# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# 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_svet02_auto
_database_code_depnum_ccdc_archive 'CCDC 2087152'
loop_
_audit_author_name
_audit_author_address
'Stephen Moggach'
;The University of Western Australia
Australia
;
_audit_update_record             
;
2021-06-01 deposited with the CCDC.	2021-06-17 downloaded from the CCDC.
;
_audit_creation_date             2021-05-19
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C24 H35 Cl N8 O10'
_chemical_formula_sum            'C24 H35 Cl N8 O10'
_chemical_formula_weight         631.05
_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'
_chemical_absolute_configuration ad
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'
_chemical_melting_point          ?
_exptl_crystal_description       block
_exptl_crystal_colour            'clear light colourless'
_diffrn_ambient_temperature      100.00(10)
_chemical_oxdiff_formula         'O6 N8 C50 H40'
_chemical_oxdiff_usercomment     'SvetamycinA Chloride'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;

_cell_length_a                   6.73870(10)
_cell_length_b                   9.58890(10)
_cell_length_c                   44.6727(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2886.60(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    22921
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      75.1390
_cell_measurement_theta_min      3.9350
_shelx_estimated_absorpt_T_max   0.916
_shelx_estimated_absorpt_T_min   0.764
_exptl_absorpt_coefficient_mu    1.780
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.844
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.103a (Rigaku Oxford Diffraction, 2021)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_density_diffrn    1.452
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             1328
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -6 -2 0.0693
-4 0 -2 0.1007
0 6 2 0.0599
4 -1 2 0.0505
-3 -3 7 0.1158
0 1 29 0.0343
3 4 -6 0.0784
0 -1 -29 0.0151

_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.05
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-0.1916 -6.2124 -1.5063 -0.0990 0.7587 -0.6439
-4.3605 -0.1340 -2.1262 0.0773 -0.5846 -0.8076
0.2360 6.2090 1.5269 0.0981 -0.7522 0.6516
4.3301 -0.7697 1.9059 -0.0916 0.6946 0.7135
-3.4569 -3.4954 7.1285 0.3317 0.0093 -0.9433
-0.0514 0.7936 28.7516 0.9875 0.0252 0.1553
3.4842 3.5711 -5.5565 -0.2784 -0.0080 0.9604
0.1943 -0.6420 -28.8072 -0.9930 -0.0254 -0.1149

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0609
_diffrn_reflns_av_unetI/netI     0.0315
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       55
_diffrn_reflns_limit_l_min       -56
_diffrn_reflns_number            44662
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.702
_diffrn_reflns_theta_min         3.958
_diffrn_ambient_environment      N~2~
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     31.00 119.00   0.50    0.05    --   46.07  57.00  90.00  176
  2  ω     89.00 174.00   0.50    0.25    --  102.29  50.00  -2.00  170
  3  ω     80.00 174.00   0.50    0.25    --  102.29  77.00 -60.00  188
  4  ω     33.00 119.00   0.50    0.05    --   46.07  50.00  -2.00  172
  5  ω     90.00 174.00   0.50    0.25    --  102.29  45.00  90.00  168
  6  ω     90.00 176.00   0.50    0.25    --  102.29  30.00  60.00  172
  7  ω     89.00 177.00   0.50    0.25    --  102.29  15.00  60.00  176
  8  ω     89.00 177.00   0.50    0.25    --  102.29  15.00 -60.00  176
  9  ω    -71.00 -30.00   0.50    0.25    -- -102.29  61.00-150.00   82
 10  ω   -111.00 -30.00   0.50    0.25    -- -102.29 125.00-180.00  162
 11  ω   -110.00 -30.00   0.50    0.25    -- -102.29 124.00-132.00  160
 12  ω    -71.00 -30.00   0.50    0.25    -- -102.29  61.00   0.00   82
 13  ω     30.00 110.00   0.50    0.25    --  102.29-124.00 147.00  160
 14  ω    -71.00 -30.00   0.50    0.25    -- -102.29  61.00 150.00   82
 15  ω   -174.00 -90.00   0.50    0.25    -- -102.29 -45.00 150.00  168
 16  ω   -118.00 -31.00   0.50    0.05    --  -46.07 -57.00 120.00  174
 17  ω   -174.00-100.00   0.50    0.25    -- -102.29 -61.00 -90.00  148
 18  ω   -174.00 -90.00   0.50    0.25    -- -102.29 -45.00-120.00  168
 19  ω   -174.00 -89.00   0.50    0.25    -- -102.29 -50.00-149.00  170
 20  ω   -174.00 -90.00   0.50    0.25    -- -102.29 -45.00-180.00  168
 21  ω   -118.00 -33.00   0.50    0.05    --  -46.07 -50.00-149.00  170
 22  ω    -28.00  26.00   0.50    0.05    --   46.07 -19.00  60.00  108
 23  ω    -28.00  26.00   0.50    0.05    --   46.07 -19.00  30.00  108
 24  ω     74.00 119.00   0.50    0.05    --   46.07 125.00 -90.00   90
 25  ω     74.00 119.00   0.50    0.05    --   46.07 125.00 120.00   90
 26  ω     30.00  57.00   0.50    0.25    --  102.29 -50.00-149.00   54
 27  ω     30.00  71.00   0.50    0.25    --  102.29 -61.00-180.00   82
 28  ω     30.00 105.00   0.50    0.25    --  102.29 -77.00 -60.00  150
 29  ω     30.00  71.00   0.50    0.25    --  102.29 -61.00  60.00   82
 30  ω     30.00  71.00   0.50    0.25    --  102.29 -61.00 150.00   82
 31  ω     30.00  89.00   0.50    0.25    --  102.29 -71.00  28.00  118
 32  ω     30.00  71.00   0.50    0.25    --  102.29 -61.00  30.00   82
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'XtaLAB Synergy, Single source at home/near, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0345863000
_diffrn_orient_matrix_UB_12      0.0087457000
_diffrn_orient_matrix_UB_13      0.0340441000
_diffrn_orient_matrix_UB_21      0.1357264000
_diffrn_orient_matrix_UB_22      -0.1274385000
_diffrn_orient_matrix_UB_23      0.0046366000
_diffrn_orient_matrix_UB_31      0.1807391000
_diffrn_orient_matrix_UB_32      0.0973324000
_diffrn_orient_matrix_UB_33      0.0030394000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.712
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.970
_reflns_number_gt                5663
_reflns_number_total             5890
_reflns_odcompleteness_completeness 99.90
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.49
_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 1.171.41.103a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.103a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.103a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.211
_refine_diff_density_min         -0.223
_refine_diff_density_rms         0.044
_refine_ls_abs_structure_details 
;
 Flack x determined using 2272 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.000(7)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     393
_refine_ls_number_reflns         5890
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0349
_refine_ls_R_factor_gt           0.0334
_refine_ls_restrained_S_all      1.037
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0387P)²+1.0559P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0828
_refine_ls_wR_factor_ref         0.0838
_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
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Riding coordinates:
 N6A(H6A), N6B(H6B)
2.b Ternary CH refined with riding coordinates:
 C2C(H2C), C2B(H2B), C4D(H4D), C2D(H2DA), C2A(H2A), C3D(H3DA), C4B(H4B)
2.c Secondary CH2 refined with riding coordinates:
 C2E(H2EA,H2EB), C5B(H5BA,H5BB), C3(H3A,H3B), C3B(H3BA,H3BB), C4A(H4AA,H4AB),
 C3A(H3AA,H3AB), C5A(H5AA,H5AB)
2.d Aromatic/amide H refined with riding coordinates:
 N4C(H4C), N5(H5), C5D(H5D)
2.e Idealised Me refined as rotating group:
 C3C(H3CA,H3CB,H3CC), C4(H4A,H4E,H4F)
2.f Idealised tetrahedral OH refined as rotating group:
 O2D(H2D), O3D(H3D), O2(H2)
;
_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
Cl1B Cl -0.03893(10) 0.66297(7) 0.70641(2) 0.03581(16) Uani 1 1 d . . . . .
O1C O 0.3683(3) 0.30719(17) 0.60211(4) 0.0250(4) Uani 1 1 d . . . . .
O2E O 0.9237(3) 0.05507(17) 0.59002(4) 0.0251(4) Uani 1 1 d . . . . .
O1E O 0.6730(3) 0.18091(18) 0.55315(4) 0.0263(4) Uani 1 1 d . . . . .
O2D O 0.6704(3) 0.56478(18) 0.47806(4) 0.0279(4) Uani 1 1 d . . . . .
H2D H 0.661878 0.640865 0.487288 0.042 Uiso 1 1 calc R U . . .
O3D O 1.0039(3) 0.69199(18) 0.50592(4) 0.0282(4) Uani 1 1 d . . . . .
H3D H 0.928828 0.693262 0.520935 0.042 Uiso 1 1 calc R U . . .
O1D O 0.7540(3) 0.63481(19) 0.54902(4) 0.0301(4) Uani 1 1 d . . . . .
O1B O 0.6038(3) 0.35967(18) 0.68273(4) 0.0304(4) Uani 1 1 d . . . . .
O1 O 0.8509(3) 0.23529(17) 0.62047(4) 0.0289(4) Uani 1 1 d . . . . .
O2A O 0.5983(3) -0.12287(18) 0.68814(4) 0.0300(4) Uani 1 1 d . . . . .
O2 O 0.3970(3) 0.04325(19) 0.62834(4) 0.0286(4) Uani 1 1 d . . . . .
H2 H 0.405906 0.115995 0.617953 0.043 Uiso 1 1 calc R U . . .
N7B N 0.3624(3) 0.4609(2) 0.64028(4) 0.0230(4) Uani 1 1 d . . . . .
N7A N 0.3973(3) 0.1862(2) 0.69692(4) 0.0242(4) Uani 1 1 d . . . . .
N6D N 1.0983(3) 0.3634(2) 0.53166(4) 0.0246(4) Uani 1 1 d . . . . .
N4C N 0.5415(3) 0.4671(2) 0.56376(4) 0.0226(4) Uani 1 1 d . . . . .
H4C H 0.487751 0.385921 0.559437 0.027 Uiso 1 1 calc R U . . .
N7D N 0.8995(3) 0.3266(2) 0.53268(4) 0.0224(4) Uani 1 1 d . . . . .
N5 N 0.7314(3) 0.0640(2) 0.66395(4) 0.0247(4) Uani 1 1 d . . . . .
H5 H 0.781510 0.147600 0.666901 0.030 Uiso 1 1 calc R U . . .
N6A N 0.2172(3) 0.1161(2) 0.69064(5) 0.0268(4) Uani 1 1 d . . . . .
H6A H 0.224789 0.058894 0.675270 0.032 Uiso 1 1 d R U . . .
N6B N 0.4250(3) 0.5932(2) 0.65092(5) 0.0251(4) Uani 1 1 d . . . . .
H6B H 0.534939 0.590963 0.661542 0.030 Uiso 1 1 d R U . . .
C1 C 0.8489(4) 0.1122(2) 0.61477(5) 0.0229(5) Uani 1 1 d . . . . .
C1E C 0.8460(4) 0.2182(2) 0.55119(5) 0.0223(5) Uani 1 1 d . . . . .
C1C C 0.3998(4) 0.4260(2) 0.61167(5) 0.0226(5) Uani 1 1 d . . . . .
C2E C 1.0102(4) 0.1504(3) 0.56900(5) 0.0245(5) Uani 1 1 d . . . . .
H2EA H 1.101140 0.099803 0.555395 0.029 Uiso 1 1 calc R U . . .
H2EB H 1.087584 0.222462 0.579763 0.029 Uiso 1 1 calc R U . . .
C2 C 0.7586(4) -0.0005(3) 0.63476(5) 0.0246(5) Uani 1 1 d . . . . .
C1D C 0.6796(4) 0.5180(2) 0.54543(5) 0.0225(5) Uani 1 1 d . . . . .
C2C C 0.4752(4) 0.5394(2) 0.59058(5) 0.0241(5) Uani 1 1 d . . . . .
H2C H 0.589850 0.589009 0.600005 0.029 Uiso 1 1 calc R U . . .
C2B C 0.2750(4) 0.3617(2) 0.66139(5) 0.0229(5) Uani 1 1 d . . . . .
H2B H 0.217901 0.282453 0.649655 0.028 Uiso 1 1 calc R U . . .
C1B C 0.4397(4) 0.3043(2) 0.68131(5) 0.0240(5) Uani 1 1 d . . . . .
C4D C 1.0180(4) 0.5533(3) 0.49477(5) 0.0238(5) Uani 1 1 d . . . . .
H4D H 1.081216 0.557693 0.474541 0.029 Uiso 1 1 calc R U . . .
C2D C 0.7428(4) 0.4165(2) 0.52044(5) 0.0231(5) Uani 1 1 d . . . . .
H2DA H 0.626209 0.356173 0.515497 0.028 Uiso 1 1 calc R U . . .
C5B C 0.2590(4) 0.6625(3) 0.66587(5) 0.0267(5) Uani 1 1 d . . . . .
H5BA H 0.154505 0.683583 0.650968 0.032 Uiso 1 1 calc R U . . .
H5BB H 0.305294 0.751928 0.674463 0.032 Uiso 1 1 calc R U . . .
C2A C 0.5594(4) 0.1051(3) 0.71081(5) 0.0266(5) Uani 1 1 d . . . . .
H2A H 0.670054 0.169767 0.716292 0.032 Uiso 1 1 calc R U . . .
C3 C 0.5569(4) -0.0472(3) 0.62143(5) 0.0260(5) Uani 1 1 d . . . . .
H3A H 0.569936 -0.053406 0.599394 0.031 Uiso 1 1 calc R U . . .
H3B H 0.525226 -0.141608 0.628994 0.031 Uiso 1 1 calc R U . . .
C1A C 0.6330(4) 0.0022(3) 0.68682(5) 0.0246(5) Uani 1 1 d . . . . .
C3D C 0.8176(4) 0.4818(2) 0.49133(5) 0.0233(5) Uani 1 1 d . . . . .
H3DA H 0.839965 0.402271 0.477235 0.028 Uiso 1 1 calc R U . . .
C3B C 0.1050(4) 0.4325(3) 0.67860(5) 0.0249(5) Uani 1 1 d . . . . .
H3BA H -0.010043 0.445619 0.665114 0.030 Uiso 1 1 calc R U . . .
H3BB H 0.062761 0.372023 0.695403 0.030 Uiso 1 1 calc R U . . .
C5D C 1.1489(4) 0.4651(3) 0.51462(5) 0.0254(5) Uani 1 1 d . . . . .
H5D H 1.286120 0.487755 0.514470 0.030 Uiso 1 1 calc R U . . .
C4A C 0.2844(4) -0.0405(3) 0.73428(6) 0.0302(6) Uani 1 1 d . . . . .
H4AA H 0.307705 -0.127020 0.722714 0.036 Uiso 1 1 calc R U . . .
H4AB H 0.227183 -0.066872 0.753892 0.036 Uiso 1 1 calc R U . . .
C3A C 0.4811(4) 0.0347(3) 0.73916(6) 0.0302(6) Uani 1 1 d . . . . .
H3AA H 0.580838 -0.033319 0.746349 0.036 Uiso 1 1 calc R U . . .
H3AB H 0.463604 0.106100 0.754943 0.036 Uiso 1 1 calc R U . . .
C3C C 0.3111(4) 0.6444(3) 0.58315(6) 0.0291(5) Uani 1 1 d . . . . .
H3CA H 0.355761 0.705885 0.566971 0.044 Uiso 1 1 calc R U . . .
H3CB H 0.280898 0.700286 0.600947 0.044 Uiso 1 1 calc R U . . .
H3CC H 0.191635 0.594253 0.576780 0.044 Uiso 1 1 calc R U . . .
C5A C 0.1379(4) 0.0519(3) 0.71746(6) 0.0322(6) Uani 1 1 d . . . . .
H5AA H 0.021010 -0.004986 0.711887 0.039 Uiso 1 1 calc R U . . .
H5AB H 0.091678 0.126374 0.731128 0.039 Uiso 1 1 calc R U . . .
C4B C 0.1716(4) 0.5727(3) 0.69067(6) 0.0279(5) Uani 1 1 d . . . . .
H4B H 0.273716 0.558041 0.706596 0.034 Uiso 1 1 calc R U . . .
C4 C 0.8976(4) -0.1262(3) 0.63581(6) 0.0313(6) Uani 1 1 d . . . . .
H4A H 1.032410 -0.094831 0.640531 0.047 Uiso 1 1 calc R U . . .
H4E H 0.897366 -0.172981 0.616304 0.047 Uiso 1 1 calc R U . . .
H4F H 0.852183 -0.191360 0.651251 0.047 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
Cl1B C4B 1.804(3) . ?
O1C C1C 1.235(3) . ?
O2E C1 1.333(3) . ?
O2E C2E 1.434(3) . ?
O1E C1E 1.223(3) . ?
O2D H2D 0.8400 . ?
O2D C3D 1.403(3) . ?
O3D H3D 0.8400 . ?
O3D C4D 1.423(3) . ?
O1D C1D 1.238(3) . ?
O1B C1B 1.228(3) . ?
O1 C1 1.207(3) . ?
O2A C1A 1.223(3) . ?
O2 H2 0.8400 . ?
O2 C3 1.417(3) . ?
N7B N6B 1.419(3) . ?
N7B C1C 1.345(3) . ?
N7B C2B 1.463(3) . ?
N7A N6A 1.415(3) . ?
N7A C1B 1.360(3) . ?
N7A C2A 1.478(3) . ?
N6D N7D 1.386(3) . ?
N6D C5D 1.284(3) . ?
N4C H4C 0.8800 . ?
N4C C1D 1.332(3) . ?
N4C C2C 1.455(3) . ?
N7D C1E 1.376(3) . ?
N7D C2D 1.468(3) . ?
N5 H5 0.8800 . ?
N5 C2 1.455(3) . ?
N5 C1A 1.355(3) . ?
N6A H6A 0.8801 . ?
N6A C5A 1.449(3) . ?
N6B H6B 0.8800 . ?
N6B C5B 1.463(3) . ?
C1 C2 1.529(3) . ?
C1E C2E 1.510(3) . ?
C1C C2C 1.526(3) . ?
C2E H2EA 0.9900 . ?
C2E H2EB 0.9900 . ?
C2 C3 1.550(4) . ?
C2 C4 1.527(3) . ?
C1D C2D 1.541(3) . ?
C2C H2C 1.0000 . ?
C2C C3C 1.532(3) . ?
C2B H2B 1.0000 . ?
C2B C1B 1.526(3) . ?
C2B C3B 1.537(3) . ?
C4D H4D 1.0000 . ?
C4D C3D 1.523(3) . ?
C4D C5D 1.510(4) . ?
C2D H2DA 1.0000 . ?
C2D C3D 1.529(3) . ?
C5B H5BA 0.9900 . ?
C5B H5BB 0.9900 . ?
C5B C4B 1.521(3) . ?
C2A H2A 1.0000 . ?
C2A C1A 1.539(3) . ?
C2A C3A 1.530(4) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3D H3DA 1.0000 . ?
C3B H3BA 0.9900 . ?
C3B H3BB 0.9900 . ?
C3B C4B 1.517(4) . ?
C5D H5D 0.9500 . ?
C4A H4AA 0.9900 . ?
C4A H4AB 0.9900 . ?
C4A C3A 1.525(4) . ?
C4A C5A 1.524(4) . ?
C3A H3AA 0.9900 . ?
C3A H3AB 0.9900 . ?
C3C H3CA 0.9800 . ?
C3C H3CB 0.9800 . ?
C3C H3CC 0.9800 . ?
C5A H5AA 0.9900 . ?
C5A H5AB 0.9900 . ?
C4B H4B 1.0000 . ?
C4 H4A 0.9800 . ?
C4 H4E 0.9800 . ?
C4 H4F 0.9800 . ?

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
C1 O2E C2E 115.76(19) . . ?
C3D O2D H2D 109.5 . . ?
C4D O3D H3D 109.5 . . ?
C3 O2 H2 109.5 . . ?
N6B N7B C2B 119.02(18) . . ?
C1C N7B N6B 119.0(2) . . ?
C1C N7B C2B 121.7(2) . . ?
N6A N7A C2A 117.83(19) . . ?
C1B N7A N6A 118.3(2) . . ?
C1B N7A C2A 119.8(2) . . ?
C5D N6D N7D 118.0(2) . . ?
C1D N4C H4C 118.4 . . ?
C1D N4C C2C 123.1(2) . . ?
C2C N4C H4C 118.4 . . ?
N6D N7D C2D 122.27(19) . . ?
C1E N7D N6D 117.7(2) . . ?
C1E N7D C2D 118.6(2) . . ?
C2 N5 H5 118.3 . . ?
C1A N5 H5 118.3 . . ?
C1A N5 C2 123.5(2) . . ?
N7A N6A H6A 113.7 . . ?
N7A N6A C5A 110.7(2) . . ?
C5A N6A H6A 113.7 . . ?
N7B N6B H6B 114.2 . . ?
N7B N6B C5B 109.4(2) . . ?
C5B N6B H6B 114.1 . . ?
O2E C1 C2 110.1(2) . . ?
O1 C1 O2E 124.9(2) . . ?
O1 C1 C2 124.9(2) . . ?
O1E C1E N7D 120.9(2) . . ?
O1E C1E C2E 122.3(2) . . ?
N7D C1E C2E 116.8(2) . . ?
O1C C1C N7B 121.7(2) . . ?
O1C C1C C2C 120.1(2) . . ?
N7B C1C C2C 118.1(2) . . ?
O2E C2E C1E 108.7(2) . . ?
O2E C2E H2EA 109.9 . . ?
O2E C2E H2EB 109.9 . . ?
C1E C2E H2EA 109.9 . . ?
C1E C2E H2EB 109.9 . . ?
H2EA C2E H2EB 108.3 . . ?
N5 C2 C1 105.85(19) . . ?
N5 C2 C3 110.9(2) . . ?
N5 C2 C4 112.7(2) . . ?
C1 C2 C3 109.2(2) . . ?
C4 C2 C1 109.4(2) . . ?
C4 C2 C3 108.8(2) . . ?
O1D C1D N4C 122.3(2) . . ?
O1D C1D C2D 123.6(2) . . ?
N4C C1D C2D 114.0(2) . . ?
N4C C2C C1C 105.72(19) . . ?
N4C C2C H2C 109.7 . . ?
N4C C2C C3C 110.9(2) . . ?
C1C C2C H2C 109.7 . . ?
C1C C2C C3C 111.2(2) . . ?
C3C C2C H2C 109.7 . . ?
N7B C2B H2B 108.1 . . ?
N7B C2B C1B 108.5(2) . . ?
N7B C2B C3B 109.61(19) . . ?
C1B C2B H2B 108.1 . . ?
C1B C2B C3B 114.2(2) . . ?
C3B C2B H2B 108.1 . . ?
O1B C1B N7A 121.5(2) . . ?
O1B C1B C2B 121.9(2) . . ?
N7A C1B C2B 116.5(2) . . ?
O3D C4D H4D 107.8 . . ?
O3D C4D C3D 113.4(2) . . ?
O3D C4D C5D 110.9(2) . . ?
C3D C4D H4D 107.8 . . ?
C5D C4D H4D 107.8 . . ?
C5D C4D C3D 109.0(2) . . ?
N7D C2D C1D 107.41(19) . . ?
N7D C2D H2DA 107.9 . . ?
N7D C2D C3D 108.7(2) . . ?
C1D C2D H2DA 107.9 . . ?
C3D C2D C1D 116.7(2) . . ?
C3D C2D H2DA 107.9 . . ?
N6B C5B H5BA 109.3 . . ?
N6B C5B H5BB 109.3 . . ?
N6B C5B C4B 111.8(2) . . ?
H5BA C5B H5BB 107.9 . . ?
C4B C5B H5BA 109.3 . . ?
C4B C5B H5BB 109.3 . . ?
N7A C2A H2A 109.2 . . ?
N7A C2A C1A 106.48(19) . . ?
N7A C2A C3A 109.0(2) . . ?
C1A C2A H2A 109.2 . . ?
C3A C2A H2A 109.2 . . ?
C3A C2A C1A 113.9(2) . . ?
O2 C3 C2 114.0(2) . . ?
O2 C3 H3A 108.8 . . ?
O2 C3 H3B 108.8 . . ?
C2 C3 H3A 108.8 . . ?
C2 C3 H3B 108.8 . . ?
H3A C3 H3B 107.7 . . ?
O2A C1A N5 124.0(2) . . ?
O2A C1A C2A 122.3(2) . . ?
N5 C1A C2A 113.7(2) . . ?
O2D C3D C4D 114.5(2) . . ?
O2D C3D C2D 111.0(2) . . ?
O2D C3D H3DA 105.8 . . ?
C4D C3D C2D 113.0(2) . . ?
C4D C3D H3DA 105.8 . . ?
C2D C3D H3DA 105.8 . . ?
C2B C3B H3BA 109.6 . . ?
C2B C3B H3BB 109.6 . . ?
H3BA C3B H3BB 108.1 . . ?
C4B C3B C2B 110.4(2) . . ?
C4B C3B H3BA 109.6 . . ?
C4B C3B H3BB 109.6 . . ?
N6D C5D C4D 128.3(2) . . ?
N6D C5D H5D 115.9 . . ?
C4D C5D H5D 115.9 . . ?
H4AA C4A H4AB 108.0 . . ?
C3A C4A H4AA 109.4 . . ?
C3A C4A H4AB 109.4 . . ?
C5A C4A H4AA 109.4 . . ?
C5A C4A H4AB 109.4 . . ?
C5A C4A C3A 111.0(2) . . ?
C2A C3A H3AA 109.0 . . ?
C2A C3A H3AB 109.0 . . ?
C4A C3A C2A 113.0(2) . . ?
C4A C3A H3AA 109.0 . . ?
C4A C3A H3AB 109.0 . . ?
H3AA C3A H3AB 107.8 . . ?
C2C C3C H3CA 109.5 . . ?
C2C C3C H3CB 109.5 . . ?
C2C C3C H3CC 109.5 . . ?
H3CA C3C H3CB 109.5 . . ?
H3CA C3C H3CC 109.5 . . ?
H3CB C3C H3CC 109.5 . . ?
N6A C5A C4A 114.6(2) . . ?
N6A C5A H5AA 108.6 . . ?
N6A C5A H5AB 108.6 . . ?
C4A C5A H5AA 108.6 . . ?
C4A C5A H5AB 108.6 . . ?
H5AA C5A H5AB 107.6 . . ?
Cl1B C4B H4B 109.3 . . ?
C5B C4B Cl1B 108.49(17) . . ?
C5B C4B H4B 109.3 . . ?
C3B C4B Cl1B 109.34(19) . . ?
C3B C4B C5B 110.9(2) . . ?
C3B C4B H4B 109.3 . . ?
C2 C4 H4A 109.5 . . ?
C2 C4 H4E 109.5 . . ?
C2 C4 H4F 109.5 . . ?
H4A C4 H4E 109.5 . . ?
H4A C4 H4F 109.5 . . ?
H4E C4 H4F 109.5 . . ?

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
O1C C1C C2C N4C -14.2(3) . . . . ?
O1C C1C C2C C3C 106.2(3) . . . . ?
O2E C1 C2 N5 164.9(2) . . . . ?
O2E C1 C2 C3 -75.7(2) . . . . ?
O2E C1 C2 C4 43.3(3) . . . . ?
O1E C1E C2E O2E -7.6(3) . . . . ?
O3D C4D C3D O2D 44.7(3) . . . . ?
O3D C4D C3D C2D -83.7(2) . . . . ?
O3D C4D C5D N6D 111.1(3) . . . . ?
O1D C1D C2D N7D 91.9(3) . . . . ?
O1D C1D C2D C3D -30.3(3) . . . . ?
O1 C1 C2 N5 -15.6(3) . . . . ?
O1 C1 C2 C3 103.8(3) . . . . ?
O1 C1 C2 C4 -137.3(3) . . . . ?
N7B N6B C5B C4B 55.2(3) . . . . ?
N7B C1C C2C N4C 168.3(2) . . . . ?
N7B C1C C2C C3C -71.3(3) . . . . ?
N7B C2B C1B O1B 14.7(3) . . . . ?
N7B C2B C1B N7A -163.73(19) . . . . ?
N7B C2B C3B C4B -48.6(3) . . . . ?
N7A N6A C5A C4A -52.0(3) . . . . ?
N7A C2A C1A O2A -107.5(3) . . . . ?
N7A C2A C1A N5 70.1(3) . . . . ?
N7A C2A C3A C4A 48.1(3) . . . . ?
N6D N7D C1E O1E 179.8(2) . . . . ?
N6D N7D C1E C2E 0.7(3) . . . . ?
N6D N7D C2D C1D -87.9(3) . . . . ?
N6D N7D C2D C3D 39.1(3) . . . . ?
N4C C1D C2D N7D -85.9(2) . . . . ?
N4C C1D C2D C3D 152.0(2) . . . . ?
N7D N6D C5D C4D -0.2(4) . . . . ?
N7D C1E C2E O2E 171.56(18) . . . . ?
N7D C2D C3D O2D 177.78(18) . . . . ?
N7D C2D C3D C4D -52.0(2) . . . . ?
N5 C2 C3 O2 35.3(3) . . . . ?
N6A N7A C1B O1B -170.2(2) . . . . ?
N6A N7A C1B C2B 8.3(3) . . . . ?
N6A N7A C2A C1A 69.3(3) . . . . ?
N6A N7A C2A C3A -53.9(3) . . . . ?
N6B N7B C1C O1C 172.0(2) . . . . ?
N6B N7B C1C C2C -10.5(3) . . . . ?
N6B N7B C2B C1B -73.0(3) . . . . ?
N6B N7B C2B C3B 52.3(3) . . . . ?
N6B C5B C4B Cl1B -177.15(18) . . . . ?
N6B C5B C4B C3B -57.0(3) . . . . ?
C1 O2E C2E C1E -79.4(2) . . . . ?
C1 C2 C3 O2 -80.9(2) . . . . ?
C1E N7D C2D C1D 78.0(2) . . . . ?
C1E N7D C2D C3D -154.9(2) . . . . ?
C1C N7B N6B C5B 129.9(2) . . . . ?
C1C N7B C2B C1B 101.5(3) . . . . ?
C1C N7B C2B C3B -133.2(2) . . . . ?
C2E O2E C1 O1 -0.6(4) . . . . ?
C2E O2E C1 C2 178.9(2) . . . . ?
C2 N5 C1A O2A 18.0(4) . . . . ?
C2 N5 C1A C2A -159.6(2) . . . . ?
C1D N4C C2C C1C -154.1(2) . . . . ?
C1D N4C C2C C3C 85.3(3) . . . . ?
C1D C2D C3D O2D -60.7(3) . . . . ?
C1D C2D C3D C4D 69.5(3) . . . . ?
C2C N4C C1D O1D -4.2(4) . . . . ?
C2C N4C C1D C2D 173.6(2) . . . . ?
C2B N7B N6B C5B -55.4(3) . . . . ?
C2B N7B C1C O1C -2.5(4) . . . . ?
C2B N7B C1C C2C 175.0(2) . . . . ?
C2B C3B C4B Cl1B 172.53(16) . . . . ?
C2B C3B C4B C5B 52.9(3) . . . . ?
C1B N7A N6A C5A -146.6(2) . . . . ?
C1B N7A C2A C1A -87.8(3) . . . . ?
C1B N7A C2A C3A 149.0(2) . . . . ?
C1B C2B C3B C4B 73.3(3) . . . . ?
C2D N7D C1E O1E 13.3(3) . . . . ?
C2D N7D C1E C2E -165.9(2) . . . . ?
C2A N7A N6A C5A 55.9(3) . . . . ?
C2A N7A C1B O1B -13.2(3) . . . . ?
C2A N7A C1B C2B 165.3(2) . . . . ?
C1A N5 C2 C1 171.9(2) . . . . ?
C1A N5 C2 C3 53.6(3) . . . . ?
C1A N5 C2 C4 -68.6(3) . . . . ?
C1A C2A C3A C4A -70.5(3) . . . . ?
C3D C4D C5D N6D -14.4(3) . . . . ?
C3B C2B C1B O1B -107.8(3) . . . . ?
C3B C2B C1B N7A 73.7(3) . . . . ?
C5D N6D N7D C1E -179.5(2) . . . . ?
C5D N6D N7D C2D -13.4(3) . . . . ?
C5D C4D C3D O2D 168.75(19) . . . . ?
C5D C4D C3D C2D 40.3(3) . . . . ?
C3A C2A C1A O2A 12.6(3) . . . . ?
C3A C2A C1A N5 -169.8(2) . . . . ?
C3A C4A C5A N6A 49.4(3) . . . . ?
C5A C4A C3A C2A -47.4(3) . . . . ?
C4 C2 C3 O2 159.8(2) . . . . ?

_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 1.214
_oxdiff_exptl_absorpt_empirical_full_min 0.801

