# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_bpaiblav
_database_code_depnum_ccdc_archive 'CCDC 2038581'
loop_
_audit_author_name
_audit_author_address
'Debasish Haldar'
;IISER Kolkata
India
;
_audit_update_record             
;
2020-10-15 deposited with the CCDC.	2021-10-12 downloaded from the CCDC.
;
_audit_creation_date             2018-10-31
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.04.26 svn.r3504 for OlexSys, GUI svn.r5492)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C34 H55 N5 O8'
_chemical_formula_sum            'C34 H55 N5 O8'
_chemical_formula_weight         661.83
_chemical_absolute_configuration S
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N O'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   9.5985(4)
_cell_length_b                   23.0985(11)
_cell_length_c                   16.6315(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3687.4(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3647
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.9000
_cell_measurement_theta_min      2.1180
_shelx_estimated_absorpt_T_max   0.983
_shelx_estimated_absorpt_T_min   0.978
_exptl_absorpt_coefficient_mu    0.085
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.87013
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear whiteish colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   whiteish
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.192
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             1432
_exptl_crystal_size_max          0.2589
_exptl_crystal_size_mid          0.2112
_exptl_crystal_size_min          0.1987
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0341
_diffrn_reflns_av_unetI/netI     0.0644
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            9097
_diffrn_reflns_point_group_measured_fraction_full 0.951
_diffrn_reflns_point_group_measured_fraction_max 0.950
_diffrn_reflns_theta_full        25.024
_diffrn_reflns_theta_max         25.024
_diffrn_reflns_theta_min         1.763
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 7.9580
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -20.00   31.00   1.0000   22.5000
omega____ theta____ kappa____ phi______ frames
    -      -25.6054  -99.0000   30.0000 51

#__ type_ start__ end____ width___ exp.time_
  2 omega  -50.00   65.00   1.0000   22.5000
omega____ theta____ kappa____ phi______ frames
    -       27.0898  -57.0000   90.0000 115

#__ type_ start__ end____ width___ exp.time_
  3 omega  -11.00   14.00   1.0000   22.5000
omega____ theta____ kappa____ phi______ frames
    -       27.0898   57.0000 -150.0000 25
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0107242000
_diffrn_orient_matrix_UB_12      0.0298793000
_diffrn_orient_matrix_UB_13      0.0077939000
_diffrn_orient_matrix_UB_21      -0.0073598000
_diffrn_orient_matrix_UB_22      -0.0052228000
_diffrn_orient_matrix_UB_23      0.0418063000
_diffrn_orient_matrix_UB_31      0.0727440000
_diffrn_orient_matrix_UB_32      -0.0048571000
_diffrn_orient_matrix_UB_33      0.0030150000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.701
_reflns_Friedel_fraction_full    0.896
_reflns_Friedel_fraction_max     0.896
_reflns_number_gt                5500
_reflns_number_total             6207
_reflns_odcompleteness_completeness 92.71
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     25.63
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.169
_refine_diff_density_min         -0.268
_refine_diff_density_rms         0.046
_refine_ls_abs_structure_details 
;
 Flack x determined using 1862 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.0002(10)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     436
_refine_ls_number_reflns         6207
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0562
_refine_ls_R_factor_gt           0.0482
_refine_ls_restrained_S_all      1.070
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0361P)²+0.9198P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1048
_refine_ls_wR_factor_ref         0.1119
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C29(H29), C19(H19), C6(H6), C21(H21), C30(H30)
2.b Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C20(H20A,H20B)
2.c Aromatic/amide H refined with riding coordinates:
 N4(H4), N2(H2), N1(H1), N3(H3), N5(H5), C13(H13), C9(H9), C11(H11), C12(H12),
 C10(H10)
2.d Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C), C26(H26A,H26B,H26C), C2(H2A,H2B,H2C), C17(H17A,H17B,
 H17C), C27(H27A,H27B,H27C), C1(H1A,H1B,H1C), C31(H31A,H31B,H31C), C32(H32A,
 H32B,H32C), C3(H3A,H3B,H3C), C34(H34A,H34B,H34C), C22(H22A,H22B,H22C),
 C23(H23A,H23B,H23C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O3 O 0.3650(2) 0.52654(10) 0.39174(14) 0.0162(5) Uani 1 1 d . . . . .
O2 O 0.2944(2) 0.40480(11) 0.28174(14) 0.0188(6) Uani 1 1 d . . . . .
O1 O 0.1300(2) 0.38755(10) 0.18621(15) 0.0187(6) Uani 1 1 d . . . . .
O5 O 0.6947(2) 0.41385(12) 0.46826(15) 0.0230(6) Uani 1 1 d . . . . .
O6 O 0.8698(2) 0.50619(11) 0.32837(15) 0.0216(6) Uani 1 1 d . . . . .
O4 O 0.3511(3) 0.46325(11) 0.57039(14) 0.0229(6) Uani 1 1 d . . . . .
O8 O 0.7187(3) 0.59622(12) 0.23275(16) 0.0287(7) Uani 1 1 d . . . . .
O7 O 0.8621(3) 0.64815(12) 0.31060(18) 0.0342(7) Uani 1 1 d . . . . .
N4 N 0.5725(3) 0.41493(13) 0.35194(17) 0.0176(7) Uani 1 1 d . . . . .
H4 H 0.4927 0.4095 0.3296 0.021 Uiso 1 1 calc R . . . .
N2 N 0.1463(3) 0.49096(13) 0.39751(16) 0.0155(7) Uani 1 1 d . . . . .
H2 H 0.0720 0.4817 0.3716 0.019 Uiso 1 1 calc R . . . .
N1 N 0.1644(3) 0.47719(12) 0.22728(17) 0.0161(7) Uani 1 1 d . . . . .
H1 H 0.0930 0.4855 0.1983 0.019 Uiso 1 1 calc R . . . .
N3 N 0.3296(3) 0.40763(13) 0.45946(17) 0.0164(7) Uani 1 1 d . . . . .
H3 H 0.2773 0.3975 0.4199 0.020 Uiso 1 1 calc R . . . .
N5 N 0.6476(3) 0.53067(12) 0.35599(17) 0.0159(6) Uani 1 1 d . . . . .
H5 H 0.5633 0.5187 0.3616 0.019 Uiso 1 1 calc R . . . .
C5 C 0.2040(4) 0.42176(15) 0.2346(2) 0.0155(8) Uani 1 1 d . . . . .
C28 C 0.7446(4) 0.49323(17) 0.3329(2) 0.0190(8) Uani 1 1 d . . . . .
C14 C 0.2558(4) 0.51305(16) 0.3578(2) 0.0163(8) Uani 1 1 d . . . . .
C24 C 0.5865(4) 0.40507(16) 0.4315(2) 0.0173(8) Uani 1 1 d . . . . .
C15 C 0.1528(4) 0.48248(16) 0.4851(2) 0.0170(8) Uani 1 1 d . . . . .
C18 C 0.2896(4) 0.45140(16) 0.5082(2) 0.0168(8) Uani 1 1 d . . . . .
C8 C 0.2424(4) 0.63237(16) 0.2880(2) 0.0208(9) Uani 1 1 d . . . . .
C29 C 0.6787(4) 0.59092(16) 0.3722(2) 0.0181(8) Uani 1 1 d . . . . .
H29 H 0.5895 0.6116 0.3706 0.022 Uiso 1 1 calc R . . . .
C19 C 0.4614(4) 0.37743(16) 0.4734(2) 0.0164(8) Uani 1 1 d . . . . .
H19 H 0.4796 0.3783 0.5314 0.020 Uiso 1 1 calc R . . . .
C33 C 0.7662(4) 0.61513(17) 0.3036(3) 0.0249(9) Uani 1 1 d . . . . .
C6 C 0.2405(4) 0.52361(16) 0.2676(2) 0.0189(8) Uani 1 1 d . . . . .
H6 H 0.3338 0.5260 0.2440 0.023 Uiso 1 1 calc R . . . .
C16 C 0.1450(4) 0.54060(16) 0.5284(2) 0.0226(9) Uani 1 1 d . . . . .
H16A H 0.2221 0.5644 0.5123 0.034 Uiso 1 1 calc GR . . . .
H16B H 0.1486 0.5344 0.5854 0.034 Uiso 1 1 calc GR . . . .
H16C H 0.0593 0.5596 0.5147 0.034 Uiso 1 1 calc GR . . . .
C21 C 0.3501(4) 0.27584(16) 0.4939(2) 0.0251(9) Uani 1 1 d . . . . .
H21 H 0.2555 0.2898 0.4832 0.030 Uiso 1 1 calc R . . . .
C30 C 0.7393(4) 0.60071(17) 0.4565(2) 0.0249(9) Uani 1 1 d . . . . .
H30 H 0.8344 0.5853 0.4580 0.030 Uiso 1 1 calc R . . . .
C4 C 0.1532(4) 0.32378(15) 0.1839(2) 0.0217(8) Uani 1 1 d . . . . .
C25 C 0.6896(4) 0.43454(16) 0.3028(2) 0.0193(8) Uani 1 1 d . . . . .
C13 C 0.1979(4) 0.65691(17) 0.3589(2) 0.0259(9) Uani 1 1 d . . . . .
H13 H 0.1204 0.6419 0.3852 0.031 Uiso 1 1 calc R . . . .
C9 C 0.3582(4) 0.65506(17) 0.2502(2) 0.0286(9) Uani 1 1 d . . . . .
H9 H 0.3895 0.6386 0.2025 0.034 Uiso 1 1 calc R . . . .
C7 C 0.1658(4) 0.58100(15) 0.2528(2) 0.0220(8) Uani 1 1 d . . . . .
H7A H 0.1553 0.5867 0.1954 0.026 Uiso 1 1 calc R . . . .
H7B H 0.0734 0.5791 0.2762 0.026 Uiso 1 1 calc R . . . .
C26 C 0.8059(4) 0.39009(17) 0.3001(3) 0.0288(10) Uani 1 1 d . . . . .
H26A H 0.8439 0.3852 0.3531 0.043 Uiso 1 1 calc GR . . . .
H26B H 0.8777 0.4032 0.2643 0.043 Uiso 1 1 calc GR . . . .
H26C H 0.7696 0.3538 0.2813 0.043 Uiso 1 1 calc GR . . . .
C11 C 0.3832(4) 0.72637(19) 0.3532(3) 0.0333(11) Uani 1 1 d . . . . .
H11 H 0.4301 0.7578 0.3753 0.040 Uiso 1 1 calc R . . . .
C12 C 0.2677(4) 0.70370(17) 0.3914(3) 0.0316(10) Uani 1 1 d . . . . .
H12 H 0.2367 0.7200 0.4393 0.038 Uiso 1 1 calc R . . . .
C2 C 0.2998(4) 0.31193(18) 0.1538(2) 0.0277(10) Uani 1 1 d . . . . .
H2A H 0.3145 0.3321 0.1041 0.042 Uiso 1 1 calc GR . . . .
H2B H 0.3114 0.2711 0.1453 0.042 Uiso 1 1 calc GR . . . .
H2C H 0.3661 0.3250 0.1930 0.042 Uiso 1 1 calc GR . . . .
C20 C 0.4523(4) 0.31395(16) 0.4481(2) 0.0218(9) Uani 1 1 d . . . . .
H20A H 0.4277 0.3127 0.3916 0.026 Uiso 1 1 calc R . . . .
H20B H 0.5444 0.2970 0.4534 0.026 Uiso 1 1 calc R . . . .
C17 C 0.0309(4) 0.44354(19) 0.5089(2) 0.0256(9) Uani 1 1 d . . . . .
H17A H -0.0552 0.4618 0.4942 0.038 Uiso 1 1 calc GR . . . .
H17B H 0.0324 0.4373 0.5660 0.038 Uiso 1 1 calc GR . . . .
H17C H 0.0387 0.4071 0.4817 0.038 Uiso 1 1 calc GR . . . .
C27 C 0.6344(4) 0.44478(18) 0.2177(2) 0.0271(9) Uani 1 1 d . . . . .
H27A H 0.6063 0.4085 0.1946 0.041 Uiso 1 1 calc GR . . . .
H27B H 0.7063 0.4618 0.1853 0.041 Uiso 1 1 calc GR . . . .
H27C H 0.5558 0.4705 0.2198 0.041 Uiso 1 1 calc GR . . . .
C1 C 0.0459(4) 0.30444(19) 0.1233(3) 0.0324(11) Uani 1 1 d . . . . .
H1A H -0.0451 0.3160 0.1411 0.049 Uiso 1 1 calc GR . . . .
H1B H 0.0491 0.2631 0.1181 0.049 Uiso 1 1 calc GR . . . .
H1C H 0.0655 0.3220 0.0722 0.049 Uiso 1 1 calc GR . . . .
C31 C 0.6509(5) 0.56832(18) 0.5184(2) 0.0366(11) Uani 1 1 d . . . . .
H31A H 0.5546 0.5782 0.5111 0.055 Uiso 1 1 calc GR . . . .
H31B H 0.6799 0.5791 0.5716 0.055 Uiso 1 1 calc GR . . . .
H31C H 0.6628 0.5274 0.5113 0.055 Uiso 1 1 calc GR . . . .
C32 C 0.7436(5) 0.66522(18) 0.4777(2) 0.0322(10) Uani 1 1 d . . . . .
H32A H 0.8074 0.6847 0.4424 0.048 Uiso 1 1 calc GR . . . .
H32B H 0.7739 0.6698 0.5323 0.048 Uiso 1 1 calc GR . . . .
H32C H 0.6522 0.6815 0.4715 0.048 Uiso 1 1 calc GR . . . .
C10 C 0.4284(4) 0.70208(19) 0.2823(3) 0.0357(11) Uani 1 1 d . . . . .
H10 H 0.5058 0.7172 0.2561 0.043 Uiso 1 1 calc R . . . .
C3 C 0.1265(4) 0.29698(17) 0.2655(3) 0.0306(10) Uani 1 1 d . . . . .
H3A H 0.1962 0.3099 0.3028 0.046 Uiso 1 1 calc GR . . . .
H3B H 0.1302 0.2556 0.2612 0.046 Uiso 1 1 calc GR . . . .
H3C H 0.0361 0.3084 0.2844 0.046 Uiso 1 1 calc GR . . . .
C34 C 0.8030(5) 0.6088(2) 0.1631(3) 0.0421(12) Uani 1 1 d . . . . .
H34A H 0.7523 0.5989 0.1152 0.063 Uiso 1 1 calc GR . . . .
H34B H 0.8874 0.5865 0.1654 0.063 Uiso 1 1 calc GR . . . .
H34C H 0.8255 0.6493 0.1622 0.063 Uiso 1 1 calc GR . . . .
C22 C 0.3624(6) 0.21419(19) 0.4627(3) 0.0530(14) Uani 1 1 d . . . . .
H22A H 0.3409 0.2134 0.4063 0.080 Uiso 1 1 calc GR . . . .
H22B H 0.2983 0.1897 0.4911 0.080 Uiso 1 1 calc GR . . . .
H22C H 0.4557 0.2005 0.4709 0.080 Uiso 1 1 calc GR . . . .
C23 C 0.3751(6) 0.2775(2) 0.5836(3) 0.0555(15) Uani 1 1 d . . . . .
H23A H 0.4700 0.2671 0.5947 0.083 Uiso 1 1 calc GR . . . .
H23B H 0.3137 0.2507 0.6098 0.083 Uiso 1 1 calc GR . . . .
H23C H 0.3574 0.3159 0.6034 0.083 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O3 C14 1.231(4) . ?
O2 C5 1.233(4) . ?
O1 C5 1.333(4) . ?
O1 C4 1.490(4) . ?
O5 C24 1.222(4) . ?
O6 C28 1.240(4) . ?
O4 C18 1.221(4) . ?
O8 C33 1.336(5) . ?
O8 C34 1.443(5) . ?
O7 C33 1.201(4) . ?
N4 H4 0.8600 . ?
N4 C24 1.350(4) . ?
N4 C25 1.462(4) . ?
N2 H2 0.8600 . ?
N2 C14 1.342(5) . ?
N2 C15 1.470(4) . ?
N1 H1 0.8600 . ?
N1 C5 1.341(4) . ?
N1 C6 1.460(4) . ?
N3 H3 0.8600 . ?
N3 C18 1.352(5) . ?
N3 C19 1.463(4) . ?
N5 H5 0.8600 . ?
N5 C28 1.328(5) . ?
N5 C29 1.449(5) . ?
C28 C25 1.539(5) . ?
C14 C6 1.527(5) . ?
C24 C19 1.528(5) . ?
C15 C18 1.545(5) . ?
C15 C16 1.525(5) . ?
C15 C17 1.529(5) . ?
C8 C13 1.377(5) . ?
C8 C9 1.381(5) . ?
C8 C7 1.513(5) . ?
C29 H29 0.9800 . ?
C29 C33 1.523(5) . ?
C29 C30 1.535(5) . ?
C19 H19 0.9800 . ?
C19 C20 1.528(5) . ?
C6 H6 0.9800 . ?
C6 C7 1.527(5) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C21 H21 0.9800 . ?
C21 C20 1.522(5) . ?
C21 C22 1.520(6) . ?
C21 C23 1.513(6) . ?
C30 H30 0.9800 . ?
C30 C31 1.529(6) . ?
C30 C32 1.532(6) . ?
C4 C2 1.518(5) . ?
C4 C1 1.508(5) . ?
C4 C3 1.514(5) . ?
C25 C26 1.518(5) . ?
C25 C27 1.529(5) . ?
C13 H13 0.9300 . ?
C13 C12 1.381(5) . ?
C9 H9 0.9300 . ?
C9 C10 1.385(6) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C11 H11 0.9300 . ?
C11 C12 1.381(6) . ?
C11 C10 1.376(6) . ?
C12 H12 0.9300 . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C10 H10 0.9300 . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 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
C5 O1 C4 121.4(3) . . ?
C33 O8 C34 116.8(3) . . ?
C24 N4 H4 119.2 . . ?
C24 N4 C25 121.6(3) . . ?
C25 N4 H4 119.2 . . ?
C14 N2 H2 119.8 . . ?
C14 N2 C15 120.3(3) . . ?
C15 N2 H2 119.8 . . ?
C5 N1 H1 119.4 . . ?
C5 N1 C6 121.2(3) . . ?
C6 N1 H1 119.4 . . ?
C18 N3 H3 119.8 . . ?
C18 N3 C19 120.5(3) . . ?
C19 N3 H3 119.8 . . ?
C28 N5 H5 118.8 . . ?
C28 N5 C29 122.4(3) . . ?
C29 N5 H5 118.8 . . ?
O2 C5 O1 124.8(3) . . ?
O2 C5 N1 124.1(3) . . ?
O1 C5 N1 111.1(3) . . ?
O6 C28 N5 122.7(4) . . ?
O6 C28 C25 121.7(3) . . ?
N5 C28 C25 115.3(3) . . ?
O3 C14 N2 122.5(3) . . ?
O3 C14 C6 119.5(3) . . ?
N2 C14 C6 118.0(3) . . ?
O5 C24 N4 123.2(3) . . ?
O5 C24 C19 120.6(3) . . ?
N4 C24 C19 116.1(3) . . ?
N2 C15 C18 110.2(3) . . ?
N2 C15 C16 110.4(3) . . ?
N2 C15 C17 107.6(3) . . ?
C16 C15 C18 109.5(3) . . ?
C16 C15 C17 110.9(3) . . ?
C17 C15 C18 108.2(3) . . ?
O4 C18 N3 122.5(3) . . ?
O4 C18 C15 121.2(3) . . ?
N3 C18 C15 116.1(3) . . ?
C13 C8 C9 118.9(4) . . ?
C13 C8 C7 120.2(4) . . ?
C9 C8 C7 120.8(3) . . ?
N5 C29 H29 106.5 . . ?
N5 C29 C33 109.1(3) . . ?
N5 C29 C30 112.9(3) . . ?
C33 C29 H29 106.5 . . ?
C33 C29 C30 114.9(3) . . ?
C30 C29 H29 106.5 . . ?
N3 C19 C24 114.1(3) . . ?
N3 C19 H19 107.5 . . ?
N3 C19 C20 111.4(3) . . ?
C24 C19 H19 107.5 . . ?
C20 C19 C24 108.7(3) . . ?
C20 C19 H19 107.5 . . ?
O8 C33 C29 110.6(3) . . ?
O7 C33 O8 123.7(4) . . ?
O7 C33 C29 125.6(4) . . ?
N1 C6 C14 112.5(3) . . ?
N1 C6 H6 108.3 . . ?
N1 C6 C7 109.2(3) . . ?
C14 C6 H6 108.3 . . ?
C7 C6 C14 110.0(3) . . ?
C7 C6 H6 108.3 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C20 C21 H21 108.5 . . ?
C22 C21 H21 108.5 . . ?
C22 C21 C20 108.7(3) . . ?
C23 C21 H21 108.5 . . ?
C23 C21 C20 112.1(4) . . ?
C23 C21 C22 110.4(4) . . ?
C29 C30 H30 108.8 . . ?
C31 C30 C29 109.4(3) . . ?
C31 C30 H30 108.8 . . ?
C31 C30 C32 109.6(3) . . ?
C32 C30 C29 111.3(3) . . ?
C32 C30 H30 108.8 . . ?
O1 C4 C2 109.0(3) . . ?
O1 C4 C1 102.0(3) . . ?
O1 C4 C3 110.9(3) . . ?
C1 C4 C2 111.0(3) . . ?
C1 C4 C3 111.2(3) . . ?
C3 C4 C2 112.3(3) . . ?
N4 C25 C28 110.8(3) . . ?
N4 C25 C26 111.9(3) . . ?
N4 C25 C27 107.4(3) . . ?
C26 C25 C28 110.7(3) . . ?
C26 C25 C27 109.4(3) . . ?
C27 C25 C28 106.5(3) . . ?
C8 C13 H13 119.8 . . ?
C8 C13 C12 120.5(4) . . ?
C12 C13 H13 119.8 . . ?
C8 C9 H9 119.6 . . ?
C8 C9 C10 120.9(4) . . ?
C10 C9 H9 119.6 . . ?
C8 C7 C6 113.0(3) . . ?
C8 C7 H7A 109.0 . . ?
C8 C7 H7B 109.0 . . ?
C6 C7 H7A 109.0 . . ?
C6 C7 H7B 109.0 . . ?
H7A C7 H7B 107.8 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C12 C11 H11 120.2 . . ?
C10 C11 H11 120.2 . . ?
C10 C11 C12 119.5(4) . . ?
C13 C12 H12 119.8 . . ?
C11 C12 C13 120.4(4) . . ?
C11 C12 H12 119.8 . . ?
C4 C2 H2A 109.5 . . ?
C4 C2 H2B 109.5 . . ?
C4 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C19 C20 H20A 108.0 . . ?
C19 C20 H20B 108.0 . . ?
C21 C20 C19 117.0(3) . . ?
C21 C20 H20A 108.0 . . ?
C21 C20 H20B 108.0 . . ?
H20A C20 H20B 107.3 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C4 C1 H1A 109.5 . . ?
C4 C1 H1B 109.5 . . ?
C4 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C9 C10 H10 120.1 . . ?
C11 C10 C9 119.8(4) . . ?
C11 C10 H10 120.1 . . ?
C4 C3 H3A 109.5 . . ?
C4 C3 H3B 109.5 . . ?
C4 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
O8 C34 H34A 109.5 . . ?
O8 C34 H34B 109.5 . . ?
O8 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.021 0.217 0.000 7.2 0.1 ?
2 0.021 0.717 0.500 7.2 0.1 ?
3 0.479 0.283 0.000 7.2 0.1 ?
4 0.521 0.783 0.500 7.2 0.1 ?


_olex2_date_sample_data_collection 2018-10-31
_olex2_submission_special_instructions 'No special instructions were received'
