# Electronic Supplementary Material (ESI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_SND406ligand2
_database_code_depnum_ccdc_archive 'CCDC 2179413'
loop_
_audit_author_name
_audit_author_address
'Pabitra Baran Chatterjee'
;Central Salt and Marine Chemicals Research Institute, Bhavnagar
India
;
_audit_update_record             
;
2022-06-15 deposited with the CCDC.	2022-07-10 downloaded from the CCDC.
;
_audit_creation_date             2022-06-08
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_iupac          ?
_chemical_formula_moiety         '3(C21 H29 N O3), H2 O'
_chemical_formula_sum            'C63 H89 N3 O10'
_chemical_formula_weight         1048.37
_chemical_absolute_configuration unk
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   10.8179(2)
_cell_length_b                   20.9974(5)
_cell_length_c                   13.8796(2)
_cell_angle_alpha                90
_cell_angle_beta                 112.6730(10)
_cell_angle_gamma                90
_cell_volume                     2909.08(10)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9985
_cell_measurement_temperature    100.(2)
_cell_measurement_theta_max      33.47
_cell_measurement_theta_min      2.26
_exptl_absorpt_coefficient_mu    0.080
_exptl_absorpt_correction_T_max  0.6987
_exptl_absorpt_correction_T_min  0.5926
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.197
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             1136
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.08
_exptl_special_details           
;
;
_diffrn_reflns_av_R_equivalents  0.0368
_diffrn_reflns_av_unetI/netI     0.0452
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            23464
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.94
_diffrn_ambient_temperature      100.(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device_type  'Bruker D8 Quest'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'MICRO FOCUS TUBE'
_diffrn_source_type              ?
_reflns_number_gt                9057
_reflns_number_total             9607
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX4'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.169
_refine_diff_density_min         -0.175
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    ?
_refine_ls_number_parameters     715
_refine_ls_number_reflns         9607
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0394
_refine_ls_R_factor_gt           0.0365
_refine_ls_restrained_S_all      1.024
_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)+(0.0428P)²+0.5371P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0881
_refine_ls_wR_factor_ref         0.0902
_refine_special_details          
;
;
_olex2_refinement_description    
;
1. Restrained distances
 H2O-O10 = H1O-O10
 0.82 with sigma of 0.02
2.a Ternary CH refined with riding coordinates:
 C10(H10), C31(H31), C52(H52)
2.b Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B), C12(H12A,H12B), C13(H13A,H13B), C30(H30A,H30B), C33(H33A,H33B),
 C34(H34A,H34B), C51(H51A,H51B), C54(H54A,H54B), C55(H55A,H55B)
2.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C6(H6), C17(H17), C19(H19), C25(H25), C27(H27), C38(H38), C40(H40),
 C46(H46), C48(H48), C59(H59), C61(H61)
2.d Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C11(H11A,H11B,H11C), C20(H20A,H20B,H20C),
 C21(H21A,H21B,H21C), C28(H28A,H28B,H28C), C29(H29A,H29B,H29C), C32(H32A,H32B,
 H32C), C41(H41A,H41B,H41C), C42(H42A,H42B,H42C), C49(H49A,H49B,H49C), C50(H50A,
 H50B,H50C), C53(H53A,H53B,H53C), C62(H62A,H62B,H62C), C63(H63A,H63B,H63C)
2.e Idealised tetrahedral OH refined as rotating group:
 O1(H1), O2(H2), O3(H3), O4(H4A), O5(H5), O6(H6A), O7(H7), O8(H8), O9(H9)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C C1 0.1242(2) 0.24906(13) 0.80138(18) 0.0184(5) Uani d . . . 1 . .
C C2 0.2107(2) 0.29466(12) 0.86581(18) 0.0180(5) Uani d . . . 1 . .
C C3 0.2050(2) 0.31160(12) 0.96158(18) 0.0190(5) Uani d . . . 1 . .
C C4 0.1084(2) 0.28184(13) 0.98967(19) 0.0194(5) Uani d . . . 1 . .
H H4 0.103827 0.292461 1.054739 0.023 Uiso calc U . R 1 . .
C C5 0.0184(2) 0.23715(12) 0.92615(19) 0.0189(5) Uani d . . . 1 . .
C C6 0.0279(2) 0.22161(12) 0.83175(19) 0.0177(5) Uani d . . . 1 . .
H H6 -0.032851 0.191522 0.786995 0.021 Uiso calc U . R 1 . .
C C7 0.3010(3) 0.36035(14) 1.0294(2) 0.0258(6) Uani d . . . 1 . .
H H7A 0.287047 0.365168 1.094693 0.039 Uiso calc U . R 1 . .
H H7B 0.285516 0.401293 0.992712 0.039 Uiso calc U . R 1 . .
H H7C 0.393201 0.346385 1.044986 0.039 Uiso calc U . R 1 . .
C C8 -0.0861(3) 0.20573(14) 0.9574(2) 0.0236(6) Uani d . . . 1 . .
H H8A -0.175196 0.213099 0.903118 0.035 Uiso calc U . R 1 . .
H H8B -0.082264 0.223858 1.023573 0.035 Uiso calc U . R 1 . .
H H8C -0.068765 0.15984 0.965816 0.035 Uiso calc U . R 1 . .
C C9 0.1395(3) 0.22955(12) 0.70195(19) 0.0200(5) Uani d . . . 1 . .
H H9A 0.221829 0.203661 0.719518 0.024 Uiso calc U . R 1 . .
H H9B 0.062289 0.202751 0.659806 0.024 Uiso calc U . R 1 . .
C C10 0.0207(3) 0.32282(15) 0.60110(19) 0.0245(6) Uani d . . . 1 . .
H H10 -0.008311 0.327072 0.661048 0.029 Uiso calc U . R 1 . .
C C11 -0.0947(3) 0.29098(18) 0.5122(2) 0.0348(7) Uani d . . . 1 . .
H H11A -0.073402 0.289163 0.449756 0.052 Uiso calc U . R 1 . .
H H11B -0.176943 0.315681 0.497006 0.052 Uiso calc U . R 1 . .
H H11C -0.107682 0.24768 0.532989 0.052 Uiso calc U . R 1 . .
C C12 0.0432(3) 0.38967(15) 0.5702(2) 0.0305(6) Uani d . . . 1 . .
H H12A 0.085051 0.387134 0.518173 0.037 Uiso calc U . R 1 . .
H H12B -0.044553 0.411107 0.536501 0.037 Uiso calc U . R 1 . .
C C13 0.1916(3) 0.26401(13) 0.55571(19) 0.0205(5) Uani d . . . 1 . .
H H13A 0.16346 0.295829 0.498675 0.025 Uiso calc U . R 1 . .
H H13B 0.14782 0.223037 0.526606 0.025 Uiso calc U . R 1 . .
C C14 0.3421(2) 0.25586(13) 0.59668(18) 0.0193(5) Uani d . . . 1 . .
C C15 0.4224(3) 0.31017(14) 0.61140(19) 0.0226(5) Uani d . . . 1 . .
C C16 0.5620(3) 0.30557(14) 0.6486(2) 0.0266(6) Uani d . . . 1 . .
C C17 0.6194(3) 0.24549(15) 0.6733(2) 0.0267(6) Uani d . . . 1 . .
H H17 0.714246 0.24185 0.700286 0.032 Uiso calc U . R 1 . .
C C18 0.5430(3) 0.19051(14) 0.65995(19) 0.0248(6) Uani d . . . 1 . .
C C19 0.4043(3) 0.19697(14) 0.62152(19) 0.0218(5) Uani d . . . 1 . .
H H19 0.350596 0.159875 0.612004 0.026 Uiso calc U . R 1 . .
C C20 0.6458(3) 0.36452(17) 0.6584(3) 0.0390(7) Uani d . . . 1 . .
H H20A 0.6237 0.383445 0.589216 0.059 Uiso calc U . R 1 . .
H H20B 0.740964 0.353078 0.688257 0.059 Uiso calc U . R 1 . .
H H20C 0.627134 0.395338 0.70411 0.059 Uiso calc U . R 1 . .
C C21 0.6100(3) 0.12647(15) 0.6870(2) 0.0334(7) Uani d . . . 1 . .
H H21A 0.63646 0.112289 0.63036 0.05 Uiso calc U . R 1 . .
H H21B 0.547624 0.095588 0.696267 0.05 Uiso calc U . R 1 . .
H H21C 0.689735 0.12983 0.751827 0.05 Uiso calc U . R 1 . .
C C22 0.7671(2) 0.52783(13) 1.07829(17) 0.0184(5) Uani d . . . 1 . .
C C23 0.7170(2) 0.46836(13) 1.03674(19) 0.0191(5) Uani d . . . 1 . .
C C24 0.8017(3) 0.42231(13) 1.02101(19) 0.0218(5) Uani d . . . 1 . .
C C25 0.9367(3) 0.43742(13) 1.04950(19) 0.0213(5) Uani d . . . 1 . .
H H25 0.994699 0.406358 1.039716 0.026 Uiso calc U . R 1 . .
C C26 0.9897(2) 0.49590(13) 1.09148(18) 0.0195(5) Uani d . . . 1 . .
C C27 0.9027(2) 0.54100(13) 1.10428(17) 0.0189(5) Uani d . . . 1 . .
H H27 0.936541 0.58177 1.131411 0.023 Uiso calc U . R 1 . .
C C28 0.7459(3) 0.35886(14) 0.9734(2) 0.0303(6) Uani d . . . 1 . .
H H28A 0.817863 0.332706 0.967833 0.045 Uiso calc U . R 1 . .
H H28B 0.676265 0.365475 0.903691 0.045 Uiso calc U . R 1 . .
H H28C 0.7071 0.337109 1.01765 0.045 Uiso calc U . R 1 . .
C C29 1.1374(2) 0.51093(13) 1.1244(2) 0.0246(6) Uani d . . . 1 . .
H H29A 1.148089 0.555503 1.108156 0.037 Uiso calc U . R 1 . .
H H29B 1.176186 0.483118 1.086689 0.037 Uiso calc U . R 1 . .
H H29C 1.183447 0.503873 1.199691 0.037 Uiso calc U . R 1 . .
C C30 0.6769(2) 0.57832(12) 1.09433(18) 0.0175(5) Uani d . . . 1 . .
H H30A 0.625331 0.559724 1.132857 0.021 Uiso calc U . R 1 . .
H H30B 0.732429 0.613436 1.136943 0.021 Uiso calc U . R 1 . .
C C31 0.4613(2) 0.63493(12) 0.99615(19) 0.0181(5) Uani d . . . 1 . .
H H31 0.406878 0.649784 0.923642 0.022 Uiso calc U . R 1 . .
C C32 0.4856(3) 0.69239(14) 1.0676(2) 0.0253(6) Uani d . . . 1 . .
H H32A 0.539556 0.679635 1.139518 0.038 Uiso calc U . R 1 . .
H H32B 0.39951 0.709373 1.06388 0.038 Uiso calc U . R 1 . .
H H32C 0.533387 0.725225 1.045372 0.038 Uiso calc U . R 1 . .
C C33 0.3764(2) 0.58608(13) 1.02556(19) 0.0204(5) Uani d . . . 1 . .
H H33A 0.414122 0.580803 1.102379 0.024 Uiso calc U . R 1 . .
H H33B 0.284381 0.603096 1.004988 0.024 Uiso calc U . R 1 . .
C C34 0.6538(2) 0.64534(12) 0.94469(18) 0.0164(5) Uani d . . . 1 . .
H H34A 0.741727 0.626233 0.95509 0.02 Uiso calc U . R 1 . .
H H34B 0.67042 0.687394 0.979635 0.02 Uiso calc U . R 1 . .
C C35 0.5741(2) 0.65438(12) 0.82926(19) 0.0170(5) Uani d . . . 1 . .
C C36 0.5080(2) 0.60256(13) 0.76816(19) 0.0190(5) Uani d . . . 1 . .
C C37 0.4415(3) 0.60803(14) 0.6596(2) 0.0234(6) Uani d . . . 1 . .
C C38 0.4430(3) 0.66664(15) 0.61495(19) 0.0239(6) Uani d . . . 1 . .
H H38 0.399622 0.670788 0.541319 0.029 Uiso calc U . R 1 . .
C C39 0.5053(2) 0.71987(14) 0.6731(2) 0.0221(6) Uani d . . . 1 . .
C C40 0.5705(2) 0.71232(13) 0.78072(19) 0.0177(5) Uani d . . . 1 . .
H H40 0.613729 0.74802 0.822015 0.021 Uiso calc U . R 1 . .
C C41 0.3726(3) 0.55069(16) 0.5960(2) 0.0363(7) Uani d . . . 1 . .
H H41A 0.33543 0.561938 0.521703 0.054 Uiso calc U . R 1 . .
H H41B 0.300128 0.536869 0.616981 0.054 Uiso calc U . R 1 . .
H H41C 0.437531 0.516044 0.607895 0.054 Uiso calc U . R 1 . .
C C42 0.4999(3) 0.78361(15) 0.6219(2) 0.0302(6) Uani d . . . 1 . .
H H42A 0.551994 0.781784 0.577763 0.045 Uiso calc U . R 1 . .
H H42B 0.537606 0.816283 0.675731 0.045 Uiso calc U . R 1 . .
H H42C 0.406605 0.794235 0.578878 0.045 Uiso calc U . R 1 . .
C C43 0.7829(3) 0.55843(13) 0.51559(19) 0.0218(5) Uani d . . . 1 . .
C C44 0.8965(3) 0.56145(13) 0.49107(19) 0.0240(6) Uani d . . . 1 . .
C C45 0.9003(3) 0.52969(15) 0.4039(2) 0.0290(6) Uani d . . . 1 . .
C C46 0.7871(3) 0.49592(14) 0.3412(2) 0.0319(7) Uani d . . . 1 . .
H H46 0.787741 0.475416 0.280419 0.038 Uiso calc U . R 1 . .
C C47 0.6734(3) 0.49103(14) 0.3641(2) 0.0320(7) Uani d . . . 1 . .
C C48 0.6742(3) 0.52213(14) 0.4530(2) 0.0282(6) Uani d . . . 1 . .
H H48 0.598443 0.518418 0.471333 0.034 Uiso calc U . R 1 . .
C C49 1.0252(3) 0.53248(19) 0.3810(2) 0.0398(8) Uani d . . . 1 . .
H H49A 1.052544 0.576971 0.380947 0.06 Uiso calc U . R 1 . .
H H49B 1.007468 0.513481 0.312468 0.06 Uiso calc U . R 1 . .
H H49C 1.097066 0.508801 0.434739 0.06 Uiso calc U . R 1 . .
C C50 0.5513(4) 0.45413(17) 0.2938(3) 0.0456(8) Uani d . . . 1 . .
H H50A 0.495595 0.481564 0.236332 0.068 Uiso calc U . R 1 . .
H H50B 0.499375 0.440151 0.334225 0.068 Uiso calc U . R 1 . .
H H50C 0.580181 0.416863 0.265358 0.068 Uiso calc U . R 1 . .
C C51 0.7777(2) 0.59763(13) 0.60521(18) 0.0203(5) Uani d . . . 1 . .
H H51A 0.770108 0.643212 0.585545 0.024 Uiso calc U . R 1 . .
H H51B 0.696663 0.585817 0.617831 0.024 Uiso calc U . R 1 . .
C C52 0.9034(2) 0.52298(13) 0.74410(18) 0.0198(5) Uani d . . . 1 . .
H H52 0.886289 0.493155 0.684161 0.024 Uiso calc U . R 1 . .
C C53 0.7991(3) 0.50819(14) 0.7906(2) 0.0248(6) Uani d . . . 1 . .
H H53A 0.813561 0.536155 0.850485 0.037 Uiso calc U . R 1 . .
H H53B 0.80804 0.463663 0.813451 0.037 Uiso calc U . R 1 . .
H H53C 0.709038 0.515271 0.737562 0.037 Uiso calc U . R 1 . .
C C54 1.0428(3) 0.50809(13) 0.8245(2) 0.0231(6) Uani d . . . 1 . .
H H54A 1.055667 0.530547 0.890355 0.028 Uiso calc U . R 1 . .
H H54B 1.049541 0.461792 0.839081 0.028 Uiso calc U . R 1 . .
C C55 0.8979(2) 0.63861(13) 0.77855(19) 0.0191(5) Uani d . . . 1 . .
H H55A 0.954837 0.624172 0.849828 0.023 Uiso calc U . R 1 . .
H H55B 0.805763 0.644337 0.775743 0.023 Uiso calc U . R 1 . .
C C56 0.9494(2) 0.70170(13) 0.75804(18) 0.0172(5) Uani d . . . 1 . .
C C57 1.0840(2) 0.70937(13) 0.77287(18) 0.0193(5) Uani d . . . 1 . .
C C58 1.1353(2) 0.76894(13) 0.7663(2) 0.0211(5) Uani d . . . 1 . .
C C59 1.0493(2) 0.82131(13) 0.74164(18) 0.0202(5) Uani d . . . 1 . .
H H59 1.084388 0.86223 0.737533 0.024 Uiso calc U . R 1 . .
C C60 0.9137(2) 0.81560(13) 0.72287(18) 0.0190(5) Uani d . . . 1 . .
C C61 0.8663(2) 0.75525(13) 0.73166(18) 0.0182(5) Uani d . . . 1 . .
H H61 0.774176 0.750241 0.719288 0.022 Uiso calc U . R 1 . .
C C62 1.2812(3) 0.77618(15) 0.7841(2) 0.0313(7) Uani d . . . 1 . .
H H62A 1.336853 0.762739 0.855299 0.047 Uiso calc U . R 1 . .
H H62B 1.300028 0.820874 0.774535 0.047 Uiso calc U . R 1 . .
H H62C 1.30153 0.749646 0.733977 0.047 Uiso calc U . R 1 . .
C C63 0.8229(3) 0.87288(13) 0.6944(2) 0.0249(6) Uani d . . . 1 . .
H H63A 0.877069 0.911708 0.706185 0.037 Uiso calc U . R 1 . .
H H63B 0.769923 0.873898 0.737905 0.037 Uiso calc U . R 1 . .
H H63C 0.76277 0.870316 0.620697 0.037 Uiso calc U . R 1 . .
N N1 0.1474(2) 0.28517(11) 0.63953(15) 0.0192(4) Uani d . . . 1 . .
N N2 0.58339(19) 0.60383(10) 0.99341(15) 0.0159(4) Uani d . . . 1 . .
N N3 0.89678(19) 0.58873(10) 0.70266(15) 0.0175(4) Uani d . . . 1 . .
O O1 0.30492(17) 0.32333(9) 0.83709(13) 0.0223(4) Uani d . . . 1 . .
H H1 0.280178 0.32179 0.771859 0.033 Uiso calc U . R 1 . .
O O2 0.1268(2) 0.42730(10) 0.65703(17) 0.0363(5) Uani d . . . 1 . .
H H2 0.206679 0.415281 0.675609 0.054 Uiso calc U . R 1 . .
O O3 0.3605(2) 0.36848(9) 0.58315(15) 0.0283(4) Uani d . . . 1 . .
H H3 0.390367 0.393689 0.633922 0.042 Uiso calc U . R 1 . .
O O4 0.58642(17) 0.45003(9) 1.01017(15) 0.0241(4) Uani d . . . 1 . .
H H4A 0.539483 0.482073 1.009218 0.036 Uiso calc U . R 1 . .
O O5 0.36919(16) 0.52523(9) 0.97849(14) 0.0220(4) Uani d . . . 1 . .
H H5 0.309344 0.525689 0.917969 0.033 Uiso calc U . R 1 . .
O O6 0.50585(19) 0.54516(9) 0.81420(13) 0.0239(4) Uani d . . . 1 . .
H H6A 0.532004 0.550067 0.879098 0.036 Uiso calc U . R 1 . .
O O7 1.00675(18) 0.59556(11) 0.55114(14) 0.0285(4) Uani d . . . 1 . .
H H7 1.000799 0.605075 0.607977 0.043 Uiso calc U . R 1 . .
O O8 1.14724(17) 0.52637(10) 0.79097(14) 0.0249(4) Uani d . . . 1 . .
H H8 1.14581 0.502532 0.741941 0.037 Uiso calc U . R 1 . .
O O9 1.17353(17) 0.65964(9) 0.80129(15) 0.0244(4) Uani d . . . 1 . .
H H9 1.1332 0.625515 0.776675 0.037 Uiso calc U . R 1 . .
O O10 0.4117(2) 0.42653(10) 0.76558(16) 0.0323(5) Uani d . . D 1 . .
H H1O 0.432(4) 0.4064(18) 0.822(2) 0.049 Uiso d U . D 1 . .
H H2O 0.444(4) 0.4640(13) 0.781(3) 0.049 Uiso d U . D 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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 C2 . 1.395(4) ?
C1 C6 . 1.390(3) ?
C1 C9 . 1.509(3) ?
C2 C3 . 1.400(3) ?
C2 O1 . 1.369(3) ?
C3 C4 . 1.396(4) ?
C3 C7 . 1.503(4) ?
C4 H4 . 0.95 ?
C4 C5 . 1.394(4) ?
C5 C6 . 1.392(3) ?
C5 C8 . 1.510(4) ?
C6 H6 . 0.95 ?
C7 H7A . 0.98 ?
C7 H7B . 0.98 ?
C7 H7C . 0.98 ?
C8 H8A . 0.98 ?
C8 H8B . 0.98 ?
C8 H8C . 0.98 ?
C9 H9A . 0.99 ?
C9 H9B . 0.99 ?
C9 N1 . 1.476(3) ?
C10 H10 . 1.0 ?
C10 C11 . 1.530(4) ?
C10 C12 . 1.515(4) ?
C10 N1 . 1.491(3) ?
C11 H11A . 0.98 ?
C11 H11B . 0.98 ?
C11 H11C . 0.98 ?
C12 H12A . 0.99 ?
C12 H12B . 0.99 ?
C12 O2 . 1.434(4) ?
C13 H13A . 0.99 ?
C13 H13B . 0.99 ?
C13 C14 . 1.513(3) ?
C13 N1 . 1.486(3) ?
C14 C15 . 1.400(4) ?
C14 C19 . 1.386(4) ?
C15 C16 . 1.399(4) ?
C15 O3 . 1.378(3) ?
C16 C17 . 1.389(4) ?
C16 C20 . 1.509(4) ?
C17 H17 . 0.95 ?
C17 C18 . 1.390(4) ?
C18 C19 . 1.391(4) ?
C18 C21 . 1.505(4) ?
C19 H19 . 0.95 ?
C20 H20A . 0.98 ?
C20 H20B . 0.98 ?
C20 H20C . 0.98 ?
C21 H21A . 0.98 ?
C21 H21B . 0.98 ?
C21 H21C . 0.98 ?
C22 C23 . 1.395(4) ?
C22 C27 . 1.396(3) ?
C22 C30 . 1.514(3) ?
C23 C24 . 1.406(4) ?
C23 O4 . 1.370(3) ?
C24 C25 . 1.394(4) ?
C24 C28 . 1.507(4) ?
C25 H25 . 0.95 ?
C25 C26 . 1.385(4) ?
C26 C27 . 1.394(4) ?
C26 C29 . 1.516(3) ?
C27 H27 . 0.95 ?
C28 H28A . 0.98 ?
C28 H28B . 0.98 ?
C28 H28C . 0.98 ?
C29 H29A . 0.98 ?
C29 H29B . 0.98 ?
C29 H29C . 0.98 ?
C30 H30A . 0.99 ?
C30 H30B . 0.99 ?
C30 N2 . 1.477(3) ?
C31 H31 . 1.0 ?
C31 C32 . 1.519(4) ?
C31 C33 . 1.534(3) ?
C31 N2 . 1.487(3) ?
C32 H32A . 0.98 ?
C32 H32B . 0.98 ?
C32 H32C . 0.98 ?
C33 H33A . 0.99 ?
C33 H33B . 0.99 ?
C33 O5 . 1.423(3) ?
C34 H34A . 0.99 ?
C34 H34B . 0.99 ?
C34 C35 . 1.510(3) ?
C34 N2 . 1.481(3) ?
C35 C36 . 1.395(4) ?
C35 C40 . 1.384(4) ?
C36 C37 . 1.402(3) ?
C36 O6 . 1.369(3) ?
C37 C38 . 1.381(4) ?
C37 C41 . 1.509(4) ?
C38 H38 . 0.95 ?
C38 C39 . 1.391(4) ?
C39 C40 . 1.393(3) ?
C39 C42 . 1.506(4) ?
C40 H40 . 0.95 ?
C41 H41A . 0.98 ?
C41 H41B . 0.98 ?
C41 H41C . 0.98 ?
C42 H42A . 0.98 ?
C42 H42B . 0.98 ?
C42 H42C . 0.98 ?
C43 C44 . 1.398(4) ?
C43 C48 . 1.389(4) ?
C43 C51 . 1.510(4) ?
C44 C45 . 1.396(4) ?
C44 O7 . 1.365(3) ?
C45 C46 . 1.391(4) ?
C45 C49 . 1.504(4) ?
C46 H46 . 0.95 ?
C46 C47 . 1.388(5) ?
C47 C48 . 1.393(4) ?
C47 C50 . 1.518(4) ?
C48 H48 . 0.95 ?
C49 H49A . 0.98 ?
C49 H49B . 0.98 ?
C49 H49C . 0.98 ?
C50 H50A . 0.98 ?
C50 H50B . 0.98 ?
C50 H50C . 0.98 ?
C51 H51A . 0.99 ?
C51 H51B . 0.99 ?
C51 N3 . 1.476(3) ?
C52 H52 . 1.0 ?
C52 C53 . 1.531(3) ?
C52 C54 . 1.523(3) ?
C52 N3 . 1.487(3) ?
C53 H53A . 0.98 ?
C53 H53B . 0.98 ?
C53 H53C . 0.98 ?
C54 H54A . 0.99 ?
C54 H54B . 0.99 ?
C54 O8 . 1.430(3) ?
C55 H55A . 0.99 ?
C55 H55B . 0.99 ?
C55 C56 . 1.506(4) ?
C55 N3 . 1.482(3) ?
C56 C57 . 1.400(3) ?
C56 C61 . 1.397(4) ?
C57 C58 . 1.386(4) ?
C57 O9 . 1.374(3) ?
C58 C59 . 1.395(4) ?
C58 C62 . 1.508(3) ?
C59 H59 . 0.95 ?
C59 C60 . 1.392(3) ?
C60 C61 . 1.390(4) ?
C60 C63 . 1.506(4) ?
C61 H61 . 0.95 ?
C62 H62A . 0.98 ?
C62 H62B . 0.98 ?
C62 H62C . 0.98 ?
C63 H63A . 0.98 ?
C63 H63B . 0.98 ?
C63 H63C . 0.98 ?
O1 H1 . 0.84 ?
O2 H2 . 0.84 ?
O3 H3 . 0.84 ?
O4 H4A . 0.84 ?
O5 H5 . 0.84 ?
O6 H6A . 0.84 ?
O7 H7 . 0.84 ?
O8 H8 . 0.84 ?
O9 H9 . 0.84 ?
O10 H1O . 0.84(2) ?
O10 H2O . 0.86(2) ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C2 C1 C9 . . 119.3(2) ?
C6 C1 C2 . . 119.1(2) ?
C6 C1 C9 . . 121.6(2) ?
C1 C2 C3 . . 121.2(2) ?
O1 C2 C1 . . 120.4(2) ?
O1 C2 C3 . . 118.4(2) ?
C2 C3 C7 . . 119.6(2) ?
C4 C3 C2 . . 117.6(2) ?
C4 C3 C7 . . 122.8(2) ?
C3 C4 H4 . . 118.6 ?
C5 C4 C3 . . 122.7(2) ?
C5 C4 H4 . . 118.7 ?
C4 C5 C8 . . 122.0(2) ?
C6 C5 C4 . . 117.8(2) ?
C6 C5 C8 . . 120.2(2) ?
C1 C6 C5 . . 121.6(2) ?
C1 C6 H6 . . 119.2 ?
C5 C6 H6 . . 119.2 ?
C3 C7 H7A . . 109.5 ?
C3 C7 H7B . . 109.5 ?
C3 C7 H7C . . 109.5 ?
H7A C7 H7B . . 109.5 ?
H7A C7 H7C . . 109.5 ?
H7B C7 H7C . . 109.5 ?
C5 C8 H8A . . 109.5 ?
C5 C8 H8B . . 109.5 ?
C5 C8 H8C . . 109.5 ?
H8A C8 H8B . . 109.5 ?
H8A C8 H8C . . 109.5 ?
H8B C8 H8C . . 109.5 ?
C1 C9 H9A . . 109.2 ?
C1 C9 H9B . . 109.2 ?
H9A C9 H9B . . 107.9 ?
N1 C9 C1 . . 111.9(2) ?
N1 C9 H9A . . 109.2 ?
N1 C9 H9B . . 109.2 ?
C11 C10 H10 . . 106.8 ?
C12 C10 H10 . . 106.8 ?
C12 C10 C11 . . 110.3(2) ?
N1 C10 H10 . . 106.8 ?
N1 C10 C11 . . 114.1(2) ?
N1 C10 C12 . . 111.5(2) ?
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 ?
C10 C12 H12A . . 109.0 ?
C10 C12 H12B . . 109.0 ?
H12A C12 H12B . . 107.8 ?
O2 C12 C10 . . 113.0(2) ?
O2 C12 H12A . . 109.0 ?
O2 C12 H12B . . 109.0 ?
H13A C13 H13B . . 108.0 ?
C14 C13 H13A . . 109.4 ?
C14 C13 H13B . . 109.4 ?
N1 C13 H13A . . 109.4 ?
N1 C13 H13B . . 109.4 ?
N1 C13 C14 . . 111.4(2) ?
C15 C14 C13 . . 118.7(2) ?
C19 C14 C13 . . 122.9(2) ?
C19 C14 C15 . . 118.4(2) ?
C16 C15 C14 . . 121.2(3) ?
O3 C15 C14 . . 118.4(2) ?
O3 C15 C16 . . 120.3(2) ?
C15 C16 C20 . . 120.1(3) ?
C17 C16 C15 . . 118.0(3) ?
C17 C16 C20 . . 121.8(3) ?
C16 C17 H17 . . 118.8 ?
C16 C17 C18 . . 122.3(2) ?
C18 C17 H17 . . 118.8 ?
C17 C18 C19 . . 117.9(3) ?
C17 C18 C21 . . 120.2(3) ?
C19 C18 C21 . . 121.8(3) ?
C14 C19 C18 . . 122.0(3) ?
C14 C19 H19 . . 119.0 ?
C18 C19 H19 . . 119.0 ?
C16 C20 H20A . . 109.5 ?
C16 C20 H20B . . 109.5 ?
C16 C20 H20C . . 109.5 ?
H20A C20 H20B . . 109.5 ?
H20A C20 H20C . . 109.5 ?
H20B C20 H20C . . 109.5 ?
C18 C21 H21A . . 109.5 ?
C18 C21 H21B . . 109.5 ?
C18 C21 H21C . . 109.5 ?
H21A C21 H21B . . 109.5 ?
H21A C21 H21C . . 109.5 ?
H21B C21 H21C . . 109.5 ?
C23 C22 C27 . . 119.1(2) ?
C23 C22 C30 . . 121.2(2) ?
C27 C22 C30 . . 119.7(2) ?
C22 C23 C24 . . 120.5(2) ?
O4 C23 C22 . . 124.0(2) ?
O4 C23 C24 . . 115.5(2) ?
C23 C24 C28 . . 120.0(2) ?
C25 C24 C23 . . 118.3(2) ?
C25 C24 C28 . . 121.7(2) ?
C24 C25 H25 . . 118.7 ?
C26 C25 C24 . . 122.6(2) ?
C26 C25 H25 . . 118.7 ?
C25 C26 C27 . . 117.8(2) ?
C25 C26 C29 . . 121.9(2) ?
C27 C26 C29 . . 120.3(2) ?
C22 C27 H27 . . 119.1 ?
C26 C27 C22 . . 121.7(2) ?
C26 C27 H27 . . 119.1 ?
C24 C28 H28A . . 109.5 ?
C24 C28 H28B . . 109.5 ?
C24 C28 H28C . . 109.5 ?
H28A C28 H28B . . 109.5 ?
H28A C28 H28C . . 109.5 ?
H28B C28 H28C . . 109.5 ?
C26 C29 H29A . . 109.5 ?
C26 C29 H29B . . 109.5 ?
C26 C29 H29C . . 109.5 ?
H29A C29 H29B . . 109.5 ?
H29A C29 H29C . . 109.5 ?
H29B C29 H29C . . 109.5 ?
C22 C30 H30A . . 109.4 ?
C22 C30 H30B . . 109.4 ?
H30A C30 H30B . . 108.0 ?
N2 C30 C22 . . 111.06(19) ?
N2 C30 H30A . . 109.4 ?
N2 C30 H30B . . 109.4 ?
C32 C31 H31 . . 107.2 ?
C32 C31 C33 . . 109.2(2) ?
C33 C31 H31 . . 107.2 ?
N2 C31 H31 . . 107.2 ?
N2 C31 C32 . . 115.7(2) ?
N2 C31 C33 . . 110.0(2) ?
C31 C32 H32A . . 109.5 ?
C31 C32 H32B . . 109.5 ?
C31 C32 H32C . . 109.5 ?
H32A C32 H32B . . 109.5 ?
H32A C32 H32C . . 109.5 ?
H32B C32 H32C . . 109.5 ?
C31 C33 H33A . . 108.7 ?
C31 C33 H33B . . 108.7 ?
H33A C33 H33B . . 107.6 ?
O5 C33 C31 . . 114.2(2) ?
O5 C33 H33A . . 108.7 ?
O5 C33 H33B . . 108.7 ?
H34A C34 H34B . . 107.9 ?
C35 C34 H34A . . 109.2 ?
C35 C34 H34B . . 109.2 ?
N2 C34 H34A . . 109.2 ?
N2 C34 H34B . . 109.2 ?
N2 C34 C35 . . 111.98(19) ?
C36 C35 C34 . . 119.7(2) ?
C40 C35 C34 . . 121.6(2) ?
C40 C35 C36 . . 118.6(2) ?
C35 C36 C37 . . 121.3(2) ?
O6 C36 C35 . . 120.0(2) ?
O6 C36 C37 . . 118.7(2) ?
C36 C37 C41 . . 119.8(3) ?
C38 C37 C36 . . 117.7(2) ?
C38 C37 C41 . . 122.5(2) ?
C37 C38 H38 . . 118.6 ?
C37 C38 C39 . . 122.8(2) ?
C39 C38 H38 . . 118.6 ?
C38 C39 C40 . . 117.5(2) ?
C38 C39 C42 . . 121.2(2) ?
C40 C39 C42 . . 121.2(3) ?
C35 C40 C39 . . 122.0(2) ?
C35 C40 H40 . . 119.0 ?
C39 C40 H40 . . 119.0 ?
C37 C41 H41A . . 109.5 ?
C37 C41 H41B . . 109.5 ?
C37 C41 H41C . . 109.5 ?
H41A C41 H41B . . 109.5 ?
H41A C41 H41C . . 109.5 ?
H41B C41 H41C . . 109.5 ?
C39 C42 H42A . . 109.5 ?
C39 C42 H42B . . 109.5 ?
C39 C42 H42C . . 109.5 ?
H42A C42 H42B . . 109.5 ?
H42A C42 H42C . . 109.5 ?
H42B C42 H42C . . 109.5 ?
C44 C43 C51 . . 119.4(2) ?
C48 C43 C44 . . 119.0(2) ?
C48 C43 C51 . . 121.5(2) ?
C45 C44 C43 . . 120.8(3) ?
O7 C44 C43 . . 121.2(2) ?
O7 C44 C45 . . 118.0(2) ?
C44 C45 C49 . . 119.5(3) ?
C46 C45 C44 . . 118.2(3) ?
C46 C45 C49 . . 122.2(3) ?
C45 C46 H46 . . 118.7 ?
C47 C46 C45 . . 122.6(3) ?
C47 C46 H46 . . 118.7 ?
C46 C47 C48 . . 117.7(3) ?
C46 C47 C50 . . 121.2(3) ?
C48 C47 C50 . . 121.0(3) ?
C43 C48 C47 . . 121.7(3) ?
C43 C48 H48 . . 119.2 ?
C47 C48 H48 . . 119.2 ?
C45 C49 H49A . . 109.5 ?
C45 C49 H49B . . 109.5 ?
C45 C49 H49C . . 109.5 ?
H49A C49 H49B . . 109.5 ?
H49A C49 H49C . . 109.5 ?
H49B C49 H49C . . 109.5 ?
C47 C50 H50A . . 109.5 ?
C47 C50 H50B . . 109.5 ?
C47 C50 H50C . . 109.5 ?
H50A C50 H50B . . 109.5 ?
H50A C50 H50C . . 109.5 ?
H50B C50 H50C . . 109.5 ?
C43 C51 H51A . . 109.0 ?
C43 C51 H51B . . 109.0 ?
H51A C51 H51B . . 107.8 ?
N3 C51 C43 . . 112.9(2) ?
N3 C51 H51A . . 109.0 ?
N3 C51 H51B . . 109.0 ?
C53 C52 H52 . . 107.1 ?
C54 C52 H52 . . 107.1 ?
C54 C52 C53 . . 109.4(2) ?
N3 C52 H52 . . 107.1 ?
N3 C52 C53 . . 114.7(2) ?
N3 C52 C54 . . 111.1(2) ?
C52 C53 H53A . . 109.5 ?
C52 C53 H53B . . 109.5 ?
C52 C53 H53C . . 109.5 ?
H53A C53 H53B . . 109.5 ?
H53A C53 H53C . . 109.5 ?
H53B C53 H53C . . 109.5 ?
C52 C54 H54A . . 109.0 ?
C52 C54 H54B . . 109.0 ?
H54A C54 H54B . . 107.8 ?
O8 C54 C52 . . 113.0(2) ?
O8 C54 H54A . . 109.0 ?
O8 C54 H54B . . 109.0 ?
H55A C55 H55B . . 107.8 ?
C56 C55 H55A . . 109.0 ?
C56 C55 H55B . . 109.0 ?
N3 C55 H55A . . 109.0 ?
N3 C55 H55B . . 109.0 ?
N3 C55 C56 . . 112.9(2) ?
C57 C56 C55 . . 120.8(2) ?
C61 C56 C55 . . 120.7(2) ?
C61 C56 C57 . . 118.3(2) ?
C58 C57 C56 . . 121.0(2) ?
O9 C57 C56 . . 122.2(2) ?
O9 C57 C58 . . 116.7(2) ?
C57 C58 C59 . . 118.8(2) ?
C57 C58 C62 . . 120.0(2) ?
C59 C58 C62 . . 121.2(2) ?
C58 C59 H59 . . 118.9 ?
C60 C59 C58 . . 122.2(2) ?
C60 C59 H59 . . 118.9 ?
C59 C60 C63 . . 120.9(2) ?
C61 C60 C59 . . 117.4(2) ?
C61 C60 C63 . . 121.7(2) ?
C56 C61 H61 . . 118.8 ?
C60 C61 C56 . . 122.4(2) ?
C60 C61 H61 . . 118.8 ?
C58 C62 H62A . . 109.5 ?
C58 C62 H62B . . 109.5 ?
C58 C62 H62C . . 109.5 ?
H62A C62 H62B . . 109.5 ?
H62A C62 H62C . . 109.5 ?
H62B C62 H62C . . 109.5 ?
C60 C63 H63A . . 109.5 ?
C60 C63 H63B . . 109.5 ?
C60 C63 H63C . . 109.5 ?
H63A C63 H63B . . 109.5 ?
H63A C63 H63C . . 109.5 ?
H63B C63 H63C . . 109.5 ?
C9 N1 C10 . . 112.1(2) ?
C9 N1 C13 . . 109.4(2) ?
C13 N1 C10 . . 114.04(19) ?
C30 N2 C31 . . 115.20(18) ?
C30 N2 C34 . . 111.19(18) ?
C34 N2 C31 . . 111.81(19) ?
C51 N3 C52 . . 111.51(19) ?
C51 N3 C55 . . 109.09(19) ?
C55 N3 C52 . . 113.28(19) ?
C2 O1 H1 . . 109.5 ?
C12 O2 H2 . . 109.5 ?
C15 O3 H3 . . 109.5 ?
C23 O4 H4A . . 109.5 ?
C33 O5 H5 . . 109.5 ?
C36 O6 H6A . . 109.5 ?
C44 O7 H7 . . 109.5 ?
C54 O8 H8 . . 109.5 ?
C57 O9 H9 . . 109.5 ?
H1O O10 H2O . . 107.(4) ?

_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_SND432_2_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2118220'
loop_
_audit_author_name
_audit_author_address
'Pabitra Baran Chatterjee'
;Central Salt and Marine Chemicals Research Institute, Bhavnagar
India
;
_audit_update_record             
;
2022-06-15 deposited with the CCDC.	2022-07-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C26 H28 N O4 V, C2 H3 N '
_chemical_formula_sum            'C28 H31 N2 O4 V'
_chemical_formula_weight         510.49

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'
V V 0.3005 0.5294 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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'

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

_cell_length_a                   6.9728(5)
_cell_length_b                   16.9243(13)
_cell_length_c                   21.2573(15)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2508.6(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9236
_cell_measurement_theta_min      2.26
_cell_measurement_theta_max      31.93

_exptl_crystal_description       rectangular
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.352
_exptl_crystal_F_000             1072
_exptl_transmission_factor_min   0.3586
_exptl_transmission_factor_max   0.7463
_exptl_crystal_size_max          0.930
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    0.432
_shelx_estimated_absorpt_T_min   0.689
_shelx_estimated_absorpt_T_max   0.975
_exptl_absorpt_correction_type   'MULTI SCAN'
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'MICRO FOCUS TUBE'
_diffrn_measurement_device_type  'Bruker D8 Quest'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            30519
_diffrn_reflns_av_unetI/netI     0.1112
_diffrn_reflns_av_R_equivalents  0.1105
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         2.263
_diffrn_reflns_theta_max         32.088
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             8730
_reflns_number_gt                6780
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.777
_reflns_Friedel_fraction_max     0.989
_reflns_Friedel_fraction_full    0.999

_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 APEX4'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_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)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 2184 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.07(2)
_chemical_absolute_configuration rm
_refine_ls_number_reflns         8730
_refine_ls_number_parameters     321
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0877
_refine_ls_R_factor_gt           0.0616
_refine_ls_wR_factor_ref         0.1684
_refine_ls_wR_factor_gt          0.1505
_refine_ls_goodness_of_fit_ref   0.931
_refine_ls_restrained_S_all      0.931
_refine_ls_shift/su_max          0.001
_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
V001 V 0.61757(7) 0.49880(4) 0.53468(2) 0.01491(13) Uani 1 1 d . . . . .
O1 O 0.7402(4) 0.40528(15) 0.52409(12) 0.0194(5) Uani 1 1 d . . . . .
N1 N 0.5940(4) 0.49554(18) 0.42170(12) 0.0139(5) Uani 1 1 d . . . . .
C1 C 0.8346(5) 0.3684(2) 0.47673(16) 0.0166(6) Uani 1 1 d . . . . .
N2 N 0.9499(6) 0.6585(4) 0.7331(2) 0.0586(15) Uani 1 1 d . . . . .
C2 C 1.0090(5) 0.3311(2) 0.49148(16) 0.0178(6) Uani 1 1 d . . . . .
O2 O 0.7654(3) 0.58362(15) 0.51880(11) 0.0165(5) Uani 1 1 d . . . . .
C3 C 1.1005(5) 0.2895(2) 0.44382(15) 0.0180(6) Uani 1 1 d . . . . .
H3 H 1.217853 0.263455 0.453139 0.022 Uiso 1 1 calc R U . . .
O3 O 0.3632(3) 0.50869(16) 0.52178(11) 0.0197(5) Uani 1 1 d . . . . .
O4 O 0.6121(3) 0.50049(17) 0.61007(10) 0.0209(5) Uani 1 1 d . . . . .
C4 C 1.0271(5) 0.2842(2) 0.38252(16) 0.0189(7) Uani 1 1 d . . . . .
C5 C 0.8580(5) 0.3245(2) 0.36879(16) 0.0169(6) Uani 1 1 d . . . . .
H5 H 0.808114 0.323085 0.327215 0.020 Uiso 1 1 calc R U . . .
C6 C 0.7601(5) 0.3673(2) 0.41545(16) 0.0159(6) Uani 1 1 d . . . . .
C7 C 0.5784(5) 0.4113(2) 0.40121(16) 0.0160(6) Uani 1 1 d . . . . .
H7A H 0.552549 0.409226 0.355440 0.019 Uiso 1 1 calc R U . . .
H7AB H 0.469690 0.385802 0.423242 0.019 Uiso 1 1 calc R U . . .
C9 C 0.7998(4) 0.6162(2) 0.40903(15) 0.0135(6) Uani 1 1 d . . . . .
C8 C 0.7583(5) 0.5328(2) 0.38875(14) 0.0150(6) Uani 1 1 d . . . . .
H8A H 0.732148 0.532642 0.342980 0.018 Uiso 1 1 calc R U . . .
H8AB H 0.874232 0.500300 0.396034 0.018 Uiso 1 1 calc R U . . .
C10 C 0.8468(5) 0.6731(2) 0.36418(15) 0.0165(7) Uani 1 1 d . . . . .
H10 H 0.846089 0.658902 0.320936 0.020 Uiso 1 1 calc R U . . .
C11 C 0.8950(5) 0.7505(2) 0.38116(15) 0.0160(6) Uani 1 1 d . . . . .
C12 C 0.8910(5) 0.7700(2) 0.44507(15) 0.0158(6) Uani 1 1 d . . . . .
H12 H 0.918096 0.822931 0.457136 0.019 Uiso 1 1 calc R U . . .
C13 C 0.8489(5) 0.7148(2) 0.49176(14) 0.0149(6) Uani 1 1 d . . . . .
C14 C 0.8034(4) 0.6376(2) 0.47257(16) 0.0144(6) Uani 1 1 d . . . . .
C22 C 0.2712(5) 0.5133(2) 0.46226(15) 0.0199(7) Uani 1 1 d . . . . .
H22A H 0.161844 0.550472 0.464601 0.024 Uiso 1 1 calc R U . . .
H22B H 0.220944 0.460635 0.450382 0.024 Uiso 1 1 calc R U . . .
C23 C 0.9567(5) 0.8093(2) 0.33217(15) 0.0207(7) Uani 1 1 d . . . . .
H23A H 1.072797 0.790129 0.311139 0.031 Uiso 1 1 calc R U . . .
H23B H 0.983440 0.860186 0.352339 0.031 Uiso 1 1 calc R U . . .
H23C H 0.854097 0.815896 0.301112 0.031 Uiso 1 1 calc R U . . .
C24 C 0.8567(5) 0.7374(2) 0.56019(15) 0.0171(6) Uani 1 1 d . . . . .
H24A H 0.990472 0.745667 0.572700 0.026 Uiso 1 1 calc R U . . .
H24B H 0.800904 0.694906 0.585653 0.026 Uiso 1 1 calc R U . . .
H24C H 0.783876 0.786178 0.566786 0.026 Uiso 1 1 calc R U . . .
C25 C 1.1339(6) 0.2374(2) 0.33348(17) 0.0241(7) Uani 1 1 d . . . . .
H25A H 1.052912 0.230977 0.296155 0.036 Uiso 1 1 calc R U . . .
H25B H 1.166734 0.185279 0.350469 0.036 Uiso 1 1 calc R U . . .
H25C H 1.251698 0.265453 0.321894 0.036 Uiso 1 1 calc R U . . .
C26 C 1.0921(5) 0.3380(2) 0.55638(16) 0.0225(7) Uani 1 1 d . . . . .
H26A H 1.214477 0.309624 0.558176 0.034 Uiso 1 1 calc R U . . .
H26B H 1.002829 0.315165 0.586958 0.034 Uiso 1 1 calc R U . . .
H26C H 1.113398 0.393891 0.566377 0.034 Uiso 1 1 calc R U . . .
C27 C 1.0459(7) 0.5592(3) 0.6449(2) 0.0440(12) Uani 1 1 d . . . . .
H27A H 0.994581 0.578044 0.604648 0.066 Uiso 1 1 calc R U . . .
H27B H 0.994047 0.506639 0.654000 0.066 Uiso 1 1 calc R U . . .
H27C H 1.186057 0.556342 0.642388 0.066 Uiso 1 1 calc R U . . .
C28 C 0.9910(6) 0.6135(4) 0.6946(2) 0.0439(13) Uani 1 1 d . . . . .
C21 C 0.3643(5) 0.6141(2) 0.31097(15) 0.0188(6) Uani 1 1 d . . . . .
H21 H 0.447458 0.653961 0.326674 0.023 Uiso 1 1 calc R U . . .
C20 C 0.2780(6) 0.6237(3) 0.25235(16) 0.0246(8) Uani 1 1 d . . . . .
H20 H 0.302869 0.669649 0.228069 0.029 Uiso 1 1 calc R U . . .
C19 C 0.1544(6) 0.5651(3) 0.22937(18) 0.0276(9) Uani 1 1 d . . . . .
H19 H 0.094498 0.571384 0.189535 0.033 Uiso 1 1 calc R U . . .
C18 C 0.1203(5) 0.4990(3) 0.26457(17) 0.0255(7) Uani 1 1 d . . . . .
H18 H 0.035705 0.459570 0.248965 0.031 Uiso 1 1 calc R U . . .
C17 C 0.2077(5) 0.4883(2) 0.32299(16) 0.0204(7) Uani 1 1 d . . . . .
H17 H 0.184131 0.441574 0.346495 0.024 Uiso 1 1 calc R U . . .
C16 C 0.3296(4) 0.5464(2) 0.34688(16) 0.0174(7) Uani 1 1 d . . . . .
C15 C 0.4140(4) 0.5416(2) 0.41279(15) 0.0151(6) Uani 1 1 d . . . . .
H15 H 0.446514 0.597169 0.424648 0.018 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
V001 O4 1.603(2) . ?
V001 O2 1.799(3) . ?
V001 O3 1.802(2) . ?
V001 O1 1.813(3) . ?
V001 N1 2.408(3) . ?
O1 C1 1.355(4) . ?
N1 C8 1.484(4) . ?
N1 C15 1.489(4) . ?
N1 C7 1.494(4) . ?
C1 C6 1.403(5) . ?
C1 C2 1.406(5) . ?
N2 C28 1.154(7) . ?
C2 C3 1.389(5) . ?
C2 C26 1.501(5) . ?
O2 C14 1.368(4) . ?
C3 C4 1.403(5) . ?
O3 C22 1.421(4) . ?
C4 C5 1.394(5) . ?
C4 C25 1.506(5) . ?
C5 C6 1.405(5) . ?
C6 C7 1.501(5) . ?
C9 C10 1.394(5) . ?
C9 C14 1.399(4) . ?
C9 C8 1.503(5) . ?
C10 C11 1.400(5) . ?
C11 C12 1.399(4) . ?
C11 C23 1.503(5) . ?
C12 C13 1.395(5) . ?
C13 C14 1.405(5) . ?
C13 C24 1.505(4) . ?
C22 C15 1.526(5) . ?
C27 C28 1.452(8) . ?
C21 C20 1.393(5) . ?
C21 C16 1.399(5) . ?
C20 C19 1.401(6) . ?
C19 C18 1.368(6) . ?
C18 C17 1.395(5) . ?
C17 C16 1.395(5) . ?
C16 C15 1.522(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
O4 V001 O2 100.78(13) . . ?
O4 V001 O3 97.29(12) . . ?
O2 V001 O3 117.46(12) . . ?
O4 V001 O1 98.69(13) . . ?
O2 V001 O1 113.76(12) . . ?
O3 V001 O1 121.76(12) . . ?
O4 V001 N1 174.70(11) . . ?
O2 V001 N1 82.55(10) . . ?
O3 V001 N1 77.47(9) . . ?
O1 V001 N1 83.59(11) . . ?
C1 O1 V001 136.4(2) . . ?
C8 N1 C15 111.6(3) . . ?
C8 N1 C7 108.9(2) . . ?
C15 N1 C7 113.6(2) . . ?
C8 N1 V001 114.10(18) . . ?
C15 N1 V001 99.93(18) . . ?
C7 N1 V001 108.52(19) . . ?
O1 C1 C6 121.1(3) . . ?
O1 C1 C2 117.5(3) . . ?
C6 C1 C2 121.5(3) . . ?
C3 C2 C1 117.5(3) . . ?
C3 C2 C26 122.2(3) . . ?
C1 C2 C26 120.3(3) . . ?
C14 O2 V001 141.1(2) . . ?
C2 C3 C4 122.8(3) . . ?
C22 O3 V001 125.8(2) . . ?
C5 C4 C3 118.2(3) . . ?
C5 C4 C25 122.1(3) . . ?
C3 C4 C25 119.7(3) . . ?
C4 C5 C6 121.1(3) . . ?
C1 C6 C5 118.8(3) . . ?
C1 C6 C7 119.6(3) . . ?
C5 C6 C7 121.6(3) . . ?
N1 C7 C6 110.7(3) . . ?
C10 C9 C14 118.5(3) . . ?
C10 C9 C8 119.8(3) . . ?
C14 C9 C8 121.5(3) . . ?
N1 C8 C9 114.3(3) . . ?
C9 C10 C11 121.8(3) . . ?
C12 C11 C10 117.8(3) . . ?
C12 C11 C23 121.5(3) . . ?
C10 C11 C23 120.6(3) . . ?
C13 C12 C11 122.5(3) . . ?
C12 C13 C14 117.7(3) . . ?
C12 C13 C24 120.7(3) . . ?
C14 C13 C24 121.7(3) . . ?
O2 C14 C9 121.2(3) . . ?
O2 C14 C13 117.1(3) . . ?
C9 C14 C13 121.7(3) . . ?
O3 C22 C15 109.6(3) . . ?
N2 C28 C27 178.0(6) . . ?
C20 C21 C16 120.6(3) . . ?
C21 C20 C19 119.7(4) . . ?
C18 C19 C20 119.7(4) . . ?
C19 C18 C17 121.1(4) . . ?
C18 C17 C16 120.0(4) . . ?
C17 C16 C21 119.0(3) . . ?
C17 C16 C15 122.2(3) . . ?
C21 C16 C15 118.6(3) . . ?
N1 C15 C16 118.1(3) . . ?
N1 C15 C22 107.3(3) . . ?
C16 C15 C22 113.5(3) . . ?

_refine_diff_density_max         0.985
_refine_diff_density_min         -0.854
_refine_diff_density_rms         0.087



# start Validation Reply Form
_vrf_PLAT987_SND432_2_0m_a       
;
PROBLEM: The Flack x is >> 0 -  Do a BASF/TWIN Refinement     Please Check 
RESPONSE: We have crosschecked twinnig refinment and found no twinnig.
Since, we have used (S)-(+)-2-phenylglycinol as the starting primary amine, 
we presume that the absolute configuration of the compound should be (S) 
although Flack value is greater than 0.  
;
# end Validation Reply Form
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_snd394REPEAT_0ma_a
_database_code_depnum_ccdc_archive 'CCDC 2179407'
loop_
_audit_author_name
_audit_author_address
'Pabitra B. Chatterjee'
;CSIR CSMCRI
India
;
_audit_update_record             
;
2022-07-06 deposited with the CCDC.	2022-07-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C22 H28 N O4 V'
_chemical_formula_sum            'C22 H28 N O4 V'
_chemical_formula_weight         421.39

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'
V V 0.3005 0.5294 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_H-M_alt        'C 2'
_space_group_name_Hall           'C 2y'

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

_cell_length_a                   20.070(2)
_cell_length_b                   8.2000(8)
_cell_length_c                   15.4395(16)
_cell_angle_alpha                90
_cell_angle_beta                 123.721(6)
_cell_angle_gamma                90
_cell_volume                     2113.4(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    295(2)
_cell_measurement_reflns_used    9935
_cell_measurement_theta_min      2.44
_cell_measurement_theta_max      27.25

_exptl_crystal_description       plate
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.324
_exptl_crystal_F_000             888
_exptl_transmission_factor_min   0.6865
_exptl_transmission_factor_max   0.7461
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.04
_exptl_absorpt_coefficient_mu    0.496
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   'MULTI SCAN'
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      295(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'MICRO FOCUS TUBE'
_diffrn_measurement_device_type  'Bruker D8 Quest'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            45705
_diffrn_reflns_av_unetI/netI     0.0494
_diffrn_reflns_av_R_equivalents  0.1054
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.440
_diffrn_reflns_theta_max         27.250
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             4745
_reflns_number_gt                3861
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.870
_reflns_Friedel_fraction_max     1.000
_reflns_Friedel_fraction_full    1.000

_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 APEX4'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_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)+(0.0412P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 1485 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.017(8)
_chemical_absolute_configuration rm
_refine_ls_number_reflns         4745
_refine_ls_number_parameters     258
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0451
_refine_ls_R_factor_gt           0.0324
_refine_ls_wR_factor_ref         0.0810
_refine_ls_wR_factor_gt          0.0755
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_restrained_S_all      1.031
_refine_ls_shift/su_max          0.001
_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
V1 V 0.64513(3) 0.33234(7) 0.78758(3) 0.04316(15) Uani 1 1 d . . . . .
O1 O 0.55607(12) 0.3803(2) 0.66425(14) 0.0477(6) Uani 1 1 d . . . . .
O2 O 0.73799(12) 0.3584(3) 0.79733(16) 0.0498(6) Uani 1 1 d . . . . .
O3 O 0.64545(13) 0.3595(3) 0.90286(15) 0.0545(6) Uani 1 1 d . . . . .
O4 O 0.64198(16) 0.1374(3) 0.7844(2) 0.0653(8) Uani 1 1 d . . . . .
N1 N 0.65113(13) 0.6237(3) 0.80860(15) 0.0316(5) Uani 1 1 d . . . . .
C1 C 0.49994(18) 0.5011(4) 0.61633(19) 0.0392(7) Uani 1 1 d . . . . .
C9 C 0.78257(17) 0.6369(4) 0.8246(2) 0.0369(6) Uani 1 1 d . . . . .
C12 C 0.8801(2) 0.5544(5) 0.7571(2) 0.0530(9) Uani 1 1 d . . . . .
H12 H 0.912914 0.527366 0.734255 0.064 Uiso 1 1 calc R U . . .
C10 C 0.83181(19) 0.7519(4) 0.8221(2) 0.0460(7) Uani 1 1 d . . . . .
H10 H 0.831190 0.858377 0.842381 0.055 Uiso 1 1 calc R U . . .
C11 C 0.8822(2) 0.7121(5) 0.7901(3) 0.0521(9) Uani 1 1 d . . . . .
C15 C 0.61237(17) 0.6465(4) 0.86648(19) 0.0381(7) Uani 1 1 d . . . . .
H15 H 0.555076 0.625265 0.817109 0.046 Uiso 1 1 calc R U . . .
C14 C 0.78237(16) 0.4788(4) 0.7919(2) 0.0399(7) Uani 1 1 d . . . . .
C13 C 0.8311(2) 0.4349(5) 0.7565(2) 0.0453(8) Uani 1 1 d . . . . .
C16 C 0.6449(2) 0.5094(5) 0.9468(2) 0.0531(9) Uani 1 1 d . . . . .
H16A H 0.699030 0.535996 1.003850 0.064 Uiso 1 1 calc R U . . .
H16B H 0.612107 0.499652 0.974648 0.064 Uiso 1 1 calc R U . . .
C17 C 0.61950(18) 0.8146(5) 0.9129(2) 0.0495(8) Uani 1 1 d . . . . .
H17A H 0.604051 0.896554 0.859652 0.059 Uiso 1 1 calc R U . . .
H17B H 0.674997 0.833952 0.968455 0.059 Uiso 1 1 calc R U . . .
C19 C 0.3992(2) 0.2769(5) 0.5221(3) 0.0682(12) Uani 1 1 d . . . . .
H19A H 0.342791 0.266794 0.470464 0.102 Uiso 1 1 calc R U . . .
H19B H 0.412375 0.221365 0.584454 0.102 Uiso 1 1 calc R U . . .
H19C H 0.428591 0.229273 0.496233 0.102 Uiso 1 1 calc R U . . .
C18 C 0.5674(2) 0.8332(7) 0.9560(2) 0.0695(10) Uani 1 1 d . . . . .
H18A H 0.570148 0.943730 0.978270 0.104 Uiso 1 1 calc R U . . .
H18B H 0.586407 0.761015 1.014163 0.104 Uiso 1 1 calc R U . . .
H18C H 0.512920 0.806551 0.902721 0.104 Uiso 1 1 calc R U . . .
C20 C 0.3176(2) 0.8688(5) 0.4654(3) 0.0721(13) Uani 1 1 d . . . . .
H20A H 0.327485 0.935567 0.422666 0.108 Uiso 1 1 calc R U . . .
H20B H 0.318468 0.935313 0.517226 0.108 Uiso 1 1 calc R U . . .
H20C H 0.266072 0.817695 0.422862 0.108 Uiso 1 1 calc R U . . .
C21 C 0.9378(3) 0.8388(7) 0.7918(4) 0.0863(13) Uani 1 1 d . . . . .
H21A H 0.957290 0.908744 0.851069 0.129 Uiso 1 1 calc R U . . .
H21B H 0.909214 0.902526 0.729215 0.129 Uiso 1 1 calc R U . . .
H21C H 0.982195 0.785323 0.796323 0.129 Uiso 1 1 calc R U . . .
C2 C 0.4209(2) 0.4547(4) 0.5458(2) 0.0449(8) Uani 1 1 d . . . . .
C3 C 0.3635(2) 0.5766(5) 0.4990(2) 0.0489(9) Uani 1 1 d . . . . .
H3 H 0.310251 0.546669 0.452422 0.059 Uiso 1 1 calc R U . . .
C4 C 0.38163(19) 0.7393(5) 0.5183(2) 0.0454(7) Uani 1 1 d . . . . .
C5 C 0.46196(18) 0.7820(4) 0.58765(19) 0.0394(7) Uani 1 1 d . . . . .
H5 H 0.475613 0.891795 0.600998 0.047 Uiso 1 1 calc R U . . .
C6 C 0.52182(17) 0.6657(4) 0.63714(18) 0.0344(6) Uani 1 1 d . . . . .
C7 C 0.60821(17) 0.7124(4) 0.70714(19) 0.0351(6) Uani 1 1 d . . . . .
H7A H 0.634769 0.690337 0.671660 0.042 Uiso 1 1 calc R U . . .
H7B H 0.611791 0.828686 0.720521 0.042 Uiso 1 1 calc R U . . .
C22 C 0.8323(2) 0.2628(5) 0.7262(3) 0.0624(11) Uani 1 1 d . . . . .
H22A H 0.779832 0.232755 0.668525 0.094 Uiso 1 1 calc R U . . .
H22B H 0.848011 0.192133 0.784136 0.094 Uiso 1 1 calc R U . . .
H22C H 0.869840 0.252645 0.706509 0.094 Uiso 1 1 calc R U . . .
C8 C 0.73546(16) 0.6790(4) 0.8707(2) 0.0388(7) Uani 1 1 d . . . . .
H8A H 0.761937 0.630967 0.939551 0.047 Uiso 1 1 calc R U . . .
H8B H 0.736268 0.796459 0.878814 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
V1 O4 1.599(3) . ?
V1 O1 1.788(2) . ?
V1 O3 1.790(2) . ?
V1 O2 1.797(2) . ?
V1 N1 2.405(3) . ?
O1 C1 1.368(4) . ?
O2 C14 1.363(4) . ?
O3 C16 1.406(5) . ?
N1 C8 1.479(4) . ?
N1 C15 1.487(3) . ?
N1 C7 1.492(3) . ?
C1 C2 1.389(4) . ?
C1 C6 1.401(4) . ?
C9 C10 1.382(4) . ?
C9 C14 1.390(5) . ?
C9 C8 1.505(4) . ?
C12 C11 1.382(6) . ?
C12 C13 1.384(5) . ?
C12 H12 0.9300 . ?
C10 C11 1.390(5) . ?
C10 H10 0.9300 . ?
C11 C21 1.513(6) . ?
C15 C17 1.523(5) . ?
C15 C16 1.526(4) . ?
C15 H15 0.9800 . ?
C14 C13 1.407(4) . ?
C13 C22 1.491(5) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 C18 1.527(4) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C19 C2 1.508(5) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C20 C4 1.510(5) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C2 C3 1.387(5) . ?
C3 C4 1.371(5) . ?
C3 H3 0.9300 . ?
C4 C5 1.397(4) . ?
C5 C6 1.385(4) . ?
C5 H5 0.9300 . ?
C6 C7 1.497(4) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?

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
O4 V1 O1 100.82(11) . . ?
O4 V1 O3 97.66(13) . . ?
O1 V1 O3 118.76(11) . . ?
O4 V1 O2 98.21(13) . . ?
O1 V1 O2 116.12(10) . . ?
O3 V1 O2 118.08(10) . . ?
O4 V1 N1 174.34(11) . . ?
O1 V1 N1 82.57(8) . . ?
O3 V1 N1 76.71(10) . . ?
O2 V1 N1 84.18(10) . . ?
C1 O1 V1 140.48(18) . . ?
C14 O2 V1 139.8(2) . . ?
C16 O3 V1 126.2(2) . . ?
C8 N1 C15 111.4(2) . . ?
C8 N1 C7 108.5(2) . . ?
C15 N1 C7 112.3(2) . . ?
C8 N1 V1 110.22(19) . . ?
C15 N1 V1 101.66(17) . . ?
C7 N1 V1 112.70(17) . . ?
O1 C1 C2 117.7(3) . . ?
O1 C1 C6 121.0(3) . . ?
C2 C1 C6 121.3(3) . . ?
C10 C9 C14 119.0(3) . . ?
C10 C9 C8 120.2(3) . . ?
C14 C9 C8 120.6(3) . . ?
C11 C12 C13 122.8(3) . . ?
C11 C12 H12 118.6 . . ?
C13 C12 H12 118.6 . . ?
C9 C10 C11 121.6(3) . . ?
C9 C10 H10 119.2 . . ?
C11 C10 H10 119.2 . . ?
C12 C11 C10 118.1(3) . . ?
C12 C11 C21 121.4(4) . . ?
C10 C11 C21 120.5(4) . . ?
N1 C15 C17 116.9(3) . . ?
N1 C15 C16 105.3(3) . . ?
C17 C15 C16 113.5(2) . . ?
N1 C15 H15 106.8 . . ?
C17 C15 H15 106.8 . . ?
C16 C15 H15 106.8 . . ?
O2 C14 C9 121.6(3) . . ?
O2 C14 C13 117.2(3) . . ?
C9 C14 C13 121.1(3) . . ?
C12 C13 C14 117.5(3) . . ?
C12 C13 C22 122.5(3) . . ?
C14 C13 C22 120.0(3) . . ?
O3 C16 C15 111.5(2) . . ?
O3 C16 H16A 109.3 . . ?
C15 C16 H16A 109.3 . . ?
O3 C16 H16B 109.3 . . ?
C15 C16 H16B 109.3 . . ?
H16A C16 H16B 108.0 . . ?
C15 C17 C18 112.8(3) . . ?
C15 C17 H17A 109.0 . . ?
C18 C17 H17A 109.0 . . ?
C15 C17 H17B 109.0 . . ?
C18 C17 H17B 109.0 . . ?
H17A C17 H17B 107.8 . . ?
C2 C19 H19A 109.5 . . ?
C2 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C2 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C4 C20 H20A 109.5 . . ?
C4 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C4 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C11 C21 H21A 109.5 . . ?
C11 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C11 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C3 C2 C1 117.9(3) . . ?
C3 C2 C19 121.7(3) . . ?
C1 C2 C19 120.3(3) . . ?
C4 C3 C2 122.9(3) . . ?
C4 C3 H3 118.5 . . ?
C2 C3 H3 118.5 . . ?
C3 C4 C5 117.7(3) . . ?
C3 C4 C20 121.5(3) . . ?
C5 C4 C20 120.8(3) . . ?
C6 C5 C4 121.9(3) . . ?
C6 C5 H5 119.0 . . ?
C4 C5 H5 119.0 . . ?
C5 C6 C1 118.1(3) . . ?
C5 C6 C7 121.7(3) . . ?
C1 C6 C7 120.1(3) . . ?
N1 C7 C6 113.3(2) . . ?
N1 C7 H7A 108.9 . . ?
C6 C7 H7A 108.9 . . ?
N1 C7 H7B 108.9 . . ?
C6 C7 H7B 108.9 . . ?
H7A C7 H7B 107.7 . . ?
C13 C22 H22A 109.5 . . ?
C13 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C13 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N1 C8 C9 114.6(2) . . ?
N1 C8 H8A 108.6 . . ?
C9 C8 H8A 108.6 . . ?
N1 C8 H8B 108.6 . . ?
C9 C8 H8B 108.6 . . ?
H8A C8 H8B 107.6 . . ?

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
O4 V1 O1 C1 152.7(3) . . . . ?
O3 V1 O1 C1 47.6(4) . . . . ?
O2 V1 O1 C1 -102.5(3) . . . . ?
N1 V1 O1 C1 -22.7(3) . . . . ?
O4 V1 O2 C14 169.8(3) . . . . ?
O1 V1 O2 C14 63.4(3) . . . . ?
O3 V1 O2 C14 -87.0(3) . . . . ?
N1 V1 O2 C14 -15.4(3) . . . . ?
O4 V1 O3 C16 -177.6(3) . . . . ?
O1 V1 O3 C16 -70.7(3) . . . . ?
O2 V1 O3 C16 78.8(3) . . . . ?
N1 V1 O3 C16 3.0(2) . . . . ?
V1 O1 C1 C2 -142.6(3) . . . . ?
V1 O1 C1 C6 38.0(5) . . . . ?
C14 C9 C10 C11 -1.5(4) . . . . ?
C8 C9 C10 C11 173.3(3) . . . . ?
C13 C12 C11 C10 -1.2(5) . . . . ?
C13 C12 C11 C21 178.7(3) . . . . ?
C9 C10 C11 C12 2.2(5) . . . . ?
C9 C10 C11 C21 -177.8(3) . . . . ?
C8 N1 C15 C17 51.1(3) . . . . ?
C7 N1 C15 C17 -70.9(3) . . . . ?
V1 N1 C15 C17 168.4(2) . . . . ?
C8 N1 C15 C16 -76.0(3) . . . . ?
C7 N1 C15 C16 162.1(2) . . . . ?
V1 N1 C15 C16 41.3(2) . . . . ?
V1 O2 C14 C9 32.4(4) . . . . ?
V1 O2 C14 C13 -150.5(2) . . . . ?
C10 C9 C14 O2 176.8(2) . . . . ?
C8 C9 C14 O2 2.1(4) . . . . ?
C10 C9 C14 C13 -0.1(4) . . . . ?
C8 C9 C14 C13 -174.9(3) . . . . ?
C11 C12 C13 C14 -0.3(5) . . . . ?
C11 C12 C13 C22 -176.6(3) . . . . ?
O2 C14 C13 C12 -176.0(3) . . . . ?
C9 C14 C13 C12 1.0(4) . . . . ?
O2 C14 C13 C22 0.3(4) . . . . ?
C9 C14 C13 C22 177.4(3) . . . . ?
V1 O3 C16 C15 21.9(4) . . . . ?
N1 C15 C16 O3 -44.2(3) . . . . ?
C17 C15 C16 O3 -173.4(3) . . . . ?
N1 C15 C17 C18 171.2(2) . . . . ?
C16 C15 C17 C18 -65.8(4) . . . . ?
O1 C1 C2 C3 178.4(3) . . . . ?
C6 C1 C2 C3 -2.2(4) . . . . ?
O1 C1 C2 C19 -1.4(5) . . . . ?
C6 C1 C2 C19 178.0(3) . . . . ?
C1 C2 C3 C4 0.9(5) . . . . ?
C19 C2 C3 C4 -179.2(3) . . . . ?
C2 C3 C4 C5 0.6(5) . . . . ?
C2 C3 C4 C20 179.7(3) . . . . ?
C3 C4 C5 C6 -0.9(4) . . . . ?
C20 C4 C5 C6 180.0(3) . . . . ?
C4 C5 C6 C1 -0.3(4) . . . . ?
C4 C5 C6 C7 176.8(3) . . . . ?
O1 C1 C6 C5 -178.7(2) . . . . ?
C2 C1 C6 C5 1.9(4) . . . . ?
O1 C1 C6 C7 4.1(4) . . . . ?
C2 C1 C6 C7 -175.3(3) . . . . ?
C8 N1 C7 C6 179.8(3) . . . . ?
C15 N1 C7 C6 -56.6(3) . . . . ?
V1 N1 C7 C6 57.5(3) . . . . ?
C5 C6 C7 N1 132.2(3) . . . . ?
C1 C6 C7 N1 -50.7(4) . . . . ?
C15 N1 C8 C9 171.1(3) . . . . ?
C7 N1 C8 C9 -64.7(3) . . . . ?
V1 N1 C8 C9 59.1(3) . . . . ?
C10 C9 C8 N1 135.5(3) . . . . ?
C14 C9 C8 N1 -49.8(4) . . . . ?

_refine_diff_density_max         0.151
_refine_diff_density_min         -0.283
_refine_diff_density_rms         0.035



####################################################################### 
# 
# 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_rgpb427
_database_code_depnum_ccdc_archive 'CCDC 2179536'
loop_
_audit_author_name
_audit_author_address
'Pabitra B. Chatterjee'
;CSIR CSMCRI
India
;
_audit_update_record             
;
2022-07-06 deposited with the CCDC.	2022-07-10 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         '2(C26 H31 N O3), 2(C2 H3 N), H2 O'
_chemical_formula_sum            'C56 H70 N4 O7'
_chemical_formula_iupac          ?
_chemical_formula_weight         911.16
_chemical_absolute_configuration unk

_chemical_melting_point          ?

_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   12.4889(7)
_cell_length_b                   7.0833(4)
_cell_length_c                   28.1105(16)
_cell_angle_alpha                90
_cell_angle_beta                 93.256(2)
_cell_angle_gamma                90
_cell_volume                     2482.7(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9947
_cell_measurement_theta_min      2.25
_cell_measurement_theta_max      28.30
_cell_measurement_temperature    100.(2)

_exptl_crystal_description       rod
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.65
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.1
_exptl_crystal_density_diffrn    1.219
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             980

_exptl_absorpt_coefficient_mu    0.080
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_absorpt_correction_T_min  0.6227
_exptl_absorpt_correction_T_max  0.7457

_exptl_special_details           
;
;

_diffrn_ambient_temperature      100.(2)

_diffrn_source                   'MICRO FOCUS TUBE'
_diffrn_source_type              ?

_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  ?

_diffrn_measurement_device_type  'Bruker D8 Quest'
_diffrn_measurement_method       'φ and ω scans'

_diffrn_detector_area_resol_mean ?

_diffrn_reflns_number            46616
_diffrn_reflns_av_R_equivalents  0.0680
_diffrn_reflns_av_unetI/netI     0.0496
_diffrn_reflns_theta_min         1.82
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_limit_l_max       34

_refine_special_details          
;
;

_reflns_number_total             9753
_reflns_number_gt                9268
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0500
_refine_ls_R_factor_gt           0.0476
_refine_ls_wR_factor_gt          0.1241
_refine_ls_wR_factor_ref         0.1266
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_restrained_S_all      1.040
_refine_ls_number_reflns         9753
_refine_ls_number_parameters     626
_refine_ls_number_restraints     1
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0836P)²+0.5060P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.423
_refine_diff_density_min         -0.266
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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'

_computing_data_collection       'Bruker APEX4'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C C1 0.1237(2) 0.3810(4) 0.59913(9) 0.0149(5) Uani d . . . 1 . .
C C2 0.2084(2) 0.3279(4) 0.57111(9) 0.0162(5) Uani d . . . 1 . .
C C3 0.1882(2) 0.2524(4) 0.52550(9) 0.0179(5) Uani d . . . 1 . .
C C4 0.0827(2) 0.2288(4) 0.50869(9) 0.0189(6) Uani d . . . 1 . .
H H4A 0.068482 0.175629 0.477953 0.023 Uiso calc U . R 1 . .
C C5 -0.0040(2) 0.2809(4) 0.53551(10) 0.0187(5) Uani d . . . 1 . .
C C6 0.0188(2) 0.3593(4) 0.58029(9) 0.0168(5) Uani d . . . 1 . .
H H6A -0.038761 0.399148 0.598562 0.02 Uiso calc U . R 1 . .
C C7 0.2806(2) 0.1991(5) 0.49597(10) 0.0250(6) Uani d . . . 1 . .
H H7A 0.252899 0.158092 0.464318 0.037 Uiso calc U . R 1 . .
H H7B 0.321239 0.09591 0.511612 0.037 Uiso calc U . R 1 . .
H H7C 0.327563 0.308596 0.492773 0.037 Uiso calc U . R 1 . .
C C8 -0.1181(2) 0.2500(4) 0.51629(10) 0.0234(6) Uani d . . . 1 . .
H H8A -0.167443 0.278384 0.54121 0.035 Uiso calc U . R 1 . .
H H8B -0.127256 0.11819 0.506254 0.035 Uiso calc U . R 1 . .
H H8C -0.133562 0.333318 0.488928 0.035 Uiso calc U . R 1 . .
C C9 0.1456(2) 0.4422(4) 0.65015(9) 0.0158(5) Uani d . . . 1 . .
H H9A 0.081118 0.506467 0.661174 0.019 Uiso calc U . R 1 . .
H H9B 0.158479 0.328679 0.670202 0.019 Uiso calc U . R 1 . .
C C10 0.2189(2) 0.7548(4) 0.63264(9) 0.0154(5) Uani d . . . 1 . .
H H10 0.203377 0.725192 0.598157 0.018 Uiso calc U . R 1 . .
C C11 0.1226(2) 0.8640(4) 0.64861(9) 0.0151(5) Uani d . . . 1 . .
C C12 0.0294(2) 0.8741(4) 0.61844(10) 0.0206(6) Uani d . . . 1 . .
H H12 0.027142 0.812 0.588455 0.025 Uiso calc U . R 1 . .
C C13 -0.0593(2) 0.9737(4) 0.63188(11) 0.0250(6) Uani d . . . 1 . .
H H13 -0.121334 0.980874 0.610802 0.03 Uiso calc U . R 1 . .
C C14 -0.0585(2) 1.0635(4) 0.67604(11) 0.0255(6) Uani d . . . 1 . .
H H14 -0.119704 1.130865 0.685277 0.031 Uiso calc U . R 1 . .
C C15 0.0330(2) 1.0531(4) 0.70624(11) 0.0233(6) Uani d . . . 1 . .
H H15 0.034435 1.113726 0.736413 0.028 Uiso calc U . R 1 . .
C C16 0.1224(2) 0.9547(4) 0.69271(10) 0.0195(6) Uani d . . . 1 . .
H H16 0.184569 0.94902 0.713785 0.023 Uiso calc U . R 1 . .
C C17 0.3200(2) 0.8766(4) 0.63527(10) 0.0186(5) Uani d . . . 1 . .
H H17A 0.312213 0.978128 0.611109 0.022 Uiso calc U . R 1 . .
H H17B 0.328062 0.936838 0.667049 0.022 Uiso calc U . R 1 . .
C C18 0.2705(2) 0.5829(4) 0.70849(9) 0.0163(5) Uani d . . . 1 . .
H H18A 0.2062 0.606452 0.726689 0.02 Uiso calc U . R 1 . .
H H18B 0.320094 0.69071 0.713943 0.02 Uiso calc U . R 1 . .
C C19 0.3246(2) 0.4039(4) 0.72629(9) 0.0162(5) Uani d . . . 1 . .
C C20 0.4252(2) 0.3515(4) 0.71121(9) 0.0178(5) Uani d . . . 1 . .
C C21 0.4768(2) 0.1899(4) 0.72948(10) 0.0200(6) Uani d . . . 1 . .
C C22 0.4266(2) 0.0822(4) 0.76319(10) 0.0210(6) Uani d . . . 1 . .
H H22 0.462037 -0.026514 0.776135 0.025 Uiso calc U . R 1 . .
C C23 0.3256(2) 0.1298(4) 0.77844(9) 0.0206(6) Uani d . . . 1 . .
C C24 0.2762(2) 0.2907(4) 0.75960(9) 0.0172(5) Uani d . . . 1 . .
H H24 0.207452 0.324831 0.769634 0.021 Uiso calc U . R 1 . .
C C25 0.5851(2) 0.1356(5) 0.71296(11) 0.0283(7) Uani d . . . 1 . .
H H25A 0.611735 0.024348 0.730678 0.042 Uiso calc U . R 1 . .
H H25B 0.635277 0.240696 0.718621 0.042 Uiso calc U . R 1 . .
H H25C 0.578941 0.106395 0.678841 0.042 Uiso calc U . R 1 . .
C C26 0.2717(3) 0.0084(5) 0.81438(11) 0.0278(7) Uani d . . . 1 . .
H H26A 0.309662 0.021915 0.845681 0.042 Uiso calc U . R 1 . .
H H26B 0.273594 -0.123999 0.804358 0.042 Uiso calc U . R 1 . .
H H26C 0.197061 0.048726 0.816367 0.042 Uiso calc U . R 1 . .
C C27 0.9120(2) 0.2047(4) 0.82260(9) 0.0167(5) Uani d . . . 1 . .
C C28 1.0045(2) 0.2484(4) 0.85098(9) 0.0186(5) Uani d . . . 1 . .
C C29 1.0627(2) 0.4127(4) 0.84281(10) 0.0204(6) Uani d . . . 1 . .
C C30 1.0270(2) 0.5317(4) 0.80585(10) 0.0216(6) Uani d . . . 1 . .
H H30 1.066177 0.643818 0.800316 0.026 Uiso calc U . R 1 . .
C C31 0.9359(2) 0.4921(4) 0.77665(10) 0.0201(6) Uani d . . . 1 . .
C C32 0.8797(2) 0.3282(4) 0.78573(9) 0.0179(5) Uani d . . . 1 . .
H H32 0.817184 0.299042 0.766274 0.021 Uiso calc U . R 1 . .
C C33 1.1629(2) 0.4569(5) 0.87329(11) 0.0276(7) Uani d . . . 1 . .
H H33A 1.146038 0.458443 0.906917 0.041 Uiso calc U . R 1 . .
H H33B 1.190451 0.580818 0.864425 0.041 Uiso calc U . R 1 . .
H H33C 1.217282 0.360253 0.868338 0.041 Uiso calc U . R 1 . .
C C34 0.8990(3) 0.6204(5) 0.73629(11) 0.0281(7) Uani d . . . 1 . .
H H34A 0.928072 0.747396 0.742133 0.042 Uiso calc U . R 1 . .
H H34B 0.820494 0.625995 0.7341 0.042 Uiso calc U . R 1 . .
H H34C 0.924537 0.571498 0.70635 0.042 Uiso calc U . R 1 . .
C C35 0.8479(2) 0.0293(4) 0.83127(9) 0.0154(5) Uani d . . . 1 . .
H H35A 0.794299 0.009818 0.804419 0.018 Uiso calc U . R 1 . .
H H35B 0.896227 -0.081583 0.833014 0.018 Uiso calc U . R 1 . .
C C36 0.7568(2) -0.1345(4) 0.89733(9) 0.0147(5) Uani d . . . 1 . .
H H36 0.731251 -0.102227 0.929419 0.018 Uiso calc U . R 1 . .
C C37 0.6637(2) -0.2311(4) 0.87041(9) 0.0153(5) Uani d . . . 1 . .
C C38 0.6739(2) -0.3208(4) 0.82640(10) 0.0188(5) Uani d . . . 1 . .
H H38 0.741327 -0.321849 0.812392 0.023 Uiso calc U . R 1 . .
C C39 0.5863(2) -0.4078(4) 0.80320(10) 0.0234(6) Uani d . . . 1 . .
H H39 0.594025 -0.467283 0.773304 0.028 Uiso calc U . R 1 . .
C C40 0.4869(2) -0.4088(4) 0.82338(11) 0.0246(6) Uani d . . . 1 . .
H H40 0.427179 -0.469618 0.807572 0.03 Uiso calc U . R 1 . .
C C41 0.4762(2) -0.3196(4) 0.86694(11) 0.0230(6) Uani d . . . 1 . .
H H41 0.408677 -0.318631 0.880885 0.028 Uiso calc U . R 1 . .
C C42 0.5634(2) -0.2325(4) 0.88997(10) 0.0186(5) Uani d . . . 1 . .
H H42 0.554956 -0.172225 0.919723 0.022 Uiso calc U . R 1 . .
C C43 0.8505(2) -0.2704(4) 0.90611(10) 0.0174(5) Uani d . . . 1 . .
H H43A 0.829388 -0.374119 0.927255 0.021 Uiso calc U . R 1 . .
H H43B 0.870194 -0.326184 0.875531 0.021 Uiso calc U . R 1 . .
C C44 0.7041(2) 0.1831(4) 0.87087(9) 0.0154(5) Uani d . . . 1 . .
H H44A 0.643939 0.124819 0.851703 0.018 Uiso calc U . R 1 . .
H H44B 0.728619 0.294434 0.853175 0.018 Uiso calc U . R 1 . .
C C45 0.6642(2) 0.2478(4) 0.91801(9) 0.0139(5) Uani d . . . 1 . .
C C46 0.7374(2) 0.2933(4) 0.95601(9) 0.0140(5) Uani d . . . 1 . .
C C47 0.7020(2) 0.3722(4) 0.99788(9) 0.0163(5) Uani d . . . 1 . .
C C48 0.5935(2) 0.4036(4) 1.00104(9) 0.0172(5) Uani d . . . 1 . .
H H48 0.569381 0.459895 1.029191 0.021 Uiso calc U . R 1 . .
C C49 0.5174(2) 0.3558(4) 0.96448(9) 0.0162(5) Uani d . . . 1 . .
C C50 0.5551(2) 0.2764(4) 0.92329(9) 0.0156(5) Uani d . . . 1 . .
H H50 0.505176 0.240775 0.898139 0.019 Uiso calc U . R 1 . .
C C51 0.7820(2) 0.4234(5) 1.03823(10) 0.0232(6) Uani d . . . 1 . .
H H51A 0.743629 0.470237 1.065322 0.035 Uiso calc U . R 1 . .
H H51B 0.830294 0.521861 1.027583 0.035 Uiso calc U . R 1 . .
H H51C 0.823766 0.311438 1.047944 0.035 Uiso calc U . R 1 . .
C C52 0.3992(2) 0.3894(4) 0.96948(10) 0.0208(6) Uani d . . . 1 . .
H H52A 0.360381 0.3703 0.938578 0.031 Uiso calc U . R 1 . .
H H52B 0.388106 0.518998 0.980337 0.031 Uiso calc U . R 1 . .
H H52C 0.372492 0.300599 0.99277 0.031 Uiso calc U . R 1 . .
C C53 0.5633(3) 0.1964(5) 0.51263(12) 0.0292(7) Uani d . . . 1 . .
C C54 0.5496(3) 0.1652(6) 0.56301(11) 0.0347(8) Uani d . . . 1 . .
H H54A 0.533049 0.031944 0.56836 0.052 Uiso calc U . R 1 . .
H H54B 0.490637 0.243842 0.573306 0.052 Uiso calc U . R 1 . .
H H54C 0.615939 0.198924 0.581354 0.052 Uiso calc U . R 1 . .
C C55 0.7175(3) 0.5353(6) 0.63650(12) 0.0351(8) Uani d . . . 1 . .
C C56 0.6779(3) 0.7209(6) 0.64640(18) 0.0510(11) Uani d . . . 1 . .
H H56A 0.738457 0.806048 0.65371 0.076 Uiso calc U . R 1 . .
H H56B 0.632709 0.71506 0.673741 0.076 Uiso calc U . R 1 . .
H H56C 0.635514 0.768083 0.618485 0.076 Uiso calc U . R 1 . .
N N1 0.23826(17) 0.5700(3) 0.65708(7) 0.0144(4) Uani d . . . 1 . .
N N2 0.79261(17) 0.0464(3) 0.87633(7) 0.0142(4) Uani d . . . 1 . .
N N3 0.5735(3) 0.2208(5) 0.47296(10) 0.0392(7) Uani d . . . 1 . .
N N4 0.7496(3) 0.3876(6) 0.62889(11) 0.0448(8) Uani d . . . 1 . .
O O1 0.31319(15) 0.3446(3) 0.58801(7) 0.0196(4) Uani d . . . 1 . .
H H1 0.316678 0.416926 0.611737 0.029 Uiso calc U . R 1 . .
O O2 0.41433(15) 0.7691(3) 0.62727(7) 0.0216(4) Uani d . . . 1 . .
H H2 0.413884 0.737325 0.598474 0.032 Uiso calc U . R 1 . .
O O3 0.48019(15) 0.4554(3) 0.67946(7) 0.0217(4) Uani d . . . 1 . .
H H3 0.440832 0.542995 0.668393 0.032 Uiso calc U . R 1 . .
O O4 1.04380(15) 0.1358(3) 0.88752(7) 0.0223(4) Uani d . . . 1 . .
H H4 1.001764 0.044923 0.890973 0.033 Uiso calc U . R 1 . .
O O5 0.94038(15) -0.1710(3) 0.92780(7) 0.0204(4) Uani d . . . 1 . .
H H5 0.98647 -0.248955 0.938415 0.031 Uiso calc U . R 1 . .
O O6 0.84547(14) 0.2624(3) 0.95261(6) 0.0167(4) Uani d . . . 1 . .
H H6 0.855954 0.209962 0.926473 0.025 Uiso calc U . R 1 . .
O O7 1.02460(18) 0.5213(3) 0.97319(8) 0.0241(5) Uani d . . . 1 . .
H H1O 0.974(3) 0.435(6) 0.9681(14) 0.036 Uiso d U . . 1 . .
H H2O 1.051(3) 0.520(7) 0.9983(17) 0.036 Uiso d U . . 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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 C6 . 1.393(4) ?
C1 C2 . 1.406(4) ?
C1 C9 . 1.508(3) ?
C2 O1 . 1.371(3) ?
C2 C3 . 1.399(4) ?
C3 C4 . 1.385(4) ?
C3 C7 . 1.507(4) ?
C4 C5 . 1.403(4) ?
C5 C6 . 1.391(4) ?
C5 C8 . 1.511(4) ?
C9 N1 . 1.474(3) ?
C10 N1 . 1.492(3) ?
C10 C11 . 1.519(4) ?
C10 C17 . 1.527(4) ?
C11 C16 . 1.396(4) ?
C11 C12 . 1.402(4) ?
C12 C13 . 1.383(4) ?
C13 C14 . 1.395(5) ?
C14 C15 . 1.386(5) ?
C15 C16 . 1.388(4) ?
C17 O2 . 1.431(3) ?
C18 N1 . 1.481(3) ?
C18 C19 . 1.509(4) ?
C19 C24 . 1.397(4) ?
C19 C20 . 1.398(4) ?
C20 O3 . 1.371(3) ?
C20 C21 . 1.397(4) ?
C21 C22 . 1.392(4) ?
C21 C25 . 1.506(4) ?
C22 C23 . 1.396(4) ?
C23 C24 . 1.387(4) ?
C23 C26 . 1.513(4) ?
C27 C32 . 1.399(4) ?
C27 C28 . 1.401(4) ?
C27 C35 . 1.505(4) ?
C28 O4 . 1.369(3) ?
C28 C29 . 1.398(4) ?
C29 C30 . 1.391(4) ?
C29 C33 . 1.509(4) ?
C30 C31 . 1.394(4) ?
C31 C32 . 1.387(4) ?
C31 C34 . 1.505(4) ?
C35 N2 . 1.482(3) ?
C36 N2 . 1.490(3) ?
C36 C37 . 1.514(4) ?
C36 C43 . 1.525(4) ?
C37 C42 . 1.397(4) ?
C37 C38 . 1.403(4) ?
C38 C39 . 1.386(4) ?
C39 C40 . 1.393(5) ?
C40 C41 . 1.391(4) ?
C41 C42 . 1.380(4) ?
C43 O5 . 1.432(3) ?
C44 N2 . 1.470(3) ?
C44 C45 . 1.513(3) ?
C45 C50 . 1.394(4) ?
C45 C46 . 1.403(4) ?
C46 O6 . 1.376(3) ?
C46 C47 . 1.397(4) ?
C47 C48 . 1.382(4) ?
C47 C51 . 1.512(4) ?
C48 C49 . 1.401(4) ?
C49 C50 . 1.393(4) ?
C49 C52 . 1.509(4) ?
C53 N3 . 1.143(5) ?
C53 C54 . 1.453(5) ?
C55 N4 . 1.145(6) ?
C55 C56 . 1.437(6) ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C6 C1 C2 . . 118.6(2) ?
C6 C1 C9 . . 120.6(2) ?
C2 C1 C9 . . 120.5(2) ?
O1 C2 C3 . . 118.0(2) ?
O1 C2 C1 . . 121.1(2) ?
C3 C2 C1 . . 120.9(2) ?
C4 C3 C2 . . 118.5(2) ?
C4 C3 C7 . . 121.7(2) ?
C2 C3 C7 . . 119.8(2) ?
C3 C4 C5 . . 122.2(3) ?
C6 C5 C4 . . 117.8(3) ?
C6 C5 C8 . . 121.5(3) ?
C4 C5 C8 . . 120.7(2) ?
C5 C6 C1 . . 121.9(3) ?
N1 C9 C1 . . 113.7(2) ?
N1 C10 C11 . . 114.9(2) ?
N1 C10 C17 . . 111.2(2) ?
C11 C10 C17 . . 111.4(2) ?
C16 C11 C12 . . 118.0(3) ?
C16 C11 C10 . . 122.5(2) ?
C12 C11 C10 . . 119.4(2) ?
C13 C12 C11 . . 120.7(3) ?
C12 C13 C14 . . 120.7(3) ?
C15 C14 C13 . . 119.0(3) ?
C14 C15 C16 . . 120.5(3) ?
C15 C16 C11 . . 121.1(3) ?
O2 C17 C10 . . 112.2(2) ?
N1 C18 C19 . . 111.3(2) ?
C24 C19 C20 . . 118.8(2) ?
C24 C19 C18 . . 120.1(2) ?
C20 C19 C18 . . 121.1(2) ?
O3 C20 C21 . . 116.2(2) ?
O3 C20 C19 . . 123.1(3) ?
C21 C20 C19 . . 120.6(3) ?
C22 C21 C20 . . 118.9(3) ?
C22 C21 C25 . . 121.1(3) ?
C20 C21 C25 . . 120.0(3) ?
C21 C22 C23 . . 121.7(3) ?
C24 C23 C22 . . 118.1(3) ?
C24 C23 C26 . . 121.1(3) ?
C22 C23 C26 . . 120.8(3) ?
C23 C24 C19 . . 121.8(3) ?
C32 C27 C28 . . 118.5(3) ?
C32 C27 C35 . . 120.2(2) ?
C28 C27 C35 . . 121.3(2) ?
O4 C28 C29 . . 116.1(2) ?
O4 C28 C27 . . 123.2(3) ?
C29 C28 C27 . . 120.7(3) ?
C30 C29 C28 . . 118.6(3) ?
C30 C29 C33 . . 121.2(3) ?
C28 C29 C33 . . 120.1(3) ?
C29 C30 C31 . . 122.3(3) ?
C32 C31 C30 . . 117.7(3) ?
C32 C31 C34 . . 120.5(3) ?
C30 C31 C34 . . 121.8(3) ?
C31 C32 C27 . . 122.1(3) ?
N2 C35 C27 . . 110.4(2) ?
N2 C36 C37 . . 115.5(2) ?
N2 C36 C43 . . 111.2(2) ?
C37 C36 C43 . . 110.9(2) ?
C42 C37 C38 . . 118.2(2) ?
C42 C37 C36 . . 119.1(2) ?
C38 C37 C36 . . 122.7(2) ?
C39 C38 C37 . . 120.5(3) ?
C38 C39 C40 . . 120.5(3) ?
C41 C40 C39 . . 119.3(3) ?
C42 C41 C40 . . 120.2(3) ?
C41 C42 C37 . . 121.3(3) ?
O5 C43 C36 . . 109.6(2) ?
N2 C44 C45 . . 113.0(2) ?
C50 C45 C46 . . 118.9(2) ?
C50 C45 C44 . . 120.6(2) ?
C46 C45 C44 . . 120.2(2) ?
O6 C46 C47 . . 118.7(2) ?
O6 C46 C45 . . 120.6(2) ?
C47 C46 C45 . . 120.7(2) ?
C48 C47 C46 . . 118.5(2) ?
C48 C47 C51 . . 121.4(2) ?
C46 C47 C51 . . 120.1(2) ?
C47 C48 C49 . . 122.7(2) ?
C50 C49 C48 . . 117.4(2) ?
C50 C49 C52 . . 121.3(2) ?
C48 C49 C52 . . 121.3(2) ?
C49 C50 C45 . . 121.7(2) ?
N3 C53 C54 . . 179.7(4) ?
N4 C55 C56 . . 179.5(5) ?
C9 N1 C18 . . 109.6(2) ?
C9 N1 C10 . . 111.9(2) ?
C18 N1 C10 . . 115.1(2) ?
C44 N2 C35 . . 110.4(2) ?
C44 N2 C36 . . 111.5(2) ?
C35 N2 C36 . . 115.7(2) ?



####################################################################### 
# 
# 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_SND275compound1
_database_code_depnum_ccdc_archive 'CCDC 2179517'
loop_
_audit_author_name
_audit_author_address
'Pabitra Baran Chatterjee'
;Central Salt and Marine Chemicals Research Institute, Bhavnagar
India
;
_audit_update_record             
;
2022-06-16 deposited with the CCDC.	2022-07-10 downloaded from the CCDC.
;
_audit_creation_date             2022-06-14
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_iupac          ?
_chemical_formula_moiety         'C21 H26 N O4 V'
_chemical_formula_sum            'C21 H26 N O4 V'
_chemical_formula_weight         407.37
_chemical_absolute_configuration rm
_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'
V V 0.3005 0.5294 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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'
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'

_cell_length_a                   8.3617(12)
_cell_length_b                   9.8925(16)
_cell_length_c                   25.026(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2070.1(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9872
_cell_measurement_temperature    295
_cell_measurement_theta_max      22.52
_cell_measurement_theta_min      2.21
_exptl_absorpt_coefficient_mu    0.504
_exptl_absorpt_correction_T_max  0.7223
_exptl_absorpt_correction_T_min  0.6702
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.307
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             856
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.05
_exptl_special_details           
;
;
_diffrn_reflns_av_R_equivalents  0.0897
_diffrn_reflns_av_unetI/netI     0.0326
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            65837
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.21
_diffrn_ambient_temperature      295
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker D8 Quest'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'MICRO FOCUS TUBE'
_diffrn_source_type              ?
_reflns_number_gt                2841
_reflns_number_total             3630
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX4'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.225
_refine_diff_density_min         -0.469
_refine_ls_abs_structure_details 
;
Flack x determined using 1055 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.000(11)
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.163
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    ?
_refine_ls_number_parameters     249
_refine_ls_number_reflns         3630
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0743
_refine_ls_R_factor_gt           0.0448
_refine_ls_restrained_S_all      1.163
_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)+(0.0486P)²+1.3994P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1044
_refine_ls_wR_factor_ref         0.1263
_refine_special_details          
;
;
_olex2_refinement_description    
;
1.a Ternary CH refined with riding coordinates:
 C15(H15)
1.b Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C8(H8A,H8B), C17(H17A,H17B)
1.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C12(H12), C14(H14)
1.d Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C), C18(H18A,H18B,H18C), C19(H19A,H19B,H19C), C20(H20A,H20B,
 H20C), C21(H21A,H21B,H21C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
V V1 0.44224(11) 0.16926(11) 0.91315(4) 0.0486(3) Uani d . . . 1 . .
C C1 0.6134(6) 0.4301(6) 0.9052(2) 0.0470(14) Uani d . . . 1 . .
C C2 0.5809(7) 0.5550(6) 0.8818(2) 0.0534(15) Uani d . . . 1 . .
C C3 0.7078(7) 0.6365(6) 0.8670(3) 0.0587(17) Uani d . . . 1 . .
H H3 0.686328 0.719835 0.851364 0.07 Uiso calc U . R 1 . .
C C4 0.8664(8) 0.5982(6) 0.8745(2) 0.0548(15) Uani d . . . 1 . .
C C5 0.8945(7) 0.4744(6) 0.8996(2) 0.0496(15) Uani d . . . 1 . .
H H5 0.999345 0.448106 0.906291 0.059 Uiso calc U . R 1 . .
C C6 0.7711(6) 0.3896(5) 0.9148(2) 0.0434(12) Uani d . . . 1 . .
C C7 0.8031(7) 0.2566(6) 0.9401(2) 0.0494(14) Uani d . . . 1 . .
H H7A 0.917737 0.242113 0.941857 0.059 Uiso calc U . R 1 . .
H H7B 0.762057 0.257251 0.976316 0.059 Uiso calc U . R 1 . .
C C8 0.7936(6) 0.1457(6) 0.8547(2) 0.0431(13) Uani d . . . 1 . .
H H8A 0.907896 0.129374 0.856293 0.052 Uiso calc U . R 1 . .
H H8B 0.777848 0.235162 0.839663 0.052 Uiso calc U . R 1 . .
C C9 0.7198(6) 0.0439(5) 0.8179(2) 0.0396(12) Uani d . . . 1 . .
C C10 0.5537(7) 0.0254(5) 0.8152(2) 0.0426(12) Uani d . . . 1 . .
C C11 0.4868(6) -0.0658(6) 0.7789(2) 0.0479(14) Uani d . . . 1 . .
C C12 0.5874(7) -0.1361(6) 0.7451(2) 0.0550(16) Uani d . . . 1 . .
H H12 0.543231 -0.19649 0.72076 0.066 Uiso calc U . R 1 . .
C C13 0.7526(8) -0.1198(6) 0.7462(2) 0.0523(16) Uani d . . . 1 . .
C C14 0.8159(6) -0.0297(6) 0.7833(2) 0.0437(13) Uani d . . . 1 . .
H H14 0.926232 -0.018531 0.784999 0.052 Uiso calc U . R 1 . .
C C15 0.7488(7) 0.0112(6) 0.9365(2) 0.0491(14) Uani d . . . 1 . .
H H15 0.712562 -0.058117 0.911293 0.059 Uiso calc U . R 1 . .
C C16 0.9186(8) -0.0272(7) 0.9541(3) 0.0659(18) Uani d . . . 1 . .
H H16A 0.990165 -0.019175 0.924248 0.099 Uiso calc U . R 1 . .
H H16B 0.919112 -0.118801 0.966787 0.099 Uiso calc U . R 1 . .
H H16C 0.952728 0.032162 0.982177 0.099 Uiso calc U . R 1 . .
C C17 0.6350(8) 0.0089(8) 0.9838(2) 0.0669(19) Uani d . . . 1 . .
H H17A 0.623906 -0.082945 0.996921 0.08 Uiso calc U . R 1 . .
H H17B 0.677802 0.064036 1.012524 0.08 Uiso calc U . R 1 . .
C C18 0.4097(8) 0.6010(7) 0.8733(3) 0.076(2) Uani d . . . 1 . .
H H18A 0.407004 0.697663 0.86985 0.114 Uiso calc U . R 1 . .
H H18B 0.3455 0.574033 0.903219 0.114 Uiso calc U . R 1 . .
H H18C 0.368229 0.560509 0.841269 0.114 Uiso calc U . R 1 . .
C C19 1.0015(8) 0.6858(7) 0.8563(3) 0.074(2) Uani d . . . 1 . .
H H19A 1.059925 0.640429 0.828622 0.111 Uiso calc U . R 1 . .
H H19B 1.071417 0.703764 0.885916 0.111 Uiso calc U . R 1 . .
H H19C 0.959797 0.769507 0.842813 0.111 Uiso calc U . R 1 . .
C C20 0.3087(7) -0.0833(8) 0.7750(3) 0.070(2) Uani d . . . 1 . .
H H20A 0.264512 -0.012406 0.753372 0.105 Uiso calc U . R 1 . .
H H20B 0.262775 -0.079342 0.810149 0.105 Uiso calc U . R 1 . .
H H20C 0.284945 -0.169264 0.759103 0.105 Uiso calc U . R 1 . .
C C21 0.8615(9) -0.1981(7) 0.7100(3) 0.072(2) Uani d . . . 1 . .
H H21A 0.962623 -0.152566 0.707395 0.109 Uiso calc U . R 1 . .
H H21B 0.814136 -0.20455 0.675141 0.109 Uiso calc U . R 1 . .
H H21C 0.877426 -0.287141 0.724243 0.109 Uiso calc U . R 1 . .
N N1 0.7283(5) 0.1440(4) 0.91004(17) 0.0412(10) Uani d . . . 1 . .
O O1 0.4883(4) 0.3468(4) 0.91846(17) 0.0567(10) Uani d . . . 1 . .
O O2 0.4525(5) 0.0967(4) 0.84766(14) 0.0484(10) Uani d . . . 1 . .
O O3 0.4819(5) 0.0598(5) 0.96790(17) 0.0665(13) Uani d . . . 1 . .
O O4 0.2530(4) 0.1803(5) 0.92045(16) 0.0613(11) Uani d . . . 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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
V1 N1 . 2.406(4) ?
V1 O1 . 1.803(4) ?
V1 O2 . 1.791(4) ?
V1 O3 . 1.778(4) ?
V1 O4 . 1.597(4) ?
C1 C2 . 1.394(8) ?
C1 C6 . 1.399(8) ?
C1 O1 . 1.372(7) ?
C2 C3 . 1.383(9) ?
C2 C18 . 1.517(9) ?
C3 C4 . 1.392(9) ?
C4 C5 . 1.396(8) ?
C4 C19 . 1.494(9) ?
C5 C6 . 1.383(8) ?
C6 C7 . 1.485(8) ?
C7 N1 . 1.482(7) ?
C8 C9 . 1.497(7) ?
C8 N1 . 1.490(6) ?
C9 C10 . 1.403(8) ?
C9 C14 . 1.388(7) ?
C10 C11 . 1.398(8) ?
C10 O2 . 1.369(6) ?
C11 C12 . 1.380(8) ?
C11 C20 . 1.503(8) ?
C12 C13 . 1.391(9) ?
C13 C14 . 1.391(8) ?
C13 C21 . 1.501(8) ?
C15 C16 . 1.534(9) ?
C15 C17 . 1.520(8) ?
C15 N1 . 1.481(7) ?
C17 O3 . 1.432(8) ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O1 V1 N1 . . 83.76(16) ?
O2 V1 N1 . . 83.18(17) ?
O2 V1 O1 . . 116.6(2) ?
O3 V1 N1 . . 77.07(17) ?
O3 V1 O1 . . 119.8(2) ?
O3 V1 O2 . . 116.9(2) ?
O4 V1 N1 . . 174.9(2) ?
O4 V1 O1 . . 97.8(2) ?
O4 V1 O2 . . 100.3(2) ?
O4 V1 O3 . . 98.0(2) ?
C2 C1 C6 . . 120.6(5) ?
O1 C1 C2 . . 119.0(5) ?
O1 C1 C6 . . 120.4(5) ?
C1 C2 C18 . . 120.6(6) ?
C3 C2 C1 . . 118.7(5) ?
C3 C2 C18 . . 120.7(6) ?
C2 C3 C4 . . 122.4(6) ?
C3 C4 C5 . . 117.3(6) ?
C3 C4 C19 . . 121.4(6) ?
C5 C4 C19 . . 121.3(6) ?
C6 C5 C4 . . 122.0(5) ?
C1 C6 C7 . . 119.8(5) ?
C5 C6 C1 . . 118.9(5) ?
C5 C6 C7 . . 121.3(5) ?
N1 C7 C6 . . 111.9(4) ?
N1 C8 C9 . . 114.4(4) ?
C10 C9 C8 . . 121.8(5) ?
C14 C9 C8 . . 119.8(5) ?
C14 C9 C10 . . 118.3(5) ?
C11 C10 C9 . . 120.8(5) ?
O2 C10 C9 . . 121.0(5) ?
O2 C10 C11 . . 118.1(5) ?
C10 C11 C20 . . 120.8(5) ?
C12 C11 C10 . . 118.7(5) ?
C12 C11 C20 . . 120.5(6) ?
C11 C12 C13 . . 122.3(5) ?
C12 C13 C14 . . 117.8(5) ?
C12 C13 C21 . . 122.0(6) ?
C14 C13 C21 . . 120.2(6) ?
C9 C14 C13 . . 122.1(5) ?
C17 C15 C16 . . 110.6(5) ?
N1 C15 C16 . . 117.1(5) ?
N1 C15 C17 . . 106.8(5) ?
O3 C17 C15 . . 109.7(5) ?
C7 N1 V1 . . 109.0(3) ?
C7 N1 C8 . . 108.0(4) ?
C8 N1 V1 . . 113.2(3) ?
C15 N1 V1 . . 101.1(3) ?
C15 N1 C7 . . 113.0(4) ?
C15 N1 C8 . . 112.5(4) ?
C1 O1 V1 . . 136.8(3) ?
C10 O2 V1 . . 141.2(4) ?
C17 O3 V1 . . 126.6(4) ?

_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_SND245ligand1
_database_code_depnum_ccdc_archive 'CCDC 2179411'
loop_
_audit_author_name
_audit_author_address
'Pabitra B. Chatterjee'
;CSIR CSMCRI
India
;
_audit_update_record             
;
2022-07-06 deposited with the CCDC.	2022-07-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/1
_shelx_SHELXL_version_number     2019/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C63 H89 N3 O10'
_chemical_formula_sum            'C63 H89 N3 O10'
_chemical_formula_weight         1048.37

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_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'

_cell_length_a                   10.9618(8)
_cell_length_b                   21.0542(14)
_cell_length_c                   14.0676(9)
_cell_angle_alpha                90
_cell_angle_beta                 111.390(2)
_cell_angle_gamma                90
_cell_volume                     3023.1(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    9951
_cell_measurement_theta_min      1.94
_cell_measurement_theta_max      20

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.152
_exptl_crystal_F_000             1136
_exptl_transmission_factor_min   0.3566
_exptl_transmission_factor_max   0.7457
_exptl_crystal_size_max          0.340
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    0.077
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'MICRO FOCUS TUBE'
_diffrn_measurement_device_type  'Bruker D8 Quest'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            33637
_diffrn_reflns_av_unetI/netI     0.0487
_diffrn_reflns_av_R_equivalents  0.0726
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         1.935
_diffrn_reflns_theta_max         19.996
_diffrn_reflns_theta_full        19.996
_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 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             5654
_reflns_number_gt                5161
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.928
_reflns_Friedel_fraction_max     0.998
_reflns_Friedel_fraction_full    0.998

_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.

The data was cut-off at 40 deg as above it was mostly noise.
The structure can be confirmed. 
Solvent water is disordered over 3 places and has been
refined.
Restraints Delu and Simu were applied for disordered atoms.
;

_computing_data_collection       'Bruker APEX4'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_molecular_graphics    'Bruker SHELXTL'
_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)+(0.0523P)²+0.5651P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .

_chemical_absolute_configuration unk
_refine_ls_number_reflns         5654
_refine_ls_number_parameters     716
_refine_ls_number_restraints     701
_refine_ls_R_factor_all          0.0469
_refine_ls_R_factor_gt           0.0410
_refine_ls_wR_factor_ref         0.1058
_refine_ls_wR_factor_gt          0.1004
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_restrained_S_all      1.028
_refine_ls_shift/su_max          0.014
_refine_ls_shift/su_mean         0.002

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
O10 O 0.536(3) 0.557(2) 0.215(2) 0.100(12) Uani 0.28(4) 1 d G U P A 1
H10A H 0.570655 0.536657 0.270181 0.150 Uiso 0.28(4) 1 d G U P A 1
H10B H 0.482936 0.530648 0.174554 0.150 Uiso 0.28(4) 1 d G U P A 1
O10A O 0.582(3) 0.5639(14) 0.2261(10) 0.097(6) Uani 0.52(4) 1 d G U P B 2
H10C H 0.553773 0.527919 0.199830 0.145 Uiso 0.52(4) 1 d G U P B 2
H10D H 0.639606 0.573842 0.201224 0.145 Uiso 0.52(4) 1 d G U P B 2
O10B O 0.529(4) 0.5809(18) 0.1482(14) 0.120(12) Uani 0.194(14) 1 d G U P C 3
H10E H 0.525658 0.621269 0.147825 0.180 Uiso 0.194(14) 1 d G U P C 3
H10F H 0.574703 0.571859 0.112816 0.180 Uiso 0.194(14) 1 d G U P C 3
C1 C 0.211258 0.435738 0.479591 0.057 Uani 0.12 1 d D U P D 1
C2 C 0.100889 0.432828 0.508620 0.053 Uani 0.12 1 d D U P D 1
C3 C 0.100374 0.464032 0.598543 0.057 Uani 0.12 1 d D U P D 1
C4 C 0.209694 0.497800 0.654960 0.056 Uani 0.12 1 d D U P D 1
H4 H 0.211202 0.518153 0.714052 0.068 Uiso 0.12 1 calc R U P D 1
C5 C 0.318854 0.502659 0.626673 0.063 Uani 0.12 1 d D U P D 1
C6 C 0.323072 0.474133 0.536364 0.072 Uani 0.12 1 d D U P D 1
H6 H 0.393428 0.479860 0.515235 0.086 Uiso 0.12 1 calc R U P D 1
C7 C -0.023328 0.460040 0.626216 0.079 Uani 0.12 1 d D U P D 1
H7A H -0.087927 0.434126 0.576939 0.119 Uiso 0.12 1 calc R U P D 1
H7B H -0.000979 0.441591 0.692830 0.119 Uiso 0.12 1 calc R U P D 1
H7C H -0.058016 0.501921 0.626090 0.119 Uiso 0.12 1 calc R U P D 1
C8 C 0.440677 0.541166 0.692391 0.107 Uani 0.12 1 d D U P D 1
H8A H 0.505873 0.539411 0.661802 0.160 Uiso 0.12 1 calc R U P D 1
H8B H 0.416037 0.584562 0.696303 0.160 Uiso 0.12 1 calc R U P D 1
H8C H 0.475694 0.523413 0.759836 0.160 Uiso 0.12 1 calc R U P D 1
C9 C 0.221577 0.399850 0.390414 0.068 Uani 0.12 1 d D U P D 1
H9A H 0.244484 0.355968 0.409766 0.082 Uiso 0.12 1 calc R U P D 1
H9B H 0.290343 0.418254 0.371144 0.082 Uiso 0.12 1 calc R U P D 1
O1 O -0.013800 0.399809 0.451474 0.069 Uani 0.12 1 d D U P D 1
H1 H -0.068048 0.424853 0.414995 0.103 Uiso 0.12 1 calc R U P D 1
C1A C 0.1907(5) 0.4303(11) 0.4823(3) 0.0656(18) Uani 0.88 1 d DG U P D 2
C2A C 0.0816(4) 0.4217(11) 0.5090(3) 0.071(2) Uani 0.88 1 d DG U P D 2
C3A C 0.0758(5) 0.4509(11) 0.5959(4) 0.085(2) Uani 0.88 1 d DG U P D 2
C4A C 0.1792(7) 0.4886(11) 0.6562(3) 0.106(3) Uani 0.88 1 d DG U P D 2
H4A H 0.175399 0.508067 0.714351 0.127 Uiso 0.88 1 calc R U P D 2
C5A C 0.2884(6) 0.4971(11) 0.6295(3) 0.099(3) Uani 0.88 1 d DG U P D 2
C6A C 0.2941(5) 0.4680(12) 0.5426(4) 0.086(2) Uani 0.88 1 d DG U P D 2
H6A H 0.367148 0.473702 0.524729 0.103 Uiso 0.88 1 calc R U P D 2
C7A C -0.0452(10) 0.4408(13) 0.6219(6) 0.133(4) Uani 0.88 1 d D U P D 2
H7A1 H -0.116144 0.465611 0.576670 0.200 Uiso 0.88 1 calc R U P D 2
H7A2 H -0.027420 0.453737 0.691097 0.200 Uiso 0.88 1 calc R U P D 2
H7A3 H -0.068750 0.396661 0.614371 0.200 Uiso 0.88 1 calc R U P D 2
C8A C 0.4026(13) 0.5385(12) 0.6972(8) 0.166(5) Uani 0.88 1 d D U P D 2
H8A1 H 0.469926 0.539717 0.668747 0.249 Uiso 0.88 1 calc R U P D 2
H8A2 H 0.371629 0.580811 0.700388 0.249 Uiso 0.88 1 calc R U P D 2
H8A3 H 0.437416 0.520823 0.764687 0.249 Uiso 0.88 1 calc R U P D 2
C9A C 0.2022(6) 0.3927(12) 0.3943(4) 0.0625(17) Uani 0.88 1 d D U P D 2
H9A1 H 0.281932 0.405057 0.384308 0.075 Uiso 0.88 1 calc R U P D 2
H9A2 H 0.209005 0.347882 0.411510 0.075 Uiso 0.88 1 calc R U P D 2
O1A O -0.0180(5) 0.3845(11) 0.4526(4) 0.0902(17) Uani 0.88 1 d D U P D 2
H1A H -0.014367 0.379454 0.395868 0.135 Uiso 0.88 1 calc R U P D 2
C10 C 0.0823(6) 0.4678(11) 0.2595(4) 0.0641(16) Uani 1 1 d . U . . .
H10 H 0.096125 0.496208 0.317692 0.077 Uiso 1 1 calc R U . . .
C11 C 0.1881(7) 0.4847(11) 0.2146(6) 0.089(2) Uani 1 1 d . U . . .
H11A H 0.273227 0.482911 0.267631 0.133 Uiso 1 1 calc R U . . .
H11B H 0.172525 0.526820 0.186462 0.133 Uiso 1 1 calc R U . . .
H11C H 0.183940 0.454942 0.161822 0.133 Uiso 1 1 calc R U . . .
C12 C -0.0520(7) 0.4833(11) 0.1809(5) 0.0756(18) Uani 1 1 d . U . . .
H12A H -0.057964 0.528704 0.168207 0.091 Uiso 1 1 calc R U . . .
H12B H -0.062344 0.462064 0.117279 0.091 Uiso 1 1 calc R U . . .
C13 C 0.0920(6) 0.3533(10) 0.2235(4) 0.0574(15) Uani 1 1 d . U . . .
H13A H 0.180827 0.348848 0.225242 0.069 Uiso 1 1 calc R U . . .
H13B H 0.037456 0.367232 0.155522 0.069 Uiso 1 1 calc R U . . .
C14 C 0.0445(5) 0.2902(10) 0.2440(4) 0.0492(13) Uani 1 1 d . U . . .
C15 C -0.0858(5) 0.2816(11) 0.2336(4) 0.0534(14) Uani 1 1 d . U . . .
C16 C -0.1336(6) 0.2223(11) 0.2428(4) 0.0604(16) Uani 1 1 d . U . . .
C17 C -0.0490(6) 0.1714(11) 0.2662(4) 0.0618(15) Uani 1 1 d . U . . .
H17 H -0.081077 0.131455 0.273266 0.074 Uiso 1 1 calc R U . . .
C18 C 0.0815(6) 0.1774(10) 0.2797(4) 0.0559(15) Uani 1 1 d . U . . .
C19 C 0.1259(6) 0.2375(11) 0.2687(4) 0.0563(15) Uani 1 1 d . U . . .
H19 H 0.213861 0.242726 0.278133 0.068 Uiso 1 1 calc R U . . .
C20 C -0.2757(6) 0.2146(11) 0.2307(6) 0.099(2) Uani 1 1 d . U . . .
H20A H -0.292579 0.238898 0.282398 0.148 Uiso 1 1 calc R U . . .
H20B H -0.293810 0.170630 0.237569 0.148 Uiso 1 1 calc R U . . .
H20C H -0.330932 0.229579 0.164495 0.148 Uiso 1 1 calc R U . . .
C21 C 0.1727(7) 0.1207(11) 0.3069(5) 0.085(2) Uani 1 1 d . U . . .
H21A H 0.231479 0.124139 0.376664 0.127 Uiso 1 1 calc R U . . .
H21B H 0.222209 0.119486 0.263012 0.127 Uiso 1 1 calc R U . . .
H21C H 0.122242 0.082367 0.298412 0.127 Uiso 1 1 calc R U . . .
C22 C 0.4230(5) 0.3335(10) 0.1768(4) 0.0464(13) Uani 1 1 d . U . . .
C23 C 0.4843(5) 0.3863(11) 0.2346(4) 0.0547(14) Uani 1 1 d . U . . .
C24 C 0.5459(6) 0.3839(11) 0.3388(5) 0.0678(17) Uani 1 1 d . U . . .
C25 C 0.5477(6) 0.3262(11) 0.3857(5) 0.0704(17) Uani 1 1 d . U . . .
H25 H 0.588469 0.323978 0.456284 0.085 Uiso 1 1 calc R U . . .
C26 C 0.4920(6) 0.2714(11) 0.3333(5) 0.0640(16) Uani 1 1 d . U . . .
C27 C 0.4304(5) 0.2767(11) 0.2283(4) 0.0529(14) Uani 1 1 d . U . . .
H27 H 0.392447 0.240625 0.190928 0.064 Uiso 1 1 calc R U . . .
C28 C 0.6098(9) 0.4430(11) 0.3980(5) 0.113(3) Uani 1 1 d . U . . .
H28A H 0.689061 0.452002 0.386338 0.169 Uiso 1 1 calc R U . . .
H28B H 0.629837 0.436096 0.469534 0.169 Uiso 1 1 calc R U . . .
H28C H 0.550814 0.478333 0.375415 0.169 Uiso 1 1 calc R U . . .
C29 C 0.5000(7) 0.2100(11) 0.3871(5) 0.092(2) Uani 1 1 d . U . . .
H29A H 0.589508 0.201581 0.429316 0.138 Uiso 1 1 calc R U . . .
H29B H 0.467978 0.176540 0.337867 0.138 Uiso 1 1 calc R U . . .
H29C H 0.447735 0.212172 0.428855 0.138 Uiso 1 1 calc R U . . .
C30 C 0.3477(5) 0.3392(10) 0.0648(4) 0.0514(14) Uani 1 1 d . U . . .
H30A H 0.333417 0.297152 0.034666 0.062 Uiso 1 1 calc R U . . .
H30B H 0.262601 0.357688 0.054167 0.062 Uiso 1 1 calc R U . . .
C31 C 0.5361(5) 0.3475(11) 0.0103(4) 0.0567(15) Uani 1 1 d . U . . .
H31 H 0.586497 0.334305 0.080542 0.068 Uiso 1 1 calc R U . . .
C32 C 0.5146(7) 0.2887(11) -0.0551(5) 0.085(2) Uani 1 1 d . U . . .
H32A H 0.461270 0.259136 -0.035546 0.128 Uiso 1 1 calc R U . . .
H32B H 0.597615 0.269450 -0.045727 0.128 Uiso 1 1 calc R U . . .
H32C H 0.471328 0.300031 -0.125527 0.128 Uiso 1 1 calc R U . . .
C33 C 0.6213(6) 0.3945(11) -0.0196(5) 0.0668(16) Uani 1 1 d . U . . .
H33A H 0.708710 0.376908 -0.000591 0.080 Uiso 1 1 calc R U . . .
H33B H 0.586128 0.399436 -0.093192 0.080 Uiso 1 1 calc R U . . .
C34 C 0.3251(5) 0.4005(11) -0.0877(4) 0.0560(14) Uani 1 1 d . U . . .
H34A H 0.273178 0.364761 -0.124227 0.067 Uiso 1 1 calc R U . . .
H34B H 0.374825 0.416456 -0.127238 0.067 Uiso 1 1 calc R U . . .
C35 C 0.2348(5) 0.4522(11) -0.0771(4) 0.0524(14) Uani 1 1 d . U . . .
C36 C 0.2805(6) 0.5120(11) -0.0433(4) 0.0610(15) Uani 1 1 d . U . . .
C37 C 0.1966(7) 0.5595(11) -0.0322(5) 0.0718(18) Uani 1 1 d . U . . .
C38 C 0.0660(7) 0.5438(11) -0.0576(5) 0.0733(18) Uani 1 1 d . U . . .
H38 H 0.009340 0.574878 -0.051068 0.088 Uiso 1 1 calc R U . . .
C39 C 0.0158(6) 0.4854(11) -0.0916(4) 0.0609(15) Uani 1 1 d . U . . .
C40 C 0.1025(6) 0.4396(11) -0.1002(4) 0.0558(14) Uani 1 1 d . U . . .
H40 H 0.070947 0.399098 -0.122135 0.067 Uiso 1 1 calc R U . . .
C41 C 0.2509(8) 0.6239(11) 0.0062(7) 0.109(3) Uani 1 1 d . U . . .
H41A H 0.181921 0.650624 0.010234 0.163 Uiso 1 1 calc R U . . .
H41B H 0.287475 0.642467 -0.039795 0.163 Uiso 1 1 calc R U . . .
H41C H 0.317900 0.619886 0.072722 0.163 Uiso 1 1 calc R U . . .
C42 C -0.1282(6) 0.4704(11) -0.1206(5) 0.0822(19) Uani 1 1 d . U . . .
H42A H -0.165138 0.497901 -0.083734 0.123 Uiso 1 1 calc R U . . .
H42B H -0.138090 0.426978 -0.103728 0.123 Uiso 1 1 calc R U . . .
H42C H -0.172621 0.476738 -0.192565 0.123 Uiso 1 1 calc R U . . .
C43 C 0.8816(6) 0.7346(10) 0.1971(4) 0.0533(14) Uani 1 1 d . U . . .
C44 C 0.7965(6) 0.6890(11) 0.1347(4) 0.0553(14) Uani 1 1 d . U . . .
C45 C 0.8002(6) 0.6727(10) 0.0397(4) 0.0611(15) Uani 1 1 d . U . . .
C46 C 0.8956(7) 0.7019(11) 0.0107(4) 0.0633(15) Uani 1 1 d . U . . .
H46 H 0.900298 0.691318 -0.052011 0.076 Uiso 1 1 calc R U . . .
C47 C 0.9833(6) 0.7461(10) 0.0712(4) 0.0596(16) Uani 1 1 d . U . . .
C48 C 0.9750(6) 0.7611(10) 0.1644(4) 0.0571(15) Uani 1 1 d . U . . .
H48 H 1.034384 0.789957 0.206683 0.069 Uiso 1 1 calc R U . . .
C49 C 0.7064(7) 0.6247(11) -0.0256(5) 0.086(2) Uani 1 1 d . U . . .
H49A H 0.717089 0.621638 -0.090172 0.130 Uiso 1 1 calc R U . . .
H49B H 0.618362 0.637503 -0.036232 0.130 Uiso 1 1 calc R U . . .
H49C H 0.723607 0.584100 0.007805 0.130 Uiso 1 1 calc R U . . .
C50 C 1.0855(6) 0.7774(11) 0.0383(5) 0.082(2) Uani 1 1 d . U . . .
H50A H 1.073770 0.822634 0.036545 0.124 Uiso 1 1 calc R U . . .
H50B H 1.076357 0.762546 -0.028503 0.124 Uiso 1 1 calc R U . . .
H50C H 1.171289 0.766944 0.085832 0.124 Uiso 1 1 calc R U . . .
C51 C 0.8662(6) 0.7547(10) 0.2941(4) 0.0594(15) Uani 1 1 d . U . . .
H51A H 0.940447 0.780833 0.333177 0.071 Uiso 1 1 calc R U . . .
H51B H 0.787767 0.780488 0.277673 0.071 Uiso 1 1 calc R U . . .
C52 C 0.9789(6) 0.6628(11) 0.3959(4) 0.0722(17) Uani 1 1 d . U . . .
H52 H 1.005334 0.655775 0.337307 0.087 Uiso 1 1 calc R U . . .
C53 C 1.0949(7) 0.6958(11) 0.4772(5) 0.106(2) Uani 1 1 d . U . . .
H53A H 1.119802 0.732478 0.447903 0.160 Uiso 1 1 calc R U . . .
H53B H 1.167492 0.666966 0.501555 0.160 Uiso 1 1 calc R U . . .
H53C H 1.070013 0.708773 0.533025 0.160 Uiso 1 1 calc R U . . .
C54 C 0.9581(8) 0.5979(11) 0.4322(6) 0.094(2) Uani 1 1 d . U . . .
H54A H 1.040257 0.574799 0.453847 0.113 Uiso 1 1 calc R U . . .
H54B H 0.932915 0.602607 0.491209 0.113 Uiso 1 1 calc R U . . .
C55 C 0.8089(6) 0.7229(11) 0.4381(4) 0.0620(16) Uani 1 1 d . U . . .
H55A H 0.852494 0.762374 0.466724 0.074 Uiso 1 1 calc R U . . .
H55B H 0.830969 0.691716 0.492519 0.074 Uiso 1 1 calc R U . . .
C56 C 0.6639(6) 0.7332(11) 0.3962(4) 0.0533(14) Uani 1 1 d . U . . .
C57 C 0.5789(7) 0.6817(11) 0.3764(4) 0.0659(16) Uani 1 1 d . U . . .
C58 C 0.4448(7) 0.6896(11) 0.3400(5) 0.084(2) Uani 1 1 d . U . . .
C59 C 0.3946(7) 0.7506(11) 0.3213(5) 0.088(2) Uani 1 1 d . U . . .
H59 H 0.304229 0.756372 0.295794 0.106 Uiso 1 1 calc R U . . .
C60 C 0.4764(7) 0.8037(11) 0.3398(5) 0.0753(18) Uani 1 1 d . U . . .
C61 C 0.6099(6) 0.7934(11) 0.3777(4) 0.0629(15) Uani 1 1 d . U . . .
H61 H 0.665715 0.828303 0.391280 0.075 Uiso 1 1 calc R U . . .
C62 C 0.3537(8) 0.6335(11) 0.3245(8) 0.141(4) Uani 1 1 d . U . . .
H62A H 0.380228 0.600409 0.289148 0.211 Uiso 1 1 calc R U . . .
H62B H 0.265802 0.646345 0.284900 0.211 Uiso 1 1 calc R U . . .
H62C H 0.357359 0.617961 0.389668 0.211 Uiso 1 1 calc R U . . .
C63 C 0.4173(8) 0.8690(11) 0.3187(6) 0.109(3) Uani 1 1 d . U . . .
H63A H 0.334974 0.867118 0.262488 0.163 Uiso 1 1 calc R U . . .
H63B H 0.475646 0.897008 0.302031 0.163 Uiso 1 1 calc R U . . .
H63C H 0.403654 0.884521 0.378220 0.163 Uiso 1 1 calc R U . . .
N1 N 0.0898(4) 0.4024(10) 0.2984(3) 0.0519(11) Uani 1 1 d D U . . .
N2 N 0.4158(4) 0.3790(10) 0.0123(3) 0.0473(11) Uani 1 1 d . U . . .
N3 N 0.8568(4) 0.7004(10) 0.3572(3) 0.0544(12) Uani 1 1 d . U . . .
O2 O -0.1554(4) 0.4644(10) 0.2133(4) 0.0831(13) Uani 1 1 d . U . . .
H2 H -0.150916 0.484612 0.264266 0.125 Uiso 1 1 calc R U . . .
O3 O -0.1743(4) 0.3311(10) 0.2073(3) 0.0754(12) Uani 1 1 d . U . . .
H3 H -0.135768 0.364581 0.228368 0.113 Uiso 1 1 calc R U . . .
O4 O 0.4834(4) 0.4430(10) 0.1860(3) 0.0741(12) Uani 1 1 d . U . . .
H4O H 0.458000 0.437078 0.124238 0.111 Uiso 1 1 calc R U . . .
O5 O 0.4102(4) 0.5280(10) -0.0206(4) 0.0801(13) Uani 1 1 d . U . . .
H5 H 0.433208 0.553446 0.026884 0.120 Uiso 1 1 calc R U . . .
O6 O 0.6305(4) 0.4552(10) 0.0257(3) 0.0763(12) Uani 1 1 d . U . . .
H6O H 0.682570 0.453739 0.084848 0.114 Uiso 1 1 calc R U . . .
O7 O 0.7050(4) 0.6605(10) 0.1652(3) 0.0757(12) Uani 1 1 d . U . . .
H7 H 0.726801 0.663949 0.227297 0.113 Uiso 1 1 calc R U . . .
O8 O 0.8614(6) 0.5620(10) 0.3572(6) 0.124(2) Uani 1 1 d D U . . .
H8 H 0.798039 0.584711 0.327587 0.186 Uiso 1 1 calc DR U . . .
O9 O 0.6322(5) 0.6218(10) 0.3985(4) 0.0928(14) Uani 1 1 d . U . . .
H9 H 0.596243 0.598133 0.350074 0.139 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
O10 H10A 0.8500 . ?
O10 H10B 0.8499 . ?
O10A H10C 0.8501 . ?
O10A H10D 0.8501 . ?
O10B H10E 0.8500 . ?
O10B H10F 0.8500 . ?
C1 C2 1.4123 . ?
C1 C6 1.4421 . ?
C1 C9 1.5037 . ?
C2 O1 1.4046 . ?
C2 C3 1.4273 . ?
C3 C4 1.3703 . ?
C3 C7 1.5435 . ?
C4 C5 1.3957 . ?
C4 H4 0.9300 . ?
C5 C6 1.4212 . ?
C5 C8 1.5475 . ?
C6 H6 0.9300 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 N1 1.550(4) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
O1 H1 0.8200 . ?
C1A C2A 1.3900 . ?
C1A C6A 1.3900 . ?
C1A C9A 1.513(7) . ?
C2A O1A 1.343(6) . ?
C2A C3A 1.3900 . ?
C3A C4A 1.3900 . ?
C3A C7A 1.514(10) . ?
C4A C5A 1.3900 . ?
C4A H4A 0.9300 . ?
C5A C6A 1.3900 . ?
C5A C8A 1.537(10) . ?
C6A H6A 0.9300 . ?
C7A H7A1 0.9600 . ?
C7A H7A2 0.9600 . ?
C7A H7A3 0.9600 . ?
C8A H8A1 0.9600 . ?
C8A H8A2 0.9600 . ?
C8A H8A3 0.9600 . ?
C9A N1 1.473(7) . ?
C9A H9A1 0.9700 . ?
C9A H9A2 0.9700 . ?
O1A H1A 0.8200 . ?
C10 N1 1.472(7) . ?
C10 C12 1.520(8) . ?
C10 C11 1.551(8) . ?
C10 H10 0.9800 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 O2 1.423(8) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 N1 1.482(7) . ?
C13 C14 1.493(8) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 C19 1.387(8) . ?
C14 C15 1.393(7) . ?
C15 C16 1.378(8) . ?
C15 O3 1.379(7) . ?
C16 C17 1.376(8) . ?
C16 C20 1.513(8) . ?
C17 C18 1.379(8) . ?
C17 H17 0.9300 . ?
C18 C19 1.386(8) . ?
C18 C21 1.514(8) . ?
C19 H19 0.9300 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 C27 1.386(8) . ?
C22 C23 1.397(8) . ?
C22 C30 1.493(7) . ?
C23 O4 1.374(7) . ?
C23 C24 1.373(8) . ?
C24 C25 1.378(9) . ?
C24 C28 1.519(10) . ?
C25 C26 1.386(9) . ?
C25 H25 0.9300 . ?
C26 C27 1.387(8) . ?
C26 C29 1.484(9) . ?
C27 H27 0.9300 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 N2 1.487(7) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C31 N2 1.485(7) . ?
C31 C32 1.510(8) . ?
C31 C33 1.521(8) . ?
C31 H31 0.9800 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 O6 1.414(7) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C34 N2 1.466(7) . ?
C34 C35 1.515(8) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C35 C36 1.374(8) . ?
C35 C40 1.391(7) . ?
C36 O5 1.381(7) . ?
C36 C37 1.405(9) . ?
C37 C38 1.383(9) . ?
C37 C41 1.500(9) . ?
C38 C39 1.361(9) . ?
C38 H38 0.9300 . ?
C39 C40 1.389(8) . ?
C39 C42 1.512(8) . ?
C40 H40 0.9300 . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C43 C48 1.382(7) . ?
C43 C44 1.401(8) . ?
C43 C51 1.497(7) . ?
C44 O7 1.366(7) . ?
C44 C45 1.395(8) . ?
C45 C46 1.396(8) . ?
C45 C49 1.494(8) . ?
C46 C47 1.384(8) . ?
C46 H46 0.9300 . ?
C47 C48 1.384(8) . ?
C47 C50 1.511(8) . ?
C48 H48 0.9300 . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 0.9600 . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
C51 N3 1.474(7) . ?
C51 H51A 0.9700 . ?
C51 H51B 0.9700 . ?
C52 N3 1.478(7) . ?
C52 C54 1.504(10) . ?
C52 C53 1.532(10) . ?
C52 H52 0.9800 . ?
C53 H53A 0.9600 . ?
C53 H53B 0.9600 . ?
C53 H53C 0.9600 . ?
C54 O8 1.412(9) . ?
C54 H54A 0.9700 . ?
C54 H54B 0.9700 . ?
C55 N3 1.493(7) . ?
C55 C56 1.496(8) . ?
C55 H55A 0.9700 . ?
C55 H55B 0.9700 . ?
C56 C61 1.384(8) . ?
C56 C57 1.390(8) . ?
C57 O9 1.376(8) . ?
C57 C58 1.379(9) . ?
C58 C59 1.384(11) . ?
C58 C62 1.511(11) . ?
C59 C60 1.397(10) . ?
C59 H59 0.9300 . ?
C60 C61 1.380(9) . ?
C60 C63 1.502(10) . ?
C61 H61 0.9300 . ?
C62 H62A 0.9600 . ?
C62 H62B 0.9600 . ?
C62 H62C 0.9600 . ?
C63 H63A 0.9600 . ?
C63 H63B 0.9600 . ?
C63 H63C 0.9600 . ?
O2 H2 0.8200 . ?
O3 H3 0.8200 . ?
O4 H4O 0.8200 . ?
O5 H5 0.8200 . ?
O6 H6O 0.8200 . ?
O7 H7 0.8200 . ?
O8 H8 0.8200 . ?
O9 H9 0.8200 . ?

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
H10A O10 H10B 104.5 . . ?
H10C O10A H10D 104.5 . . ?
H10E O10B H10F 104.5 . . ?
C2 C1 C6 120.6 . . ?
C2 C1 C9 123.5 . . ?
C6 C1 C9 115.9 . . ?
O1 C2 C1 122.6 . . ?
O1 C2 C3 116.3 . . ?
C1 C2 C3 121.1 . . ?
C4 C3 C2 117.8 . . ?
C4 C3 C7 123.0 . . ?
C2 C3 C7 119.1 . . ?
C3 C4 C5 122.2 . . ?
C3 C4 H4 118.9 . . ?
C5 C4 H4 118.9 . . ?
C4 C5 C6 122.3 . . ?
C4 C5 C8 120.7 . . ?
C6 C5 C8 116.9 . . ?
C5 C6 C1 115.7 . . ?
C5 C6 H6 122.1 . . ?
C1 C6 H6 122.1 . . ?
C3 C7 H7A 109.5 . . ?
C3 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C3 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C5 C8 H8A 109.5 . . ?
C5 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C5 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C1 C9 N1 110.4(5) . . ?
C1 C9 H9A 109.6 . . ?
N1 C9 H9A 109.6 . . ?
C1 C9 H9B 109.6 . . ?
N1 C9 H9B 109.6 . . ?
H9A C9 H9B 108.1 . . ?
C2 O1 H1 109.5 . . ?
C2A C1A C6A 120.0 . . ?
C2A C1A C9A 119.3(4) . . ?
C6A C1A C9A 120.3(4) . . ?
O1A C2A C1A 120.7(4) . . ?
O1A C2A C3A 119.3(4) . . ?
C1A C2A C3A 120.0 . . ?
C4A C3A C2A 120.0 . . ?
C4A C3A C7A 121.6(5) . . ?
C2A C3A C7A 118.4(5) . . ?
C5A C4A C3A 120.0 . . ?
C5A C4A H4A 120.0 . . ?
C3A C4A H4A 120.0 . . ?
C4A C5A C6A 120.0 . . ?
C4A C5A C8A 119.5(7) . . ?
C6A C5A C8A 120.5(7) . . ?
C5A C6A C1A 120.0 . . ?
C5A C6A H6A 120.0 . . ?
C1A C6A H6A 120.0 . . ?
C3A C7A H7A1 109.5 . . ?
C3A C7A H7A2 109.5 . . ?
H7A1 C7A H7A2 109.5 . . ?
C3A C7A H7A3 109.5 . . ?
H7A1 C7A H7A3 109.5 . . ?
H7A2 C7A H7A3 109.5 . . ?
C5A C8A H8A1 109.5 . . ?
C5A C8A H8A2 109.5 . . ?
H8A1 C8A H8A2 109.5 . . ?
C5A C8A H8A3 109.5 . . ?
H8A1 C8A H8A3 109.5 . . ?
H8A2 C8A H8A3 109.5 . . ?
N1 C9A C1A 112.7(5) . . ?
N1 C9A H9A1 109.1 . . ?
C1A C9A H9A1 109.1 . . ?
N1 C9A H9A2 109.1 . . ?
C1A C9A H9A2 109.1 . . ?
H9A1 C9A H9A2 107.8 . . ?
C2A O1A H1A 109.5 . . ?
N1 C10 C12 112.3(5) . . ?
N1 C10 C11 114.7(5) . . ?
C12 C10 C11 108.9(5) . . ?
N1 C10 H10 106.8 . . ?
C12 C10 H10 106.8 . . ?
C11 C10 H10 106.8 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
O2 C12 C10 112.3(5) . . ?
O2 C12 H12A 109.1 . . ?
C10 C12 H12A 109.1 . . ?
O2 C12 H12B 109.1 . . ?
C10 C12 H12B 109.1 . . ?
H12A C12 H12B 107.9 . . ?
N1 C13 C14 112.7(4) . . ?
N1 C13 H13A 109.0 . . ?
C14 C13 H13A 109.0 . . ?
N1 C13 H13B 109.0 . . ?
C14 C13 H13B 109.0 . . ?
H13A C13 H13B 107.8 . . ?
C19 C14 C15 117.6(5) . . ?
C19 C14 C13 121.5(5) . . ?
C15 C14 C13 120.8(5) . . ?
C16 C15 O3 117.1(5) . . ?
C16 C15 C14 121.2(5) . . ?
O3 C15 C14 121.5(5) . . ?
C17 C16 C15 118.8(5) . . ?
C17 C16 C20 121.4(6) . . ?
C15 C16 C20 119.8(6) . . ?
C16 C17 C18 122.4(6) . . ?
C16 C17 H17 118.8 . . ?
C18 C17 H17 118.8 . . ?
C17 C18 C19 117.3(5) . . ?
C17 C18 C21 121.3(6) . . ?
C19 C18 C21 121.5(5) . . ?
C18 C19 C14 122.6(5) . . ?
C18 C19 H19 118.7 . . ?
C14 C19 H19 118.7 . . ?
C16 C20 H20A 109.5 . . ?
C16 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C16 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C27 C22 C23 117.3(5) . . ?
C27 C22 C30 121.7(5) . . ?
C23 C22 C30 120.9(5) . . ?
O4 C23 C24 118.4(6) . . ?
O4 C23 C22 119.2(5) . . ?
C24 C23 C22 122.4(6) . . ?
C23 C24 C25 117.3(6) . . ?
C23 C24 C28 120.2(6) . . ?
C25 C24 C28 122.5(6) . . ?
C24 C25 C26 123.6(5) . . ?
C24 C25 H25 118.2 . . ?
C26 C25 H25 118.2 . . ?
C25 C26 C27 116.7(6) . . ?
C25 C26 C29 121.5(6) . . ?
C27 C26 C29 121.9(7) . . ?
C22 C27 C26 122.6(6) . . ?
C22 C27 H27 118.7 . . ?
C26 C27 H27 118.7 . . ?
C24 C28 H28A 109.5 . . ?
C24 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C24 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C26 C29 H29A 109.5 . . ?
C26 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C26 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
N2 C30 C22 112.7(4) . . ?
N2 C30 H30A 109.1 . . ?
C22 C30 H30A 109.1 . . ?
N2 C30 H30B 109.1 . . ?
C22 C30 H30B 109.1 . . ?
H30A C30 H30B 107.8 . . ?
N2 C31 C32 115.8(5) . . ?
N2 C31 C33 110.7(5) . . ?
C32 C31 C33 109.9(5) . . ?
N2 C31 H31 106.6 . . ?
C32 C31 H31 106.6 . . ?
C33 C31 H31 106.6 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
O6 C33 C31 114.4(5) . . ?
O6 C33 H33A 108.7 . . ?
C31 C33 H33A 108.7 . . ?
O6 C33 H33B 108.7 . . ?
C31 C33 H33B 108.7 . . ?
H33A C33 H33B 107.6 . . ?
N2 C34 C35 111.5(4) . . ?
N2 C34 H34A 109.3 . . ?
C35 C34 H34A 109.3 . . ?
N2 C34 H34B 109.3 . . ?
C35 C34 H34B 109.3 . . ?
H34A C34 H34B 108.0 . . ?
C36 C35 C40 118.2(5) . . ?
C36 C35 C34 121.6(5) . . ?
C40 C35 C34 120.2(5) . . ?
C35 C36 O5 121.2(6) . . ?
C35 C36 C37 121.4(6) . . ?
O5 C36 C37 117.4(6) . . ?
C38 C37 C36 117.3(6) . . ?
C38 C37 C41 123.1(7) . . ?
C36 C37 C41 119.6(7) . . ?
C39 C38 C37 123.7(6) . . ?
C39 C38 H38 118.1 . . ?
C37 C38 H38 118.1 . . ?
C38 C39 C40 117.1(6) . . ?
C38 C39 C42 122.1(6) . . ?
C40 C39 C42 120.8(6) . . ?
C39 C40 C35 122.4(6) . . ?
C39 C40 H40 118.8 . . ?
C35 C40 H40 118.8 . . ?
C37 C41 H41A 109.5 . . ?
C37 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C37 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C39 C42 H42A 109.5 . . ?
C39 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C39 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C48 C43 C44 118.2(5) . . ?
C48 C43 C51 122.2(5) . . ?
C44 C43 C51 119.6(5) . . ?
O7 C44 C45 118.3(5) . . ?
O7 C44 C43 120.1(5) . . ?
C45 C44 C43 121.6(5) . . ?
C46 C45 C44 117.2(5) . . ?
C46 C45 C49 122.6(6) . . ?
C44 C45 C49 120.1(6) . . ?
C47 C46 C45 122.9(5) . . ?
C47 C46 H46 118.6 . . ?
C45 C46 H46 118.6 . . ?
C48 C47 C46 117.7(5) . . ?
C48 C47 C50 120.3(6) . . ?
C46 C47 C50 122.1(6) . . ?
C43 C48 C47 122.4(6) . . ?
C43 C48 H48 118.8 . . ?
C47 C48 H48 118.8 . . ?
C45 C49 H49A 109.5 . . ?
C45 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C45 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C47 C50 H50A 109.5 . . ?
C47 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C47 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
N3 C51 C43 112.7(4) . . ?
N3 C51 H51A 109.1 . . ?
C43 C51 H51A 109.1 . . ?
N3 C51 H51B 109.1 . . ?
C43 C51 H51B 109.1 . . ?
H51A C51 H51B 107.8 . . ?
N3 C52 C54 112.5(6) . . ?
N3 C52 C53 115.2(6) . . ?
C54 C52 C53 110.3(6) . . ?
N3 C52 H52 106.1 . . ?
C54 C52 H52 106.1 . . ?
C53 C52 H52 106.1 . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
O8 C54 C52 113.4(6) . . ?
O8 C54 H54A 108.9 . . ?
C52 C54 H54A 108.9 . . ?
O8 C54 H54B 108.9 . . ?
C52 C54 H54B 108.9 . . ?
H54A C54 H54B 107.7 . . ?
N3 C55 C56 111.4(4) . . ?
N3 C55 H55A 109.4 . . ?
C56 C55 H55A 109.4 . . ?
N3 C55 H55B 109.4 . . ?
C56 C55 H55B 109.4 . . ?
H55A C55 H55B 108.0 . . ?
C61 C56 C57 117.9(6) . . ?
C61 C56 C55 121.8(6) . . ?
C57 C56 C55 120.3(6) . . ?
O9 C57 C58 120.2(6) . . ?
O9 C57 C56 118.0(6) . . ?
C58 C57 C56 121.7(7) . . ?
C57 C58 C59 118.7(7) . . ?
C57 C58 C62 121.1(8) . . ?
C59 C58 C62 120.2(7) . . ?
C58 C59 C60 121.6(6) . . ?
C58 C59 H59 119.2 . . ?
C60 C59 H59 119.2 . . ?
C61 C60 C59 117.7(7) . . ?
C61 C60 C63 122.7(7) . . ?
C59 C60 C63 119.6(7) . . ?
C60 C61 C56 122.5(6) . . ?
C60 C61 H61 118.8 . . ?
C56 C61 H61 118.8 . . ?
C58 C62 H62A 109.5 . . ?
C58 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C58 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C60 C63 H63A 109.5 . . ?
C60 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C60 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C10 N1 C9A 112.7(5) . . ?
C10 N1 C13 113.7(4) . . ?
C9A N1 C13 109.2(5) . . ?
C10 N1 C9 104.6(8) . . ?
C13 N1 C9 108.5(7) . . ?
C34 N2 C31 114.6(4) . . ?
C34 N2 C30 111.3(4) . . ?
C31 N2 C30 111.6(4) . . ?
C51 N3 C52 112.6(4) . . ?
C51 N3 C55 109.5(4) . . ?
C52 N3 C55 114.3(4) . . ?
C12 O2 H2 109.5 . . ?
C15 O3 H3 109.5 . . ?
C23 O4 H4O 109.5 . . ?
C36 O5 H5 109.5 . . ?
C33 O6 H6O 109.5 . . ?
C44 O7 H7 109.5 . . ?
C54 O8 H8 109.5 . . ?
C57 O9 H9 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
C6 C1 C2 O1 175.3 . . . . ?
C9 C1 C2 O1 -5.1 . . . . ?
C6 C1 C2 C3 -4.4 . . . . ?
C9 C1 C2 C3 175.2 . . . . ?
O1 C2 C3 C4 -178.7 . . . . ?
C1 C2 C3 C4 1.0 . . . . ?
O1 C2 C3 C7 -0.4 . . . . ?
C1 C2 C3 C7 179.3 . . . . ?
C2 C3 C4 C5 0.5 . . . . ?
C7 C3 C4 C5 -177.7 . . . . ?
C3 C4 C5 C6 1.4 . . . . ?
C3 C4 C5 C8 -179.9 . . . . ?
C4 C5 C6 C1 -4.5 . . . . ?
C8 C5 C6 C1 176.8 . . . . ?
C2 C1 C6 C5 5.9 . . . . ?
C9 C1 C6 C5 -173.7 . . . . ?
C2 C1 C9 N1 41.5(7) . . . . ?
C6 C1 C9 N1 -138.9(7) . . . . ?
C6A C1A C2A O1A -178.7(5) . . . . ?
C9A C1A C2A O1A -5.4(5) . . . . ?
C6A C1A C2A C3A 0.0 . . . . ?
C9A C1A C2A C3A 173.4(4) . . . . ?
O1A C2A C3A C4A 178.7(5) . . . . ?
C1A C2A C3A C4A 0.0 . . . . ?
O1A C2A C3A C7A -1.7(6) . . . . ?
C1A C2A C3A C7A 179.5(6) . . . . ?
C2A C3A C4A C5A 0.0 . . . . ?
C7A C3A C4A C5A -179.5(6) . . . . ?
C3A C4A C5A C6A 0.0 . . . . ?
C3A C4A C5A C8A -179.5(6) . . . . ?
C4A C5A C6A C1A 0.0 . . . . ?
C8A C5A C6A C1A 179.5(6) . . . . ?
C2A C1A C6A C5A 0.0 . . . . ?
C9A C1A C6A C5A -173.3(5) . . . . ?
C2A C1A C9A N1 57.0(6) . . . . ?
C6A C1A C9A N1 -129.7(4) . . . . ?
N1 C10 C12 O2 47.1(7) . . . . ?
C11 C10 C12 O2 175.3(5) . . . . ?
N1 C13 C14 C19 -116.8(5) . . . . ?
N1 C13 C14 C15 66.7(6) . . . . ?
C19 C14 C15 C16 -3.0(8) . . . . ?
C13 C14 C15 C16 173.7(5) . . . . ?
C19 C14 C15 O3 -178.7(5) . . . . ?
C13 C14 C15 O3 -2.0(8) . . . . ?
O3 C15 C16 C17 178.2(5) . . . . ?
C14 C15 C16 C17 2.4(8) . . . . ?
O3 C15 C16 C20 -3.9(8) . . . . ?
C14 C15 C16 C20 -179.8(6) . . . . ?
C15 C16 C17 C18 -0.8(8) . . . . ?
C20 C16 C17 C18 -178.6(5) . . . . ?
C16 C17 C18 C19 0.0(8) . . . . ?
C16 C17 C18 C21 179.1(5) . . . . ?
C17 C18 C19 C14 -0.7(8) . . . . ?
C21 C18 C19 C14 -179.8(5) . . . . ?
C15 C14 C19 C18 2.1(8) . . . . ?
C13 C14 C19 C18 -174.5(5) . . . . ?
C27 C22 C23 O4 177.7(4) . . . . ?
C30 C22 C23 O4 -5.0(7) . . . . ?
C27 C22 C23 C24 -2.4(7) . . . . ?
C30 C22 C23 C24 174.9(5) . . . . ?
O4 C23 C24 C25 -178.8(5) . . . . ?
C22 C23 C24 C25 1.2(8) . . . . ?
O4 C23 C24 C28 0.6(8) . . . . ?
C22 C23 C24 C28 -179.4(6) . . . . ?
C23 C24 C25 C26 0.5(9) . . . . ?
C28 C24 C25 C26 -178.9(6) . . . . ?
C24 C25 C26 C27 -0.9(8) . . . . ?
C24 C25 C26 C29 178.2(6) . . . . ?
C23 C22 C27 C26 1.9(7) . . . . ?
C30 C22 C27 C26 -175.4(5) . . . . ?
C25 C26 C27 C22 -0.3(8) . . . . ?
C29 C26 C27 C22 -179.4(5) . . . . ?
C27 C22 C30 N2 -139.8(5) . . . . ?
C23 C22 C30 N2 43.0(6) . . . . ?
N2 C31 C33 O6 41.4(6) . . . . ?
C32 C31 C33 O6 170.6(5) . . . . ?
N2 C34 C35 C36 69.7(6) . . . . ?
N2 C34 C35 C40 -109.3(5) . . . . ?
C40 C35 C36 O5 -178.9(5) . . . . ?
C34 C35 C36 O5 2.1(8) . . . . ?
C40 C35 C36 C37 -0.1(8) . . . . ?
C34 C35 C36 C37 -179.1(5) . . . . ?
C35 C36 C37 C38 -0.5(9) . . . . ?
O5 C36 C37 C38 178.3(5) . . . . ?
C35 C36 C37 C41 179.2(6) . . . . ?
O5 C36 C37 C41 -1.9(9) . . . . ?
C36 C37 C38 C39 0.4(9) . . . . ?
C41 C37 C38 C39 -179.4(6) . . . . ?
C37 C38 C39 C40 0.4(9) . . . . ?
C37 C38 C39 C42 -178.8(6) . . . . ?
C38 C39 C40 C35 -1.1(8) . . . . ?
C42 C39 C40 C35 178.1(5) . . . . ?
C36 C35 C40 C39 1.0(8) . . . . ?
C34 C35 C40 C39 179.9(5) . . . . ?
C48 C43 C44 O7 178.3(5) . . . . ?
C51 C43 C44 O7 -3.8(8) . . . . ?
C48 C43 C44 C45 -3.3(8) . . . . ?
C51 C43 C44 C45 174.6(5) . . . . ?
O7 C44 C45 C46 -179.3(5) . . . . ?
C43 C44 C45 C46 2.2(8) . . . . ?
O7 C44 C45 C49 -0.5(8) . . . . ?
C43 C44 C45 C49 -179.0(5) . . . . ?
C44 C45 C46 C47 -0.7(8) . . . . ?
C49 C45 C46 C47 -179.5(5) . . . . ?
C45 C46 C47 C48 0.3(8) . . . . ?
C45 C46 C47 C50 -179.8(5) . . . . ?
C44 C43 C48 C47 2.8(8) . . . . ?
C51 C43 C48 C47 -175.0(5) . . . . ?
C46 C47 C48 C43 -1.3(8) . . . . ?
C50 C47 C48 C43 178.7(5) . . . . ?
C48 C43 C51 N3 -132.7(5) . . . . ?
C44 C43 C51 N3 49.5(7) . . . . ?
N3 C52 C54 O8 56.1(8) . . . . ?
C53 C52 C54 O8 -173.9(6) . . . . ?
N3 C55 C56 C61 -104.6(6) . . . . ?
N3 C55 C56 C57 76.5(6) . . . . ?
C61 C56 C57 O9 -177.5(5) . . . . ?
C55 C56 C57 O9 1.4(8) . . . . ?
C61 C56 C57 C58 -0.4(8) . . . . ?
C55 C56 C57 C58 178.5(5) . . . . ?
O9 C57 C58 C59 178.2(6) . . . . ?
C56 C57 C58 C59 1.1(9) . . . . ?
O9 C57 C58 C62 0.6(9) . . . . ?
C56 C57 C58 C62 -176.5(6) . . . . ?
C57 C58 C59 C60 -0.9(10) . . . . ?
C62 C58 C59 C60 176.7(7) . . . . ?
C58 C59 C60 C61 -0.1(10) . . . . ?
C58 C59 C60 C63 -179.7(6) . . . . ?
C59 C60 C61 C56 0.9(9) . . . . ?
C63 C60 C61 C56 -179.5(6) . . . . ?
C57 C56 C61 C60 -0.6(8) . . . . ?
C55 C56 C61 C60 -179.6(5) . . . . ?
C12 C10 N1 C9A -162.7(5) . . . . ?
C11 C10 N1 C9A 72.3(6) . . . . ?
C12 C10 N1 C13 72.4(6) . . . . ?
C11 C10 N1 C13 -52.6(6) . . . . ?
C12 C10 N1 C9 -169.4(5) . . . . ?
C11 C10 N1 C9 65.5(6) . . . . ?
C1A C9A N1 C10 66.2(6) . . . . ?
C1A C9A N1 C13 -166.5(5) . . . . ?
C14 C13 N1 C10 -156.1(5) . . . . ?
C14 C13 N1 C9A 77.1(6) . . . . ?
C14 C13 N1 C9 88.0(7) . . . . ?
C1 C9 N1 C10 73.4(4) . . . . ?
C1 C9 N1 C13 -164.9(3) . . . . ?
C35 C34 N2 C31 -158.4(4) . . . . ?
C35 C34 N2 C30 73.8(6) . . . . ?
C32 C31 N2 C34 -59.7(7) . . . . ?
C33 C31 N2 C34 66.2(6) . . . . ?
C32 C31 N2 C30 67.9(6) . . . . ?
C33 C31 N2 C30 -166.1(4) . . . . ?
C22 C30 N2 C34 -161.9(4) . . . . ?
C22 C30 N2 C31 68.6(6) . . . . ?
C43 C51 N3 C52 65.5(6) . . . . ?
C43 C51 N3 C55 -166.1(5) . . . . ?
C54 C52 N3 C51 -162.7(5) . . . . ?
C53 C52 N3 C51 69.8(6) . . . . ?
C54 C52 N3 C55 71.5(7) . . . . ?
C53 C52 N3 C55 -56.0(7) . . . . ?
C56 C55 N3 C51 78.6(6) . . . . ?
C56 C55 N3 C52 -153.9(5) . . . . ?

_refine_diff_density_max         0.114
_refine_diff_density_min         -0.155
_refine_diff_density_rms         0.031




# start Validation Reply Form

_vrf_THETM01_SND245ligand1       
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: The data above 40 deg is noise and thus cut off.
;
_vrf_PLAT089_SND245ligand1       
;
PROBLEM: Poor Data / Parameter Ratio (Zmax < 18) ........       4.09 Note  
RESPONSE: The data is very poor due to very weak diffraction. Moreover,
the structure has solvent and phenyl disorder.
;
_vrf_PLAT340_SND245ligand1       
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............     0.0211 Ang.  
RESPONSE: The data is very poor due to very weak diffraction.
;
# end Validation Reply Form
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_SND420Z_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2118218'
loop_
_audit_author_name
_audit_author_address
'Pabitra Baran Chatterjee'
;Central Salt and Marine Chemicals Research Institute, Bhavnagar
India
;
_audit_update_record             
;
2022-06-15 deposited with the CCDC.	2022-07-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C21 H26 N O4 V, C2 H3 N'
_chemical_formula_sum            'C23 H29 N2 O4 V'
_chemical_formula_weight         448.42

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'
V V 0.3005 0.5294 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

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

_cell_length_a                   8.4626(5)
_cell_length_b                   11.4719(7)
_cell_length_c                   22.4492(15)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2179.4(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9847
_cell_measurement_theta_min      2.54
_cell_measurement_theta_max      30.53

_exptl_crystal_description       rectangular
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.367
_exptl_crystal_F_000             944
_exptl_transmission_factor_min   0.6822
_exptl_transmission_factor_max   0.7461
_exptl_crystal_size_max          0.323
_exptl_crystal_size_mid          0.184
_exptl_crystal_size_min          0.06
_exptl_absorpt_coefficient_mu    0.487
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   'MULTI SCAN'
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'MICRO FOCUS TUBE'
_diffrn_measurement_device_type  'Bruker D8 Quest'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            136998
_diffrn_reflns_av_unetI/netI     0.0234
_diffrn_reflns_av_R_equivalents  0.0777
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         2.539
_diffrn_reflns_theta_max         30.695
_diffrn_reflns_theta_full        25.242
_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             6774
_reflns_number_gt                6319
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.775
_reflns_Friedel_fraction_max     1.000
_reflns_Friedel_fraction_full    1.000

_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 APEX4'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_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)+(0.0287P)²+0.7642P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 2687 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.019(4)
_chemical_absolute_configuration rm
_refine_ls_number_reflns         6774
_refine_ls_number_parameters     277
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0307
_refine_ls_R_factor_gt           0.0260
_refine_ls_wR_factor_ref         0.0665
_refine_ls_wR_factor_gt          0.0634
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_restrained_S_all      1.060
_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
V001 V 0.52630(3) 0.68725(3) 0.40995(2) 0.01150(6) Uani 1 1 d . . . . .
O1 O 0.48013(15) 0.84040(10) 0.40204(6) 0.0150(2) Uani 1 1 d . . . . .
O2 O 0.53737(15) 0.60160(11) 0.34201(6) 0.0147(2) Uani 1 1 d . . . . .
O3 O 0.47101(16) 0.61515(11) 0.47754(6) 0.0155(2) Uani 1 1 d . . . . .
O4 O 0.71220(14) 0.69831(12) 0.42437(6) 0.0162(2) Uani 1 1 d . . . . .
N1 N 0.25065(16) 0.66014(13) 0.39758(6) 0.0118(3) Uani 1 1 d . . . . .
N2 N 0.8241(3) 0.2169(2) 0.51673(13) 0.0451(6) Uani 1 1 d . . . . .
C1 C 0.3581(2) 0.91201(15) 0.38804(8) 0.0134(3) Uani 1 1 d . . . . .
C9 C 0.28380(19) 0.53918(15) 0.30669(7) 0.0124(3) Uani 1 1 d . . . . .
C10 C 0.1953(2) 0.45604(16) 0.27626(8) 0.0137(3) Uani 1 1 d . . . . .
H00H H 0.084193 0.465983 0.273054 0.016 Uiso 1 1 calc R U . . .
C11 C 0.2656(2) 0.35872(16) 0.25040(8) 0.0143(3) Uani 1 1 d . . . . .
C12 C 0.4297(2) 0.34641(17) 0.25587(8) 0.0153(3) Uani 1 1 d . . . . .
H00I H 0.479154 0.280169 0.238636 0.018 Uiso 1 1 calc R U . . .
C13 C 0.5226(2) 0.42757(15) 0.28557(7) 0.0140(3) Uani 1 1 d . . . . .
C14 C 0.44779(19) 0.52416(16) 0.31150(8) 0.0130(3) Uani 1 1 d . . . . .
C15 C 0.2251(2) 0.55379(15) 0.43438(8) 0.0131(3) Uani 1 1 d . . . . .
H15 H 0.274772 0.487077 0.412671 0.016 Uiso 1 1 calc R U . . .
C16 C 0.0533(2) 0.52026(17) 0.44674(9) 0.0191(4) Uani 1 1 d . . . . .
H00U H 0.050131 0.445164 0.467515 0.029 Uiso 1 1 calc R U . . .
H00V H -0.004164 0.513946 0.408971 0.029 Uiso 1 1 calc R U . . .
H00W H 0.003797 0.580171 0.471641 0.029 Uiso 1 1 calc R U . . .
C17 C 0.3180(2) 0.57136(16) 0.49146(8) 0.0151(3) Uani 1 1 d . . . . .
H00F H 0.261869 0.627138 0.517623 0.018 Uiso 1 1 calc R U . . .
H00G H 0.327661 0.496310 0.512922 0.018 Uiso 1 1 calc R U . . .
C18 C 0.5641(2) 1.06507(18) 0.36564(9) 0.0192(4) Uani 1 1 d . . . . .
H00K H 0.567483 1.148334 0.355968 0.029 Uiso 1 1 calc R U . . .
H00L H 0.618435 1.020777 0.334428 0.029 Uiso 1 1 calc R U . . .
H00M H 0.616722 1.051740 0.403934 0.029 Uiso 1 1 calc R U . . .
C19 C -0.0192(2) 1.15401(17) 0.35168(10) 0.0221(4) Uani 1 1 d . . . . .
H00X H -0.087758 1.157295 0.386816 0.033 Uiso 1 1 calc R U . . .
H00Y H -0.081052 1.129132 0.317043 0.033 Uiso 1 1 calc R U . . .
H00Z H 0.025622 1.231390 0.344138 0.033 Uiso 1 1 calc R U . . .
C20 C 0.1680(2) 0.26972(17) 0.21798(9) 0.0198(4) Uani 1 1 d . . . . .
H00R H 0.190819 0.192003 0.233943 0.030 Uiso 1 1 calc R U . . .
H00S H 0.193989 0.271710 0.175451 0.030 Uiso 1 1 calc R U . . .
H00T H 0.055631 0.287336 0.223387 0.030 Uiso 1 1 calc R U . . .
C21 C 0.6996(2) 0.41305(18) 0.28935(9) 0.0191(4) Uani 1 1 d . . . . .
H00O H 0.738192 0.447827 0.326482 0.029 Uiso 1 1 calc R U . . .
H00P H 0.749523 0.451998 0.255356 0.029 Uiso 1 1 calc R U . . .
H00Q H 0.726104 0.329894 0.288679 0.029 Uiso 1 1 calc R U . . .
C22 C 0.7625(3) 0.2973(2) 0.49868(11) 0.0287(5) Uani 1 1 d . . . . .
C00U C 0.6823(3) 0.4003(2) 0.47697(12) 0.0313(5) Uani 1 1 d . . . . .
H010 H 0.727586 0.423332 0.438549 0.047 Uiso 1 1 calc R U . . .
H011 H 0.695477 0.463932 0.505667 0.047 Uiso 1 1 calc R U . . .
H012 H 0.569578 0.383386 0.471975 0.047 Uiso 1 1 calc R U . . .
C2 C 0.3949(2) 1.02571(16) 0.36963(8) 0.0149(3) Uani 1 1 d . . . . .
C3 C 0.2709(2) 1.10188(16) 0.35743(8) 0.0163(3) Uani 1 1 d . . . . .
H00J H 0.294366 1.179264 0.345249 0.020 Uiso 1 1 calc R U . . .
C4 C 0.1130(2) 1.06792(16) 0.36256(8) 0.0158(3) Uani 1 1 d . . . . .
C5 C 0.0803(2) 0.95423(16) 0.38028(8) 0.0148(3) Uani 1 1 d . . . . .
H00N H -0.026624 0.929542 0.383112 0.018 Uiso 1 1 calc R U . . .
C6 C 0.2007(2) 0.87571(15) 0.39396(8) 0.0132(3) Uani 1 1 d . . . . .
C7 C 0.1617(2) 0.76097(15) 0.42206(8) 0.0138(3) Uani 1 1 d . . . . .
H00D H 0.183082 0.766318 0.465328 0.017 Uiso 1 1 calc R U . . .
H00E H 0.047292 0.746079 0.416997 0.017 Uiso 1 1 calc R U . . .
C8 C 0.2055(2) 0.64266(16) 0.33451(8) 0.0134(3) Uani 1 1 d . . . . .
H8 H 0.233790 0.713303 0.311540 0.016 Uiso 1 1 calc R U . . .
H00C H 0.089459 0.632739 0.332059 0.016 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
V001 O4 1.6112(13) . ?
V001 O3 1.7904(13) . ?
V001 O1 1.8086(12) . ?
V001 O2 1.8167(13) . ?
V001 N1 2.3697(15) . ?
O1 C1 1.356(2) . ?
O2 C14 1.354(2) . ?
O3 C17 1.424(2) . ?
N1 C8 1.480(2) . ?
N1 C7 1.485(2) . ?
N1 C15 1.489(2) . ?
N2 C22 1.135(3) . ?
C1 C6 1.402(2) . ?
C1 C2 1.403(3) . ?
C9 C10 1.392(2) . ?
C9 C14 1.403(2) . ?
C9 C8 1.496(2) . ?
C10 C11 1.392(2) . ?
C11 C12 1.401(2) . ?
C11 C20 1.501(3) . ?
C12 C13 1.389(2) . ?
C13 C14 1.403(2) . ?
C13 C21 1.510(2) . ?
C15 C17 1.517(2) . ?
C15 C16 1.529(2) . ?
C18 C2 1.504(2) . ?
C19 C4 1.512(3) . ?
C22 C00U 1.447(3) . ?
C2 C3 1.393(2) . ?
C3 C4 1.396(3) . ?
C4 C5 1.391(3) . ?
C5 C6 1.394(2) . ?
C6 C7 1.496(2) . ?

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
O4 V001 O3 96.97(6) . . ?
O4 V001 O1 98.87(6) . . ?
O3 V001 O1 118.39(6) . . ?
O4 V001 O2 99.26(6) . . ?
O3 V001 O2 118.37(6) . . ?
O1 V001 O2 117.01(6) . . ?
O4 V001 N1 174.32(6) . . ?
O3 V001 N1 77.37(6) . . ?
O1 V001 N1 84.45(5) . . ?
O2 V001 N1 83.19(6) . . ?
C1 O1 V001 140.85(11) . . ?
C14 O2 V001 138.66(11) . . ?
C17 O3 V001 125.93(11) . . ?
C8 N1 C7 109.18(13) . . ?
C8 N1 C15 112.47(14) . . ?
C7 N1 C15 111.05(13) . . ?
C8 N1 V001 112.59(10) . . ?
C7 N1 V001 110.68(10) . . ?
C15 N1 V001 100.69(10) . . ?
O1 C1 C6 121.44(16) . . ?
O1 C1 C2 117.53(15) . . ?
C6 C1 C2 120.99(16) . . ?
C10 C9 C14 119.07(16) . . ?
C10 C9 C8 120.69(15) . . ?
C14 C9 C8 120.24(15) . . ?
C11 C10 C9 121.65(15) . . ?
C10 C11 C12 117.88(16) . . ?
C10 C11 C20 120.87(16) . . ?
C12 C11 C20 121.25(17) . . ?
C13 C12 C11 122.37(17) . . ?
C12 C13 C14 118.27(16) . . ?
C12 C13 C21 120.97(16) . . ?
C14 C13 C21 120.76(16) . . ?
O2 C14 C13 118.41(15) . . ?
O2 C14 C9 120.82(15) . . ?
C13 C14 C9 120.76(16) . . ?
N1 C15 C17 106.53(14) . . ?
N1 C15 C16 116.41(14) . . ?
C17 C15 C16 111.90(15) . . ?
O3 C17 C15 109.45(14) . . ?
N2 C22 C00U 178.7(3) . . ?
C3 C2 C1 118.28(16) . . ?
C3 C2 C18 121.16(17) . . ?
C1 C2 C18 120.52(16) . . ?
C2 C3 C4 121.98(17) . . ?
C5 C4 C3 118.42(16) . . ?
C5 C4 C19 120.72(16) . . ?
C3 C4 C19 120.81(17) . . ?
C4 C5 C6 121.52(16) . . ?
C5 C6 C1 118.79(16) . . ?
C5 C6 C7 120.02(15) . . ?
C1 C6 C7 120.69(15) . . ?
N1 C7 C6 114.68(14) . . ?
N1 C8 C9 113.10(14) . . ?

_refine_diff_density_max         0.283
_refine_diff_density_min         -0.367
_refine_diff_density_rms         0.049



# start Validation Reply Form
_vrf_PLAT987_SND420Z_0m_a        
;
PROBLEM: The Flack x is >> 0 -  Do a BASF/TWIN Refinement     Please Check 
RESPONSE: We have crosschecked twinnig refinment and found no twinnig.
Since, we have used (R)-(-)-2-amino-1-propanol as the starting primary amine, 
we presume that the absolute configuration of the compound should be (R) 
although Flack value is greater than 0.  
;
# end Validation Reply Form

