# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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 
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data_mo_2016513_0m
_database_code_depnum_ccdc_archive 'CCDC 1838819'
_audit_update_record             
;
2018-07-26 deposited with the CCDC.
2018-08-09 downloaded from the CCDC.
;
_audit_creation_date             2018-07-26
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C22 H24 N2 O7 S), C6 H6 N2 O'
_chemical_formula_sum            'C50 H54 N6 O15 S2'
_chemical_formula_weight         1043.11
_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'
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'

_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      tetragonal
_space_group_IT_number           92
_space_group_name_H-M_alt        'P 41 21 2'
_space_group_name_Hall           'P 4abw 2nw'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-y+1/2, x+1/2, z+1/4'
'y+1/2, -x+1/2, z+3/4'
'-x+1/2, y+1/2, -z+1/4'
'x+1/2, -y+1/2, -z+3/4'
'y, x, -z'
'-y, -x, -z+1/2'

_cell_length_a                   12.9994(8)
_cell_length_b                   12.9994(8)
_cell_length_c                   29.744(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5026.3(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6723
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      21.83
_cell_measurement_theta_min      2.22
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.181
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6516
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.1080 before and 0.0631 after correction.
The Ratio of minimum to maximum transmission is 0.8739.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.378
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2192
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0671
_diffrn_reflns_av_unetI/netI     0.0472
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            46922
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.525
_diffrn_reflns_theta_min         1.710
_diffrn_ambient_temperature      170.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.720
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.996
_reflns_number_gt                4024
_reflns_number_total             5752
_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 v7.68A (Bruker, 2009)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v7.68A (Bruker, 2009)'
_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 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.509
_refine_diff_density_min         -0.642
_refine_diff_density_rms         0.060
_refine_ls_abs_structure_details 
;
 Flack x determined using 1356 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.01(4)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     362
_refine_ls_number_reflns         5752
_refine_ls_number_restraints     156
_refine_ls_R_factor_all          0.0949
_refine_ls_R_factor_gt           0.0600
_refine_ls_restrained_S_all      1.140
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0969P)²+1.1805P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1552
_refine_ls_wR_factor_ref         0.1776
_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, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C46-C50
 1.5 with sigma of 0.02
 C47-C50
 2.5 with sigma of 0.02
 C50-C45
 2.5 with sigma of 0.02
 C46-O15
 2.8 with sigma of 0.02
 N6-O15
 2.4 with sigma of 0.02
 O15-N6
 2.256 with sigma of 0.02
 N6-C46
 2.4 with sigma of 0.02
 N6-C45
 2.7 with sigma of 0.02
 N6-C50
 1.316 with sigma of 0.02
 O15-C50
 1.245 with sigma of 0.02
 O15-C47
 2.8 with sigma of 0.02
 O15-C46
 2.38 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C45 \\sim N5 \\sim C49 \\sim C48 \\sim C47 \\sim C46 \\sim O15 \\sim C50 \\sim
N6: within 2A with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(C45) \\sim Ueq, Uanis(N5) \\sim Ueq, Uanis(C49) \\sim Ueq, Uanis(C48)
\\sim Ueq, Uanis(C47) \\sim Ueq, Uanis(C46) \\sim Ueq: with sigma of 0.005 and
sigma for terminal atoms of 0.01
Uanis(C50) \\sim Ueq, Uanis(O15) \\sim Ueq, Uanis(N6) \\sim Ueq: with sigma of
0.005 and sigma for terminal atoms of 0.01
4. Rigid body (RIGU) restrains
 C46, C47, C48, C49, N5, C45
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Fixed Sof: C45(0.5) H45(0.5) N5(0.5) C49(0.5) H49(0.5) C48(0.5) H48(0.5)
 C47(0.5) H47(0.5) C46(0.5) O15(0.5) C50(0.5) N6(0.5) H6A(0.5) H6B(0.5)
6.a Ternary CH refined with riding coordinates:
 C1(H1)
6.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C10(H10A,H10B)
6.c Aromatic/amide H refined with riding coordinates:
 N2(H2), C5(H5), C9(H9), C8(H8), C18(H18), C16(H16), C17(H17), C45(H45),
 C49(H49), C48(H48), C47(H47)
6.d Fitted hexagon refined as free rotating group:
 C45(N5,C49,C48,C47,C46)
6.e X=CH2 refined with riding coordinates:
 N6(H6A,H6B)
6.f Idealised Me refined as rotating group:
 C22(H22A,H22B,H22C), C3(H3A,H3B,H3C), C12(H12A,H12B,H12C), C11(H11A,H11B,H11C)
;
_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
S1 S 0.83968(9) 0.40045(9) 0.71324(4) 0.0467(3) Uani 1 1 d . . . . .
O5 O 0.7619(2) 0.4759(2) 0.58393(11) 0.0492(8) Uani 1 1 d . . . . .
O3 O 0.4645(3) 0.7532(3) 0.76639(13) 0.0617(10) Uani 1 1 d . . . . .
O6 O 0.5342(3) 0.3999(3) 0.69597(12) 0.0546(9) Uani 1 1 d . . . . .
N1 N 0.6579(3) 0.4591(3) 0.64628(12) 0.0388(8) Uani 1 1 d . . . . .
O1 O 0.7932(3) 0.3086(3) 0.69638(13) 0.0633(10) Uani 1 1 d . . . . .
O2 O 0.9249(3) 0.4429(3) 0.68851(14) 0.0652(11) Uani 1 1 d . . . . .
O4 O 0.4471(3) 0.8872(3) 0.70155(13) 0.0658(11) Uani 1 1 d . . . . .
N2 N 0.7042(3) 0.3187(3) 0.51629(13) 0.0469(10) Uani 1 1 d . . . . .
H2 H 0.743675 0.371186 0.523456 0.056 Uiso 1 1 calc R . . . .
O7 O 0.6757(3) 0.2010(3) 0.46161(14) 0.0709(11) Uani 1 1 d . . . . .
C13 C 0.6940(3) 0.4318(3) 0.60394(15) 0.0381(10) Uani 1 1 d . . . . .
C20 C 0.5790(3) 0.3937(3) 0.66040(16) 0.0410(10) Uani 1 1 d . . . . .
C1 C 0.7055(3) 0.5395(3) 0.67451(15) 0.0400(10) Uani 1 1 d . . . . .
H1 H 0.766942 0.565533 0.657772 0.048 Uiso 1 1 calc R . . . .
C19 C 0.5635(3) 0.3184(3) 0.62313(16) 0.0422(10) Uani 1 1 d . . . . .
C14 C 0.6319(3) 0.3424(3) 0.58931(16) 0.0386(10) Uani 1 1 d . . . . .
C4 C 0.6336(3) 0.6316(3) 0.68166(16) 0.0408(10) Uani 1 1 d . . . . .
C5 C 0.5811(3) 0.6474(3) 0.72194(16) 0.0434(10) Uani 1 1 d . . . . .
H5 H 0.588654 0.599317 0.745744 0.052 Uiso 1 1 calc R . . . .
C15 C 0.6347(3) 0.2875(3) 0.54939(16) 0.0412(10) Uani 1 1 d . . . . .
C9 C 0.6235(4) 0.7026(4) 0.64790(17) 0.0466(11) Uani 1 1 d . . . . .
H9 H 0.659900 0.693107 0.620506 0.056 Uiso 1 1 calc R . . . .
C6 C 0.5177(4) 0.7326(3) 0.72779(16) 0.0441(10) Uani 1 1 d . . . . .
C2 C 0.7444(4) 0.4968(4) 0.71903(15) 0.0437(10) Uani 1 1 d . . . . .
H2A H 0.685404 0.467868 0.735867 0.052 Uiso 1 1 calc R . . . .
H2B H 0.773000 0.554113 0.737049 0.052 Uiso 1 1 calc R . . . .
C21 C 0.7195(4) 0.2784(4) 0.47381(17) 0.0520(12) Uani 1 1 d . . . . .
C8 C 0.5611(4) 0.7879(4) 0.65318(18) 0.0510(12) Uani 1 1 d . . . . .
H8 H 0.553662 0.835654 0.629211 0.061 Uiso 1 1 calc R . . . .
C18 C 0.4938(4) 0.2378(4) 0.6195(2) 0.0542(12) Uani 1 1 d . . . . .
H18 H 0.445928 0.222351 0.642695 0.065 Uiso 1 1 calc R . . . .
C16 C 0.5647(4) 0.2051(4) 0.54547(19) 0.0507(12) Uani 1 1 d . . . . .
H16 H 0.563156 0.165387 0.518660 0.061 Uiso 1 1 calc R . . . .
C7 C 0.5095(4) 0.8039(4) 0.69315(19) 0.0483(12) Uani 1 1 d . . . . .
C10 C 0.4647(5) 0.6776(4) 0.80076(19) 0.0660(16) Uani 1 1 d . . . . .
H10A H 0.534673 0.670285 0.813483 0.079 Uiso 1 1 calc R . . . .
H10B H 0.443333 0.610213 0.788330 0.079 Uiso 1 1 calc R . . . .
C17 C 0.4984(4) 0.1815(4) 0.5802(2) 0.0590(14) Uani 1 1 d . . . . .
H17 H 0.453873 0.124027 0.576879 0.071 Uiso 1 1 calc R . . . .
C22 C 0.7918(5) 0.3393(5) 0.44537(19) 0.0671(15) Uani 1 1 d . . . . .
H22A H 0.755070 0.397616 0.432003 0.101 Uiso 1 1 calc GR . . . .
H22B H 0.819392 0.295469 0.421439 0.101 Uiso 1 1 calc GR . . . .
H22C H 0.848475 0.364919 0.464006 0.101 Uiso 1 1 calc GR . . . .
C3 C 0.8771(5) 0.3767(5) 0.7693(2) 0.0753(18) Uani 1 1 d . . . . .
H3A H 0.817053 0.354693 0.786760 0.113 Uiso 1 1 calc GR . . . .
H3B H 0.905496 0.439741 0.782382 0.113 Uiso 1 1 calc GR . . . .
H3C H 0.929373 0.322431 0.769838 0.113 Uiso 1 1 calc GR . . . .
C12 C 0.4274(6) 0.9569(5) 0.6657(2) 0.082(2) Uani 1 1 d . . . . .
H12A H 0.389431 0.921472 0.641875 0.123 Uiso 1 1 calc GR . . . .
H12B H 0.492834 0.982503 0.653753 0.123 Uiso 1 1 calc GR . . . .
H12C H 0.386526 1.014860 0.676909 0.123 Uiso 1 1 calc GR . . . .
C11 C 0.3915(7) 0.7107(6) 0.8364(3) 0.101(3) Uani 1 1 d . . . . .
H11A H 0.324575 0.726027 0.822774 0.151 Uiso 1 1 calc GR . . . .
H11B H 0.418152 0.772526 0.851222 0.151 Uiso 1 1 calc GR . . . .
H11C H 0.383685 0.655528 0.858526 0.151 Uiso 1 1 calc GR . . . .
C45 C 0.5212(11) 0.4814(11) 0.4675(4) 0.134(4) Uani 0.5 1 d D U P A -1
H45 H 0.537128 0.462329 0.437449 0.161 Uiso 0.5 1 calc R . P A -1
N5 N 0.5770(13) 0.5588(14) 0.4886(5) 0.136(3) Uani 0.5 1 d G U P A -1
C49 C 0.5536(14) 0.5867(13) 0.5325(5) 0.138(4) Uani 0.5 1 d G U P A -1
H49 H 0.591773 0.639638 0.546958 0.166 Uiso 0.5 1 calc R . P A -1
C48 C 0.4745(12) 0.5373(10) 0.5554(4) 0.136(4) Uani 0.5 1 d G U P A -1
H48 H 0.458595 0.556389 0.585398 0.163 Uiso 0.5 1 calc R . P A -1
C47 C 0.4188(13) 0.4599(13) 0.5343(5) 0.133(4) Uani 0.5 1 d DG U P A -1
H47 H 0.364683 0.426109 0.549864 0.160 Uiso 0.5 1 calc R . P A -1
C46 C 0.4421(14) 0.4320(13) 0.4903(5) 0.136(3) Uani 0.5 1 d DG U P A -1
O15 O 0.3263(17) 0.2840(15) 0.4882(8) 0.236(7) Uani 0.5 1 d D U P A -1
C50 C 0.3863(18) 0.3454(17) 0.4695(7) 0.171(5) Uani 0.5 1 d D U P A -1
N6 N 0.4307(19) 0.3172(18) 0.4280(7) 0.240(8) Uani 0.5 1 d D U P A -1
H6A H 0.415849 0.257210 0.415839 0.288 Uiso 0.5 1 calc R . P A -1
H6B H 0.473123 0.359456 0.414226 0.288 Uiso 0.5 1 calc R . P A -1


_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
S1 O1 1.429(4) . ?
S1 O2 1.440(4) . ?
S1 C2 1.770(5) . ?
S1 C3 1.763(6) . ?
O5 C13 1.209(5) . ?
O3 C6 1.367(6) . ?
O3 C10 1.418(6) . ?
O6 C20 1.210(6) . ?
N1 C13 1.390(6) . ?
N1 C20 1.396(6) . ?
N1 C1 1.476(6) . ?
O4 C7 1.376(6) . ?
O4 C12 1.422(7) . ?
N2 H2 0.8800 . ?
N2 C15 1.396(6) . ?
N2 C21 1.382(6) . ?
O7 C21 1.212(6) . ?
C13 C14 1.481(6) . ?
C20 C19 1.493(7) . ?
C1 H1 1.0000 . ?
C1 C4 1.534(6) . ?
C1 C2 1.522(6) . ?
C19 C14 1.378(6) . ?
C19 C18 1.390(6) . ?
C14 C15 1.386(7) . ?
C4 C5 1.395(7) . ?
C4 C9 1.370(6) . ?
C5 H5 0.9500 . ?
C5 C6 1.390(6) . ?
C15 C16 1.411(6) . ?
C9 H9 0.9500 . ?
C9 C8 1.383(7) . ?
C6 C7 1.391(7) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C21 C22 1.492(8) . ?
C8 H8 0.9500 . ?
C8 C7 1.381(8) . ?
C18 H18 0.9500 . ?
C18 C17 1.382(8) . ?
C16 H16 0.9500 . ?
C16 C17 1.379(8) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C11 1.487(9) . ?
C17 H17 0.9500 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C45 H45 0.9500 . ?
C45 N5 1.3900 . ?
C45 C46 1.3900 . ?
N5 C49 1.3900 . ?
C49 H49 0.9500 . ?
C49 C48 1.3900 . ?
C48 H48 0.9500 . ?
C48 C47 1.3900 . ?
C47 H47 0.9500 . ?
C47 C46 1.3900 . ?
C46 C50 1.475(15) . ?
O15 C50 1.248(18) . ?
C50 N6 1.411(19) . ?
N6 H6A 0.8800 . ?
N6 H6B 0.8800 . ?

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
O1 S1 O2 117.8(2) . . ?
O1 S1 C2 109.3(2) . . ?
O1 S1 C3 107.6(3) . . ?
O2 S1 C2 108.5(2) . . ?
O2 S1 C3 109.7(3) . . ?
C3 S1 C2 103.0(3) . . ?
C6 O3 C10 118.0(4) . . ?
C13 N1 C20 111.4(4) . . ?
C13 N1 C1 123.7(3) . . ?
C20 N1 C1 124.6(4) . . ?
C7 O4 C12 118.1(5) . . ?
C15 N2 H2 115.6 . . ?
C21 N2 H2 115.6 . . ?
C21 N2 C15 128.8(4) . . ?
O5 C13 N1 124.9(4) . . ?
O5 C13 C14 128.7(4) . . ?
N1 C13 C14 106.4(4) . . ?
O6 C20 N1 125.1(4) . . ?
O6 C20 C19 128.9(4) . . ?
N1 C20 C19 106.0(4) . . ?
N1 C1 H1 106.9 . . ?
N1 C1 C4 112.1(3) . . ?
N1 C1 C2 112.1(4) . . ?
C4 C1 H1 106.9 . . ?
C2 C1 H1 106.9 . . ?
C2 C1 C4 111.5(4) . . ?
C14 C19 C20 107.9(4) . . ?
C14 C19 C18 122.3(5) . . ?
C18 C19 C20 129.8(4) . . ?
C19 C14 C13 108.3(4) . . ?
C19 C14 C15 121.7(4) . . ?
C15 C14 C13 129.9(4) . . ?
C5 C4 C1 122.2(4) . . ?
C9 C4 C1 118.8(4) . . ?
C9 C4 C5 118.9(4) . . ?
C4 C5 H5 119.5 . . ?
C6 C5 C4 121.0(4) . . ?
C6 C5 H5 119.5 . . ?
N2 C15 C16 125.5(4) . . ?
C14 C15 N2 118.1(4) . . ?
C14 C15 C16 116.4(4) . . ?
C4 C9 H9 119.6 . . ?
C4 C9 C8 120.9(5) . . ?
C8 C9 H9 119.6 . . ?
O3 C6 C5 124.1(4) . . ?
O3 C6 C7 116.9(4) . . ?
C5 C6 C7 118.9(4) . . ?
S1 C2 H2A 108.8 . . ?
S1 C2 H2B 108.8 . . ?
C1 C2 S1 113.9(3) . . ?
C1 C2 H2A 108.8 . . ?
C1 C2 H2B 108.8 . . ?
H2A C2 H2B 107.7 . . ?
N2 C21 C22 114.0(5) . . ?
O7 C21 N2 121.4(5) . . ?
O7 C21 C22 124.5(5) . . ?
C9 C8 H8 119.9 . . ?
C7 C8 C9 120.2(4) . . ?
C7 C8 H8 119.9 . . ?
C19 C18 H18 122.1 . . ?
C17 C18 C19 115.9(5) . . ?
C17 C18 H18 122.1 . . ?
C15 C16 H16 119.7 . . ?
C17 C16 C15 120.7(5) . . ?
C17 C16 H16 119.7 . . ?
O4 C7 C6 115.8(4) . . ?
O4 C7 C8 124.2(4) . . ?
C8 C7 C6 120.0(4) . . ?
O3 C10 H10A 110.1 . . ?
O3 C10 H10B 110.1 . . ?
O3 C10 C11 108.1(5) . . ?
H10A C10 H10B 108.4 . . ?
C11 C10 H10A 110.1 . . ?
C11 C10 H10B 110.1 . . ?
C18 C17 H17 118.5 . . ?
C16 C17 C18 122.9(5) . . ?
C16 C17 H17 118.5 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
S1 C3 H3A 109.5 . . ?
S1 C3 H3B 109.5 . . ?
S1 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
O4 C12 H12A 109.5 . . ?
O4 C12 H12B 109.5 . . ?
O4 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N5 C45 H45 120.0 . . ?
N5 C45 C46 120.0 . . ?
C46 C45 H45 120.0 . . ?
C45 N5 C49 120.0 . . ?
N5 C49 H49 120.0 . . ?
C48 C49 N5 120.0 . . ?
C48 C49 H49 120.0 . . ?
C49 C48 H48 120.0 . . ?
C49 C48 C47 120.0 . . ?
C47 C48 H48 120.0 . . ?
C48 C47 H47 120.0 . . ?
C48 C47 C46 120.0 . . ?
C46 C47 H47 120.0 . . ?
C45 C46 C50 120.7(10) . . ?
C47 C46 C45 120.0 . . ?
C47 C46 C50 119.2(10) . . ?
O15 C50 C46 127.4(17) . . ?
O15 C50 N6 118.7(16) . . ?
N6 C50 C46 111.4(14) . . ?
C50 N6 H6A 120.0 . . ?
C50 N6 H6B 120.0 . . ?
H6A N6 H6B 120.0 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_2018713
_database_code_depnum_ccdc_archive 'CCDC 1838924'
_audit_update_record             
;
2018-07-26 deposited with the CCDC.
2018-08-09 downloaded from the CCDC.
;
_audit_creation_date             2018-07-26
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C22 H24 N2 O7 S), 0.5(C14 H14 N8 O4)'
_chemical_formula_sum            'C51 H55 N8 O16 S2'
_chemical_formula_weight         1100.15
_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'
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'

_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      tetragonal
_space_group_IT_number           92
_space_group_name_H-M_alt        'P 41 21 2'
_space_group_name_Hall           'P 4abw 2nw'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-y+1/2, x+1/2, z+1/4'
'y+1/2, -x+1/2, z+3/4'
'-x+1/2, y+1/2, -z+1/4'
'x+1/2, -y+1/2, -z+3/4'
'y, x, -z'
'-y, -x, -z+1/2'

_cell_length_a                   13.1300(3)
_cell_length_b                   13.1300(3)
_cell_length_c                   28.8287(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4970.0(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9991
_cell_measurement_temperature    50
_cell_measurement_theta_max      26.03
_cell_measurement_theta_min      2.30
_shelx_estimated_absorpt_T_max   0.979
_shelx_estimated_absorpt_T_min   0.972
_exptl_absorpt_coefficient_mu    0.190
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.470
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2308
_exptl_crystal_recrystallization_method ?
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0363
_diffrn_reflns_av_unetI/netI     0.0324
_diffrn_reflns_Laue_measured_fraction_full 0.975
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            14128
_diffrn_reflns_point_group_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        25.010
_diffrn_reflns_theta_max         25.010
_diffrn_reflns_theta_min         2.194
_diffrn_ambient_temperature      50
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.705
_reflns_Friedel_fraction_full    0.987
_reflns_Friedel_fraction_max     0.987
_reflns_number_gt                4135
_reflns_number_total             4289
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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         1.314
_refine_diff_density_min         -2.899
_refine_diff_density_rms         0.154
_refine_ls_abs_structure_details 
;
 Flack x determined using 1568 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.08(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     155
_refine_ls_number_reflns         4289
_refine_ls_number_restraints     20
_refine_ls_R_factor_all          0.1237
_refine_ls_R_factor_gt           0.1208
_refine_ls_restrained_S_all      1.145
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1437P)²+45.6606P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2959
_refine_ls_wR_factor_ref         0.2985
_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
2. Restrained distances
 C28-N6 = C28-N5 = N5-C25 = C26-C25 = N6-C26
 1.3 with sigma of 0.01
 C26-C27 = C27-N3 = N3-C24 = C24-N4 = N4-C23 = C25-N4
 1.48 with sigma of 0.01
 C27-O9
 1.28 with sigma of 0.02
 N3-C26
 2.4 with sigma of 0.02
3. Rigid bond restraints
 N2, C3
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
4. Uiso/Uaniso restraints and constraints
N2 \\sim C3: within 2A with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(N3) = Uanis(N4) = Uanis(N5) = Uanis(N6)
Uanis(C29) = Uanis(C28) = Uanis(C25) = Uanis(C26) = Uanis(C27) = Uanis(C24) =
Uanis(C23)
Uanis(O9) = Uanis(O5) = Uanis(O4) = Uanis(O3) = Uanis(O2) = Uanis(O1)
Uanis(N5) = Uanis(N6) = Uanis(N3) = Uanis(N4) = Uanis(O6) = Uanis(O7) =
Uanis(N1) = Uanis(N2)
Uanis(C24) = Uanis(C27) = Uanis(C26) = Uanis(C25) = Uanis(C28) = Uanis(C29) =
Uanis(C23) = Uanis(C22) = Uanis(C17) = Uanis(C18) = Uanis(C20) = Uanis(C21) =
Uanis(C19) = Uanis(C14) = Uanis(C15) = Uanis(C16) = Uanis(C12) = Uanis(C11) =
Uanis(C13) = Uanis(C7) = Uanis(C10) = Uanis(C9) = Uanis(C8) = Uanis(C6) =
Uanis(C5) = Uanis(C4) = Uanis(C3) = Uanis(C2) = Uanis(C1)
Uanis(O8) = Uanis(O9) = Uanis(O5) = Uanis(O2) = Uanis(O3) = Uanis(O4) =
Uanis(O1)
5. Others
 Fixed Sof: C26(0.5) C25(0.5) N5(0.5) C28(0.5) H28(0.5) N6(0.5) C29(0.5)
 H29A(0.5) H29B(0.5) H29C(0.5) C27(0.5) N3(0.5) C24(0.5) N4(0.5) C23(0.5)
 H23A(0.5) H23B(0.5) H23C(0.5) O9(0.5)
6.a Ternary CH refined with riding coordinates:
 C11(H11)
6.b Secondary CH2 refined with riding coordinates:
 C12(H12A,H12B), C20(H20A,H20B)
6.c Aromatic/amide H refined with riding coordinates:
 C6(H6), C4(H4), C19(H19), C5(H5), C16(H16), C15(H15), C28(H28), N2(H2)
6.d Fitted pentagon refined as free rotating group:
 C26(C25,N5,C28,N6)
6.e Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C13(H13A,H13B,H13C), C21(H21A,H21B,H21C), C22(H22A,H22B,
 H22C), C29(H29A,H29B,H29C), C23(H23A,H23B,H23C)
;
_atom_sites_solution_hydrogens   geom
_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
N1 N 0.3493(8) 0.4748(7) 0.6049(3) 0.0308(9) Uani 1 1 d . . . . .
C9 C 0.3106(8) 0.4445(8) 0.6477(3) 0.0257(6) Uani 1 1 d . . . . .
C10 C 0.4289(8) 0.4101(8) 0.5918(3) 0.0257(6) Uani 1 1 d . . . . .
C14 C 0.3707(8) 0.6469(8) 0.5696(4) 0.0257(6) Uani 1 1 d . . . . .
C8 C 0.3714(8) 0.3545(8) 0.6633(4) 0.0257(6) Uani 1 1 d . . . . .
C2 C 0.2706(8) 0.2823(8) 0.7784(3) 0.0257(6) Uani 1 1 d . . . . .
C3 C 0.3612(8) 0.2963(8) 0.7039(3) 0.0257(6) Uani 1 1 d . U . . .
C7 C 0.4426(8) 0.3341(8) 0.6295(3) 0.0257(6) Uani 1 1 d . . . . .
C6 C 0.5102(8) 0.2540(8) 0.6328(3) 0.0257(6) Uani 1 1 d . . . . .
H6 H 0.558555 0.239199 0.609295 0.031 Uiso 1 1 calc R . . . .
C12 C 0.2690(8) 0.5115(8) 0.5296(3) 0.0257(6) Uani 1 1 d . . . . .
H12A H 0.328696 0.482968 0.513141 0.031 Uiso 1 1 calc R . . . .
H12B H 0.241787 0.568047 0.510481 0.031 Uiso 1 1 calc R . . . .
C4 C 0.4324(8) 0.2153(8) 0.7077(4) 0.0257(6) Uani 1 1 d . . . . .
H4 H 0.431888 0.173276 0.734542 0.031 Uiso 1 1 calc R . . . .
C19 C 0.4294(8) 0.6605(8) 0.5298(3) 0.0257(6) Uani 1 1 d . . . . .
H19 H 0.429341 0.609390 0.506485 0.031 Uiso 1 1 calc R . . . .
C5 C 0.5023(8) 0.1968(8) 0.6731(4) 0.0257(6) Uani 1 1 d . . . . .
H5 H 0.547929 0.141349 0.676982 0.031 Uiso 1 1 calc R . . . .
C11 C 0.3036(8) 0.5539(8) 0.5760(3) 0.0257(6) Uani 1 1 d . . . . .
H11 H 0.240918 0.577524 0.592515 0.031 Uiso 1 1 calc R . . . .
C16 C 0.4309(8) 0.8067(8) 0.5988(3) 0.0257(6) Uani 1 1 d . . . . .
H16 H 0.430860 0.857000 0.622438 0.031 Uiso 1 1 calc R . . . .
C15 C 0.3725(8) 0.7189(8) 0.6036(4) 0.0257(6) Uani 1 1 d . . . . .
H15 H 0.333449 0.709130 0.630975 0.031 Uiso 1 1 calc R . . . .
C18 C 0.4870(8) 0.7463(8) 0.5238(3) 0.0257(6) Uani 1 1 d . . . . .
C1 C 0.1948(8) 0.3391(8) 0.8079(4) 0.0257(6) Uani 1 1 d . . . . .
H1A H 0.165380 0.292673 0.830857 0.038 Uiso 1 1 calc GR . . . .
H1B H 0.140508 0.366357 0.788114 0.038 Uiso 1 1 calc GR . . . .
H1C H 0.229187 0.395369 0.823831 0.038 Uiso 1 1 calc GR . . . .
C17 C 0.4898(8) 0.8203(8) 0.5586(4) 0.0257(6) Uani 1 1 d . . . . .
C20 C 0.5459(8) 0.6891(8) 0.4494(3) 0.0257(6) Uani 1 1 d . . . . .
H20A H 0.476943 0.680502 0.436070 0.031 Uiso 1 1 calc R . . . .
H20B H 0.567537 0.623204 0.462920 0.031 Uiso 1 1 calc R . . . .
C13 C 0.1440(8) 0.3905(8) 0.4761(3) 0.0257(6) Uani 1 1 d . . . . .
H13A H 0.149091 0.453632 0.458088 0.038 Uiso 1 1 calc GR . . . .
H13B H 0.074471 0.363853 0.474043 0.038 Uiso 1 1 calc GR . . . .
H13C H 0.191792 0.340112 0.463581 0.038 Uiso 1 1 calc GR . . . .
C21 C 0.6211(8) 0.7225(8) 0.4116(4) 0.0257(6) Uani 1 1 d . . . . .
H21A H 0.619775 0.673261 0.386045 0.038 Uiso 1 1 calc GR . . . .
H21B H 0.689972 0.725780 0.424610 0.038 Uiso 1 1 calc GR . . . .
H21C H 0.601600 0.789868 0.399920 0.038 Uiso 1 1 calc GR . . . .
C22 C 0.5510(8) 0.9781(8) 0.5892(4) 0.0257(6) Uani 1 1 d . . . . .
H22A H 0.589915 1.038549 0.580069 0.038 Uiso 1 1 calc GR . . . .
H22B H 0.584169 0.945487 0.615821 0.038 Uiso 1 1 calc GR . . . .
H22C H 0.481675 0.998303 0.597826 0.038 Uiso 1 1 calc GR . . . .
S1 S 0.17414(18) 0.41541(19) 0.53435(8) 0.0201(6) Uani 1 1 d . . . . .
C26 C 1.0073(11) 0.9918(11) 0.4978(4) 0.0257(6) Uani 0.5 1 d D . . A -1
C25 C 0.9306(10) 0.9755(10) 0.5318(5) 0.0257(6) Uani 0.5 1 d DG . . A -1
N5 N 0.9405(10) 1.0522(11) 0.5662(4) 0.0308(9) Uani 0.5 1 d DG . . A -1
C28 C 1.0233(11) 1.1160(9) 0.5535(4) 0.0257(6) Uani 0.5 1 d DG . . A -1
H28 H 1.046908 1.173518 0.570373 0.031 Uiso 0.5 1 calc R . . A -1
N6 N 1.0646(10) 1.0787(10) 0.5113(4) 0.0308(9) Uani 0.5 1 d DG . . A -1
C29 C 1.1470(16) 1.1175(16) 0.4845(7) 0.0257(6) Uani 0.5 1 d . . . A -1
H29A H 1.182543 1.061048 0.469293 0.038 Uiso 0.5 1 calc GR . . A -1
H29B H 1.194521 1.153836 0.504872 0.038 Uiso 0.5 1 calc GR . . A -1
H29C H 1.120731 1.164489 0.460956 0.038 Uiso 0.5 1 calc GR . . A -1
C27 C 1.0162(13) 0.9336(13) 0.4552(5) 0.0257(6) Uani 0.5 1 d D . . A -1
N3 N 0.9288(12) 0.8659(13) 0.4556(5) 0.0308(9) Uani 0.5 1 d D . . A -1
C24 C 0.8537(15) 0.8357(15) 0.4901(5) 0.0257(6) Uani 0.5 1 d D . . A -1
N4 N 0.8422(12) 0.9043(12) 0.5297(5) 0.0308(9) Uani 0.5 1 d D . . A -1
C23 C 0.7847(15) 0.9108(17) 0.5735(6) 0.0257(6) Uani 0.5 1 d D . . A -1
H23A H 0.831049 0.899840 0.599715 0.038 Uiso 0.5 1 calc GR . . A -1
H23B H 0.731415 0.858505 0.573870 0.038 Uiso 0.5 1 calc GR . . A -1
H23C H 0.753393 0.978284 0.576174 0.038 Uiso 0.5 1 calc GR . . A -1
O9 O 1.0635(12) 0.9660(12) 0.4253(5) 0.0271(8) Uani 0.5 1 d D . . A -1
O2 O 0.2422(6) 0.4875(6) 0.6685(2) 0.0271(8) Uani 1 1 d . . . . .
O5 O 0.4772(6) 0.4177(6) 0.5551(2) 0.0271(8) Uani 1 1 d . . . . .
O1 O 0.3109(6) 0.2038(6) 0.7917(2) 0.0271(8) Uani 1 1 d . . . . .
O3 O 0.2200(6) 0.3252(6) 0.5542(2) 0.0271(8) Uani 1 1 d . . . . .
O4 O 0.0865(6) 0.4575(6) 0.5569(2) 0.0271(8) Uani 1 1 d . . . . .
O7 O 0.5444(6) 0.7666(6) 0.4848(3) 0.0308(9) Uani 1 1 d . . . . .
O6 O 0.5469(6) 0.9056(6) 0.5500(3) 0.0308(9) Uani 1 1 d . . . . .
N2 N 0.2906(7) 0.3264(7) 0.7363(3) 0.0308(9) Uani 1 1 d . U . . .
H2 H 0.253969 0.380301 0.729124 0.037 Uiso 1 1 calc R . . . .
O8 O 0.7913(6) 0.7913(6) 0.500000 0.0271(8) Uani 1 2 d S T P . .


_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
N1 C9 1.392(14) . ?
N1 C10 1.398(14) . ?
N1 C11 1.462(14) . ?
C9 C8 1.495(15) . ?
C9 O2 1.219(13) . ?
C10 C7 1.486(15) . ?
C10 O5 1.237(13) . ?
C14 C19 1.394(15) . ?
C14 C11 1.516(15) . ?
C14 C15 1.362(15) . ?
C8 C3 1.405(15) . ?
C8 C7 1.375(15) . ?
C2 C1 1.507(14) . ?
C2 O1 1.221(13) . ?
C2 N2 1.371(14) . ?
C3 C4 1.421(15) . ?
C3 N2 1.372(14) . ?
C7 C6 1.380(15) . ?
C6 H6 0.9500 . ?
C6 C5 1.385(15) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C11 1.520(14) . ?
C12 S1 1.778(11) . ?
C4 H4 0.9500 . ?
C4 C5 1.378(15) . ?
C19 H19 0.9500 . ?
C19 C18 1.369(15) . ?
C5 H5 0.9500 . ?
C11 H11 1.0000 . ?
C16 H16 0.9500 . ?
C16 C15 1.390(16) . ?
C16 C17 1.404(15) . ?
C15 H15 0.9500 . ?
C18 C17 1.396(14) . ?
C18 O7 1.380(13) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C17 O6 1.371(14) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C21 1.536(14) . ?
C20 O7 1.440(13) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C13 S1 1.756(10) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C22 O6 1.481(13) . ?
S1 O3 1.446(8) . ?
S1 O4 1.432(8) . ?
C26 C25 1.4200 . ?
C26 N6 1.4200 . ?
C26 C27 1.453(12) . ?
C25 N5 1.4200 . ?
C25 N4 1.492(11) . ?
N5 C28 1.4200 . ?
C28 H28 0.9500 . ?
C28 N6 1.4200 . ?
N6 C29 1.42(2) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C27 N3 1.451(12) . ?
C27 O9 1.144(17) . ?
N3 C24 1.457(12) . ?
C24 N4 1.462(12) . ?
C24 O8 1.045(19) . ?
N4 C23 1.474(12) . ?
N4 O8 1.838(15) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
N2 H2 0.8800 . ?

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
C9 N1 C10 109.9(9) . . ?
C9 N1 C11 124.0(9) . . ?
C10 N1 C11 125.7(9) . . ?
N1 C9 C8 107.2(9) . . ?
O2 C9 N1 125.0(10) . . ?
O2 C9 C8 127.7(9) . . ?
N1 C10 C7 107.4(9) . . ?
O5 C10 N1 124.5(10) . . ?
O5 C10 C7 128.1(10) . . ?
C19 C14 C11 121.6(9) . . ?
C15 C14 C19 119.5(10) . . ?
C15 C14 C11 118.8(10) . . ?
C3 C8 C9 129.0(10) . . ?
C7 C8 C9 107.7(9) . . ?
C7 C8 C3 123.3(10) . . ?
O1 C2 C1 121.8(9) . . ?
O1 C2 N2 123.5(10) . . ?
N2 C2 C1 114.6(9) . . ?
C8 C3 C4 114.1(9) . . ?
N2 C3 C8 118.4(10) . . ?
N2 C3 C4 127.4(10) . . ?
C8 C7 C10 107.8(9) . . ?
C8 C7 C6 122.4(10) . . ?
C6 C7 C10 129.8(9) . . ?
C7 C6 H6 122.5 . . ?
C7 C6 C5 115.1(10) . . ?
C5 C6 H6 122.5 . . ?
H12A C12 H12B 107.7 . . ?
C11 C12 H12A 108.8 . . ?
C11 C12 H12B 108.8 . . ?
C11 C12 S1 113.7(7) . . ?
S1 C12 H12A 108.8 . . ?
S1 C12 H12B 108.8 . . ?
C3 C4 H4 119.5 . . ?
C5 C4 C3 120.9(10) . . ?
C5 C4 H4 119.5 . . ?
C14 C19 H19 119.5 . . ?
C18 C19 C14 121.1(10) . . ?
C18 C19 H19 119.5 . . ?
C6 C5 H5 117.9 . . ?
C4 C5 C6 124.1(10) . . ?
C4 C5 H5 117.9 . . ?
N1 C11 C14 113.8(9) . . ?
N1 C11 C12 111.4(9) . . ?
N1 C11 H11 106.7 . . ?
C14 C11 C12 111.2(9) . . ?
C14 C11 H11 106.7 . . ?
C12 C11 H11 106.7 . . ?
C15 C16 H16 120.3 . . ?
C15 C16 C17 119.4(10) . . ?
C17 C16 H16 120.3 . . ?
C14 C15 C16 120.9(10) . . ?
C14 C15 H15 119.6 . . ?
C16 C15 H15 119.6 . . ?
C19 C18 C17 119.7(10) . . ?
C19 C18 O7 124.4(9) . . ?
O7 C18 C17 115.9(9) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C18 C17 C16 119.3(10) . . ?
O6 C17 C16 123.7(9) . . ?
O6 C17 C18 116.9(9) . . ?
H20A C20 H20B 108.4 . . ?
C21 C20 H20A 110.1 . . ?
C21 C20 H20B 110.1 . . ?
O7 C20 H20A 110.1 . . ?
O7 C20 H20B 110.1 . . ?
O7 C20 C21 108.0(9) . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
S1 C13 H13A 109.5 . . ?
S1 C13 H13B 109.5 . . ?
S1 C13 H13C 109.5 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
O6 C22 H22A 109.5 . . ?
O6 C22 H22B 109.5 . . ?
O6 C22 H22C 109.5 . . ?
C13 S1 C12 102.4(5) . . ?
O3 S1 C12 108.7(5) . . ?
O3 S1 C13 108.6(5) . . ?
O4 S1 C12 108.9(5) . . ?
O4 S1 C13 108.9(5) . . ?
O4 S1 O3 118.1(4) . . ?
C25 C26 C27 124.1(11) . . ?
N6 C26 C25 108.0 . . ?
N6 C26 C27 127.7(11) . . ?
C26 C25 N4 128.3(10) . . ?
N5 C25 C26 108.0 . . ?
N5 C25 N4 122.9(10) . . ?
C25 N5 C28 108.0 . . ?
N5 C28 H28 126.0 . . ?
N6 C28 N5 108.0 . . ?
N6 C28 H28 126.0 . . ?
C26 N6 C29 122.8(12) . . ?
C28 N6 C26 108.0 . . ?
C28 N6 C29 129.2(12) . . ?
N6 C29 H29A 109.5 . . ?
N6 C29 H29B 109.5 . . ?
N6 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
N3 C27 C26 104.6(12) . . ?
O9 C27 C26 119.0(14) . . ?
O9 C27 N3 131.4(14) . . ?
C27 N3 C24 135.0(14) . . ?
N3 C24 N4 115.9(14) . . ?
O8 C24 N3 150.4(14) . . ?
O8 C24 N4 92.8(9) . . ?
C25 N4 O8 143.8(11) . . ?
C24 N4 C25 109.6(12) . . ?
C24 N4 C23 139.3(14) . . ?
C24 N4 O8 34.6(6) . . ?
C23 N4 C25 109.2(13) . . ?
C23 N4 O8 105.1(11) . . ?
N4 C23 H23A 109.5 . . ?
N4 C23 H23B 109.5 . . ?
N4 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C18 O7 C20 116.5(8) . . ?
C17 O6 C22 114.0(8) . . ?
C2 N2 C3 127.6(10) . . ?
C2 N2 H2 116.2 . . ?
C3 N2 H2 116.2 . . ?
C24 O8 N4 52.6(8) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
