# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 1982371'
loop_
_audit_author_name
_audit_author_address
'Okky Dwichandra Putra'
;Tokyo Institute of Technology
Japan
;
_audit_update_record             
;
2020-02-06 deposited with the CCDC.	2020-03-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        'Ciprofloxacin Hydrochloride 1.43 Hydrate'
_chemical_name_common            'Ciprofloxacin Hydrochloride 1.43 Hydrate'
_chemical_melting_point          ?
_chemical_formula_moiety         'C17 H19 F N3 O3, 0.215(H4 O2), Cl, H2 O'
_chemical_formula_sum            'C17 H21.86 Cl F N3 O4.43'
_chemical_formula_weight         393.56

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/a'
_space_group_name_Hall           '-P 2yab'

_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+1/2, -z'
'-x, -y, -z'
'x-1/2, -y-1/2, z'

_cell_length_a                   7.02521(13)
_cell_length_b                   19.6681(4)
_cell_length_c                   12.9331(2)
_cell_angle_alpha                90
_cell_angle_beta                 90.7338(7)
_cell_angle_gamma                90
_cell_volume                     1786.85(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    20568
_cell_measurement_theta_min      3.418
_cell_measurement_theta_max      68.206

_exptl_crystal_description       needle
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.463
_exptl_crystal_F_000             825
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.115
_exptl_crystal_size_mid          0.095
_exptl_crystal_size_min          0.062
_exptl_absorpt_coefficient_mu    2.271
_shelx_estimated_absorpt_T_min   0.780
_shelx_estimated_absorpt_T_max   0.872
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.657
_exptl_absorpt_correction_T_max  0.869
_exptl_absorpt_process_details   'abscor, T.Higashi RIGAKU'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     1.54186
_diffrn_radiation_type           CuK\a
_diffrn_source                   'rotating anode X-ray'
_diffrn_measurement_device_type  'RIGAKU R-AXIS RAPID II'
_diffrn_measurement_method       ω-scan
_diffrn_detector_area_resol_mean 10.0
_diffrn_reflns_number            20568
_diffrn_reflns_av_unetI/netI     0.0174
_diffrn_reflns_av_R_equivalents  0.0302
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         3.418
_diffrn_reflns_theta_max         68.206
_diffrn_reflns_theta_full        67.686
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.991
_reflns_number_total             3247
_reflns_number_gt                2976
_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       RAPID-AUTO
_computing_cell_refinement       RAPID-AUTO
_computing_data_reduction        RAPID-AUTO
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_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)+(0.0597P)²+0.7477P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3247
_refine_ls_number_parameters     268
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0413
_refine_ls_R_factor_gt           0.0388
_refine_ls_wR_factor_ref         0.1068
_refine_ls_wR_factor_gt          0.1040
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_restrained_S_all      1.090
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
H3 H 0.106(4) 0.1543(13) 1.067(2) 0.058(7) Uiso 1 1 d . . . . .
H10 H 0.403(3) 0.4203(11) 0.3374(15) 0.037(5) Uiso 1 1 d . . . . .
H18 H 0.575(3) 0.3881(10) 0.2996(17) 0.042(6) Uiso 1 1 d . . . . .
C1 C 0.1314(2) 0.26336(8) 1.00770(11) 0.0224(3) Uani 1 1 d . . . . .
C2 C 0.1846(2) 0.21568(7) 0.92971(11) 0.0219(3) Uani 1 1 d . . . . .
C3 C 0.23772(19) 0.24476(7) 0.83098(11) 0.0208(3) Uani 1 1 d . . . . .
C4 C 0.2419(2) 0.31581(7) 0.81665(11) 0.0206(3) Uani 1 1 d . . . . .
C5 C 0.1347(2) 0.33186(8) 0.98815(11) 0.0223(3) Uani 1 1 d . . . . .
H5 H 0.0957 0.3619 1.0413 0.027 Uiso 1 1 calc R U . . .
C6 C 0.2864(2) 0.20230(7) 0.74760(11) 0.0221(3) Uani 1 1 d . . . . .
H6 H 0.2841 0.1543 0.7552 0.026 Uiso 1 1 calc R U . . .
C7 C 0.3368(2) 0.23087(8) 0.65612(11) 0.0227(3) Uani 1 1 d . . . . .
C8 C 0.3429(2) 0.30191(8) 0.63939(11) 0.0226(3) Uani 1 1 d . . . . .
C9 C 0.2938(2) 0.34377(8) 0.72102(11) 0.0230(3) Uani 1 1 d . . . . .
H9 H 0.2952 0.3917 0.7123 0.028 Uiso 1 1 calc R U . . .
C10 C 0.0680(2) 0.24033(8) 1.11078(12) 0.0259(3) Uani 1 1 d . . . . .
C11 C 0.1836(2) 0.43245(7) 0.88331(12) 0.0251(3) Uani 1 1 d . . . . .
H11 H 0.0752 0.4503 0.8405 0.030 Uiso 1 1 calc R U . . .
C12 C 0.3692(2) 0.46956(8) 0.87401(13) 0.0313(4) Uani 1 1 d . . . . .
H12A H 0.3744 0.5085 0.8257 0.038 Uiso 1 1 calc R U . . .
H12B H 0.4880 0.4426 0.8794 0.038 Uiso 1 1 calc R U . . .
C13 C 0.2518(3) 0.47727(9) 0.96987(13) 0.0337(4) Uani 1 1 d . . . . .
H13A H 0.2986 0.4551 1.0340 0.040 Uiso 1 1 calc R U . . .
H13B H 0.1850 0.5210 0.9804 0.040 Uiso 1 1 calc R U . . .
C14 C 0.2886(2) 0.31203(8) 0.45307(11) 0.0275(3) Uani 1 1 d . . . . .
H14A H 0.1795 0.3439 0.4512 0.033 Uiso 1 1 calc R U . . .
H14B H 0.2380 0.2652 0.4575 0.033 Uiso 1 1 calc R U . . .
C15 C 0.4031(2) 0.31968(8) 0.35549(12) 0.0293(4) Uani 1 1 d . . . . .
H15A H 0.5029 0.2842 0.3538 0.035 Uiso 1 1 calc R U . . .
H15B H 0.3186 0.3132 0.2945 0.035 Uiso 1 1 calc R U . . .
C16 C 0.5992(2) 0.40629(9) 0.44768(12) 0.0314(4) Uani 1 1 d . . . . .
H16A H 0.6418 0.4542 0.4439 0.038 Uiso 1 1 calc R U . . .
H16B H 0.7136 0.3772 0.4548 0.038 Uiso 1 1 calc R U . . .
C17 C 0.4749(3) 0.39700(8) 0.54128(12) 0.0326(4) Uani 1 1 d . . . . .
H17A H 0.5482 0.4078 0.6051 0.039 Uiso 1 1 calc R U . . .
H17B H 0.3642 0.4281 0.5369 0.039 Uiso 1 1 calc R U . . .
F1 F 0.39053(13) 0.18982(5) 0.57756(7) 0.0289(2) Uani 1 1 d . . . . .
N1 N 0.4939(2) 0.38815(7) 0.35029(10) 0.0281(3) Uani 1 1 d . . . . .
N2 N 0.40967(19) 0.32646(7) 0.54443(9) 0.0263(3) Uani 1 1 d . . . . .
N3 N 0.18978(17) 0.35878(6) 0.89816(9) 0.0216(3) Uani 1 1 d . . . . .
O1 O 0.18616(16) 0.15206(5) 0.94530(8) 0.0282(3) Uani 1 1 d . . . . .
O2 O 0.06308(17) 0.17344(6) 1.12466(9) 0.0308(3) Uani 1 1 d . . . . .
O3 O 0.02165(18) 0.27920(6) 1.17913(9) 0.0361(3) Uani 1 1 d . . . . .
O4 O 0.8521(2) 0.40000(8) 0.25343(14) 0.0555(4) Uani 1 1 d . . . . .
H1 H 0.947(4) 0.4269(15) 0.272(2) 0.083 Uiso 1 1 d . U . . .
H2 H 0.905(4) 0.3635(17) 0.231(2) 0.083 Uiso 1 1 d . U . . .
O5 O 0.0614(6) 0.4575(2) 0.5299(3) 0.0677(11) Uani 0.43 1 d D . P . .
H4A H 0.036(11) 0.479(4) 0.474(3) 0.102 Uiso 0.43 1 d D U P . .
H4B H -0.017(9) 0.475(3) 0.573(4) 0.102 Uiso 0.43 1 d D U P . .
Cl1 Cl 0.19963(7) 0.49945(2) 0.29646(4) 0.04526(17) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C5 1.371(2) . ?
C1 C2 1.431(2) . ?
C1 C10 1.482(2) . ?
C2 O1 1.2673(18) . ?
C2 C3 1.4522(19) . ?
C3 C6 1.409(2) . ?
C3 C4 1.410(2) . ?
C4 N3 1.4033(18) . ?
C4 C9 1.406(2) . ?
C5 N3 1.3402(19) . ?
C5 H5 0.9500 . ?
C6 C7 1.361(2) . ?
C6 H6 0.9500 . ?
C7 F1 1.3551(16) . ?
C7 C8 1.414(2) . ?
C8 C9 1.386(2) . ?
C8 N2 1.4059(19) . ?
C9 H9 0.9500 . ?
C10 O3 1.216(2) . ?
C10 O2 1.3284(19) . ?
C11 N3 1.4623(19) . ?
C11 C13 1.499(2) . ?
C11 C12 1.501(2) . ?
C11 H11 1.0000 . ?
C12 C13 1.506(2) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 N2 1.4744(19) . ?
C14 C15 1.513(2) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 N1 1.492(2) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 N1 1.496(2) . ?
C16 C17 1.513(2) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 N2 1.4619(19) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
N1 H10 0.91(2) . ?
N1 H18 0.87(2) . ?
O2 H3 0.89(3) . ?
O4 H1 0.88(3) . ?
O4 H2 0.86(3) . ?
O5 H4A 0.85(2) . ?
O5 H4B 0.86(2) . ?

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 C1 C2 120.60(13) . . ?
C5 C1 C10 118.17(13) . . ?
C2 C1 C10 121.21(13) . . ?
O1 C2 C1 122.47(13) . . ?
O1 C2 C3 121.80(13) . . ?
C1 C2 C3 115.73(13) . . ?
C6 C3 C4 118.75(13) . . ?
C6 C3 C2 120.46(13) . . ?
C4 C3 C2 120.79(13) . . ?
N3 C4 C9 119.89(13) . . ?
N3 C4 C3 119.48(13) . . ?
C9 C4 C3 120.62(13) . . ?
N3 C5 C1 123.64(14) . . ?
N3 C5 H5 118.2 . . ?
C1 C5 H5 118.2 . . ?
C7 C6 C3 119.27(14) . . ?
C7 C6 H6 120.4 . . ?
C3 C6 H6 120.4 . . ?
F1 C7 C6 118.94(13) . . ?
F1 C7 C8 117.68(13) . . ?
C6 C7 C8 123.33(13) . . ?
C9 C8 N2 123.40(14) . . ?
C9 C8 C7 117.52(13) . . ?
N2 C8 C7 118.94(13) . . ?
C8 C9 C4 120.50(14) . . ?
C8 C9 H9 119.7 . . ?
C4 C9 H9 119.7 . . ?
O3 C10 O2 121.12(14) . . ?
O3 C10 C1 123.23(14) . . ?
O2 C10 C1 115.65(13) . . ?
N3 C11 C13 118.43(13) . . ?
N3 C11 C12 117.92(13) . . ?
C13 C11 C12 60.27(11) . . ?
N3 C11 H11 116.2 . . ?
C13 C11 H11 116.2 . . ?
C12 C11 H11 116.2 . . ?
C11 C12 C13 59.80(11) . . ?
C11 C12 H12A 117.8 . . ?
C13 C12 H12A 117.8 . . ?
C11 C12 H12B 117.8 . . ?
C13 C12 H12B 117.8 . . ?
H12A C12 H12B 114.9 . . ?
C11 C13 C12 59.93(10) . . ?
C11 C13 H13A 117.8 . . ?
C12 C13 H13A 117.8 . . ?
C11 C13 H13B 117.8 . . ?
C12 C13 H13B 117.8 . . ?
H13A C13 H13B 114.9 . . ?
N2 C14 C15 109.99(13) . . ?
N2 C14 H14A 109.7 . . ?
C15 C14 H14A 109.7 . . ?
N2 C14 H14B 109.7 . . ?
C15 C14 H14B 109.7 . . ?
H14A C14 H14B 108.2 . . ?
N1 C15 C14 111.08(13) . . ?
N1 C15 H15A 109.4 . . ?
C14 C15 H15A 109.4 . . ?
N1 C15 H15B 109.4 . . ?
C14 C15 H15B 109.4 . . ?
H15A C15 H15B 108.0 . . ?
N1 C16 C17 111.14(14) . . ?
N1 C16 H16A 109.4 . . ?
C17 C16 H16A 109.4 . . ?
N1 C16 H16B 109.4 . . ?
C17 C16 H16B 109.4 . . ?
H16A C16 H16B 108.0 . . ?
N2 C17 C16 108.74(13) . . ?
N2 C17 H17A 109.9 . . ?
C16 C17 H17A 109.9 . . ?
N2 C17 H17B 109.9 . . ?
C16 C17 H17B 109.9 . . ?
H17A C17 H17B 108.3 . . ?
C15 N1 C16 112.61(12) . . ?
C15 N1 H10 109.6(13) . . ?
C16 N1 H10 109.0(13) . . ?
C15 N1 H18 108.5(14) . . ?
C16 N1 H18 108.0(14) . . ?
H10 N1 H18 109.0(19) . . ?
C8 N2 C17 117.29(12) . . ?
C8 N2 C14 116.00(12) . . ?
C17 N2 C14 109.77(12) . . ?
C5 N3 C4 119.70(13) . . ?
C5 N3 C11 119.80(12) . . ?
C4 N3 C11 120.38(12) . . ?
C10 O2 H3 107.4(16) . . ?
H1 O4 H2 105(3) . . ?
H4A O5 H4B 102(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
C5 C1 C2 O1 178.94(14) . . . . ?
C10 C1 C2 O1 -2.2(2) . . . . ?
C5 C1 C2 C3 -0.9(2) . . . . ?
C10 C1 C2 C3 177.93(12) . . . . ?
O1 C2 C3 C6 2.3(2) . . . . ?
C1 C2 C3 C6 -177.85(13) . . . . ?
O1 C2 C3 C4 -177.58(13) . . . . ?
C1 C2 C3 C4 2.26(19) . . . . ?
C6 C3 C4 N3 178.61(12) . . . . ?
C2 C3 C4 N3 -1.5(2) . . . . ?
C6 C3 C4 C9 0.0(2) . . . . ?
C2 C3 C4 C9 179.84(13) . . . . ?
C2 C1 C5 N3 -1.4(2) . . . . ?
C10 C1 C5 N3 179.77(13) . . . . ?
C4 C3 C6 C7 0.3(2) . . . . ?
C2 C3 C6 C7 -179.57(13) . . . . ?
C3 C6 C7 F1 177.48(12) . . . . ?
C3 C6 C7 C8 -0.2(2) . . . . ?
F1 C7 C8 C9 -177.95(12) . . . . ?
C6 C7 C8 C9 -0.3(2) . . . . ?
F1 C7 C8 N2 -2.1(2) . . . . ?
C6 C7 C8 N2 175.57(14) . . . . ?
N2 C8 C9 C4 -175.09(13) . . . . ?
C7 C8 C9 C4 0.5(2) . . . . ?
N3 C4 C9 C8 -179.05(13) . . . . ?
C3 C4 C9 C8 -0.4(2) . . . . ?
C5 C1 C10 O3 -1.2(2) . . . . ?
C2 C1 C10 O3 179.95(15) . . . . ?
C5 C1 C10 O2 178.40(13) . . . . ?
C2 C1 C10 O2 -0.5(2) . . . . ?
N3 C11 C12 C13 -108.54(15) . . . . ?
N3 C11 C13 C12 107.69(15) . . . . ?
N2 C14 C15 N1 -54.99(17) . . . . ?
N1 C16 C17 N2 57.79(18) . . . . ?
C14 C15 N1 C16 49.93(18) . . . . ?
C17 C16 N1 C15 -51.55(18) . . . . ?
C9 C8 N2 C17 15.8(2) . . . . ?
C7 C8 N2 C17 -159.79(14) . . . . ?
C9 C8 N2 C14 -116.67(16) . . . . ?
C7 C8 N2 C14 67.75(18) . . . . ?
C16 C17 N2 C8 161.01(14) . . . . ?
C16 C17 N2 C14 -63.79(17) . . . . ?
C15 C14 N2 C8 -161.31(13) . . . . ?
C15 C14 N2 C17 62.85(17) . . . . ?
C1 C5 N3 C4 2.2(2) . . . . ?
C1 C5 N3 C11 178.33(14) . . . . ?
C9 C4 N3 C5 177.91(13) . . . . ?
C3 C4 N3 C5 -0.8(2) . . . . ?
C9 C4 N3 C11 1.8(2) . . . . ?
C3 C4 N3 C11 -176.83(13) . . . . ?
C13 C11 N3 C5 42.8(2) . . . . ?
C12 C11 N3 C5 112.23(15) . . . . ?
C13 C11 N3 C4 -141.13(14) . . . . ?
C12 C11 N3 C4 -71.70(18) . . . . ?

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
N1 H10 Cl1 0.91(2) 2.17(2) 3.0847(15) 175.5(18) .
N1 H18 O2 0.87(2) 2.57(2) 3.2023(17) 130.2(18) 4_664
N1 H18 O4 0.87(2) 2.05(2) 2.835(2) 148(2) .
C11 H11 Cl1 1.00 2.78 3.7800(16) 173.9 3_566
C12 H12B O1 0.99 2.47 3.388(2) 154.0 4_665
C14 H14A O5 0.99 2.60 3.430(4) 141.8 .
C14 H14B F1 0.99 2.39 2.9753(19) 117.2 .
C15 H15A O3 0.99 2.58 3.1188(19) 113.8 4_664
C16 H16B F1 0.99 2.40 3.2395(19) 142.4 4_665
O4 H1 Cl1 0.88(3) 2.29(3) 3.1721(15) 172(3) 1_655
O4 H2 O3 0.86(3) 1.97(3) 2.8312(19) 179(3) 1_654
C5 H5 O3 0.95 2.47 2.8025(18) 100.2 .

_refine_diff_density_max         0.487
_refine_diff_density_min         -0.373
_refine_diff_density_rms         0.056

####################################################################### 
# 
# 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_shelx_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1982376'
loop_
_audit_author_name
_audit_author_address
'Okky Dwichandra Putra'
;Tokyo Institute of Technology
Japan
;
_audit_update_record             
;
2020-02-06 deposited with the CCDC.	2020-03-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        'Ciprofloxacin Hydrochloride Anhydrous Form II'
_chemical_name_common            'Ciprofloxacin Hydrochloride Anhydrous Form II'
_chemical_formula_moiety         ' C17 H19 F N3 O3, Cl  '
_chemical_formula_sum            'C17 H19 Cl F N3 O3'
_exptl_crystal_recrystallization_method 'Diffusion method using Ethanol-Acetone'
_chemical_melting_point          ?

_exptl_crystal_description       needle
_exptl_crystal_colour            colorless
_diffrn_ambient_temperature      173(2)
_diffrn_ambient_pressure         101.3
_chemical_formula_weight         367.80

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   12.4523(2)
_cell_length_b                   6.91819(13)
_cell_length_c                   19.4137(4)
_cell_angle_alpha                90
_cell_angle_beta                 101.2940(9)
_cell_angle_gamma                90
_cell_volume                     1640.05(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    17887
_cell_measurement_theta_min      3.620
_cell_measurement_theta_max      68.240
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.490
_exptl_crystal_F_000             768
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.152
_exptl_crystal_size_mid          0.052
_exptl_crystal_size_min          0.031
_exptl_absorpt_coefficient_mu    2.368
_shelx_estimated_absorpt_T_min   0.715
_shelx_estimated_absorpt_T_max   0.930
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.781
_exptl_absorpt_correction_T_max  0.929
_exptl_absorpt_process_details   'abscor, T.Higashi RIGAKU'
_exptl_absorpt_special_details   ?
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54186
_diffrn_source                   'rotating anode X-ray'
_diffrn_source_type              RIGAKU
_diffrn_measurement_device_type  'RIGAKU R-AXIS RAPID II'
_diffrn_measurement_method       ω-scan
_diffrn_detector_area_resol_mean 10.0
_diffrn_reflns_number            17887
_diffrn_reflns_av_unetI/netI     0.0401
_diffrn_reflns_av_R_equivalents  0.0438
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         3.620
_diffrn_reflns_theta_max         68.240
_diffrn_reflns_theta_full        67.686
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             2980
_reflns_number_gt                2283
_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       'RAPID AUTO'
_computing_cell_refinement       'RAPID AUTO'
_computing_data_reduction        'RAPID AUTO'
_computing_structure_solution    'SHELXS-2013/7 (Sheldrick, 2013)'
_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)+(0.0705P)²+0.2511P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2980
_refine_ls_number_parameters     239
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0624
_refine_ls_R_factor_gt           0.0497
_refine_ls_wR_factor_ref         0.1396
_refine_ls_wR_factor_gt          0.1284
_refine_ls_goodness_of_fit_ref   1.141
_refine_ls_restrained_S_all      1.141
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
H1B H 0.996(3) 0.744(4) -0.1885(15) 0.053(9) Uiso 1 1 d . . . . .
H1A H 0.912(3) 0.585(5) -0.2153(17) 0.067(10) Uiso 1 1 d . . . . .
H3 H 0.383(3) 0.658(5) 0.1153(18) 0.078(12) Uiso 1 1 d . . . . .
Cl1 Cl 0.85801(6) 0.14352(12) 0.21451(4) 0.0497(3) Uani 1 1 d . . . . .
C1 C 0.78378(18) 0.8185(3) 0.03193(12) 0.0277(5) Uani 1 1 d . . . . .
C2 C 0.69704(19) 0.7804(3) 0.06216(12) 0.0274(5) Uani 1 1 d . . . . .
H2 H 0.7075 0.7588 0.1113 0.033 Uiso 1 1 calc R U . . .
C3 C 0.59040(18) 0.7729(3) 0.01999(11) 0.0237(5) Uani 1 1 d . . . . .
C4 C 0.57851(18) 0.8118(3) -0.05173(11) 0.0220(5) Uani 1 1 d . . . . .
C5 C 0.66929(19) 0.8597(3) -0.08100(12) 0.0251(5) Uani 1 1 d . . . . .
H5 H 0.6585 0.8943 -0.1292 0.030 Uiso 1 1 calc R U . . .
C6 C 0.77532(18) 0.8577(3) -0.04068(12) 0.0249(5) Uani 1 1 d . . . . .
C7 C 0.49682(19) 0.7261(3) 0.05085(11) 0.0248(5) Uani 1 1 d . . . . .
C8 C 0.39330(18) 0.7146(3) 0.00347(11) 0.0233(5) Uani 1 1 d . . . . .
C9 C 0.38655(18) 0.7510(3) -0.06667(12) 0.0247(5) Uani 1 1 d . . . . .
H9 H 0.3168 0.7440 -0.0969 0.030 Uiso 1 1 calc R U . . .
C10 C 0.2913(2) 0.6627(3) 0.02846(13) 0.0291(6) Uani 1 1 d . . . . .
C11 C 0.45866(19) 0.8371(3) -0.16982(11) 0.0261(5) Uani 1 1 d . . . . .
H11 H 0.4518 0.9766 -0.1835 0.031 Uiso 1 1 calc R U . . .
C12 C 0.5139(2) 0.7094(4) -0.21482(12) 0.0309(6) Uani 1 1 d . . . . .
H12A H 0.5414 0.7702 -0.2542 0.037 Uiso 1 1 calc R U . . .
H12B H 0.5589 0.6009 -0.1917 0.037 Uiso 1 1 calc R U . . .
C13 C 0.3924(2) 0.6980(4) -0.22013(13) 0.0343(6) Uani 1 1 d . . . . .
H13A H 0.3450 0.7518 -0.2628 0.041 Uiso 1 1 calc R U . . .
H13B H 0.3626 0.5825 -0.2003 0.041 Uiso 1 1 calc R U . . .
C14 C 0.96228(19) 0.7684(4) -0.05426(13) 0.0327(6) Uani 1 1 d . . . . .
H14A H 0.9699 0.7138 -0.0064 0.039 Uiso 1 1 calc R U . . .
H14B H 1.0299 0.8415 -0.0564 0.039 Uiso 1 1 calc R U . . .
C15 C 0.9492(2) 0.6051(4) -0.10727(13) 0.0355(6) Uani 1 1 d . . . . .
H15A H 1.0154 0.5226 -0.0983 0.043 Uiso 1 1 calc R U . . .
H15B H 0.8856 0.5243 -0.1022 0.043 Uiso 1 1 calc R U . . .
C16 C 0.8404(2) 0.8264(4) -0.19558(14) 0.0375(7) Uani 1 1 d . . . . .
H16A H 0.7698 0.7591 -0.1974 0.045 Uiso 1 1 calc R U . . .
H16B H 0.8391 0.8877 -0.2418 0.045 Uiso 1 1 calc R U . . .
C17 C 0.85533(19) 0.9807(4) -0.13860(12) 0.0319(6) Uani 1 1 d . . . . .
H17A H 0.9209 1.0588 -0.1416 0.038 Uiso 1 1 calc R U . . .
H17B H 0.7911 1.0680 -0.1473 0.038 Uiso 1 1 calc R U . . .
F1 F 0.88485(11) 0.8233(2) 0.07412(7) 0.0380(4) Uani 1 1 d . . . . .
N1 N 0.47410(15) 0.7963(3) -0.09487(9) 0.0238(4) Uani 1 1 d . . . . .
N2 N 0.86785(15) 0.9006(3) -0.06782(10) 0.0291(5) Uani 1 1 d . . . . .
N3 N 0.93239(19) 0.6839(4) -0.18033(12) 0.0366(5) Uani 1 1 d . . . . .
O1 O 0.50728(13) 0.6953(2) 0.11657(8) 0.0320(4) Uani 1 1 d . . . . .
O2 O 0.30464(16) 0.6390(2) 0.09825(9) 0.0347(4) Uani 1 1 d . . . . .
O3 O 0.20288(14) 0.6418(3) -0.00955(9) 0.0378(5) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.352(3) . ?
C1 F1 1.361(2) . ?
C1 C6 1.419(3) . ?
C2 C3 1.418(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.397(3) . ?
C3 C7 1.447(3) . ?
C4 C5 1.401(3) . ?
C4 N1 1.406(3) . ?
C5 C6 1.397(3) . ?
C5 H5 0.9500 . ?
C6 N2 1.390(3) . ?
C7 O1 1.275(3) . ?
C7 C8 1.432(3) . ?
C8 C9 1.371(3) . ?
C8 C10 1.490(3) . ?
C9 N1 1.349(3) . ?
C9 H9 0.9500 . ?
C10 O3 1.208(3) . ?
C10 O2 1.342(3) . ?
C11 N1 1.457(3) . ?
C11 C13 1.498(3) . ?
C11 C12 1.501(3) . ?
C11 H11 1.0000 . ?
C12 C13 1.498(3) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 N2 1.472(3) . ?
C14 C15 1.515(3) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 N3 1.495(3) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 N3 1.496(3) . ?
C16 C17 1.522(3) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 N2 1.461(3) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
N3 H1B 0.93(3) . ?
N3 H1A 0.96(3) . ?
O2 H3 0.97(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 F1 117.8(2) . . ?
C2 C1 C6 123.9(2) . . ?
F1 C1 C6 118.2(2) . . ?
C1 C2 C3 119.6(2) . . ?
C1 C2 H2 120.2 . . ?
C3 C2 H2 120.2 . . ?
C4 C3 C2 118.2(2) . . ?
C4 C3 C7 121.2(2) . . ?
C2 C3 C7 120.5(2) . . ?
C3 C4 C5 120.9(2) . . ?
C3 C4 N1 118.96(19) . . ?
C5 C4 N1 120.1(2) . . ?
C6 C5 C4 121.3(2) . . ?
C6 C5 H5 119.3 . . ?
C4 C5 H5 119.3 . . ?
N2 C6 C5 123.3(2) . . ?
N2 C6 C1 120.8(2) . . ?
C5 C6 C1 115.9(2) . . ?
O1 C7 C8 122.4(2) . . ?
O1 C7 C3 121.3(2) . . ?
C8 C7 C3 116.3(2) . . ?
C9 C8 C7 120.0(2) . . ?
C9 C8 C10 118.5(2) . . ?
C7 C8 C10 121.5(2) . . ?
N1 C9 C8 123.3(2) . . ?
N1 C9 H9 118.4 . . ?
C8 C9 H9 118.4 . . ?
O3 C10 O2 121.4(2) . . ?
O3 C10 C8 124.3(2) . . ?
O2 C10 C8 114.4(2) . . ?
N1 C11 C13 118.3(2) . . ?
N1 C11 C12 118.77(19) . . ?
C13 C11 C12 59.95(16) . . ?
N1 C11 H11 116.0 . . ?
C13 C11 H11 116.0 . . ?
C12 C11 H11 116.0 . . ?
C13 C12 C11 59.94(16) . . ?
C13 C12 H12A 117.8 . . ?
C11 C12 H12A 117.8 . . ?
C13 C12 H12B 117.8 . . ?
C11 C12 H12B 117.8 . . ?
H12A C12 H12B 114.9 . . ?
C11 C13 C12 60.11(15) . . ?
C11 C13 H13A 117.8 . . ?
C12 C13 H13A 117.8 . . ?
C11 C13 H13B 117.8 . . ?
C12 C13 H13B 117.8 . . ?
H13A C13 H13B 114.9 . . ?
N2 C14 C15 111.46(19) . . ?
N2 C14 H14A 109.3 . . ?
C15 C14 H14A 109.3 . . ?
N2 C14 H14B 109.3 . . ?
C15 C14 H14B 109.3 . . ?
H14A C14 H14B 108.0 . . ?
N3 C15 C14 110.4(2) . . ?
N3 C15 H15A 109.6 . . ?
C14 C15 H15A 109.6 . . ?
N3 C15 H15B 109.6 . . ?
C14 C15 H15B 109.6 . . ?
H15A C15 H15B 108.1 . . ?
N3 C16 C17 109.8(2) . . ?
N3 C16 H16A 109.7 . . ?
C17 C16 H16A 109.7 . . ?
N3 C16 H16B 109.7 . . ?
C17 C16 H16B 109.7 . . ?
H16A C16 H16B 108.2 . . ?
N2 C17 C16 113.1(2) . . ?
N2 C17 H17A 109.0 . . ?
C16 C17 H17A 109.0 . . ?
N2 C17 H17B 109.0 . . ?
C16 C17 H17B 109.0 . . ?
H17A C17 H17B 107.8 . . ?
C9 N1 C4 120.16(19) . . ?
C9 N1 C11 119.40(18) . . ?
C4 N1 C11 120.38(18) . . ?
C6 N2 C17 119.59(18) . . ?
C6 N2 C14 119.5(2) . . ?
C17 N2 C14 109.76(18) . . ?
C15 N3 C16 112.78(19) . . ?
C15 N3 H1B 110.9(18) . . ?
C16 N3 H1B 108.3(18) . . ?
C15 N3 H1A 112.4(19) . . ?
C16 N3 H1A 104.0(19) . . ?
H1B N3 H1A 108(3) . . ?
C10 O2 H3 104(2) . . ?

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
F1 C1 C2 C3 -179.6(2) . . . . ?
C6 C1 C2 C3 1.8(4) . . . . ?
C1 C2 C3 C4 -2.1(3) . . . . ?
C1 C2 C3 C7 178.0(2) . . . . ?
C2 C3 C4 C5 -0.9(3) . . . . ?
C7 C3 C4 C5 179.1(2) . . . . ?
C2 C3 C4 N1 177.1(2) . . . . ?
C7 C3 C4 N1 -2.9(3) . . . . ?
C3 C4 C5 C6 4.3(3) . . . . ?
N1 C4 C5 C6 -173.70(19) . . . . ?
C4 C5 C6 N2 178.7(2) . . . . ?
C4 C5 C6 C1 -4.4(3) . . . . ?
C2 C1 C6 N2 178.3(2) . . . . ?
F1 C1 C6 N2 -0.2(3) . . . . ?
C2 C1 C6 C5 1.4(3) . . . . ?
F1 C1 C6 C5 -177.13(19) . . . . ?
C4 C3 C7 O1 -178.2(2) . . . . ?
C2 C3 C7 O1 1.7(3) . . . . ?
C4 C3 C7 C8 2.4(3) . . . . ?
C2 C3 C7 C8 -177.6(2) . . . . ?
O1 C7 C8 C9 179.4(2) . . . . ?
C3 C7 C8 C9 -1.3(3) . . . . ?
O1 C7 C8 C10 -0.9(3) . . . . ?
C3 C7 C8 C10 178.4(2) . . . . ?
C7 C8 C9 N1 0.8(3) . . . . ?
C10 C8 C9 N1 -179.0(2) . . . . ?
C9 C8 C10 O3 3.5(3) . . . . ?
C7 C8 C10 O3 -176.3(2) . . . . ?
C9 C8 C10 O2 -176.9(2) . . . . ?
C7 C8 C10 O2 3.4(3) . . . . ?
N1 C11 C12 C13 107.9(2) . . . . ?
N1 C11 C13 C12 -108.6(2) . . . . ?
N2 C14 C15 N3 56.4(3) . . . . ?
N3 C16 C17 N2 -54.3(3) . . . . ?
C8 C9 N1 C4 -1.2(3) . . . . ?
C8 C9 N1 C11 -178.6(2) . . . . ?
C3 C4 N1 C9 2.2(3) . . . . ?
C5 C4 N1 C9 -179.7(2) . . . . ?
C3 C4 N1 C11 179.6(2) . . . . ?
C5 C4 N1 C11 -2.3(3) . . . . ?
C13 C11 N1 C9 -49.0(3) . . . . ?
C12 C11 N1 C9 -118.3(2) . . . . ?
C13 C11 N1 C4 133.7(2) . . . . ?
C12 C11 N1 C4 64.3(3) . . . . ?
C5 C6 N2 C17 9.8(3) . . . . ?
C1 C6 N2 C17 -166.8(2) . . . . ?
C5 C6 N2 C14 -130.3(2) . . . . ?
C1 C6 N2 C14 53.1(3) . . . . ?
C16 C17 N2 C6 -85.7(3) . . . . ?
C16 C17 N2 C14 58.0(2) . . . . ?
C15 C14 N2 C6 85.1(3) . . . . ?
C15 C14 N2 C17 -58.5(3) . . . . ?
C14 C15 N3 C16 -53.4(3) . . . . ?
C17 C16 N3 C15 51.6(3) . . . . ?

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
N3 H1A Cl1 0.96(3) 2.11(4) 3.069(3) 174(3) 4_565
O2 H3 O1 0.97(4) 1.57(4) 2.509(2) 161(3) .
C12 H12A O1 0.99 2.47 3.324(3) 143.8 4_575
C14 H14A F1 0.99 2.19 2.868(3) 124.6 .
C9 H9 O3 0.95 2.52 2.833(3) 99.5 .
C14 H14B O3 0.99 2.57 3.079(3) 111.8 1_655

_refine_diff_density_max         0.326
_refine_diff_density_min         -0.317
_refine_diff_density_rms         0.062

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_h-m   'P 21/c'
_symmetry_int_tables_number      14
_chemical_absolute_configuration syn

####################################################################### 
# 
# 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_CPFX_publ
_database_code_depnum_ccdc_archive 'CCDC 1982374'
loop_
_audit_author_name
_audit_author_address
'Okky Dwichandra Putra'
;Tokyo Institute of Technology
Japan
;
_audit_update_record             
;
2020-02-06 deposited with the CCDC.	2020-03-20 downloaded from the CCDC.
;

_pd_block_id                     2016-04-11T14:27|CPFX||

_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_creation_date             2016-04-11T14:27

#=============================================================================
# 5. OVERALL REFINEMENT & COMPUTING DETAILS

_refine_special_details          
'Structure was solved from Powder X-ray diffraction data'
_pd_proc_ls_special_details      
; ?
;

# The following items are used to identify the programs used.
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_ls_weighting_scheme      ?
_refine_ls_weighting_details     ?
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_extinction_method     ?
_refine_ls_extinction_coef       ?
_refine_ls_number_constraints    ?

_refine_ls_restrained_S_all      ?
_refine_ls_restrained_S_obs      ?

#==============================================================================
# 6. SAMPLE PREPARATION DATA

# (In the unusual case where multiple samples are used in a single
#  Rietveld study, this information should be moved into the phase
#  blocks)

# The following three fields describe the preparation of the material.
# The cooling rate is in K/min.  The pressure at which the sample was
# prepared is in kPa.  The temperature of preparation is in K.

_pd_prep_cool_rate               ?
_pd_prep_pressure                ?
_pd_prep_temperature             ?

_pd_char_colour                  ? # use ICDD colour descriptions
_refine_ls_shift/su_max          0.04
_refine_ls_shift/su_mean         0.00
_computing_structure_refinement  GSAS
_refine_ls_number_parameters     174
_refine_ls_goodness_of_fit_all   1.74
_refine_ls_number_restraints     145
_refine_ls_matrix_type           full
#==============================================================================
# 7. CHEMICAL, STRUCTURAL AND CRYSTAL DATA

_pd_char_particle_morphology     ?

_chemical_name_systematic        'Ciprfloxacin Hydrochloride Anhydrous Form I'
_chemical_name_common            'Ciprfloxacin Hydrochloride Anhydrous Form I'
_chemical_formula_moiety         'C17 H19 F N3 O3, Cl'

# If you change Z, be sure to change all 3 of the following
_chemical_formula_sum            'C17 H19 Cl F N3 O3'
_chemical_compound_source        ? # for minerals and
_chemical_formula_structural     ?
_chemical_formula_analytical     ?
_exptl_crystal_recrystallization_method 'Heating from 1.43 Hydrate'
_chemical_melting_point          ?
_exptl_crystal_colour            colorless

_diffrn_ambient_temperature      298
_diffrn_ambient_pressure         101.3
# natural products
_symmetry_space_group_name_Hall  '-P 2ac 2ab'

_exptl_crystal_F_000             ?
_exptl_crystal_density_diffrn    1.408
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?

_cell_measurement_temperature    298

_cell_special_details            
; ?
;

_geom_special_details            ?

# The following item identifies the program(s) used (if appropriate).
_computing_structure_solution    ?

#==============================================================================

# 8. Phase information from GSAS

_pd_phase_name                   'from C:/data/powder/PF/20140311/CPFX.cif'
_cell_length_a                   18.1041(6)
_cell_length_b                   7.30090(17)
_cell_length_c                   26.2525(10)
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_volume                     3469.95(26)
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P b c a'
_symmetry_int_tables_number      61
_chemical_absolute_configuration syn
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x+1/2,+y+1/2,+z
3 +x,-y+1/2,+z+1/2
4 -x+1/2,-y,+z+1/2
-1 -x,-y,-z
-2 +x+1/2,-y+1/2,-z
-3 -x,+y+1/2,-z+1/2
-4 +x+1/2,+y,-z+1/2

# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS


loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_thermal_displace_type
_atom_site_U_iso_or_equiv
_atom_site_symmetry_multiplicity
Cl Cl1 0.98932(27) 0.5329(5) 0.69193(22) 1.0 Uiso 0.0430(12) 8
O O2 -0.2490(4) -0.0616(5) 1.18171(26) 1.0 Uiso 0.0302(12) 8
O O3 -0.35557(34) 0.0605(6) 1.16522(29) 1.0 Uiso 0.0302(12) 8
C C4 -0.28685(33) 0.0241(4) 1.15198(19) 1.0 Uiso 0.0302(12) 8
C C5 -0.25995(32) 0.08956(29) 1.10203(19) 1.0 Uiso 0.0302(12) 8
C C6 -0.30819(32) 0.14182(28) 1.06091(20) 1.0 Uiso 0.0302(12) 8
O O7 -0.37754(32) 0.1449(4) 1.06610(32) 1.0 Uiso 0.0302(12) 8
C C8 -0.27390(34) 0.19176(27) 1.01254(20) 1.0 Uiso 0.0302(12) 8
C C9 -0.31586(29) 0.24497(29) 0.96975(21) 1.0 Uiso 0.0302(12) 8
C C10 -0.28169(33) 0.29021(30) 0.92550(21) 1.0 Uiso 0.0302(12) 8
F F11 -0.3198(4) 0.3385(10) 0.88310(26) 1.0 Uiso 0.0302(12) 8
C C12 -0.20380(34) 0.28724(30) 0.91939(20) 1.0 Uiso 0.0302(12) 8
N N13 -0.1749(4) 0.3348(11) 0.87146(21) 1.0 Uiso 0.0302(12) 8
C C14 -0.19733(27) 0.2238(6) 0.82773(33) 1.0 Uiso 0.0302(12) 8
C C15 -0.17655(35) 0.3218(8) 0.77876(24) 1.0 Uiso 0.0302(12) 8
N N16 -0.0959(4) 0.3646(10) 0.77771(26) 1.0 Uiso 0.0302(12) 8
C C17 -0.07340(26) 0.4786(5) 0.82198(34) 1.0 Uiso 0.0302(12) 8
C C18 -0.09544(31) 0.3791(8) 0.86991(25) 1.0 Uiso 0.0302(12) 8
C C19 -0.16254(32) 0.23489(31) 0.96141(22) 1.0 Uiso 0.0302(12) 8
C C20 -0.19649(34) 0.18720(28) 1.00786(21) 1.0 Uiso 0.0302(12) 8
N N21 -0.15298(27) 0.13506(31) 1.04957(23) 1.0 Uiso 0.0301(12) 8
C C22 -0.07216(28) 0.1219(11) 1.0450(4) 1.0 Uiso 0.0636(12) 8
C C23 -0.0203(4) 0.1988(21) 1.08373(26) 1.0 Uiso 0.0636(12) 8
C C24 -0.03565(28) 0.3014(16) 1.0351(6) 1.0 Uiso 0.0636(12) 8
C C25 -0.18519(32) 0.08954(30) 1.09373(21) 1.0 Uiso 0.0302(12) 8
H H26 -0.3821(4) 0.1213(7) 1.1439(4) 1.0 Uiso 0.0358(14) 8
H H27 -0.36862(29) 0.2477(4) 0.97329(30) 1.0 Uiso 0.0358(14) 8
H H28 -0.1732(6) 0.1069(7) 0.8296(4) 1.0 Uiso 0.0358(14) 8
H H29 -0.24971(31) 0.2033(12) 0.8276(5) 1.0 Uiso 0.0358(14) 8
H H30 -0.1991(6) 0.4398(11) 0.77462(31) 1.0 Uiso 0.0358(14) 8
H H31 -0.1827(5) 0.2424(14) 0.74993(30) 1.0 Uiso 0.0358(14) 8
H H32 -0.0838(7) 0.4302(19) 0.75087(30) 1.0 Uiso 0.0358(14) 8
H H33 -0.0669(4) 0.2696(15) 0.7728(5) 1.0 Uiso 0.0358(14) 8
H H34 -0.02053(28) 0.4882(11) 0.8210(5) 1.0 Uiso 0.0358(14) 8
H H35 -0.0939(5) 0.5979(6) 0.8159(4) 1.0 Uiso 0.0358(14) 8
H H36 -0.0790(5) 0.4500(15) 0.89855(33) 1.0 Uiso 0.0358(14) 8
H H37 -0.0599(5) 0.2818(12) 0.8716(4) 1.0 Uiso 0.0358(14) 8
H H38 -0.1098(5) 0.224(12) 0.9599(11) 1.0 Uiso 0.0358(14) 8
H H39 -0.0536(4) 0.0177(20) 1.0267(8) 1.0 Uiso 0.6738(14) 8
H H40 0.00271(27) 0.3032(29) 1.0099(6) 1.0 Uiso 0.6738(14) 8
H H41 -0.0654(4) 0.4102(16) 1.0352(10) 1.0 Uiso 0.6738(14) 8
H H42 -0.0355(7) 0.245(4) 1.11635(35) 1.0 Uiso 0.6738(14) 8
H H43 0.0256(5) 0.1336(25) 1.0863(5) 1.0 Uiso 0.6738(14) 8
H H44 -0.1565(5) 0.041(7) 1.1213(8) 1.0 Uiso 0.0358(14) 8
_chemical_formula_weight         367.81
_cell_formula_units_Z            8

# MOLECULAR GEOMETRY

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cl1 H32 2.170(6) . 1_655 N
O2 C4 1.2127(8) . 1_555 N
O3 C4 1.3188(8) . 1_555 N
O3 H26 0.8600(4) . 1_555 N
C4 O2 1.2127(8) . 1_555 N
C4 O3 1.3188(8) . 1_555 N
C4 C5 1.4784(8) . 1_555 N
C5 C4 1.4784(8) . 1_555 N
C5 C6 1.4398(8) . 1_555 N
C5 C25 1.3709(8) . 1_555 N
C6 C5 1.4398(8) . 1_555 N
C6 O7 1.2632(8) . 1_555 N
C6 C8 1.4597(8) . 1_555 N
O7 C6 1.2632(8) . 1_555 N
C8 C6 1.4597(8) . 1_555 N
C8 C9 1.4106(8) . 1_555 N
C8 C20 1.4072(8) . 1_555 N
C9 C8 1.4106(8) . 1_555 N
C9 C10 1.3568(8) . 1_555 N
C9 H27 0.9599(4) . 1_555 N
C10 C9 1.3568(8) . 1_555 N
C10 F11 1.3562(8) . 1_555 N
C10 C12 1.4194(8) . 1_555 N
F11 C10 1.3562(8) . 1_555 N
C12 C10 1.4194(8) . 1_555 N
C12 N13 1.4066(8) . 1_555 N
C12 C19 1.3860(8) . 1_555 N
N13 C12 1.4066(8) . 1_555 N
N13 C14 1.4632(8) . 1_555 N
N13 C18 1.4742(8) . 1_555 N
C14 N13 1.4632(8) . 1_555 N
C14 C15 1.5185(8) . 1_555 N
C14 H28 0.9600(4) . 1_555 N
C14 H29 0.9600(4) . 1_555 N
C15 C14 1.5185(8) . 1_555 N
C15 N16 1.4931(8) . 1_555 N
C15 H30 0.9600(4) . 1_555 N
C15 H31 0.9600(4) . 1_555 N
N16 C15 1.4931(8) . 1_555 N
N16 C17 1.4864(8) . 1_555 N
N16 H32 0.8800(4) . 1_555 N
N16 H33 0.8800(4) . 1_555 N
C17 N16 1.4864(8) . 1_555 N
C17 C18 1.5069(8) . 1_555 N
C17 H34 0.9600(4) . 1_555 N
C17 H35 0.9600(4) . 1_555 N
C18 N13 1.4742(8) . 1_555 N
C18 C17 1.5069(8) . 1_555 N
C18 H36 0.9600(4) . 1_555 N
C18 H37 0.9600(4) . 1_555 N
C19 C12 1.3860(8) . 1_555 N
C19 C20 1.4093(8) . 1_555 N
C19 H38 0.9600(4) . 1_555 N
C20 C8 1.4072(8) . 1_555 N
C20 C19 1.4093(8) . 1_555 N
C20 N21 1.4017(8) . 1_555 N
N21 C20 1.4017(8) . 1_555 N
N21 C22 1.4713(8) . 1_555 N
N21 C25 1.3396(8) . 1_555 N
C22 N21 1.4713(8) . 1_555 N
C22 C23 1.4948(8) . 1_555 N
C22 C24 1.4905(8) . 1_555 N
C22 H39 0.9600(4) . 1_555 N
C23 C22 1.4948(8) . 1_555 N
C23 C24 1.5064(8) . 1_555 N
C23 H42 0.9600(4) . 1_555 N
C23 H43 0.9600(4) . 1_555 N
C24 C22 1.4905(8) . 1_555 N
C24 C23 1.5064(8) . 1_555 N
C24 H40 0.9599(4) . 1_555 N
C24 H41 0.9600(4) . 1_555 N
C25 C5 1.3709(8) . 1_555 N
C25 N21 1.3396(8) . 1_555 N
C25 H44 0.9600(4) . 1_555 N
H26 O3 0.8600(4) . 1_555 N
H27 C9 0.9599(4) . 1_555 N
H28 C14 0.9600(4) . 1_555 N
H28 H29 1.5552(23) . 1_555 N
H29 C14 0.9600(4) . 1_555 N
H29 H28 1.5552(23) . 1_555 N
H30 C15 0.9600(4) . 1_555 N
H31 C15 0.9600(4) . 1_555 N
H32 Cl1 2.170(6) . 1_455 N
H32 N16 0.8800(4) . 1_555 N
H32 H33 1.3413(24) . 1_555 N
H33 N16 0.8800(4) . 1_555 N
H33 H32 1.3413(24) . 1_555 N
H34 C17 0.9600(4) . 1_555 N
H34 H35 1.5568(23) . 1_555 N
H35 C17 0.9600(4) . 1_555 N
H35 H34 1.5568(23) . 1_555 N
H36 C18 0.9600(4) . 1_555 N
H36 H37 1.4594(26) . 1_555 N
H37 C18 0.9600(4) . 1_555 N
H37 H36 1.4594(26) . 1_555 N
H38 C19 0.9600(4) . 1_555 N
H39 C22 0.9600(4) . 1_555 N
H40 C24 0.9599(4) . 1_555 N
H41 C24 0.9600(4) . 1_555 N
H42 C23 0.9600(4) . 1_555 N
H43 C23 0.9600(4) . 1_555 N
H44 C25 0.9600(4) . 1_555 N

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
C4 O3 H26 117.35(24) 1_555 . 1_555 N
O2 C4 O3 117.9(5) 1_555 . 1_555 N
O2 C4 C5 123.4(5) 1_555 . 1_555 N
O3 C4 C5 118.6(5) 1_555 . 1_555 N
C4 C5 C6 123.4(4) 1_555 . 1_555 N
C4 C5 C25 117.78(35) 1_555 . 1_555 N
C6 C5 C25 118.67(34) 1_555 . 1_555 N
C5 C6 O7 121.8(4) 1_555 . 1_555 N
C5 C6 C8 117.42(34) 1_555 . 1_555 N
O7 C6 C8 120.8(4) 1_555 . 1_555 N
C6 C8 C9 122.2(4) 1_555 . 1_555 N
C6 C8 C20 119.6(4) 1_555 . 1_555 N
C9 C8 C20 118.25(30) 1_555 . 1_555 N
C8 C9 C10 120.22(26) 1_555 . 1_555 N
C8 C9 H27 117.66(22) 1_555 . 1_555 N
C10 C9 H27 122.11(22) 1_555 . 1_555 N
C9 C10 F11 122.3(4) 1_555 . 1_555 N
C9 C10 C12 123.09(32) 1_555 . 1_555 N
F11 C10 C12 114.6(4) 1_555 . 1_555 N
C10 C12 N13 117.9(4) 1_555 . 1_555 N
C10 C12 C19 116.73(32) 1_555 . 1_555 N
N13 C12 C19 125.4(4) 1_555 . 1_555 N
C12 N13 C14 117.5(5) 1_555 . 1_555 N
C12 N13 C18 116.2(5) 1_555 . 1_555 N
C14 N13 C18 111.8(5) 1_555 . 1_555 N
N13 C14 C15 109.53(31) 1_555 . 1_555 N
N13 C14 H28 108.99(23) 1_555 . 1_555 N
N13 C14 H29 111.36(23) 1_555 . 1_555 N
C15 C14 H28 110.43(23) 1_555 . 1_555 N
C15 C14 H29 108.33(23) 1_555 . 1_555 N
H28 C14 H29 108.20(23) 1_555 . 1_555 N
C14 C15 N16 110.89(33) 1_555 . 1_555 N
C14 C15 H30 114.44(22) 1_555 . 1_555 N
C14 C15 H31 110.75(22) 1_555 . 1_555 N
N16 C15 H30 103.03(23) 1_555 . 1_555 N
N16 C15 H31 103.06(23) 1_555 . 1_555 N
H30 C15 H31 113.77(23) 1_555 . 1_555 N
C15 N16 C17 111.78(33) 1_555 . 1_555 N
C15 N16 H32 111.90(23) 1_555 . 1_555 N
C15 N16 H33 114.99(23) 1_555 . 1_555 N
C17 N16 H32 104.64(24) 1_555 . 1_555 N
C17 N16 H33 113.07(23) 1_555 . 1_555 N
H32 N16 H33 99.30(23) 1_555 . 1_555 N
N16 C17 C18 108.06(33) 1_555 . 1_555 N
N16 C17 H34 107.03(23) 1_555 . 1_555 N
N16 C17 H35 105.78(23) 1_555 . 1_555 N
C18 C17 H34 108.78(23) 1_555 . 1_555 N
C18 C17 H35 118.30(23) 1_555 . 1_555 N
H34 C17 H35 108.35(23) 1_555 . 1_555 N
N13 C18 C17 112.77(30) 1_555 . 1_555 N
N13 C18 H36 113.46(23) 1_555 . 1_555 N
N13 C18 H37 119.42(23) 1_555 . 1_555 N
C17 C18 H36 108.17(24) 1_555 . 1_555 N
C17 C18 H37 102.57(23) 1_555 . 1_555 N
H36 C18 H37 98.95(23) 1_555 . 1_555 N
C12 C19 C20 121.45(29) 1_555 . 1_555 N
C12 C19 H38 121.90(23) 1_555 . 1_555 N
C20 C19 H38 116.59(23) 1_555 . 1_555 N
C8 C20 C19 120.27(32) 1_555 . 1_555 N
C8 C20 N21 119.87(27) 1_555 . 1_555 N
C19 C20 N21 119.87(33) 1_555 . 1_555 N
C20 N21 C22 120.8(4) 1_555 . 1_555 N
C20 N21 C25 119.92(12) 1_555 . 1_555 N
C22 N21 C25 119.2(4) 1_555 . 1_555 N
N21 C22 C23 122.98(34) 1_555 . 1_555 N
N21 C22 C24 113.44(35) 1_555 . 1_555 N
N21 C22 H39 116.17(23) 1_555 . 1_555 N
C23 C22 C24 60.61(4) 1_555 . 1_555 N
C23 C22 H39 114.71(23) 1_555 . 1_555 N
C24 C22 H39 117.05(24) 1_555 . 1_555 N
C22 C23 C24 59.55(4) 1_555 . 1_555 N
C22 C23 H42 123.85(23) 1_555 . 1_555 N
C22 C23 H43 113.93(23) 1_555 . 1_555 N
C24 C23 H42 122.00(23) 1_555 . 1_555 N
C24 C23 H43 117.76(23) 1_555 . 1_555 N
H42 C23 H43 111.07(19) 1_555 . 1_555 N
C22 C24 C23 59.84(4) 1_555 . 1_555 N
C22 C24 H40 116.92(12) 1_555 . 1_555 N
C22 C24 H41 118.55(21) 1_555 . 1_555 N
C23 C24 H40 117.25(12) 1_555 . 1_555 N
C23 C24 H41 120.92(20) 1_555 . 1_555 N
H40 C24 H41 113.36(10) 1_555 . 1_555 N
C5 C25 N21 124.55(27) 1_555 . 1_555 N
C5 C25 H44 114.51(23) 1_555 . 1_555 N
N21 C25 H44 120.61(24) 1_555 . 1_555 N


# Powder diffraction data for histogram  1
#==============================================================================
# 9. INSTRUMENT CHARACTERIZATION

_exptl_special_details           
; ?
;

# if regions of the data are excluded, the reason(s) are supplied here:
_pd_proc_info_excluded_regions   
; ?
;

# The following item is used to identify the equipment used to record
# the powder pattern when the diffractogram was measured at a laboratory
# other than the authors' home institution, e.g. when neutron or synchrotron
# radiation is used.

_pd_instr_location               
; ?
;
_pd_calibration_special_details  
# description of the method used
# to calibrate the instrument
; ?
;
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     1.196212
_diffrn_source                   'synchontron, KEK, Japan'
_diffrn_source_type              'KEK PF Beam line 04B2'
_diffrn_source_target            ?
_diffrn_measurement_device_type  'multiple-detector system'
_diffrn_detector                 ?
_diffrn_detector_type            ? # make or model of detector

_pd_meas_scan_method             ? # options are 'step', 'cont',
# 'tof', 'fixed' or
# 'disp' (= dispersive)
_pd_meas_special_details         
;  ?
;

# The following two items identify the program(s) used (if appropriate).
_computing_data_collection       ?
_computing_data_reduction        ?

# Describe any processing performed on the data, prior to refinement.
# For example: a manual Lp correction or a precomputed absorption correction
_pd_proc_info_data_reduction     ?

# The following item is used for angular dispersive measurements only.

_diffrn_radiation_monochromator  ?

# The following items are used to define the size of the instrument.
# Not all distances are appropriate for all instrument types.

_pd_instr_dist_src/mono          ?
_pd_instr_dist_mono/spec         ?
_pd_instr_dist_src/spec          ?
_pd_instr_dist_spec/anal         ?
_pd_instr_dist_anal/detc         ?
_pd_instr_dist_spec/detc         ?

# 10. Specimen size and mounting information

# The next three fields give the specimen dimensions in mm.  The equatorial
# plane contains the incident and diffracted beam.

_pd_spec_size_axial              ? # perpendicular to
# equatorial plane

_pd_spec_size_equat              ? # parallel to
# scattering vector
# in transmission

_pd_spec_size_thick              ? # parallel to
# scattering vector
# in reflection

_pd_spec_mounting                
# This field should be
# used to give details of the
# container.
; ?
;

_pd_spec_mount_mode              ? # options are 'reflection'
# or 'transmission'

_pd_spec_shape                   ? # options are 'cylinder'
# 'flat_sheet' or 'irregular'


loop_
_atom_type_symbol
_atom_type_number_in_cell
_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
Cl-1 8.0 0.000 0.000 18.2915 0.00660 7.20840 1.17170 6.53370 19.5424 2.33860
60.4486 -16.378 International_Tables_Vol_C
O 24.0 0.000 0.000 3.04850 13.2771 2.28680 5.70110 1.54630 0.32390 0.86700
32.9089 0.25080 International_Tables_Vol_C
C 136.0 0.000 0.000 2.31000 20.8439 1.02000 10.2075 1.58860 0.56870 0.86500
51.6512 0.21560 International_Tables_Vol_C
F 8.0 0.000 0.000 3.53920 10.2825 2.64120 4.29440 1.51700 0.26150 1.02430
26.1476 0.27760 International_Tables_Vol_C
N 24.0 0.000 0.000 12.2126 0.00570 3.13220 9.89330 2.01250 28.9975 1.16630
0.58260 -11.529 International_Tables_Vol_C
H 152.0 0.000 0.000 0.49300 10.5109 0.32291 26.1257 0.14019 3.14236 0.04081
57.7997 0.00304 International_Tables_Vol_C
_diffrn_radiation_polarisn_ratio 0.9
_pd_proc_ls_prof_R_factor        0.0530
_pd_proc_ls_prof_wR_factor       0.0746
_pd_proc_ls_prof_wR_expected     0.0467
_refine_ls_R_Fsqd_factor         0.08626

_pd_proc_ls_background_function  
;   GSAS Background function number 1 with 36 terms.
 Shifted Chebyshev function of 1st kind
      1:    322.789     2:   -190.403     3:    92.4369     4:   -53.5010    
      5:    41.0594     6:   -61.5204     7:    47.1743     8:   -15.4963    
      9:   -11.9148    10:    23.2382    11:  -0.351056    12:   -20.3517    
     13:    18.8221    14:   -2.72919    15:   -14.0325    16:    13.2607    
     17:  -0.694300    18:   -7.05537    19:    5.73535    20:   -1.70170    
     21:   -2.30549    22:   -1.47884    23:    2.14214    24:  -0.510942    
     25:   0.244662    26:  -0.404039    27:   -2.64398    28:   0.213078    
     29:    3.06889    30:   -2.37509    31:   0.385600    32:    1.67841    
     33:   -2.26890    34:   -1.86350    35:    5.09812    36:   -5.03861    
;

_exptl_absorpt_process_details   
;   GSAS Absorption/surface roughness correction: function number 0
 No correction is applied.
;
_exptl_absorpt_correction_T_min  1.00000
_exptl_absorpt_correction_T_max  1.00000
# Extinction correction
_gsas_exptl_extinct_corr_T_min   1.00000
_gsas_exptl_extinct_corr_T_max   1.00000
_pd_proc_ls_pref_orient_corr     
;   March-Dollase
 AXIS  1 Ratio=     0.844 Frac     0.968  h= 1.000  k= 1.000  l= 0.000
 AXIS  2 Ratio=     2.200 Frac     0.032  h= 0.000  k= 1.000  l= 0.000
 Prefered orientation correction range: Min=   0.82756, Max=   1.41083
;

_pd_proc_ls_profile_function     
;
 CW Profile function number 3 with  19 terms
 Pseudovoigt profile coefficients as parameterized in
 P. Thompson, D.E. Cox & J.B. Hastings (1987). J. Appl. Cryst.,20,79-83.
 Asymmetry correction of L.W. Finger, D.E. Cox & A. P. Jephcoat (1994).
 J. Appl. Cryst.,27,892-900.
 #1(GU)   =  464.020 #2(GV)   =    4.633 #3(GW)   =   -1.073
 #4(GP)   =    0.100 #5(LX)   =    2.330 #6(LY)   =    0.002
 #7(S/L)  =   0.0070 #8(H/L)  =   0.0085
 #9(trns) =     0.00 #10(shft)=   0.0000
 #11(stec)=     0.00 #12(ptec)=     0.00 #13(sfec)=     0.00
 #14(L11) =    0.037 #15(L22) =    0.496 #16(L33) =    0.001
 #17(L12) =    0.156 #18(L13) =   -0.009 #19(L23) =    0.024
 Peak tails are ignored  where the intensity is below 0.0100 times the peak
   Aniso. broadening axis   0.0   0.0   1.0
;
_pd_proc_ls_peak_cutoff          0.01000
_pd_proc_info_datetime           2016-04-11T14:27:02
_pd_calc_method                  'Rietveld Refinement'

#---- raw/calc data loop -----
_pd_meas_2theta_range_min        1.01
_pd_meas_2theta_range_max        99.98
_pd_meas_2theta_range_inc        0.01
_pd_proc_2theta_range_min        1.01825
_pd_proc_2theta_range_max        99.98825
_pd_proc_2theta_range_inc        0.01

loop_
_pd_meas_counts_total
_pd_proc_ls_weight
_pd_proc_intensity_bkg_calc
_pd_calc_intensity_total
802.0 0.001247 830.78473 830.78345
822.0 0.001217 824.74030 824.73926
818.0 0.001222 819.13904 819.13812
806.0 0.001241 813.95300 813.95233
796.0 0.001256 809.15570 809.15515
791.0 0.001264 804.72150 804.72107
798.0 0.001253 800.62622 800.62585
784.0 0.001276 796.84680 796.84662
773.0 0.001294 793.36169 793.36157
776.0 0.001289 790.14972 790.14966
785.0 0.001274 787.19116 787.19122
808.0 0.001238 784.46759 784.46771
789.0 0.001267 781.96112 781.96124
803.0 0.001245 779.65472 779.65491
791.0 0.001264 777.53278 777.53296
796.0 0.001256 775.58002 775.58020
794.0 0.001259 773.78217 773.78241
790.0 0.001266 772.12598 772.12622
775.0 0.001290 770.59845 770.59869
786.0 0.001272 769.18793 769.18817
794.0 0.001259 767.88293 767.88318
766.0 0.001305 766.67279 766.67303
772.0 0.001295 765.54779 765.54797
779.0 0.001284 764.49823 764.49841
763.0 0.001311 763.51563 763.51581
773.0 0.001294 762.59161 762.59174
765.0 0.001307 761.71838 761.71851
753.0 0.001328 760.88898 760.88910
760.0 0.001316 760.09662 760.09668
774.0 0.001292 759.33496 759.33502
750.0 0.001333 758.59833 758.59833
774.0 0.001292 757.88129 757.88129
773.0 0.001294 757.17902 757.17889
773.0 0.001294 756.48669 756.48657
744.0 0.001344 755.80029 755.80011
745.0 0.001342 755.11578 755.11560
754.0 0.001326 754.42975 754.42950
754.0 0.001326 753.73877 753.73853
759.0 0.001318 753.04010 753.03979
751.0 0.001332 752.33093 752.33063
760.0 0.001316 751.60895 751.60864
756.0 0.001323 750.87201 750.87164
742.0 0.001348 750.11816 750.11774
750.0 0.001333 749.34570 749.34528
737.0 0.001357 748.55316 748.55273
742.0 0.001348 747.73932 747.73883
737.0 0.001357 746.90302 746.90247
752.0 0.001330 746.04340 746.04285
751.0 0.001332 745.15967 745.15906
721.0 0.001387 744.25128 744.25073
726.0 0.001377 743.31775 743.31714
735.0 0.001361 742.35876 742.35815
720.0 0.001389 741.37427 741.37360
748.0 0.001337 740.36389 740.36322
760.0 0.001316 739.32800 739.32733
731.0 0.001368 738.26666 738.26593
713.0 0.001403 737.17993 737.17920
742.0 0.001348 736.06830 736.06757
738.0 0.001355 734.93219 734.93140
736.0 0.001359 733.77197 733.77124
734.0 0.001362 732.58838 732.58759
720.0 0.001389 731.38171 731.38098
727.0 0.001376 730.15295 730.15222
717.0 0.001395 728.90271 728.90192
717.0 0.001395 727.63159 727.63080
725.0 0.001379 726.34058 726.33978
731.0 0.001368 725.03052 725.02972
705.0 0.001418 723.70209 723.70129
708.0 0.001412 722.35632 722.35553
726.0 0.001377 720.99402 720.99323
713.0 0.001403 719.61633 719.61554
718.0 0.001393 718.22400 718.22321
718.0 0.001393 716.81799 716.81720
714.0 0.001401 715.39941 715.39862
724.0 0.001381 713.96912 713.96838
711.0 0.001406 712.52808 712.52734
710.0 0.001408 711.07739 711.07660
692.0 0.001445 709.61780 709.61707
710.0 0.001408 708.15051 708.14978
692.0 0.001445 706.67645 706.67572
690.0 0.001449 705.19635 705.19562
703.0 0.001422 703.71143 703.71069
703.0 0.001422 702.22247 702.22180
703.0 0.001422 700.73035 700.72968
696.0 0.001437 699.23608 699.23541
696.0 0.001437 697.74048 697.73981
680.0 0.001471 696.24445 696.24384
672.0 0.001488 694.74884 694.74823
700.0 0.001429 693.25433 693.25372
669.0 0.001495 691.76196 691.76135
691.0 0.001447 690.27234 690.27179
670.0 0.001493 688.78619 688.78564
687.0 0.001456 687.30444 687.30389
692.0 0.001445 685.82770 685.82715
673.0 0.001486 684.35657 684.35608
673.0 0.001486 682.89191 682.89142
698.0 0.001433 681.43402 681.43359
671.0 0.001490 679.98389 679.98340
671.0 0.001490 678.54187 678.54144
680.0 0.001471 677.10858 677.10815
671.0 0.001490 675.68451 675.68414
695.0 0.001439 674.27026 674.26984
659.0 0.001517 672.86615 672.86578
679.0 0.001473 671.47284 671.47247
659.0 0.001517 670.09052 670.09021
666.0 0.001502 668.71979 668.71942
650.0 0.001538 667.36090 667.36060
661.0 0.001513 666.01416 666.01385
656.0 0.001524 664.68005 664.67981
682.0 0.001466 663.35883 663.35852
669.0 0.001495 662.05054 662.05029
660.0 0.001515 660.75574 660.75549
665.0 0.001504 659.47437 659.47412
656.0 0.001524 658.20691 658.20667
670.0 0.001493 656.95337 656.95313
661.0 0.001513 655.71381 655.71356
668.0 0.001497 654.48853 654.48834
667.0 0.001499 653.27759 653.27740
654.0 0.001529 652.08099 652.08081
688.0 0.001453 650.89893 650.89874
648.0 0.001543 649.73132 649.73114
647.0 0.001546 648.57825 648.57813
657.0 0.001522 647.43976 647.43964
654.0 0.001529 646.31573 646.31561
651.0 0.001536 645.20618 645.20605
666.0 0.001502 644.11108 644.11096
632.0 0.001582 643.03033 643.03021
636.0 0.001572 641.96381 641.96368
634.0 0.001577 640.91144 640.91138
632.0 0.001582 639.87317 639.87311
644.0 0.001553 638.84882 638.84875
633.0 0.001580 637.83820 637.83813
663.0 0.001508 636.84119 636.84113
642.0 0.001558 635.85760 635.85754
643.0 0.001555 634.88727 634.88715
632.0 0.001582 633.92993 633.92987
647.0 0.001546 632.98547 632.98541
647.0 0.001546 632.05353 632.05347
632.0 0.001582 631.13403 631.13397
631.0 0.001585 630.22656 630.22650
619.0 0.001616 629.33112 629.33105
629.0 0.001590 628.44720 628.44714
645.0 0.001550 627.57465 627.57452
628.0 0.001592 626.71320 626.71307
645.0 0.001550 625.86255 625.86243
639.0 0.001565 625.02228 625.02216
617.0 0.001621 624.19232 624.19220
640.0 0.001563 623.37219 623.37207
623.0 0.001605 622.56177 622.56165
639.0 0.001565 621.76056 621.76044
613.0 0.001631 620.96826 620.96814
618.0 0.001618 620.18475 620.18463
633.0 0.001580 619.40955 619.40942
638.0 0.001567 618.64227 618.64215
629.0 0.001590 617.88275 617.88263
629.0 0.001590 617.13055 617.13043
612.0 0.001634 616.38550 616.38531
635.0 0.001575 615.64703 615.64691
621.0 0.001610 614.91498 614.91479
617.0 0.001621 614.18903 614.18884
614.0 0.001629 613.46875 613.46857
626.0 0.001597 612.75378 612.75360
613.0 0.001631 612.04401 612.04382
627.0 0.001595 611.33887 611.33868
620.0 0.001613 610.63824 610.63800
596.0 0.001678 609.94171 609.94147
608.0 0.001645 609.24884 609.24860
626.0 0.001597 608.55957 608.55933
620.0 0.001613 607.87335 607.87311
638.0 0.001567 607.18994 607.18970
605.0 0.001653 606.50909 606.50879
607.0 0.001647 605.83044 605.83014
615.0 0.001626 605.15381 605.15350
607.0 0.001647 604.47876 604.47845
613.0 0.001631 603.80499 603.80469
613.0 0.001631 603.13232 603.13202
603.0 0.001658 602.46045 602.46014
618.0 0.001618 601.78906 601.78870
591.0 0.001692 601.11792 601.11755
608.0 0.001645 600.44672 600.44635
592.0 0.001689 599.77521 599.77478
595.0 0.001681 599.10321 599.10284
614.0 0.001629 598.43036 598.42993
603.0 0.001658 597.75653 597.75610
592.0 0.001689 597.08142 597.08099
585.0 0.001709 596.40479 596.40436
584.0 0.001712 595.72650 595.72601
583.0 0.001715 595.04626 595.04584
620.0 0.001613 594.36383 594.36340
596.0 0.001678 593.67914 593.67871
597.0 0.001675 592.99188 592.99139
590.0 0.001695 592.30194 592.30145
580.0 0.001724 591.60907 591.60858
590.0 0.001695 590.91315 590.91266
595.0 0.001681 590.21393 590.21344
621.0 0.001610 589.51141 589.51093
580.0 0.001724 588.80524 588.80475
581.0 0.001721 588.09546 588.09491
579.0 0.001727 587.38177 587.38123
583.0 0.001715 586.66418 586.66364
581.0 0.001721 585.94257 585.94202
586.0 0.001706 585.21667 585.21606
567.0 0.001764 584.48651 584.48590
593.0 0.001686 583.75189 583.75134
570.0 0.001754 583.01276 583.01221
575.0 0.001739 582.26910 582.26855
560.0 0.001786 581.52075 581.52014
580.0 0.001724 580.76758 580.76697
581.0 0.001721 580.00970 580.00909
577.0 0.001733 579.24695 579.24628
569.0 0.001757 578.47925 578.47858
573.0 0.001745 577.70660 577.70593
571.0 0.001751 576.92889 576.92822
571.0 0.001751 576.14618 576.14551
566.0 0.001767 575.35840 575.35773
571.0 0.001751 574.56549 574.56488
563.0 0.001776 573.76758 573.76691
576.0 0.001736 572.96454 572.96387
555.0 0.001802 572.15637 572.15570
558.0 0.001792 571.34314 571.34247
564.0 0.001773 570.52478 570.52411
544.0 0.001838 569.70142 569.70074
577.0 0.001733 568.87299 568.87231
559.0 0.001789 568.03949 568.03882
558.0 0.001792 567.20111 567.20044
561.0 0.001783 566.35773 566.35706
552.0 0.001812 565.50952 565.50879
553.0 0.001808 564.65643 564.65576
543.0 0.001842 563.79858 563.79785
558.0 0.001792 562.93604 562.93536
558.0 0.001792 562.06885 562.06818
563.0 0.001776 561.19702 561.19635
553.0 0.001808 560.32074 560.32007
554.0 0.001805 559.44006 559.43939
547.0 0.001828 558.55505 558.55432
552.0 0.001812 557.66577 557.66510
539.0 0.001855 556.77234 556.77161
541.0 0.001848 555.87488 555.87415
555.0 0.001802 554.97345 554.97278
536.0 0.001866 554.06818 554.06750
548.0 0.001825 553.15918 553.15851
545.0 0.001835 552.24658 552.24591
549.0 0.001821 551.33051 551.32977
558.0 0.001792 550.41107 550.41034
541.0 0.001848 549.48828 549.48761
546.0 0.001832 548.56238 548.56171
524.0 0.001908 547.63354 547.63287
547.0 0.001828 546.70178 546.70111
544.0 0.001838 545.76733 545.76666
531.0 0.001883 544.83026 544.82959
527.0 0.001898 543.89069 543.89001
547.0 0.001828 542.94885 542.94818
520.0 0.001923 542.00476 542.00415
527.0 0.001898 541.05872 541.05811
537.0 0.001862 540.11084 540.11017
538.0 0.001859 539.16113 539.16052
518.0 0.001931 538.20990 538.20929
518.0 0.001931 537.25720 537.25659
527.0 0.001898 536.30322 536.30261
523.0 0.001912 535.34821 535.34760
538.0 0.001859 534.39215 534.39154
526.0 0.001901 533.43530 533.43469
544.0 0.001838 532.47778 532.47717
534.0 0.001873 531.51978 531.51923
527.0 0.001898 530.56146 530.56085
518.0 0.001931 529.60297 529.60242
523.0 0.001912 528.64441 528.64386
505.0 0.001980 527.68610 527.68555
532.0 0.001880 526.72797 526.72742
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168.0 . . .
168.0 . . .
167.0 . . .
168.0 . . .
166.0 . . .
166.0 . . .
168.0 . . .
167.0 . . .
170.0 . . .
166.0 . . .
168.0 . . .
173.0 . . .
177.0 . . .
173.0 . . .
173.0 . . .
171.0 . . .
168.0 . . .
170.0 . . .
171.0 . . .
171.0 . . .
170.0 . . .
170.0 . . .
172.0 . . .
172.0 . . .
167.0 . . .
167.0 . . .
165.0 . . .
170.0 . . .
173.0 . . .
173.0 . . .
171.0 . . .
174.0 . . .
170.0 . . .
171.0 . . .
170.0 . . .
166.0 . . .
165.0 . . .
171.0 . . .
171.0 . . .
167.0 . . .
168.0 . . .
166.0 . . .
172.0 . . .
168.0 . . .
174.0 . . .
169.0 . . .
166.0 . . .
172.0 . . .
168.0 . . .
175.0 . . .
_pd_meas_number_of_points        9898
_pd_proc_number_of_points        9898

_reflns_number_total             1601
_reflns_limit_h_min              0
_reflns_limit_h_max              17
_reflns_limit_k_min              0
_reflns_limit_k_max              7
_reflns_limit_l_min              0
_reflns_limit_l_max              25
_reflns_d_resolution_high        1.043
_reflns_d_resolution_low         13.126

_vrf_PLAT731_global              
;
The s.u.s were calculated within the GSAS package 
- the slight difference arises due to the absence of the correlation matrix in the IUCr calculation.
;
_vrf_PLAT732_global              
;
The s.u.s were calculated calculated within the GSAS package 
- the slight difference arises due to the absence of the correlation matrix in the IUCr calculation.
;


#--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--#
