# Supplementary Information (SI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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_2_Cl_150424_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2362919'
loop_
_audit_author_name
_audit_author_address
'Tanay Kundu'
;SRMIST, KTR
India
;
_audit_update_record             
;
2024-06-14 deposited with the CCDC.	2025-07-22 downloaded from the CCDC.
;
_audit_creation_date             2024-04-29
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_chemical_formula_moiety         '(C29 H30 Cl2 N2 O3)'
_chemical_formula_sum            'C29 H30 Cl2 N2 O3'
_chemical_formula_weight         525.45
_chemical_absolute_configuration unk
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.00313 0.00162 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.21560 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
Cl 0.14908 0.15974 11.46040 7.19640 6.25560 1.64550 0.01040 1.16620 18.51940
47.77840 -9.55740 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.00304 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
N 0.00612 0.00332 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.52900 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
O 0.01085 0.00610 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.25080 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'

_space_group_crystal_system      monoclinic
_space_group_IT_number           7
_space_group_name_H-M_alt        'P n'
_space_group_name_Hall           ' P -2yac'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 x+1/2,-y,z+1/2

_symmetry_Int_Tables_number      7
_cell_length_a                   9.2353(7)
_cell_length_b                   13.3183(10)
_cell_length_c                   22.4290(16)
_cell_angle_alpha                90
_cell_angle_beta                 100.025(2)
_cell_angle_gamma                90
_cell_volume                     2716.6(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9988
_cell_measurement_temperature    299.00
_cell_measurement_theta_max      20.66
_cell_measurement_theta_min      2.27
_exptl_absorpt_coefficient_mu    0.272
_exptl_absorpt_correction_T_max  0.976
_exptl_absorpt_correction_T_min  0.971
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1421 before and 0.0739 after correction.
The Ratio of minimum to maximum transmission is 0.9004.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.285
_exptl_crystal_description       block
_exptl_crystal_F_000             1104
_exptl_crystal_size_max          0.307
_exptl_crystal_size_mid          0.089
_exptl_crystal_size_min          0.088
_diffrn_reflns_av_R_equivalents  0.0681
_diffrn_reflns_av_unetI/netI     0.0708
_diffrn_reflns_Laue_measured_fraction_full 0.9994
_diffrn_reflns_Laue_measured_fraction_max 0.9988
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            67185
_diffrn_reflns_point_group_measured_fraction_full 0.9900
_diffrn_reflns_point_group_measured_fraction_max 0.9735
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         28.31
_diffrn_reflns_theta_min         1.79
_diffrn_ambient_temperature      299.00
_diffrn_measured_fraction_theta_full 0.9994
_diffrn_measured_fraction_theta_max 0.9988
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.948
_reflns_limit_h_max              12
_reflns_limit_h_min              -12
_reflns_limit_k_max              17
_reflns_limit_k_min              -17
_reflns_limit_l_max              27
_reflns_limit_l_min              -29
_reflns_number_gt                6752
_reflns_number_total             13543
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         0.3232
_refine_diff_density_min         -0.4641
_refine_diff_density_rms         0.0807
_refine_ls_abs_structure_details 
'Hooft, R.W.W., Straver, L.H., Spek, A.L. (2010). J. Appl. Cryst., 43, 665-668.'
_refine_ls_abs_structure_Flack   0.44(2)
_refine_ls_d_res_high            0.7493
_refine_ls_d_res_low             11.4052
_refine_ls_goodness_of_fit_ref   1.1443
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    98
_refine_ls_number_parameters     657
_refine_ls_number_reflns         13184
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.1356
_refine_ls_R_factor_gt           0.0498
_refine_ls_restrained_S_all      1.1443
_refine_ls_shift/su_max          -0.0008
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0568P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0990
_refine_ls_wR_factor_ref         0.1464
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C00J(H00J), C00L(H00L), C00M(H00M), C00U(H00U), C00W(H00W), C00Y(H00Y)
2.b Secondary CH2 refined with riding coordinates:
 C017(H01w,H01x), C01B(H01y,H), C01J(H01e,H01g), C01L(H2,Hc), C01N(H01l,H01m),
 C01P(H01n,H01o)
2.c Aromatic/amide H refined with riding coordinates:
 C016(H016), C020(H020), C01V(H01V), C00Z(H00Z), C018(H018), C01I(H01I),
 C015(H015), C01A(H01A), C01K(H1), C01W(H7), C01X(H8), C01T(H5), C01Z(H10),
 C01Y(H9), C013(H013), C00N(H00N), C01D(H01), C01F(H01F)
2.d Idealised Me refined as rotating group:
 C01C(H01z,Ha,Hb), C01E(H01b,H01c,H01d), C01M(H01h,H01j,H01k), C01O(H3,Hd,He),
 C01Q(H01p,H01q,H01r), C01R(H4,Hf,Hg), C01S(H01s,H01t,H01u), C01U(H6,Hh,Hi)
;
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_refinement_flags_posn
Cl01 Cl 1.05586(10) 0.93803(8) 0.51896(4) 0.0718(3) Uani 1.000000 .
Cl02 Cl 0.69363(10) 1.03098(9) 0.43349(5) 0.0809(3) Uani 1.000000 .
Cl03 Cl -0.06771(10) 1.48901(10) 0.47656(5) 0.0807(3) Uani 1.000000 .
Cl04 Cl 0.30129(10) 1.38747(10) 0.56541(6) 0.0967(4) Uani 1.000000 .
O005 O 0.1996(2) 1.57242(18) 0.39658(11) 0.0565(6) Uani 1.000000 .
O006 O 0.7972(2) 0.83816(17) 0.59727(10) 0.0484(6) Uani 1.000000 .
O007 O 0.8020(3) 0.9786(2) 0.72286(11) 0.0650(7) Uani 1.000000 .
O008 O -0.1481(3) 1.2906(2) 0.30685(13) 0.0746(8) Uani 1.000000 .
N009 N 0.7215(3) 0.8221(2) 0.53727(12) 0.0455(7) Uani 1.000000 .
O00A O 0.1920(3) 1.4159(2) 0.27698(12) 0.0874(10) Uani 1.000000 .
O00B O 1.1322(3) 1.1156(2) 0.70214(13) 0.0805(9) Uani 1.000000 .
N00C N 0.2759(3) 1.5906(2) 0.45650(13) 0.0534(8) Uani 1.000000 .
N00D N 1.1815(3) 1.0219(3) 0.68670(16) 0.0671(9) Uani 1.000000 .
C00E C 0.6168(3) 0.8853(2) 0.52617(14) 0.0398(8) Uani 1.000000 .
C00F C 1.1118(4) 0.8709(3) 0.63490(16) 0.0479(9) Uani 1.000000 .
N00G N -0.1917(3) 1.3881(3) 0.31635(14) 0.0635(9) Uani 1.000000 .
C00H C 1.0781(4) 0.9728(3) 0.65512(16) 0.0466(9) Uani 1.000000 .
C00I C 0.5206(4) 0.8859(2) 0.46606(14) 0.0425(8) Uani 1.000000 .
C00J C 0.3839(3) 1.4510(3) 0.41948(15) 0.0449(8) Uani 1.000000 .
C00K C 0.8132(4) 0.9702(3) 0.67021(16) 0.0446(8) Uani 1.000000 .
C00L C 0.0598(4) 1.3809(3) 0.35620(15) 0.0440(9) Uani 1.000000 .
C00M C 0.6107(4) 0.9583(2) 0.57669(15) 0.0446(8) Uani 1.000000 .
C00N C 0.5992(4) 1.5894(3) 0.53712(18) 0.0640(11) Uani 1.000000 .
C00O C 0.3777(4) 1.5269(3) 0.46832(16) 0.0461(8) Uani 1.000000 .
C00P C 0.4775(4) 1.5279(3) 0.52821(16) 0.0492(9) Uani 1.000000 .
C00Q C 0.2877(4) 1.5046(3) 0.36642(16) 0.0530(9) Uani 1.000000 .
C00R C 1.1052(4) 0.8472(3) 0.57422(16) 0.0509(9) Uani 1.000000 .
C00S C 0.1812(4) 1.4331(3) 0.32878(17) 0.0538(9) Uani 1.000000 .
C00T C 0.9510(4) 1.2283(3) 0.64580(18) 0.0561(10) Uani 1.000000 .
C00U C 0.9309(4) 1.0279(2) 0.64433(15) 0.0443(8) Uani 1.000000 .
C00V C 0.7062(4) 0.9013(3) 0.62888(15) 0.0452(8) Uani 1.000000 .
C00W C 0.0112(4) 1.2805(3) 0.32550(16) 0.0512(9) Uani 1.000000 .
C00X C -0.0839(4) 1.4389(3) 0.34364(15) 0.0497(9) Uani 1.000000 .
C00Y C 0.9750(4) 1.1271(3) 0.67861(16) 0.0519(9) Uani 1.000000 .
C00Z C 1.1559(4) 0.7969(3) 0.67728(18) 0.0657(11) Uani 1.000000 .
C010 C 0.5519(4) 1.1652(3) 0.62257(18) 0.0593(10) Uani 1.000000 .
C011 C 0.5462(4) 0.9491(3) 0.42024(16) 0.0499(9) Uani 1.000000 .
C012 C 0.4400(4) 1.2414(3) 0.38040(17) 0.0573(10) Uani 1.000000 .
C013 C 0.6950(5) 1.5905(3) 0.5914(2) 0.0748(13) Uani 1.000000 .
C014 C 0.0396(4) 1.1815(3) 0.36059(16) 0.0510(9) Uani 1.000000 .
C015 C 0.3374(5) 0.8842(3) 0.35376(18) 0.0681(11) Uani 1.000000 .
C016 C 1.1378(4) 0.7527(3) 0.55610(19) 0.0662(11) Uani 1.000000 .
C017 C 0.5514(4) 1.2997(3) 0.42299(19) 0.0660(11) Uani 1.000000 .
C018 C 0.4002(4) 0.8229(3) 0.45454(16) 0.0573(10) Uani 1.000000 .
C019 C -0.1096(4) 1.5752(3) 0.41845(18) 0.0644(11) Uani 1.000000 .
C01A C 0.4565(5) 0.9474(3) 0.36409(18) 0.0645(11) Uani 1.000000 .
C01B C 0.5364(4) 1.4130(3) 0.4118(2) 0.0666(12) Uani 1.000000 .
C01C C 0.0024(4) 1.1910(3) 0.42428(17) 0.0659(11) Uani 1.000000 .
C01D C 0.3204(4) 1.2055(3) 0.39829(18) 0.0578(10) Uani 1.000000 .
C01E C 0.9930(5) 1.2231(3) 0.58272(18) 0.0734(12) Uani 1.000000 .
C01F C 0.6716(4) 1.2038(3) 0.60541(19) 0.0621(11) Uani 1.000000 .
C01G C -0.1126(4) 1.5442(3) 0.35909(18) 0.0581(10) Uani 1.000000 .
C01H C 0.4532(4) 1.4671(3) 0.57530(19) 0.0620(11) Uani 1.000000 .
C01I C 0.3090(4) 0.8219(3) 0.39838(19) 0.0688(12) Uani 1.000000 .
C01J C 0.4417(4) 1.1078(3) 0.5783(2) 0.0669(11) Uani 1.000000 .
C01K C -0.1401(4) 1.6733(4) 0.4315(2) 0.0799(14) Uani 1.000000 .
C01L C 0.1978(4) 1.1446(3) 0.3630(2) 0.0638(11) Uani 1.000000 .
C01M C 0.6225(4) 0.8324(3) 0.66486(17) 0.0688(12) Uani 1.000000 .
C01N C 0.7911(4) 1.2627(3) 0.6424(2) 0.0689(12) Uani 1.000000 .
C01O C 0.4716(4) 1.2311(3) 0.31762(19) 0.0751(13) Uani 1.000000 .
C01P C 0.4576(4) 0.9947(3) 0.58579(18) 0.0596(11) Uani 1.000000 .
C01Q C 1.0493(5) 1.3068(3) 0.6836(2) 0.0801(14) Uani 1.000000 .
C01R C 0.3715(5) 1.5683(4) 0.3272(2) 0.0820(14) Uani 1.000000 .
C01S C 0.5173(5) 1.1710(4) 0.6852(2) 0.0887(15) Uani 1.000000 .
C01T C -0.1473(5) 1.6144(4) 0.3141(2) 0.0827(14) Uani 1.000000 .
C01U C -0.0590(4) 1.0999(3) 0.3256(2) 0.0720(12) Uani 1.000000 .
C01V C 1.1889(5) 0.7020(4) 0.6595(2) 0.0882(15) Uani 1.000000 .
C01W C -0.1719(6) 1.7408(4) 0.3865(3) 0.1029(18) Uani 1.000000 .
C01X C -0.1750(6) 1.7136(4) 0.3275(3) 0.1024(17) Uani 1.000000 .
C01Y C 0.6681(5) 1.5317(4) 0.6379(2) 0.0808(14) Uani 1.000000 .
C01Z C 0.5468(5) 1.4696(4) 0.6311(2) 0.0786(14) Uani 1.000000 .
C020 C 1.1780(5) 0.6798(4) 0.5988(2) 0.0835(14) Uani 1.000000 .
H016 H 1.1326(4) 0.7384(3) 0.51521(19) 0.0794(13) Uiso 1.000000 R
H020 H 1.1980(5) 0.6151(4) 0.5868(2) 0.1001(17) Uiso 1.000000 R
H01V H 1.2187(5) 0.6527(4) 0.6884(2) 0.1058(17) Uiso 1.000000 R
H00Z H 1.1633(4) 0.8113(3) 0.71827(18) 0.0788(13) Uiso 1.000000 R
H018 H 0.3799(4) 0.7804(3) 0.48494(16) 0.0687(12) Uiso 1.000000 R
H01I H 0.2287(4) 0.7787(3) 0.39128(19) 0.0825(14) Uiso 1.000000 R
H015 H 0.2761(5) 0.8840(3) 0.31619(18) 0.0817(14) Uiso 1.000000 R
H01A H 0.4769(5) 0.9890(3) 0.33331(18) 0.0774(13) Uiso 1.000000 R
H1 H -0.1387(4) 1.6929(4) 0.4715(2) 0.0959(16) Uiso 1.000000 R
H7 H -0.1921(6) 1.8069(4) 0.3956(3) 0.124(2) Uiso 1.000000 R
H8 H -0.1953(6) 1.7610(4) 0.2967(3) 0.123(2) Uiso 1.000000 R
H5 H -0.1524(5) 1.5952(4) 0.2739(2) 0.0992(17) Uiso 1.000000 R
H10 H 0.5278(5) 1.4303(4) 0.6632(2) 0.0943(16) Uiso 1.000000 R
H9 H 0.7324(5) 1.5335(4) 0.6748(2) 0.0969(17) Uiso 1.000000 R
H013 H 0.7780(5) 1.6313(3) 0.5963(2) 0.0898(15) Uiso 1.000000 R
H00N H 0.6170(4) 1.6309(3) 0.50584(18) 0.0768(13) Uiso 1.000000 R
H00J H 0.3283(3) 1.3923(3) 0.42914(15) 0.0539(10) Uiso 1.000000 R
H00L H 0.0913(4) 1.3714(3) 0.39986(15) 0.0528(10) Uiso 1.000000 R
H00M H 0.6662(4) 1.0179(2) 0.56850(15) 0.0535(10) Uiso 1.000000 R
H00U H 0.8986(4) 1.0409(2) 0.60105(15) 0.0532(10) Uiso 1.000000 R
H00W H 0.0551(4) 1.2751(3) 0.28887(16) 0.0614(11) Uiso 1.000000 R
H00Y H 0.9238(4) 1.1295(3) 0.71336(16) 0.0623(11) Uiso 1.000000 R
H01w H 0.6492(4) 1.2785(3) 0.41824(19) 0.0792(14) Uiso 1.000000 R
H01x H 0.5398(4) 1.2854(3) 0.46428(19) 0.0792(14) Uiso 1.000000 R
H01y H 0.5524(4) 1.4279(3) 0.3711(2) 0.0800(14) Uiso 1.000000 R
H H 0.6111(4) 1.4479(3) 0.4400(2) 0.0800(14) Uiso 1.000000 R
H01z H 0.067(2) 1.2389(16) 0.4472(4) 0.0989(16) Uiso 1.000000 GR
Ha H -0.0975(11) 1.213(2) 0.42147(18) 0.0989(16) Uiso 1.000000 GR
Hb H 0.014(3) 1.1269(6) 0.4441(5) 0.0989(16) Uiso 1.000000 GR
H01 H 0.3113(4) 1.2201(3) 0.43803(18) 0.0693(12) Uiso 1.000000 R
H01b H 1.0919(12) 1.199(2) 0.5861(2) 0.1101(18) Uiso 1.000000 GR
H01c H 0.927(2) 1.1785(18) 0.5576(4) 0.1101(18) Uiso 1.000000 GR
H01d H 0.986(3) 1.2889(5) 0.5650(6) 0.1101(18) Uiso 1.000000 GR
H01F H 0.6813(4) 1.1924(3) 0.56539(19) 0.0745(13) Uiso 1.000000 R
H01e H 0.4530(4) 1.1258(3) 0.5375(2) 0.0802(14) Uiso 1.000000 R
H01g H 0.3434(4) 1.1272(3) 0.5836(2) 0.0802(14) Uiso 1.000000 R
H2 H 0.2044(4) 1.0772(3) 0.3797(2) 0.0766(13) Uiso 1.000000 R
Hc H 0.2154(4) 1.1395(3) 0.3217(2) 0.0766(13) Uiso 1.000000 R
H01h H 0.555(2) 0.7917(15) 0.63751(17) 0.1032(17) Uiso 1.000000 GR
H01j H 0.6907(5) 0.7898(15) 0.6905(10) 0.1032(17) Uiso 1.000000 GR
H01k H 0.569(2) 0.8720(3) 0.6893(10) 0.1032(17) Uiso 1.000000 GR
H01l H 0.7842(4) 1.3310(3) 0.6271(2) 0.0827(14) Uiso 1.000000 R
H01m H 0.7712(4) 1.2650(3) 0.6834(2) 0.0827(14) Uiso 1.000000 R
H3 H 0.492(3) 1.2961(4) 0.3024(5) 0.1127(19) Uiso 1.000000 GR
Hd H 0.5555(19) 1.1884(17) 0.3181(3) 0.1127(19) Uiso 1.000000 GR
He H 0.3880(12) 1.202(2) 0.2919(3) 0.1127(19) Uiso 1.000000 GR
H01n H 0.3828(4) 0.9617(3) 0.55658(18) 0.0716(13) Uiso 1.000000 R
H01o H 0.4420(4) 0.9759(3) 0.62599(18) 0.0716(13) Uiso 1.000000 R
H01p H 1.032(3) 1.3052(17) 0.7246(4) 0.120(2) Uiso 1.000000 GR
H01q H 1.1507(5) 1.2917(14) 0.6830(12) 0.120(2) Uiso 1.000000 GR
H01r H 1.026(3) 1.3724(4) 0.6668(9) 0.120(2) Uiso 1.000000 GR
H4 H 0.3037(6) 1.6103(17) 0.3010(10) 0.123(2) Uiso 1.000000 GR
Hf H 0.442(2) 1.6096(18) 0.3527(2) 0.123(2) Uiso 1.000000 GR
Hg H 0.422(3) 1.5252(4) 0.3032(11) 0.123(2) Uiso 1.000000 GR
H01s H 0.534(4) 1.1067(8) 0.7045(6) 0.133(2) Uiso 1.000000 GR
H01t H 0.580(3) 1.2201(19) 0.7082(5) 0.133(2) Uiso 1.000000 GR
H01u H 0.4162(11) 1.190(2) 0.6832(2) 0.133(2) Uiso 1.000000 GR
H6 H -0.1604(4) 1.1173(10) 0.3242(11) 0.1080(18) Uiso 1.000000 GR
Hh H -0.039(2) 1.0952(14) 0.2851(4) 0.1080(18) Uiso 1.000000 GR
Hi H -0.039(2) 1.0365(5) 0.3457(7) 0.1080(18) Uiso 1.000000 GR


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cl01 C00R 1.735(4) . ?
Cl02 C011 1.729(4) . ?
Cl03 C019 1.730(4) . ?
Cl04 C01H 1.742(4) . ?
O005 N00C 1.425(4) . ?
O005 C00Q 1.458(4) . ?
O006 N009 1.420(3) . ?
O006 C00V 1.458(4) . ?
O007 C00K 1.208(4) . ?
O008 N00G 1.388(4) . ?
O008 C00W 1.464(4) . ?
N009 C00E 1.274(4) . ?
O00A C00S 1.205(4) . ?
O00B N00D 1.393(4) . ?
O00B C00Y 1.464(4) . ?
N00C C00O 1.260(4) . ?
N00D C00H 1.267(4) . ?
C00E C00I 1.480(4) . ?
C00E C00M 1.502(4) . ?
C00F C00H 1.480(5) . ?
C00F C00R 1.388(5) . ?
C00F C00Z 1.381(5) . ?
N00G C00X 1.270(4) . ?
C00H C00U 1.526(5) . ?
C00I C011 1.380(5) . ?
C00I C018 1.381(5) . ?
C00J C00O 1.500(5) . ?
C00J C00Q 1.532(5) . ?
C00J C01B 1.534(5) . ?
C00J H00J 0.9800 . ?
C00K C00U 1.527(5) . ?
C00K C00V 1.536(5) . ?
C00L C00S 1.536(5) . ?
C00L C00W 1.535(5) . ?
C00L C00X 1.519(5) . ?
C00L H00L 0.9800 . ?
C00M C00V 1.538(5) . ?
C00M C01P 1.541(5) . ?
C00M H00M 0.9800 . ?
C00N C00P 1.377(5) . ?
C00N C013 1.374(5) . ?
C00N H00N 0.9300 . ?
C00O C00P 1.491(5) . ?
C00P C01H 1.380(5) . ?
C00Q C00S 1.516(5) . ?
C00Q C01R 1.526(5) . ?
C00R C016 1.372(5) . ?
C00T C00Y 1.533(5) . ?
C00T C01E 1.532(6) . ?
C00T C01N 1.535(5) . ?
C00T C01Q 1.539(5) . ?
C00U C00Y 1.546(5) . ?
C00U H00U 0.9800 . ?
C00V C01M 1.520(5) . ?
C00W C014 1.534(5) . ?
C00W H00W 0.9800 . ?
C00X C01G 1.480(5) . ?
C00Y H00Y 0.9800 . ?
C00Z C01V 1.376(6) . ?
C00Z H00Z 0.9300 . ?
C010 C01F 1.336(5) . ?
C010 C01J 1.502(5) . ?
C010 C01S 1.497(6) . ?
C011 C01A 1.382(5) . ?
C012 C017 1.494(5) . ?
C012 C01D 1.328(5) . ?
C012 C01O 1.493(5) . ?
C013 C01Y 1.362(6) . ?
C013 H013 0.9300 . ?
C014 C01C 1.532(5) . ?
C014 C01L 1.534(5) . ?
C014 C01U 1.542(5) . ?
C015 C01A 1.372(5) . ?
C015 C01I 1.360(6) . ?
C015 H015 0.9300 . ?
C016 C020 1.369(6) . ?
C016 H016 0.9300 . ?
C017 C01B 1.531(6) . ?
C017 H01w 0.9700 . ?
C017 H01x 0.9700 . ?
C018 C01I 1.388(5) . ?
C018 H018 0.9300 . ?
C019 C01G 1.390(5) . ?
C019 C01K 1.379(6) . ?
C01A H01A 0.9300 . ?
C01B H01y 0.9700 . ?
C01B H 0.9700 . ?
C01C H01z 0.9600 . ?
C01C Ha 0.9600 . ?
C01C Hb 0.9600 . ?
C01D C01L 1.501(5) . ?
C01D H01 0.9300 . ?
C01E H01b 0.9600 . ?
C01E H01c 0.9600 . ?
C01E H01d 0.9600 . ?
C01F C01N 1.484(5) . ?
C01F H01F 0.9300 . ?
C01G C01T 1.372(6) . ?
C01H C01Z 1.392(6) . ?
C01I H01I 0.9300 . ?
C01J C01P 1.520(6) . ?
C01J H01e 0.9700 . ?
C01J H01g 0.9700 . ?
C01K C01W 1.346(7) . ?
C01K H1 0.9300 . ?
C01L H2 0.9700 . ?
C01L Hc 0.9700 . ?
C01M H01h 0.9600 . ?
C01M H01j 0.9600 . ?
C01M H01k 0.9600 . ?
C01N H01l 0.9700 . ?
C01N H01m 0.9700 . ?
C01O H3 0.9600 . ?
C01O Hd 0.9600 . ?
C01O He 0.9600 . ?
C01P H01n 0.9700 . ?
C01P H01o 0.9700 . ?
C01Q H01p 0.9600 . ?
C01Q H01q 0.9600 . ?
C01Q H01r 0.9600 . ?
C01R H4 0.9600 . ?
C01R Hf 0.9600 . ?
C01R Hg 0.9600 . ?
C01S H01s 0.9600 . ?
C01S H01t 0.9600 . ?
C01S H01u 0.9600 . ?
C01T C01X 1.388(7) . ?
C01T H5 0.9300 . ?
C01U H6 0.9600 . ?
C01U Hh 0.9600 . ?
C01U Hi 0.9600 . ?
C01V C020 1.380(6) . ?
C01V H01V 0.9300 . ?
C01W C01X 1.368(8) . ?
C01W H7 0.9300 . ?
C01X H8 0.9300 . ?
C01Y C01Z 1.380(6) . ?
C01Y H9 0.9300 . ?
C01Z H10 0.9300 . ?
C020 H020 0.9300 . ?

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
C00Q O005 N00C 108.6(2) . . ?
C00V O006 N009 108.5(2) . . ?
C00W O008 N00G 110.3(3) . . ?
C00E N009 O006 108.5(2) . . ?
C00Y O00B N00D 110.5(2) . . ?
C00O N00C O005 108.2(3) . . ?
C00H N00D O00B 110.7(3) . . ?
C00I C00E N009 119.8(3) . . ?
C00M C00E N009 114.1(3) . . ?
C00M C00E C00I 126.0(3) . . ?
C00R C00F C00H 122.2(3) . . ?
C00Z C00F C00H 119.7(3) . . ?
C00Z C00F C00R 118.0(3) . . ?
C00X N00G O008 110.4(3) . . ?
C00F C00H N00D 117.8(3) . . ?
C00U C00H N00D 113.8(3) . . ?
C00U C00H C00F 128.4(3) . . ?
C011 C00I C00E 121.9(3) . . ?
C018 C00I C00E 120.2(3) . . ?
C018 C00I C011 117.9(3) . . ?
C00Q C00J C00O 99.3(3) . . ?
C01B C00J C00O 117.2(3) . . ?
C01B C00J C00Q 119.1(3) . . ?
H00J C00J C00O 106.77(18) . . ?
H00J C00J C00Q 106.77(18) . . ?
H00J C00J C01B 106.8(2) . . ?
C00U C00K O007 120.8(3) . . ?
C00V C00K O007 119.3(3) . . ?
C00V C00K C00U 119.8(3) . . ?
C00W C00L C00S 113.1(3) . . ?
C00X C00L C00S 111.7(3) . . ?
C00X C00L C00W 100.5(3) . . ?
H00L C00L C00S 110.40(19) . . ?
H00L C00L C00W 110.40(18) . . ?
H00L C00L C00X 110.40(18) . . ?
C00V C00M C00E 99.4(2) . . ?
C01P C00M C00E 117.4(3) . . ?
C01P C00M C00V 118.2(3) . . ?
H00M C00M C00E 107.04(17) . . ?
H00M C00M C00V 107.04(17) . . ?
H00M C00M C01P 107.04(19) . . ?
C013 C00N C00P 121.2(4) . . ?
H00N C00N C00P 119.4(2) . . ?
H00N C00N C013 119.4(3) . . ?
C00J C00O N00C 115.0(3) . . ?
C00P C00O N00C 120.4(3) . . ?
C00P C00O C00J 124.6(3) . . ?
C00O C00P C00N 119.8(3) . . ?
C01H C00P C00N 118.4(4) . . ?
C01H C00P C00O 121.8(3) . . ?
C00J C00Q O005 102.9(3) . . ?
C00S C00Q O005 106.7(3) . . ?
C00S C00Q C00J 111.8(3) . . ?
C01R C00Q O005 107.7(3) . . ?
C01R C00Q C00J 115.0(3) . . ?
C01R C00Q C00S 111.9(3) . . ?
C00F C00R Cl01 120.2(3) . . ?
C016 C00R Cl01 118.1(3) . . ?
C016 C00R C00F 121.6(3) . . ?
C00L C00S O00A 119.2(3) . . ?
C00Q C00S O00A 120.1(3) . . ?
C00Q C00S C00L 120.6(3) . . ?
C01E C00T C00Y 111.4(3) . . ?
C01N C00T C00Y 110.1(3) . . ?
C01N C00T C01E 111.3(3) . . ?
C01Q C00T C00Y 108.1(3) . . ?
C01Q C00T C01E 108.6(3) . . ?
C01Q C00T C01N 107.2(3) . . ?
C00K C00U C00H 111.8(3) . . ?
C00Y C00U C00H 100.5(3) . . ?
C00Y C00U C00K 112.6(3) . . ?
H00U C00U C00H 110.54(18) . . ?
H00U C00U C00K 110.54(18) . . ?
H00U C00U C00Y 110.54(18) . . ?
C00K C00V O006 105.9(3) . . ?
C00M C00V O006 102.6(2) . . ?
C00M C00V C00K 112.8(3) . . ?
C01M C00V O006 107.4(3) . . ?
C01M C00V C00K 112.0(3) . . ?
C01M C00V C00M 115.2(3) . . ?
C00L C00W O008 104.4(3) . . ?
C014 C00W O008 107.4(3) . . ?
C014 C00W C00L 120.5(3) . . ?
H00W C00W O008 107.97(19) . . ?
H00W C00W C00L 107.97(18) . . ?
H00W C00W C014 107.97(18) . . ?
C00L C00X N00G 113.9(3) . . ?
C01G C00X N00G 117.4(3) . . ?
C01G C00X C00L 128.7(3) . . ?
C00T C00Y O00B 108.4(3) . . ?
C00U C00Y O00B 104.4(3) . . ?
C00U C00Y C00T 120.6(3) . . ?
H00Y C00Y O00B 107.61(19) . . ?
H00Y C00Y C00T 107.61(19) . . ?
H00Y C00Y C00U 107.61(18) . . ?
C01V C00Z C00F 120.7(4) . . ?
H00Z C00Z C00F 119.7(2) . . ?
H00Z C00Z C01V 119.7(3) . . ?
C01J C010 C01F 120.4(4) . . ?
C01S C010 C01F 125.0(4) . . ?
C01S C010 C01J 114.6(4) . . ?
C00I C011 Cl02 119.2(3) . . ?
C01A C011 Cl02 119.7(3) . . ?
C01A C011 C00I 121.0(3) . . ?
C01D C012 C017 120.7(4) . . ?
C01O C012 C017 115.1(3) . . ?
C01O C012 C01D 124.1(4) . . ?
C01Y C013 C00N 119.8(4) . . ?
H013 C013 C00N 120.1(3) . . ?
H013 C013 C01Y 120.1(3) . . ?
C01C C014 C00W 111.2(3) . . ?
C01L C014 C00W 111.7(3) . . ?
C01L C014 C01C 111.2(3) . . ?
C01U C014 C00W 108.1(3) . . ?
C01U C014 C01C 108.9(3) . . ?
C01U C014 C01L 105.5(3) . . ?
C01I C015 C01A 120.1(4) . . ?
H015 C015 C01A 120.0(2) . . ?
H015 C015 C01I 120.0(2) . . ?
C020 C016 C00R 119.4(4) . . ?
H016 C016 C00R 120.3(2) . . ?
H016 C016 C020 120.3(2) . . ?
C01B C017 C012 112.0(3) . . ?
H01w C017 C012 109.2(2) . . ?
H01w C017 C01B 109.2(2) . . ?
H01x C017 C012 109.2(2) . . ?
H01x C017 C01B 109.2(2) . . ?
H01x C017 H01w 107.9 . . ?
C01I C018 C00I 121.2(3) . . ?
H018 C018 C00I 119.42(19) . . ?
H018 C018 C01I 119.4(2) . . ?
C01G C019 Cl03 119.3(3) . . ?
C01K C019 Cl03 119.7(4) . . ?
C01K C019 C01G 121.0(4) . . ?
C015 C01A C011 120.0(4) . . ?
H01A C01A C011 120.0(2) . . ?
H01A C01A C015 120.0(2) . . ?
C017 C01B C00J 111.4(3) . . ?
H01y C01B C00J 109.3(2) . . ?
H01y C01B C017 109.3(2) . . ?
H C01B C00J 109.34(19) . . ?
H C01B C017 109.3(2) . . ?
H C01B H01y 108.0 . . ?
H01z C01C C014 109.5 . . ?
Ha C01C C014 109.5 . . ?
Ha C01C H01z 109.5 . . ?
Hb C01C C014 109.5 . . ?
Hb C01C H01z 109.5 . . ?
Hb C01C Ha 109.5 . . ?
C01L C01D C012 128.7(4) . . ?
H01 C01D C012 115.6(2) . . ?
H01 C01D C01L 115.6(2) . . ?
H01b C01E C00T 109.5 . . ?
H01c C01E C00T 109.5 . . ?
H01c C01E H01b 109.5 . . ?
H01d C01E C00T 109.5 . . ?
H01d C01E H01b 109.5 . . ?
H01d C01E H01c 109.5 . . ?
C01N C01F C010 127.9(4) . . ?
H01F C01F C010 116.0(2) . . ?
H01F C01F C01N 116.0(2) . . ?
C019 C01G C00X 122.1(4) . . ?
C01T C01G C00X 120.1(4) . . ?
C01T C01G C019 117.7(4) . . ?
C00P C01H Cl04 119.6(3) . . ?
C01Z C01H Cl04 119.3(3) . . ?
C01Z C01H C00P 121.1(4) . . ?
C018 C01I C015 119.8(4) . . ?
H01I C01I C015 120.1(2) . . ?
H01I C01I C018 120.1(2) . . ?
C01P C01J C010 113.0(3) . . ?
H01e C01J C010 109.0(2) . . ?
H01e C01J C01P 109.0(2) . . ?
H01g C01J C010 109.0(2) . . ?
H01g C01J C01P 108.98(19) . . ?
H01g C01J H01e 107.8 . . ?
C01W C01K C019 119.9(4) . . ?
H1 C01K C019 120.0(3) . . ?
H1 C01K C01W 120.0(3) . . ?
C01D C01L C014 118.1(3) . . ?
H2 C01L C014 107.8(2) . . ?
H2 C01L C01D 107.8(2) . . ?
Hc C01L C014 107.8(2) . . ?
Hc C01L C01D 107.8(2) . . ?
Hc C01L H2 107.1 . . ?
H01h C01M C00V 109.5 . . ?
H01j C01M C00V 109.5 . . ?
H01j C01M H01h 109.5 . . ?
H01k C01M C00V 109.5 . . ?
H01k C01M H01h 109.5 . . ?
H01k C01M H01j 109.5 . . ?
C01F C01N C00T 119.0(3) . . ?
H01l C01N C00T 107.6(2) . . ?
H01l C01N C01F 107.6(2) . . ?
H01m C01N C00T 107.6(2) . . ?
H01m C01N C01F 107.6(2) . . ?
H01m C01N H01l 107.0 . . ?
H3 C01O C012 109.5 . . ?
Hd C01O C012 109.5 . . ?
Hd C01O H3 109.5 . . ?
He C01O C012 109.5 . . ?
He C01O H3 109.5 . . ?
He C01O Hd 109.5 . . ?
C01J C01P C00M 111.7(3) . . ?
H01n C01P C00M 109.28(18) . . ?
H01n C01P C01J 109.3(2) . . ?
H01o C01P C00M 109.28(19) . . ?
H01o C01P C01J 109.3(2) . . ?
H01o C01P H01n 107.9 . . ?
H01p C01Q C00T 109.5 . . ?
H01q C01Q C00T 109.5 . . ?
H01q C01Q H01p 109.5 . . ?
H01r C01Q C00T 109.5 . . ?
H01r C01Q H01p 109.5 . . ?
H01r C01Q H01q 109.5 . . ?
H4 C01R C00Q 109.5 . . ?
Hf C01R C00Q 109.5 . . ?
Hf C01R H4 109.5 . . ?
Hg C01R C00Q 109.5 . . ?
Hg C01R H4 109.5 . . ?
Hg C01R Hf 109.5 . . ?
H01s C01S C010 109.5 . . ?
H01t C01S C010 109.5 . . ?
H01t C01S H01s 109.5 . . ?
H01u C01S C010 109.5 . . ?
H01u C01S H01s 109.5 . . ?
H01u C01S H01t 109.5 . . ?
C01X C01T C01G 121.2(5) . . ?
H5 C01T C01G 119.4(3) . . ?
H5 C01T C01X 119.4(3) . . ?
H6 C01U C014 109.5 . . ?
Hh C01U C014 109.5 . . ?
Hh C01U H6 109.5 . . ?
Hi C01U C014 109.5 . . ?
Hi C01U H6 109.5 . . ?
Hi C01U Hh 109.5 . . ?
C020 C01V C00Z 120.1(4) . . ?
H01V C01V C00Z 120.0(3) . . ?
H01V C01V C020 120.0(3) . . ?
C01X C01W C01K 121.0(5) . . ?
H7 C01W C01K 119.5(3) . . ?
H7 C01W C01X 119.5(3) . . ?
C01W C01X C01T 119.2(5) . . ?
H8 C01X C01T 120.4(3) . . ?
H8 C01X C01W 120.4(3) . . ?
C01Z C01Y C013 120.9(4) . . ?
H9 C01Y C013 119.6(3) . . ?
H9 C01Y C01Z 119.6(3) . . ?
C01Y C01Z C01H 118.6(4) . . ?
H10 C01Z C01H 120.7(3) . . ?
H10 C01Z C01Y 120.7(3) . . ?
C01V C020 C016 120.2(4) . . ?
H020 C020 C016 119.9(2) . . ?
H020 C020 C01V 119.9(3) . . ?

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
Cl01 C00R C00F C00H -0.1(3) . . . . ?
Cl01 C00R C00F C00Z -178.1(3) . . . . ?
Cl01 C00R C016 C020 179.6(3) . . . . ?
Cl02 C011 C00I C00E -0.7(3) . . . . ?
Cl02 C011 C00I C018 178.7(3) . . . . ?
Cl02 C011 C01A C015 -178.5(3) . . . . ?
Cl03 C019 C01G C00X 1.3(4) . . . . ?
Cl03 C019 C01G C01T 179.5(3) . . . . ?
Cl03 C019 C01K C01W 179.6(4) . . . . ?
Cl04 C01H C00P C00N -179.4(3) . . . . ?
Cl04 C01H C00P C00O -0.6(4) . . . . ?
Cl04 C01H C01Z C01Y 178.9(3) . . . . ?
O005 N00C C00O C00J -2.9(3) . . . . ?
O005 N00C C00O C00P 179.6(2) . . . . ?
O005 C00Q C00J C00O -22.6(3) . . . . ?
O005 C00Q C00J C01B -151.0(2) . . . . ?
O005 C00Q C00S O00A 133.3(3) . . . . ?
O005 C00Q C00S C00L -47.6(3) . . . . ?
O006 N009 C00E C00I 179.3(2) . . . . ?
O006 N009 C00E C00M 3.1(3) . . . . ?
O006 C00V C00K O007 -130.9(3) . . . . ?
O006 C00V C00K C00U 49.7(3) . . . . ?
O006 C00V C00M C00E 24.4(3) . . . . ?
O006 C00V C00M C01P 152.5(2) . . . . ?
O007 C00K C00U C00H 84.6(4) . . . . ?
O007 C00K C00U C00Y -27.7(4) . . . . ?
O007 C00K C00V C00M 117.6(3) . . . . ?
O007 C00K C00V C01M -14.2(4) . . . . ?
O008 N00G C00X C00L 1.7(3) . . . . ?
O008 N00G C00X C01G -178.1(3) . . . . ?
O008 C00W C00L C00S -125.2(3) . . . . ?
O008 C00W C00L C00X -6.0(3) . . . . ?
O008 C00W C014 C01C -75.2(3) . . . . ?
O008 C00W C014 C01L 159.9(3) . . . . ?
O008 C00W C014 C01U 44.3(3) . . . . ?
N009 C00E C00I C011 -94.9(3) . . . . ?
N009 C00E C00I C018 85.7(4) . . . . ?
N009 C00E C00M C00V -18.0(3) . . . . ?
N009 C00E C00M C01P -146.6(3) . . . . ?
O00A C00S C00L C00W 25.8(4) . . . . ?
O00A C00S C00L C00X -86.7(4) . . . . ?
O00A C00S C00Q C00J -115.0(4) . . . . ?
O00A C00S C00Q C01R 15.8(4) . . . . ?
O00B N00D C00H C00F -179.8(3) . . . . ?
O00B N00D C00H C00U -1.3(3) . . . . ?
O00B C00Y C00T C01E 78.1(3) . . . . ?
O00B C00Y C00T C01N -157.9(3) . . . . ?
O00B C00Y C00T C01Q -41.2(3) . . . . ?
O00B C00Y C00U C00H 0.6(3) . . . . ?
O00B C00Y C00U C00K 119.7(3) . . . . ?
N00C C00O C00J C00Q 16.8(3) . . . . ?
N00C C00O C00J C01B 146.4(3) . . . . ?
N00C C00O C00P C00N -85.4(4) . . . . ?
N00C C00O C00P C01H 95.8(4) . . . . ?
N00D C00H C00F C00R -115.1(4) . . . . ?
N00D C00H C00F C00Z 62.9(4) . . . . ?
N00D C00H C00U C00K -119.3(3) . . . . ?
N00D C00H C00U C00Y 0.4(3) . . . . ?
C00E C00I C011 C01A 178.9(3) . . . . ?
C00E C00I C018 C01I -179.6(3) . . . . ?
C00E C00M C00V C00K 137.8(2) . . . . ?
C00E C00M C00V C01M -91.9(3) . . . . ?
C00E C00M C01P C01J -119.3(3) . . . . ?
C00F C00H C00U C00K 59.1(4) . . . . ?
C00F C00H C00U C00Y 178.8(4) . . . . ?
C00F C00R C016 C020 -0.0(4) . . . . ?
C00F C00Z C01V C020 -0.1(5) . . . . ?
N00G C00X C00L C00S 123.1(3) . . . . ?
N00G C00X C00L C00W 3.0(3) . . . . ?
N00G C00X C01G C019 110.1(4) . . . . ?
N00G C00X C01G C01T -68.1(4) . . . . ?
C00H C00U C00K C00V -96.0(3) . . . . ?
C00H C00U C00Y C00T 122.7(3) . . . . ?
C00I C011 C01A C015 1.9(4) . . . . ?
C00I C018 C01I C015 -0.4(4) . . . . ?
C00J C00O C00P C00N 97.4(4) . . . . ?
C00J C00O C00P C01H -81.4(4) . . . . ?
C00J C00Q C00S C00L 64.2(3) . . . . ?
C00J C01B C017 C012 59.6(4) . . . . ?
C00K C00U C00Y C00T -118.3(3) . . . . ?
C00K C00V C00M C01P -94.1(3) . . . . ?
C00L C00S C00Q C01R -165.0(4) . . . . ?
C00L C00W C014 C01C 44.0(4) . . . . ?
C00L C00W C014 C01L -80.9(3) . . . . ?
C00L C00W C014 C01U 163.5(3) . . . . ?
C00L C00X C01G C019 -69.7(4) . . . . ?
C00L C00X C01G C01T 112.1(4) . . . . ?
C00M C01P C01J C010 -59.9(3) . . . . ?
C00N C00P C01H C01Z 1.8(4) . . . . ?
C00N C013 C01Y C01Z 1.0(5) . . . . ?
C00O C00P C01H C01Z -179.4(4) . . . . ?
C00P C01H C01Z C01Y -2.4(4) . . . . ?
C00R C016 C020 C01V -1.5(5) . . . . ?
C00T C01N C01F C010 126.5(4) . . . . ?
C00W C014 C01L C01D 66.8(3) . . . . ?
C00X C01G C019 C01K -178.5(4) . . . . ?
C00X C01G C01T C01X 179.9(4) . . . . ?
C00Z C01V C020 C016 1.6(6) . . . . ?
C011 C01A C015 C01I -1.2(5) . . . . ?
C012 C01D C01L C014 -127.2(4) . . . . ?
C013 C01Y C01Z C01H 0.9(5) . . . . ?
C019 C01G C01T C01X 1.6(5) . . . . ?
C019 C01K C01W C01X 0.2(5) . . . . ?
C01G C01T C01X C01W -2.0(6) . . . . ?
C01K C01W C01X C01T 1.1(6) . . . . ?


_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_2_Br_150424_0m_b
_database_code_depnum_ccdc_archive 'CCDC 2362921'
loop_
_audit_author_name
_audit_author_address
'Tanay Kundu'
;SRMIST KTR campus
India
;
_audit_update_record             
;
2025-07-10 deposited with the CCDC.	2025-07-22 downloaded from the CCDC.
;
_audit_creation_date             2024-04-30
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_chemical_formula_moiety         'C29 H30 Br2 N2 O3'
_chemical_formula_sum            'C29 H30 Br2 N2 O3'
_chemical_formula_weight         614.35
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
Br -0.38188 2.46625 17.17890 5.23580 5.63770 3.98510 2.17230 16.57960 0.26090
41.43280 2.95570 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
C 0.00313 0.00162 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.21560 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.00304 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
N 0.00612 0.00332 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.52900 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
O 0.01085 0.00610 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.25080 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z

_symmetry_Int_Tables_number      2
_cell_length_a                   9.343(2)
_cell_length_b                   13.457(3)
_cell_length_c                   22.540(5)
_cell_angle_alpha                84.172(10)
_cell_angle_beta                 79.375(8)
_cell_angle_gamma                89.555(9)
_cell_volume                     2770.8(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9866
_cell_measurement_theta_max      21.15
_cell_measurement_theta_min      2.24
_cell_measurement_temperature    298
_exptl_absorpt_coefficient_mu    2.958
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.5508
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0839 before and 0.0696 after correction.
The Ratio of minimum to maximum transmission is 0.7388.
The λ/2 correction factor is Not present.
;
_exptl_special_details           
; The experimental low value of _diffraction_measured_fraction_theta_full (0.697) is due to the weak
diffraction at high angles from a small/poor-quality crystal. Repeated data collection did not improve this outcome. All strong
reflections were collected, and the refinement is stable with acceptable
figures of merit. Further high angle data collection was not possible due to time/instrument availability
constraints.The mass and NMR data match with the crystal data.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.410
_exptl_crystal_description       block
_exptl_crystal_F_000             1135.112
_exptl_crystal_size_max          0.273
_exptl_crystal_size_mid          0.234
_exptl_crystal_size_min          0.234
_diffrn_reflns_av_R_equivalents  0.0536
_diffrn_reflns_av_unetI/netI     0.0981
_diffrn_reflns_Laue_measured_fraction_full 0.6975
_diffrn_reflns_Laue_measured_fraction_max 0.6975
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            9297
_diffrn_reflns_point_group_measured_fraction_full 0.6975
_diffrn_reflns_point_group_measured_fraction_max 0.6975
_diffrn_reflns_theta_full        23.0309
_diffrn_reflns_theta_max         23.03
_diffrn_reflns_theta_min         2.22
_diffrn_measured_fraction_theta_full 0.6975
_diffrn_measured_fraction_theta_max 0.6975
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_ambient_temperature      298
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              10
_reflns_limit_h_min              -10
_reflns_limit_k_max              11
_reflns_limit_k_min              -13
_reflns_limit_l_max              24
_reflns_limit_l_min              0
_reflns_number_gt                3240
_reflns_number_total             5401
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         0.6563
_refine_diff_density_min         -0.9225
_refine_diff_density_rms         0.1566
_refine_ls_d_res_high            0.9083
_refine_ls_d_res_low             9.1822
_refine_ls_goodness_of_fit_ref   1.0432
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    98
_refine_ls_number_parameters     657
_refine_ls_number_reflns         5401
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1101
_refine_ls_R_factor_gt           0.0559
_refine_ls_restrained_S_all      1.0432
_refine_ls_shift/su_max          0.0008
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0226P)²+8.4161P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1081
_refine_ls_wR_factor_ref         0.1229
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C01C(H01C), C01O(H01O), C03F(H03h), C01U(H01U), C02A(H02c), C03N(H03z)
2.b Secondary CH2 refined with riding coordinates:
 C01I(H01a,H01b), C02F(H02a,H02b), C03V(H03i,H03j), C02Y(H02d,H02e), C02Z(H02f,
 H02g), C03I(H03v,H03w)
2.c Aromatic/amide H refined with riding coordinates:
 C03D(H03g), C031(H031), C02X(H02X), C03P(H03P), C02J(H02J), C014(H014),
 C02R(H02R), C00V(H00V), C037(H037), C03C(H03r), C03S(H03), C01B(H01d),
 C00N(H00N), C030(H030), C03T(H1), C00T(H00T), C01R(H01R), C038(H038)
2.d Idealised Me refined as rotating group:
 C2(H2a,H2b,H2c), C032(H03a,H03b,H03c), C036(H03d,H03e,H03f), C03E(H03k,H03l,
 H03m), C03M(H03n,H03o,H03q), C01P(H01e,H01f,H01g), C03G(H03s,H03t,H03u),
 C03L(H03x,H03y,H)
;
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_refinement_flags_posn
Br02 Br -0.06025(13) 0.73206(9) 0.01500(5) 0.0642(4) Uani 1.000000 .
Br04 Br 0.31077(14) 0.84206(10) -0.07022(6) 0.0858(5) Uani 1.000000 .
O00A O 0.1970(6) 0.6171(4) 0.0965(3) 0.0455(18) Uani 1.000000 .
C2 C 0.4682(11) 0.9297(8) 0.1890(5) 0.081(4) Uani 1.000000 .
O00C O -0.1358(8) 0.8742(6) 0.2037(4) 0.078(2) Uani 1.000000 .
O00H O 0.1889(7) 0.7311(5) 0.2250(3) 0.061(2) Uani 1.000000 .
N00Q N 0.2782(9) 0.6114(6) 0.0365(3) 0.041(2) Uani 1.000000 .
N012 N -0.1874(10) 0.7831(7) 0.1885(4) 0.061(3) Uani 1.000000 .
C00E C 0.4360(13) 0.9325(8) 0.1254(5) 0.055(3) Uani 1.000000 .
C00O C 0.4878(12) 0.6837(8) -0.0311(4) 0.042(3) Uani 1.000000 .
C00V C 0.6053(13) 0.6218(8) -0.0386(5) 0.050(3) Uani 1.000000 .
C00W C -0.1144(10) 0.6403(9) 0.1381(5) 0.041(3) Uani 1.000000 .
C013 C 0.4718(11) 0.7533(7) -0.0788(5) 0.049(3) Uani 1.000000 .
C014 C 0.6859(14) 0.6982(9) -0.1373(5) 0.058(3) Uani 1.000000 .
C01C C 0.3820(10) 0.7362(7) 0.0799(4) 0.041(3) Uani 1.000000 .
C01I C 0.5525(11) 0.8814(8) 0.0830(5) 0.062(3) Uani 1.000000 .
C01O C 0.0172(12) 0.8868(7) 0.1802(4) 0.050(3) Uani 1.000000 .
C01Q C 0.0440(10) 0.9920(7) 0.1467(5) 0.045(3) Uani 1.000000 .
C01R C 0.3222(13) 0.9746(8) 0.1073(5) 0.057(3) Uani 1.000000 .
C01W C 0.1793(10) 0.7319(7) 0.1717(5) 0.038(3) Uani 1.000000 .
C026 C -0.1106(10) 0.6264(8) 0.0770(5) 0.048(3) Uani 1.000000 .
C02F C 0.2014(12) 1.0281(8) 0.1434(5) 0.072(4) Uani 1.000000 .
C02H C 0.2872(11) 0.6705(8) 0.1300(4) 0.046(3) Uani 1.000000 .
C02J C 0.5671(14) 0.7605(8) -0.1328(5) 0.057(3) Uani 1.000000 .
C02O C 0.3810(11) 0.6734(7) 0.0275(4) 0.036(3) Uani 1.000000 .
C02R C 0.7056(12) 0.6291(8) -0.0927(6) 0.057(3) Uani 1.000000 .
C02X C -0.1860(12) 0.4698(9) 0.1641(6) 0.070(3) Uani 1.000000 .
C031 C -0.1801(13) 0.4553(9) 0.1038(6) 0.081(4) Uani 1.000000 .
C032 C 0.3642(11) 0.5924(7) 0.1651(4) 0.064(3) Uani 1.000000 .
C036 C 0.0062(11) 0.9985(8) 0.0826(5) 0.071(3) Uani 1.000000 .
C03D C -0.1398(11) 0.5325(10) 0.0604(5) 0.057(3) Uani 1.000000 .
C03F C 0.0636(10) 0.7937(6) 0.1461(4) 0.033(2) Uani 1.000000 .
C03K C -0.0820(12) 0.7386(8) 0.1573(4) 0.038(3) Uani 1.000000 .
C03P C -0.1570(11) 0.5615(10) 0.1797(5) 0.060(3) Uani 1.000000 .
C03V C 0.5307(10) 0.7707(8) 0.0915(5) 0.057(3) Uani 1.000000 .
C03E C -0.0538(12) 1.0649(8) 0.1832(5) 0.089(4) Uani 1.000000 .
Br05 Br 0.20312(12) 0.31600(9) 0.56674(5) 0.0688(4) Uani 1.000000 .
Br08 Br 0.56551(13) 0.21901(9) 0.48370(5) 0.0702(4) Uani 1.000000 .
O009 O 0.2966(7) 0.1476(5) 0.4002(3) 0.0479(18) Uani 1.000000 .
O00D O 0.6379(8) 0.4402(6) 0.3091(3) 0.072(2) Uani 1.000000 .
C03M C 0.0198(12) 0.4963(8) 0.3180(5) 0.080(4) Uani 1.000000 .
O01K O 0.3058(9) 0.3180(6) 0.2790(3) 0.088(3) Uani 1.000000 .
N00R N 0.6821(10) 0.3418(8) 0.3178(4) 0.060(3) Uani 1.000000 .
N018 N 0.2198(10) 0.1198(6) 0.4612(4) 0.044(2) Uani 1.000000 .
C00J C 0.2091(11) 0.2170(8) 0.3696(4) 0.044(3) Uani 1.000000 .
C00N C 0.6406(12) 0.0388(10) 0.4308(6) 0.073(4) Uani 1.000000 .
C00P C 0.0506(12) 0.4751(8) 0.3819(5) 0.054(3) Uani 1.000000 .
C00T C 0.6353(12) 0.1206(10) 0.3141(6) 0.071(3) Uani 1.000000 .
C00Z C 0.6076(10) 0.1385(9) 0.4190(5) 0.049(3) Uani 1.000000 .
C010 C 0.6040(11) 0.1806(10) 0.3604(5) 0.053(3) Uani 1.000000 .
C01B C -0.0999(12) 0.1100(7) 0.5428(4) 0.048(3) Uani 1.000000 .
C01L C 0.4485(10) 0.5406(7) 0.3610(4) 0.041(3) Uani 1.000000 .
C01M C 0.0424(10) 0.2259(7) 0.5790(5) 0.040(3) Uani 1.000000 .
C01P C 0.5445(11) 0.6277(7) 0.3247(4) 0.062(3) Uani 1.000000 .
C01U C 0.1123(10) 0.2632(7) 0.4220(4) 0.042(3) Uani 1.000000 .
C020 C 0.0211(11) 0.1731(7) 0.5325(4) 0.037(3) Uani 1.000000 .
C02A C 0.4799(11) 0.4472(8) 0.3263(4) 0.051(3) Uani 1.000000 .
C02D C 0.5768(13) 0.2887(9) 0.3452(4) 0.048(3) Uani 1.000000 .
C02V C 0.1153(11) 0.1823(7) 0.4724(4) 0.035(2) Uani 1.000000 .
C02Y C -0.0579(10) 0.4109(7) 0.4235(5) 0.055(3) Uani 1.000000 .
C02Z C -0.0387(10) 0.3009(8) 0.4148(5) 0.064(3) Uani 1.000000 .
C030 C 0.6694(14) -0.0199(10) 0.3832(9) 0.097(5) Uani 1.000000 .
C037 C -0.0468(12) 0.2191(8) 0.6334(5) 0.053(3) Uani 1.000000 .
C038 C 0.1671(12) 0.5088(7) 0.3988(5) 0.052(3) Uani 1.000000 .
C03C C -0.1615(14) 0.1553(8) 0.6436(5) 0.063(3) Uani 1.000000 .
C03G C 0.4832(10) 0.5235(7) 0.4245(4) 0.055(3) Uani 1.000000 .
C03I C 0.2897(11) 0.5745(7) 0.3619(5) 0.058(3) Uani 1.000000 .
C03L C 0.1286(12) 0.1578(8) 0.3302(5) 0.077(4) Uani 1.000000 .
C03N C 0.4318(10) 0.3427(7) 0.3575(4) 0.039(3) Uani 1.000000 .
C03S C -0.1929(12) 0.1008(7) 0.5981(5) 0.057(3) Uani 1.000000 .
C03T C 0.6675(15) 0.0188(11) 0.3254(7) 0.087(4) Uani 1.000000 .
C00B C 0.3133(12) 0.2953(8) 0.3308(5) 0.054(3) Uani 1.000000 .
H03g H -0.1315(11) 0.5229(10) 0.0197(5) 0.068(4) Uiso 1.000000 R
H031 H -0.2035(13) 0.3933(9) 0.0931(6) 0.097(5) Uiso 1.000000 R
H02X H -0.2098(12) 0.4167(9) 0.1941(6) 0.084(4) Uiso 1.000000 R
H03P H -0.1669(11) 0.5704(10) 0.2206(5) 0.072(4) Uiso 1.000000 R
H02J H 0.5527(14) 0.8056(8) -0.1652(5) 0.068(4) Uiso 1.000000 R
H014 H 0.7551(14) 0.7046(9) -0.1730(5) 0.069(4) Uiso 1.000000 R
H02R H 0.7850(12) 0.5867(8) -0.0978(6) 0.069(4) Uiso 1.000000 R
H00V H 0.6182(13) 0.5743(8) -0.0071(5) 0.060(3) Uiso 1.000000 R
H037 H -0.0297(12) 0.2576(8) 0.6635(5) 0.063(4) Uiso 1.000000 R
H03r H -0.2209(14) 0.1476(8) 0.6817(5) 0.075(4) Uiso 1.000000 R
H03 H -0.2746(12) 0.0593(7) 0.6049(5) 0.069(4) Uiso 1.000000 R
H01d H -0.1182(12) 0.0736(7) 0.5120(4) 0.058(3) Uiso 1.000000 R
H00N H 0.6434(12) 0.0118(10) 0.4703(6) 0.088(4) Uiso 1.000000 R
H030 H 0.6905(14) -0.0871(10) 0.3910(9) 0.117(6) Uiso 1.000000 R
H1 H 0.6871(15) -0.0213(11) 0.2937(7) 0.105(5) Uiso 1.000000 R
H00T H 0.6353(12) 0.1476(10) 0.2744(6) 0.086(4) Uiso 1.000000 R
H2a H 0.466(8) 0.8617(9) 0.2068(13) 0.121(6) Uiso 1.000000 GR
H2b H 0.563(3) 0.958(5) 0.1873(6) 0.121(6) Uiso 1.000000 GR
H2c H 0.396(5) 0.967(4) 0.2132(10) 0.121(6) Uiso 1.000000 GR
H01C H 0.3265(10) 0.7966(7) 0.0720(4) 0.049(3) Uiso 1.000000 R
H01a H 0.5492(11) 0.9060(8) 0.0414(5) 0.074(4) Uiso 1.000000 R
H01b H 0.6478(11) 0.8977(8) 0.0910(5) 0.074(4) Uiso 1.000000 R
H01O H 0.0668(12) 0.8835(7) 0.2151(4) 0.060(3) Uiso 1.000000 R
H01R H 0.3162(13) 0.9706(8) 0.0669(5) 0.069(4) Uiso 1.000000 R
H02a H 0.2193(12) 1.0254(8) 0.1846(5) 0.086(4) Uiso 1.000000 R
H02b H 0.2076(12) 1.0978(8) 0.1271(5) 0.086(4) Uiso 1.000000 R
H03a H 0.2947(15) 0.543(3) 0.187(2) 0.095(5) Uiso 1.000000 GR
H03b H 0.436(5) 0.561(3) 0.1374(5) 0.095(5) Uiso 1.000000 GR
H03c H 0.410(6) 0.6235(10) 0.193(2) 0.095(5) Uiso 1.000000 GR
H03d H 0.071(5) 0.957(4) 0.0580(10) 0.106(5) Uiso 1.000000 GR
H03e H -0.092(3) 0.976(5) 0.0854(5) 0.106(5) Uiso 1.000000 GR
H03f H 0.017(7) 1.0664(11) 0.0645(13) 0.106(5) Uiso 1.000000 GR
H03h H 0.0961(10) 0.8134(6) 0.1026(4) 0.040(3) Uiso 1.000000 R
H03i H 0.5398(10) 0.7464(8) 0.1326(5) 0.068(4) Uiso 1.000000 R
H03j H 0.6074(10) 0.7406(8) 0.0641(5) 0.068(4) Uiso 1.000000 R
H03k H -0.1538(14) 1.045(3) 0.187(3) 0.133(6) Uiso 1.000000 GR
H03l H -0.029(6) 1.065(4) 0.2227(13) 0.133(6) Uiso 1.000000 GR
H03m H -0.040(6) 1.1310(13) 0.1625(18) 0.133(6) Uiso 1.000000 GR
H03n H -0.022(7) 0.4379(18) 0.3066(12) 0.120(6) Uiso 1.000000 GR
H03o H -0.047(6) 0.551(3) 0.3167(8) 0.120(6) Uiso 1.000000 GR
H03q H 0.1091(16) 0.514(5) 0.2903(6) 0.120(6) Uiso 1.000000 GR
H01e H 0.6453(11) 0.613(2) 0.324(2) 0.094(5) Uiso 1.000000 GR
H01f H 0.527(5) 0.636(3) 0.2838(8) 0.094(5) Uiso 1.000000 GR
H01g H 0.520(5) 0.6881(11) 0.3434(16) 0.094(5) Uiso 1.000000 GR
H01U H 0.1665(10) 0.3203(7) 0.4309(4) 0.051(3) Uiso 1.000000 R
H02c H 0.4393(11) 0.4579(8) 0.2890(4) 0.061(3) Uiso 1.000000 R
H02d H -0.0510(10) 0.4206(7) 0.4649(5) 0.066(4) Uiso 1.000000 R
H02e H -0.1544(10) 0.4309(7) 0.4173(5) 0.066(4) Uiso 1.000000 R
H02f H -0.0548(10) 0.2902(8) 0.3746(5) 0.077(4) Uiso 1.000000 R
H02g H -0.1115(10) 0.2624(8) 0.4442(5) 0.077(4) Uiso 1.000000 R
H038 H 0.1754(12) 0.4898(7) 0.4389(5) 0.063(3) Uiso 1.000000 R
H03s H 0.580(2) 0.498(4) 0.4223(5) 0.082(4) Uiso 1.000000 GR
H03t H 0.477(6) 0.5855(11) 0.4424(11) 0.082(4) Uiso 1.000000 GR
H03u H 0.415(4) 0.476(3) 0.4489(8) 0.082(4) Uiso 1.000000 GR
H03v H 0.2803(11) 0.6399(7) 0.3767(5) 0.070(4) Uiso 1.000000 R
H03w H 0.2744(11) 0.5829(7) 0.3203(5) 0.070(4) Uiso 1.000000 R
H03x H 0.1984(12) 0.125(4) 0.302(2) 0.116(6) Uiso 1.000000 GR
H03y H 0.065(6) 0.109(3) 0.3559(5) 0.116(6) Uiso 1.000000 GR
H H 0.072(6) 0.2029(11) 0.308(2) 0.116(6) Uiso 1.000000 GR
H03z H 0.3997(10) 0.3454(7) 0.4012(4) 0.047(3) Uiso 1.000000 R


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
Br02 C026 1.887(10) . ?
Br04 C013 1.907(10) . ?
O00A N00Q 1.434(8) . ?
O00A C02H 1.467(10) . ?
C2 C00E 1.514(13) . ?
C2 H2a 0.9600 . ?
C2 H2b 0.9600 . ?
C2 H2c 0.9600 . ?
O00C N012 1.416(10) . ?
O00C C01O 1.435(11) . ?
O00H C01W 1.221(10) . ?
N00Q C02O 1.252(10) . ?
N012 C03K 1.282(11) . ?
C00E C01I 1.519(14) . ?
C00E C01R 1.313(13) . ?
C00O C00V 1.368(12) . ?
C00O C013 1.382(12) . ?
C00O C02O 1.497(12) . ?
C00V C02R 1.391(13) . ?
C00V H00V 0.9300 . ?
C00W C026 1.402(12) . ?
C00W C03K 1.483(13) . ?
C00W C03P 1.353(13) . ?
C013 C02J 1.364(13) . ?
C014 C02J 1.381(13) . ?
C014 C02R 1.336(13) . ?
C014 H014 0.9300 . ?
C01C C02H 1.511(12) . ?
C01C C02O 1.523(11) . ?
C01C C03V 1.543(11) . ?
C01C H01C 0.9800 . ?
C01I C03V 1.494(12) . ?
C01I H01a 0.9700 . ?
C01I H01b 0.9700 . ?
C01O C01Q 1.535(12) . ?
C01O C03F 1.554(12) . ?
C01O H01O 0.9800 . ?
C01Q C02F 1.539(13) . ?
C01Q C036 1.544(12) . ?
C01Q C03E 1.532(13) . ?
C01R C02F 1.490(14) . ?
C01R H01R 0.9300 . ?
C01W C02H 1.541(13) . ?
C01W C03F 1.520(12) . ?
C026 C03D 1.396(13) . ?
C02F H02a 0.9700 . ?
C02F H02b 0.9700 . ?
C02H C032 1.508(12) . ?
C02J H02J 0.9300 . ?
C02R H02R 0.9300 . ?
C02X C031 1.385(14) . ?
C02X C03P 1.358(13) . ?
C02X H02X 0.9300 . ?
C031 C03D 1.356(14) . ?
C031 H031 0.9300 . ?
C032 H03a 0.9600 . ?
C032 H03b 0.9600 . ?
C032 H03c 0.9600 . ?
C036 H03d 0.9600 . ?
C036 H03e 0.9600 . ?
C036 H03f 0.9600 . ?
C03D H03g 0.9300 . ?
C03F C03K 1.521(12) . ?
C03F H03h 0.9800 . ?
C03P H03P 0.9300 . ?
C03V H03i 0.9700 . ?
C03V H03j 0.9700 . ?
C03E H03k 0.9600 . ?
C03E H03l 0.9600 . ?
C03E H03m 0.9600 . ?
Br05 C01M 1.900(9) . ?
Br08 C00Z 1.886(10) . ?
O009 N018 1.443(9) . ?
O009 C00J 1.442(10) . ?
O00D N00R 1.390(10) . ?
O00D C02A 1.460(11) . ?
C03M C00P 1.519(13) . ?
C03M H03n 0.9600 . ?
C03M H03o 0.9600 . ?
C03M H03q 0.9600 . ?
O01K C00B 1.191(10) . ?
N00R C02D 1.248(11) . ?
N018 C02V 1.290(11) . ?
C00J C01U 1.531(12) . ?
C00J C03L 1.545(12) . ?
C00J C00B 1.530(13) . ?
C00N C00Z 1.385(13) . ?
C00N C030 1.383(15) . ?
C00N H00N 0.9300 . ?
C00P C02Y 1.467(13) . ?
C00P C038 1.316(12) . ?
C00T C010 1.373(13) . ?
C00T C03T 1.408(14) . ?
C00T H00T 0.9300 . ?
C00Z C010 1.389(13) . ?
C010 C02D 1.490(14) . ?
C01B C020 1.390(12) . ?
C01B C03S 1.376(12) . ?
C01B H01d 0.9300 . ?
C01L C01P 1.549(12) . ?
C01L C02A 1.546(13) . ?
C01L C03G 1.521(11) . ?
C01L C03I 1.546(12) . ?
C01M C020 1.368(11) . ?
C01M C037 1.345(12) . ?
C01P H01e 0.9600 . ?
C01P H01f 0.9600 . ?
C01P H01g 0.9600 . ?
C01U C02V 1.495(12) . ?
C01U C02Z 1.526(12) . ?
C01U H01U 0.9800 . ?
C020 C02V 1.468(12) . ?
C02A C03N 1.538(12) . ?
C02A H02c 0.9800 . ?
C02D C03N 1.526(13) . ?
C02Y C02Z 1.517(13) . ?
C02Y H02d 0.9700 . ?
C02Y H02e 0.9700 . ?
C02Z H02f 0.9700 . ?
C02Z H02g 0.9700 . ?
C030 C03T 1.356(16) . ?
C030 H030 0.9300 . ?
C037 C03C 1.350(13) . ?
C037 H037 0.9300 . ?
C038 C03I 1.517(13) . ?
C038 H038 0.9300 . ?
C03C C03S 1.394(13) . ?
C03C H03r 0.9300 . ?
C03G H03s 0.9600 . ?
C03G H03t 0.9600 . ?
C03G H03u 0.9600 . ?
C03I H03v 0.9700 . ?
C03I H03w 0.9700 . ?
C03L H03x 0.9600 . ?
C03L H03y 0.9600 . ?
C03L H 0.9600 . ?
C03N C00B 1.526(13) . ?
C03N H03z 0.9800 . ?
C03S H03 0.9300 . ?
C03T H1 0.9300 . ?

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
C02H O00A N00Q 107.8(6) . . ?
H2a C2 C00E 109.5 . . ?
H2b C2 C00E 109.5 . . ?
H2b C2 H2a 109.5 . . ?
H2c C2 C00E 109.5 . . ?
H2c C2 H2a 109.5 . . ?
H2c C2 H2b 109.5 . . ?
C01O O00C N012 110.5(7) . . ?
C02O N00Q O00A 108.2(7) . . ?
C03K N012 O00C 109.4(8) . . ?
C01I C00E C2 112.5(10) . . ?
C01R C00E C2 125.2(11) . . ?
C01R C00E C01I 122.4(11) . . ?
C013 C00O C00V 118.2(10) . . ?
C02O C00O C00V 119.5(9) . . ?
C02O C00O C013 122.3(10) . . ?
C02R C00V C00O 120.7(10) . . ?
H00V C00V C00O 119.7(6) . . ?
H00V C00V C02R 119.7(7) . . ?
C03K C00W C026 122.0(10) . . ?
C03P C00W C026 117.2(10) . . ?
C03P C00W C03K 120.7(9) . . ?
C00O C013 Br04 119.7(9) . . ?
C02J C013 Br04 118.2(9) . . ?
C02J C013 C00O 122.1(9) . . ?
C02R C014 C02J 122.7(11) . . ?
H014 C014 C02J 118.6(7) . . ?
H014 C014 C02R 118.6(8) . . ?
C02O C01C C02H 99.3(7) . . ?
C03V C01C C02H 117.7(8) . . ?
C03V C01C C02O 118.0(8) . . ?
H01C C01C C02H 107.0(6) . . ?
H01C C01C C02O 107.0(5) . . ?
H01C C01C C03V 107.0(6) . . ?
C03V C01I C00E 111.0(8) . . ?
H01a C01I C00E 109.4(6) . . ?
H01a C01I C03V 109.4(6) . . ?
H01b C01I C00E 109.4(6) . . ?
H01b C01I C03V 109.4(5) . . ?
H01b C01I H01a 108.0 . . ?
C01Q C01O O00C 108.6(8) . . ?
C03F C01O O00C 105.9(7) . . ?
C03F C01O C01Q 120.0(8) . . ?
H01O C01O O00C 107.3(5) . . ?
H01O C01O C01Q 107.3(5) . . ?
H01O C01O C03F 107.3(5) . . ?
C02F C01Q C01O 111.7(9) . . ?
C036 C01Q C01O 112.0(8) . . ?
C036 C01Q C02F 110.4(9) . . ?
C03E C01Q C01O 108.3(9) . . ?
C03E C01Q C02F 106.1(8) . . ?
C03E C01Q C036 108.0(9) . . ?
C02F C01R C00E 128.1(11) . . ?
H01R C01R C00E 115.9(7) . . ?
H01R C01R C02F 115.9(7) . . ?
C02H C01W O00H 119.3(10) . . ?
C03F C01W O00H 120.6(9) . . ?
C03F C01W C02H 120.1(8) . . ?
C00W C026 Br02 121.3(9) . . ?
C03D C026 Br02 118.2(8) . . ?
C03D C026 C00W 120.5(10) . . ?
C01R C02F C01Q 118.6(8) . . ?
H02a C02F C01Q 107.7(6) . . ?
H02a C02F C01R 107.7(7) . . ?
H02b C02F C01Q 107.7(6) . . ?
H02b C02F C01R 107.7(6) . . ?
H02b C02F H02a 107.1 . . ?
C01C C02H O00A 102.3(7) . . ?
C01W C02H O00A 105.1(8) . . ?
C01W C02H C01C 111.9(9) . . ?
C032 C02H O00A 106.9(8) . . ?
C032 C02H C01C 116.5(9) . . ?
C032 C02H C01W 112.7(8) . . ?
C014 C02J C013 117.3(9) . . ?
H02J C02J C013 121.3(7) . . ?
H02J C02J C014 121.3(7) . . ?
C00O C02O N00Q 120.9(8) . . ?
C01C C02O N00Q 114.0(9) . . ?
C01C C02O C00O 125.1(9) . . ?
C014 C02R C00V 118.8(10) . . ?
H02R C02R C00V 120.6(7) . . ?
H02R C02R C014 120.6(8) . . ?
C03P C02X C031 120.1(11) . . ?
H02X C02X C031 120.0(7) . . ?
H02X C02X C03P 120.0(7) . . ?
C03D C031 C02X 119.3(11) . . ?
H031 C031 C02X 120.4(7) . . ?
H031 C031 C03D 120.4(7) . . ?
H03a C032 C02H 109.5 . . ?
H03b C032 C02H 109.5 . . ?
H03b C032 H03a 109.5 . . ?
H03c C032 C02H 109.5 . . ?
H03c C032 H03a 109.5 . . ?
H03c C032 H03b 109.5 . . ?
H03d C036 C01Q 109.5 . . ?
H03e C036 C01Q 109.5 . . ?
H03e C036 H03d 109.5 . . ?
H03f C036 C01Q 109.5 . . ?
H03f C036 H03d 109.5 . . ?
H03f C036 H03e 109.5 . . ?
C031 C03D C026 120.0(10) . . ?
H03g C03D C026 120.0(7) . . ?
H03g C03D C031 120.0(7) . . ?
C01W C03F C01O 113.4(8) . . ?
C03K C03F C01O 99.6(8) . . ?
C03K C03F C01W 112.0(7) . . ?
H03h C03F C01O 110.5(5) . . ?
H03h C03F C01W 110.5(5) . . ?
H03h C03F C03K 110.5(5) . . ?
C00W C03K N012 117.3(9) . . ?
C03F C03K N012 114.6(9) . . ?
C03F C03K C00W 128.1(10) . . ?
C02X C03P C00W 122.7(11) . . ?
H03P C03P C00W 118.6(7) . . ?
H03P C03P C02X 118.6(7) . . ?
C01I C03V C01C 113.8(9) . . ?
H03i C03V C01C 108.8(5) . . ?
H03i C03V C01I 108.8(6) . . ?
H03j C03V C01C 108.8(5) . . ?
H03j C03V C01I 108.8(6) . . ?
H03j C03V H03i 107.668207240(15) . . ?
H03k C03E C01Q 109.5 . . ?
H03l C03E C01Q 109.5 . . ?
H03l C03E H03k 109.5 . . ?
H03m C03E C01Q 109.5 . . ?
H03m C03E H03k 109.5 . . ?
H03m C03E H03l 109.5 . . ?
C00J O009 N018 108.8(7) . . ?
C02A O00D N00R 110.7(7) . . ?
H03n C03M C00P 109.5 . . ?
H03o C03M C00P 109.5 . . ?
H03o C03M H03n 109.5 . . ?
H03q C03M C00P 109.5 . . ?
H03q C03M H03n 109.5 . . ?
H03q C03M H03o 109.5 . . ?
C02D N00R O00D 109.6(9) . . ?
C02V N018 O009 107.4(8) . . ?
C01U C00J O009 103.1(7) . . ?
C03L C00J O009 107.9(8) . . ?
C03L C00J C01U 115.8(8) . . ?
C00B C00J O009 106.9(8) . . ?
C00B C00J C01U 110.8(8) . . ?
C00B C00J C03L 111.6(8) . . ?
C030 C00N C00Z 119.1(12) . . ?
H00N C00N C00Z 120.5(8) . . ?
H00N C00N C030 120.5(8) . . ?
C02Y C00P C03M 114.7(9) . . ?
C038 C00P C03M 123.2(10) . . ?
C038 C00P C02Y 122.0(10) . . ?
C03T C00T C010 121.2(11) . . ?
H00T C00T C010 119.4(7) . . ?
H00T C00T C03T 119.4(8) . . ?
C00N C00Z Br08 119.5(10) . . ?
C010 C00Z Br08 119.1(10) . . ?
C010 C00Z C00N 121.4(11) . . ?
C00Z C010 C00T 118.0(11) . . ?
C02D C010 C00T 118.6(10) . . ?
C02D C010 C00Z 123.2(11) . . ?
C03S C01B C020 120.6(9) . . ?
H01d C01B C020 119.7(6) . . ?
H01d C01B C03S 119.7(7) . . ?
C02A C01L C01P 108.0(8) . . ?
C03G C01L C01P 109.1(7) . . ?
C03G C01L C02A 111.8(9) . . ?
C03I C01L C01P 105.3(8) . . ?
C03I C01L C02A 110.4(8) . . ?
C03I C01L C03G 111.9(8) . . ?
C020 C01M Br05 119.2(8) . . ?
C037 C01M Br05 117.3(8) . . ?
C037 C01M C020 123.4(9) . . ?
H01e C01P C01L 109.5 . . ?
H01f C01P C01L 109.5 . . ?
H01f C01P H01e 109.5 . . ?
H01g C01P C01L 109.5 . . ?
H01g C01P H01e 109.5 . . ?
H01g C01P H01f 109.5 . . ?
C02V C01U C00J 100.1(8) . . ?
C02Z C01U C00J 119.8(8) . . ?
C02Z C01U C02V 115.5(8) . . ?
H01U C01U C00J 106.8(5) . . ?
H01U C01U C02V 106.8(5) . . ?
H01U C01U C02Z 106.8(5) . . ?
C01M C020 C01B 117.5(9) . . ?
C02V C020 C01B 118.7(9) . . ?
C02V C020 C01M 123.8(9) . . ?
C01L C02A O00D 107.0(8) . . ?
C03N C02A O00D 104.1(8) . . ?
C03N C02A C01L 120.6(8) . . ?
H02c C02A O00D 108.2(5) . . ?
H02c C02A C01L 108.2(5) . . ?
H02c C02A C03N 108.2(5) . . ?
C010 C02D N00R 117.6(10) . . ?
C03N C02D N00R 115.1(9) . . ?
C03N C02D C010 127.3(10) . . ?
C01U C02V N018 114.0(9) . . ?
C020 C02V N018 119.0(9) . . ?
C020 C02V C01U 126.8(9) . . ?
C02Z C02Y C00P 112.9(8) . . ?
H02d C02Y C00P 109.0(6) . . ?
H02d C02Y C02Z 109.0(6) . . ?
H02e C02Y C00P 109.0(6) . . ?
H02e C02Y C02Z 109.0(5) . . ?
H02e C02Y H02d 107.8 . . ?
C02Y C02Z C01U 112.7(8) . . ?
H02f C02Z C01U 109.0(5) . . ?
H02f C02Z C02Y 109.0(6) . . ?
H02g C02Z C01U 109.0(5) . . ?
H02g C02Z C02Y 109.0(5) . . ?
H02g C02Z H02f 107.8 . . ?
C03T C030 C00N 121.1(13) . . ?
H030 C030 C00N 119.5(8) . . ?
H030 C030 C03T 119.5(9) . . ?
C03C C037 C01M 118.7(10) . . ?
H037 C037 C01M 120.7(6) . . ?
H037 C037 C03C 120.7(7) . . ?
C03I C038 C00P 128.8(10) . . ?
H038 C038 C00P 115.6(7) . . ?
H038 C038 C03I 115.6(6) . . ?
C03S C03C C037 121.4(10) . . ?
H03r C03C C037 119.3(7) . . ?
H03r C03C C03S 119.3(7) . . ?
H03s C03G C01L 109.5 . . ?
H03t C03G C01L 109.5 . . ?
H03t C03G H03s 109.5 . . ?
H03u C03G C01L 109.5 . . ?
H03u C03G H03s 109.5 . . ?
H03u C03G H03t 109.5 . . ?
C038 C03I C01L 118.6(8) . . ?
H03v C03I C01L 107.7(5) . . ?
H03v C03I C038 107.7(5) . . ?
H03w C03I C01L 107.7(5) . . ?
H03w C03I C038 107.7(6) . . ?
H03w C03I H03v 107.1 . . ?
H03x C03L C00J 109.5 . . ?
H03y C03L C00J 109.5 . . ?
H03y C03L H03x 109.5 . . ?
H C03L C00J 109.5 . . ?
H C03L H03x 109.5 . . ?
H C03L H03y 109.5 . . ?
C02D C03N C02A 99.6(8) . . ?
C00B C03N C02A 113.4(8) . . ?
C00B C03N C02D 112.8(8) . . ?
H03z C03N C02A 110.2(5) . . ?
H03z C03N C02D 110.2(5) . . ?
H03z C03N C00B 110.2(5) . . ?
C03C C03S C01B 118.3(10) . . ?
H03 C03S C01B 120.8(7) . . ?
H03 C03S C03C 120.8(7) . . ?
C030 C03T C00T 119.2(13) . . ?
H1 C03T C00T 120.4(8) . . ?
H1 C03T C030 120.4(9) . . ?
C00J C00B O01K 120.5(10) . . ?
C03N C00B O01K 119.2(10) . . ?
C03N C00B C00J 120.2(9) . . ?

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
Br02 C026 C00W C03K 1.2(9) . . . . ?
Br02 C026 C00W C03P 177.6(8) . . . . ?
Br02 C026 C03D C031 -178.3(9) . . . . ?
Br04 C013 C00O C00V -179.4(7) . . . . ?
Br04 C013 C00O C02O 1.2(9) . . . . ?
Br04 C013 C02J C014 177.6(7) . . . . ?
O00A N00Q C02O C00O 178.7(7) . . . . ?
O00A N00Q C02O C01C -2.9(7) . . . . ?
O00A C02H C01C C02O -26.5(7) . . . . ?
O00A C02H C01C C03V -155.1(7) . . . . ?
O00A C02H C01W O00H 133.2(7) . . . . ?
O00A C02H C01W C03F -47.5(8) . . . . ?
C2 C00E C01I C03V 80.7(9) . . . . ?
C2 C00E C01R C02F 0.1(13) . . . . ?
O00C N012 C03K C00W 178.8(8) . . . . ?
O00C N012 C03K C03F 0.3(9) . . . . ?
O00C C01O C01Q C02F 156.4(8) . . . . ?
O00C C01O C01Q C036 -79.2(9) . . . . ?
O00C C01O C01Q C03E 39.9(9) . . . . ?
O00C C01O C03F C01W -119.8(8) . . . . ?
O00C C01O C03F C03K -0.7(8) . . . . ?
O00H C01W C02H C01C -116.5(9) . . . . ?
O00H C01W C02H C032 17.1(10) . . . . ?
O00H C01W C03F C01O 27.8(10) . . . . ?
O00H C01W C03F C03K -83.9(10) . . . . ?
N00Q C02O C00O C00V -85.2(10) . . . . ?
N00Q C02O C00O C013 94.3(10) . . . . ?
N00Q C02O C01C C02H 19.5(8) . . . . ?
N00Q C02O C01C C03V 147.8(8) . . . . ?
N012 C03K C00W C026 112.5(10) . . . . ?
N012 C03K C00W C03P -63.7(11) . . . . ?
N012 C03K C03F C01O 0.2(9) . . . . ?
N012 C03K C03F C01W 120.4(9) . . . . ?
C00E C01I C03V C01C 59.2(10) . . . . ?
C00E C01R C02F C01Q -124.0(12) . . . . ?
C00O C00V C02R C014 0.5(11) . . . . ?
C00O C013 C02J C014 -3.0(11) . . . . ?
C00O C02O C01C C02H -162.1(10) . . . . ?
C00O C02O C01C C03V -33.8(10) . . . . ?
C00V C02R C014 C02J -2.4(12) . . . . ?
C00W C026 C03D C031 3.7(12) . . . . ?
C00W C03K C03F C01O -178.1(11) . . . . ?
C00W C03K C03F C01W -57.9(10) . . . . ?
C00W C03P C02X C031 -3.5(13) . . . . ?
C013 C02J C014 C02R 3.6(11) . . . . ?
C01C C02H C01W C03F 62.9(9) . . . . ?
C01O C01Q C02F C01R 65.5(10) . . . . ?
C01O C03F C01W C02H -151.5(8) . . . . ?
C026 C03D C031 C02X -2.7(12) . . . . ?
Br05 C01M C020 C01B -178.3(7) . . . . ?
Br05 C01M C020 C02V -0.6(9) . . . . ?
Br05 C01M C037 C03C -179.7(7) . . . . ?
Br08 C00Z C00N C030 179.2(9) . . . . ?
Br08 C00Z C010 C00T 179.9(8) . . . . ?
Br08 C00Z C010 C02D 3.7(10) . . . . ?
O009 N018 C02V C01U -3.1(7) . . . . ?
O009 N018 C02V C020 -178.3(6) . . . . ?
O009 C00J C01U C02V -23.8(7) . . . . ?
O009 C00J C01U C02Z -151.1(7) . . . . ?
O009 C00J C00B O01K 131.8(9) . . . . ?
O009 C00J C00B C03N -46.1(9) . . . . ?
O00D N00R C02D C010 -178.1(8) . . . . ?
O00D N00R C02D C03N 3.7(9) . . . . ?
O00D C02A C01L C01P 46.2(8) . . . . ?
O00D C02A C01L C03G -73.8(8) . . . . ?
O00D C02A C01L C03I 160.9(8) . . . . ?
O00D C02A C03N C02D -6.7(8) . . . . ?
O00D C02A C03N C00B -126.8(7) . . . . ?
C03M C00P C02Y C02Z 79.2(10) . . . . ?
C03M C00P C038 C03I 1.3(14) . . . . ?
O01K C00B C00J C01U -116.5(12) . . . . ?
O01K C00B C00J C03L 14.1(12) . . . . ?
O01K C00B C03N C02A 27.9(12) . . . . ?
O01K C00B C03N C02D -84.4(12) . . . . ?
N00R C02D C010 C00T -68.7(11) . . . . ?
N00R C02D C010 C00Z 107.4(10) . . . . ?
N00R C02D C03N C02A 2.2(9) . . . . ?
N00R C02D C03N C00B 122.7(9) . . . . ?
N018 C02V C01U C00J 17.4(8) . . . . ?
N018 C02V C01U C02Z 147.5(8) . . . . ?
N018 C02V C020 C01B -87.3(9) . . . . ?
N018 C02V C020 C01M 95.1(9) . . . . ?
C00J C01U C02V C020 -167.8(7) . . . . ?
C00J C01U C02Z C02Y -121.6(9) . . . . ?
C00J C00B C03N C02A -154.2(10) . . . . ?
C00J C00B C03N C02D 93.5(10) . . . . ?
C00N C00Z C010 C00T -0.5(11) . . . . ?
C00N C00Z C010 C02D -176.6(10) . . . . ?
C00N C030 C03T C00T -0.1(15) . . . . ?
C00P C02Y C02Z C01U 57.1(9) . . . . ?
C00P C038 C03I C01L -128.8(12) . . . . ?
C00T C010 C02D C03N 109.1(10) . . . . ?
C00Z C010 C02D C03N -74.7(11) . . . . ?
C010 C02D C03N C02A -175.7(11) . . . . ?
C010 C02D C03N C00B -55.2(11) . . . . ?
C01B C020 C01M C037 0.4(10) . . . . ?
C01B C020 C02V C01U 98.2(9) . . . . ?
C01B C03S C03C C037 2.9(11) . . . . ?
C01L C02A C03N C02D -126.7(10) . . . . ?
C01L C02A C03N C00B 113.2(10) . . . . ?
C01M C020 C02V C01U -79.4(10) . . . . ?
C01M C037 C03C C03S -3.2(12) . . . . ?


_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_MNKS-1
_database_code_depnum_ccdc_archive 'CCDC 2362920'
loop_
_audit_author_name
_audit_author_address
'Tanay Kundu'
;SRMIST, KTR
India
;
_audit_update_record             
;
2024-06-14 deposited with the CCDC.	2025-07-22 downloaded from the CCDC.
;
_audit_creation_date             2024-04-30
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_chemical_formula_moiety         'C27 H34 N2 O2'
_chemical_formula_sum            'C27 H34 N2 O2'
_chemical_formula_weight         418.583
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.00313 0.00162 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.21560 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.00304 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
N 0.00612 0.00332 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.52900 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
O 0.01085 0.00610 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.25080 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y-1/2,z-1/2

_symmetry_Int_Tables_number      14
_cell_length_a                   10.1096(18)
_cell_length_b                   9.5621(19)
_cell_length_c                   23.618(5)
_cell_angle_alpha                90
_cell_angle_beta                 94.613(7)
_cell_angle_gamma                90
_cell_volume                     2275.7(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8131
_cell_measurement_temperature    273.15
_cell_measurement_theta_max      26.36
_cell_measurement_theta_min      2.30
_exptl_absorpt_coefficient_mu    0.077
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.5811
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1438 before and 0.0819 after correction.
The Ratio of minimum to maximum transmission is 0.7796.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.222
_exptl_crystal_description       block
_exptl_crystal_F_000             904.516
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_diffrn_reflns_av_R_equivalents  0.0432
_diffrn_reflns_av_unetI/netI     0.0380
_diffrn_reflns_Laue_measured_fraction_full 0.9335
_diffrn_reflns_Laue_measured_fraction_max 0.9372
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_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            18909
_diffrn_reflns_point_group_measured_fraction_full 0.9335
_diffrn_reflns_point_group_measured_fraction_max 0.9372
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         2.74
_diffrn_ambient_temperature      273.15
_diffrn_measured_fraction_theta_full 0.9335
_diffrn_measured_fraction_theta_max 0.9372
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              12
_reflns_limit_h_min              -12
_reflns_limit_k_max              11
_reflns_limit_k_min              0
_reflns_limit_l_max              29
_reflns_limit_l_min              0
_reflns_number_gt                3571
_reflns_number_total             4356
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'SAINT V8.40E (?, 2016)'
_computing_data_reduction        'SAINT V8.40E (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         0.7561
_refine_diff_density_min         -0.8460
_refine_diff_density_rms         0.2368
_refine_ls_d_res_high            0.8001
_refine_ls_d_res_low             7.4218
_refine_ls_goodness_of_fit_ref   1.2831
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    54
_refine_ls_number_parameters     284
_refine_ls_number_reflns         4356
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1155
_refine_ls_R_factor_gt           0.1012
_refine_ls_restrained_S_all      1.2831
_refine_ls_shift/su_max          0.0007
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2735
_refine_ls_wR_factor_ref         0.2979
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Riding coordinates:
 N2(H2)
2.b Ternary CH refined with riding coordinates:
 C14(H14), C18(H18)
2.c Secondary CH2 refined with riding coordinates:
 C15(H15a,H15b), C16(H16a,H16b), C17(H17a,H17b), C19(H19a,H19b), C20(H20a,
 H20b), C24(H24a,H24b)
2.d Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2a), C7(H7), C8(H8), C12(H12), C13(H13), C23(H23)
2.e Idealised Me refined as rotating group:
 C10(H10a,H10b,H10c), C22(H22a,H22b,H22c), C25(H25a,H25b,H25c), C26(H26a,H26b,
 H26c)
;
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_refinement_flags_posn
O1 O 0.3358(2) 0.2839(2) 0.27730(8) 0.0510(6) Uani 1.000000 .
O2 O 0.0097(2) 0.48588(19) 0.22435(8) 0.0501(6) Uani 1.000000 .
N2 N 0.0203(2) 0.3077(2) 0.28997(9) 0.0355(5) Uani 1.000000 .
H2 H -0.0137(2) 0.2413(2) 0.26901(9) 0.0426(6) Uiso 1.000000 R
N3 N 0.09968(18) 0.66222(19) 0.31984(8) 0.0313(5) Uani 1.000000 .
C C 0.2850(2) 0.5184(2) 0.30195(9) 0.0295(5) Uani 1.000000 .
C1 C 0.0688(3) 0.2017(3) 0.44148(12) 0.0463(7) Uani 1.000000 .
H1 H 0.0555(3) 0.1281(3) 0.46614(12) 0.0556(8) Uiso 1.000000 R
C2 C 0.0316(3) 0.1852(3) 0.38392(11) 0.0402(6) Uani 1.000000 .
H2a H -0.0073(3) 0.1029(3) 0.36978(11) 0.0482(7) Uiso 1.000000 R
C3 C 0.0549(2) 0.2965(2) 0.34848(10) 0.0310(5) Uani 1.000000 .
C4 C 0.1163(2) 0.4192(2) 0.36869(9) 0.0290(5) Uani 1.000000 .
C5 C 0.1347(2) 0.5146(2) 0.31785(9) 0.0279(5) Uani 1.000000 .
C6 C 0.3461(2) 0.3728(2) 0.31454(10) 0.0323(5) Uani 1.000000 .
C7 C 0.4171(2) 0.3428(3) 0.36998(10) 0.0358(6) Uani 1.000000 .
H7 H 0.3978(2) 0.3958(3) 0.40128(10) 0.0429(7) Uiso 1.000000 R
C8 C 0.5076(3) 0.2431(3) 0.37686(12) 0.0417(6) Uani 1.000000 .
H8 H 0.5122(3) 0.1786(3) 0.34762(12) 0.0501(8) Uiso 1.000000 R
C9 C 0.6033(3) 0.2262(3) 0.42827(12) 0.0501(7) Uani 1.000000 .
C10 C 0.5374(4) 0.2563(4) 0.48347(13) 0.0680(10) Uani 1.000000 .
H10a H 0.4597(17) 0.199(2) 0.4848(6) 0.1020(16) Uiso 1.000000 GR
H10b H 0.5987(11) 0.235(3) 0.51553(13) 0.1020(16) Uiso 1.000000 GR
H10c H 0.513(3) 0.3532(8) 0.4845(6) 0.1020(16) Uiso 1.000000 GR
C11 C 0.0473(2) 0.4369(2) 0.27095(10) 0.0338(6) Uani 1.000000 .
C12 C 0.1498(2) 0.4332(3) 0.42652(10) 0.0352(6) Uani 1.000000 .
H12 H 0.1887(2) 0.5152(3) 0.44094(10) 0.0423(7) Uiso 1.000000 R
C13 C 0.1244(3) 0.3229(3) 0.46291(11) 0.0436(7) Uani 1.000000 .
H13 H 0.1454(3) 0.3320(3) 0.50180(11) 0.0524(8) Uiso 1.000000 R
C14 C 0.2213(2) 0.7485(2) 0.32994(11) 0.0345(6) Uani 1.000000 .
H14 H 0.2329(2) 0.8041(2) 0.29582(11) 0.0414(7) Uiso 1.000000 R
C15 C 0.1968(3) 0.8473(3) 0.37852(14) 0.0587(9) Uani 1.000000 .
H15a H 0.2734(3) 0.8494(3) 0.40599(14) 0.0705(11) Uiso 1.000000 R
H15b H 0.1803(3) 0.9413(3) 0.36426(14) 0.0705(11) Uiso 1.000000 R
C16 C 0.0798(5) 0.7938(4) 0.40507(14) 0.0709(11) Uani 1.000000 .
H16a H 0.1066(5) 0.7353(4) 0.43753(14) 0.0851(13) Uiso 1.000000 R
H16b H 0.0264(5) 0.8704(4) 0.41760(14) 0.0851(13) Uiso 1.000000 R
C17 C 0.0007(3) 0.7075(3) 0.35817(14) 0.0522(8) Uani 1.000000 .
H17a H -0.0671(3) 0.7645(3) 0.33806(14) 0.0626(9) Uiso 1.000000 R
H17b H -0.0413(3) 0.6274(3) 0.37445(14) 0.0626(9) Uiso 1.000000 R
C18 C 0.3377(2) 0.6452(2) 0.33896(10) 0.0312(5) Uani 1.000000 .
H18 H 0.3465(2) 0.6165(2) 0.37892(10) 0.0374(6) Uiso 1.000000 R
C19 C 0.4681(3) 0.7183(3) 0.32469(13) 0.0450(7) Uani 1.000000 .
H19a H 0.4877(3) 0.6881(3) 0.28706(13) 0.0540(8) Uiso 1.000000 R
H19b H 0.4512(3) 0.8181(3) 0.32259(13) 0.0540(8) Uiso 1.000000 R
C20 C 0.5934(3) 0.6956(3) 0.36475(13) 0.0457(7) Uani 1.000000 .
H20a H 0.6601(3) 0.7619(3) 0.35450(13) 0.0549(8) Uiso 1.000000 R
H20b H 0.5722(3) 0.7183(3) 0.40301(13) 0.0549(8) Uiso 1.000000 R
C21 C 0.6542(2) 0.5522(3) 0.36577(12) 0.0425(6) Uani 1.000000 .
C22 C 0.6886(3) 0.4952(3) 0.30928(14) 0.0588(8) Uani 1.000000 .
H22a H 0.6105(6) 0.457(2) 0.2894(5) 0.0882(13) Uiso 1.000000 GR
H22b H 0.723(2) 0.5693(7) 0.2871(4) 0.0882(13) Uiso 1.000000 GR
H22c H 0.7547(19) 0.4236(19) 0.31534(14) 0.0882(13) Uiso 1.000000 GR
C23 C 0.6737(3) 0.4816(3) 0.41448(13) 0.0499(7) Uani 1.000000 .
H23 H 0.6576(3) 0.5296(3) 0.44746(13) 0.0599(9) Uiso 1.000000 R
C24 C 0.7191(3) 0.3329(3) 0.42152(14) 0.0555(8) Uani 1.000000 .
H24a H 0.7818(3) 0.3267(3) 0.45472(14) 0.0666(10) Uiso 1.000000 R
H24b H 0.7653(3) 0.3064(3) 0.38873(14) 0.0666(10) Uiso 1.000000 R
C25 C 0.2958(3) 0.5483(3) 0.23828(10) 0.0450(7) Uani 1.000000 .
H25a H 0.2490(19) 0.4773(13) 0.21599(11) 0.0675(10) Uiso 1.000000 GR
H25b H 0.258(2) 0.6380(10) 0.2288(2) 0.0675(10) Uiso 1.000000 GR
H25c H 0.3874(3) 0.548(2) 0.2304(2) 0.0675(10) Uiso 1.000000 GR
C26 C 0.6610(4) 0.0779(4) 0.43050(17) 0.0730(11) Uani 1.000000 .
H26a H 0.709(2) 0.0620(11) 0.3976(6) 0.1096(17) Uiso 1.000000 GR
H26b H 0.720(2) 0.0676(10) 0.4641(7) 0.1096(17) Uiso 1.000000 GR
H26c H 0.5902(5) 0.0112(4) 0.4312(13) 0.1096(17) Uiso 1.000000 GR


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
O1 C6 1.221(3) . ?
O2 C11 1.228(3) . ?
N2 H2 0.8599 . ?
N2 C3 1.402(3) . ?
N2 C11 1.350(3) . ?
N3 C5 1.457(3) . ?
N3 C14 1.484(3) . ?
N3 C17 1.467(3) . ?
C C5 1.595(3) . ?
C C6 1.542(3) . ?
C C18 1.563(3) . ?
C C25 1.543(3) . ?
C1 H1 0.9300 . ?
C1 C2 1.390(4) . ?
C1 C13 1.368(4) . ?
C2 H2a 0.9300 . ?
C2 C3 1.386(3) . ?
C3 C4 1.394(3) . ?
C4 C5 1.531(3) . ?
C4 C12 1.387(3) . ?
C5 C11 1.550(3) . ?
C6 C7 1.470(3) . ?
C7 H7 0.9300 . ?
C7 C8 1.322(3) . ?
C8 H8 0.9300 . ?
C8 C9 1.499(4) . ?
C9 C10 1.538(4) . ?
C9 C24 1.571(5) . ?
C9 C26 1.532(4) . ?
C10 H10a 0.9600 . ?
C10 H10b 0.9600 . ?
C10 H10c 0.9600 . ?
C12 H12 0.9300 . ?
C12 C13 1.397(4) . ?
C13 H13 0.9300 . ?
C14 H14 0.9800 . ?
C14 C15 1.521(4) . ?
C14 C18 1.538(3) . ?
C15 H15a 0.9700 . ?
C15 H15b 0.9700 . ?
C15 C16 1.474(5) . ?
C16 H16a 0.9700 . ?
C16 H16b 0.9700 . ?
C16 C17 1.551(5) . ?
C17 H17a 0.9700 . ?
C17 H17b 0.9700 . ?
C18 H18 0.9800 . ?
C18 C19 1.553(3) . ?
C19 H19a 0.9700 . ?
C19 H19b 0.9700 . ?
C19 C20 1.534(4) . ?
C20 H20a 0.9700 . ?
C20 H20b 0.9700 . ?
C20 C21 1.502(4) . ?
C21 C22 1.507(4) . ?
C21 C23 1.335(4) . ?
C22 H22a 0.9600 . ?
C22 H22b 0.9600 . ?
C22 H22c 0.9600 . ?
C23 H23 0.9300 . ?
C23 C24 1.499(4) . ?
C24 H24a 0.9700 . ?
C24 H24b 0.9700 . ?
C25 H25a 0.9600 . ?
C25 H25b 0.9600 . ?
C25 H25c 0.9600 . ?
C26 H26a 0.9600 . ?
C26 H26b 0.9600 . ?
C26 H26c 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C3 N2 H2 124.5 . . ?
C11 N2 H2 124.54(12) . . ?
C11 N2 C3 110.93(18) . . ?
C14 N3 C5 110.10(17) . . ?
C17 N3 C5 119.0(2) . . ?
C17 N3 C14 109.5(2) . . ?
C6 C C5 107.94(17) . . ?
C18 C C5 100.05(17) . . ?
C18 C C6 118.65(18) . . ?
C25 C C5 112.13(18) . . ?
C25 C C6 107.25(19) . . ?
C25 C C18 110.7(2) . . ?
C2 C1 H1 119.03(15) . . ?
C13 C1 H1 119.03(15) . . ?
C13 C1 C2 121.9(2) . . ?
H2a C2 C1 121.37(15) . . ?
C3 C2 C1 117.3(2) . . ?
C3 C2 H2a 121.37(14) . . ?
C2 C3 N2 127.8(2) . . ?
C4 C3 N2 110.00(19) . . ?
C4 C3 C2 122.1(2) . . ?
C5 C4 C3 108.16(18) . . ?
C12 C4 C3 119.0(2) . . ?
C12 C4 C5 132.8(2) . . ?
C C5 N3 102.93(17) . . ?
C4 C5 N3 120.45(19) . . ?
C4 C5 C 112.11(17) . . ?
C11 C5 N3 111.18(17) . . ?
C11 C5 C 110.00(18) . . ?
C11 C5 C4 100.19(17) . . ?
C C6 O1 118.7(2) . . ?
C7 C6 O1 120.9(2) . . ?
C7 C6 C 120.47(19) . . ?
H7 C7 C6 118.87(13) . . ?
C8 C7 C6 122.3(2) . . ?
C8 C7 H7 118.87(16) . . ?
H8 C8 C7 117.54(16) . . ?
C9 C8 C7 124.9(2) . . ?
C9 C8 H8 117.54(15) . . ?
C10 C9 C8 111.8(3) . . ?
C24 C9 C8 106.6(2) . . ?
C24 C9 C10 110.0(3) . . ?
C26 C9 C8 110.3(3) . . ?
C26 C9 C10 109.5(3) . . ?
C26 C9 C24 108.7(3) . . ?
H10a C10 C9 109.5 . . ?
H10b C10 C9 109.5 . . ?
H10b C10 H10a 109.5 . . ?
H10c C10 C9 109.5 . . ?
H10c C10 H10a 109.5 . . ?
H10c C10 H10b 109.5 . . ?
N2 C11 O2 126.2(2) . . ?
C5 C11 O2 125.1(2) . . ?
C5 C11 N2 108.65(18) . . ?
H12 C12 C4 120.31(14) . . ?
C13 C12 C4 119.4(2) . . ?
C13 C12 H12 120.31(14) . . ?
C12 C13 C1 120.1(2) . . ?
H13 C13 C1 119.93(15) . . ?
H13 C13 C12 119.93(14) . . ?
H14 C14 N3 108.74(12) . . ?
C15 C14 N3 106.4(2) . . ?
C15 C14 H14 108.74(16) . . ?
C18 C14 N3 106.24(17) . . ?
C18 C14 H14 108.74(13) . . ?
C18 C14 C15 117.6(2) . . ?
H15a C15 C14 110.34(14) . . ?
H15b C15 C14 110.34(15) . . ?
H15b C15 H15a 108.6 . . ?
C16 C15 C14 106.9(2) . . ?
C16 C15 H15a 110.34(19) . . ?
C16 C15 H15b 110.34(18) . . ?
H16a C16 C15 110.66(19) . . ?
H16b C16 C15 110.66(17) . . ?
H16b C16 H16a 108.8 . . ?
C17 C16 C15 105.4(2) . . ?
C17 C16 H16a 110.66(17) . . ?
C17 C16 H16b 110.66(18) . . ?
C16 C17 N3 105.1(3) . . ?
H17a C17 N3 110.73(14) . . ?
H17a C17 C16 110.73(17) . . ?
H17b C17 N3 110.73(14) . . ?
H17b C17 C16 110.73(17) . . ?
H17b C17 H17a 108.8 . . ?
C14 C18 C 101.45(17) . . ?
H18 C18 C 108.78(12) . . ?
H18 C18 C14 108.78(13) . . ?
C19 C18 C 119.0(2) . . ?
C19 C18 C14 109.54(19) . . ?
C19 C18 H18 108.78(13) . . ?
H19a C19 C18 107.70(14) . . ?
H19b C19 C18 107.70(13) . . ?
H19b C19 H19a 107.1 . . ?
C20 C19 C18 118.4(2) . . ?
C20 C19 H19a 107.70(17) . . ?
C20 C19 H19b 107.70(15) . . ?
H20a C20 C19 108.04(15) . . ?
H20b C20 C19 108.04(17) . . ?
H20b C20 H20a 107.3 . . ?
C21 C20 C19 117.1(2) . . ?
C21 C20 H20a 108.04(14) . . ?
C21 C20 H20b 108.04(16) . . ?
C22 C21 C20 116.0(3) . . ?
C23 C21 C20 120.5(3) . . ?
C23 C21 C22 123.5(3) . . ?
H22a C22 C21 109.5 . . ?
H22b C22 C21 109.5 . . ?
H22b C22 H22a 109.5 . . ?
H22c C22 C21 109.5 . . ?
H22c C22 H22a 109.5 . . ?
H22c C22 H22b 109.5 . . ?
H23 C23 C21 116.63(18) . . ?
C24 C23 C21 126.7(3) . . ?
C24 C23 H23 116.63(18) . . ?
C23 C24 C9 113.8(2) . . ?
H24a C24 C9 108.79(15) . . ?
H24a C24 C23 108.79(16) . . ?
H24b C24 C9 108.79(17) . . ?
H24b C24 C23 108.79(18) . . ?
H24b C24 H24a 107.7 . . ?
H25a C25 C 109.5 . . ?
H25b C25 C 109.5 . . ?
H25b C25 H25a 109.5 . . ?
H25c C25 C 109.5 . . ?
H25c C25 H25a 109.5 . . ?
H25c C25 H25b 109.5 . . ?
H26a C26 C9 109.5 . . ?
H26b C26 C9 109.5 . . ?
H26b C26 H26a 109.5 . . ?
H26c C26 C9 109.5 . . ?
H26c C26 H26a 109.5 . . ?
H26c C26 H26b 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
O1 C6 C C5 88.5(2) . . . . ?
O1 C6 C C18 -158.8(2) . . . . ?
O1 C6 C C25 -32.5(3) . . . . ?
O1 C6 C7 C8 22.9(3) . . . . ?
O2 C11 N2 C3 -167.7(3) . . . . ?
O2 C11 C5 N3 37.2(3) . . . . ?
O2 C11 C5 C -76.1(3) . . . . ?
O2 C11 C5 C4 165.7(3) . . . . ?
N2 C3 C2 C1 -176.4(3) . . . . ?
N2 C3 C4 C5 -5.5(2) . . . . ?
N2 C3 C4 C12 175.38(19) . . . . ?
N2 C11 C5 N3 -142.83(19) . . . . ?
N2 C11 C5 C 103.81(19) . . . . ?
N2 C11 C5 C4 -14.4(2) . . . . ?
N3 C5 C C6 164.62(16) . . . . ?
N3 C5 C C18 39.92(17) . . . . ?
N3 C5 C C25 -77.46(19) . . . . ?
N3 C5 C4 C3 133.7(2) . . . . ?
N3 C5 C4 C12 -47.3(3) . . . . ?
N3 C14 C15 C16 14.2(2) . . . . ?
N3 C14 C18 C 29.7(2) . . . . ?
N3 C14 C18 C19 156.33(19) . . . . ?
N3 C17 C16 C15 25.6(2) . . . . ?
C C5 C4 C3 -105.01(18) . . . . ?
C C5 C4 C12 74.0(2) . . . . ?
C C6 C7 C8 -156.1(2) . . . . ?
C C18 C14 C15 148.7(2) . . . . ?
C C18 C19 C20 -107.5(2) . . . . ?
C1 C2 C3 C4 1.7(3) . . . . ?
C1 C13 C12 C4 0.9(3) . . . . ?
C2 C3 C4 C5 176.1(2) . . . . ?
C2 C3 C4 C12 -3.0(3) . . . . ?
C3 C4 C5 C11 11.62(19) . . . . ?
C3 C4 C12 C13 1.7(3) . . . . ?
C6 C7 C8 C9 166.4(3) . . . . ?
C7 C8 C9 C10 39.8(3) . . . . ?
C7 C8 C9 C24 -80.4(3) . . . . ?
C7 C8 C9 C26 161.8(3) . . . . ?
C8 C9 C24 C23 56.9(3) . . . . ?
C9 C24 C23 C21 -99.0(3) . . . . ?
C14 C15 C16 C17 -24.3(2) . . . . ?
C14 C18 C19 C20 136.5(2) . . . . ?
C18 C19 C20 C21 69.2(3) . . . . ?
C19 C20 C21 C22 55.2(3) . . . . ?
C19 C20 C21 C23 -124.1(3) . . . . ?
C20 C21 C23 C24 172.9(2) . . . . ?


_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_zr
_database_code_depnum_ccdc_archive 'CCDC 2362922'
loop_
_audit_author_name
_audit_author_address
'Tanay Kundu'
;SRMIST, KTR
India
;
_audit_update_record             
;
2024-06-14 deposited with the CCDC.	2025-07-22 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT767_zr                  
;
PROBLEM: INS Embedded LIST 6 Instruction Should be LIST 4     Please Check
RESPONSE: LIST 4
;
_vrf_PLAT906_zr                  
;
PROBLEM: Large K Value in the Analysis of Variance ......     14.156 Check
RESPONSE: similar error appear upon repeated data collection
;
# Added during the CSD deposition process: Friday 14 June 2024 10:13 PM
# end Validation Reply Form

_audit_creation_date             2024-05-02
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_chemical_formula_moiety         'C22 H27 N O2'
_chemical_formula_sum            'C22 H27 N O2'
_chemical_formula_weight         337.45
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.00313 0.00162 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.21560 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.00304 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
N 0.00612 0.00332 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.52900 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
O 0.01085 0.00610 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.25080 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x+1/2,y+1/2,-z+1/2
3 -x,-y,-z
4 x-1/2,-y-1/2,z-1/2

_symmetry_Int_Tables_number      14
_cell_length_a                   8.6648(3)
_cell_length_b                   21.5471(7)
_cell_length_c                   10.7458(3)
_cell_angle_alpha                90
_cell_angle_beta                 109.576(1)
_cell_angle_gamma                90
_cell_volume                     1890.29(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9960
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.27
_cell_measurement_theta_min      2.63
_exptl_absorpt_coefficient_mu    0.075
_exptl_absorpt_correction_T_max  0.987
_exptl_absorpt_correction_T_min  0.980
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0904 before and 0.0644 after correction.
The Ratio of minimum to maximum transmission is 0.9315.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.186
_exptl_crystal_description       block
_exptl_crystal_F_000             728
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.18
_diffrn_reflns_av_R_equivalents  0.0632
_diffrn_reflns_av_unetI/netI     0.0310
_diffrn_reflns_Laue_measured_fraction_full 1.0000
_diffrn_reflns_Laue_measured_fraction_max 0.9979
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            49003
_diffrn_reflns_point_group_measured_fraction_full 1.0000
_diffrn_reflns_point_group_measured_fraction_max 0.9979
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         28.31
_diffrn_reflns_theta_min         1.89
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 1.0000
_diffrn_measured_fraction_theta_max 0.9979
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              7
_reflns_limit_h_min              -11
_reflns_limit_k_max              28
_reflns_limit_k_min              0
_reflns_limit_l_max              14
_reflns_limit_l_min              -6
_reflns_number_gt                3727
_reflns_number_total             4715
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'SAINT V8.40E (?, 2016)'
_computing_data_reduction        'SAINT V8.40E (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         0.3063
_refine_diff_density_min         -0.2244
_refine_diff_density_rms         0.0589
_refine_ls_d_res_high            0.7494
_refine_ls_d_res_low             10.7736
_refine_ls_goodness_of_fit_ref   1.0835
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    39
_refine_ls_number_parameters     241
_refine_ls_number_reflns         4703
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0854
_refine_ls_R_factor_gt           0.0673
_refine_ls_restrained_S_all      1.0835
_refine_ls_shift/su_max          -0.0007
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0400P)²+1.0885P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1397
_refine_ls_wR_factor_ref         0.1504
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C6(H6), C7(H7)
2.b Secondary CH2 refined with riding coordinates:
 C4(H4a,H4b), C13(H13a,H13b), C14(H14a,H14b)
2.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C10(H10), C11(H11), C12(H12), C15(H15), C21(H21), C22(H22)
2.d Idealised Me refined as rotating group:
 C17(H17a,H17b,H17c), C19(H19a,H19b,H19c), C20(H20a,H20b,H20c)
;
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_refinement_flags_posn
O1 O 0.85258(18) 0.24863(8) 0.37471(16) 0.0643(5) Uani 1.000000 .
O2 O 0.65535(18) 0.25030(7) 0.58492(13) 0.0531(4) Uani 1.000000 .
N1 N 0.6158(2) 0.19187(8) 0.52547(16) 0.0475(4) Uani 1.000000 .
C1 C 0.5942(5) 0.47878(14) 0.2842(3) 0.0746(8) Uani 1.000000 .
C2 C 0.4536(3) 0.43547(8) 0.2227(2) 0.0459(5) Uani 1.000000 .
C3 C 0.3834(2) 0.40032(9) 0.2899(2) 0.0459(5) Uani 1.000000 .
H3 H 0.2985(2) 0.37485(9) 0.2401(2) 0.0551(5) Uiso 1.000000 R
C4 C 0.4248(3) 0.39687(9) 0.4369(2) 0.0515(5) Uani 1.000000 .
H4a H 0.5245(3) 0.42051(9) 0.4768(2) 0.0619(6) Uiso 1.000000 R
H4b H 0.3384(3) 0.41776(9) 0.4591(2) 0.0619(6) Uiso 1.000000 R
C5 C 0.4496(2) 0.33197(9) 0.50332(18) 0.0410(4) Uani 1.000000 .
C6 C 0.5978(2) 0.29883(8) 0.48469(17) 0.0374(4) Uani 1.000000 .
H6 H 0.6860(2) 0.32918(8) 0.49719(17) 0.0449(5) Uiso 1.000000 R
C7 C 0.5737(2) 0.26315(8) 0.35443(16) 0.0337(4) Uani 1.000000 .
H7 H 0.4719(2) 0.27498(8) 0.28485(16) 0.0404(4) Uiso 1.000000 R
C8 C 0.5680(2) 0.19747(8) 0.40037(17) 0.0367(4) Uani 1.000000 .
C9 C 0.5175(2) 0.14271(8) 0.3151(2) 0.0426(4) Uani 1.000000 .
C10 C 0.5194(3) 0.14296(10) 0.1871(2) 0.0573(6) Uani 1.000000 .
H10 H 0.5500(3) 0.17874(10) 0.1528(2) 0.0688(7) Uiso 1.000000 R
C11 C 0.4761(4) 0.09021(13) 0.1094(3) 0.0792(8) Uani 1.000000 .
H11 H 0.4784(4) 0.09080(13) 0.0235(3) 0.0950(10) Uiso 1.000000 R
C12 C 0.4300(4) 0.03746(13) 0.1576(4) 0.0872(9) Uani 1.000000 .
H12 H 0.4023(4) 0.00210(13) 0.1052(4) 0.1047(11) Uiso 1.000000 R
C13 C 0.4045(3) 0.42915(9) 0.0746(2) 0.0525(5) Uani 1.000000 .
H13a H 0.2986(3) 0.40892(9) 0.0411(2) 0.0630(6) Uiso 1.000000 R
H13b H 0.3939(3) 0.47014(9) 0.0353(2) 0.0630(6) Uiso 1.000000 R
C14 C 0.5307(3) 0.39127(10) 0.0334(2) 0.0545(5) Uani 1.000000 .
H14a H 0.4844(3) 0.37843(10) -0.0582(2) 0.0655(7) Uiso 1.000000 R
H14b H 0.6279(3) 0.41593(10) 0.0436(2) 0.0655(7) Uiso 1.000000 R
C15 C 0.5726(3) 0.33593(8) 0.12214(17) 0.0430(4) Uani 1.000000 .
H15 H 0.4874(3) 0.30824(8) 0.11401(17) 0.0516(5) Uiso 1.000000 R
C16 C 0.7161(2) 0.32128(8) 0.21124(17) 0.0387(4) Uani 1.000000 .
C17 C 0.8769(3) 0.35070(12) 0.2201(3) 0.0630(6) Uani 1.000000 .
H17a H 0.8593(4) 0.3810(6) 0.1513(11) 0.0945(9) Uiso 1.000000 GR
H17b H 0.9233(11) 0.3705(7) 0.3045(7) 0.0945(9) Uiso 1.000000 GR
H17c H 0.9507(8) 0.31935(17) 0.2103(18) 0.0945(9) Uiso 1.000000 GR
C18 C 0.7248(2) 0.27405(8) 0.31275(18) 0.0387(4) Uani 1.000000 .
C19 C 0.4903(3) 0.34383(11) 0.6522(2) 0.0591(6) Uani 1.000000 .
H19a H 0.4047(10) 0.3682(7) 0.6662(2) 0.0887(9) Uiso 1.000000 GR
H19b H 0.499(2) 0.30489(11) 0.6975(3) 0.0887(9) Uiso 1.000000 GR
H19c H 0.5923(11) 0.3658(7) 0.6857(4) 0.0887(9) Uiso 1.000000 GR
C20 C 0.2938(2) 0.29267(11) 0.4535(2) 0.0532(5) Uani 1.000000 .
H20a H 0.3130(6) 0.2531(3) 0.4969(11) 0.0798(8) Uiso 1.000000 GR
H20b H 0.2063(5) 0.3135(4) 0.4724(14) 0.0798(8) Uiso 1.000000 GR
H20c H 0.2645(11) 0.2867(6) 0.3599(3) 0.0798(8) Uiso 1.000000 GR
C21 C 0.4248(4) 0.03674(12) 0.2833(4) 0.0874(9) Uani 1.000000 .
H21 H 0.3917(4) 0.00093(12) 0.3157(4) 0.1049(11) Uiso 1.000000 R
C22 C 0.4682(3) 0.08886(11) 0.3629(3) 0.0654(6) Uani 1.000000 .
H22 H 0.4645(3) 0.08789(11) 0.4484(3) 0.0784(8) Uiso 1.000000 R
H1a H 0.624(4) 0.4824(15) 0.373(3) 0.105(11) Uiso 1.000000 .
H1b H 0.559(5) 0.519(2) 0.252(4) 0.144(15) Uiso 1.000000 .
H1c H 0.686(5) 0.4736(19) 0.251(4) 0.155(17) Uiso 1.000000 .


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
O1 C18 1.214(2) . ?
O2 N1 1.401(2) . ?
O2 C6 1.464(2) . ?
N1 C8 1.273(2) . ?
C1 C2 1.501(3) . ?
C1 H1a 0.90(3) . ?
C1 H1b 0.95(4) . ?
C1 H1c 0.98(5) . ?
C2 C3 1.327(3) . ?
C2 C13 1.510(3) . ?
C3 H3 0.9300 . ?
C3 C4 1.499(3) . ?
C4 H4a 0.9700 . ?
C4 H4b 0.9700 . ?
C4 C5 1.552(3) . ?
C5 C6 1.540(2) . ?
C5 C19 1.540(3) . ?
C5 C20 1.530(3) . ?
C6 H6 0.9800 . ?
C6 C7 1.549(2) . ?
C7 H7 0.9800 . ?
C7 C8 1.505(2) . ?
C7 C18 1.538(2) . ?
C8 C9 1.468(3) . ?
C9 C10 1.382(3) . ?
C9 C22 1.393(3) . ?
C10 H10 0.9300 . ?
C10 C11 1.385(3) . ?
C11 H11 0.9300 . ?
C11 C12 1.363(4) . ?
C12 H12 0.9300 . ?
C12 C21 1.367(5) . ?
C13 H13a 0.9700 . ?
C13 H13b 0.9700 . ?
C13 C14 1.544(3) . ?
C14 H14a 0.9700 . ?
C14 H14b 0.9700 . ?
C14 C15 1.494(3) . ?
C15 H15 0.9300 . ?
C15 C16 1.329(3) . ?
C16 C17 1.504(3) . ?
C16 C18 1.475(2) . ?
C17 H17a 0.9600 . ?
C17 H17b 0.9600 . ?
C17 H17c 0.9600 . ?
C19 H19a 0.9600 . ?
C19 H19b 0.9600 . ?
C19 H19c 0.9600 . ?
C20 H20a 0.9600 . ?
C20 H20b 0.9600 . ?
C20 H20c 0.9600 . ?
C21 H21 0.9300 . ?
C21 C22 1.385(4) . ?
C22 H22 0.9300 . ?

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
C6 O2 N1 109.59(13) . . ?
C8 N1 O2 109.85(15) . . ?
H1a C1 C2 115(2) . . ?
H1b C1 C2 107(2) . . ?
H1b C1 H1a 104(3) . . ?
H1c C1 C2 114(2) . . ?
H1c C1 H1a 114(3) . . ?
H1c C1 H1b 100(3) . . ?
C3 C2 C1 124.6(2) . . ?
C13 C2 C1 114.9(2) . . ?
C13 C2 C3 120.26(18) . . ?
H3 C3 C2 116.20(12) . . ?
C4 C3 C2 127.6(2) . . ?
C4 C3 H3 116.20(12) . . ?
H4a C4 C3 107.69(12) . . ?
H4b C4 C3 107.69(11) . . ?
H4b C4 H4a 107.1 . . ?
C5 C4 C3 118.47(16) . . ?
C5 C4 H4a 107.69(11) . . ?
C5 C4 H4b 107.69(10) . . ?
C6 C5 C4 110.54(15) . . ?
C19 C5 C4 106.06(16) . . ?
C19 C5 C6 107.56(16) . . ?
C20 C5 C4 111.58(17) . . ?
C20 C5 C6 111.97(16) . . ?
C20 C5 C19 108.86(17) . . ?
C5 C6 O2 109.20(14) . . ?
H6 C6 O2 108.55(9) . . ?
H6 C6 C5 108.55(10) . . ?
C7 C6 O2 102.71(13) . . ?
C7 C6 C5 118.81(14) . . ?
C7 C6 H6 108.55(9) . . ?
H7 C7 C6 112.02(9) . . ?
C8 C7 C6 100.35(13) . . ?
C8 C7 H7 112.02(9) . . ?
C18 C7 C6 108.50(14) . . ?
C18 C7 H7 112.02(9) . . ?
C18 C7 C8 111.34(14) . . ?
C7 C8 N1 113.63(16) . . ?
C9 C8 N1 120.43(17) . . ?
C9 C8 C7 125.93(16) . . ?
C10 C9 C8 121.19(18) . . ?
C22 C9 C8 120.23(19) . . ?
C22 C9 C10 118.6(2) . . ?
H10 C10 C9 119.82(12) . . ?
C11 C10 C9 120.4(2) . . ?
C11 C10 H10 119.82(17) . . ?
H11 C11 C10 119.66(17) . . ?
C12 C11 C10 120.7(3) . . ?
C12 C11 H11 119.66(18) . . ?
H12 C12 C11 120.14(18) . . ?
C21 C12 C11 119.7(3) . . ?
C21 C12 H12 120.14(16) . . ?
H13a C13 C2 109.22(12) . . ?
H13b C13 C2 109.22(10) . . ?
H13b C13 H13a 107.9 . . ?
C14 C13 C2 111.95(16) . . ?
C14 C13 H13a 109.22(12) . . ?
C14 C13 H13b 109.22(10) . . ?
H14a C14 C13 110.45(11) . . ?
H14b C14 C13 110.45(12) . . ?
H14b C14 H14a 108.6 . . ?
C15 C14 C13 106.42(16) . . ?
C15 C14 H14a 110.45(11) . . ?
C15 C14 H14b 110.45(12) . . ?
H15 C15 C14 115.91(12) . . ?
C16 C15 C14 128.17(19) . . ?
C16 C15 H15 115.91(11) . . ?
C17 C16 C15 124.69(18) . . ?
C18 C16 C15 120.01(17) . . ?
C18 C16 C17 115.28(17) . . ?
H17a C17 C16 109.5 . . ?
H17b C17 C16 109.5 . . ?
H17b C17 H17a 109.5 . . ?
H17c C17 C16 109.5 . . ?
H17c C17 H17a 109.5 . . ?
H17c C17 H17b 109.5 . . ?
C7 C18 O1 118.71(16) . . ?
C16 C18 O1 121.86(17) . . ?
C16 C18 C7 118.90(15) . . ?
H19a C19 C5 109.5 . . ?
H19b C19 C5 109.5 . . ?
H19b C19 H19a 109.5 . . ?
H19c C19 C5 109.5 . . ?
H19c C19 H19a 109.5 . . ?
H19c C19 H19b 109.5 . . ?
H20a C20 C5 109.5 . . ?
H20b C20 C5 109.5 . . ?
H20b C20 H20a 109.5 . . ?
H20c C20 C5 109.5 . . ?
H20c C20 H20a 109.5 . . ?
H20c C20 H20b 109.5 . . ?
H21 C21 C12 119.70(16) . . ?
C22 C21 C12 120.6(3) . . ?
C22 C21 H21 119.70(18) . . ?
C21 C22 C9 120.1(3) . . ?
H22 C22 C9 119.97(14) . . ?
H22 C22 C21 119.97(18) . . ?

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
O1 C18 C7 C6 72.78(19) . . . . ?
O1 C18 C7 C8 -36.7(2) . . . . ?
O1 C18 C16 C15 162.00(19) . . . . ?
O1 C18 C16 C17 -19.3(2) . . . . ?
O2 N1 C8 C7 2.02(17) . . . . ?
O2 N1 C8 C9 -179.32(14) . . . . ?
O2 C6 C5 C4 159.33(15) . . . . ?
O2 C6 C5 C19 43.96(17) . . . . ?
O2 C6 C5 C20 -75.60(16) . . . . ?
O2 C6 C7 C8 18.10(14) . . . . ?
O2 C6 C7 C18 -98.72(14) . . . . ?
N1 C8 C7 C6 -13.27(16) . . . . ?
N1 C8 C7 C18 101.42(17) . . . . ?
N1 C8 C9 C10 -157.56(19) . . . . ?
N1 C8 C9 C22 21.7(2) . . . . ?
C1 C2 C3 C4 1.2(3) . . . . ?
C1 C2 C13 C14 72.7(2) . . . . ?
C2 C3 C4 C5 -130.9(2) . . . . ?
C2 C13 C14 C15 45.00(18) . . . . ?
C3 C4 C5 C6 63.7(2) . . . . ?
C3 C4 C5 C19 180.0(2) . . . . ?
C3 C4 C5 C20 -61.6(2) . . . . ?
C4 C5 C6 C7 -83.45(16) . . . . ?
C5 C6 C7 C8 -102.49(17) . . . . ?
C5 C6 C7 C18 140.69(16) . . . . ?
C6 C7 C8 C9 168.17(13) . . . . ?
C6 C7 C18 C16 -99.04(14) . . . . ?
C7 C8 C9 C10 20.9(2) . . . . ?
C7 C8 C9 C22 -159.8(2) . . . . ?
C7 C18 C16 C15 -26.45(19) . . . . ?
C7 C18 C16 C17 152.27(17) . . . . ?
C8 C9 C10 C11 178.0(2) . . . . ?
C8 C9 C22 C21 -178.3(2) . . . . ?
C9 C10 C11 C12 0.4(3) . . . . ?
C9 C22 C21 C12 0.1(3) . . . . ?
C10 C11 C12 C21 0.7(3) . . . . ?
C11 C12 C21 C22 -1.0(3) . . . . ?
C13 C14 C15 C16 -115.65(18) . . . . ?
C14 C15 C16 C17 -14.4(3) . . . . ?
C14 C15 C16 C18 164.21(19) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
