# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 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_Tris4-carboxybenzaldehydetriamonguanidiniumchloride
_database_code_depnum_ccdc_archive 'CCDC 1886920'
loop_
_audit_author_name
_audit_author_address
'Eringathodi Suresh'
;CSIR-Central Salt and Marine Chemicals Research Institute
India
;
_audit_update_record             
;
2018-12-22 deposited with the CCDC.	2020-07-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C29 H35 Cl N6 O9 S2'
_chemical_formula_weight         711.20

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'
Cl Cl 0.1484 0.1585 '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                   10.3837(18)
_cell_length_b                   11.2946(19)
_cell_length_c                   15.743(3)
_cell_angle_alpha                88.521(3)
_cell_angle_beta                 89.943(3)
_cell_angle_gamma                68.863(3)
_cell_volume                     1721.5(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    2568
_cell_measurement_theta_min      2.36
_cell_measurement_theta_max      25.89

_exptl_crystal_description       plates
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.372
_exptl_crystal_F_000             744
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.341
_exptl_crystal_size_mid          0.186
_exptl_crystal_size_min          0.175
_exptl_absorpt_coefficient_mu    0.291
_shelx_estimated_absorpt_T_min   0.907
_shelx_estimated_absorpt_T_max   0.951
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.907
_exptl_absorpt_correction_T_max  0.951
_exptl_absorpt_process_details   'BRUKER SADABS'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'SEALED TUBE'
_diffrn_measurement_device_type  'CCD DETECTOR'
_diffrn_measurement_method       'PHI AND OMEGA SCANS'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            13415
_diffrn_reflns_av_unetI/netI     0.0620
_diffrn_reflns_av_R_equivalents  0.0363
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.934
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measured_fraction_theta_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_point_group_measured_fraction_full 0.991
_reflns_number_total             6678
_reflns_number_gt                4796
_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       'BRUKER SMART'
_computing_cell_refinement       'BRUKER SMART'
_computing_data_reduction        'BRUKER SAINT'
_computing_structure_solution    'BRUKER SHAELXTL'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'BRUKER SHAELXTL'
_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)+(0.0717P)²+1.3793P] 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         6678
_refine_ls_number_parameters     516
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0909
_refine_ls_R_factor_gt           0.0634
_refine_ls_wR_factor_ref         0.1578
_refine_ls_wR_factor_gt          0.1434
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_restrained_S_all      1.034
_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
Cl1 Cl 0.96884(9) 0.08598(7) 0.20324(5) 0.0261(2) Uani 1 1 d . . . . .
S1 S 0.65926(10) 0.68966(8) 0.85551(6) 0.0333(2) Uani 1 1 d . . . . .
N1 N 0.0682(3) 0.1141(2) 0.93341(17) 0.0218(6) Uani 1 1 d . . . . .
O2 O 0.5754(2) -0.5621(2) 1.20378(15) 0.0290(5) Uani 1 1 d . . . . .
N3 N -0.0709(3) 0.3163(3) 0.89060(16) 0.0224(6) Uani 1 1 d . . . . .
N4 N -0.0418(3) 0.2729(2) 0.80948(15) 0.0223(6) Uani 1 1 d . . . . .
N5 N -0.0294(3) 0.2641(3) 1.03388(17) 0.0230(6) Uani 1 1 d . . . . .
N6 N -0.1021(3) 0.3892(2) 1.05255(16) 0.0228(6) Uani 1 1 d . . . . .
O3 O 0.0554(3) 0.0995(2) 0.38441(16) 0.0360(6) Uani 1 1 d . . . . .
N2 N 0.1370(3) 0.0325(2) 0.99872(15) 0.0208(6) Uani 1 1 d . . . . .
C6 C 0.4300(3) -0.3547(3) 1.16742(19) 0.0222(7) Uani 1 1 d . . . . .
C1 C -0.0126(3) 0.2321(3) 0.95304(19) 0.0200(6) Uani 1 1 d . . . . .
O4 O 0.0377(3) 0.2973(2) 0.34718(14) 0.0372(6) Uani 1 1 d . . . . .
C4 C 0.2800(3) -0.1420(3) 1.1297(2) 0.0247(7) Uani 1 1 d . . . . .
H4 H 0.222831 -0.059627 1.146419 0.030 Uiso 1 1 calc R U . . .
C19 C -0.1779(3) 0.5417(3) 1.16204(19) 0.0221(7) Uani 1 1 d . . . . .
O1 O 0.4720(3) -0.4361(2) 1.31009(15) 0.0394(6) Uani 1 1 d . . . . .
O5 O -0.3719(3) 0.9171(3) 1.34234(16) 0.0455(8) Uani 1 1 d . . . . .
C2 C 0.2230(3) -0.0748(3) 0.9775(2) 0.0221(7) Uani 1 1 d . . . . .
C9 C 0.4942(3) -0.4534(3) 1.2353(2) 0.0254(7) Uani 1 1 d . . . . .
O6 O -0.3812(3) 1.0096(2) 1.21407(16) 0.0421(7) Uani 1 1 d . . . . .
C18 C -0.1085(3) 0.4126(3) 1.13172(19) 0.0231(7) Uani 1 1 d . . . . .
C7 C 0.4501(4) -0.3809(3) 1.0813(2) 0.0271(7) Uani 1 1 d . . . . .
C11 C -0.0590(3) 0.3168(3) 0.66109(19) 0.0248(7) Uani 1 1 d . . . . .
C10 C -0.0859(4) 0.3547(3) 0.7490(2) 0.0251(7) Uani 1 1 d . . . . .
C3 C 0.2978(3) -0.1687(3) 1.04342(19) 0.0207(7) Uani 1 1 d . . . . .
C24 C -0.1887(4) 0.5592(3) 1.2492(2) 0.0266(7) Uani 1 1 d . . . . .
C25 C -0.3557(4) 0.9152(3) 1.2591(2) 0.0318(8) Uani 1 1 d . . . . .
C17 C 0.0334(3) 0.2200(3) 0.4005(2) 0.0274(7) Uani 1 1 d . . . . .
C12 C 0.0012(4) 0.1889(3) 0.6396(2) 0.0282(8) Uani 1 1 d . . . . .
C21 C -0.2917(3) 0.7664(3) 1.1386(2) 0.0256(7) Uani 1 1 d . . . . .
O7 O 0.7931(3) 0.5832(2) 0.87578(16) 0.0453(7) Uani 1 1 d . . . . .
C15 C -0.0579(4) 0.3763(3) 0.5129(2) 0.0317(8) Uani 1 1 d . . . . .
C22 C -0.2999(3) 0.7835(3) 1.2260(2) 0.0247(7) Uani 1 1 d . . . . .
C20 C -0.2323(3) 0.6466(3) 1.1064(2) 0.0246(7) Uani 1 1 d . . . . .
C5 C 0.3441(3) -0.2332(3) 1.1902(2) 0.0254(7) Uani 1 1 d . . . . .
C14 C 0.0033(4) 0.2499(3) 0.4919(2) 0.0269(7) Uani 1 1 d . . . . .
C23 C -0.2495(4) 0.6789(3) 1.2815(2) 0.0276(7) Uani 1 1 d . . . . .
C8 C 0.3845(4) -0.2891(3) 1.0203(2) 0.0264(7) Uani 1 1 d . . . . .
C13 C 0.0312(4) 0.1572(3) 0.5562(2) 0.0316(8) Uani 1 1 d . . . . .
C16 C -0.0891(4) 0.4093(3) 0.5959(2) 0.0306(8) Uani 1 1 d . . . . .
C26 C 0.6502(4) 0.7087(4) 0.7431(2) 0.0411(9) Uani 1 1 d . . . . .
H26A H 0.733178 0.721750 0.722318 0.062 Uiso 1 1 calc R U . . .
H26B H 0.568322 0.782393 0.726799 0.062 Uiso 1 1 calc R U . . .
H26C H 0.643987 0.632311 0.718043 0.062 Uiso 1 1 calc R U . . .
C27 C 0.6893(5) 0.8306(4) 0.8772(3) 0.0633(14) Uani 1 1 d . . . . .
H27A H 0.714506 0.829736 0.937290 0.095 Uiso 1 1 calc R U . . .
H27B H 0.605278 0.904304 0.864832 0.095 Uiso 1 1 calc R U . . .
H27C H 0.764671 0.835739 0.841664 0.095 Uiso 1 1 calc R U . . .
S2 S 0.46629(13) 0.81318(12) 0.50407(7) 0.0536(3) Uani 1 1 d . . . . .
O8 O 0.4211(3) 0.8579(2) 0.59199(16) 0.0463(7) Uani 1 1 d . . . . .
C28 C 0.5652(11) 0.6583(7) 0.5105(4) 0.199(6) Uani 1 1 d . . . . .
H28A H 0.645429 0.646376 0.547067 0.298 Uiso 1 1 calc R U . . .
H28B H 0.596480 0.628046 0.453568 0.298 Uiso 1 1 calc R U . . .
H28C H 0.511316 0.610160 0.534537 0.298 Uiso 1 1 calc R U . . .
C29 C 0.3279(7) 0.8006(10) 0.4545(5) 0.201(6) Uani 1 1 d . . . . .
H29A H 0.318564 0.720024 0.471600 0.302 Uiso 1 1 calc R U . . .
H29B H 0.340242 0.803132 0.392838 0.302 Uiso 1 1 calc R U . . .
H29C H 0.244450 0.871275 0.470254 0.302 Uiso 1 1 calc R U . . .
O9 O 0.7211(3) 0.2640(3) 0.31094(19) 0.0401(7) Uani 1 1 d . . . . .
H13 H 0.070(3) 0.078(3) 0.5422(19) 0.019(8) Uiso 1 1 d . . . . .
H8 H 0.392(3) -0.305(3) 0.968(2) 0.024(9) Uiso 1 1 d . . . . .
H15 H -0.080(4) 0.437(3) 0.471(2) 0.033(10) Uiso 1 1 d . . . . .
H7 H 0.509(3) -0.461(3) 1.064(2) 0.024(8) Uiso 1 1 d . . . . .
H12 H 0.025(4) 0.123(3) 0.685(2) 0.033(9) Uiso 1 1 d . . . . .
H18 H -0.066(3) 0.348(3) 1.171(2) 0.029(9) Uiso 1 1 d . . . . .
H10 H -0.137(4) 0.437(3) 0.758(2) 0.031(10) Uiso 1 1 d . . . . .
H3D H -0.115(4) 0.385(4) 0.901(2) 0.035(12) Uiso 1 1 d . . . . .
H3 H 0.237(3) -0.096(3) 0.924(2) 0.017(8) Uiso 1 1 d . . . . .
H2C H 0.611(4) -0.614(4) 1.242(2) 0.039(12) Uiso 1 1 d . . . . .
H1D H 0.069(3) 0.087(3) 0.888(2) 0.020(9) Uiso 1 1 d . . . . .
H21 H -0.331(4) 0.837(4) 1.100(2) 0.040(10) Uiso 1 1 d . . . . .
H5D H -0.009(4) 0.215(3) 1.069(2) 0.030(11) Uiso 1 1 d . . . . .
H5 H 0.333(3) -0.218(3) 1.246(2) 0.031(9) Uiso 1 1 d . . . . .
H9E H 0.772(5) 0.215(5) 0.276(3) 0.068(16) Uiso 1 1 d . . . . .
H20 H -0.227(3) 0.638(3) 1.051(2) 0.029(9) Uiso 1 1 d . . . . .
H24 H -0.157(3) 0.492(3) 1.282(2) 0.025(9) Uiso 1 1 d . . . . .
H16 H -0.128(3) 0.492(3) 0.611(2) 0.025(9) Uiso 1 1 d . . . . .
H5C H -0.390(4) 0.987(4) 1.358(3) 0.051(14) Uiso 1 1 d . . . . .
H23 H -0.250(4) 0.692(3) 1.342(2) 0.037(10) Uiso 1 1 d . . . . .
H9F H 0.687(4) 0.222(4) 0.335(3) 0.037(13) Uiso 1 1 d . . . . .
H3C H 0.054(4) 0.094(4) 0.335(3) 0.044(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
S1 O7 1.502(3) . ?
S1 C27 1.770(4) . ?
S1 C26 1.776(4) . ?
N1 C1 1.338(4) . ?
N1 N2 1.376(3) . ?
N1 H1D 0.79(3) . ?
O2 C9 1.322(4) . ?
O2 H2C 0.81(4) . ?
N3 C1 1.333(4) . ?
N3 N4 1.374(3) . ?
N3 H3D 0.77(4) . ?
N4 C10 1.273(4) . ?
N5 C1 1.326(4) . ?
N5 N6 1.380(4) . ?
N5 H5D 0.75(4) . ?
N6 C18 1.278(4) . ?
O3 C17 1.327(4) . ?
O3 H3C 0.79(4) . ?
N2 C2 1.271(4) . ?
C6 C7 1.395(4) . ?
C6 C5 1.396(4) . ?
C6 C9 1.495(4) . ?
O4 C17 1.208(4) . ?
C4 C5 1.367(4) . ?
C4 C3 1.396(4) . ?
C4 H4 0.9500 . ?
C19 C24 1.390(4) . ?
C19 C20 1.398(4) . ?
C19 C18 1.467(4) . ?
O1 C9 1.207(4) . ?
O5 C25 1.320(4) . ?
O5 H5C 0.79(4) . ?
C2 C3 1.468(4) . ?
C2 H3 0.88(3) . ?
O6 C25 1.212(4) . ?
C18 H18 0.93(3) . ?
C7 C8 1.379(5) . ?
C7 H7 0.94(3) . ?
C11 C16 1.398(4) . ?
C11 C12 1.402(5) . ?
C11 C10 1.456(4) . ?
C10 H10 0.90(4) . ?
C3 C8 1.391(4) . ?
C24 C23 1.380(5) . ?
C24 H24 0.87(3) . ?
C25 C22 1.495(4) . ?
C17 C14 1.495(4) . ?
C12 C13 1.376(5) . ?
C12 H12 0.99(3) . ?
C21 C20 1.379(5) . ?
C21 C22 1.393(4) . ?
C21 H21 0.96(4) . ?
C15 C16 1.375(5) . ?
C15 C14 1.385(5) . ?
C15 H15 0.91(4) . ?
C22 C23 1.390(5) . ?
C20 H20 0.87(3) . ?
C5 H5 0.90(3) . ?
C14 C13 1.389(4) . ?
C23 H23 0.97(4) . ?
C8 H8 0.85(3) . ?
C13 H13 0.88(3) . ?
C16 H16 0.91(3) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
S2 O8 1.502(3) . ?
S2 C28 1.679(6) . ?
S2 C29 1.688(7) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
O9 H9E 0.83(5) . ?
O9 H9F 0.78(4) . ?

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
O7 S1 C27 105.40(19) . . ?
O7 S1 C26 106.36(17) . . ?
C27 S1 C26 97.2(2) . . ?
C1 N1 N2 117.8(3) . . ?
C1 N1 H1D 123(2) . . ?
N2 N1 H1D 119(2) . . ?
C9 O2 H2C 111(3) . . ?
C1 N3 N4 115.9(3) . . ?
C1 N3 H3D 120(3) . . ?
N4 N3 H3D 124(3) . . ?
C10 N4 N3 116.8(3) . . ?
C1 N5 N6 118.7(3) . . ?
C1 N5 H5D 122(3) . . ?
N6 N5 H5D 119(3) . . ?
C18 N6 N5 114.5(3) . . ?
C17 O3 H3C 107(3) . . ?
C2 N2 N1 116.4(3) . . ?
C7 C6 C5 118.5(3) . . ?
C7 C6 C9 122.0(3) . . ?
C5 C6 C9 119.4(3) . . ?
N5 C1 N3 121.3(3) . . ?
N5 C1 N1 119.5(3) . . ?
N3 C1 N1 119.1(3) . . ?
C5 C4 C3 120.7(3) . . ?
C5 C4 H4 119.6 . . ?
C3 C4 H4 119.6 . . ?
C24 C19 C20 119.5(3) . . ?
C24 C19 C18 118.3(3) . . ?
C20 C19 C18 122.2(3) . . ?
C25 O5 H5C 110(3) . . ?
N2 C2 C3 119.9(3) . . ?
N2 C2 H3 122(2) . . ?
C3 C2 H3 118(2) . . ?
O1 C9 O2 124.2(3) . . ?
O1 C9 C6 123.6(3) . . ?
O2 C9 C6 112.2(3) . . ?
N6 C18 C19 121.3(3) . . ?
N6 C18 H18 120(2) . . ?
C19 C18 H18 119(2) . . ?
C8 C7 C6 120.5(3) . . ?
C8 C7 H7 119(2) . . ?
C6 C7 H7 121(2) . . ?
C16 C11 C12 118.4(3) . . ?
C16 C11 C10 119.8(3) . . ?
C12 C11 C10 121.8(3) . . ?
N4 C10 C11 120.3(3) . . ?
N4 C10 H10 123(2) . . ?
C11 C10 H10 117(2) . . ?
C8 C3 C4 118.7(3) . . ?
C8 C3 C2 119.8(3) . . ?
C4 C3 C2 121.5(3) . . ?
C23 C24 C19 120.8(3) . . ?
C23 C24 H24 122(2) . . ?
C19 C24 H24 117(2) . . ?
O6 C25 O5 123.9(3) . . ?
O6 C25 C22 123.2(3) . . ?
O5 C25 C22 112.9(3) . . ?
O4 C17 O3 123.9(3) . . ?
O4 C17 C14 123.4(3) . . ?
O3 C17 C14 112.7(3) . . ?
C13 C12 C11 120.0(3) . . ?
C13 C12 H12 121(2) . . ?
C11 C12 H12 119(2) . . ?
C20 C21 C22 120.6(3) . . ?
C20 C21 H21 119(2) . . ?
C22 C21 H21 120(2) . . ?
C16 C15 C14 120.5(3) . . ?
C16 C15 H15 120(2) . . ?
C14 C15 H15 119(2) . . ?
C23 C22 C21 119.8(3) . . ?
C23 C22 C25 120.6(3) . . ?
C21 C22 C25 119.4(3) . . ?
C21 C20 C19 119.6(3) . . ?
C21 C20 H20 120(2) . . ?
C19 C20 H20 121(2) . . ?
C4 C5 C6 120.9(3) . . ?
C4 C5 H5 122(2) . . ?
C6 C5 H5 117(2) . . ?
C15 C14 C13 118.8(3) . . ?
C15 C14 C17 118.0(3) . . ?
C13 C14 C17 123.2(3) . . ?
C24 C23 C22 119.5(3) . . ?
C24 C23 H23 121(2) . . ?
C22 C23 H23 119(2) . . ?
C7 C8 C3 120.7(3) . . ?
C7 C8 H8 122(2) . . ?
C3 C8 H8 118(2) . . ?
C12 C13 C14 121.3(3) . . ?
C12 C13 H13 121(2) . . ?
C14 C13 H13 118(2) . . ?
C15 C16 C11 121.0(3) . . ?
C15 C16 H16 121(2) . . ?
C11 C16 H16 118(2) . . ?
S1 C26 H26A 109.5 . . ?
S1 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
S1 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
S1 C27 H27A 109.5 . . ?
S1 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
S1 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
O8 S2 C28 108.6(3) . . ?
O8 S2 C29 106.8(3) . . ?
C28 S2 C29 98.5(5) . . ?
S2 C28 H28A 109.5 . . ?
S2 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
S2 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
S2 C29 H29A 109.5 . . ?
S2 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
S2 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
H9E O9 H9F 103(4) . . ?

_refine_diff_density_max         0.620
_refine_diff_density_min         -0.517
_refine_diff_density_rms         0.073

####################################################################### 
# 
# 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_4coohdmf
_database_code_depnum_ccdc_archive 'CCDC 1961480'
loop_
_audit_author_name
_audit_author_address
'Eringathodi Suresh'
;CSIR Central Salt and Marine Chemicals Research Institute, Bhavnagar
India
;
_audit_update_record             
;
2019-10-25 deposited with the CCDC.	2020-07-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C34 H42 Cl N9 O9'
_chemical_formula_weight         756.21

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   12.625(2)
_cell_length_b                   32.160(6)
_cell_length_c                   9.2409(17)
_cell_angle_alpha                90
_cell_angle_beta                 95.599(4)
_cell_angle_gamma                90
_cell_volume                     3734.1(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    1769
_cell_measurement_theta_min      2.30
_cell_measurement_theta_max      23.26

_exptl_crystal_description       plates
_exptl_crystal_colour            colurless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.345
_exptl_crystal_F_000             1592
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.161
_exptl_crystal_size_mid          0.093
_exptl_crystal_size_min          0.032
_exptl_absorpt_coefficient_mu    0.168
_shelx_estimated_absorpt_T_min   0.974
_shelx_estimated_absorpt_T_max   0.995
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.974
_exptl_absorpt_correction_T_max  0.995
_exptl_absorpt_process_details   'BRUKER SADABS'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            18607
_diffrn_reflns_av_unetI/netI     0.1086
_diffrn_reflns_av_R_equivalents  0.0863
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_theta_min         1.266
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_full        24.998
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             6556
_reflns_number_gt                4188
_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       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    ?
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0564P)²] 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         6556
_refine_ls_number_parameters     634
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1483
_refine_ls_R_factor_gt           0.0946
_refine_ls_wR_factor_ref         0.1700
_refine_ls_wR_factor_gt          0.1537
_refine_ls_goodness_of_fit_ref   1.152
_refine_ls_restrained_S_all      1.152
_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
Cl1 Cl 0.00141(9) 0.10185(3) 0.43767(12) 0.0230(3) Uani 1 1 d . . . . .
O3 O -0.4878(3) 0.56461(10) -0.5201(4) 0.0296(9) Uani 1 1 d . . . . .
N5 N 0.0284(3) 0.52573(11) 0.2970(4) 0.0180(9) Uani 1 1 d . . . . .
N3 N -0.0530(3) 0.46985(12) 0.1751(4) 0.0191(9) Uani 1 1 d . . . . .
N6 N 0.1027(3) 0.53959(11) 0.4067(4) 0.0198(9) Uani 1 1 d . . . . .
O4 O -0.4017(3) 0.62201(10) -0.4412(3) 0.0356(9) Uani 1 1 d . . . . .
N1 N 0.0706(3) 0.45799(10) 0.3700(3) 0.0171(9) Uani 1 1 d . . . . .
H1 H 0.117432 0.466220 0.441064 0.021 Uiso 1 1 calc R U . . .
O1 O -0.0588(3) 0.20314(10) 0.2457(4) 0.0380(9) Uani 1 1 d . . . . .
O6 O 0.4839(3) 0.63765(11) 0.9084(4) 0.0431(10) Uani 1 1 d . . . . .
O5 O 0.4107(3) 0.69755(11) 0.8310(4) 0.0376(10) Uani 1 1 d . . . . .
N4 N -0.1101(3) 0.49787(10) 0.0858(4) 0.0177(9) Uani 1 1 d . . . . .
C14 C -0.3577(3) 0.55761(14) -0.3228(5) 0.0199(11) Uani 1 1 d . . . . .
C22 C 0.3397(3) 0.63664(14) 0.7213(5) 0.0218(11) Uani 1 1 d . . . . .
C1 C 0.0159(3) 0.48459(13) 0.2806(4) 0.0140(10) Uani 1 1 d . . . . .
C11 C -0.2380(3) 0.50841(13) -0.1175(4) 0.0155(10) Uani 1 1 d . . . . .
N2 N 0.0481(3) 0.41659(11) 0.3426(4) 0.0172(9) Uani 1 1 d . . . . .
O2 O 0.0732(3) 0.19081(12) 0.4201(4) 0.0412(11) Uani 1 1 d . . . . .
C18 C 0.1148(3) 0.57914(14) 0.4116(5) 0.0178(10) Uani 1 1 d . . . . .
C17 C -0.4175(4) 0.58499(16) -0.4318(5) 0.0267(12) Uani 1 1 d . . . . .
C2 C 0.0994(4) 0.38960(14) 0.4227(5) 0.0206(11) Uani 1 1 d . . . . .
C3 C 0.0778(3) 0.34525(14) 0.3969(4) 0.0187(11) Uani 1 1 d . . . . .
C10 C -0.1740(3) 0.48207(14) -0.0153(5) 0.0186(10) Uani 1 1 d . . . . .
C4 C 0.0098(4) 0.33174(15) 0.2790(5) 0.0240(11) Uani 1 1 d . . . . .
C8 C 0.1249(4) 0.31625(15) 0.4931(5) 0.0276(12) Uani 1 1 d . . . . .
C12 C -0.3079(4) 0.49037(15) -0.2252(5) 0.0226(11) Uani 1 1 d . . . . .
C16 C -0.2283(3) 0.55156(13) -0.1136(5) 0.0205(11) Uani 1 1 d . . . . .
H16 H -0.180654 0.564334 -0.040914 0.025 Uiso 1 1 calc R U . . .
C19 C 0.1918(3) 0.59829(14) 0.5199(5) 0.0199(10) Uani 1 1 d . . . . .
C13 C -0.3676(4) 0.51459(15) -0.3261(5) 0.0220(11) Uani 1 1 d . . . . .
C15 C -0.2877(3) 0.57591(13) -0.2149(5) 0.0183(10) Uani 1 1 d . . . . .
H15 H -0.280805 0.605316 -0.210946 0.022 Uiso 1 1 calc R U . . .
C6 C 0.0358(3) 0.26029(14) 0.3575(5) 0.0209(11) Uani 1 1 d . . . . .
C21 C 0.3300(4) 0.59368(16) 0.7162(6) 0.0329(13) Uani 1 1 d . . . . .
C23 C 0.2745(4) 0.66032(16) 0.6240(5) 0.0259(12) Uani 1 1 d . . . . .
C25 C 0.4198(4) 0.65649(15) 0.8301(5) 0.0272(12) Uani 1 1 d . . . . .
C24 C 0.2006(4) 0.64126(14) 0.5233(5) 0.0226(11) Uani 1 1 d . . . . .
C9 C 0.0109(4) 0.21535(15) 0.3334(5) 0.0267(12) Uani 1 1 d . . . . .
C20 C 0.2570(4) 0.57470(16) 0.6183(5) 0.0304(13) Uani 1 1 d . . . . .
C5 C -0.0109(4) 0.28960(15) 0.2592(5) 0.0236(11) Uani 1 1 d . . . . .
C7 C 0.1050(4) 0.27427(15) 0.4742(5) 0.0292(12) Uani 1 1 d . . . . .
O9 O 0.6000(2) 0.10810(10) 0.2098(3) 0.0339(9) Uani 1 1 d . . . . .
C34 C 0.6045(4) 0.14667(17) 0.2067(6) 0.0308(13) Uani 1 1 d . . . . .
N8 N 0.6706(3) 0.16915(12) 0.2928(4) 0.0281(10) Uani 1 1 d . . . . .
C33 C 0.7469(5) 0.14968(19) 0.3984(7) 0.0366(14) Uani 1 1 d . . . . .
C32 C 0.6758(5) 0.21432(19) 0.2775(9) 0.0473(17) Uani 1 1 d . . . . .
N7 N 0.3461(3) 0.06308(12) 0.3080(4) 0.0233(9) Uani 1 1 d . . . . .
O7 O 0.2201(3) 0.04468(10) 0.1262(3) 0.0359(9) Uani 1 1 d . . . . .
C28 C 0.2969(4) 0.03667(17) 0.2124(5) 0.0305(13) Uani 1 1 d . . . . .
C26 C 0.3115(5) 0.10580(17) 0.3117(7) 0.0347(14) Uani 1 1 d . . . . .
C27 C 0.4417(4) 0.05069(19) 0.4008(6) 0.0319(13) Uani 1 1 d . . . . .
N9 N 0.3630(3) 0.23697(12) 0.8104(4) 0.0257(10) Uani 1 1 d . . . . .
O8 O 0.4871(3) 0.24679(11) 1.0025(4) 0.0436(10) Uani 1 1 d . . . . .
C31 C 0.4360(4) 0.22424(16) 0.9153(5) 0.0275(12) Uani 1 1 d . . . . .
C30 C 0.3062(5) 0.20685(19) 0.7139(7) 0.0344(14) Uani 1 1 d . . . . .
C29 C 0.3396(6) 0.28081(18) 0.7881(8) 0.0412(15) Uani 1 1 d . . . . .
H5D H -0.001(3) 0.5427(13) 0.225(4) 0.022(13) Uiso 1 1 d . . . . .
H27B H 0.427(4) 0.0520(15) 0.499(5) 0.045(16) Uiso 1 1 d . . . . .
H18 H 0.073(3) 0.5990(12) 0.339(4) 0.016(11) Uiso 1 1 d . . . . .
H4 H -0.020(3) 0.3511(13) 0.203(4) 0.026(12) Uiso 1 1 d . . . . .
H29A H 0.384(3) 0.2960(14) 0.860(5) 0.028(14) Uiso 1 1 d . . . . .
H33A H 0.719(4) 0.1261(16) 0.428(5) 0.041(17) Uiso 1 1 d . . . . .
H30C H 0.334(4) 0.1792(17) 0.743(5) 0.059(18) Uiso 1 1 d . . . . .
H34 H 0.555(3) 0.1615(13) 0.135(4) 0.027(13) Uiso 1 1 d . . . . .
H3D H -0.049(3) 0.4431(15) 0.146(5) 0.038(15) Uiso 1 1 d . . . . .
H24 H 0.156(3) 0.6579(13) 0.453(4) 0.024(12) Uiso 1 1 d . . . . .
H23 H 0.279(4) 0.6881(15) 0.631(5) 0.045(16) Uiso 1 1 d . . . . .
H2 H 0.149(3) 0.3942(12) 0.500(4) 0.020(12) Uiso 1 1 d . . . . .
H32C H 0.621(4) 0.2224(13) 0.199(5) 0.029(14) Uiso 1 1 d . . . . .
H10 H -0.183(3) 0.4520(12) -0.029(4) 0.010(10) Uiso 1 1 d . . . . .
H28 H 0.329(3) 0.0109(13) 0.218(4) 0.024(13) Uiso 1 1 d . . . . .
H21 H 0.375(3) 0.5787(14) 0.777(5) 0.031(14) Uiso 1 1 d . . . . .
H26A H 0.232(4) 0.1060(14) 0.303(5) 0.037(14) Uiso 1 1 d . . . . .
H20 H 0.249(3) 0.5454(14) 0.617(4) 0.032(13) Uiso 1 1 d . . . . .
H13 H -0.413(3) 0.5028(13) -0.399(5) 0.034(14) Uiso 1 1 d . . . . .
H27A H 0.507(3) 0.0694(14) 0.373(4) 0.032(13) Uiso 1 1 d . . . . .
H12 H -0.314(3) 0.4623(14) -0.232(4) 0.027(13) Uiso 1 1 d . . . . .
H26C H 0.338(4) 0.1191(16) 0.397(5) 0.050(17) Uiso 1 1 d . . . . .
H5C H 0.446(4) 0.7110(17) 0.903(6) 0.06(2) Uiso 1 1 d . . . . .
H29B H 0.267(5) 0.2855(17) 0.808(6) 0.06(2) Uiso 1 1 d . . . . .
H2C H 0.048(5) 0.1682(19) 0.416(6) 0.07(2) Uiso 1 1 d . . . . .
H33B H 0.752(5) 0.1704(19) 0.494(6) 0.09(2) Uiso 1 1 d . . . . .
H5 H -0.059(3) 0.2797(13) 0.172(4) 0.029(13) Uiso 1 1 d . . . . .
H26B H 0.332(4) 0.1229(16) 0.227(6) 0.059(18) Uiso 1 1 d . . . . .
H3C H -0.518(4) 0.5816(15) -0.580(5) 0.043(17) Uiso 1 1 d . . . . .
H32B H 0.666(5) 0.226(2) 0.366(7) 0.10(3) Uiso 1 1 d . . . . .
H32A H 0.747(5) 0.2250(17) 0.249(5) 0.068(19) Uiso 1 1 d . . . . .
H8 H 0.173(3) 0.3258(13) 0.581(5) 0.036(14) Uiso 1 1 d . . . . .
H29C H 0.341(4) 0.2866(16) 0.681(6) 0.062(18) Uiso 1 1 d . . . . .
H31 H 0.447(4) 0.1939(16) 0.916(5) 0.046(15) Uiso 1 1 d . . . . .
H7 H 0.136(3) 0.2546(14) 0.544(5) 0.034(14) Uiso 1 1 d . . . . .
H30B H 0.320(3) 0.2132(14) 0.615(5) 0.033(15) Uiso 1 1 d . . . . .
H33C H 0.820(5) 0.1446(17) 0.354(6) 0.08(2) Uiso 1 1 d . . . . .
H30A H 0.231(4) 0.2072(16) 0.725(5) 0.055(18) Uiso 1 1 d . . . . .
H27C H 0.458(4) 0.0210(17) 0.384(5) 0.050(17) 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
O3 C17 1.319(5) . ?
O3 H3C 0.84(5) . ?
N5 C1 1.339(5) . ?
N5 N6 1.386(5) . ?
N5 H5D 0.91(4) . ?
N3 C1 1.329(5) . ?
N3 N4 1.378(5) . ?
N3 H3D 0.90(5) . ?
N6 C18 1.281(5) . ?
O4 C17 1.212(5) . ?
N1 C1 1.334(5) . ?
N1 N2 1.380(4) . ?
N1 H1 0.8800 . ?
O1 C9 1.202(5) . ?
O6 C25 1.196(5) . ?
O5 C25 1.326(6) . ?
O5 H5C 0.88(5) . ?
N4 C10 1.279(5) . ?
C14 C13 1.389(6) . ?
C14 C15 1.397(6) . ?
C14 C17 1.487(6) . ?
C22 C23 1.387(6) . ?
C22 C21 1.387(6) . ?
C22 C25 1.497(6) . ?
C11 C12 1.390(6) . ?
C11 C16 1.393(6) . ?
C11 C10 1.454(6) . ?
N2 C2 1.275(5) . ?
O2 C9 1.327(6) . ?
O2 H2C 0.79(6) . ?
C18 C19 1.461(6) . ?
C18 H18 1.03(4) . ?
C2 C3 1.467(6) . ?
C2 H2 0.91(4) . ?
C3 C8 1.382(6) . ?
C3 C4 1.389(6) . ?
C10 H10 0.98(4) . ?
C4 C5 1.389(6) . ?
C4 H4 0.99(4) . ?
C8 C7 1.381(6) . ?
C8 H8 1.01(4) . ?
C12 C13 1.381(6) . ?
C12 H12 0.91(4) . ?
C16 C15 1.384(6) . ?
C16 H16 0.9500 . ?
C19 C24 1.387(6) . ?
C19 C20 1.391(6) . ?
C13 H13 0.92(4) . ?
C15 H15 0.9500 . ?
C6 C7 1.394(6) . ?
C6 C5 1.399(6) . ?
C6 C9 1.491(6) . ?
C21 C20 1.371(6) . ?
C21 H21 0.90(4) . ?
C23 C24 1.394(6) . ?
C23 H23 0.90(5) . ?
C24 H24 0.98(4) . ?
C20 H20 0.95(4) . ?
C5 H5 1.01(4) . ?
C7 H7 0.96(4) . ?
O9 C34 1.242(6) . ?
C34 N8 1.313(6) . ?
C34 H34 0.98(4) . ?
N8 C33 1.445(6) . ?
N8 C32 1.462(7) . ?
C33 H33A 0.89(5) . ?
C33 H33B 1.11(6) . ?
C33 H33C 1.06(6) . ?
C32 H32C 0.98(4) . ?
C32 H32B 0.91(6) . ?
C32 H32A 1.02(6) . ?
N7 C28 1.335(6) . ?
N7 C26 1.443(6) . ?
N7 C27 1.466(6) . ?
O7 C28 1.220(6) . ?
C28 H28 0.92(4) . ?
C26 H26A 1.00(5) . ?
C26 H26C 0.93(5) . ?
C26 H26B 1.01(5) . ?
C27 H27B 0.95(5) . ?
C27 H27A 1.08(4) . ?
C27 H27C 0.99(5) . ?
N9 C31 1.335(6) . ?
N9 C29 1.451(6) . ?
N9 C30 1.457(6) . ?
O8 C31 1.221(5) . ?
C31 H31 0.98(5) . ?
C30 H30C 0.98(5) . ?
C30 H30B 0.97(4) . ?
C30 H30A 0.97(5) . ?
C29 H29A 0.96(4) . ?
C29 H29B 0.97(6) . ?
C29 H29C 1.01(5) . ?

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
C17 O3 H3C 108(3) . . ?
C1 N5 N6 117.6(4) . . ?
C1 N5 H5D 118(3) . . ?
N6 N5 H5D 123(3) . . ?
C1 N3 N4 118.2(4) . . ?
C1 N3 H3D 120(3) . . ?
N4 N3 H3D 119(3) . . ?
C18 N6 N5 114.5(4) . . ?
C1 N1 N2 114.8(3) . . ?
C1 N1 H1 122.6 . . ?
N2 N1 H1 122.6 . . ?
C25 O5 H5C 117(4) . . ?
C10 N4 N3 115.7(4) . . ?
C13 C14 C15 119.0(4) . . ?
C13 C14 C17 122.4(4) . . ?
C15 C14 C17 118.6(4) . . ?
C23 C22 C21 118.7(4) . . ?
C23 C22 C25 121.4(4) . . ?
C21 C22 C25 119.9(4) . . ?
N3 C1 N1 119.2(4) . . ?
N3 C1 N5 119.8(4) . . ?
N1 C1 N5 121.0(4) . . ?
C12 C11 C16 118.8(4) . . ?
C12 C11 C10 119.7(4) . . ?
C16 C11 C10 121.4(4) . . ?
C2 N2 N1 117.8(4) . . ?
C9 O2 H2C 108(4) . . ?
N6 C18 C19 120.7(4) . . ?
N6 C18 H18 123(2) . . ?
C19 C18 H18 116(2) . . ?
O4 C17 O3 123.3(4) . . ?
O4 C17 C14 123.6(4) . . ?
O3 C17 C14 113.0(4) . . ?
N2 C2 C3 119.5(4) . . ?
N2 C2 H2 128(3) . . ?
C3 C2 H2 113(3) . . ?
C8 C3 C4 119.2(4) . . ?
C8 C3 C2 119.4(4) . . ?
C4 C3 C2 121.5(4) . . ?
N4 C10 C11 120.9(4) . . ?
N4 C10 H10 123(2) . . ?
C11 C10 H10 116(2) . . ?
C5 C4 C3 120.2(4) . . ?
C5 C4 H4 118(2) . . ?
C3 C4 H4 122(2) . . ?
C7 C8 C3 121.1(4) . . ?
C7 C8 H8 119(3) . . ?
C3 C8 H8 120(3) . . ?
C13 C12 C11 120.9(5) . . ?
C13 C12 H12 118(3) . . ?
C11 C12 H12 121(3) . . ?
C15 C16 C11 120.4(4) . . ?
C15 C16 H16 119.8 . . ?
C11 C16 H16 119.8 . . ?
C24 C19 C20 119.2(4) . . ?
C24 C19 C18 118.8(4) . . ?
C20 C19 C18 122.0(4) . . ?
C12 C13 C14 120.3(4) . . ?
C12 C13 H13 121(3) . . ?
C14 C13 H13 118(3) . . ?
C16 C15 C14 120.5(4) . . ?
C16 C15 H15 119.7 . . ?
C14 C15 H15 119.7 . . ?
C7 C6 C5 118.5(4) . . ?
C7 C6 C9 122.4(4) . . ?
C5 C6 C9 119.1(4) . . ?
C20 C21 C22 121.1(5) . . ?
C20 C21 H21 121(3) . . ?
C22 C21 H21 118(3) . . ?
C22 C23 C24 120.5(5) . . ?
C22 C23 H23 118(3) . . ?
C24 C23 H23 121(3) . . ?
O6 C25 O5 123.7(4) . . ?
O6 C25 C22 124.2(5) . . ?
O5 C25 C22 112.1(4) . . ?
C19 C24 C23 120.0(4) . . ?
C19 C24 H24 119(2) . . ?
C23 C24 H24 121(2) . . ?
O1 C9 O2 124.4(5) . . ?
O1 C9 C6 123.1(4) . . ?
O2 C9 C6 112.5(4) . . ?
C21 C20 C19 120.4(5) . . ?
C21 C20 H20 121(3) . . ?
C19 C20 H20 118(3) . . ?
C4 C5 C6 120.6(4) . . ?
C4 C5 H5 120(2) . . ?
C6 C5 H5 119(2) . . ?
C8 C7 C6 120.4(5) . . ?
C8 C7 H7 120(3) . . ?
C6 C7 H7 119(3) . . ?
O9 C34 N8 124.3(5) . . ?
O9 C34 H34 118(3) . . ?
N8 C34 H34 117(3) . . ?
C34 N8 C33 120.9(5) . . ?
C34 N8 C32 121.4(5) . . ?
C33 N8 C32 117.6(5) . . ?
N8 C33 H33A 108(3) . . ?
N8 C33 H33B 105(3) . . ?
H33A C33 H33B 105(4) . . ?
N8 C33 H33C 111(3) . . ?
H33A C33 H33C 112(4) . . ?
H33B C33 H33C 115(4) . . ?
N8 C32 H32C 107(3) . . ?
N8 C32 H32B 108(4) . . ?
H32C C32 H32B 114(5) . . ?
N8 C32 H32A 114(3) . . ?
H32C C32 H32A 107(4) . . ?
H32B C32 H32A 107(5) . . ?
C28 N7 C26 119.9(4) . . ?
C28 N7 C27 121.2(4) . . ?
C26 N7 C27 118.6(4) . . ?
O7 C28 N7 125.9(5) . . ?
O7 C28 H28 123(3) . . ?
N7 C28 H28 111(3) . . ?
N7 C26 H26A 108(3) . . ?
N7 C26 H26C 112(3) . . ?
H26A C26 H26C 110(4) . . ?
N7 C26 H26B 114(3) . . ?
H26A C26 H26B 105(4) . . ?
H26C C26 H26B 108(4) . . ?
N7 C27 H27B 109(3) . . ?
N7 C27 H27A 108(2) . . ?
H27B C27 H27A 116(4) . . ?
N7 C27 H27C 110(3) . . ?
H27B C27 H27C 105(4) . . ?
H27A C27 H27C 109(4) . . ?
C31 N9 C29 121.2(5) . . ?
C31 N9 C30 120.3(4) . . ?
C29 N9 C30 118.6(5) . . ?
O8 C31 N9 125.5(5) . . ?
O8 C31 H31 121(3) . . ?
N9 C31 H31 113(3) . . ?
N9 C30 H30C 107(3) . . ?
N9 C30 H30B 108(3) . . ?
H30C C30 H30B 111(4) . . ?
N9 C30 H30A 111(3) . . ?
H30C C30 H30A 108(4) . . ?
H30B C30 H30A 111(4) . . ?
N9 C29 H29A 107(3) . . ?
N9 C29 H29B 108(3) . . ?
H29A C29 H29B 107(4) . . ?
N9 C29 H29C 107(3) . . ?
H29A C29 H29C 121(4) . . ?
H29B C29 H29C 106(4) . . ?

_refine_diff_density_max         0.594
_refine_diff_density_min         -0.319
_refine_diff_density_rms         0.069

