# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_prf_anhyd
_database_code_depnum_ccdc_archive 'CCDC 2081498'
loop_
_audit_author_name
_audit_author_address
'Fabrizia Grepioni' 'University of Bologna'
_audit_update_record             
;
2021-05-03 deposited with the CCDC.	2021-05-20 downloaded from the CCDC.
;
_audit_creation_date             2019-05-27
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C13 H11 N3'
_chemical_formula_sum            'C13 H11 N3'
_chemical_formula_weight         209.25
_chemical_absolute_configuration .
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   5.9524(6)
_cell_length_b                   10.0773(9)
_cell_length_c                   17.1337(14)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1027.75(16)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    543
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.8590
_cell_measurement_theta_min      3.9720
_shelx_estimated_absorpt_T_max   0.994
_shelx_estimated_absorpt_T_min   0.990
_exptl_absorpt_coefficient_mu    0.084
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.87529
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.53a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_modifier   ?
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.352
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             440
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.07
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0459
_diffrn_reflns_av_unetI/netI     0.1635
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.868
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            3178
_diffrn_reflns_point_group_measured_fraction_full 0.881
_diffrn_reflns_point_group_measured_fraction_max 0.734
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.999
_diffrn_reflns_theta_min         3.624
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.1340
_diffrn_detector_type            Sapphire3
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.868
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -38.00   8.00   1.00   50.00    --  -16.28 -77.00-180.00   46
  2  ω     -1.00  26.00   1.00   50.00    --  -16.28  77.00 120.00   27
  3  ω    -44.00  25.00   1.00   50.00    --  -16.28  77.00 -60.00   69
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0976790000
_diffrn_orient_matrix_UB_12      -0.0333051000
_diffrn_orient_matrix_UB_13      -0.0134113000
_diffrn_orient_matrix_UB_21      0.0476173000
_diffrn_orient_matrix_UB_22      0.0046372000
_diffrn_orient_matrix_UB_23      0.0378335000
_diffrn_orient_matrix_UB_31      -0.0489175000
_diffrn_orient_matrix_UB_32      -0.0618517000
_diffrn_orient_matrix_UB_33      0.0100780000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.443
_reflns_Friedel_fraction_full    0.710
_reflns_Friedel_fraction_max     0.544
_reflns_number_gt                893
_reflns_number_total             2005
_reflns_odcompleteness_completeness 99.61
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.53a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.145
_refine_diff_density_min         -0.174
_refine_diff_density_rms         0.041
_refine_ls_abs_structure_details 
;
 Flack x determined using 158 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -5.5(10)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.839
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     161
_refine_ls_number_reflns         2005
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1707
_refine_ls_R_factor_gt           0.0714
_refine_ls_restrained_S_all      0.839
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1529
_refine_ls_wR_factor_ref         0.2228
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C005(H005), C008(H008), C00A(H00E), C00B(H00F), C00D(H00G), C00F(H00H),
 C00G(H00I)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N001 N -0.1593(8) -0.4086(5) -0.3902(3) 0.0341(13) Uani 1 1 d . . . . .
N002 N -0.0528(14) -0.7279(6) -0.5919(4) 0.056(2) Uani 1 1 d . . . . .
C003 C -0.2450(11) -0.4736(6) -0.4525(4) 0.0329(15) Uani 1 1 d . . . . .
C004 C -0.2802(10) -0.3080(6) -0.3584(3) 0.0309(15) Uani 1 1 d . . . . .
C005 C -0.5359(13) -0.5197(6) -0.5506(4) 0.0395(17) Uani 1 1 d . . . . .
H005 H -0.677515 -0.503690 -0.571541 0.047 Uiso 1 1 calc R . . . .
N006 N -0.2195(17) -0.0554(8) -0.2034(4) 0.063(2) Uani 1 1 d . . . . .
C007 C -0.4628(11) -0.4452(6) -0.4839(3) 0.0319(15) Uani 1 1 d . . . . .
C008 C -0.1897(11) -0.2336(6) -0.2962(3) 0.0363(16) Uani 1 1 d . . . . .
H008 H -0.050649 -0.256989 -0.275638 0.044 Uiso 1 1 calc R . . . .
C009 C -0.4996(11) -0.2736(6) -0.3871(4) 0.0364(16) Uani 1 1 d . . . . .
C00A C -0.6138(12) -0.1661(6) -0.3512(4) 0.0410(17) Uani 1 1 d . . . . .
H00E H -0.757501 -0.144106 -0.368149 0.049 Uiso 1 1 calc R . . . .
C00B C -0.5859(11) -0.3449(6) -0.4500(4) 0.0355(16) Uani 1 1 d . . . . .
H00F H -0.727779 -0.324468 -0.469301 0.043 Uiso 1 1 calc R . . . .
C00C C -0.3032(12) -0.1275(6) -0.2655(4) 0.0397(17) Uani 1 1 d . . . . .
C00D C -0.1128(12) -0.5730(6) -0.4876(4) 0.0382(17) Uani 1 1 d . . . . .
H00G H 0.025622 -0.594495 -0.465848 0.046 Uiso 1 1 calc R . . . .
C00E C -0.1848(12) -0.6394(6) -0.5538(4) 0.0391(17) Uani 1 1 d . . . . .
C00F C -0.4031(12) -0.6123(6) -0.5836(4) 0.0417(18) Uani 1 1 d . . . . .
H00H H -0.455184 -0.659415 -0.626606 0.050 Uiso 1 1 calc R . . . .
C00G C -0.5200(13) -0.0956(7) -0.2936(4) 0.0472(19) Uani 1 1 d . . . . .
H00I H -0.598207 -0.024817 -0.271881 0.057 Uiso 1 1 calc R . . . .
H00C H -0.076(14) -0.055(7) -0.191(4) 0.07(3) Uiso 1 1 d . . . . .
H00D H -0.270(12) 0.022(6) -0.197(4) 0.05(2) Uiso 1 1 d . . . . .
H00A H -0.123(11) -0.793(6) -0.620(4) 0.05(2) Uiso 1 1 d . . . . .
H00B H 0.066(14) -0.765(7) -0.570(4) 0.07(3) Uiso 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
N001 C003 1.352(7) . ?
N001 C004 1.358(7) . ?
N002 C00E 1.356(9) . ?
N002 H00A 0.91(7) . ?
N002 H00B 0.89(8) . ?
C003 C007 1.433(8) . ?
C003 C00D 1.409(8) . ?
C004 C008 1.410(8) . ?
C004 C009 1.438(8) . ?
C005 H005 0.9300 . ?
C005 C007 1.436(8) . ?
C005 C00F 1.347(8) . ?
N006 C00C 1.380(9) . ?
N006 H00C 0.88(8) . ?
N006 H00D 0.85(6) . ?
C007 C00B 1.376(8) . ?
C008 H008 0.9300 . ?
C008 C00C 1.370(9) . ?
C009 C00A 1.419(8) . ?
C009 C00B 1.394(8) . ?
C00A H00E 0.9300 . ?
C00A C00G 1.338(9) . ?
C00B H00F 0.9300 . ?
C00C C00G 1.415(9) . ?
C00D H00G 0.9300 . ?
C00D C00E 1.385(8) . ?
C00E C00F 1.423(9) . ?
C00F H00H 0.9300 . ?
C00G H00I 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
C003 N001 C004 118.6(5) . . ?
C00E N002 H00A 118(4) . . ?
C00E N002 H00B 122(5) . . ?
H00A N002 H00B 107(6) . . ?
N001 C003 C007 122.7(6) . . ?
N001 C003 C00D 118.1(6) . . ?
C00D C003 C007 119.2(6) . . ?
N001 C004 C008 119.9(6) . . ?
N001 C004 C009 121.6(6) . . ?
C008 C004 C009 118.5(6) . . ?
C007 C005 H005 119.4 . . ?
C00F C005 H005 119.4 . . ?
C00F C005 C007 121.2(7) . . ?
C00C N006 H00C 122(5) . . ?
C00C N006 H00D 118(5) . . ?
H00C N006 H00D 108(8) . . ?
C003 C007 C005 117.9(6) . . ?
C00B C007 C003 118.1(6) . . ?
C00B C007 C005 124.0(7) . . ?
C004 C008 H008 119.4 . . ?
C00C C008 C004 121.1(6) . . ?
C00C C008 H008 119.4 . . ?
C00A C009 C004 118.1(6) . . ?
C00B C009 C004 118.4(6) . . ?
C00B C009 C00A 123.5(6) . . ?
C009 C00A H00E 119.2 . . ?
C00G C00A C009 121.6(7) . . ?
C00G C00A H00E 119.2 . . ?
C007 C00B C009 120.5(6) . . ?
C007 C00B H00F 119.7 . . ?
C009 C00B H00F 119.7 . . ?
N006 C00C C00G 118.2(8) . . ?
C008 C00C N006 121.9(8) . . ?
C008 C00C C00G 119.7(6) . . ?
C003 C00D H00G 119.3 . . ?
C00E C00D C003 121.4(7) . . ?
C00E C00D H00G 119.3 . . ?
N002 C00E C00D 122.2(8) . . ?
N002 C00E C00F 118.9(7) . . ?
C00D C00E C00F 118.9(7) . . ?
C005 C00F C00E 121.2(7) . . ?
C005 C00F H00H 119.4 . . ?
C00E C00F H00H 119.4 . . ?
C00A C00G C00C 120.8(7) . . ?
C00A C00G H00I 119.6 . . ?
C00C C00G H00I 119.6 . . ?

_olex2_date_sample_data_collection 2019-05-24
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.061
_oxdiff_exptl_absorpt_empirical_full_min 0.910
####################################################################### 
# 
# 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_pf_zncl2_batch2-1_test_r1
_database_code_depnum_ccdc_archive 'CCDC 2081500'
loop_
_audit_author_name
_audit_author_address
'Fabrizia Grepioni' 'University of Bologna'
_audit_update_record             
;
2021-05-03 deposited with the CCDC.	2021-05-20 downloaded from the CCDC.
;
_audit_creation_date             2021-03-01
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Cl, 2(H2 O), C13 H12 N3'
_chemical_formula_sum            'C13 H16 Cl N3 O2'
_chemical_formula_weight         281.74
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.5170(5)
_cell_length_b                   12.5737(10)
_cell_length_c                   15.5867(10)
_cell_angle_alpha                89.941(6)
_cell_angle_beta                 77.478(5)
_cell_angle_gamma                75.976(6)
_cell_volume                     1393.23(18)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1644
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      22.6030
_cell_measurement_theta_min      3.4310
_shelx_estimated_absorpt_T_max   0.986
_shelx_estimated_absorpt_T_min   0.960
_exptl_absorpt_coefficient_mu    0.276
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.93431
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.69a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.343
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             592
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0458
_diffrn_reflns_av_unetI/netI     0.1037
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            9921
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        24.998
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_min         3.237
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.1340
_diffrn_detector_type            Sapphire3
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -84.00   6.00   1.00  255.00    --  -16.28 -38.00  60.00   90
  2  ω    -39.00  36.00   1.00  255.00    --  -16.28  38.00 -90.00   75
  3  ω      6.00  52.00   1.00  255.00    --  -16.28  57.00   0.00   46
  4  ω    -85.00 -54.00   1.00  255.00    --  -16.28 -57.00-150.00   31
  5  ω    -16.00  58.00   1.00  255.00    --   17.77 -99.00 -30.00   74
  6  ω    -11.00  34.00   1.00  255.00    --   17.77  77.00  90.00   45
  7  ω     -3.00  22.00   1.00  255.00    --   17.77  77.00-150.00   25
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0139598000
_diffrn_orient_matrix_UB_12      0.0578761000
_diffrn_orient_matrix_UB_13      0.0017086000
_diffrn_orient_matrix_UB_21      -0.0340587000
_diffrn_orient_matrix_UB_22      0.0018598000
_diffrn_orient_matrix_UB_23      0.0462614000
_diffrn_orient_matrix_UB_31      0.0927374000
_diffrn_orient_matrix_UB_32      -0.0061423000
_diffrn_orient_matrix_UB_33      0.0060353000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2209
_reflns_number_total             4882
_reflns_odcompleteness_completeness 99.74
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.69a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.69a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.69a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2016/6 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.177
_refine_diff_density_min         -0.177
_refine_diff_density_rms         0.042
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.975
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     357
_refine_ls_number_reflns         4882
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1650
_refine_ls_R_factor_gt           0.0617
_refine_ls_restrained_S_all      0.975
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0302P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0943
_refine_ls_wR_factor_ref         0.1278
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups, All N(H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2.a Free rotating group:
 O003(H00J,H00K), O005(H00O,H00Q), O007(H00R,H00T), O008(H00X,H00)
2.b Rotating group:
 N009(H00E,H00G), N00B(H00C,H00D)
2.c Aromatic/amide H refined with riding coordinates:
 N004(H004), N006(H006), C00F(H00F), C00L(H00L), C00M(H00M), C00N(H00N),
 C00P(H00P), C00S(H00S), C00U(H00U), C00V(H00V), C00W(H00W), C00Y(H00Y),
 C00Z(H00Z), C010(H010), C011(H011), C012(H012)
2.d X=CH2 refined with riding coordinates:
 N00A(H00A,H00B), N00J(H00H,H00I)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl01 Cl -0.06223(14) 0.90796(8) 0.26323(7) 0.0772(4) Uani 1 1 d . . . . .
Cl02 Cl 0.57875(14) 0.60448(8) 0.19706(7) 0.0803(4) Uani 1 1 d . . . . .
O003 O 0.1529(4) 0.6629(2) 0.2771(2) 0.0755(8) Uani 1 1 d G . . . .
H00J H 0.103625 0.731244 0.276396 0.113 Uiso 1 1 d G U . . .
H00K H 0.268996 0.655786 0.254317 0.113 Uiso 1 1 d G U . . .
N004 N 0.1636(4) -0.0504(3) 0.06949(19) 0.0538(8) Uani 1 1 d . . . . .
H004 H 0.101311 -0.062945 0.119993 0.065 Uiso 1 1 calc R U . . .
O005 O 0.0210(4) 0.5547(2) 0.1546(2) 0.0826(9) Uani 1 1 d G . . . .
H00O H 0.054565 0.585085 0.194980 0.124 Uiso 1 1 d G U . . .
H00Q H -0.098530 0.573509 0.168336 0.124 Uiso 1 1 d G U . . .
N006 N 0.2118(4) 0.5905(3) 0.4450(2) 0.0654(9) Uani 1 1 d . . . . .
H006 H 0.185813 0.615868 0.396724 0.078 Uiso 1 1 calc R U . . .
O007 O 0.2331(4) 0.0005(2) 0.3470(2) 0.0936(10) Uani 1 1 d G . . . .
H00R H 0.149606 -0.015433 0.323951 0.140 Uiso 1 1 d G U . . .
H00T H 0.339852 -0.041685 0.324120 0.140 Uiso 1 1 d G U . . .
O008 O 0.5520(4) -0.1586(2) 0.2805(2) 0.0986(10) Uani 1 1 d G . . . .
H00X H 0.660087 -0.146305 0.275186 0.148 Uiso 1 1 d G U . . .
H00 H 0.574351 -0.224412 0.260205 0.148 Uiso 1 1 d G U . . .
N009 N 0.2273(4) 0.2333(3) 0.3356(3) 0.0828(11) Uani 1 1 d . . . . .
H00E H 0.199419 0.175101 0.358034 0.099 Uiso 1 1 d R U . . .
H00G H 0.141861 0.265501 0.308653 0.099 Uiso 1 1 d R U . . .
N00A N 0.2636(4) -0.4264(3) -0.0206(2) 0.0808(11) Uani 1 1 d . . . . .
H00A H 0.200289 -0.439672 0.029460 0.097 Uiso 1 1 calc R U . . .
H00B H 0.311955 -0.478183 -0.061013 0.097 Uiso 1 1 calc R U . . .
N00B N 0.0542(4) 0.3211(3) 0.1756(2) 0.0747(10) Uani 1 1 d . . . . .
H00C H 0.039516 0.383639 0.152103 0.090 Uiso 1 1 d R U . . .
H00D H -0.052839 0.314133 0.205099 0.090 Uiso 1 1 d R U . . .
C00C C 0.3367(5) -0.1146(4) -0.0758(3) 0.0545(10) Uani 1 1 d . . . . .
C00D C 0.1821(5) 0.0539(3) 0.0570(3) 0.0514(10) Uani 1 1 d . . . . .
C00E C 0.2354(5) -0.1366(3) 0.0087(3) 0.0508(10) Uani 1 1 d . . . . .
C00F C 0.2121(5) -0.2398(3) 0.0274(3) 0.0572(11) Uani 1 1 d . . . . .
H00F H 0.145575 -0.251979 0.082587 0.069 Uiso 1 1 calc R U . . .
C00G C 0.2828(5) 0.0757(3) -0.0265(3) 0.0517(10) Uani 1 1 d . . . . .
C00H C 0.1247(5) 0.2388(3) 0.1087(3) 0.0574(11) Uani 1 1 d . . . . .
C00I C 0.2314(5) 0.6639(4) 0.5059(3) 0.0625(12) Uani 1 1 d . . . . .
N00J N 0.2200(5) 0.9509(3) 0.5356(3) 0.0960(13) Uani 1 1 d . . . . .
H00H H 0.197510 0.975939 0.486608 0.115 Uiso 1 1 calc R U . . .
H00I H 0.234321 0.994109 0.574894 0.115 Uiso 1 1 calc R U . . .
C00K C 0.2869(5) -0.3256(4) -0.0354(3) 0.0594(11) Uani 1 1 d . . . . .
C00L C 0.1049(5) 0.1348(3) 0.1234(3) 0.0549(10) Uani 1 1 d . . . . .
H00L H 0.039966 0.118749 0.177717 0.066 Uiso 1 1 calc R U . . .
C00M C 0.2113(5) 0.4136(4) 0.3894(3) 0.0647(12) Uani 1 1 d . . . . .
H00M H 0.184592 0.442860 0.337496 0.078 Uiso 1 1 calc R U . . .
C00N C 0.3557(5) -0.0095(3) -0.0904(3) 0.0585(11) Uani 1 1 d . . . . .
H00N H 0.420058 0.004891 -0.145463 0.070 Uiso 1 1 calc R U . . .
C00O C 0.2738(5) 0.6209(5) 0.5849(3) 0.0701(13) Uani 1 1 d . . . . .
C00P C 0.4135(5) -0.2048(4) -0.1386(3) 0.0660(12) Uani 1 1 d . . . . .
H00P H 0.480804 -0.193836 -0.193996 0.079 Uiso 1 1 calc R U . . .
C00Q C 0.2320(5) 0.3032(4) 0.4011(3) 0.0675(12) Uani 1 1 d . . . . .
C00R C 0.2303(5) 0.4813(4) 0.4553(3) 0.0627(12) Uani 1 1 d . . . . .
C00S C 0.3021(5) 0.1838(3) -0.0385(3) 0.0640(12) Uani 1 1 d . . . . .
H00S H 0.367806 0.200732 -0.092304 0.077 Uiso 1 1 calc R U . . .
C00T C 0.2704(5) 0.4398(4) 0.5355(3) 0.0689(13) Uani 1 1 d . . . . .
C00U C 0.2920(5) 0.5110(5) 0.5980(3) 0.0768(14) Uani 1 1 d . . . . .
H00U H 0.319644 0.483698 0.650327 0.092 Uiso 1 1 calc R U . . .
C00V C 0.2275(5) 0.2631(3) 0.0263(3) 0.0639(12) Uani 1 1 d . . . . .
H00V H 0.243044 0.333657 0.017068 0.077 Uiso 1 1 calc R U . . .
C00W C 0.3913(5) -0.3053(4) -0.1198(3) 0.0649(12) Uani 1 1 d . . . . .
H00W H 0.444309 -0.362908 -0.162070 0.078 Uiso 1 1 calc R U . . .
C00X C 0.2327(6) 0.8446(5) 0.5506(3) 0.0754(14) Uani 1 1 d . . . . .
C00Y C 0.2103(5) 0.7731(4) 0.4885(3) 0.0695(12) Uani 1 1 d . . . . .
H00Y H 0.181403 0.798429 0.435878 0.083 Uiso 1 1 calc R U . . .
C00Z C 0.2973(5) 0.6971(5) 0.6465(3) 0.0813(15) Uani 1 1 d . . . . .
H00Z H 0.328414 0.672521 0.698900 0.098 Uiso 1 1 calc R U . . .
C010 C 0.2703(5) 0.2595(4) 0.4820(3) 0.0786(14) Uani 1 1 d . . . . .
H010 H 0.282820 0.185043 0.490570 0.094 Uiso 1 1 calc R U . . .
C011 C 0.2880(5) 0.3257(5) 0.5456(3) 0.0820(15) Uani 1 1 d . . . . .
H011 H 0.312590 0.295975 0.597681 0.098 Uiso 1 1 calc R U . . .
C012 C 0.2752(6) 0.8035(5) 0.6302(3) 0.0837(15) Uani 1 1 d . . . . .
H012 H 0.288154 0.851631 0.672375 0.100 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 H00J 0.8500 . ?
O003 H00K 0.8501 . ?
N004 H004 0.8600 . ?
N004 C00D 1.361(4) . ?
N004 C00E 1.364(4) . ?
O005 H00O 0.8500 . ?
O005 H00Q 0.8500 . ?
N006 H006 0.8600 . ?
N006 C00I 1.379(4) . ?
N006 C00R 1.360(5) . ?
O007 H00R 0.8500 . ?
O007 H00T 0.8499 . ?
O008 H00X 0.8501 . ?
O008 H00 0.8500 . ?
N009 H00E 0.8624 . ?
N009 H00G 0.8621 . ?
N009 C00Q 1.361(4) . ?
N00A H00A 0.8600 . ?
N00A H00B 0.8600 . ?
N00A C00K 1.334(4) . ?
N00B H00C 0.8598 . ?
N00B H00D 0.8604 . ?
N00B C00H 1.392(4) . ?
C00C C00E 1.435(5) . ?
C00C C00N 1.376(5) . ?
C00C C00P 1.421(5) . ?
C00D C00G 1.419(5) . ?
C00D C00L 1.378(4) . ?
C00E C00F 1.374(4) . ?
C00F H00F 0.9300 . ?
C00F C00K 1.381(5) . ?
C00G C00N 1.387(5) . ?
C00G C00S 1.409(5) . ?
C00H C00L 1.365(5) . ?
C00H C00V 1.423(5) . ?
C00I C00O 1.412(5) . ?
C00I C00Y 1.377(5) . ?
N00J H00H 0.8600 . ?
N00J H00I 0.8600 . ?
N00J C00X 1.341(5) . ?
C00K C00W 1.434(5) . ?
C00L H00L 0.9300 . ?
C00M H00M 0.9300 . ?
C00M C00Q 1.376(5) . ?
C00M C00R 1.386(5) . ?
C00N H00N 0.9300 . ?
C00O C00U 1.374(5) . ?
C00O C00Z 1.425(5) . ?
C00P H00P 0.9300 . ?
C00P C00W 1.338(5) . ?
C00Q C010 1.433(5) . ?
C00R C00T 1.418(5) . ?
C00S H00S 0.9300 . ?
C00S C00V 1.346(5) . ?
C00T C00U 1.385(5) . ?
C00T C011 1.420(5) . ?
C00U H00U 0.9300 . ?
C00V H00V 0.9300 . ?
C00W H00W 0.9300 . ?
C00X C00Y 1.386(5) . ?
C00X C012 1.414(6) . ?
C00Y H00Y 0.9300 . ?
C00Z H00Z 0.9300 . ?
C00Z C012 1.339(5) . ?
C010 H010 0.9300 . ?
C010 C011 1.344(5) . ?
C011 H011 0.9300 . ?
C012 H012 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
H00J O003 H00K 104.5 . . ?
C00D N004 H004 117.2 . . ?
C00D N004 C00E 125.5(3) . . ?
C00E N004 H004 117.2 . . ?
H00O O005 H00Q 104.5 . . ?
C00I N006 H006 117.4 . . ?
C00R N006 H006 117.4 . . ?
C00R N006 C00I 125.2(4) . . ?
H00R O007 H00T 109.5 . . ?
H00X O008 H00 104.5 . . ?
H00E N009 H00G 109.2 . . ?
C00Q N009 H00E 109.3 . . ?
C00Q N009 H00G 108.6 . . ?
H00A N00A H00B 120.0 . . ?
C00K N00A H00A 120.0 . . ?
C00K N00A H00B 120.0 . . ?
H00C N00B H00D 109.4 . . ?
C00H N00B H00C 108.5 . . ?
C00H N00B H00D 109.0 . . ?
C00N C00C C00E 118.7(4) . . ?
C00N C00C C00P 124.5(4) . . ?
C00P C00C C00E 116.8(4) . . ?
N004 C00D C00G 117.6(4) . . ?
N004 C00D C00L 120.7(4) . . ?
C00L C00D C00G 121.6(4) . . ?
N004 C00E C00C 116.9(4) . . ?
N004 C00E C00F 121.7(4) . . ?
C00F C00E C00C 121.4(4) . . ?
C00E C00F H00F 119.8 . . ?
C00E C00F C00K 120.4(4) . . ?
C00K C00F H00F 119.8 . . ?
C00N C00G C00D 118.5(4) . . ?
C00N C00G C00S 124.4(4) . . ?
C00S C00G C00D 117.1(4) . . ?
N00B C00H C00V 118.9(4) . . ?
C00L C00H N00B 120.6(4) . . ?
C00L C00H C00V 120.4(4) . . ?
N006 C00I C00O 116.7(5) . . ?
C00Y C00I N006 120.3(4) . . ?
C00Y C00I C00O 123.0(5) . . ?
H00H N00J H00I 120.0 . . ?
C00X N00J H00H 120.0 . . ?
C00X N00J H00I 120.0 . . ?
N00A C00K C00F 122.2(4) . . ?
N00A C00K C00W 118.9(4) . . ?
C00F C00K C00W 118.9(4) . . ?
C00D C00L H00L 120.3 . . ?
C00H C00L C00D 119.4(4) . . ?
C00H C00L H00L 120.3 . . ?
C00Q C00M H00M 120.1 . . ?
C00Q C00M C00R 119.8(4) . . ?
C00R C00M H00M 120.1 . . ?
C00C C00N C00G 122.7(4) . . ?
C00C C00N H00N 118.6 . . ?
C00G C00N H00N 118.6 . . ?
C00I C00O C00Z 116.1(5) . . ?
C00U C00O C00I 119.9(5) . . ?
C00U C00O C00Z 124.0(5) . . ?
C00C C00P H00P 119.3 . . ?
C00W C00P C00C 121.5(4) . . ?
C00W C00P H00P 119.3 . . ?
N009 C00Q C00M 121.3(5) . . ?
N009 C00Q C010 119.0(5) . . ?
C00M C00Q C010 119.6(4) . . ?
N006 C00R C00M 120.9(4) . . ?
N006 C00R C00T 117.4(5) . . ?
C00M C00R C00T 121.7(5) . . ?
C00G C00S H00S 119.2 . . ?
C00V C00S C00G 121.5(4) . . ?
C00V C00S H00S 119.2 . . ?
C00R C00T C011 116.8(5) . . ?
C00U C00T C00R 119.0(5) . . ?
C00U C00T C011 124.2(5) . . ?
C00O C00U C00T 121.9(5) . . ?
C00O C00U H00U 119.1 . . ?
C00T C00U H00U 119.1 . . ?
C00H C00V H00V 120.0 . . ?
C00S C00V C00H 120.0(4) . . ?
C00S C00V H00V 120.0 . . ?
C00K C00W H00W 119.5 . . ?
C00P C00W C00K 121.1(4) . . ?
C00P C00W H00W 119.5 . . ?
N00J C00X C00Y 121.3(5) . . ?
N00J C00X C012 119.6(5) . . ?
C00Y C00X C012 119.0(5) . . ?
C00I C00Y C00X 119.0(5) . . ?
C00I C00Y H00Y 120.5 . . ?
C00X C00Y H00Y 120.5 . . ?
C00O C00Z H00Z 119.5 . . ?
C012 C00Z C00O 121.1(5) . . ?
C012 C00Z H00Z 119.5 . . ?
C00Q C010 H010 119.9 . . ?
C011 C010 C00Q 120.2(5) . . ?
C011 C010 H010 119.9 . . ?
C00T C011 H011 119.0 . . ?
C010 C011 C00T 122.0(5) . . ?
C010 C011 H011 119.0 . . ?
C00X C012 H012 119.1 . . ?
C00Z C012 C00X 121.7(5) . . ?
C00Z C012 H012 119.1 . . ?

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
N004 C00D C00G C00N 0.3(5) . . . . ?
N004 C00D C00G C00S -179.6(3) . . . . ?
N004 C00D C00L C00H -179.6(3) . . . . ?
N004 C00E C00F C00K -179.8(3) . . . . ?
N006 C00I C00O C00U -0.5(6) . . . . ?
N006 C00I C00O C00Z 178.8(3) . . . . ?
N006 C00I C00Y C00X -179.4(3) . . . . ?
N006 C00R C00T C00U -1.2(5) . . . . ?
N006 C00R C00T C011 179.6(3) . . . . ?
N009 C00Q C010 C011 175.6(4) . . . . ?
N00A C00K C00W C00P 178.0(3) . . . . ?
N00B C00H C00L C00D -177.6(3) . . . . ?
N00B C00H C00V C00S 177.9(3) . . . . ?
C00C C00E C00F C00K 0.2(5) . . . . ?
C00C C00P C00W C00K 0.6(6) . . . . ?
C00D N004 C00E C00C -0.9(5) . . . . ?
C00D N004 C00E C00F 179.1(3) . . . . ?
C00D C00G C00N C00C -1.0(5) . . . . ?
C00D C00G C00S C00V -0.3(5) . . . . ?
C00E N004 C00D C00G 0.7(5) . . . . ?
C00E N004 C00D C00L -179.4(3) . . . . ?
C00E C00C C00N C00G 0.7(5) . . . . ?
C00E C00C C00P C00W 0.4(5) . . . . ?
C00E C00F C00K N00A -178.4(3) . . . . ?
C00E C00F C00K C00W 0.9(5) . . . . ?
C00F C00K C00W C00P -1.3(6) . . . . ?
C00G C00D C00L C00H 0.3(5) . . . . ?
C00G C00S C00V C00H -0.7(6) . . . . ?
C00I N006 C00R C00M -178.8(3) . . . . ?
C00I N006 C00R C00T 0.9(5) . . . . ?
C00I C00O C00U C00T 0.1(6) . . . . ?
C00I C00O C00Z C012 1.6(6) . . . . ?
N00J C00X C00Y C00I 177.7(4) . . . . ?
N00J C00X C012 C00Z -177.1(4) . . . . ?
C00L C00D C00G C00N -179.6(3) . . . . ?
C00L C00D C00G C00S 0.5(5) . . . . ?
C00L C00H C00V C00S 1.5(6) . . . . ?
C00M C00Q C010 C011 -0.8(6) . . . . ?
C00M C00R C00T C00U 178.5(4) . . . . ?
C00M C00R C00T C011 -0.7(6) . . . . ?
C00N C00C C00E N004 0.2(5) . . . . ?
C00N C00C C00E C00F -179.8(3) . . . . ?
C00N C00C C00P C00W 179.3(4) . . . . ?
C00N C00G C00S C00V 179.8(3) . . . . ?
C00O C00I C00Y C00X 0.5(6) . . . . ?
C00O C00Z C012 C00X -1.7(7) . . . . ?
C00P C00C C00E N004 179.2(3) . . . . ?
C00P C00C C00E C00F -0.9(5) . . . . ?
C00P C00C C00N C00G -178.2(3) . . . . ?
C00Q C00M C00R N006 179.5(3) . . . . ?
C00Q C00M C00R C00T -0.2(6) . . . . ?
C00Q C010 C011 C00T -0.1(7) . . . . ?
C00R N006 C00I C00O -0.1(5) . . . . ?
C00R N006 C00I C00Y 179.8(4) . . . . ?
C00R C00M C00Q N009 -175.4(4) . . . . ?
C00R C00M C00Q C010 1.0(6) . . . . ?
C00R C00T C00U C00O 0.7(6) . . . . ?
C00R C00T C011 C010 0.9(6) . . . . ?
C00S C00G C00N C00C 178.9(3) . . . . ?
C00U C00O C00Z C012 -179.1(4) . . . . ?
C00U C00T C011 C010 -178.3(4) . . . . ?
C00V C00H C00L C00D -1.3(5) . . . . ?
C00Y C00I C00O C00U 179.7(4) . . . . ?
C00Y C00I C00O C00Z -1.0(6) . . . . ?
C00Y C00X C012 C00Z 1.1(7) . . . . ?
C00Z C00O C00U C00T -179.1(4) . . . . ?
C011 C00T C00U C00O 179.9(4) . . . . ?
C012 C00X C00Y C00I -0.5(6) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.073
_oxdiff_exptl_absorpt_empirical_full_min 0.934
####################################################################### 
# 
# 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_zncl2_prf
_database_code_depnum_ccdc_archive 'CCDC 2081501'
loop_
_audit_author_name
_audit_author_address
'Fabrizia Grepioni' 'University of Bologna'
_audit_update_record             
;
2021-05-03 deposited with the CCDC.	2021-05-20 downloaded from the CCDC.
;
_audit_creation_date             2021-03-01
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Cl4 Zn, 2(C13 H12 N3), H2 O'
_chemical_formula_sum            'C26 H26 Cl4 N6 O Zn'
_chemical_formula_weight         645.70
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.7727(4)
_cell_length_b                   10.1439(5)
_cell_length_c                   16.8688(9)
_cell_angle_alpha                100.796(4)
_cell_angle_beta                 93.143(4)
_cell_angle_gamma                112.422(4)
_cell_volume                     1349.85(12)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2540
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.2810
_cell_measurement_theta_min      3.6940
_shelx_estimated_absorpt_T_max   0.936
_shelx_estimated_absorpt_T_min   0.867
_exptl_absorpt_coefficient_mu    1.339
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.97960
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.53a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.589
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             660
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0367
_diffrn_reflns_av_unetI/netI     0.0932
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            9389
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         3.294
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.1340
_diffrn_detector_type            Sapphire3
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -11.00  15.00   1.00   75.00    --   17.77  77.00  90.00   26
  2  ω    -50.00  35.00   1.00   75.00    --   17.77 -57.00-150.00   85
  3  ω     -9.00  38.00   1.00   75.00    --   17.77  77.00 -30.00   47
  4  ω     -2.00  38.00   1.00   75.00    --   17.77  77.00-180.00   40
  5  ω    -19.00  56.00   1.00   75.00    --   17.77 -99.00  90.00   75
  6  ω    -48.00  53.00   1.00   75.00    --   17.77 -19.00 -90.00  101
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0265522000
_diffrn_orient_matrix_UB_12      -0.0392079000
_diffrn_orient_matrix_UB_13      -0.0317039000
_diffrn_orient_matrix_UB_21      -0.0534959000
_diffrn_orient_matrix_UB_22      0.0099584000
_diffrn_orient_matrix_UB_23      -0.0292349000
_diffrn_orient_matrix_UB_31      0.0650712000
_diffrn_orient_matrix_UB_32      0.0662734000
_diffrn_orient_matrix_UB_33      -0.0029391000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3296
_reflns_number_total             4754
_reflns_odcompleteness_completeness 99.75
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.53a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2016/6 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.502
_refine_diff_density_min         -0.431
_refine_diff_density_rms         0.067
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     357
_refine_ls_number_reflns         4754
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1049
_refine_ls_R_factor_gt           0.0636
_refine_ls_restrained_S_all      1.072
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0234P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0884
_refine_ls_wR_factor_ref         0.1033
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2.a Free rotating group:
 O00A(H00J,H00L)
2.b Rotating group:
 N008(H00A,H00B), N009(H00C,H00D), N00D(H00H,H00I)
2.c Aromatic/amide H refined with riding coordinates:
 C00G(H00G), C00K(H00K), C00N(H00N), C00O(H00O), C00Q(H00Q), C00R(H00R),
 C00S(H00S), C00W(H00W), C00X(H00X), C00Y(H00Y), C00Z(H00Z), C010(H010),
 C011(H011), C012(H012)
2.d X=CH2 refined with riding coordinates:
 N00B(H00E,H00F)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn01 Zn 0.00474(7) 0.07258(6) 0.24339(4) 0.04292(19) Uani 1 1 d . . . . .
Cl02 Cl 0.05996(14) 0.29236(12) 0.32597(8) 0.0495(4) Uani 1 1 d . . . . .
Cl03 Cl -0.08496(17) -0.10304(13) 0.31741(8) 0.0580(4) Uani 1 1 d . . . . .
Cl04 Cl -0.20051(16) 0.04317(15) 0.14457(9) 0.0687(4) Uani 1 1 d . . . . .
Cl05 Cl 0.22609(17) 0.06411(15) 0.18418(10) 0.0702(5) Uani 1 1 d . . . . .
N006 N 0.3967(5) 0.6013(4) 0.3878(3) 0.0374(11) Uani 1 1 d . . . . .
N007 N 0.3209(5) 0.3749(4) 0.1023(3) 0.0395(11) Uani 1 1 d . . . . .
N008 N 0.1200(4) 0.9018(4) 0.5038(3) 0.0530(12) Uani 1 1 d . . . . .
H00A H 0.043080 0.846261 0.464003 0.064 Uiso 1 1 d R U . . .
H00B H 0.078484 0.901427 0.548885 0.064 Uiso 1 1 d R U . . .
N009 N 0.6657(5) 0.3068(4) 0.2569(3) 0.0589(12) Uani 1 1 d . . . . .
H00C H 0.723896 0.262383 0.273594 0.071 Uiso 1 1 d R U . . .
H00D H 0.567473 0.242038 0.235196 0.071 Uiso 1 1 d R U . . .
O00A O 0.0115(5) 0.1663(4) 0.0034(3) 0.0807(12) Uani 1 1 d G . . . .
H00J H -0.017952 0.124788 -0.046826 0.121 Uiso 1 1 d G U . . .
H00L H -0.051734 0.105003 0.027837 0.121 Uiso 1 1 d G U . . .
N00B N 0.6115(5) 0.1223(4) -0.0456(3) 0.0570(12) Uani 1 1 d . . . . .
H00E H 0.522232 0.043357 -0.058149 0.068 Uiso 1 1 calc R U . . .
H00F H 0.702070 0.123380 -0.063189 0.068 Uiso 1 1 calc R U . . .
C00C C 0.5240(5) 0.5556(4) 0.3859(3) 0.0321(11) Uani 1 1 d . . . . .
N00D N -0.0048(5) 0.6071(4) 0.2375(3) 0.0616(13) Uani 1 1 d . . . . .
H00H H -0.046457 0.534785 0.260418 0.074 Uiso 1 1 d R U . . .
H00I H 0.011794 0.687507 0.271480 0.074 Uiso 1 1 d R U . . .
C00E C 0.4636(5) 0.3712(5) 0.0761(3) 0.0354(11) Uani 1 1 d . . . . .
C00F C 0.5141(5) 0.7705(4) 0.5150(3) 0.0352(12) Uani 1 1 d . . . . .
C00G C 0.5229(5) 0.4473(5) 0.3220(3) 0.0387(12) Uani 1 1 d . . . . .
H00G H 0.434423 0.403897 0.279749 0.046 Uiso 1 1 calc R U . . .
C00H C 0.6095(5) 0.5042(5) 0.0961(3) 0.0375(12) Uani 1 1 d . . . . .
C00I C 0.3848(5) 0.7058(4) 0.4483(3) 0.0324(11) Uani 1 1 d . . . . .
C00J C 0.6545(5) 0.6214(4) 0.4519(3) 0.0329(11) Uani 1 1 d . . . . .
C00K C 0.6451(5) 0.7251(4) 0.5147(3) 0.0370(12) Uani 1 1 d . . . . .
H00K H 0.729787 0.766630 0.558708 0.044 Uiso 1 1 calc R U . . .
C00L C 0.3062(6) 0.4954(5) 0.1466(3) 0.0357(11) Uani 1 1 d . . . . .
C00M C 0.1431(6) 0.6120(5) 0.2134(3) 0.0467(13) Uani 1 1 d . . . . .
C00N C 0.2504(5) 0.7456(4) 0.4446(3) 0.0348(11) Uani 1 1 d . . . . .
H00N H 0.166103 0.701630 0.400407 0.042 Uiso 1 1 calc R U . . .
C00O C 0.4655(5) 0.2444(5) 0.0302(3) 0.0396(12) Uani 1 1 d . . . . .
H00O H 0.369348 0.158671 0.018532 0.047 Uiso 1 1 calc R U . . .
C00P C 0.2435(6) 0.8510(5) 0.5069(3) 0.0396(12) Uani 1 1 d . . . . .
C00Q C 0.3685(6) 0.9139(5) 0.5756(3) 0.0434(13) Uani 1 1 d . . . . .
H00Q H 0.359992 0.981833 0.618599 0.052 Uiso 1 1 calc R U . . .
C00R C 0.1551(6) 0.4876(5) 0.1700(3) 0.0414(13) Uani 1 1 d . . . . .
H00R H 0.062190 0.399271 0.156492 0.050 Uiso 1 1 calc R U . . .
C00S C 0.5004(6) 0.8759(5) 0.5791(3) 0.0453(13) Uani 1 1 d . . . . .
H00S H 0.582892 0.919438 0.624069 0.054 Uiso 1 1 calc R U . . .
C00T C 0.6095(6) 0.2442(5) 0.0015(3) 0.0429(13) Uani 1 1 d . . . . .
C00U C 0.4510(6) 0.6271(5) 0.1666(3) 0.0388(12) Uani 1 1 d . . . . .
C00V C 0.6549(6) 0.4042(5) 0.3217(3) 0.0398(12) Uani 1 1 d . . . . .
C00W C 0.7844(5) 0.5702(5) 0.4501(3) 0.0434(13) Uani 1 1 d . . . . .
H00W H 0.870792 0.609294 0.493268 0.052 Uiso 1 1 calc R U . . .
C00X C 0.2859(7) 0.7449(5) 0.2326(3) 0.0522(14) Uani 1 1 d . . . . .
H00X H 0.277175 0.829272 0.260735 0.063 Uiso 1 1 calc R U . . .
C00Y C 0.7858(6) 0.4679(5) 0.3883(3) 0.0455(14) Uani 1 1 d . . . . .
H00Y H 0.873470 0.437684 0.388638 0.055 Uiso 1 1 calc R U . . .
C00Z C 0.5972(6) 0.6271(5) 0.1406(3) 0.0466(13) Uani 1 1 d . . . . .
H00Z H 0.691750 0.714113 0.153741 0.056 Uiso 1 1 calc R U . . .
C010 C 0.7557(6) 0.4983(6) 0.0657(3) 0.0503(14) Uani 1 1 d . . . . .
H010 H 0.853410 0.582733 0.076821 0.060 Uiso 1 1 calc R U . . .
C011 C 0.4327(7) 0.7527(5) 0.2116(3) 0.0527(14) Uani 1 1 d . . . . .
H011 H 0.524715 0.841563 0.226400 0.063 Uiso 1 1 calc R U . . .
C012 C 0.7557(6) 0.3739(6) 0.0213(3) 0.0519(14) Uani 1 1 d . . . . .
H012 H 0.853711 0.373204 0.003183 0.062 Uiso 1 1 calc R U . . .
H006 H 0.317(5) 0.559(4) 0.360(3) 0.028(14) Uiso 1 1 d . . . . .
H007 H 0.239(5) 0.300(4) 0.090(3) 0.039(15) Uiso 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
Zn01 Cl02 2.2548(13) . ?
Zn01 Cl03 2.2856(13) . ?
Zn01 Cl04 2.2769(14) . ?
Zn01 Cl05 2.2547(14) . ?
N006 C00C 1.363(5) . ?
N006 C00I 1.367(6) . ?
N006 H006 0.74(4) . ?
N007 C00E 1.362(5) . ?
N007 C00L 1.364(5) . ?
N007 H007 0.80(4) . ?
N008 H00A 0.8615 . ?
N008 H00B 0.8614 . ?
N008 C00P 1.368(5) . ?
N009 H00C 0.8665 . ?
N009 H00D 0.8668 . ?
N009 C00V 1.363(6) . ?
O00A H00J 0.8499 . ?
O00A H00L 0.8499 . ?
N00B H00E 0.8600 . ?
N00B H00F 0.8600 . ?
N00B C00T 1.346(5) . ?
C00C C00G 1.384(6) . ?
C00C C00J 1.412(6) . ?
N00D H00H 0.8601 . ?
N00D H00I 0.8603 . ?
N00D C00M 1.367(5) . ?
C00E C00H 1.427(5) . ?
C00E C00O 1.378(6) . ?
C00F C00I 1.413(6) . ?
C00F C00K 1.391(5) . ?
C00F C00S 1.417(6) . ?
C00G H00G 0.9300 . ?
C00G C00V 1.385(5) . ?
C00H C00Z 1.375(6) . ?
C00H C010 1.425(6) . ?
C00I C00N 1.386(5) . ?
C00J C00K 1.376(6) . ?
C00J C00W 1.421(5) . ?
C00K H00K 0.9300 . ?
C00L C00R 1.381(6) . ?
C00L C00U 1.415(6) . ?
C00M C00R 1.379(6) . ?
C00M C00X 1.413(6) . ?
C00N H00N 0.9300 . ?
C00N C00P 1.374(6) . ?
C00O H00O 0.9300 . ?
C00O C00T 1.378(6) . ?
C00P C00Q 1.414(6) . ?
C00Q H00Q 0.9300 . ?
C00Q C00S 1.354(5) . ?
C00R H00R 0.9300 . ?
C00S H00S 0.9300 . ?
C00T C012 1.410(6) . ?
C00U C00Z 1.378(6) . ?
C00U C011 1.425(6) . ?
C00V C00Y 1.421(6) . ?
C00W H00W 0.9300 . ?
C00W C00Y 1.331(6) . ?
C00X H00X 0.9300 . ?
C00X C011 1.332(6) . ?
C00Y H00Y 0.9300 . ?
C00Z H00Z 0.9300 . ?
C010 H010 0.9300 . ?
C010 C012 1.341(6) . ?
C011 H011 0.9300 . ?
C012 H012 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
Cl02 Zn01 Cl03 108.61(5) . . ?
Cl02 Zn01 Cl04 104.87(5) . . ?
Cl04 Zn01 Cl03 111.19(5) . . ?
Cl05 Zn01 Cl02 112.68(5) . . ?
Cl05 Zn01 Cl03 110.65(5) . . ?
Cl05 Zn01 Cl04 108.72(6) . . ?
C00C N006 C00I 125.4(5) . . ?
C00C N006 H006 121(3) . . ?
C00I N006 H006 112(3) . . ?
C00E N007 C00L 125.2(4) . . ?
C00E N007 H007 117(3) . . ?
C00L N007 H007 118(3) . . ?
H00A N008 H00B 109.4 . . ?
C00P N008 H00A 109.5 . . ?
C00P N008 H00B 109.5 . . ?
H00C N009 H00D 108.6 . . ?
C00V N009 H00C 108.9 . . ?
C00V N009 H00D 110.5 . . ?
H00J O00A H00L 104.4 . . ?
H00E N00B H00F 120.0 . . ?
C00T N00B H00E 120.0 . . ?
C00T N00B H00F 120.0 . . ?
N006 C00C C00G 120.8(4) . . ?
N006 C00C C00J 117.4(4) . . ?
C00G C00C C00J 121.8(4) . . ?
H00H N00D H00I 109.5 . . ?
C00M N00D H00H 109.5 . . ?
C00M N00D H00I 109.5 . . ?
N007 C00E C00H 117.5(4) . . ?
N007 C00E C00O 121.0(4) . . ?
C00O C00E C00H 121.4(4) . . ?
C00I C00F C00S 117.7(4) . . ?
C00K C00F C00I 118.4(5) . . ?
C00K C00F C00S 123.9(5) . . ?
C00C C00G H00G 120.4 . . ?
C00C C00G C00V 119.3(5) . . ?
C00V C00G H00G 120.4 . . ?
C00Z C00H C00E 118.1(4) . . ?
C00Z C00H C010 125.5(4) . . ?
C010 C00H C00E 116.4(4) . . ?
N006 C00I C00F 117.4(4) . . ?
N006 C00I C00N 121.1(4) . . ?
C00N C00I C00F 121.5(4) . . ?
C00C C00J C00W 116.8(4) . . ?
C00K C00J C00C 118.8(4) . . ?
C00K C00J C00W 124.4(5) . . ?
C00F C00K H00K 118.7 . . ?
C00J C00K C00F 122.7(4) . . ?
C00J C00K H00K 118.7 . . ?
N007 C00L C00R 120.7(4) . . ?
N007 C00L C00U 117.2(4) . . ?
C00R C00L C00U 122.1(4) . . ?
N00D C00M C00R 120.6(5) . . ?
N00D C00M C00X 120.3(5) . . ?
C00R C00M C00X 119.1(5) . . ?
C00I C00N H00N 120.4 . . ?
C00P C00N C00I 119.1(5) . . ?
C00P C00N H00N 120.4 . . ?
C00E C00O H00O 119.9 . . ?
C00T C00O C00E 120.2(4) . . ?
C00T C00O H00O 119.9 . . ?
N008 C00P C00N 121.6(5) . . ?
N008 C00P C00Q 117.9(5) . . ?
C00N C00P C00Q 120.4(4) . . ?
C00P C00Q H00Q 119.8 . . ?
C00S C00Q C00P 120.5(5) . . ?
C00S C00Q H00Q 119.8 . . ?
C00L C00R H00R 120.3 . . ?
C00M C00R C00L 119.4(4) . . ?
C00M C00R H00R 120.3 . . ?
C00F C00S H00S 119.7 . . ?
C00Q C00S C00F 120.7(5) . . ?
C00Q C00S H00S 119.7 . . ?
N00B C00T C00O 120.7(5) . . ?
N00B C00T C012 119.9(5) . . ?
C00O C00T C012 119.4(5) . . ?
C00L C00U C011 116.5(4) . . ?
C00Z C00U C00L 118.9(4) . . ?
C00Z C00U C011 124.6(4) . . ?
N009 C00V C00G 121.2(5) . . ?
N009 C00V C00Y 119.2(4) . . ?
C00G C00V C00Y 119.5(5) . . ?
C00J C00W H00W 119.1 . . ?
C00Y C00W C00J 121.8(5) . . ?
C00Y C00W H00W 119.1 . . ?
C00M C00X H00X 119.1 . . ?
C011 C00X C00M 121.8(5) . . ?
C011 C00X H00X 119.1 . . ?
C00V C00Y H00Y 119.6 . . ?
C00W C00Y C00V 120.7(4) . . ?
C00W C00Y H00Y 119.6 . . ?
C00H C00Z C00U 123.0(4) . . ?
C00H C00Z H00Z 118.5 . . ?
C00U C00Z H00Z 118.5 . . ?
C00H C010 H010 119.2 . . ?
C012 C010 C00H 121.5(5) . . ?
C012 C010 H010 119.2 . . ?
C00U C011 H011 119.5 . . ?
C00X C011 C00U 121.1(5) . . ?
C00X C011 H011 119.5 . . ?
C00T C012 H012 119.5 . . ?
C010 C012 C00T 121.1(5) . . ?
C010 C012 H012 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
N006 C00C C00G C00V 179.6(4) . . . . ?
N006 C00C C00J C00K 1.1(6) . . . . ?
N006 C00C C00J C00W 178.5(4) . . . . ?
N006 C00I C00N C00P 179.8(4) . . . . ?
N007 C00E C00H C00Z 0.2(6) . . . . ?
N007 C00E C00H C010 -178.0(4) . . . . ?
N007 C00E C00O C00T 177.4(4) . . . . ?
N007 C00L C00R C00M -178.7(4) . . . . ?
N007 C00L C00U C00Z 0.1(7) . . . . ?
N007 C00L C00U C011 178.7(4) . . . . ?
N008 C00P C00Q C00S -175.0(4) . . . . ?
N009 C00V C00Y C00W 175.7(4) . . . . ?
N00B C00T C012 C010 177.6(5) . . . . ?
C00C N006 C00I C00F -0.9(6) . . . . ?
C00C N006 C00I C00N 179.6(4) . . . . ?
C00C C00G C00V N009 -174.5(4) . . . . ?
C00C C00G C00V C00Y 2.3(6) . . . . ?
C00C C00J C00K C00F -1.5(6) . . . . ?
C00C C00J C00W C00Y 1.7(6) . . . . ?
N00D C00M C00R C00L -179.8(4) . . . . ?
N00D C00M C00X C011 178.6(5) . . . . ?
C00E N007 C00L C00R 179.7(4) . . . . ?
C00E N007 C00L C00U 0.3(7) . . . . ?
C00E C00H C00Z C00U 0.2(7) . . . . ?
C00E C00H C010 C012 -0.6(7) . . . . ?
C00E C00O C00T N00B -177.8(4) . . . . ?
C00E C00O C00T C012 1.6(7) . . . . ?
C00F C00I C00N C00P 0.3(6) . . . . ?
C00G C00C C00J C00K -177.9(4) . . . . ?
C00G C00C C00J C00W -0.5(6) . . . . ?
C00G C00V C00Y C00W -1.2(7) . . . . ?
C00H C00E C00O C00T -0.9(7) . . . . ?
C00H C010 C012 C00T 1.3(8) . . . . ?
C00I N006 C00C C00G 179.1(4) . . . . ?
C00I N006 C00C C00J 0.1(6) . . . . ?
C00I C00F C00K C00J 0.8(6) . . . . ?
C00I C00F C00S C00Q -0.8(6) . . . . ?
C00I C00N C00P N008 175.4(4) . . . . ?
C00I C00N C00P C00Q -2.4(6) . . . . ?
C00J C00C C00G C00V -1.4(6) . . . . ?
C00J C00W C00Y C00V -0.8(7) . . . . ?
C00K C00F C00I N006 0.4(6) . . . . ?
C00K C00F C00I C00N 180.0(4) . . . . ?
C00K C00F C00S C00Q -179.4(4) . . . . ?
C00K C00J C00W C00Y 178.9(4) . . . . ?
C00L N007 C00E C00H -0.4(7) . . . . ?
C00L N007 C00E C00O -178.8(4) . . . . ?
C00L C00U C00Z C00H -0.3(7) . . . . ?
C00L C00U C011 C00X -0.4(7) . . . . ?
C00M C00X C011 C00U 1.6(8) . . . . ?
C00N C00P C00Q C00S 2.9(7) . . . . ?
C00O C00E C00H C00Z 178.6(4) . . . . ?
C00O C00E C00H C010 0.4(6) . . . . ?
C00O C00T C012 C010 -1.8(7) . . . . ?
C00P C00Q C00S C00F -1.3(7) . . . . ?
C00R C00L C00U C00Z -179.4(4) . . . . ?
C00R C00L C00U C011 -0.7(7) . . . . ?
C00R C00M C00X C011 -1.6(8) . . . . ?
C00S C00F C00I N006 -178.2(4) . . . . ?
C00S C00F C00I C00N 1.3(6) . . . . ?
C00S C00F C00K C00J 179.3(4) . . . . ?
C00U C00L C00R C00M 0.8(7) . . . . ?
C00W C00J C00K C00F -178.7(4) . . . . ?
C00X C00M C00R C00L 0.4(7) . . . . ?
C00Z C00H C010 C012 -178.6(5) . . . . ?
C00Z C00U C011 C00X 178.1(5) . . . . ?
C010 C00H C00Z C00U 178.2(4) . . . . ?
C011 C00U C00Z C00H -178.8(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.094
_oxdiff_exptl_absorpt_empirical_full_min 0.962
####################################################################### 
# 
# 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_ZnCl3(HPF)
_database_code_depnum_ccdc_archive 'CCDC 2081499'
loop_
_audit_author_name
_audit_author_address
'Fabrizia Grepioni'
;University ofdi Bologna
Italy
;
_audit_update_record             
;
2021-05-06 deposited with the CCDC.	2021-05-20 downloaded from the CCDC.
;

#==============================================================================
# Chemical + Structural + Crystal Information
#==============================================================================
_chemical_formula_moiety         'C13 H12 Cl3 N3 Zn'
# Note: _chemical_formula_sum/_weight/_cell_formula_units_Z need to be 
# recalculated if any one is changed
_chemical_formula_sum            'C13 H12 Cl3 N3 Zn'
_chemical_formula_weight         382
_cell_formula_units_Z            2
_pd_char_colour                  yellow
_exptl_crystal_density_diffrn    1.724
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_cell_measurement_temperature    298

#==============================================================================
# Instrument + Refinement Information
#==============================================================================
_diffrn_ambient_temperature      298
_diffrn_measurement_device_type  'Panalytical Xpert PRO'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_wavelength     1.54180
_diffrn_radiation_type           'Cu K\a'
_pd_proc_ls_prof_R_factor        0.0308
_pd_proc_ls_prof_wR_factor       0.0390
_pd_proc_ls_prof_wR_expected     0.0302
_refine_ls_R_I_factor            0.0089
_refine_ls_goodness_of_fit_all   1.29098
_refine_ls_shift/su_max          0
_refine_ls_number_parameters     0.000000
_refine_ls_number_restraints     ? #How many restraints used
_refine_diff_density_max         ? #Highest Fourier peak
_refine_diff_density_min         ? #Deepest Fourier hole

#==============================================================================
# Phase Information
#==============================================================================
_cell_length_a                   12.1724(1)
_cell_length_b                   9.6326(3)
_cell_length_c                   6.7045(1)
_cell_angle_alpha                104.8578(3)
_cell_angle_beta                 104.4355(1)
_cell_angle_gamma                85.7581(1)
_cell_volume                     735.81
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_space_group_IT_number           2
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z '
'-x, -y, -z '

# Atomic coordinates & thermal parameters
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_B_iso_or_equiv
N1 N 2 -0.9532(5) 0.8724(7) 0.7369(7) 1 1.5
N2 N 2 -1.2833(6) 1.1703(9) 0.702(2) 1 1.5
N3 N 2 -0.6369(6) 0.5498(9) 0.735(2) 1 1.5
C1 C 2 -1.0035(5) 1.0050(7) 0.7598(9) 1 1.5
C2 C 2 -0.9319(5) 1.1270(7) 0.8142(12) 1 1.5
C3 C 2 -0.8395(5) 0.8472(7) 0.7644(10) 1 1.5
C4 C 2 -0.6814(5) 0.6843(9) 0.7602(18) 1 1.5
C5 C 2 -1.1200(5) 1.0207(8) 0.7258(12) 1 1.5
H3 H 2 -1.1651(5) 0.9401(8) 0.6914(15) 1 1.8
C6 C 2 -0.7972(5) 0.7088(7) 0.7361(12) 1 1.5
H4 H 2 -0.8460(5) 0.6318(7) 0.7012(11) 1 1.8
C7 C 2 -1.1698(6) 1.1548(8) 0.7423(16) 1 1.5
C8 C 2 -0.7685(5) 0.9686(8) 0.8182(15) 1 1.5
C9 C 2 -0.6107(5) 0.8049(10) 0.810(2) 1 1.5
H5 H 2 -0.5333(5) 0.7894(11) 0.822(3) 1 1.8
C10 C 2 -0.8165(5) 1.1033(7) 0.8406(16) 1 1.5
H6 H 2 -0.7694(6) 1.1819(8) 0.875(2) 1 1.8
C11 C 2 -0.9878(6) 1.2638(7) 0.8288(15) 1 1.5
H7 H 2 -0.9448(7) 1.3460(7) 0.8617(19) 1 1.8
C12 C 2 -0.6503(5) 0.9391(9) 0.841(2) 1 1.5
H8 H 2 -0.5999(5) 1.0148(10) 0.878(3) 1 1.8
C13 C 2 -1.1006(6) 1.2763(7) 0.7965(16) 1 1.5
H9 H 2 -1.1342(7) 1.3671(8) 0.8098(19) 1 1.8
H12 H 2 -1.0042(5) 0.7861(7) 0.7005(9) 1 1.8
Zn1 Zn 2 -0.6828 0.3859 0.4634 1 1
Cl1 Cl 2 -0.8744 0.3903 0.4279 1 0.9
Cl2 Cl 2 -0.6417 0.4629 0.1953 1 0.9
Cl3 Cl 2 -0.6029 0.1808 0.5205 1 0.9
H10 H 2 -1.32 1.127 0.77 1 1.8
H11 H 2 -1.3 1.276 0.7 1 1.8
H13 H 2 -0.65 0.514 0.86 1 1.8
H14 H 2 -0.55 0.564 0.77 1 1.8

#==============================================================================
# PD Data Block - Obs + Calc
#==============================================================================
_pd_proc_2theta_range_min        ? #Lowest value in column 2 below
_pd_proc_2theta_range_max        ? #Lowest value in column 2 below
_pd_proc_2theta_range_inc        
? #Step size between any two points in column 2 below
_pd_meas_number_of_points        ? #This is the last number in column 1 below

loop_
_pd_proc_point_id
_pd_meas_2theta_scan
_pd_proc_intensity_total
_pd_calc_intensity_total
_pd_proc_ls_weight
1 5.00507 790.74629 870.25000 0.00115
2 5.01807 791.24152 858.48993 0.00116
3 5.03107 791.72466 841.00000 0.00119
4 5.04407 792.19581 829.43994 0.00121
5 5.05707 792.65504 835.20996 0.00120
6 5.07007 793.10243 829.43994 0.00121
7 5.08307 793.53807 817.96002 0.00122
8 5.09607 793.96205 835.20996 0.00120
9 5.10907 794.37446 846.81000 0.00118
10 5.12207 794.77536 852.64001 0.00117
11 5.13507 795.16485 852.64001 0.00117
12 5.14807 795.54301 841.00000 0.00119
13 5.16107 795.90993 841.00000 0.00119
14 5.17407 796.26568 852.64001 0.00117
15 5.18707 796.61036 823.69006 0.00121
16 5.20007 796.94404 812.25000 0.00123
17 5.21307 797.26681 829.43994 0.00121
18 5.22607 797.57875 841.00000 0.00119
19 5.23907 797.87995 823.69006 0.00121
20 5.25207 798.17049 829.43994 0.00121
21 5.26507 798.45048 846.81000 0.00118
22 5.27807 798.71999 846.81000 0.00118
23 5.29107 798.97910 858.48993 0.00116
24 5.30407 799.22792 817.96002 0.00122
25 5.31707 799.46651 823.69006 0.00121
26 5.33007 799.69496 817.96002 0.00122
27 5.34307 799.91336 806.56000 0.00124
28 5.35607 800.12179 812.25000 0.00123
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1561 25.28507 1096.61920 1036.84009 0.00096
1562 25.29807 1096.04873 1069.29004 0.00094
1563 25.31107 1095.51976 1049.76013 0.00095
1564 25.32407 1095.03504 1030.40991 0.00097
1565 25.33707 1094.59813 1049.76013 0.00095
1566 25.35007 1094.20885 1024.00000 0.00098
1567 25.36307 1093.90877 1056.25000 0.00095
1568 25.37607 1093.66288 1069.29004 0.00094
1569 25.38907 1093.47260 1075.83997 0.00093
1570 25.40207 1093.33766 1062.75989 0.00094
1571 25.41507 1093.25447 1075.83997 0.00093
1572 25.42807 1093.22691 1082.41016 0.00092
1573 25.44107 1093.25977 1075.83997 0.00093
1574 25.45407 1093.38057 1056.25000 0.00095
1575 25.46707 1093.57399 1075.83997 0.00093
1576 25.48007 1093.83930 1049.76013 0.00095
1577 25.49307 1094.18736 1049.76013 0.00095
1578 25.50607 1094.62777 1043.28992 0.00096
1579 25.51907 1095.17753 1056.25000 0.00095
1580 25.53207 1095.79168 1056.25000 0.00095
1581 25.54507 1096.41397 1062.75989 0.00094
1582 25.55807 1097.08380 1069.29004 0.00094
1583 25.57107 1097.75513 1049.76013 0.00095
1584 25.58407 1098.39587 1062.75989 0.00094
1585 25.59707 1098.99816 1075.83997 0.00093
1586 25.61007 1099.56467 1056.25000 0.00095
1587 25.62307 1100.02999 1056.25000 0.00095
1588 25.63607 1100.49017 1075.83997 0.00093
1589 25.64907 1100.98878 1082.41016 0.00092
1590 25.66207 1101.56398 1049.76013 0.00095
1591 25.67507 1102.23560 1049.76013 0.00095
1592 25.68807 1103.01203 1062.75989 0.00094
1593 25.70107 1104.07616 1062.75989 0.00094
1594 25.71407 1105.43021 1082.41016 0.00092
1595 25.72707 1107.03465 1089.00000 0.00092
1596 25.74007 1108.81876 1069.29004 0.00094
1597 25.75307 1110.67641 1062.75989 0.00094
1598 25.76607 1112.82491 1082.41016 0.00092
1599 25.77907 1115.08113 1108.88989 0.00090
1600 25.79207 1117.45416 1082.41016 0.00092
1601 25.80507 1120.02305 1089.00000 0.00092
1602 25.81807 1122.84991 1102.23999 0.00091
1603 25.83107 1125.99636 1095.60986 0.00091
1604 25.84407 1129.43163 1102.23999 0.00091
1605 25.85707 1133.18416 1102.23999 0.00091
1606 25.87007 1137.33632 1108.88989 0.00090
1607 25.88307 1141.91981 1135.69006 0.00088
1608 25.89607 1147.06758 1142.43994 0.00088
1609 25.90907 1152.74273 1156.00000 0.00087
1610 25.92207 1159.05848 1169.64001 0.00085
1611 25.93507 1166.14890 1162.80994 0.00086
1612 25.94807 1174.25516 1162.80994 0.00086
1613 25.96107 1183.38709 1149.21008 0.00087
1614 25.97407 1193.80924 1162.80994 0.00086
1615 25.98707 1205.74854 1197.15991 0.00084
1616 26.00007 1220.09061 1204.09009 0.00083
1617 26.01307 1236.79349 1204.09009 0.00083
1618 26.02607 1256.44666 1225.00000 0.00082
1619 26.03907 1279.18286 1281.63989 0.00078
1620 26.05207 1307.67186 1310.44006 0.00076
1621 26.06507 1341.88318 1310.44006 0.00076
1622 26.07807 1382.46960 1332.25000 0.00075
1623 26.09107 1430.15032 1421.29004 0.00070
1624 26.10407 1487.33314 1505.43994 0.00066
1625 26.11707 1551.06153 1560.25000 0.00064
1626 26.13007 1617.09561 1624.08997 0.00062
1627 26.14307 1681.36482 1681.00000 0.00059
1628 26.15607 1735.36769 1738.89001 0.00058
1629 26.16907 1767.73194 1806.25000 0.00055
1630 26.18207 1782.78207 1831.83997 0.00055
1631 26.19507 1782.78006 1823.29004 0.00055
1632 26.20807 1771.07683 1814.75989 0.00055
1633 26.22107 1752.07597 1806.25000 0.00055
1634 26.23407 1730.12753 1772.40991 0.00056
1635 26.24707 1706.40251 1738.89001 0.00058
1636 26.26007 1681.92983 1747.23999 0.00057
1637 26.27307 1661.63924 1713.96008 0.00058
1638 26.28607 1651.07105 1705.68994 0.00059
1639 26.29907 1652.38737 1681.00000 0.00059
1640 26.31207 1666.03314 1705.68994 0.00059
1641 26.32507 1694.06356 1764.00000 0.00057
1642 26.33807 1737.00018 1772.40991 0.00056
1643 26.35107 1797.51832 1849.00000 0.00054
1644 26.36407 1872.65355 1927.21008 0.00052
1645 26.37707 1961.50204 2025.00000 0.00049
1646 26.39007 2064.44333 2079.35986 0.00048
1647 26.40307 2173.24860 2209.00000 0.00045
1648 26.41607 2276.53461 2265.75977 0.00044
1649 26.42907 2368.93095 2391.21021 0.00042
1650 26.44207 2449.20044 2500.00000 0.00040
1651 26.45507 2505.69743 2550.25000 0.00039
1652 26.46807 2557.22589 2621.44019 0.00038
1653 26.48107 2610.30494 2611.20996 0.00038
1654 26.49407 2677.62228 2672.89014 0.00037
1655 26.50707 2759.86470 2735.29004 0.00037
1656 26.52007 2862.88444 2830.23999 0.00035
1657 26.53307 2994.90975 2937.64014 0.00034
1658 26.54607 3181.12962 3080.25000 0.00032
1659 26.55907 3433.55452 3329.29004 0.00030
1660 26.57207 3756.24371 3552.15991 0.00028
1661 26.58507 4154.85666 3956.41016 0.00025
1662 26.59807 4671.11579 4422.25000 0.00023
1663 26.61107 5292.65039 4970.25000 0.00020
1664 26.62407 5991.70130 5640.00977 0.00018
1665 26.63707 6748.01631 6642.25000 0.00015
1666 26.65007 7501.35327 7569.00000 0.00013
1667 26.66307 8114.94181 8390.55957 0.00012
1668 26.67607 8534.19318 8968.08984 0.00011
1669 26.68907 8719.01621 9254.43945 0.00011
1670 26.70207 8580.85282 9120.25000 0.00011
1671 26.71507 8257.69339 8649.00000 0.00012
1672 26.72807 7829.48103 8064.04053 0.00012
1673 26.74107 7322.65151 7499.55957 0.00013
1674 26.75407 6728.83788 6855.84033 0.00015
1675 26.76707 6080.21249 6068.41016 0.00016
1676 26.78007 5426.75289 5416.95996 0.00018
1677 26.79307 4798.27532 4637.60986 0.00022
1678 26.80607 4253.42558 4121.63965 0.00024
1679 26.81907 3808.49480 3636.08984 0.00028
1680 26.83207 3441.33088 3226.23999 0.00031
1681 26.84507 3145.91430 3003.03979 0.00033
1682 26.85807 2920.76433 2819.60986 0.00035
1683 26.87107 2741.69551 2631.68994 0.00038
1684 26.88407 2587.94539 2470.09009 0.00040
1685 26.89707 2450.80092 2332.88989 0.00043
1686 26.91007 2325.09792 2246.76025 0.00045
1687 26.92307 2212.07361 2134.44019 0.00047
1688 26.93607 2106.96988 2043.04004 0.00049
1689 26.94907 2009.71239 1962.48999 0.00051
1690 26.96207 1920.22529 1874.88989 0.00053
1691 26.97507 1836.74391 1789.28992 0.00056
1692 26.98807 1758.63214 1713.96008 0.00058
1693 27.00107 1686.89127 1632.16016 0.00061
1694 27.01407 1623.33880 1560.25000 0.00064
1695 27.02707 1569.93856 1513.21008 0.00066
1696 27.04007 1523.66070 1482.25000 0.00067
1697 27.05307 1483.81428 1474.56006 0.00068
1698 27.06607 1450.15443 1466.88989 0.00068
1699 27.07907 1422.21858 1398.76013 0.00071
1700 27.09207 1398.59444 1376.40991 0.00073
1701 27.10507 1378.37932 1361.61011 0.00073
1702 27.11807 1361.52630 1324.96008 0.00075
1703 27.13107 1347.71033 1332.25000 0.00075
1704 27.14407 1336.67623 1346.89001 0.00074
1705 27.15707 1327.92402 1346.89001 0.00074
1706 27.17007 1321.70072 1317.68994 0.00076
1707 27.18307 1317.77568 1303.20984 0.00077
1708 27.19607 1316.33086 1303.20984 0.00077
1709 27.20907 1316.99201 1310.44006 0.00076
1710 27.22207 1320.19867 1324.96008 0.00075
1711 27.23507 1325.94755 1346.89001 0.00074
1712 27.24807 1334.61490 1361.61011 0.00073
1713 27.26107 1346.46968 1361.61011 0.00073
1714 27.27407 1361.67206 1369.00000 0.00073
1715 27.28707 1380.79984 1391.28992 0.00072
1716 27.30007 1404.62381 1428.83997 0.00070
1717 27.31307 1434.67949 1459.24011 0.00069
1718 27.32607 1471.09544 1466.88989 0.00068
1719 27.33907 1515.60154 1497.69006 0.00067
1720 27.35207 1569.44342 1560.25000 0.00064
1721 27.36507 1638.27754 1640.25000 0.00061
1722 27.37807 1721.86693 1747.23999 0.00057
1723 27.39107 1824.03907 1831.83997 0.00055
1724 27.40407 1947.00690 1989.15991 0.00050
1725 27.41707 2102.90733 2097.63989 0.00048
1726 27.43007 2286.63901 2256.25000 0.00044
1727 27.44307 2497.04074 2520.04004 0.00040
1728 27.45607 2730.98087 2745.76025 0.00036
1729 27.46907 2973.22868 2992.09009 0.00033
1730 27.48207 3192.55121 3260.40991 0.00031
1731 27.49507 3378.20022 3457.43994 0.00029
1732 27.50807 3519.53800 3624.04004 0.00028
1733 27.52107 3594.36518 3672.35986 0.00027
1734 27.53407 3616.06938 3672.35986 0.00027
1735 27.54707 3599.86235 3636.08984 0.00028
1736 27.56007 3526.77067 3552.15991 0.00028
1737 27.57307 3407.88024 3352.41016 0.00030
1738 27.58607 3246.71132 3203.55981 0.00031
1739 27.59907 3066.24680 3036.00977 0.00033
1740 27.61207 2879.23981 2819.60986 0.00035
1741 27.62507 2698.86620 2641.96021 0.00038
1742 27.63807 2540.17527 2470.09009 0.00040
1743 27.65107 2400.48129 2323.23999 0.00043
1744 27.66407 2283.72301 2237.29004 0.00045
1745 27.67707 2195.09095 2152.96021 0.00046
1746 27.69007 2135.98945 2097.63989 0.00048
1747 27.70307 2102.31417 2097.63989 0.00048
1748 27.71607 2086.17670 2061.16016 0.00049
1749 27.72907 2076.91802 2043.04004 0.00049
1750 27.74207 2066.26857 2025.00000 0.00049
1751 27.75507 2045.73983 2043.04004 0.00049
1752 27.76807 2006.43916 1980.25000 0.00050
1753 27.78107 1961.78304 1892.25000 0.00053
1754 27.79407 1913.23550 1849.00000 0.00054
1755 27.80707 1864.97360 1866.24011 0.00054
1756 27.82007 1814.76192 1789.28992 0.00056
1757 27.83307 1766.40240 1797.76013 0.00056
1758 27.84607 1721.51250 1705.68994 0.00059
1759 27.85907 1683.99063 1664.63989 0.00060
1760 27.87207 1659.32920 1681.00000 0.00059
1761 27.88507 1647.46378 1624.08997 0.00062
1762 27.89807 1648.03272 1664.63989 0.00060
1763 27.91107 1658.17858 1648.35986 0.00061
1764 27.92407 1673.01709 1648.35986 0.00061
1765 27.93707 1688.26272 1681.00000 0.00059
1766 27.95007 1702.53886 1697.44006 0.00059
1767 27.96307 1710.82752 1738.89001 0.00058
1768 27.97607 1714.96099 1738.89001 0.00058
1769 27.98907 1715.76954 1705.68994 0.00059
1770 28.00207 1710.04458 1664.63989 0.00060
1771 28.01507 1690.74919 1681.00000 0.00059
1772 28.02807 1660.84043 1664.63989 0.00060
1773 28.04107 1623.92377 1600.00000 0.00063
1774 28.05407 1583.11320 1552.36011 0.00064
1775 28.06707 1541.89222 1528.80994 0.00065
1776 28.08007 1503.56018 1497.69006 0.00067
1777 28.09307 1467.54760 1436.41016 0.00070
1778 28.10607 1434.58373 1383.84009 0.00072
1779 28.11907 1405.89939 1398.76013 0.00071
1780 28.13207 1384.07829 1369.00000 0.00073
1781 28.14507 1369.12672 1376.40991 0.00073
1782 28.15807 1362.27837 1346.89001 0.00074
1783 28.17107 1364.32865 1361.61011 0.00073
1784 28.18407 1375.90691 1391.28992 0.00072
1785 28.19707 1395.81004 1436.41016 0.00070
1786 28.21007 1425.56658 1474.56006 0.00068
1787 28.22307 1468.50114 1521.00000 0.00066
1788 28.23607 1524.06665 1584.03992 0.00063
1789 28.24907 1593.17044 1656.49011 0.00060
1790 28.26207 1677.56979 1747.23999 0.00057
1791 28.27507 1782.16574 1909.69006 0.00052
1792 28.28807 1903.43213 2025.00000 0.00049
1793 28.30107 2038.82694 2199.61011 0.00045
1794 28.31407 2185.17409 2371.69019 0.00042
1795 28.32707 2337.17683 2490.01025 0.00040
1796 28.34007 2492.20916 2621.44019 0.00038
1797 28.35307 2638.33037 2745.76025 0.00036
1798 28.36607 2766.72834 2830.23999 0.00035
1799 28.37907 2859.92307 2862.25000 0.00035
1800 28.39207 2887.06001 2862.25000 0.00035
1801 28.40507 2861.87424 2819.60986 0.00035
1802 28.41807 2791.93540 2693.61011 0.00037
1803 28.43107 2687.95230 2570.48999 0.00039
1804 28.44407 2562.40653 2450.25000 0.00041
1805 28.45707 2426.69444 2323.23999 0.00043
1806 28.47007 2281.84749 2180.89014 0.00046
1807 28.48307 2129.73962 2016.01013 0.00050
1808 28.49607 1976.60763 1909.69006 0.00052
1809 28.50907 1834.89553 1806.25000 0.00055
1810 28.52207 1708.16111 1656.49011 0.00060
1811 28.53507 1598.67843 1536.64001 0.00065
1812 28.54807 1511.02525 1474.56006 0.00068
1813 28.56107 1441.22129 1421.29004 0.00070
1814 28.57407 1384.71632 1383.84009 0.00072
1815 28.58707 1339.99685 1332.25000 0.00075
1816 28.60007 1306.70803 1288.81006 0.00078
1817 28.61307 1283.89772 1274.49011 0.00078
1818 28.62607 1269.16950 1260.25000 0.00079
1819 28.63907 1262.05853 1260.25000 0.00079
1820 28.65207 1262.71379 1260.25000 0.00079
1821 28.66507 1271.38859 1267.35986 0.00079
1822 28.67807 1286.14401 1281.63989 0.00078
1823 28.69107 1304.93810 1288.81006 0.00078
1824 28.70407 1325.88709 1324.96008 0.00075
1825 28.71707 1345.65754 1361.61011 0.00073
1826 28.73007 1358.37768 1369.00000 0.00073
1827 28.74307 1364.09626 1361.61011 0.00073
1828 28.75607 1360.23109 1361.61011 0.00073
1829 28.76907 1349.48494 1346.89001 0.00074
1830 28.78207 1333.58300 1339.55994 0.00075
1831 28.79507 1314.70474 1303.20984 0.00077
1832 28.80807 1293.52025 1267.35986 0.00079
1833 28.82107 1270.88976 1253.16016 0.00080
1834 28.83407 1247.37506 1218.01013 0.00082
1835 28.84707 1223.83318 1211.03992 0.00083
1836 28.86007 1199.78440 1190.25000 0.00084
1837 28.87307 1176.34200 1156.00000 0.00087
1838 28.88607 1154.10713 1149.21008 0.00087
1839 28.89907 1131.87841 1108.88989 0.00090
1840 28.91207 1111.17528 1082.41016 0.00092
1841 28.92507 1092.11575 1056.25000 0.00095
1842 28.93807 1074.68618 1062.75989 0.00094
1843 28.95107 1058.32291 1011.23993 0.00099
1844 28.96407 1042.93118 1017.60999 0.00098
1845 28.97707 1028.57474 1030.40991 0.00097
1846 28.99007 1015.36131 1004.89008 0.00100
1847 29.00307 1003.75323 973.44006 0.00103
1848 29.01607 994.15062 961.00000 0.00104
1849 29.02907 986.34472 992.25000 0.00101
1850 29.04207 980.23386 979.68994 0.00102
1851 29.05507 975.93301 961.00000 0.00104
1852 29.06807 973.31415 961.00000 0.00104
1853 29.08107 972.38271 967.21002 0.00103
1854 29.09407 973.01600 954.81000 0.00105
1855 29.10707 975.32757 973.44006 0.00103
1856 29.12007 979.38219 967.21002 0.00103
1857 29.13307 985.92097 985.95996 0.00101
1858 29.14607 994.75114 985.95996 0.00101
1859 29.15907 1005.86542 985.95996 0.00101
1860 29.17207 1019.08436 1017.60999 0.00098
1861 29.18507 1034.16875 1011.23993 0.00099
1862 29.19807 1049.19008 1056.25000 0.00095
1863 29.21107 1062.37187 1036.84009 0.00096
1864 29.22407 1072.40362 1082.41016 0.00092
1865 29.23707 1077.61629 1075.83997 0.00093
1866 29.25007 1076.32647 1075.83997 0.00093
1867 29.26307 1071.96088 1075.83997 0.00093
1868 29.27607 1065.48817 1049.76013 0.00095
1869 29.28907 1057.65777 1062.75989 0.00094
1870 29.30207 1048.37169 1043.28992 0.00096
1871 29.31507 1038.02382 1036.84009 0.00096
1872 29.32807 1027.28205 1043.28992 0.00096
1873 29.34107 1016.66074 1024.00000 0.00098
1874 29.35407 1007.18021 1004.89008 0.00100
1875 29.36707 1000.06336 979.68994 0.00102
1876 29.38007 995.51433 992.25000 0.00101
1877 29.39307 993.47179 954.81000 0.00105
1878 29.40607 993.99288 954.81000 0.00105
1879 29.41907 997.40027 979.68994 0.00102
1880 29.43207 1003.49201 948.63995 0.00105
1881 29.44507 1011.63054 942.49005 0.00106
1882 29.45807 1021.37314 973.44006 0.00103
1883 29.47107 1032.45641 961.00000 0.00104
1884 29.48407 1043.85401 973.44006 0.00103
1885 29.49707 1054.64894 979.68994 0.00102
1886 29.51007 1065.06661 1004.89008 0.00100
1887 29.52307 1075.24406 1056.25000 0.00095
1888 29.53607 1085.77858 1036.84009 0.00096
1889 29.54907 1097.38014 1036.84009 0.00096
1890 29.56207 1110.56794 1049.76013 0.00095
1891 29.57507 1125.35498 1056.25000 0.00095
1892 29.58807 1142.83336 1049.76013 0.00095
1893 29.60107 1163.46625 1089.00000 0.00092
1894 29.61407 1187.24945 1108.88989 0.00090
1895 29.62707 1214.00349 1156.00000 0.00087
1896 29.64007 1245.59765 1149.21008 0.00087
1897 29.65307 1282.79814 1156.00000 0.00087
1898 29.66607 1324.94538 1211.03992 0.00083
1899 29.67907 1374.68375 1274.49011 0.00078
1900 29.69207 1436.84252 1317.68994 0.00076
1901 29.70507 1515.13310 1346.89001 0.00074
1902 29.71807 1608.52491 1451.60986 0.00069
1903 29.73107 1718.00094 1568.15991 0.00064
1904 29.74407 1847.21587 1722.25000 0.00058
1905 29.75707 1991.76244 1909.69006 0.00052
1906 29.77007 2138.36716 2097.63989 0.00048
1907 29.78307 2277.68446 2313.60986 0.00043
1908 29.79607 2392.88234 2470.09009 0.00040
1909 29.80907 2455.36358 2590.81006 0.00039
1910 29.82207 2477.34972 2631.68994 0.00038
1911 29.83507 2463.13377 2631.68994 0.00038
1912 29.84807 2418.54193 2550.25000 0.00039
1913 29.86107 2351.87650 2480.04004 0.00040
1914 29.87407 2269.55994 2450.25000 0.00041
1915 29.88707 2172.58193 2313.60986 0.00043
1916 29.90007 2061.22744 2152.96021 0.00046
1917 29.91307 1938.98014 1998.09009 0.00050
1918 29.92607 1820.01956 1849.00000 0.00054
1919 29.93907 1709.02904 1697.44006 0.00059
1920 29.95207 1610.09474 1552.36011 0.00064
1921 29.96507 1530.65721 1482.25000 0.00067
1922 29.97807 1464.81220 1444.00000 0.00069
1923 29.99107 1411.64206 1361.61011 0.00073
1924 30.00407 1370.67113 1303.20984 0.00077
1925 30.01707 1343.15689 1281.63989 0.00078
1926 30.03007 1325.05973 1260.25000 0.00079
1927 30.04307 1313.93491 1239.04004 0.00081
1928 30.05607 1308.90519 1253.16016 0.00080
1929 30.06907 1309.56204 1246.08997 0.00080
1930 30.08207 1315.58108 1260.25000 0.00079
1931 30.09507 1326.72377 1260.25000 0.00079
1932 30.10807 1343.80167 1281.63989 0.00078
1933 30.12107 1370.67313 1324.96008 0.00075
1934 30.13407 1407.70737 1354.23999 0.00074
1935 30.14707 1454.51304 1391.28992 0.00072
1936 30.16007 1511.53827 1428.83997 0.00070
1937 30.17307 1582.18506 1505.43994 0.00066
1938 30.18607 1665.01029 1632.16016 0.00061
1939 30.19907 1756.37677 1747.23999 0.00057
1940 30.21207 1854.69383 1840.41016 0.00054
1941 30.22507 1960.30745 1927.21008 0.00052
1942 30.23807 2065.88053 2052.08984 0.00049
1943 30.25107 2167.71407 2190.23999 0.00046
1944 30.26407 2259.76779 2265.75977 0.00044
1945 30.27707 2333.20197 2401.00000 0.00042
1946 30.29007 2363.71681 2440.36011 0.00041
1947 30.30307 2363.13242 2410.80981 0.00041
1948 30.31607 2336.34585 2371.69019 0.00042
1949 30.32907 2289.02674 2275.29004 0.00044
1950 30.34207 2227.24750 2218.40991 0.00045
1951 30.35507 2155.61690 2171.55981 0.00046
1952 30.36807 2071.47960 2079.35986 0.00048
1953 30.38107 1976.07186 1998.09009 0.00050
1954 30.39407 1871.00139 1831.83997 0.00055
1955 30.40707 1766.61318 1780.84009 0.00056
1956 30.42007 1668.06280 1632.16016 0.00061
1957 30.43307 1578.88898 1568.15991 0.00064
1958 30.44607 1501.49124 1482.25000 0.00067
1959 30.45907 1437.37422 1451.60986 0.00069
1960 30.47207 1382.08249 1428.83997 0.00070
1961 30.48507 1336.24622 1354.23999 0.00074
1962 30.49807 1298.65245 1346.89001 0.00074
1963 30.51107 1270.39558 1239.04004 0.00081
1964 30.52407 1249.27416 1239.04004 0.00081
1965 30.53707 1232.48912 1232.00989 0.00081
1966 30.55007 1219.76688 1211.03992 0.00083
1967 30.56307 1213.34174 1211.03992 0.00083
1968 30.57607 1213.73577 1183.36011 0.00085
1969 30.58907 1220.14510 1211.03992 0.00083
1970 30.60207 1232.63578 1190.25000 0.00084
1971 30.61507 1252.41993 1232.00989 0.00081
1972 30.62807 1279.23852 1239.04004 0.00081
1973 30.64107 1309.75108 1253.16016 0.00080
1974 30.65407 1342.66995 1310.44006 0.00076
1975 30.66707 1374.31144 1361.61011 0.00073
1976 30.68007 1401.37124 1383.84009 0.00072
1977 30.69307 1423.15753 1391.28992 0.00072
1978 30.70607 1439.13366 1413.75989 0.00071
1979 30.71907 1448.41596 1451.60986 0.00069
1980 30.73207 1447.51937 1497.69006 0.00067
1981 30.74507 1435.81772 1444.00000 0.00069
1982 30.75807 1413.54674 1428.83997 0.00070
1983 30.77107 1380.27976 1421.29004 0.00070
1984 30.78407 1336.93433 1391.28992 0.00072
1985 30.79707 1290.89971 1339.55994 0.00075
1986 30.81007 1243.82137 1281.63989 0.00078
1987 30.82307 1196.85030 1260.25000 0.00079
1988 30.83607 1150.67066 1176.48999 0.00085
1989 30.84907 1105.53889 1135.69006 0.00088
1990 30.86207 1062.76759 1089.00000 0.00092
1991 30.87507 1023.15988 1030.40991 0.00097
1992 30.88807 988.87766 985.95996 0.00101
1993 30.90107 959.44607 973.44006 0.00103
1994 30.91407 933.97570 936.36005 0.00107
1995 30.92707 912.14139 900.00000 0.00111
1996 30.94007 894.15907 900.00000 0.00111
1997 30.95307 879.09658 888.03998 0.00113
1998 30.96607 866.09409 876.16003 0.00114
1999 30.97907 854.88998 835.20996 0.00120
2000 30.99207 845.45464 835.20996 0.00120
2001 31.00507 837.49560 852.64001 0.00117
2002 31.01807 830.56831 829.43994 0.00121
2003 31.03107 824.54448 812.25000 0.00123
2004 31.04407 819.44980 817.96002 0.00122
2005 31.05707 815.16215 812.25000 0.00123
2006 31.07007 811.40722 795.24005 0.00126
2007 31.08307 808.08283 806.56000 0.00124
2008 31.09607 805.15707 812.25000 0.00123
2009 31.10907 802.65368 812.25000 0.00123
2010 31.12207 800.46036 800.88995 0.00125
2011 31.13507 798.60106 795.24005 0.00126
2012 31.14807 797.11589 806.56000 0.00124
2013 31.16107 796.07452 812.25000 0.00123
2014 31.17407 795.51312 812.25000 0.00123
2015 31.18707 795.37043 817.96002 0.00122
2016 31.20007 795.68442 800.88995 0.00125
2017 31.21307 796.55316 789.61005 0.00127
2018 31.22607 798.25097 784.00000 0.00128
2019 31.23907 800.75827 795.24005 0.00126
2020 31.25207 804.16066 817.96002 0.00122
2021 31.26507 808.56646 823.69006 0.00121
2022 31.27807 814.45217 823.69006 0.00121
2023 31.29107 822.00913 829.43994 0.00121
2024 31.30407 831.31227 846.81000 0.00118
2025 31.31707 842.60754 870.25000 0.00115
2026 31.33007 856.70721 876.16003 0.00114
2027 31.34307 874.44631 870.25000 0.00115
2028 31.35607 895.57075 900.00000 0.00111
2029 31.36907 920.17156 924.15997 0.00108
2030 31.38207 948.54521 967.21002 0.00103
2031 31.39507 979.99939 992.25000 0.00101
2032 31.40807 1011.07852 1017.60999 0.00098
2033 31.42107 1039.51575 1049.76013 0.00095
2034 31.43407 1062.93907 1056.25000 0.00095
2035 31.44707 1074.06691 1056.25000 0.00095
2036 31.46007 1076.15291 1082.41016 0.00092
2037 31.47307 1071.10974 1089.00000 0.00092
2038 31.48607 1060.65556 1075.83997 0.00093
2039 31.49907 1046.45767 1036.84009 0.00096
2040 31.51207 1030.00866 1049.76013 0.00095
2041 31.52507 1011.38828 1017.60999 0.00098
2042 31.53807 990.84762 985.95996 0.00101
2043 31.55107 968.45621 967.21002 0.00103
2044 31.56407 946.57909 942.49005 0.00106
2045 31.57707 926.78841 924.15997 0.00108
2046 31.59007 910.20242 912.04004 0.00110
2047 31.60307 897.67126 918.08997 0.00109
2048 31.61607 890.03490 888.03998 0.00113
2049 31.62907 886.07073 870.25000 0.00115
2050 31.64207 885.90521 858.48993 0.00116
2051 31.65507 888.83451 846.81000 0.00118
2052 31.66807 894.62041 882.09003 0.00113
2053 31.68107 901.79507 888.03998 0.00113
2054 31.69407 908.88584 876.16003 0.00114
2055 31.70707 914.91553 876.16003 0.00114
2056 31.72007 920.74022 846.81000 0.00118
2057 31.73307 926.22706 888.03998 0.00113
2058 31.74607 932.01430 888.03998 0.00113
2059 31.75907 939.43094 876.16003 0.00114
2060 31.77207 949.93449 894.00995 0.00112
2061 31.78507 963.39800 876.16003 0.00114
2062 31.79807 979.99702 918.08997 0.00109
2063 31.81107 1000.57718 936.36005 0.00107
2064 31.82407 1027.66535 924.15997 0.00108
2065 31.83707 1059.89649 973.44006 0.00103
2066 31.85007 1096.55042 1030.40991 0.00097
2067 31.86307 1137.32262 1062.75989 0.00094
2068 31.87607 1177.34959 1082.41016 0.00092
2069 31.88907 1211.71147 1162.80994 0.00086
2070 31.90207 1237.98518 1239.04004 0.00081
2071 31.91507 1253.38284 1246.08997 0.00080
2072 31.92807 1252.29255 1225.00000 0.00082
2073 31.94107 1244.13458 1197.15991 0.00084
2074 31.95407 1231.64249 1197.15991 0.00084
2075 31.96707 1216.98554 1190.25000 0.00084
2076 31.98007 1199.87840 1183.36011 0.00085
2077 31.99307 1181.60298 1162.80994 0.00086
2078 32.00607 1163.49735 1128.95984 0.00089
2079 32.01907 1146.21154 1128.95984 0.00089
2080 32.03207 1131.26128 1089.00000 0.00092
2081 32.04507 1120.85390 1082.41016 0.00092
2082 32.05807 1115.10237 1095.60986 0.00091
2083 32.07107 1112.47756 1062.75989 0.00094
2084 32.08407 1112.76599 1102.23999 0.00091
2085 32.09707 1112.89113 1089.00000 0.00092
2086 32.11007 1110.97818 1115.56006 0.00090
2087 32.12307 1102.58089 1102.23999 0.00091
2088 32.13607 1089.19857 1095.60986 0.00091
2089 32.14907 1071.35961 1056.25000 0.00095
2090 32.16207 1049.76124 1043.28992 0.00096
2091 32.17507 1025.26521 1004.89008 0.00100
2092 32.18807 999.27595 967.21002 0.00103
2093 32.20107 972.38457 967.21002 0.00103
2094 32.21407 944.70517 924.15997 0.00108
2095 32.22707 916.43040 894.00995 0.00112
2096 32.24007 888.82705 888.03998 0.00113
2097 32.25307 862.97995 841.00000 0.00119
2098 32.26607 839.31418 806.56000 0.00124
2099 32.27907 818.18786 795.24005 0.00126
2100 32.29207 800.49598 795.24005 0.00126
2101 32.30507 785.64528 795.24005 0.00126
2102 32.31807 773.14845 778.40997 0.00128
2103 32.33107 762.79390 745.28998 0.00134
2104 32.34407 754.47904 739.84003 0.00135
2105 32.35707 747.99567 745.28998 0.00134
2106 32.37007 742.72847 734.41003 0.00136
2107 32.38307 738.31298 729.00000 0.00137
2108 32.39607 734.41618 729.00000 0.00137
2109 32.40907 730.95932 734.41003 0.00136
2110 32.42207 727.39812 739.84003 0.00135
2111 32.43507 723.48760 729.00000 0.00137
2112 32.44807 719.59487 712.89001 0.00140
2113 32.46107 715.86397 718.23993 0.00139
2114 32.47407 712.34115 712.89001 0.00140
2115 32.48707 708.96648 702.25000 0.00142
2116 32.50007 705.77531 707.56000 0.00141
2117 32.51307 702.76754 707.56000 0.00141
2118 32.52607 700.00400 707.56000 0.00141
2119 32.53907 697.50381 707.56000 0.00141
2120 32.55207 695.39958 691.68994 0.00145
2121 32.56507 693.67721 686.44006 0.00146
2122 32.57807 692.46042 696.95996 0.00143
2123 32.59107 691.69227 691.68994 0.00145
2124 32.60407 691.32854 686.44006 0.00146
2125 32.61707 691.42731 681.21002 0.00147
2126 32.63007 692.18113 670.81000 0.00149
2127 32.64307 693.50375 676.00000 0.00148
2128 32.65607 695.29321 686.44006 0.00146
2129 32.66907 697.41961 691.68994 0.00145
2130 32.68207 699.58834 696.95996 0.00143
2131 32.69507 701.35515 691.68994 0.00145
2132 32.70807 702.65311 696.95996 0.00143
2133 32.72107 703.30819 686.44006 0.00146
2134 32.73407 703.08128 702.25000 0.00142
2135 32.74707 702.43868 707.56000 0.00141
2136 32.76007 701.89864 681.21002 0.00147
2137 32.77307 701.49523 696.95996 0.00143
2138 32.78607 701.19527 723.60999 0.00138
2139 32.79907 700.88832 696.95996 0.00143
2140 32.81207 700.53567 670.81000 0.00149
2141 32.82507 699.90972 681.21002 0.00147
2142 32.83807 698.97844 696.95996 0.00143
2143 32.85107 697.85682 676.00000 0.00148
2144 32.86407 696.25567 655.36005 0.00153
2145 32.87707 694.50701 665.63995 0.00150
2146 32.89007 692.59689 665.63995 0.00150
2147 32.90307 690.58053 655.36005 0.00153
2148 32.91607 688.13529 681.21002 0.00147
2149 32.92907 685.15103 660.49005 0.00151
2150 32.94207 681.92083 665.63995 0.00150
2151 32.95507 678.58367 645.15997 0.00155
2152 32.96807 675.21448 660.49005 0.00151
2153 32.98107 671.97918 655.36005 0.00153
2154 32.99407 668.92350 645.15997 0.00155
2155 33.00707 666.13098 665.63995 0.00150
2156 33.02007 663.65610 655.36005 0.00153
2157 33.03307 661.50225 670.81000 0.00149
2158 33.04607 659.74419 676.00000 0.00148
2159 33.05907 658.51483 681.21002 0.00147
2160 33.07207 657.79377 665.63995 0.00150
2161 33.08507 657.57023 696.95996 0.00143
2162 33.09807 657.88551 665.63995 0.00150
2163 33.11107 658.84051 635.04004 0.00157
2164 33.12407 660.43524 686.44006 0.00146
2165 33.13707 662.67930 691.68994 0.00145
2166 33.15007 665.62926 676.00000 0.00148
2167 33.16307 669.52980 686.44006 0.00146
2168 33.17607 674.57488 696.95996 0.00143
2169 33.18907 680.72654 691.68994 0.00145
2170 33.20207 688.06198 702.25000 0.00142
2171 33.21507 696.86658 723.60999 0.00138
2172 33.22807 707.36090 718.23993 0.00139
2173 33.24107 718.72640 745.28998 0.00134
2174 33.25407 730.54224 767.29004 0.00130
2175 33.26707 742.24850 784.00000 0.00128
2176 33.28007 751.69164 806.56000 0.00124
2177 33.29307 758.47392 800.88995 0.00125
2178 33.30607 762.54755 829.43994 0.00121
2179 33.31907 764.04097 829.43994 0.00121
2180 33.33207 763.37146 846.81000 0.00118
2181 33.34507 762.12671 829.43994 0.00121
2182 33.35807 760.73345 852.64001 0.00117
2183 33.37107 759.36505 812.25000 0.00123
2184 33.38407 758.17715 800.88995 0.00125
2185 33.39707 756.83244 795.24005 0.00126
2186 33.41007 755.71575 806.56000 0.00124
2187 33.42307 754.95394 800.88995 0.00125
2188 33.43607 754.34314 795.24005 0.00126
2189 33.44907 753.41167 806.56000 0.00124
2190 33.46207 751.60707 784.00000 0.00128
2191 33.47507 748.59836 795.24005 0.00126
2192 33.48807 743.77710 795.24005 0.00126
2193 33.50107 738.25831 795.24005 0.00126
2194 33.51407 732.43276 789.61005 0.00127
2195 33.52707 726.70219 784.00000 0.00128
2196 33.54007 720.83680 761.76001 0.00131
2197 33.55307 715.21205 750.75995 0.00133
2198 33.56607 709.59127 750.75995 0.00133
2199 33.57907 704.07651 734.41003 0.00136
2200 33.59207 699.11652 729.00000 0.00137
2201 33.60507 695.27298 734.41003 0.00136
2202 33.61807 692.76973 734.41003 0.00136
2203 33.63107 691.71197 723.60999 0.00138
2204 33.64407 692.68271 718.23993 0.00139
2205 33.65707 695.87457 707.56000 0.00141
2206 33.67007 700.99679 712.89001 0.00140
2207 33.68307 708.09226 723.60999 0.00138
2208 33.69607 717.87912 723.60999 0.00138
2209 33.70907 729.90721 745.28998 0.00134
2210 33.72207 743.47880 756.25000 0.00132
2211 33.73507 758.09328 767.29004 0.00130
2212 33.74807 772.27868 778.40997 0.00128
2213 33.76107 783.77095 789.61005 0.00127
2214 33.77407 791.78730 817.96002 0.00122
2215 33.78707 795.66152 823.69006 0.00121
2216 33.80007 793.96603 812.25000 0.00123
2217 33.81307 788.83056 806.56000 0.00124
2218 33.82607 781.85418 784.00000 0.00128
2219 33.83907 773.56995 772.83997 0.00129
2220 33.85207 764.08172 767.29004 0.00130
2221 33.86507 753.16580 750.75995 0.00133
2222 33.87807 741.13019 756.25000 0.00132
2223 33.89107 728.16661 745.28998 0.00134
2224 33.90407 714.68313 729.00000 0.00137
2225 33.91707 701.87081 718.23993 0.00139
2226 33.93007 690.11454 686.44006 0.00146
2227 33.94307 679.63287 681.21002 0.00147
2228 33.95607 670.78274 681.21002 0.00147
2229 33.96907 663.57854 670.81000 0.00149
2230 33.98207 657.52591 665.63995 0.00150
2231 33.99507 652.56740 665.63995 0.00150
2232 34.00807 648.67191 676.00000 0.00148
2233 34.02107 645.75001 665.63995 0.00150
2234 34.03407 643.49445 655.36005 0.00153
2235 34.04707 641.90522 645.15997 0.00155
2236 34.06007 640.93973 660.49005 0.00151
2237 34.07307 640.58823 655.36005 0.00153
2238 34.08607 640.70590 645.15997 0.00155
2239 34.09907 641.35544 635.04004 0.00157
2240 34.11207 642.55922 640.08997 0.00156
2241 34.12507 644.31797 655.36005 0.00153
2242 34.13807 646.57672 655.36005 0.00153
2243 34.15107 649.45582 665.63995 0.00150
2244 34.16407 653.09410 676.00000 0.00148
2245 34.17707 657.45318 660.49005 0.00151
2246 34.19007 662.54792 650.25000 0.00154
2247 34.20307 668.53783 681.21002 0.00147
2248 34.21607 675.86229 686.44006 0.00146
2249 34.22907 684.40098 707.56000 0.00141
2250 34.24207 694.28056 686.44006 0.00146
2251 34.25507 705.68850 686.44006 0.00146
2252 34.26807 719.66249 745.28998 0.00134
2253 34.28107 735.94557 734.41003 0.00136
2254 34.29407 754.77765 756.25000 0.00132
2255 34.30707 776.43663 772.83997 0.00129
2256 34.32007 802.54155 812.25000 0.00123
2257 34.33307 832.64485 846.81000 0.00118
2258 34.34607 866.26295 894.00995 0.00112
2259 34.35907 903.13351 924.15997 0.00108
2260 34.37207 942.87646 973.44006 0.00103
2261 34.38507 983.30786 1017.60999 0.00098
2262 34.39807 1022.84980 1043.28992 0.00096
2263 34.41107 1060.57833 1069.29004 0.00094
2264 34.42407 1095.29181 1082.41016 0.00092
2265 34.43707 1125.44519 1128.95984 0.00089
2266 34.45007 1150.60439 1142.43994 0.00088
2267 34.46307 1169.80918 1149.21008 0.00087
2268 34.47607 1182.07372 1142.43994 0.00088
2269 34.48907 1183.98333 1135.69006 0.00088
2270 34.50207 1181.37553 1149.21008 0.00087
2271 34.51507 1176.23726 1135.69006 0.00088
2272 34.52807 1171.26025 1115.56006 0.00090
2273 34.54107 1167.75093 1082.41016 0.00092
2274 34.55407 1165.07506 1115.56006 0.00090
2275 34.56707 1162.36972 1115.56006 0.00090
2276 34.58007 1157.80089 1115.56006 0.00090
2277 34.59307 1147.61989 1102.23999 0.00091
2278 34.60607 1132.28721 1108.88989 0.00090
2279 34.61907 1111.79908 1075.83997 0.00093
2280 34.63207 1085.46278 1056.25000 0.00095
2281 34.64507 1055.74334 1024.00000 0.00098
2282 34.65807 1026.49613 1024.00000 0.00098
2283 34.67107 997.59643 992.25000 0.00101
2284 34.68407 969.32701 973.44006 0.00103
2285 34.69707 940.61706 942.49005 0.00106
2286 34.71007 911.82495 912.04004 0.00110
2287 34.72307 882.69416 900.00000 0.00111
2288 34.73607 853.57866 876.16003 0.00114
2289 34.74907 826.09428 852.64001 0.00117
2290 34.76207 801.02541 829.43994 0.00121
2291 34.77507 778.11539 806.56000 0.00124
2292 34.78807 757.49666 784.00000 0.00128
2293 34.80107 739.85242 739.84003 0.00135
2294 34.81407 724.30739 756.25000 0.00132
2295 34.82707 710.61382 761.76001 0.00131
2296 34.84007 698.61591 745.28998 0.00134
2297 34.85307 688.49076 712.89001 0.00140
2298 34.86607 679.65615 691.68994 0.00145
2299 34.87907 671.76954 696.95996 0.00143
2300 34.89207 664.79858 696.95996 0.00143
2301 34.90507 658.83909 681.21002 0.00147
2302 34.91807 653.80355 676.00000 0.00148
2303 34.93107 649.65054 665.63995 0.00150
2304 34.94407 646.37540 676.00000 0.00148
2305 34.95707 644.09375 670.81000 0.00149
2306 34.97007 642.74488 660.49005 0.00151
2307 34.98307 642.27305 665.63995 0.00150
2308 34.99607 642.64383 670.81000 0.00149
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4218 59.82607 554.73450 542.88995 0.00184
4219 59.83907 550.23841 538.24005 0.00186
4220 59.85207 545.72241 529.00000 0.00189
4221 59.86507 541.32455 529.00000 0.00189
4222 59.87807 537.10542 519.83997 0.00192
4223 59.89107 533.03298 515.29004 0.00194
4224 59.90407 529.13519 524.40997 0.00191
4225 59.91707 525.58185 533.61005 0.00187
4226 59.93007 522.36546 533.61005 0.00187
4227 59.94307 519.43244 524.40997 0.00191
4228 59.95607 516.72920 524.40997 0.00191
4229 59.96907 514.15436 519.83997 0.00192
4230 59.98207 511.69518 524.40997 0.00191
4231 59.99507 509.27228 529.00000 0.00189

#==============================================================================
# Reflections Data Block
#==============================================================================
_reflns_number_total             
? #Can find this by looking at line numbers in table below
_reflns_limit_h_min              ? #All of these - see table below
_reflns_limit_h_max              ?
_reflns_limit_k_min              ?
_reflns_limit_k_max              ?
_reflns_limit_l_min              ?
_reflns_limit_l_max              ?
_reflns_d_resolution_high        ? #Look in column 4 below
_reflns_d_resolution_low         ?
# start Validation Reply Form
_vrf_ATOM006_I                   
;
PROBLEM: _atom_site_U_iso_or_equiv is missing
RESPONSE: Thermal parameters quoted in Beq
;
# end Validation Reply Form
#--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--#
