# 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_qww
_audit_block_doi                 10.5517/ccdc.csd.cc27pr90
_database_code_depnum_ccdc_archive 'CCDC 2076482'
loop_
_audit_author_name
_audit_author_address
'Ding-Chong Han'
;Jiangxi University of Science and Technology
China
;
_audit_update_record             
;
2021-05-31 deposited with the CCDC.	2021-06-29 downloaded from the CCDC.
;
_audit_creation_date             2021-05-30
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         '2(Cl O4), C13 H16 N2'
_chemical_formula_sum            'C13 H16 Cl2 N2 O8'
_chemical_formula_weight         399.18
_chemical_absolute_configuration unk
_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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           18
_space_group_name_H-M_alt        'P 21 21 2'
_space_group_name_Hall           'P 2 2ab'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, -y, z'
3 'x+1/2, -y+1/2, -z'
4 '-x+1/2, y+1/2, -z'

_cell_length_a                   13.0155(7)
_cell_length_b                   13.2744(7)
_cell_length_c                   4.9013(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     846.81(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    1486
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.140
_cell_measurement_theta_min      3.076
_exptl_absorpt_coefficient_mu    0.429
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6337
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0499 before and 0.0417 after correction.
The Ratio of minimum to maximum transmission is 0.8499.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear whiteish white'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   whiteish
_exptl_crystal_colour_primary    white
_exptl_crystal_density_diffrn    1.566
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             412
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0141
_diffrn_reflns_av_unetI/netI     0.0144
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_limit_l_min       -5
_diffrn_reflns_number            4419
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.19
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       ?
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                1224
_reflns_number_total             1483
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         0.673
_refine_diff_density_min         -0.618
_refine_diff_density_rms         0.075
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.0(4)
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.182
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     115
_refine_ls_number_reflns         1483
_refine_ls_number_restraints     35
_refine_ls_R_factor_all          0.0766
_refine_ls_R_factor_gt           0.0657
_refine_ls_restrained_S_all      1.304
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1080P)²+0.6241P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1970
_refine_ls_wR_factor_ref         0.2120
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.8(3)
 0.2(3)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
3. Rigid bond restraints
 N1, C4, C5, C6
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
4. Uiso/Uaniso restraints and constraints
Uanis(N1) \\sim Ueq, Uanis(C4) \\sim Ueq, Uanis(C5) \\sim Ueq, Uanis(C6) \\sim
Ueq, Uanis(C7) \\sim Ueq: with sigma of 0.002 and sigma for terminal atoms of
0.004
5. Others
 Fixed Sof: H1A(0.5) H1B(0.5)
6.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B)
6.b Aromatic/amide H refined with riding coordinates:
 N1(H1), C4(H4), C5(H5), C6(H6), C7(H7)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_site_symmetry_order
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Cl1 Cl 0.50031(17) 0.71135(8) 0.3069(2) 0.0647(5) Uani 1 d . . 1 . . .
O1 O 0.4997(3) 0.6078(3) 0.3894(8) 0.0795(10) Uani 1 d . . 1 . . .
O2 O 0.4994(7) 0.7201(4) 0.0206(8) 0.1133(17) Uani 1 d . . 1 . . .
O3 O 0.4106(4) 0.7570(3) 0.414(2) 0.105(3) Uani 1 d . . 1 . . .
O4 O 0.5901(4) 0.7584(4) 0.4115(19) 0.100(2) Uani 1 d . . 1 . . .
N1 N 0.6578(5) 0.5087(5) 0.7478(12) 0.0941(13) Uani 1 d . . 1 . U .
H1 H 0.6087 0.5135 0.6313 0.113 Uiso 1 calc . . 1 R . .
C1 C 1.0000 0.5000 1.1274(12) 0.0546(13) Uani 1 d . . 2 S T P
H1A H 1.0002 0.4410 1.0107 0.065 Uiso 0.50 calc . . 1 R . .
H1B H 0.9998 0.5590 1.0107 0.065 Uiso 0.50 calc . . 1 R . .
C2 C 0.9023(3) 0.4997(5) 1.2989(9) 0.0625(12) Uani 1 d . . 1 . . .
H2A H 0.9005 0.4400 1.4131 0.075 Uiso 1 calc . . 1 R . .
H2B H 0.9009 0.5585 1.4163 0.075 Uiso 1 calc . . 1 R . .
C3 C 0.8109(3) 0.5006(5) 1.1125(8) 0.0541(10) Uani 1 d . . 1 . . .
C4 C 0.7690(5) 0.4109(5) 1.024(2) 0.0893(19) Uani 1 d . . 1 . U .
H4 H 0.7903 0.3484 1.0890 0.107 Uiso 1 calc . . 1 R . .
C5 C 0.6851(6) 0.4234(6) 0.812(3) 0.0979(17) Uani 1 d . . 1 . U .
H5 H 0.6548 0.3673 0.7314 0.117 Uiso 1 calc . . 1 R . .
C6 C 0.6967(6) 0.5934(6) 0.841(3) 0.1015(19) Uani 1 d . . 1 . U .
H6 H 0.6702 0.6554 0.7869 0.122 Uiso 1 calc . . 1 R . .
C7 C 0.7734(5) 0.5877(5) 1.009(2) 0.087(2) Uani 1 d . . 1 . U .
H7 H 0.8046 0.6475 1.0631 0.104 Uiso 1 calc . . 1 R . .


_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
Cl1 O1 1.433(4) . ?
Cl1 O2 1.408(4) . ?
Cl1 O3 1.416(6) . ?
Cl1 O4 1.420(6) . ?
N1 C5 1.227(9) . ?
N1 C6 1.314(10) . ?
C1 C2 1.525(5) . ?
C1 C2 1.525(5) 2_765 ?
C2 C3 1.500(6) . ?
C3 C4 1.380(9) . ?
C3 C7 1.353(9) . ?
C4 C5 1.519(14) . ?
C6 C7 1.299(14) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Cl1 O1 111.1(3) . . ?
O2 Cl1 O3 109.1(6) . . ?
O2 Cl1 O4 109.3(6) . . ?
O3 Cl1 O1 107.6(3) . . ?
O3 Cl1 O4 110.9(3) . . ?
O4 Cl1 O1 108.9(3) . . ?
C5 N1 C6 126.1(7) . . ?
C2 C1 C2 113.1(5) 2_765 . ?
C3 C2 C1 109.0(3) . . ?
C4 C3 C2 119.8(6) . . ?
C7 C3 C2 121.4(6) . . ?
C7 C3 C4 118.6(5) . . ?
C3 C4 C5 113.9(7) . . ?
N1 C5 C4 119.0(8) . . ?
C7 C6 N1 117.8(8) . . ?
C6 C7 C3 124.4(7) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.8(3)
2 0.2(3)
# start Validation Reply Form
_vrf_PLAT111_qww                 
;
PROBLEM: ADDSYM Detects New (Pseudo) Centre of Symmetry .        100 %Fit  
RESPONSE:The crystal is a twin and the symmetry elements have a false mirror plane owing to high-temperature disorder and other reasons.
;
_vrf_PLAT112_qww                 
;
PROBLEM: ADDSYM Detects New (Pseudo) Symm. Elem         n        100 %Fit  
RESPONSE: The crystal is a twin and the symmetry elements has a false mirror plane owing to high-temperature disorder and other reasons.
;
_vrf_PLAT113_qww                 
;
PROBLEM: ADDSYM Suggests Possible Pseudo/New  Space Group       Pmmn Check 
RESPONSE: The crystal is a twin and the symmetry elements has a false mirror plane owing to high-temperature disorder and other reasons.
;
# end Validation Reply Form

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_sssdi
_database_code_depnum_ccdc_archive 'CCDC 2076487'
loop_
_audit_author_name
_audit_author_address
'Ding-Chong Han'
;Jiangxi University of Science and Technology
China
;
_audit_update_record             
;
2021-04-09 deposited with the CCDC.	2021-06-29 downloaded from the CCDC.
;
_audit_creation_date             2021-02-25
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(Cl O4), C13 H16 N2'
_chemical_formula_sum            'C13 H16 Cl2 N2 O8'
_chemical_formula_weight         399.18
_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'
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      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   4.8478(2)
_cell_length_b                   13.3356(5)
_cell_length_c                   12.8520(5)
_cell_angle_alpha                90
_cell_angle_beta                 90.731(4)
_cell_angle_gamma                90
_cell_volume                     830.79(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2132
_cell_measurement_temperature    240(2)
_cell_measurement_theta_max      27.341
_cell_measurement_theta_min      3.073
_shelx_estimated_absorpt_T_max   0.958
_shelx_estimated_absorpt_T_min   0.918
_exptl_absorpt_coefficient_mu    0.437
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6151
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0701 before and 0.0398 after correction.
The Ratio of minimum to maximum transmission is 0.8250.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear whiteish colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   whiteish
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.596
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             412
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0906
_diffrn_reflns_av_unetI/netI     0.0523
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.896
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            24295
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.852
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.686
_diffrn_reflns_theta_min         2.201
_diffrn_ambient_temperature      240(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.896
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.831
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.804
_reflns_number_gt                4140
_reflns_number_total             4787
_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       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_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    ?
_refine_diff_density_max         0.516
_refine_diff_density_min         -0.551
_refine_diff_density_rms         0.082
_refine_ls_abs_structure_details 
;
 Flack x determined using 1604 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.47(4)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_reflns         4787
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0611
_refine_ls_R_factor_gt           0.0537
_refine_ls_restrained_S_all      1.047
_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)+(0.0941P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1407
_refine_ls_wR_factor_ref         0.1452
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
2.a Secondary CH2 refined with riding coordinates:
 C00E(H00A,H00C), C00F(H00E,H00F), C00G(H00G,H00H)
2.b Aromatic/amide H refined with riding coordinates:
 N00B(H00B), N00D(H00D), C00H(H00I), C00J(H00J), C00K(H00K), C00L(H00L),
 C00M(H00M), C00N(H00N), C00O(H00O), C00P(H00P)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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 0.28578(16) 0.71191(6) 0.77432(7) 0.0394(2) Uani 1 1 d . . . . .
Cl02 Cl 0.33515(17) 0.28929(6) 0.74917(7) 0.0410(2) Uani 1 1 d . . . . .
O003 O 0.4022(8) 0.3936(2) 0.7629(3) 0.0529(7) Uani 1 1 d . . . . .
O004 O 0.3712(7) 0.6072(2) 0.7661(3) 0.0504(7) Uani 1 1 d . . . . .
O005 O 0.3977(7) 0.7519(2) 0.8700(3) 0.0544(8) Uani 1 1 d . . . . .
O006 O 0.3899(7) 0.7666(3) 0.6869(3) 0.0616(9) Uani 1 1 d . . . . .
O007 O -0.0074(6) 0.7171(3) 0.7760(3) 0.0613(8) Uani 1 1 d . . . . .
O008 O 0.4501(7) 0.2559(3) 0.6530(3) 0.0654(9) Uani 1 1 d . . . . .
O009 O 0.4481(8) 0.2339(3) 0.8348(3) 0.0672(10) Uani 1 1 d . . . . .
O00A O 0.0418(6) 0.2766(3) 0.7452(3) 0.0648(9) Uani 1 1 d . . . . .
N00B N 0.7479(8) 0.4883(4) -0.0794(3) 0.0540(9) Uani 1 1 d . . . . .
H00B H 0.6236 0.4872 -0.1277 0.065 Uiso 1 1 calc R . . . .
C00C C 1.1323(7) 0.4905(3) 0.0762(3) 0.0335(7) Uani 1 1 d . . . . .
N00D N 0.7627(8) 0.5606(4) 0.6100(3) 0.0546(9) Uani 1 1 d . . . . .
H00D H 0.6418 0.5715 0.6570 0.066 Uiso 1 1 calc R . . . .
C00E C 1.1472(7) 0.5004(3) 0.2676(3) 0.0395(7) Uani 1 1 d . . . . .
H00A H 1.0272 0.4423 0.2715 0.047 Uiso 1 1 calc R . . . .
H00C H 1.0315 0.5595 0.2623 0.047 Uiso 1 1 calc R . . . .
C00F C 1.3218(7) 0.4923(3) 0.1703(3) 0.0390(7) Uani 1 1 d . . . . .
H00E H 1.4461 0.5492 0.1662 0.047 Uiso 1 1 calc R . . . .
H00F H 1.4315 0.4315 0.1729 0.047 Uiso 1 1 calc R . . . .
C00G C 1.3232(7) 0.5068(3) 0.3679(3) 0.0404(8) Uani 1 1 d . . . . .
H00G H 1.4241 0.4448 0.3783 0.049 Uiso 1 1 calc R . . . .
H00H H 1.4554 0.5611 0.3625 0.049 Uiso 1 1 calc R . . . .
C00H C 1.0577(10) 0.4017(3) 0.0297(3) 0.0468(9) Uani 1 1 d . . . . .
H00I H 1.1382 0.3418 0.0513 0.056 Uiso 1 1 calc R . . . .
C00I C 1.1371(7) 0.5250(3) 0.4575(3) 0.0363(7) Uani 1 1 d . . . . .
C00J C 0.8181(11) 0.5749(4) -0.0380(4) 0.0583(11) Uani 1 1 d . . . . .
H00J H 0.7381 0.6338 -0.0626 0.070 Uiso 1 1 calc R . . . .
C00K C 0.8631(10) 0.4020(4) -0.0489(4) 0.0545(11) Uani 1 1 d . . . . .
H00K H 0.8117 0.3422 -0.0809 0.065 Uiso 1 1 calc R . . . .
C00L C 1.0317(9) 0.6209(3) 0.4751(3) 0.0471(9) Uani 1 1 d . . . . .
H00L H 1.0878 0.6746 0.4343 0.057 Uiso 1 1 calc R . . . .
C00M C 0.8442(10) 0.6353(4) 0.5531(3) 0.0546(10) Uani 1 1 d . . . . .
H00M H 0.7749 0.6992 0.5652 0.066 Uiso 1 1 calc R . . . .
C00N C 1.0113(9) 0.5785(3) 0.0424(3) 0.0502(9) Uani 1 1 d . . . . .
H00N H 1.0588 0.6394 0.0731 0.060 Uiso 1 1 calc R . . . .
C00O C 0.8590(12) 0.4683(4) 0.5982(4) 0.0664(14) Uani 1 1 d . . . . .
H00O H 0.7982 0.4169 0.6412 0.080 Uiso 1 1 calc R . . . .
C00P C 1.0490(11) 0.4487(4) 0.5222(4) 0.0573(11) Uani 1 1 d . . . . .
H00P H 1.1184 0.3842 0.5143 0.069 Uiso 1 1 calc R . . . .


_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
Cl01 O004 1.460(3) . ?
Cl01 O005 1.441(3) . ?
Cl01 O006 1.436(3) . ?
Cl01 O007 1.423(3) . ?
Cl02 O003 1.439(3) . ?
Cl02 O008 1.433(4) . ?
Cl02 O009 1.429(4) . ?
Cl02 O00A 1.432(3) . ?
N00B H00B 0.8600 . ?
N00B C00J 1.314(7) . ?
N00B C00K 1.336(7) . ?
C00C C00F 1.509(4) . ?
C00C C00H 1.372(5) . ?
C00C C00N 1.380(6) . ?
N00D H00D 0.8600 . ?
N00D C00M 1.301(7) . ?
N00D C00O 1.326(7) . ?
C00E H00A 0.9700 . ?
C00E H00C 0.9700 . ?
C00E C00F 1.522(5) . ?
C00E C00G 1.539(5) . ?
C00F H00E 0.9700 . ?
C00F H00F 0.9700 . ?
C00G H00G 0.9700 . ?
C00G H00H 0.9700 . ?
C00G C00I 1.492(5) . ?
C00H H00I 0.9300 . ?
C00H C00K 1.373(6) . ?
C00I C00L 1.396(5) . ?
C00I C00P 1.385(6) . ?
C00J H00J 0.9300 . ?
C00J C00N 1.386(6) . ?
C00K H00K 0.9300 . ?
C00L H00L 0.9300 . ?
C00L C00M 1.375(6) . ?
C00M H00M 0.9300 . ?
C00N H00N 0.9300 . ?
C00O H00O 0.9300 . ?
C00O C00P 1.376(8) . ?
C00P H00P 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
O005 Cl01 O004 108.18(19) . . ?
O006 Cl01 O004 109.0(2) . . ?
O006 Cl01 O005 110.3(2) . . ?
O007 Cl01 O004 109.4(2) . . ?
O007 Cl01 O005 109.5(2) . . ?
O007 Cl01 O006 110.4(2) . . ?
O008 Cl02 O003 108.4(2) . . ?
O009 Cl02 O003 108.8(2) . . ?
O009 Cl02 O008 110.7(3) . . ?
O009 Cl02 O00A 109.7(2) . . ?
O00A Cl02 O003 110.0(2) . . ?
O00A Cl02 O008 109.2(2) . . ?
C00J N00B H00B 118.9 . . ?
C00J N00B C00K 122.2(3) . . ?
C00K N00B H00B 118.9 . . ?
C00H C00C C00F 121.1(4) . . ?
C00H C00C C00N 119.2(3) . . ?
C00N C00C C00F 119.4(4) . . ?
C00M N00D H00D 118.7 . . ?
C00M N00D C00O 122.5(4) . . ?
C00O N00D H00D 118.7 . . ?
H00A C00E H00C 107.8 . . ?
C00F C00E H00A 109.1 . . ?
C00F C00E H00C 109.1 . . ?
C00F C00E C00G 112.6(3) . . ?
C00G C00E H00A 109.1 . . ?
C00G C00E H00C 109.1 . . ?
C00C C00F C00E 108.6(3) . . ?
C00C C00F H00E 110.0 . . ?
C00C C00F H00F 110.0 . . ?
C00E C00F H00E 110.0 . . ?
C00E C00F H00F 110.0 . . ?
H00E C00F H00F 108.3 . . ?
C00E C00G H00G 109.9 . . ?
C00E C00G H00H 109.9 . . ?
H00G C00G H00H 108.3 . . ?
C00I C00G C00E 108.8(3) . . ?
C00I C00G H00G 109.9 . . ?
C00I C00G H00H 109.9 . . ?
C00C C00H H00I 120.2 . . ?
C00C C00H C00K 119.5(4) . . ?
C00K C00H H00I 120.2 . . ?
C00L C00I C00G 120.0(4) . . ?
C00P C00I C00G 122.6(4) . . ?
C00P C00I C00L 117.3(4) . . ?
N00B C00J H00J 120.0 . . ?
N00B C00J C00N 120.1(4) . . ?
C00N C00J H00J 120.0 . . ?
N00B C00K C00H 119.9(4) . . ?
N00B C00K H00K 120.0 . . ?
C00H C00K H00K 120.0 . . ?
C00I C00L H00L 120.2 . . ?
C00M C00L C00I 119.5(4) . . ?
C00M C00L H00L 120.2 . . ?
N00D C00M C00L 120.7(4) . . ?
N00D C00M H00M 119.7 . . ?
C00L C00M H00M 119.7 . . ?
C00C C00N C00J 119.0(4) . . ?
C00C C00N H00N 120.5 . . ?
C00J C00N H00N 120.5 . . ?
N00D C00O H00O 120.1 . . ?
N00D C00O C00P 119.8(5) . . ?
C00P C00O H00O 120.1 . . ?
C00I C00P H00P 120.0 . . ?
C00O C00P C00I 120.1(5) . . ?
C00O C00P H00P 120.0 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
