 0.071 Uiso 1 1 calc R U . . .
H01C H 1.1774 -0.4640 0.4850 0.071 Uiso 1 1 calc R U . . .
C019 C 0.5627(12) 0.8312(13) 0.2120(2) 0.0418(19) Uani 1 1 d . . . . .
H019 H 0.6809 0.7942 0.2277 0.050 Uiso 1 1 calc R U . . .
C01A C 1.5147(12) 0.2470(12) 0.1391(2) 0.0396(18) Uani 1 1 d . . . . .
H01D H 1.4820 0.2732 0.1673 0.059 Uiso 1 1 calc R U . . .
H01E H 1.5884 0.3281 0.1293 0.059 Uiso 1 1 calc R U . . .
H01F H 1.5976 0.1141 0.1358 0.059 Uiso 1 1 calc R U . . .
C01B C 1.1751(13) 0.1674(13) 0.0127(2) 0.046(2) Uani 1 1 d . . . . .
H01G H 1.1711 0.0386 0.0152 0.069 Uiso 1 1 calc R U . . .
H01H H 1.3048 0.1630 0.0017 0.069 Uiso 1 1 calc R U . . .
H01I H 1.0677 0.2410 -0.0051 0.069 Uiso 1 1 calc R U . . .
C01C C 1.5135(11) -0.2516(12) 0.3610(2) 0.0393(18) Uani 1 1 d . . . . .
H01J H 1.4805 -0.2265 0.3327 0.059 Uiso 1 1 calc R U . . .
H01K H 1.5977 -0.3840 0.3644 0.059 Uiso 1 1 calc R U . . .
H01L H 1.5861 -0.1691 0.3703 0.059 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O003 C00Q 1.238(9) . ?
O004 C015 1.236(8) . ?
O005 C00Z 1.229(9) . ?
O006 C00X 1.256(8) . ?
N007 C00P 1.346(9) . ?
N007 C00Q 1.410(8) . ?
N007 C018 1.489(9) . ?
N008 C00X 1.367(9) . ?
N008 C00Q 1.375(9) . ?
N008 C01C 1.477(9) . ?
N009 C00R 1.319(9) . ?
N009 N4 1.316(8) . ?
N00A N3 1.327(8) . ?
N00A C00U 1.319(9) . ?
N00B C00T 1.342(9) . ?
N00B C00Z 1.424(9) . ?
N00B C01B 1.481(9) . ?
O1 N1 1.241(8) . ?
N9 C015 1.362(9) . ?
N9 C00Z 1.383(9) . ?
N9 C01A 1.492(9) . ?
N8 C00P 1.327(9) . ?
N8 H4A 0.8901 . ?
N8 H4B 0.8901 . ?
N8 H4C 0.8901 . ?
N3 C00W 1.407(9) . ?
N4 C011 1.418(10) . ?
O00H N1 1.224(8) . ?
N7 C00T 1.322(9) . ?
N7 H3A 0.8900 . ?
N7 H3B 0.8900 . ?
N7 H3C 0.8900 . ?
O2 N2 1.246(8) . ?
N1 C00S 1.462(9) . ?
O00L N2 1.215(9) . ?
N2 C00Y 1.450(10) . ?
C00P C00R 1.438(10) . ?
C00R C00X 1.467(9) . ?
C00S C00V 1.382(10) . ?
C00S C010 1.392(10) . ?
C00T C00U 1.447(10) . ?
C00U C015 1.484(10) . ?
C00V C012 1.386(11) . ?
C00V H00V 0.9300 . ?
C00W C019 1.394(10) . ?
C00W C014 1.411(10) . ?
C00Y C016 1.388(10) . ?
C00Y C017 1.414(10) . ?
C010 C013 1.405(11) . ?
C010 H010 0.9300 . ?
C011 C013 1.378(10) . ?
C011 C012 1.407(9) . ?
C012 H012 0.9300 . ?
C013 H013 0.9300 . ?
C014 C016 1.372(11) . ?
C014 H014 0.9300 . ?
C016 H016 0.9300 . ?
C017 C019 1.386(11) . ?
C017 H017 0.9300 . ?
C018 H01A 0.9600 . ?
C018 H01B 0.9600 . ?
C018 H01C 0.9600 . ?
C019 H019 0.9300 . ?
C01A H01D 0.9600 . ?
C01A H01E 0.9600 . ?
C01A H01F 0.9600 . ?
C01B H01G 0.9600 . ?
C01B H01H 0.9600 . ?
C01B H01I 0.9600 . ?
C01C H01J 0.9600 . ?
C01C H01K 0.9600 . ?
C01C H01L 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C00P N007 C00Q 122.2(6) . . ?
C00P N007 C018 124.2(6) . . ?
C00Q N007 C018 113.6(6) . . ?
C00X N008 C00Q 123.0(6) . . ?
C00X N008 C01C 116.8(6) . . ?
C00Q N008 C01C 120.1(6) . . ?
C00R N009 N4 120.2(6) . . ?
N3 N00A C00U 120.2(6) . . ?
C00T N00B C00Z 122.4(6) . . ?
C00T N00B C01B 124.0(6) . . ?
C00Z N00B C01B 113.6(6) . . ?
C015 N9 C00Z 124.1(6) . . ?
C015 N9 C01A 116.3(6) . . ?
C00Z N9 C01A 119.4(6) . . ?
C00P N8 H4A 109.5 . . ?
C00P N8 H4B 109.5 . . ?
H4A N8 H4B 109.5 . . ?
C00P N8 H4C 109.5 . . ?
H4A N8 H4C 109.5 . . ?
H4B N8 H4C 109.5 . . ?
N00A N3 C00W 120.2(6) . . ?
N009 N4 C011 120.7(6) . . ?
C00T N7 H3A 109.5 . . ?
C00T N7 H3B 109.5 . . ?
H3A N7 H3B 109.5 . . ?
C00T N7 H3C 109.5 . . ?
H3A N7 H3C 109.5 . . ?
H3B N7 H3C 109.5 . . ?
O00H N1 O1 122.3(7) . . ?
O00H N1 C00S 118.7(6) . . ?
O1 N1 C00S 119.0(6) . . ?
O00L N2 O2 122.4(7) . . ?
O00L N2 C00Y 118.9(7) . . ?
O2 N2 C00Y 118.8(6) . . ?
N8 C00P N007 120.9(6) . . ?
N8 C00P C00R 120.2(6) . . ?
N007 C00P C00R 118.9(6) . . ?
O003 C00Q N008 121.6(6) . . ?
O003 C00Q N007 119.1(6) . . ?
N008 C00Q N007 119.2(6) . . ?
N009 C00R C00P 116.9(6) . . ?
N009 C00R C00X 123.8(6) . . ?
C00P C00R C00X 119.3(6) . . ?
C00V C00S C010 123.5(7) . . ?
C00V C00S N1 118.6(6) . . ?
C010 C00S N1 117.9(6) . . ?
N7 C00T N00B 120.6(6) . . ?
N7 C00T C00U 120.9(6) . . ?
N00B C00T C00U 118.5(6) . . ?
N00A C00U C00T 116.7(6) . . ?
N00A C00U C015 123.2(6) . . ?
C00T C00U C015 120.0(6) . . ?
C00S C00V C012 118.3(6) . . ?
C00S C00V H00V 120.9 . . ?
C012 C00V H00V 120.9 . . ?
C019 C00W N3 115.8(6) . . ?
C019 C00W C014 121.1(7) . . ?
N3 C00W C014 123.1(6) . . ?
O006 C00X N008 121.3(6) . . ?
O006 C00X C00R 121.4(6) . . ?
N008 C00X C00R 117.3(6) . . ?
C016 C00Y C017 122.4(7) . . ?
C016 C00Y N2 119.7(7) . . ?
C017 C00Y N2 117.9(6) . . ?
O005 C00Z N9 121.8(6) . . ?
O005 C00Z N00B 119.5(6) . . ?
N9 C00Z N00B 118.7(6) . . ?
C00S C010 C013 117.8(6) . . ?
C00S C010 H010 121.1 . . ?
C013 C010 H010 121.1 . . ?
C013 C011 C012 121.8(7) . . ?
C013 C011 N4 115.7(6) . . ?
C012 C011 N4 122.4(6) . . ?
C00V C012 C011 119.2(6) . . ?
C00V C012 H012 120.4 . . ?
C011 C012 H012 120.4 . . ?
C011 C013 C010 119.3(6) . . ?
C011 C013 H013 120.3 . . ?
C010 C013 H013 120.3 . . ?
C016 C014 C00W 119.3(7) . . ?
C016 C014 H014 120.3 . . ?
C00W C014 H014 120.3 . . ?
O004 C015 N9 121.8(6) . . ?
O004 C015 C00U 122.0(6) . . ?
N9 C015 C00U 116.1(6) . . ?
C014 C016 C00Y 119.3(7) . . ?
C014 C016 H016 120.4 . . ?
C00Y C016 H016 120.4 . . ?
C019 C017 C00Y 117.7(7) . . ?
C019 C017 H017 121.2 . . ?
C00Y C017 H017 121.2 . . ?
N007 C018 H01A 109.5 . . ?
N007 C018 H01B 109.5 . . ?
H01A C018 H01B 109.5 . . ?
N007 C018 H01C 109.5 . . ?
H01A C018 H01C 109.5 . . ?
H01B C018 H01C 109.5 . . ?
C017 C019 C00W 120.1(7) . . ?
C017 C019 H019 119.9 . . ?
C00W C019 H019 119.9 . . ?
N9 C01A H01D 109.5 . . ?
N9 C01A H01E 109.5 . . ?
H01D C01A H01E 109.5 . . ?
N9 C01A H01F 109.5 . . ?
H01D C01A H01F 109.5 . . ?
H01E C01A H01F 109.5 . . ?
N00B C01B H01G 109.5 . . ?
N00B C01B H01H 109.5 . . ?
H01G C01B H01H 109.5 . . ?
N00B C01B H01I 109.5 . . ?
H01G C01B H01I 109.5 . . ?
H01H C01B H01I 109.5 . . ?
N008 C01C H01J 109.5 . . ?
N008 C01C H01K 109.5 . . ?
H01J C01C H01K 109.5 . . ?
N008 C01C H01L 109.5 . . ?
H01J C01C H01L 109.5 . . ?
H01K C01C H01L 109.5 . . ?

_refine_diff_density_max         0.877
_refine_diff_density_min         -0.304
_refine_diff_density_rms         0.075

