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

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

data_SMSP_a
_database_code_depnum_ccdc_archive 'CCDC 1979155'
loop_
_audit_author_name
_audit_author_address
'Samit Pramanik'
;Jadavpur university
India
;
_audit_update_record             
;
2020-01-21 deposited with the CCDC.	2020-07-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '2(C21 H15 Cl2 N5 O4), 2(C3 H7 N O), H2 O, O'
_chemical_formula_sum            'C48 H46 Cl4 N12 O12'
_chemical_formula_weight         1124.77

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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   13.8336(11)
_cell_length_b                   14.4635(11)
_cell_length_c                   15.3548(12)
_cell_angle_alpha                66.622(2)
_cell_angle_beta                 71.512(2)
_cell_angle_gamma                85.747(3)
_cell_volume                     2669.8(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    273(2)
_cell_measurement_reflns_used    5230
_cell_measurement_theta_min      2
_cell_measurement_theta_max      27.121

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.399
_exptl_crystal_F_000             1164.0
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.08
_exptl_absorpt_coefficient_mu    0.293
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.955
_exptl_absorpt_correction_T_max  0.977
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      273(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker SMART APEX II CCD area-detector'
_diffrn_measurement_method       'ω and φ'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            93915
_diffrn_reflns_av_unetI/netI     0.0186
_diffrn_reflns_av_R_equivalents  0.0307
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.802
_diffrn_reflns_theta_max         27.121
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             11722
_reflns_number_gt                8680
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²+0.6180P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11722
_refine_ls_number_parameters     753
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0765
_refine_ls_R_factor_gt           0.0534
_refine_ls_wR_factor_ref         0.1886
_refine_ls_wR_factor_gt          0.1636
_refine_ls_goodness_of_fit_ref   1.110
_refine_ls_restrained_S_all      1.110
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl01 Cl 0.61795(5) 0.41785(5) 0.34648(6) 0.0764(2) Uani 1 1 d . . . . .
Cl02 Cl 0.60336(6) -0.04159(5) 1.05514(6) 0.0791(2) Uani 1 1 d . . . . .
Cl03 Cl 0.12153(7) -0.41099(6) 0.98362(6) 0.0867(2) Uani 1 1 d . . . . .
Cl04 Cl 0.08544(7) 0.01941(7) 0.30926(7) 0.0956(3) Uani 1 1 d . . . . .
O005 O 0.42269(17) 0.49936(13) 0.20659(13) 0.0595(4) Uani 1 1 d . . . . .
O006 O 0.62970(14) 0.55967(13) 1.08055(11) 0.0668(4) Uani 1 1 d . . . . .
O007 O 0.13150(14) -0.09874(15) 1.13411(13) 0.0645(4) Uani 1 1 d . . . . .
O008 O 0.12769(16) 0.49920(13) 0.52399(14) 0.0744(5) Uani 1 1 d . . . . .
O009 O 0.60018(16) 0.26770(15) 1.21228(13) 0.0689(5) Uani 1 1 d . . . . .
N00A N 0.64252(12) 0.68850(12) 0.82691(11) 0.0419(4) Uani 1 1 d . . . . .
N00B N 0.12945(12) 0.31686(13) 0.75978(13) 0.0456(4) Uani 1 1 d . . . . .
O00C O 0.64700(18) 0.87539(12) 0.59169(13) 0.0794(6) Uani 1 1 d . . . . .
O3A O 0.92556(15) 0.88122(12) 0.26983(13) 0.0685(5) Uani 1 1 d . . . . .
O00E O 0.14389(16) 0.19255(15) 1.00584(13) 0.0778(5) Uani 1 1 d . . . . .
N00F N 0.63049(14) 0.50066(13) 0.96415(14) 0.0481(4) Uani 1 1 d . . . . .
N00G N 0.63505(14) 0.70908(13) 0.55783(12) 0.0478(4) Uani 1 1 d . . . . .
N00H N 0.64176(14) 0.70505(14) 0.64675(13) 0.0484(4) Uani 1 1 d . . . . .
O00I O 0.10370(17) 0.42014(13) 0.31422(14) 0.0754(5) Uani 1 1 d . . . . .
O2A O 0.61122(19) 0.80530(13) 0.38389(15) 0.0843(6) Uani 1 1 d . . . . .
N00K N 0.10939(15) 0.32898(15) 0.58711(14) 0.0516(4) Uani 1 1 d . . . . .
N00L N 0.10527(14) 0.32941(13) 0.49870(13) 0.0508(4) Uani 1 1 d . . . . .
N00M N 0.61830(13) 0.40255(13) 1.03274(12) 0.0483(4) Uani 1 1 d . . . . .
N00N N 0.13869(16) 0.13064(15) 0.89277(15) 0.0550(5) Uani 1 1 d . . . . .
N00O N 0.13585(14) 0.03379(14) 0.95868(13) 0.0524(4) Uani 1 1 d . . . . .
O00P O 0.36569(19) 0.66640(19) 0.2421(2) 0.1068(8) Uani 1 1 d . . . . .
O00Q O 0.83977(19) 0.03967(18) 0.3101(2) 0.1048(8) Uani 1 1 d . . . . .
N2 N 0.73280(19) 0.12520(17) 0.39144(17) 0.0759(6) Uani 1 1 d . . . . .
C00S C 0.63477(15) 0.57446(16) 0.99502(14) 0.0466(4) Uani 1 1 d . . . . .
C00T C 0.64562(14) 0.67933(15) 0.91609(14) 0.0428(4) Uani 1 1 d . . . . .
C00U C 0.62429(15) 0.62548(15) 0.45622(14) 0.0448(4) Uani 1 1 d . . . . .
C00V C 0.13574(16) 0.30973(17) 0.84727(16) 0.0496(5) Uani 1 1 d . . . . .
C00W C 0.64969(15) 0.78142(14) 0.75755(14) 0.0444(4) Uani 1 1 d . . . . .
C00X C 0.63447(16) 0.62632(16) 0.54708(15) 0.0474(4) Uani 1 1 d . . . . .
N1 N 0.26627(19) 0.75202(16) 0.32685(17) 0.0742(6) Uani 1 1 d . . . . .
C00Z C 0.60861(15) 0.22742(15) 1.07143(15) 0.0460(4) Uani 1 1 d . . . . .
C010 C 0.09384(16) 0.23954(16) 0.40203(16) 0.0497(5) Uani 1 1 d . . . . .
C011 C 0.13975(17) 0.20618(18) 0.92376(17) 0.0549(5) Uani 1 1 d . . . . .
C012 C 0.10020(18) 0.24454(17) 0.49300(16) 0.0517(5) Uani 1 1 d . . . . .
C013 C 0.62497(16) 0.53428(16) 0.44523(16) 0.0499(5) Uani 1 1 d . . . . .
H013 H 0.631775 0.474621 0.496214 0.060 Uiso 1 1 calc R U . . .
C014 C 0.13005(16) -0.16898(17) 1.09597(16) 0.0508(5) Uani 1 1 d . . . . .
C015 C 0.12432(15) 0.40871(15) 0.69308(16) 0.0478(5) Uani 1 1 d . . . . .
C016 C 0.65730(17) 0.76051(17) 0.93874(16) 0.0542(5) Uani 1 1 d . . . . .
H016 H 0.659541 0.750840 1.001651 0.065 Uiso 1 1 calc R U . . .
C017 C 0.60839(16) 0.15199(16) 1.03641(16) 0.0507(5) Uani 1 1 d . . . . .
H017 H 0.613429 0.169364 0.969897 0.061 Uiso 1 1 calc R U . . .
C018 C 0.61904(16) 0.33260(16) 1.00202(16) 0.0482(5) Uani 1 1 d . . . . .
C019 C 0.64522(17) 0.79290(16) 0.65755(15) 0.0503(5) Uani 1 1 d . . . . .
C01A C 0.13112(16) -0.14174(17) 0.99729(15) 0.0494(5) Uani 1 1 d . . . . .
C01B C 0.13732(19) 0.3931(2) 0.87064(19) 0.0622(6) Uani 1 1 d . . . . .
H01B H 0.142774 0.385503 0.931926 0.075 Uiso 1 1 calc R U . . .
C01C C 0.6128(2) 0.71381(17) 0.37888(16) 0.0568(5) Uani 1 1 d . . . . .
C01D C 0.61565(16) 0.53177(18) 0.35956(18) 0.0552(5) Uani 1 1 d . . . . .
C01E C 0.60014(17) 0.19955(17) 1.17221(16) 0.0525(5) Uani 1 1 d . . . . .
C01F C 0.66056(18) 0.86731(16) 0.77360(17) 0.0557(5) Uani 1 1 d . . . . .
H01F H 0.664427 0.931147 0.723478 0.067 Uiso 1 1 calc R U . . .
C01G C 0.12027(17) 0.41767(16) 0.59346(16) 0.0520(5) Uani 1 1 d . . . . .
C01H C 0.12348(19) 0.49564(18) 0.71111(19) 0.0605(6) Uani 1 1 d . . . . .
H01H H 0.118205 0.558465 0.663290 0.073 Uiso 1 1 calc R U . . .
C01I C 0.13519(18) -0.03697(18) 0.92878(17) 0.0551(5) Uani 1 1 d . . . . .
C01J C 0.12824(17) -0.21763(18) 0.96376(17) 0.0569(5) Uani 1 1 d . . . . .
H01J H 0.128357 -0.200820 0.898643 0.068 Uiso 1 1 calc R U . . .
C01K C 0.08886(18) 0.14527(18) 0.39883(18) 0.0573(5) Uani 1 1 d . . . . .
H01K H 0.088080 0.087118 0.454612 0.069 Uiso 1 1 calc R U . . .
C01L C 0.60077(17) 0.05216(16) 1.09987(17) 0.0549(5) Uani 1 1 d . . . . .
C01M C 0.6047(2) 0.6190(2) 0.28325(18) 0.0648(6) Uani 1 1 d . . . . .
H01M H 0.598545 0.616680 0.225565 0.078 Uiso 1 1 calc R U . . .
C01N C 0.09600(18) 0.32634(18) 0.31705(16) 0.0561(5) Uani 1 1 d . . . . .
C01O C 0.12686(18) -0.26971(18) 1.15772(17) 0.0582(5) Uani 1 1 d . . . . .
H01O H 0.126121 -0.287336 1.223147 0.070 Uiso 1 1 calc R U . . .
C01P C 0.12474(18) -0.34448(19) 1.12386(18) 0.0609(6) Uani 1 1 d . . . . .
H01P H 0.123013 -0.412081 1.165744 0.073 Uiso 1 1 calc R U . . .
C01Q C 0.6030(2) 0.7087(2) 0.29316(19) 0.0714(7) Uani 1 1 d . . . . .
H01Q H 0.595247 0.767598 0.241876 0.086 Uiso 1 1 calc R U . . .
C01R C 0.5913(2) 0.09824(18) 1.23460(18) 0.0650(6) Uani 1 1 d . . . . .
H01R H 0.584276 0.079838 1.301712 0.078 Uiso 1 1 calc R U . . .
C01S C 0.5927(2) 0.02443(18) 1.19914(18) 0.0632(6) Uani 1 1 d . . . . .
H01S H 0.588268 -0.043347 1.241418 0.076 Uiso 1 1 calc R U . . .
C01T C 0.2922(3) 0.6698(2) 0.3092(3) 0.0772(8) Uani 1 1 d . . . . .
C01U C 0.08510(18) 0.1378(2) 0.3135(2) 0.0635(6) Uani 1 1 d . . . . .
C01V C 0.6655(2) 0.85601(18) 0.86551(18) 0.0614(6) Uani 1 1 d . . . . .
H01V H 0.674277 0.912250 0.877915 0.074 Uiso 1 1 calc R U . . .
C01W C 0.0859(2) 0.2229(2) 0.2296(2) 0.0703(7) Uani 1 1 d . . . . .
H01W H 0.083103 0.217049 0.172284 0.084 Uiso 1 1 calc R U . . .
C01X C 0.7628(3) 0.0428(2) 0.3746(3) 0.0807(8) Uani 1 1 d . . . . .
C01Y C 0.1307(2) 0.48644(19) 0.8014(2) 0.0684(7) Uani 1 1 d . . . . .
H01Y H 0.130964 0.543411 0.815271 0.082 Uiso 1 1 calc R U . . .
C01Z C 0.12524(18) -0.31734(18) 1.02658(18) 0.0573(5) Uani 1 1 d . . . . .
C020 C 0.0907(2) 0.3163(2) 0.23205(19) 0.0693(7) Uani 1 1 d . . . . .
H020 H 0.090483 0.373744 0.176047 0.083 Uiso 1 1 calc R U . . .
C021 C 0.6354(3) 0.1282(3) 0.4617(3) 0.1077(12) Uani 1 1 d . . . . .
H02A H 0.601905 0.061883 0.496108 0.161 Uiso 1 1 calc R U . . .
H02B H 0.593694 0.173948 0.426480 0.161 Uiso 1 1 calc R U . . .
H02C H 0.645971 0.150594 0.509233 0.161 Uiso 1 1 calc R U . . .
C022 C 0.7943(3) 0.2199(2) 0.3287(3) 0.1029(11) Uani 1 1 d . . . . .
H02D H 0.858029 0.206917 0.287999 0.154 Uiso 1 1 calc R U . . .
H02E H 0.807187 0.249368 0.370324 0.154 Uiso 1 1 calc R U . . .
H02F H 0.758196 0.265548 0.286587 0.154 Uiso 1 1 calc R U . . .
C023 C 0.3250(3) 0.8469(3) 0.2624(3) 0.1091(12) Uani 1 1 d . . . . .
H02G H 0.381448 0.836806 0.211849 0.164 Uiso 1 1 calc R U . . .
H02H H 0.350148 0.871287 0.301311 0.164 Uiso 1 1 calc R U . . .
H02I H 0.282219 0.895319 0.231236 0.164 Uiso 1 1 calc R U . . .
C024 C 0.1708(3) 0.7531(3) 0.4018(3) 0.1277(16) Uani 1 1 d . . . . .
H02J H 0.133709 0.688983 0.430216 0.192 Uiso 1 1 calc R U . . .
H02K H 0.130673 0.805294 0.371098 0.192 Uiso 1 1 calc R U . . .
H02L H 0.185104 0.765775 0.453412 0.192 Uiso 1 1 calc R U . . .
H1 H 0.406(3) 0.553(3) 0.219(3) 0.134(15) Uiso 1 1 d . . . . .
H41 H 0.485(3) 0.499(3) 0.184(3) 0.099(13) Uiso 1 1 d . . . . .
H3 H 0.251(3) 0.618(3) 0.352(3) 0.103(12) Uiso 1 1 d . . . . .
H6 H 0.718(3) -0.013(3) 0.420(3) 0.105(11) Uiso 1 1 d . . . . .
H33 H 0.6277(18) 0.3472(18) 0.935(2) 0.061(7) Uiso 1 1 d . . . . .
H34 H 0.6421(19) 0.560(2) 0.596(2) 0.067(7) Uiso 1 1 d . . . . .
H35 H 0.6319(18) 0.5118(19) 0.9136(19) 0.053(7) Uiso 1 1 d . . . . .
H36 H 0.634(2) 0.646(2) 0.700(2) 0.080(9) Uiso 1 1 d . . . . .
H38 H 0.103(2) 0.183(2) 0.544(2) 0.073(8) Uiso 1 1 d . . . . .
H40 H 0.1300(18) 0.1409(17) 0.8464(18) 0.047(7) Uiso 1 1 d . . . . .
H37 H 0.1388(18) -0.0212(18) 0.859(2) 0.065(7) Uiso 1 1 d . . . . .
H39 H 0.1047(19) 0.276(2) 0.633(2) 0.058(7) Uiso 1 1 d . . . . .
H44 H 0.136(2) -0.041(2) 1.092(2) 0.081(10) Uiso 1 1 d . . . . .
H45 H 0.108(3) 0.416(3) 0.373(3) 0.122(13) Uiso 1 1 d . . . . .
H47 H 0.623(3) 0.797(3) 0.441(3) 0.107(12) Uiso 1 1 d . . . . .
H46 H 0.612(3) 0.325(3) 1.168(3) 0.100(12) 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
Cl01 C01D 1.734(2) . ?
Cl02 C01L 1.740(2) . ?
Cl03 C01Z 1.736(2) . ?
Cl04 C01U 1.739(3) . ?
O005 H1 0.86(4) . ?
O005 H41 0.82(4) . ?
O006 C00S 1.223(2) . ?
O007 C014 1.363(3) . ?
O007 H44 0.82(3) . ?
O008 C01G 1.220(3) . ?
O009 C01E 1.353(3) . ?
O009 H46 0.83(3) . ?
N00A C00W 1.329(3) . ?
N00A C00T 1.337(2) . ?
N00B C015 1.331(3) . ?
N00B C00V 1.336(3) . ?
O00C C019 1.216(3) . ?
O00E C011 1.215(3) . ?
N00F C00S 1.340(3) . ?
N00F N00M 1.374(2) . ?
N00F H35 0.72(3) . ?
N00G C00X 1.272(3) . ?
N00G N00H 1.376(2) . ?
N00H C019 1.351(3) . ?
N00H H36 0.90(3) . ?
O00I C01N 1.351(3) . ?
O00I H45 0.91(4) . ?
O2A C01C 1.354(3) . ?
O2A H47 0.89(4) . ?
N00K C01G 1.347(3) . ?
N00K N00L 1.374(2) . ?
N00K H39 0.80(3) . ?
N00L C012 1.273(3) . ?
N00M C018 1.273(3) . ?
N00N C011 1.356(3) . ?
N00N N00O 1.359(3) . ?
N00N H40 0.72(2) . ?
N00O C01I 1.279(3) . ?
O00P C01T 1.211(4) . ?
O00Q C01X 1.216(4) . ?
N2 C01X 1.327(4) . ?
N2 C021 1.445(4) . ?
N2 C022 1.461(4) . ?
C00S C00T 1.501(3) . ?
C00T C016 1.383(3) . ?
C00U C013 1.394(3) . ?
C00U C01C 1.398(3) . ?
C00U C00X 1.451(3) . ?
C00V C01B 1.392(3) . ?
C00V C011 1.503(3) . ?
C00W C01F 1.386(3) . ?
C00W C019 1.498(3) . ?
C00X H34 0.98(3) . ?
N1 C01T 1.321(3) . ?
N1 C023 1.449(4) . ?
N1 C024 1.454(4) . ?
C00Z C017 1.395(3) . ?
C00Z C01E 1.403(3) . ?
C00Z C018 1.456(3) . ?
C010 C01K 1.391(3) . ?
C010 C01N 1.400(3) . ?
C010 C012 1.457(3) . ?
C012 H38 0.93(3) . ?
C013 C01D 1.376(3) . ?
C013 H013 0.9300 . ?
C014 C01O 1.382(3) . ?
C014 C01A 1.402(3) . ?
C015 C01H 1.389(3) . ?
C015 C01G 1.502(3) . ?
C016 C01V 1.377(3) . ?
C016 H016 0.9300 . ?
C017 C01L 1.373(3) . ?
C017 H017 0.9300 . ?
C018 H33 0.94(3) . ?
C01A C01J 1.393(3) . ?
C01A C01I 1.455(3) . ?
C01B C01Y 1.366(4) . ?
C01B H01B 0.9300 . ?
C01C C01Q 1.395(3) . ?
C01D C01M 1.378(4) . ?
C01E C01R 1.385(3) . ?
C01F C01V 1.378(3) . ?
C01F H01F 0.9300 . ?
C01H C01Y 1.374(4) . ?
C01H H01H 0.9300 . ?
C01I H37 1.00(3) . ?
C01J C01Z 1.375(3) . ?
C01J H01J 0.9300 . ?
C01K C01U 1.374(3) . ?
C01K H01K 0.9300 . ?
C01L C01S 1.382(3) . ?
C01M C01Q 1.363(4) . ?
C01M H01M 0.9300 . ?
C01N C020 1.394(3) . ?
C01O C01P 1.379(3) . ?
C01O H01O 0.9300 . ?
C01P C01Z 1.383(3) . ?
C01P H01P 0.9300 . ?
C01Q H01Q 0.9300 . ?
C01R C01S 1.374(3) . ?
C01R H01R 0.9300 . ?
C01S H01S 0.9300 . ?
C01T H3 0.87(3) . ?
C01U C01W 1.381(4) . ?
C01V H01V 0.9300 . ?
C01W C020 1.372(4) . ?
C01W H01W 0.9300 . ?
C01X H6 0.93(3) . ?
C01Y H01Y 0.9300 . ?
C020 H020 0.9300 . ?
C021 H02A 0.9600 . ?
C021 H02B 0.9600 . ?
C021 H02C 0.9600 . ?
C022 H02D 0.9600 . ?
C022 H02E 0.9600 . ?
C022 H02F 0.9600 . ?
C023 H02G 0.9600 . ?
C023 H02H 0.9600 . ?
C023 H02I 0.9600 . ?
C024 H02J 0.9600 . ?
C024 H02K 0.9600 . ?
C024 H02L 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
H1 O005 H41 111(3) . . ?
C014 O007 H44 112(2) . . ?
C01E O009 H46 110(2) . . ?
C00W N00A C00T 117.27(16) . . ?
C015 N00B C00V 117.39(17) . . ?
C00S N00F N00M 118.24(17) . . ?
C00S N00F H35 121(2) . . ?
N00M N00F H35 120(2) . . ?
C00X N00G N00H 117.84(17) . . ?
C019 N00H N00G 118.10(17) . . ?
C019 N00H H36 120.1(18) . . ?
N00G N00H H36 121.1(18) . . ?
C01N O00I H45 110(2) . . ?
C01C O2A H47 108(2) . . ?
C01G N00K N00L 118.93(19) . . ?
C01G N00K H39 122.7(18) . . ?
N00L N00K H39 118.4(19) . . ?
C012 N00L N00K 117.69(18) . . ?
C018 N00M N00F 117.96(17) . . ?
C011 N00N N00O 118.56(19) . . ?
C011 N00N H40 120.4(19) . . ?
N00O N00N H40 120.0(19) . . ?
C01I N00O N00N 118.18(18) . . ?
C01X N2 C021 122.5(3) . . ?
C01X N2 C022 119.2(3) . . ?
C021 N2 C022 117.9(3) . . ?
O006 C00S N00F 123.9(2) . . ?
O006 C00S C00T 121.33(19) . . ?
N00F C00S C00T 114.80(17) . . ?
N00A C00T C016 123.63(19) . . ?
N00A C00T C00S 117.12(16) . . ?
C016 C00T C00S 119.24(17) . . ?
C013 C00U C01C 118.49(18) . . ?
C013 C00U C00X 119.59(18) . . ?
C01C C00U C00X 121.93(18) . . ?
N00B C00V C01B 123.1(2) . . ?
N00B C00V C011 117.79(18) . . ?
C01B C00V C011 119.1(2) . . ?
N00A C00W C01F 123.23(18) . . ?
N00A C00W C019 117.86(17) . . ?
C01F C00W C019 118.91(18) . . ?
N00G C00X C00U 120.35(19) . . ?
N00G C00X H34 125.2(15) . . ?
C00U C00X H34 114.4(15) . . ?
C01T N1 C023 120.4(3) . . ?
C01T N1 C024 120.9(3) . . ?
C023 N1 C024 118.1(3) . . ?
C017 C00Z C01E 118.97(18) . . ?
C017 C00Z C018 119.04(18) . . ?
C01E C00Z C018 121.99(19) . . ?
C01K C010 C01N 119.2(2) . . ?
C01K C010 C012 118.6(2) . . ?
C01N C010 C012 122.1(2) . . ?
O00E C011 N00N 123.6(2) . . ?
O00E C011 C00V 122.2(2) . . ?
N00N C011 C00V 114.13(19) . . ?
N00L C012 C010 120.5(2) . . ?
N00L C012 H38 123.8(17) . . ?
C010 C012 H38 115.6(17) . . ?
C01D C013 C00U 120.6(2) . . ?
C01D C013 H013 119.7 . . ?
C00U C013 H013 119.7 . . ?
O007 C014 C01O 118.2(2) . . ?
O007 C014 C01A 122.0(2) . . ?
C01O C014 C01A 119.9(2) . . ?
N00B C015 C01H 123.2(2) . . ?
N00B C015 C01G 117.73(17) . . ?
C01H C015 C01G 119.1(2) . . ?
C01V C016 C00T 118.11(19) . . ?
C01V C016 H016 120.9 . . ?
C00T C016 H016 120.9 . . ?
C01L C017 C00Z 120.2(2) . . ?
C01L C017 H017 119.9 . . ?
C00Z C017 H017 119.9 . . ?
N00M C018 C00Z 120.00(19) . . ?
N00M C018 H33 121.3(15) . . ?
C00Z C018 H33 118.7(15) . . ?
O00C C019 N00H 123.67(19) . . ?
O00C C019 C00W 121.75(19) . . ?
N00H C019 C00W 114.57(17) . . ?
C01J C01A C014 118.8(2) . . ?
C01J C01A C01I 118.94(19) . . ?
C014 C01A C01I 122.2(2) . . ?
C01Y C01B C00V 118.4(2) . . ?
C01Y C01B H01B 120.8 . . ?
C00V C01B H01B 120.8 . . ?
O2A C01C C01Q 118.3(2) . . ?
O2A C01C C00U 122.07(19) . . ?
C01Q C01C C00U 119.6(2) . . ?
C013 C01D C01M 120.9(2) . . ?
C013 C01D Cl01 120.00(19) . . ?
C01M C01D Cl01 119.14(17) . . ?
O009 C01E C01R 117.7(2) . . ?
O009 C01E C00Z 122.87(19) . . ?
C01R C01E C00Z 119.5(2) . . ?
C01V C01F C00W 118.5(2) . . ?
C01V C01F H01F 120.7 . . ?
C00W C01F H01F 120.7 . . ?
O008 C01G N00K 123.3(2) . . ?
O008 C01G C015 122.08(19) . . ?
N00K C01G C015 114.64(18) . . ?
C01Y C01H C015 118.3(2) . . ?
C01Y C01H H01H 120.8 . . ?
C015 C01H H01H 120.8 . . ?
N00O C01I C01A 119.9(2) . . ?
N00O C01I H37 120.7(14) . . ?
C01A C01I H37 119.4(14) . . ?
C01Z C01J C01A 120.2(2) . . ?
C01Z C01J H01J 119.9 . . ?
C01A C01J H01J 119.9 . . ?
C01U C01K C010 120.2(2) . . ?
C01U C01K H01K 119.9 . . ?
C010 C01K H01K 119.9 . . ?
C017 C01L C01S 121.0(2) . . ?
C017 C01L Cl02 120.00(18) . . ?
C01S C01L Cl02 119.01(18) . . ?
C01Q C01M C01D 119.3(2) . . ?
C01Q C01M H01M 120.3 . . ?
C01D C01M H01M 120.3 . . ?
O00I C01N C020 118.6(2) . . ?
O00I C01N C010 122.2(2) . . ?
C020 C01N C010 119.2(2) . . ?
C01P C01O C014 121.0(2) . . ?
C01P C01O H01O 119.5 . . ?
C014 C01O H01O 119.5 . . ?
C01O C01P C01Z 118.9(2) . . ?
C01O C01P H01P 120.5 . . ?
C01Z C01P H01P 120.5 . . ?
C01M C01Q C01C 121.2(2) . . ?
C01M C01Q H01Q 119.4 . . ?
C01C C01Q H01Q 119.4 . . ?
C01S C01R C01E 121.2(2) . . ?
C01S C01R H01R 119.4 . . ?
C01E C01R H01R 119.4 . . ?
C01R C01S C01L 119.2(2) . . ?
C01R C01S H01S 120.4 . . ?
C01L C01S H01S 120.4 . . ?
O00P C01T N1 124.2(3) . . ?
O00P C01T H3 124(2) . . ?
N1 C01T H3 112(2) . . ?
C01K C01U C01W 121.1(2) . . ?
C01K C01U Cl04 119.2(2) . . ?
C01W C01U Cl04 119.55(19) . . ?
C016 C01V C01F 119.23(19) . . ?
C016 C01V H01V 120.4 . . ?
C01F C01V H01V 120.4 . . ?
C020 C01W C01U 119.1(2) . . ?
C020 C01W H01W 120.4 . . ?
C01U C01W H01W 120.4 . . ?
O00Q C01X N2 124.4(3) . . ?
O00Q C01X H6 125(2) . . ?
N2 C01X H6 111(2) . . ?
C01B C01Y C01H 119.6(2) . . ?
C01B C01Y H01Y 120.2 . . ?
C01H C01Y H01Y 120.2 . . ?
C01J C01Z C01P 121.1(2) . . ?
C01J C01Z Cl03 119.65(18) . . ?
C01P C01Z Cl03 119.26(19) . . ?
C01W C020 C01N 121.1(2) . . ?
C01W C020 H020 119.4 . . ?
C01N C020 H020 119.4 . . ?
N2 C021 H02A 109.5 . . ?
N2 C021 H02B 109.5 . . ?
H02A C021 H02B 109.5 . . ?
N2 C021 H02C 109.5 . . ?
H02A C021 H02C 109.5 . . ?
H02B C021 H02C 109.5 . . ?
N2 C022 H02D 109.5 . . ?
N2 C022 H02E 109.5 . . ?
H02D C022 H02E 109.5 . . ?
N2 C022 H02F 109.5 . . ?
H02D C022 H02F 109.5 . . ?
H02E C022 H02F 109.5 . . ?
N1 C023 H02G 109.5 . . ?
N1 C023 H02H 109.5 . . ?
H02G C023 H02H 109.5 . . ?
N1 C023 H02I 109.5 . . ?
H02G C023 H02I 109.5 . . ?
H02H C023 H02I 109.5 . . ?
N1 C024 H02J 109.5 . . ?
N1 C024 H02K 109.5 . . ?
H02J C024 H02K 109.5 . . ?
N1 C024 H02L 109.5 . . ?
H02J C024 H02L 109.5 . . ?
H02K C024 H02L 109.5 . . ?

_refine_diff_density_max         0.780
_refine_diff_density_min         -0.588
_refine_diff_density_rms         0.106

