# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_form_1LT
_database_code_depnum_ccdc_archive 'CCDC 2019614'
loop_
_audit_author_name
_audit_author_address
'Giovanni Pierri'
;University of Salerno
Italy
;
_audit_update_record             
;
2020-07-31 deposited with the CCDC.	2020-09-02 downloaded from the CCDC.
;
_audit_creation_date             2020-07-09
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C42 H78 N6 O6'
_chemical_formula_sum            'C42 H78 N6 O6'
_chemical_formula_weight         763.10
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   11.3089(17)
_cell_length_b                   15.195(2)
_cell_length_c                   26.307(4)
_cell_angle_alpha                90
_cell_angle_beta                 97.4256(18)
_cell_angle_gamma                90
_cell_volume                     4482.5(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9957
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.45
_cell_measurement_theta_min      2.31
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.075
_exptl_absorpt_correction_T_max  0.2602
_exptl_absorpt_correction_T_min  0.1988
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/3 (Bruker,2014/3) was used for absorption correction.
wR2(int) was 0.0642 before and 0.0495 after correction.
The Ratio of minimum to maximum transmission is 0.7640.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.131
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1680
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0328
_diffrn_reflns_av_unetI/netI     0.0308
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            35067
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.475
_diffrn_reflns_theta_min         1.551
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-I CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7534
_reflns_number_total             9226
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_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    ?
_refine_diff_density_max         0.486
_refine_diff_density_min         -0.348
_refine_diff_density_rms         0.065
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     551
_refine_ls_number_reflns         9226
_refine_ls_number_restraints     23
_refine_ls_R_factor_all          0.0759
_refine_ls_R_factor_gt           0.0640
_refine_ls_restrained_S_all      1.053
_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)+(0.0835P)²+4.5582P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1736
_refine_ls_wR_factor_ref         0.1832
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid bond restraints
 C25B, C26B, C27B, C28B
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Uiso/Uaniso restraints and constraints
C25B \\sim C26B \\sim C27B \\sim C28B: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08
4. Others
 Sof(C6B)=Sof(H6BA)=Sof(H6BB)=Sof(C7B)=Sof(H7BA)=Sof(H7BB)=Sof(H7BC)=1-FVAR(1)
 Sof(C6A)=Sof(H6AA)=Sof(H6AB)=Sof(C7A)=Sof(H7AA)=Sof(H7AB)=Sof(H7AC)=FVAR(1)
 Sof(H24C)=Sof(H24D)=Sof(C25B)=Sof(H25C)=Sof(H25D)=Sof(C26B)=Sof(H26C)=
 Sof(H26D)=Sof(C27B)=Sof(H27C)=Sof(H27D)=Sof(C28B)=Sof(H28D)=Sof(H28E)=
 Sof(H28F)=1-FVAR(2)
 Sof(H24A)=Sof(H24B)=Sof(C25A)=Sof(H25A)=Sof(H25B)=Sof(C26A)=Sof(H26A)=
 Sof(H26B)=Sof(C27A)=Sof(H27A)=Sof(H27B)=Sof(C28A)=Sof(H28A)=Sof(H28B)=
 Sof(H28C)=FVAR(2)
5.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C6A(H6AA,H6AB), C6B(H6BA,
 H6BB), C8(H8A,H8B), C10(H10A,H10B), C11(H11A,H11B), C12(H12A,H12B), C13(H13A,
 H13B), C15(H15A,H15B), C17(H17A,H17B), C18(H18A,H18B), C19(H19A,H19B),
 C20(H20A,H20B), C22(H22A,H22B), C24(H24A,H24B), C24(H24C,H24D), C25A(H25A,
 H25B), C25B(H25C,H25D), C26A(H26A,H26B), C26B(H26C,H26D), C27A(H27A,H27B),
 C27B(H27C,H27D), C29(H29A,H29B), C31(H31A,H31B), C32(H32A,H32B), C33(H33A,
 H33B), C34(H34A,H34B), C36(H36A,H36B), C38(H38A,H38B), C39(H39A,H39B),
 C40(H40A,H40B), C41(H41A,H41B)
5.b Idealised Me refined as rotating group:
 C7A(H7AA,H7AB,H7AC), C7B(H7BA,H7BB,H7BC), C14(H14A,H14B,H14C), C21(H21A,H21B,
 H21C), C28A(H28A,H28B,H28C), C28B(H28D,H28E,H28F), C35(H35A,H35B,H35C),
 C42(H42A,H42B,H42C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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
C1 C 0.22402(17) -0.16753(13) 0.79045(8) 0.0213(4) Uani 1 1 d . . . . .
H1A H 0.211238 -0.103342 0.786261 0.026 Uiso 1 1 calc R . . . .
H1B H 0.168383 -0.189519 0.813675 0.026 Uiso 1 1 calc R . . . .
C2 C 0.19523(17) -0.21233(13) 0.73810(8) 0.0203(4) Uani 1 1 d . . . . .
C3 C 0.3684(2) -0.24270(15) 0.85812(8) 0.0296(5) Uani 1 1 d . . . . .
H3A H 0.437469 -0.280731 0.853712 0.036 Uiso 1 1 calc R . . . .
H3B H 0.298150 -0.281280 0.858875 0.036 Uiso 1 1 calc R . . . .
C4 C 0.3934(2) -0.19490(18) 0.90917(9) 0.0372(6) Uani 1 1 d . . . . .
H4A H 0.418607 -0.238745 0.936248 0.045 Uiso 1 1 calc R . . . .
H4B H 0.461023 -0.154058 0.907535 0.045 Uiso 1 1 calc R . . . .
C5 C 0.2901(3) -0.1435(2) 0.92453(11) 0.0505(7) Uani 1 1 d . . . . .
H5A H 0.256635 -0.104821 0.895968 0.061 Uiso 1 1 calc R . . A 1
H5B H 0.317570 -0.106025 0.954526 0.061 Uiso 1 1 calc R . . A 1
C6A C 0.1916(3) -0.2090(3) 0.93835(15) 0.0354(10) Uani 0.744(9) 1 d . . P B 1
H6AA H 0.155921 -0.240130 0.907026 0.042 Uiso 0.744(9) 1 calc R . P B 1
H6AB H 0.228206 -0.253433 0.963048 0.042 Uiso 0.744(9) 1 calc R . P B 1
C6B C 0.1636(11) -0.1593(12) 0.9277(5) 0.049(4) Uani 0.256(9) 1 d . . P B 2
H6BA H 0.125606 -0.192823 0.897629 0.059 Uiso 0.256(9) 1 calc R . P B 2
H6BB H 0.119767 -0.103460 0.930438 0.059 Uiso 0.256(9) 1 calc R . P B 2
C7A C 0.0944(4) -0.1592(4) 0.96175(17) 0.0595(16) Uani 0.744(9) 1 d . . P B 1
H7AA H 0.058977 -0.114713 0.937426 0.089 Uiso 0.744(9) 1 calc GR . P B 1
H7AB H 0.129341 -0.130310 0.993488 0.089 Uiso 0.744(9) 1 calc GR . P B 1
H7AC H 0.032611 -0.200591 0.969337 0.089 Uiso 0.744(9) 1 calc GR . P B 1
C7B C 0.1691(12) -0.2120(8) 0.9756(5) 0.050(4) Uani 0.256(9) 1 d . . P B 2
H7BA H 0.208271 -0.268445 0.970869 0.075 Uiso 0.256(9) 1 calc GR . P B 2
H7BB H 0.088066 -0.222717 0.983620 0.075 Uiso 0.256(9) 1 calc GR . P B 2
H7BC H 0.214581 -0.179699 1.003869 0.075 Uiso 0.256(9) 1 calc GR . P B 2
C8 C 0.01587(17) -0.11925(13) 0.72599(8) 0.0216(4) Uani 1 1 d . . . . .
H8A H 0.002134 -0.131288 0.761747 0.026 Uiso 1 1 calc R . . . .
H8B H -0.062314 -0.121396 0.704213 0.026 Uiso 1 1 calc R . . . .
C9 C 0.06872(17) -0.02659(13) 0.72312(7) 0.0190(4) Uani 1 1 d . . . . .
C10 C 0.05605(19) -0.22681(14) 0.65899(8) 0.0250(4) Uani 1 1 d . . . . .
H10A H -0.030600 -0.239036 0.655548 0.030 Uiso 1 1 calc R . . . .
H10B H 0.097659 -0.283828 0.657170 0.030 Uiso 1 1 calc R . . . .
C11 C 0.08151(19) -0.17005(14) 0.61410(8) 0.0256(4) Uani 1 1 d . . . . .
H11A H 0.053441 -0.109445 0.619446 0.031 Uiso 1 1 calc R . . . .
H11B H 0.035078 -0.193048 0.582403 0.031 Uiso 1 1 calc R . . . .
C12 C 0.21288(19) -0.16648(15) 0.60647(8) 0.0270(5) Uani 1 1 d . . . . .
H12A H 0.259798 -0.142865 0.637886 0.032 Uiso 1 1 calc R . . . .
H12B H 0.241538 -0.226873 0.600981 0.032 Uiso 1 1 calc R . . . .
C13 C 0.2336(2) -0.10915(17) 0.56094(9) 0.0367(6) Uani 1 1 d . . . . .
H13A H 0.213857 -0.047405 0.568429 0.044 Uiso 1 1 calc R . . . .
H13B H 0.178714 -0.128221 0.530535 0.044 Uiso 1 1 calc R . . . .
C14 C 0.3613(2) -0.1130(2) 0.54823(10) 0.0421(6) Uani 1 1 d . . . . .
H14A H 0.369337 -0.073932 0.519242 0.063 Uiso 1 1 calc GR . . . .
H14B H 0.380310 -0.173468 0.539178 0.063 Uiso 1 1 calc GR . . . .
H14C H 0.416223 -0.094093 0.578112 0.063 Uiso 1 1 calc GR . . . .
C15 C 0.08047(17) 0.12161(13) 0.75324(8) 0.0206(4) Uani 1 1 d . . . . .
H15A H 0.166579 0.110292 0.763120 0.025 Uiso 1 1 calc R . . . .
H15B H 0.051492 0.155954 0.781128 0.025 Uiso 1 1 calc R . . . .
C16 C 0.06393(17) 0.17598(12) 0.70421(8) 0.0203(4) Uani 1 1 d . . . . .
C17 C -0.09433(16) 0.02967(13) 0.77024(8) 0.0196(4) Uani 1 1 d . . . . .
H17A H -0.138361 -0.022384 0.755148 0.024 Uiso 1 1 calc R . . . .
H17B H -0.144031 0.082236 0.760732 0.024 Uiso 1 1 calc R . . . .
C18 C -0.07717(17) 0.02052(13) 0.82833(8) 0.0212(4) Uani 1 1 d . . . . .
H18A H -0.023820 0.067845 0.843619 0.025 Uiso 1 1 calc R . . . .
H18B H -0.038884 -0.036708 0.838019 0.025 Uiso 1 1 calc R . . . .
C19 C -0.19720(18) 0.02615(14) 0.84945(8) 0.0229(4) Uani 1 1 d . . . . .
H19A H -0.233703 0.084141 0.840214 0.027 Uiso 1 1 calc R . . . .
H19B H -0.251032 -0.019628 0.832658 0.027 Uiso 1 1 calc R . . . .
C20 C -0.1884(2) 0.01445(16) 0.90714(8) 0.0292(5) Uani 1 1 d . . . . .
H20A H -0.137556 0.061617 0.924268 0.035 Uiso 1 1 calc R . . . .
H20B H -0.149843 -0.042699 0.916813 0.035 Uiso 1 1 calc R . . . .
C21 C -0.3105(2) 0.0173(2) 0.92584(10) 0.0418(6) Uani 1 1 d . . . . .
H21A H -0.360760 -0.029809 0.909332 0.063 Uiso 1 1 calc GR . . . .
H21B H -0.348155 0.074388 0.917086 0.063 Uiso 1 1 calc GR . . . .
H21C H -0.301148 0.009254 0.963101 0.063 Uiso 1 1 calc GR . . . .
C22 C 0.28131(17) 0.19819(13) 0.71552(8) 0.0215(4) Uani 1 1 d . . . . .
H22A H 0.339935 0.220301 0.693707 0.026 Uiso 1 1 calc R . . . .
H22B H 0.292466 0.133778 0.719213 0.026 Uiso 1 1 calc R . . . .
C23 C 0.30586(17) 0.24116(12) 0.76848(8) 0.0204(4) Uani 1 1 d . . . . .
C24 C 0.15005(19) 0.28127(13) 0.64897(8) 0.0252(4) Uani 1 1 d . . . . .
H24A H 0.187511 0.336951 0.662321 0.030 Uiso 0.863(7) 1 calc R . P C 1
H24B H 0.064307 0.293046 0.638388 0.030 Uiso 0.863(7) 1 calc R . P C 1
H24C H 0.219710 0.321290 0.653290 0.030 Uiso 0.137(7) 1 calc R . P C 2
H24D H 0.077340 0.316926 0.650527 0.030 Uiso 0.137(7) 1 calc R . P C 2
C25A C 0.2068(3) 0.25295(19) 0.60210(10) 0.0271(7) Uani 0.863(7) 1 d . . P C 1
H25A H 0.192377 0.299174 0.575498 0.033 Uiso 0.863(7) 1 calc R . P C 1
H25B H 0.294040 0.247860 0.611780 0.033 Uiso 0.863(7) 1 calc R . P C 1
C25B C 0.142(2) 0.2342(13) 0.5960(8) 0.035(5) Uani 0.137(7) 1 d . U P C 2
H25C H 0.084048 0.185343 0.595042 0.042 Uiso 0.137(7) 1 calc R . P C 2
H25D H 0.112679 0.276418 0.568626 0.042 Uiso 0.137(7) 1 calc R . P C 2
C26A C 0.1590(3) 0.16573(18) 0.57950(11) 0.0343(8) Uani 0.863(7) 1 d . . P C 1
H26A H 0.186752 0.117722 0.603567 0.041 Uiso 0.863(7) 1 calc R . P C 1
H26B H 0.070806 0.166819 0.575936 0.041 Uiso 0.863(7) 1 calc R . P C 1
C26B C 0.2606(16) 0.1982(11) 0.5855(7) 0.035(5) Uani 0.137(7) 1 d . U P C 2
H26C H 0.286324 0.152419 0.611375 0.042 Uiso 0.137(7) 1 calc R . P C 2
H26D H 0.320183 0.246216 0.589925 0.042 Uiso 0.137(7) 1 calc R . P C 2
C27A C 0.1981(5) 0.1459(3) 0.52751(16) 0.0492(11) Uani 0.863(7) 1 d . . P C 1
H27A H 0.168219 0.193080 0.503211 0.059 Uiso 0.863(7) 1 calc R . P C 1
H27B H 0.161039 0.089947 0.514449 0.059 Uiso 0.863(7) 1 calc R . P C 1
C27B C 0.260(3) 0.1572(19) 0.5304(9) 0.042(5) Uani 0.137(7) 1 d . U P C 2
H27C H 0.205390 0.106164 0.526429 0.050 Uiso 0.137(7) 1 calc R . P C 2
H27D H 0.230983 0.201461 0.504156 0.050 Uiso 0.137(7) 1 calc R . P C 2
C28A C 0.3333(6) 0.1387(3) 0.52875(19) 0.0681(15) Uani 0.863(7) 1 d . . P C 1
H28A H 0.351944 0.120208 0.494991 0.102 Uiso 0.863(7) 1 calc GR . P C 1
H28B H 0.364502 0.095165 0.554535 0.102 Uiso 0.863(7) 1 calc GR . P C 1
H28C H 0.370004 0.196038 0.537505 0.102 Uiso 0.863(7) 1 calc GR . P C 1
C28B C 0.388(4) 0.127(3) 0.5219(18) 0.110(15) Uani 0.137(7) 1 d . U P C 2
H28D H 0.384996 0.099740 0.488019 0.164 Uiso 0.137(7) 1 calc GR . P C 2
H28E H 0.417458 0.084040 0.548363 0.164 Uiso 0.137(7) 1 calc GR . P C 2
H28F H 0.441181 0.177968 0.524087 0.164 Uiso 0.137(7) 1 calc GR . P C 2
C29 C 0.48582(17) 0.14874(13) 0.78120(8) 0.0209(4) Uani 1 1 d . . . . .
H29A H 0.562310 0.149430 0.804238 0.025 Uiso 1 1 calc R . . . .
H29B H 0.502996 0.163178 0.746195 0.025 Uiso 1 1 calc R . . . .
C30 C 0.43180(16) 0.05591(12) 0.78106(8) 0.0187(4) Uani 1 1 d . . . . .
C31 C 0.44045(19) 0.25492(14) 0.84875(8) 0.0249(4) Uani 1 1 d . . . . .
H31A H 0.394820 0.310101 0.850896 0.030 Uiso 1 1 calc R . . . .
H31B H 0.526156 0.270458 0.852548 0.030 Uiso 1 1 calc R . . . .
C32 C 0.41817(19) 0.19524(14) 0.89313(8) 0.0272(5) Uani 1 1 d . . . . .
H32A H 0.454376 0.137036 0.888223 0.033 Uiso 1 1 calc R . . . .
H32B H 0.459228 0.220512 0.925357 0.033 Uiso 1 1 calc R . . . .
C33 C 0.2873(2) 0.18201(15) 0.89898(8) 0.0279(5) Uani 1 1 d . . . . .
H33A H 0.246661 0.152942 0.867837 0.033 Uiso 1 1 calc R . . . .
H33B H 0.249323 0.240127 0.902128 0.033 Uiso 1 1 calc R . . . .
C34 C 0.2710(2) 0.12627(17) 0.94579(9) 0.0334(5) Uani 1 1 d . . . . .
H34A H 0.312897 0.069506 0.943402 0.040 Uiso 1 1 calc R . . . .
H34B H 0.308625 0.156917 0.976965 0.040 Uiso 1 1 calc R . . . .
C35 C 0.1412(2) 0.1081(2) 0.95130(10) 0.0437(6) Uani 1 1 d . . . . .
H35A H 0.104481 0.074473 0.921572 0.066 Uiso 1 1 calc GR . . . .
H35B H 0.098703 0.163951 0.953245 0.066 Uiso 1 1 calc GR . . . .
H35C H 0.136546 0.074055 0.982631 0.066 Uiso 1 1 calc GR . . . .
C36 C 0.41974(17) -0.09046(13) 0.74784(8) 0.0203(4) Uani 1 1 d . . . . .
H36A H 0.448479 -0.123771 0.719507 0.024 Uiso 1 1 calc R . . . .
H36B H 0.333108 -0.080352 0.738736 0.024 Uiso 1 1 calc R . . . .
C37 C 0.44079(17) -0.14479(13) 0.79692(8) 0.0211(4) Uani 1 1 d . . . . .
C38 C 0.59305(17) 0.00367(13) 0.73175(8) 0.0205(4) Uani 1 1 d . . . . .
H38A H 0.643152 -0.048793 0.741011 0.025 Uiso 1 1 calc R . . . .
H38B H 0.636283 0.055591 0.747471 0.025 Uiso 1 1 calc R . . . .
C39 C 0.57741(18) 0.01433(14) 0.67375(8) 0.0229(4) Uani 1 1 d . . . . .
H39A H 0.534817 0.070021 0.664172 0.027 Uiso 1 1 calc R . . . .
H39B H 0.528870 -0.034855 0.657606 0.027 Uiso 1 1 calc R . . . .
C40 C 0.69883(18) 0.01525(14) 0.65430(8) 0.0240(4) Uani 1 1 d . . . . .
H40A H 0.747329 0.063153 0.671942 0.029 Uiso 1 1 calc R . . . .
H40B H 0.739851 -0.040990 0.664012 0.029 Uiso 1 1 calc R . . . .
C41 C 0.6949(2) 0.02780(15) 0.59675(8) 0.0278(5) Uani 1 1 d . . . . .
H41A H 0.655638 0.084491 0.586587 0.033 Uiso 1 1 calc R . . . .
H41B H 0.647134 -0.019948 0.578591 0.033 Uiso 1 1 calc R . . . .
C42 C 0.8201(2) 0.02715(18) 0.58104(9) 0.0370(6) Uani 1 1 d . . . . .
H42A H 0.815369 0.038305 0.544136 0.055 Uiso 1 1 calc GR . . . .
H42B H 0.857108 -0.030385 0.589000 0.055 Uiso 1 1 calc GR . . . .
H42C H 0.868321 0.073101 0.599873 0.055 Uiso 1 1 calc GR . . . .
N1 N 0.34609(15) -0.18336(11) 0.81386(7) 0.0217(4) Uani 1 1 d . . . . .
N2 N 0.09266(14) -0.18753(11) 0.70941(7) 0.0204(4) Uani 1 1 d . . . . .
N3 N 0.01739(14) 0.03777(10) 0.74801(6) 0.0190(3) Uani 1 1 d . . . . .
N4 N 0.16184(15) 0.21579(11) 0.69032(6) 0.0210(4) Uani 1 1 d . . . . .
N5 N 0.40718(14) 0.21577(11) 0.79793(7) 0.0210(4) Uani 1 1 d . . . . .
N6 N 0.48100(14) -0.00585(11) 0.75353(7) 0.0198(4) Uani 1 1 d . . . . .
O1 O 0.26213(12) -0.26875(9) 0.72417(6) 0.0247(3) Uani 1 1 d . . . . .
O2 O 0.15653(12) -0.01267(9) 0.70105(6) 0.0224(3) Uani 1 1 d . . . . .
O3 O -0.03685(12) 0.18597(10) 0.68081(6) 0.0255(3) Uani 1 1 d . . . . .
O4 O 0.23804(13) 0.29707(10) 0.78207(6) 0.0270(3) Uani 1 1 d . . . . .
O5 O 0.34497(12) 0.03976(9) 0.80327(5) 0.0223(3) Uani 1 1 d . . . . .
O6 O 0.54336(12) -0.15493(10) 0.81827(6) 0.0271(3) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.533(3) . ?
C1 N1 1.457(3) . ?
C2 N2 1.353(3) . ?
C2 O1 1.230(2) . ?
C3 C4 1.521(3) . ?
C3 N1 1.468(3) . ?
C4 C5 1.503(4) . ?
C5 C6A 1.571(5) . ?
C5 C6B 1.464(13) . ?
C6A C7A 1.528(6) . ?
C6B C7B 1.49(2) . ?
C8 C9 1.535(3) . ?
C8 N2 1.456(2) . ?
C9 N3 1.349(2) . ?
C9 O2 1.232(2) . ?
C10 C11 1.520(3) . ?
C10 N2 1.464(3) . ?
C11 C12 1.526(3) . ?
C12 C13 1.523(3) . ?
C13 C14 1.525(3) . ?
C15 C16 1.523(3) . ?
C15 N3 1.458(2) . ?
C16 N4 1.353(3) . ?
C16 O3 1.233(2) . ?
C17 C18 1.522(3) . ?
C17 N3 1.464(2) . ?
C18 C19 1.534(3) . ?
C19 C20 1.518(3) . ?
C20 C21 1.526(3) . ?
C22 C23 1.531(3) . ?
C22 N4 1.451(2) . ?
C23 N5 1.354(3) . ?
C23 O4 1.228(2) . ?
C24 C25A 1.524(3) . ?
C24 C25B 1.56(2) . ?
C24 N4 1.467(3) . ?
C25A C26A 1.523(4) . ?
C25B C26B 1.50(3) . ?
C26A C27A 1.521(5) . ?
C26B C27B 1.58(3) . ?
C27A C28A 1.529(7) . ?
C27B C28B 1.56(4) . ?
C29 C30 1.537(3) . ?
C29 N5 1.457(2) . ?
C30 N6 1.349(3) . ?
C30 O5 1.230(2) . ?
C31 C32 1.525(3) . ?
C31 N5 1.467(3) . ?
C32 C33 1.521(3) . ?
C33 C34 1.525(3) . ?
C34 C35 1.519(3) . ?
C36 C37 1.525(3) . ?
C36 N6 1.459(2) . ?
C37 N1 1.346(3) . ?
C37 O6 1.231(2) . ?
C38 C39 1.522(3) . ?
C38 N6 1.464(2) . ?
C39 C40 1.526(3) . ?
C40 C41 1.521(3) . ?
C41 C42 1.525(3) . ?

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
N1 C1 C2 112.70(16) . . ?
N2 C2 C1 116.40(17) . . ?
O1 C2 C1 120.64(18) . . ?
O1 C2 N2 122.95(19) . . ?
N1 C3 C4 113.59(19) . . ?
C5 C4 C3 115.1(2) . . ?
C4 C5 C6A 109.4(3) . . ?
C6B C5 C4 136.8(7) . . ?
C7A C6A C5 110.4(4) . . ?
C5 C6B C7B 101.6(11) . . ?
N2 C8 C9 112.82(16) . . ?
N3 C9 C8 116.51(16) . . ?
O2 C9 C8 121.56(17) . . ?
O2 C9 N3 121.87(18) . . ?
N2 C10 C11 114.38(17) . . ?
C10 C11 C12 114.08(17) . . ?
C13 C12 C11 112.02(18) . . ?
C12 C13 C14 113.4(2) . . ?
N3 C15 C16 112.90(16) . . ?
N4 C16 C15 117.14(17) . . ?
O3 C16 C15 119.61(18) . . ?
O3 C16 N4 123.11(19) . . ?
N3 C17 C18 113.84(16) . . ?
C17 C18 C19 110.77(16) . . ?
C20 C19 C18 114.12(17) . . ?
C19 C20 C21 111.94(18) . . ?
N4 C22 C23 112.70(16) . . ?
N5 C23 C22 116.09(17) . . ?
O4 C23 C22 120.88(18) . . ?
O4 C23 N5 123.00(19) . . ?
N4 C24 C25A 113.64(18) . . ?
N4 C24 C25B 109.9(7) . . ?
C26A C25A C24 113.4(3) . . ?
C26B C25B C24 112.5(17) . . ?
C27A C26A C25A 113.2(3) . . ?
C25B C26B C27B 114.6(19) . . ?
C26A C27A C28A 113.6(4) . . ?
C28B C27B C26B 111(2) . . ?
N5 C29 C30 112.60(16) . . ?
N6 C30 C29 116.64(16) . . ?
O5 C30 C29 121.55(17) . . ?
O5 C30 N6 121.75(18) . . ?
N5 C31 C32 114.10(17) . . ?
C33 C32 C31 114.54(18) . . ?
C32 C33 C34 112.06(18) . . ?
C35 C34 C33 113.4(2) . . ?
N6 C36 C37 111.72(16) . . ?
N1 C37 C36 118.17(17) . . ?
O6 C37 C36 119.25(18) . . ?
O6 C37 N1 122.50(19) . . ?
N6 C38 C39 114.11(16) . . ?
C38 C39 C40 110.13(16) . . ?
C41 C40 C39 115.04(17) . . ?
C40 C41 C42 111.13(18) . . ?
C1 N1 C3 119.54(17) . . ?
C37 N1 C1 122.62(17) . . ?
C37 N1 C3 117.83(17) . . ?
C2 N2 C8 122.21(17) . . ?
C2 N2 C10 120.88(17) . . ?
C8 N2 C10 116.87(16) . . ?
C9 N3 C15 116.31(16) . . ?
C9 N3 C17 125.48(16) . . ?
C15 N3 C17 118.21(15) . . ?
C16 N4 C22 122.72(17) . . ?
C16 N4 C24 120.29(17) . . ?
C22 N4 C24 116.98(16) . . ?
C23 N5 C29 122.06(17) . . ?
C23 N5 C31 120.29(17) . . ?
C29 N5 C31 117.64(16) . . ?
C30 N6 C36 116.42(16) . . ?
C30 N6 C38 125.42(16) . . ?
C36 N6 C38 118.07(15) . . ?

_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_form_2RT
_database_code_depnum_ccdc_archive 'CCDC 2019662'
loop_
_audit_author_name
_audit_author_address
'Giovanni Pierri'
;University of Salerno
Italy
;
_audit_update_record             
;
2020-07-29 deposited with the CCDC.	2020-09-02 downloaded from the CCDC.
;
_audit_creation_date             2020-07-29
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C48 H90 N6 O6'
_chemical_formula_sum            'C48 H90 N6 O6'
_chemical_formula_weight         847.25
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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      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_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   15.7262(7)
_cell_length_b                   15.2346(7)
_cell_length_c                   11.2115(5)
_cell_angle_alpha                90
_cell_angle_beta                 92.194(2)
_cell_angle_gamma                90
_cell_volume                     2684.1(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6230
_cell_measurement_temperature    296
_cell_measurement_theta_max      70.56
_cell_measurement_theta_min      4.04
_shelx_estimated_absorpt_T_max   0.968
_shelx_estimated_absorpt_T_min   0.842
_exptl_absorpt_coefficient_mu    0.539
_exptl_absorpt_correction_T_max  0.7538
_exptl_absorpt_correction_T_min  0.5982
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.1596 before and 0.0670 after correction.
The Ratio of minimum to maximum transmission is 0.7936.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.048
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             936
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0695
_diffrn_reflns_av_unetI/netI     0.0556
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.955
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            22389
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.955
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         74.514
_diffrn_reflns_theta_min         4.041
_diffrn_ambient_temperature      296
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.955
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_special_details          ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3094
_reflns_number_total             5236
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_refine_diff_density_max         0.307
_refine_diff_density_min         -0.222
_refine_diff_density_rms         0.040
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     273
_refine_ls_number_reflns         5236
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.1255
_refine_ls_R_factor_gt           0.0748
_refine_ls_restrained_S_all      1.053
_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)+(0.1107P)²+0.8232P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1963
_refine_ls_wR_factor_ref         0.2318
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C21-C22
 1.54 with sigma of 0.02
 C12-C13
 1.54 with sigma of 0.02
3.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C6(H6A,H6B), C7(H7A,H7B),
 C9(H9A,H9B), C11(H11A,H11B), C12(H12A,H12B), C13(H13A,H13B), C14(H14A,H14B),
 C15(H15A,H15B), C17(H17A,H17B), C19(H19A,H19B), C20(H20A,H20B), C21(H21A,H21B),
  C22(H22A,H22B), C23(H23A,H23B)
3.b Me refined with riding coordinates:
 C24(H24A,H24B,H24C)
3.c Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C16(H16A,H16B,H16C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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
O1 O 0.88608(14) -0.17020(12) 0.22739(16) 0.0765(6) Uani 1 1 d . . . . .
O2 O 1.05407(15) -0.27782(12) 0.48445(17) 0.0811(6) Uani 1 1 d . . . . .
O3 O 0.91455(12) 0.02189(10) 0.41343(14) 0.0634(5) Uani 1 1 d . . . . .
N1 N 0.99707(15) -0.02377(12) 0.26768(16) 0.0573(6) Uani 1 1 d . . . . .
N2 N 0.90027(15) -0.19952(12) 0.42416(18) 0.0614(6) Uani 1 1 d . . . . .
N3 N 1.07733(15) -0.19671(12) 0.65039(18) 0.0617(6) Uani 1 1 d . . . . .
C1 C 1.00661(18) -0.10784(14) 0.3292(2) 0.0577(7) Uani 1 1 d . . . . .
H1A H 1.023547 -0.097404 0.412109 0.069 Uiso 1 1 calc R . . . .
H1B H 1.051391 -0.141349 0.293270 0.069 Uiso 1 1 calc R . . . .
C2 C 0.92499(18) -0.16094(14) 0.3235(2) 0.0577(7) Uani 1 1 d . . . . .
C3 C 1.03660(18) -0.01422(16) 0.15212(19) 0.0593(7) Uani 1 1 d . . . . .
H3A H 1.011187 0.035764 0.110721 0.071 Uiso 1 1 calc R . . . .
H3B H 1.023796 -0.066040 0.104473 0.071 Uiso 1 1 calc R . . . .
C4 C 1.13109(19) -0.00188(18) 0.1601(2) 0.0681(8) Uani 1 1 d . . . . .
H4A H 1.156631 -0.048105 0.209022 0.082 Uiso 1 1 calc R . . . .
H4B H 1.144271 0.053851 0.198384 0.082 Uiso 1 1 calc R . . . .
C5 C 1.1690(2) -0.0036(2) 0.0367(3) 0.0798(9) Uani 1 1 d . . . . .
H5A H 1.156517 -0.060049 -0.000058 0.096 Uiso 1 1 calc R . . . .
H5B H 1.141328 0.041143 -0.012509 0.096 Uiso 1 1 calc R . . . .
C6 C 1.2630(3) 0.0111(3) 0.0373(4) 0.1049(12) Uani 1 1 d . . . . .
H6A H 1.291287 -0.035547 0.082321 0.126 Uiso 1 1 calc R . . . .
H6B H 1.276206 0.066132 0.077342 0.126 Uiso 1 1 calc R . . . .
C7 C 1.2977(3) 0.0137(4) -0.0896(5) 0.169(2) Uani 1 1 d . . . . .
H7A H 1.287084 -0.042345 -0.128375 0.203 Uiso 1 1 calc R . . . .
H7B H 1.267627 0.058519 -0.135941 0.203 Uiso 1 1 calc R . . . .
C8 C 1.3885(5) 0.0322(6) -0.0881(8) 0.254(4) Uani 1 1 d . . . . .
H8A H 1.406304 0.039795 -0.168363 0.381 Uiso 1 1 calc GR . . . .
H8B H 1.419127 -0.015819 -0.051409 0.381 Uiso 1 1 calc GR . . . .
H8C H 1.399978 0.084949 -0.043369 0.381 Uiso 1 1 calc GR . . . .
C9 C 0.94210(18) -0.18211(15) 0.5401(2) 0.0604(7) Uani 1 1 d . . . . .
H9A H 0.906687 -0.204577 0.602138 0.072 Uiso 1 1 calc R . . . .
H9B H 0.947029 -0.119128 0.550975 0.072 Uiso 1 1 calc R . . . .
C10 C 1.02976(19) -0.22279(14) 0.5547(2) 0.0589(7) Uani 1 1 d . . . . .
C11 C 0.8246(2) -0.2548(2) 0.4207(3) 0.0832(9) Uani 1 1 d . . . . .
H11A H 0.834930 -0.305132 0.472121 0.100 Uiso 1 1 calc R . . . .
H11B H 0.814644 -0.276310 0.339943 0.100 Uiso 1 1 calc R . . . .
C12 C 0.7479(3) -0.2092(4) 0.4584(8) 0.199(3) Uani 1 1 d D . . . .
H12A H 0.701990 -0.237156 0.412422 0.238 Uiso 1 1 calc R . . . .
H12B H 0.741643 -0.228506 0.539999 0.238 Uiso 1 1 calc R . . . .
C13 C 0.7269(4) -0.1290(5) 0.4601(11) 0.300(7) Uani 1 1 d D . . . .
H13A H 0.732626 -0.110144 0.378159 0.360 Uiso 1 1 calc R . . . .
H13B H 0.773506 -0.101135 0.504875 0.360 Uiso 1 1 calc R . . . .
C14 C 0.6518(4) -0.0821(6) 0.4983(9) 0.217(4) Uani 1 1 d . . . . .
H14A H 0.632060 -0.044574 0.433063 0.260 Uiso 1 1 calc R . . . .
H14B H 0.607439 -0.125084 0.510693 0.260 Uiso 1 1 calc R . . . .
C15 C 0.6599(6) -0.0324(8) 0.5974(10) 0.280(6) Uani 1 1 d . . . . .
H15A H 0.703202 0.011287 0.583064 0.336 Uiso 1 1 calc R . . . .
H15B H 0.682244 -0.069959 0.660985 0.336 Uiso 1 1 calc R . . . .
C16 C 0.5883(8) 0.0130(8) 0.6423(10) 0.317(6) Uani 1 1 d . . . . .
H16A H 0.564867 0.051606 0.581878 0.476 Uiso 1 1 calc GR . . . .
H16B H 0.605999 0.046599 0.711293 0.476 Uiso 1 1 calc GR . . . .
H16C H 0.545825 -0.028785 0.663960 0.476 Uiso 1 1 calc GR . . . .
C17 C 0.95111(19) 0.12988(15) 0.2675(2) 0.0604(7) Uani 1 1 d . . . . .
H17A H 1.008132 0.144226 0.243744 0.072 Uiso 1 1 calc R . . . .
H17B H 0.914035 0.130337 0.196319 0.072 Uiso 1 1 calc R . . . .
C18 C 0.95150(17) 0.03792(14) 0.32146(19) 0.0541(6) Uani 1 1 d . . . . .
C19 C 1.1624(2) -0.2314(2) 0.6672(3) 0.0916(10) Uani 1 1 d . . . . .
H19A H 1.162971 -0.291449 0.638372 0.110 Uiso 1 1 calc R . . . .
H19B H 1.177273 -0.232632 0.751941 0.110 Uiso 1 1 calc R . . . .
C20 C 1.2267(3) -0.1815(3) 0.6066(7) 0.170(3) Uani 1 1 d . . . . .
H20A H 1.234252 -0.125521 0.646760 0.204 Uiso 1 1 calc R . . . .
H20B H 1.205799 -0.169646 0.525667 0.204 Uiso 1 1 calc R . . . .
C21 C 1.3148(5) -0.2272(6) 0.6012(13) 0.303(8) Uani 1 1 d D . . . .
H21A H 1.305879 -0.289922 0.592863 0.363 Uiso 1 1 calc R . . . .
H21B H 1.342568 -0.206930 0.530560 0.363 Uiso 1 1 calc R . . . .
C22 C 1.3674(8) -0.2127(9) 0.6977(11) 0.323(8) Uani 1 1 d D . . . .
H22A H 1.342654 -0.238672 0.767320 0.387 Uiso 1 1 calc R . . . .
H22B H 1.371809 -0.149932 0.711293 0.387 Uiso 1 1 calc R . . . .
C23 C 1.4608(6) -0.2519(8) 0.6840(13) 0.285(6) Uani 1 1 d . . . . .
H23A H 1.457780 -0.314117 0.665836 0.342 Uiso 1 1 calc R . . . .
H23B H 1.489140 -0.222379 0.619937 0.342 Uiso 1 1 calc R . . . .
C24 C 1.5021(8) -0.2393(9) 0.7845(13) 0.364(10) Uani 1 1 d . . . . .
H24A H 1.558775 -0.262136 0.779694 0.545 Uiso 1 1 calc R . . . .
H24B H 1.504702 -0.177576 0.801381 0.545 Uiso 1 1 calc R . . . .
H24C H 1.473488 -0.268885 0.847066 0.545 Uiso 1 1 calc R . . . .


_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
O1 C2 1.227(3) . ?
O2 C10 1.222(3) . ?
O3 C18 1.227(3) . ?
N1 C1 1.460(3) . ?
N1 C3 1.466(3) . ?
N1 C18 1.339(3) . ?
N2 C2 1.343(3) . ?
N2 C9 1.458(3) . ?
N2 C11 1.456(4) . ?
N3 C10 1.344(3) . ?
N3 C17 1.455(3) 3_756 ?
N3 C19 1.444(4) . ?
C1 C2 1.517(4) . ?
C3 C4 1.497(4) . ?
C4 C5 1.529(4) . ?
C5 C6 1.494(5) . ?
C6 C7 1.544(6) . ?
C7 C8 1.454(8) . ?
C9 C10 1.515(4) . ?
C11 C12 1.468(6) . ?
C12 C13 1.265(7) . ?
C13 C14 1.459(8) . ?
C14 C15 1.347(10) . ?
C15 C16 1.430(11) . ?
C17 C18 1.526(3) . ?
C19 C20 1.454(6) . ?
C20 C21 1.553(9) . ?
C21 C22 1.355(12) . ?
C22 C23 1.599(13) . ?
C23 C24 1.293(15) . ?

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
C1 N1 C3 117.74(19) . . ?
C18 N1 C1 116.74(18) . . ?
C18 N1 C3 125.51(19) . . ?
C2 N2 C9 122.3(2) . . ?
C2 N2 C11 119.5(2) . . ?
C11 N2 C9 118.0(2) . . ?
C10 N3 C17 122.5(2) . 3_756 ?
C10 N3 C19 118.7(2) . . ?
C19 N3 C17 118.7(2) . 3_756 ?
N1 C1 C2 112.1(2) . . ?
O1 C2 N2 122.5(3) . . ?
O1 C2 C1 119.4(2) . . ?
N2 C2 C1 118.0(2) . . ?
N1 C3 C4 114.4(2) . . ?
C3 C4 C5 111.4(2) . . ?
C6 C5 C4 114.4(3) . . ?
C5 C6 C7 112.6(4) . . ?
C8 C7 C6 112.1(6) . . ?
N2 C9 C10 113.6(2) . . ?
O2 C10 N3 122.6(3) . . ?
O2 C10 C9 121.1(2) . . ?
N3 C10 C9 116.2(2) . . ?
N2 C11 C12 113.5(3) . . ?
C13 C12 C11 132.8(6) . . ?
C12 C13 C14 133.8(7) . . ?
C15 C14 C13 117.7(9) . . ?
C14 C15 C16 120.8(10) . . ?
N3 C17 C18 112.84(19) 3_756 . ?
O3 C18 N1 121.2(2) . . ?
O3 C18 C17 121.4(2) . . ?
N1 C18 C17 117.4(2) . . ?
N3 C19 C20 113.9(3) . . ?
C19 C20 C21 114.9(5) . . ?
C22 C21 C20 114.5(11) . . ?
C21 C22 C23 113.4(11) . . ?
C24 C23 C22 107.0(13) . . ?

_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_form_2LT
_database_code_depnum_ccdc_archive 'CCDC 2019616'
loop_
_audit_author_name
_audit_author_address
'Giovanni Pierri'
;University of Salerno
Italy
;
_audit_update_record             
;
2020-07-28 deposited with the CCDC.	2020-09-02 downloaded from the CCDC.
;
_audit_creation_date             2020-07-26
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C48 H90 N6 O6'
_chemical_formula_sum            'C48 H90 N6 O6'
_chemical_formula_weight         847.25
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   15.254(5)
_cell_length_b                   14.838(5)
_cell_length_c                   11.247(3)
_cell_angle_alpha                90
_cell_angle_beta                 91.957(9)
_cell_angle_gamma                90
_cell_volume                     2544.1(13)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5749
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.7850
_cell_measurement_theta_min      1.3356
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.072
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.4595
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_process_details   'Blessing, 1995'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.106
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             936
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.17
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0884
_diffrn_reflns_av_unetI/netI     0.1140
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.961
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            18450
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.961
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.798
_diffrn_reflns_theta_min         2.273
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean 13.6612
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measurement_device_type  'Mercury2 (2x2 bin mode)'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2838
_reflns_number_total             5794
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2007)'
_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    
;
'SIR2014 (Burla et al., 2015)'
;
_refine_diff_density_max         0.252
_refine_diff_density_min         -0.326
_refine_diff_density_rms         0.065
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     271
_refine_ls_number_reflns         5794
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2011
_refine_ls_R_factor_gt           0.1075
_refine_ls_restrained_S_all      1.074
_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)+(0.0906P)²+2.1208P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2188
_refine_ls_wR_factor_ref         0.2732
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C6(H6A,H6B), C7(H7A,H7B),
 C9(H9A,H9B), C11(H11A,H11B), C12(H12A,H12B), C13(H13A,H13B), C14(H14A,H14B),
 C15(H15A,H15B), C17(H17A,H17B), C19(H19A,H19B), C20(H20A,H20B), C21(H21A,H21B),
  C22(H22A,H22B), C23(H23A,H23B)
2.b Me refined with riding coordinates:
 C8(H8A,H8B,H8C), C16(H16A,H16B,H16C), C24(H24A,H24B,H24C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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
O1 O 0.62504(17) -0.17195(16) 0.2653(2) 0.0401(7) Uani 1 1 d . . . . .
N1 N 0.5061(2) -0.02579(17) 0.2311(3) 0.0318(7) Uani 1 1 d . . . . .
C1 C 0.4959(3) -0.1120(2) 0.1701(3) 0.0338(9) Uani 1 1 d . . . . .
H1A H 0.475166 -0.101576 0.086840 0.041 Uiso 1 1 calc R . . . .
H1B H 0.451198 -0.148616 0.209787 0.041 Uiso 1 1 calc R . . . .
C2 C 0.5829(3) -0.1636(2) 0.1709(4) 0.0341(9) Uani 1 1 d . . . . .
C3 C 0.4671(2) -0.0154(2) 0.3472(3) 0.0333(9) Uani 1 1 d . . . . .
H3A H 0.495117 0.036630 0.388369 0.040 Uiso 1 1 calc R . . . .
H3B H 0.480711 -0.069845 0.395263 0.040 Uiso 1 1 calc R . . . .
C4 C 0.3682(2) -0.0013(2) 0.3427(3) 0.0350(9) Uani 1 1 d . . . . .
H4A H 0.339916 -0.048683 0.292761 0.042 Uiso 1 1 calc R . . . .
H4B H 0.354349 0.057861 0.305955 0.042 Uiso 1 1 calc R . . . .
C5 C 0.3318(2) -0.0046(2) 0.4676(3) 0.0349(9) Uani 1 1 d . . . . .
H5A H 0.346105 -0.064110 0.503113 0.042 Uiso 1 1 calc R . . . .
H5B H 0.362063 0.041769 0.517155 0.042 Uiso 1 1 calc R . . . .
C6 C 0.2337(2) 0.0102(2) 0.4734(3) 0.0370(9) Uani 1 1 d . . . . .
H6A H 0.202802 -0.040136 0.432251 0.044 Uiso 1 1 calc R . . . .
H6B H 0.217973 0.066526 0.430504 0.044 Uiso 1 1 calc R . . . .
C7 C 0.2027(3) 0.0166(3) 0.5998(4) 0.0498(11) Uani 1 1 d . . . . .
H7A H 0.234398 0.066450 0.640982 0.060 Uiso 1 1 calc R . . . .
H7B H 0.218276 -0.039976 0.642241 0.060 Uiso 1 1 calc R . . . .
C8 C 0.1047(3) 0.0324(4) 0.6081(5) 0.0666(14) Uani 1 1 d . . . . .
H8A H 0.089389 0.035750 0.691908 0.100 Uiso 1 1 calc R . . . .
H8B H 0.088760 0.089093 0.568210 0.100 Uiso 1 1 calc R . . . .
H8C H 0.072618 -0.017466 0.569470 0.100 Uiso 1 1 calc R . . . .
O2 O 0.44694(18) -0.28366(16) 0.0192(2) 0.0412(7) Uani 1 1 d . . . . .
N2 N 0.6067(2) -0.20191(18) 0.0680(3) 0.0322(7) Uani 1 1 d . . . . .
C9 C 0.5610(3) -0.1850(2) -0.0455(3) 0.0344(9) Uani 1 1 d . . . . .
H9A H 0.596558 -0.209186 -0.110289 0.041 Uiso 1 1 calc R . . . .
H9B H 0.555438 -0.119115 -0.057425 0.041 Uiso 1 1 calc R . . . .
C10 C 0.4706(3) -0.2271(2) -0.0539(3) 0.0351(9) Uani 1 1 d . . . . .
C11 C 0.6887(3) -0.2535(2) 0.0639(4) 0.0423(10) Uani 1 1 d . . . . .
H11A H 0.677340 -0.310453 0.020246 0.051 Uiso 1 1 calc R . . . .
H11B H 0.708437 -0.269130 0.146099 0.051 Uiso 1 1 calc R . . . .
C12 C 0.7620(3) -0.2022(2) 0.0040(4) 0.0407(10) Uani 1 1 d . . . . .
H12A H 0.743766 -0.190092 -0.079789 0.049 Uiso 1 1 calc R . . . .
H12B H 0.815023 -0.240630 0.003826 0.049 Uiso 1 1 calc R . . . .
C13 C 0.7851(3) -0.1122(3) 0.0660(4) 0.0443(10) Uani 1 1 d . . . . .
H13A H 0.731841 -0.074087 0.066560 0.053 Uiso 1 1 calc R . . . .
H13B H 0.803369 -0.124518 0.149724 0.053 Uiso 1 1 calc R . . . .
C14 C 0.8580(3) -0.0599(3) 0.0069(4) 0.0457(10) Uani 1 1 d . . . . .
H14A H 0.874615 -0.007860 0.057937 0.055 Uiso 1 1 calc R . . . .
H14B H 0.910062 -0.099384 0.002196 0.055 Uiso 1 1 calc R . . . .
C15 C 0.8338(3) -0.0255(3) -0.1172(4) 0.0559(12) Uani 1 1 d . . . . .
H15A H 0.782043 0.014533 -0.113451 0.067 Uiso 1 1 calc R . . . .
H15B H 0.817838 -0.077099 -0.169354 0.067 Uiso 1 1 calc R . . . .
C16 C 0.9101(4) 0.0265(3) -0.1706(5) 0.0723(15) Uani 1 1 d . . . . .
H16A H 0.892616 0.047809 -0.250376 0.108 Uiso 1 1 calc R . . . .
H16B H 0.925351 0.078247 -0.119762 0.108 Uiso 1 1 calc R . . . .
H16C H 0.961115 -0.013305 -0.175617 0.108 Uiso 1 1 calc R . . . .
O3 O 0.58886(17) 0.02182(15) 0.0807(2) 0.0362(6) Uani 1 1 d . . . . .
N3 N 0.4177(2) -0.20109(18) -0.1470(3) 0.0337(7) Uani 1 1 d . . . . .
C17 C 0.5554(3) 0.1316(2) 0.2305(3) 0.0355(9) Uani 1 1 d . . . . .
H17A H 0.496746 0.146885 0.259580 0.043 Uiso 1 1 calc R . . . .
H17B H 0.597152 0.130876 0.299914 0.043 Uiso 1 1 calc R . . . .
C18 C 0.5521(2) 0.0372(2) 0.1741(3) 0.0310(8) Uani 1 1 d . . . . .
C19 C 0.3268(3) -0.2336(2) -0.1536(4) 0.0380(9) Uani 1 1 d . . . . .
H19A H 0.326046 -0.297730 -0.129412 0.046 Uiso 1 1 calc R . . . .
H19B H 0.304670 -0.230185 -0.237255 0.046 Uiso 1 1 calc R . . . .
C20 C 0.2652(3) -0.1812(3) -0.0761(4) 0.0447(10) Uani 1 1 d . . . . .
H20A H 0.262651 -0.117933 -0.104038 0.054 Uiso 1 1 calc R . . . .
H20B H 0.289500 -0.180928 0.006607 0.054 Uiso 1 1 calc R . . . .
C21 C 0.1720(3) -0.2191(3) -0.0764(4) 0.0520(11) Uani 1 1 d . . . . .
H21A H 0.175394 -0.284247 -0.057831 0.062 Uiso 1 1 calc R . . . .
H21B H 0.140010 -0.189568 -0.011981 0.062 Uiso 1 1 calc R . . . .
C22 C 0.1191(3) -0.2072(3) -0.1927(4) 0.0521(11) Uani 1 1 d . . . . .
H22A H 0.120014 -0.142748 -0.215577 0.062 Uiso 1 1 calc R . . . .
H22B H 0.147646 -0.241785 -0.255964 0.062 Uiso 1 1 calc R . . . .
C23 C 0.0247(3) -0.2377(3) -0.1859(5) 0.0582(13) Uani 1 1 d . . . . .
H23A H 0.024024 -0.302812 -0.166972 0.070 Uiso 1 1 calc R . . . .
H23B H -0.002676 -0.205382 -0.119712 0.070 Uiso 1 1 calc R . . . .
C24 C -0.0296(3) -0.2222(4) -0.2976(5) 0.0765(16) Uani 1 1 d . . . . .
H24A H -0.089577 -0.243542 -0.286315 0.115 Uiso 1 1 calc R . . . .
H24B H -0.030826 -0.157636 -0.316142 0.115 Uiso 1 1 calc R . . . .
H24C H -0.004085 -0.255216 -0.363475 0.115 Uiso 1 1 calc R . . . .


_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
O1 C2 1.228(4) . ?
N1 C1 1.458(4) . ?
N1 C3 1.461(5) . ?
N1 C18 1.344(4) . ?
C1 C2 1.531(5) . ?
C2 N2 1.351(5) . ?
C3 C4 1.523(5) . ?
C4 C5 1.529(5) . ?
C5 C6 1.515(5) . ?
C6 C7 1.517(6) . ?
C7 C8 1.520(6) . ?
O2 C10 1.237(4) . ?
N2 C9 1.455(4) . ?
N2 C11 1.469(5) . ?
C9 C10 1.514(5) . ?
C10 N3 1.357(5) . ?
C11 C12 1.527(5) . ?
C12 C13 1.542(5) . ?
C13 C14 1.527(6) . ?
C14 C15 1.520(6) . ?
C15 C16 1.536(6) . ?
O3 C18 1.229(4) . ?
N3 C17 1.463(4) 3_655 ?
N3 C19 1.467(5) . ?
C17 C18 1.538(5) . ?
C19 C20 1.517(5) . ?
C20 C21 1.528(6) . ?
C21 C22 1.523(6) . ?
C22 C23 1.514(6) . ?
C23 C24 1.499(7) . ?

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
C1 N1 C3 118.2(3) . . ?
C18 N1 C1 115.8(3) . . ?
C18 N1 C3 126.0(3) . . ?
N1 C1 C2 110.9(3) . . ?
O1 C2 C1 119.0(3) . . ?
O1 C2 N2 123.3(3) . . ?
N2 C2 C1 117.6(3) . . ?
N1 C3 C4 114.7(3) . . ?
C3 C4 C5 110.9(3) . . ?
C6 C5 C4 115.1(3) . . ?
C5 C6 C7 112.9(3) . . ?
C6 C7 C8 113.9(4) . . ?
C2 N2 C9 123.0(3) . . ?
C2 N2 C11 120.0(3) . . ?
C9 N2 C11 116.4(3) . . ?
N2 C9 C10 113.0(3) . . ?
O2 C10 C9 121.6(3) . . ?
O2 C10 N3 121.8(4) . . ?
N3 C10 C9 116.6(3) . . ?
N2 C11 C12 113.0(3) . . ?
C11 C12 C13 113.1(3) . . ?
C14 C13 C12 113.7(3) . . ?
C15 C14 C13 114.4(3) . . ?
C14 C15 C16 111.4(4) . . ?
C10 N3 C17 121.6(3) . 3_655 ?
C10 N3 C19 118.8(3) . . ?
C17 N3 C19 119.0(3) 3_655 . ?
N3 C17 C18 112.5(3) 3_655 . ?
N1 C18 C17 116.6(3) . . ?
O3 C18 N1 122.6(3) . . ?
O3 C18 C17 120.8(3) . . ?
N3 C19 C20 113.9(3) . . ?
C19 C20 C21 113.8(3) . . ?
C22 C21 C20 115.1(4) . . ?
C23 C22 C21 113.5(4) . . ?
C24 C23 C22 114.3(4) . . ?

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 C2 N2 C9 -174.1(3) . . . . ?
O1 C2 N2 C11 -2.8(5) . . . . ?
N1 C1 C2 O1 49.1(4) . . . . ?
N1 C1 C2 N2 -134.5(3) . . . . ?
N1 C3 C4 C5 171.9(3) . . . . ?
C1 N1 C3 C4 -76.9(4) . . . . ?
C1 N1 C18 O3 -5.1(5) . . . . ?
C1 N1 C18 C17 173.8(3) . . . . ?
C1 C2 N2 C9 9.6(5) . . . . ?
C1 C2 N2 C11 -179.0(3) . . . . ?
C2 N2 C9 C10 -70.5(4) . . . . ?
C2 N2 C11 C12 -104.2(4) . . . . ?
C3 N1 C1 C2 -108.2(4) . . . . ?
C3 N1 C18 O3 174.2(3) . . . . ?
C3 N1 C18 C17 -6.9(5) . . . . ?
C3 C4 C5 C6 179.1(3) . . . . ?
C4 C5 C6 C7 -173.6(3) . . . . ?
C5 C6 C7 C8 179.4(3) . . . . ?
O2 C10 N3 C17 177.5(3) . . . 3_655 ?
O2 C10 N3 C19 6.7(5) . . . . ?
N2 C9 C10 O2 -13.1(5) . . . . ?
N2 C9 C10 N3 168.3(3) . . . . ?
N2 C11 C12 C13 59.0(4) . . . . ?
C9 N2 C11 C12 67.8(4) . . . . ?
C9 C10 N3 C17 -3.9(5) . . . 3_655 ?
C9 C10 N3 C19 -174.6(3) . . . . ?
C10 N3 C19 C20 80.8(4) . . . . ?
C11 N2 C9 C10 117.8(3) . . . . ?
C11 C12 C13 C14 -179.8(3) . . . . ?
C12 C13 C14 C15 66.3(5) . . . . ?
C13 C14 C15 C16 179.8(4) . . . . ?
N3 C17 C18 N1 -162.3(3) 3_655 . . . ?
N3 C17 C18 O3 16.6(5) 3_655 . . . ?
N3 C19 C20 C21 -176.0(3) . . . . ?
C17 N3 C19 C20 -90.3(4) 3_655 . . . ?
C18 N1 C1 C2 71.2(4) . . . . ?
C18 N1 C3 C4 103.9(4) . . . . ?
C18 C17 N3 C10 69.9(4) . . 3_655 3_655 ?
C19 C20 C21 C22 -69.9(5) . . . . ?
C20 C21 C22 C23 -174.6(4) . . . . ?
C21 C22 C23 C24 177.1(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_55_now
_database_code_depnum_ccdc_archive 'CCDC 2020630'
loop_
_audit_author_name
_audit_author_address
'Consiglia Tedesco'
;University of Salerno
Italy
;
_audit_update_record             
;
2020-07-31 deposited with the CCDC.	2020-09-02 downloaded from the CCDC.
;
_audit_creation_date             2020-07-31
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H19 N3 O3'
_chemical_formula_sum            'C24 H19 N3 O3'
_chemical_formula_weight         397.42
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   16.888(15)
_cell_length_b                   15.377(14)
_cell_length_c                   11.247(10)
_cell_angle_alpha                90
_cell_angle_beta                 103.204(10)
_cell_angle_gamma                90
_cell_volume                     2843(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    360(2)
_cell_measurement_reflns_used    1923
_cell_measurement_theta_min      2.39
_cell_measurement_theta_max      25.15
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.062
_exptl_absorpt_correction_T_min  0.984
_exptl_absorpt_correction_T_max  0.996
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.1596 before and 0.0670 after correction.
The Ratio of minimum to maximum transmission is 0.7936.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    0.928
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             832
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0961
_diffrn_reflns_av_unetI/netI     0.0915
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            18451
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.478
_diffrn_reflns_theta_min         1.239
_diffrn_ambient_temperature      360.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1946
_reflns_number_total             5208
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.702
_refine_diff_density_min         -0.733
_refine_diff_density_rms         0.308
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.281
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     209
_refine_ls_number_reflns         5208
_refine_ls_number_restraints     8
_refine_ls_R_factor_all          0.2911
_refine_ls_R_factor_gt           0.1524
_refine_ls_restrained_S_all      1.280
_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)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3827
_refine_ls_wR_factor_ref         0.4591
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C19A-C20B = C23B-C22B
 1.5418 with sigma of 0.01
 C14B-C15 = C15-C16
 1.5418 with sigma of 0.01
 C23A-C24B
 1.5418 with sigma of 0.01
 C23B-C23A
 1.5418 with sigma of 0.02
 C22B-C23B
 1.5418 with sigma of 0.02
 C23B-C24B
 1.5418 with sigma of 0.02
 C24A-C23A
 1.5418 with sigma of 0.02
3. Others
 Fixed Sof: C13A(0.5) C23A(0.5) C14B(0.5) C19A(0.5) C19B(0.5) C20B(0.5)
 C21B(0.5) C23B(0.5) C22B(0.5) C20A(0.5) C21A(0.5) C22A(0.5) C24B(0.5) C3AA(0.5)
4.a Free rotating group:
 C11(C12A)
4.b Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C6(H6A,H6B), C7(H7A,H7B),
 C9(H9A,H9B), C17(H17A,H17B)
4.c Me refined with riding coordinates:
 C8(H8A,H8B,H8C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.6107(3) 0.1687(3) -0.2296(4) 0.1316(18) Uani 1 1 d . . . . .
O2 O 0.4506(3) 0.2777(2) -0.0363(4) 0.1294(18) Uani 1 1 d . . . . .
O3 O 0.5810(3) -0.0219(2) -0.0550(3) 0.1146(15) Uani 1 1 d . . . . .
N1 N 0.5029(4) 0.0246(3) -0.2320(3) 0.1082(18) Uani 1 1 d . . . . .
N2 N 0.5963(3) 0.1978(3) -0.0386(4) 0.1068(17) Uani 1 1 d . . . . .
N3 N 0.4282(4) 0.1963(3) 0.1202(4) 0.1077(19) Uani 1 1 d . . . . .
C1 C 0.4956(5) 0.1080(3) -0.1742(4) 0.104(2) Uani 1 1 d . . . . .
H1A H 0.479430 0.097869 -0.097944 0.125 Uiso 1 1 calc R . . . .
H1B H 0.452964 0.141563 -0.226760 0.125 Uiso 1 1 calc R . . . .
C2 C 0.5724(5) 0.1599(3) -0.1487(5) 0.108(2) Uani 1 1 d . . . . .
C3 C 0.4618(3) 0.0145(4) -0.3614(5) 0.0957(17) Uiso 1 1 d . . . . .
H3A H 0.473663 0.065135 -0.405669 0.115 Uiso 1 1 calc R . . . .
H3B H 0.484540 -0.035753 -0.393654 0.115 Uiso 1 1 calc R . . . .
C4 C 0.3798(4) 0.0047(5) -0.3837(6) 0.128(2) Uiso 1 1 d . . . . .
H4A H 0.357524 0.050830 -0.342470 0.154 Uiso 1 1 calc R . . . .
H4B H 0.367810 -0.050143 -0.348879 0.154 Uiso 1 1 calc R . . . .
C5 C 0.3353(5) 0.0062(6) -0.5259(8) 0.162(3) Uiso 1 1 d . . . . .
H5A H 0.349443 0.059969 -0.561072 0.195 Uiso 1 1 calc R . . . .
H5B H 0.356577 -0.041303 -0.566206 0.195 Uiso 1 1 calc R . . . .
C6 C 0.2521(7) -0.0007(9) -0.5515(12) 0.222(5) Uiso 1 1 d . . . . .
H6A H 0.228322 0.047918 -0.516972 0.266 Uiso 1 1 calc R . . . .
H6B H 0.235584 -0.054358 -0.518812 0.266 Uiso 1 1 calc R . . . .
C7 C 0.2222(15) 0.0003(14) -0.711(2) 0.361(12) Uiso 1 1 d . . . . .
H7A H 0.236025 0.054361 -0.745854 0.434 Uiso 1 1 calc R . . . .
H7B H 0.244098 -0.048540 -0.747771 0.434 Uiso 1 1 calc R . . . .
C8 C 0.150(2) -0.007(2) -0.718(4) 0.51(2) Uiso 1 1 d . . . . .
H8A H 0.122119 -0.007295 -0.802571 0.759 Uiso 1 1 calc R . . . .
H8B H 0.139818 -0.059732 -0.679801 0.759 Uiso 1 1 calc R . . . .
H8C H 0.131852 0.041805 -0.677910 0.759 Uiso 1 1 calc R . . . .
C9 C 0.5557(5) 0.1807(4) 0.0613(4) 0.113(2) Uani 1 1 d . . . . .
H9A H 0.589821 0.202076 0.137034 0.135 Uiso 1 1 calc R . . . .
H9B H 0.550002 0.118326 0.069485 0.135 Uiso 1 1 calc R . . . .
C10 C 0.4739(5) 0.2218(3) 0.0430(5) 0.107(2) Uani 1 1 d . . . . .
C11 C 0.6686(5) 0.2552(6) -0.0113(8) 0.152(3) Uiso 1 1 d . . . . .
C12A C 0.7502(8) 0.2077(14) 0.029(2) 0.312(10) Uiso 1 1 d G . . A .
C13A C 0.744(2) 0.184(3) 0.114(4) 0.297(18) Uiso 0.5 1 d . . P A 1
C23A C 0.134(8) 0.177(8) -0.112(12) 0.63(7) Uiso 0.5 1 d D . P B 1
C14B C 0.774(3) 0.131(4) 0.068(5) 0.36(2) Uiso 0.5 1 d D . P A .
C16 C 0.890(4) 0.063(5) 0.300(5) 0.75(4) Uiso 1 1 d D . . . .
C15 C 0.838(3) 0.106(4) 0.185(5) 0.56(3) Uiso 1 1 d D . . . .
C17 C 0.5451(5) -0.1294(3) -0.2134(4) 0.114(2) Uani 1 1 d . . . . .
H17A H 0.490249 -0.142946 -0.258187 0.136 Uiso 1 1 calc R . . . .
H17B H 0.580116 -0.130951 -0.270693 0.136 Uiso 1 1 calc R . . . .
C18 C 0.5461(4) -0.0365(3) -0.1603(4) 0.0959(19) Uani 1 1 d . . . . .
C19A C 0.3628(13) 0.2318(12) 0.1092(13) 0.102(6) Uiso 0.5 1 d D . P B 1
C19B C 0.3282(14) 0.2291(13) 0.1044(15) 0.119(7) Uiso 0.5 1 d . . P B 1
C20B C 0.2901(17) 0.181(2) 0.033(4) 0.185(15) Uiso 0.5 1 d D . P . .
C21B C 0.2834(18) 0.1782(19) -0.067(3) 0.225(11) Uiso 0.5 1 d . . P B .
C23B C 0.137(7) 0.066(7) -0.267(8) 0.69(8) Uiso 0.5 1 d D . P B 2
C22B C 0.191(4) 0.102(5) -0.147(6) 0.40(3) Uiso 0.5 1 d D . P . .
C20A C 0.273(3) 0.173(3) 0.058(4) 0.24(2) Uiso 0.5 1 d . . P . .
C21A C 0.196(2) 0.223(3) 0.046(4) 0.281(14) Uiso 0.5 1 d . . P B .
C22A C 0.206(4) 0.218(3) -0.064(6) 0.35(2) Uiso 0.5 1 d . . P B .
C24B C 0.120(8) 0.164(8) -0.251(12) 0.78(10) Uiso 0.5 1 d D . P B .
C3AA C 0.857(7) 0.187(9) 0.121(13) 0.68(7) Uiso 0.5 1 d . . P A .
C24A C 0.074(6) 0.231(8) -0.055(10) 1.03(9) Uiso 1 1 d D . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C2 1.239(6) . ?
O2 C10 1.237(6) . ?
O3 C18 1.217(6) . ?
N1 C1 1.455(6) . ?
N1 C3 1.471(7) . ?
N1 C18 1.340(7) . ?
N2 C2 1.345(7) . ?
N2 C9 1.467(7) . ?
N2 C11 1.481(10) . ?
N3 C10 1.345(8) . ?
N3 C17 1.464(7) 3_655 ?
N3 C19A 1.21(2) . ?
N3 C19B 1.73(2) . ?
C1 C2 1.493(9) . ?
C3 C4 1.357(8) . ?
C4 C5 1.605(11) . ?
C5 C6 1.373(13) . ?
C6 C7 1.75(2) . ?
C7 C8 1.20(4) . ?
C9 C10 1.490(9) . ?
C11 C12A 1.5349 . ?
C11 C13A 2.00(5) . ?
C12A C13A 1.05(5) . ?
C12A C14B 1.30(6) . ?
C12A C3AA 1.88(13) . ?
C13A C14B 1.15(6) . ?
C13A C15 2.01(7) . ?
C13A C3AA 1.88(11) . ?
C23A C22B 1.62(12) . ?
C23A C21A 1.97(14) . ?
C23A C22A 1.37(13) . ?
C23A C24B 1.543(10) . ?
C23A C24A 1.55(2) . ?
C14B C15 1.548(10) . ?
C14B C3AA 1.64(13) . ?
C16 C15 1.541(10) . ?
C15 C3AA 1.51(14) . ?
C17 C18 1.548(7) . ?
C19A C19B 0.57(2) . ?
C19A C20B 1.542(10) . ?
C19A C20A 1.75(5) . ?
C19B C20B 1.17(3) . ?
C19B C20A 1.30(4) . ?
C20B C21B 1.11(4) . ?
C20B C21A 1.76(6) . ?
C20B C22A 1.68(6) . ?
C21B C22B 1.99(7) . ?
C21B C20A 1.47(5) . ?
C21B C22A 1.44(5) . ?
C23B C22B 1.543(9) . ?
C23B C24B 1.55(2) . ?
C22B C22A 2.00(8) . ?
C22B C24B 1.76(13) . ?
C20A C21A 1.49(5) . ?
C20A C22A 1.71(7) . ?
C21A C22A 1.30(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 N1 C3 117.8(5) . . ?
C18 N1 C1 116.0(4) . . ?
C18 N1 C3 126.2(4) . . ?
C2 N2 C9 122.2(5) . . ?
C2 N2 C11 120.6(6) . . ?
C9 N2 C11 117.1(5) . . ?
C10 N3 C17 122.5(6) . 3_655 ?
C10 N3 C19B 122.6(7) . . ?
C17 N3 C19B 114.4(7) 3_655 . ?
C19A N3 C10 116.5(9) . . ?
C19A N3 C17 120.9(9) . 3_655 ?
C19A N3 C19B 9.8(12) . . ?
N1 C1 C2 113.5(5) . . ?
O1 C2 N2 122.2(7) . . ?
O1 C2 C1 119.5(5) . . ?
N2 C2 C1 118.2(5) . . ?
C4 C3 N1 115.2(5) . . ?
C3 C4 C5 114.1(6) . . ?
C6 C5 C4 115.6(8) . . ?
C5 C6 C7 104.8(12) . . ?
C8 C7 C6 97(3) . . ?
N2 C9 C10 113.5(5) . . ?
O2 C10 N3 122.3(7) . . ?
O2 C10 C9 121.8(6) . . ?
N3 C10 C9 116.0(5) . . ?
N2 C11 C12A 114.8(12) . . ?
N2 C11 C13A 100.5(15) . . ?
C12A C11 C13A 31.2(15) . . ?
C11 C12A C3AA 157(4) . . ?
C13A C12A C11 100(3) . . ?
C13A C12A C14B 58(3) . . ?
C13A C12A C3AA 74(4) . . ?
C14B C12A C11 137(3) . . ?
C14B C12A C3AA 58(5) . . ?
C11 C13A C15 158(3) . . ?
C12A C13A C11 49(2) . . ?
C12A C13A C14B 72(4) . . ?
C12A C13A C15 110(3) . . ?
C12A C13A C3AA 74(5) . . ?
C14B C13A C11 111(5) . . ?
C14B C13A C15 50(3) . . ?
C14B C13A C3AA 60(5) . . ?
C3AA C13A C11 119(5) . . ?
C3AA C13A C15 45(4) . . ?
C22B C23A C21A 105(8) . . ?
C22A C23A C22B 84(8) . . ?
C22A C23A C21A 41(5) . . ?
C22A C23A C24B 112(10) . . ?
C22A C23A C24A 102(10) . . ?
C24B C23A C22B 68(7) . . ?
C24B C23A C21A 152(10) . . ?
C24B C23A C24A 122(10) . . ?
C24A C23A C22B 165(10) . . ?
C24A C23A C21A 72(6) . . ?
C12A C14B C15 128(5) . . ?
C12A C14B C3AA 79(7) . . ?
C13A C14B C12A 50(4) . . ?
C13A C14B C15 95(5) . . ?
C13A C14B C3AA 83(6) . . ?
C15 C14B C3AA 56(5) . . ?
C14B C15 C13A 35(3) . . ?
C16 C15 C13A 147(5) . . ?
C16 C15 C14B 167(7) . . ?
C3AA C15 C13A 63(5) . . ?
C3AA C15 C14B 65(5) . . ?
C3AA C15 C16 129(9) . . ?
N3 C17 C18 113.4(4) 3_655 . ?
O3 C18 N1 122.1(4) . . ?
O3 C18 C17 120.4(5) . . ?
N1 C18 C17 117.3(5) . . ?
N3 C19A C20B 115(2) . . ?
N3 C19A C20A 120(2) . . ?
C19B C19A N3 149(4) . . ?
C19B C19A C20B 41(3) . . ?
C19B C19A C20A 31(3) . . ?
C20B C19A C20A 15(2) . . ?
C19A C19B N3 21(3) . . ?
C19A C19B C20B 120(4) . . ?
C19A C19B C20A 135(5) . . ?
C20B C19B N3 105(2) . . ?
C20B C19B C20A 21(3) . . ?
C20A C19B N3 116(3) . . ?
C19A C20B C21A 113(3) . . ?
C19A C20B C22A 130(3) . . ?
C19B C20B C19A 18.9(12) . . ?
C19B C20B C21A 94(3) . . ?
C19B C20B C22A 119(3) . . ?
C21B C20B C19A 118(4) . . ?
C21B C20B C19B 129(5) . . ?
C21B C20B C21A 102(3) . . ?
C21B C20B C22A 58(3) . . ?
C22A C20B C21A 44(2) . . ?
C20B C21B C22B 112(3) . . ?
C20B C21B C20A 14(2) . . ?
C20B C21B C22A 81(4) . . ?
C20A C21B C22B 98(3) . . ?
C22A C21B C22B 69(3) . . ?
C22A C21B C20A 72(3) . . ?
C22B C23B C24B 69(6) . . ?
C23A C22B C21B 85(7) . . ?
C23A C22B C22A 43(5) . . ?
C23A C22B C24B 54(3) . . ?
C21B C22B C22A 43(2) . . ?
C23B C22B C21B 148(6) . . ?
C23B C22B C22A 135(7) . . ?
C23B C22B C24B 56(3) . . ?
C24B C22B C21B 109(7) . . ?
C24B C22B C22A 80(6) . . ?
C19B C20A C19A 13.3(14) . . ?
C19B C20A C21B 96(3) . . ?
C19B C20A C21A 103(3) . . ?
C19B C20A C22A 109(4) . . ?
C21B C20A C19A 90(3) . . ?
C21B C20A C21A 100(3) . . ?
C21B C20A C22A 53(2) . . ?
C21A C20A C19A 115(3) . . ?
C21A C20A C22A 47(2) . . ?
C22A C20A C19A 114(3) . . ?
C20B C21A C23A 95(5) . . ?
C20A C21A C23A 100(5) . . ?
C20A C21A C20B 14(3) . . ?
C22A C21A C23A 44(5) . . ?
C22A C21A C20B 65(3) . . ?
C22A C21A C20A 76(4) . . ?
C23A C22A C20B 130(7) . . ?
C23A C22A C21B 122(7) . . ?
C23A C22A C22B 54(6) . . ?
C23A C22A C20A 119(7) . . ?
C20B C22A C22B 90(3) . . ?
C20B C22A C20A 16(2) . . ?
C21B C22A C20B 41(2) . . ?
C21B C22A C22B 68(3) . . ?
C21B C22A C20A 55(3) . . ?
C20A C22A C22B 90(3) . . ?
C21A C22A C23A 96(8) . . ?
C21A C22A C20B 71(4) . . ?
C21A C22A C21B 112(5) . . ?
C21A C22A C22B 119(5) . . ?
C21A C22A C20A 57(3) . . ?
C23A C24B C22B 58(6) . . ?
C23B C24B C22B 55(3) . . ?
C13A C3AA C12A 32(2) . . ?
C14B C3AA C12A 43(4) . . ?
C14B C3AA C13A 37(3) . . ?
C15 C3AA C12A 97(7) . . ?
C15 C3AA C13A 72(6) . . ?
C15 C3AA C14B 59(5) . . ?

_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_form_1RT
_database_code_depnum_ccdc_archive 'CCDC 2019615'
loop_
_audit_author_name
_audit_author_address
'Giovanni Pierri'
;University of Salerno
Italy
;
_audit_update_record             
;
2020-07-28 deposited with the CCDC.	2020-09-02 downloaded from the CCDC.
;
_audit_creation_date             2019-10-10
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C42 H78 N6 O6'
_chemical_formula_sum            'C42 H78 N6 O6'
_chemical_formula_weight         763.10
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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      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_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   14.6731(11)
_cell_length_b                   15.3415(10)
_cell_length_c                   11.2315(8)
_cell_angle_alpha                90
_cell_angle_beta                 108.980(3)
_cell_angle_gamma                90
_cell_volume                     2390.8(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9953
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      71.59
_cell_measurement_theta_min      4.30
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.560
_exptl_absorpt_correction_T_max  0.7536
_exptl_absorpt_correction_T_min  0.6581
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.1620 before and 0.0653 after correction.
The Ratio of minimum to maximum transmission is 0.8733.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.060
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             840
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0560
_diffrn_reflns_av_unetI/netI     0.0331
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            33721
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         72.287
_diffrn_reflns_theta_min         4.296
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3352
_reflns_number_total             4625
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_refine_diff_density_max         0.277
_refine_diff_density_min         -0.186
_refine_diff_density_rms         0.035
_refine_ls_extinction_coef       0.023(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     311
_refine_ls_number_reflns         4625
_refine_ls_number_restraints     154
_refine_ls_R_factor_all          0.0804
_refine_ls_R_factor_gt           0.0612
_refine_ls_restrained_S_all      1.045
_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)+(0.1267P)²+0.2124P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1815
_refine_ls_wR_factor_ref         0.2031
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid bond restraints
 C12B, C12A, C13B, C13A, C14B, C14A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C4A, C4B, C5A, C6A, C5B, C7A, C6B, C7B
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Uiso/Uaniso restraints and constraints
C12A \\sim C13A \\sim C14A \\sim C13B \\sim C12B \\sim C14B: within 2A with
sigma of 0.04 and sigma for terminal atoms of 0.08
C4B \\sim C4A \\sim C5A \\sim C5B \\sim C6A \\sim C6B \\sim C7A \\sim C7B:
within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08
4. Others
 Sof(H3BC)=Sof(H3BD)=Sof(C4B)=Sof(H4BA)=Sof(H4BB)=Sof(C5B)=Sof(H5BA)=Sof(H5BB)=
 Sof(C6B)=Sof(H6BA)=Sof(H6BB)=Sof(C7B)=Sof(H7BA)=Sof(H7BB)=Sof(H7BC)=1-FVAR(1)
 Sof(H3AA)=Sof(H3AB)=Sof(C5A)=Sof(H5AA)=Sof(H5AB)=Sof(C4A)=Sof(H4AA)=Sof(H4AB)=
 Sof(C6A)=Sof(H6AA)=Sof(H6AB)=Sof(C7A)=Sof(H7AA)=Sof(H7AB)=Sof(H7AC)=FVAR(1)
 Sof(H11C)=Sof(H11D)=Sof(C12B)=Sof(H12C)=Sof(H12D)=Sof(C13B)=Sof(H13C)=
 Sof(H13D)=Sof(C14B)=Sof(H14D)=Sof(H14E)=Sof(H14F)=1-FVAR(2)
 Sof(H11A)=Sof(H11B)=Sof(C12A)=Sof(H12A)=Sof(H12B)=Sof(C13A)=Sof(H13A)=
 Sof(H13B)=Sof(C14A)=Sof(H14A)=Sof(H14B)=Sof(H14C)=FVAR(2)
5.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C3(H3AA,H3AB), C3(H3BC,H3BD), C4B(H4BA,H4BB), C5B(H5BA,H5BB),
 C6B(H6BA,H6BB), C8(H8A,H8B), C10(H10A,H10B), C11(H11A,H11B), C11(H11C,H11D),
 C12A(H12A,H12B), C13A(H13A,H13B), C15(H15A,H15B), C17(H17A,H17B), C18(H18A,
 H18B), C19(H19A,H19B), C20(H20A,H20B), C5A(H5AA,H5AB), C4A(H4AA,H4AB),
 C6A(H6AA,H6AB), C12B(H12C,H12D), C13B(H13C,H13D)
5.b Me refined with riding coordinates:
 C14A(H14A,H14B,H14C), C7A(H7AA,H7AB,H7AC), C7B(H7BA,H7BB,H7BC), C14B(H14D,
 H14E,H14F)
5.c Idealised Me refined as rotating group:
 C21(H21A,H21B,H21C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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
C1 C 0.43301(15) 0.31900(10) 0.43099(15) 0.0728(5) Uani 1 1 d . . . . .
H1A H 0.438871 0.381572 0.423459 0.087 Uiso 1 1 calc R . . . .
H1B H 0.391452 0.297326 0.350507 0.087 Uiso 1 1 calc R . . . .
C2 C 0.53202(15) 0.27784(9) 0.45986(14) 0.0712(5) Uani 1 1 d . . . . .
C3 C 0.3044(2) 0.24325(16) 0.4924(2) 0.1042(8) Uani 1 1 d . . . . .
H3AA H 0.316048 0.197112 0.440085 0.125 Uiso 0.586(16) 1 calc R . P A 1
H3AB H 0.301814 0.216201 0.569295 0.125 Uiso 0.586(16) 1 calc R . P A 1
H3BC H 0.296873 0.215333 0.566131 0.125 Uiso 0.414(16) 1 calc R . P A 2
H3BD H 0.308767 0.198958 0.432863 0.125 Uiso 0.414(16) 1 calc R . P A 2
C4B C 0.215(2) 0.3128(19) 0.427(4) 0.263(10) Uani 0.414(16) 1 d . U P A 2
H4BA H 0.169990 0.309895 0.474176 0.315 Uiso 0.414(16) 1 calc R . P A 2
H4BB H 0.241655 0.371252 0.437635 0.315 Uiso 0.414(16) 1 calc R . P A 2
C5B C 0.1603(19) 0.300(2) 0.293(3) 0.337(10) Uani 0.414(16) 1 d . U P A 2
H5BA H 0.187937 0.336602 0.243044 0.404 Uiso 0.414(16) 1 calc R . P A 2
H5BB H 0.167439 0.239779 0.270650 0.404 Uiso 0.414(16) 1 calc R . P A 2
C6B C 0.058(2) 0.320(2) 0.260(4) 0.363(12) Uani 0.414(16) 1 d . U P A 2
H6BA H 0.026288 0.282880 0.305226 0.435 Uiso 0.414(16) 1 calc R . P A 2
H6BB H 0.046885 0.380574 0.276111 0.435 Uiso 0.414(16) 1 calc R . P A 2
C8 C 0.55095(16) 0.37021(10) 0.29138(15) 0.0747(5) Uani 1 1 d . . . . .
H8A H 0.485807 0.355827 0.239301 0.090 Uiso 1 1 calc R . . . .
H8B H 0.591358 0.369535 0.238074 0.090 Uiso 1 1 calc R . . . .
C9 C 0.55166(15) 0.46241(9) 0.34532(14) 0.0682(5) Uani 1 1 d . . . . .
C10 C 0.68146(18) 0.26847(14) 0.4099(2) 0.0954(7) Uani 1 1 d . . . . .
H10A H 0.689169 0.257063 0.328730 0.114 Uiso 1 1 calc R . . . .
H10B H 0.686084 0.213055 0.453012 0.114 Uiso 1 1 calc R . . . .
C11 C 0.7625(3) 0.3250(2) 0.4843(4) 0.1442(12) Uani 1 1 d . . . . .
H11A H 0.820743 0.303858 0.471042 0.173 Uiso 0.672(8) 1 calc R . P B 1
H11B H 0.750693 0.383169 0.448663 0.173 Uiso 0.672(8) 1 calc R . P B 1
H11C H 0.770770 0.369371 0.427118 0.173 Uiso 0.328(8) 1 calc R . P B 2
H11D H 0.740497 0.354869 0.546080 0.173 Uiso 0.328(8) 1 calc R . P B 2
C12A C 0.7815(4) 0.3327(4) 0.6140(5) 0.139(2) Uani 0.672(8) 1 d . U P B 1
H12A H 0.788517 0.274593 0.649832 0.167 Uiso 0.672(8) 1 calc R . P B 1
H12B H 0.725998 0.359302 0.628217 0.167 Uiso 0.672(8) 1 calc R . P B 1
C13A C 0.8714(8) 0.3859(8) 0.6857(9) 0.208(4) Uani 0.672(8) 1 d . U P B 1
H13A H 0.926385 0.362553 0.666283 0.250 Uiso 0.672(8) 1 calc R . P B 1
H13B H 0.862219 0.445606 0.655608 0.250 Uiso 0.672(8) 1 calc R . P B 1
C14A C 0.8927(8) 0.3863(11) 0.8167(9) 0.270(7) Uani 0.672(8) 1 d . U P B 1
H14A H 0.949413 0.420680 0.854635 0.405 Uiso 0.672(8) 1 calc R . P B 1
H14B H 0.839486 0.410846 0.837239 0.405 Uiso 0.672(8) 1 calc R . P B 1
H14C H 0.903740 0.327680 0.847928 0.405 Uiso 0.672(8) 1 calc R . P B 1
C15 C 0.49141(15) 0.60745(10) 0.32394(15) 0.0700(5) Uani 1 1 d . . . . .
H15A H 0.473078 0.597149 0.398298 0.084 Uiso 1 1 calc R . . . .
H15B H 0.440364 0.640871 0.264865 0.084 Uiso 1 1 calc R . . . .
C16 C 0.58375(15) 0.66009(9) 0.36053(15) 0.0701(5) Uani 1 1 d . . . . .
C17 C 0.45624(16) 0.51505(10) 0.13072(14) 0.0716(5) Uani 1 1 d . . . . .
H17A H 0.484117 0.464939 0.102721 0.086 Uiso 1 1 calc R . . . .
H17B H 0.472035 0.566233 0.090620 0.086 Uiso 1 1 calc R . . . .
C18 C 0.34926(18) 0.50468(13) 0.08712(19) 0.0850(6) Uani 1 1 d . . . . .
H18A H 0.321050 0.551202 0.122104 0.102 Uiso 1 1 calc R . . . .
H18B H 0.332968 0.449727 0.117858 0.102 Uiso 1 1 calc R . . . .
C19 C 0.30691(19) 0.50676(16) -0.0559(2) 0.0966(7) Uani 1 1 d . . . . .
H19A H 0.323155 0.562257 -0.085215 0.116 Uiso 1 1 calc R . . . .
H19B H 0.337608 0.461453 -0.089674 0.116 Uiso 1 1 calc R . . . .
C20 C 0.2004(3) 0.4947(3) -0.1087(3) 0.1359(11) Uani 1 1 d . . . . .
H20A H 0.169068 0.541202 -0.078176 0.163 Uiso 1 1 calc R . . . .
H20B H 0.183369 0.439979 -0.078167 0.163 Uiso 1 1 calc R . . . .
C21 C 0.1631(4) 0.4944(4) -0.2506(4) 0.203(2) Uani 1 1 d . . . . .
H21A H 0.190852 0.446360 -0.281516 0.304 Uiso 1 1 calc GR . . . .
H21B H 0.180563 0.548073 -0.281634 0.304 Uiso 1 1 calc GR . . . .
H21C H 0.094242 0.488721 -0.279101 0.304 Uiso 1 1 calc GR . . . .
N1 N 0.38820(13) 0.30125(8) 0.52620(13) 0.0743(5) Uani 1 1 d . . . . .
N2 N 0.58511(13) 0.30419(8) 0.38867(13) 0.0736(5) Uani 1 1 d . . . . .
N3 N 0.50095(13) 0.52373(8) 0.26688(12) 0.0700(5) Uani 1 1 d . . . . .
O1 O 0.56003(12) 0.22244(8) 0.54234(12) 0.0894(5) Uani 1 1 d . . . . .
O2 O 0.59433(11) 0.47806(7) 0.45664(10) 0.0784(4) Uani 1 1 d . . . . .
O3 O 0.62635(12) 0.66960(9) 0.28397(12) 0.0895(5) Uani 1 1 d . . . . .
C5A C 0.1801(10) 0.3514(11) 0.389(3) 0.294(8) Uani 0.586(16) 1 d . U P A 1
H5AA H 0.226741 0.373888 0.351926 0.353 Uiso 0.586(16) 1 calc R . P A 1
H5AB H 0.188233 0.385842 0.463726 0.353 Uiso 0.586(16) 1 calc R . P A 1
C4A C 0.2104(14) 0.2789(10) 0.428(2) 0.231(6) Uani 0.586(16) 1 d . U P A 1
H4AA H 0.185880 0.241808 0.354546 0.277 Uiso 0.586(16) 1 calc R . P A 1
H4AB H 0.173269 0.263607 0.482308 0.277 Uiso 0.586(16) 1 calc R . P A 1
C6A C 0.0928(15) 0.3765(17) 0.307(2) 0.346(10) Uani 0.586(16) 1 d . U P A 1
H6AA H 0.078404 0.433177 0.334843 0.415 Uiso 0.586(16) 1 calc R . P A 1
H6AB H 0.045178 0.336246 0.318002 0.415 Uiso 0.586(16) 1 calc R . P A 1
C7A C 0.076(2) 0.383(2) 0.165(3) 0.395(15) Uani 0.586(16) 1 d . U P A 1
H7AA H 0.010703 0.401777 0.122730 0.593 Uiso 0.586(16) 1 calc R . P A 1
H7AB H 0.119659 0.425013 0.150146 0.593 Uiso 0.586(16) 1 calc R . P A 1
H7AC H 0.086210 0.327429 0.133192 0.593 Uiso 0.586(16) 1 calc R . P A 1
C7B C 0.029(2) 0.303(3) 0.144(5) 0.44(2) Uani 0.414(16) 1 d . U P A 2
H7BA H -0.038538 0.313600 0.109127 0.656 Uiso 0.414(16) 1 calc R . P A 2
H7BB H 0.063030 0.339778 0.102696 0.656 Uiso 0.414(16) 1 calc R . P A 2
H7BC H 0.042645 0.243088 0.131512 0.656 Uiso 0.414(16) 1 calc R . P A 2
C12B C 0.8539(11) 0.2928(12) 0.549(2) 0.229(8) Uani 0.328(8) 1 d . U P B 2
H12C H 0.883893 0.280415 0.485121 0.275 Uiso 0.328(8) 1 calc R . P B 2
H12D H 0.844205 0.236903 0.583087 0.275 Uiso 0.328(8) 1 calc R . P B 2
C13B C 0.930(2) 0.341(2) 0.655(3) 0.266(9) Uani 0.328(8) 1 d . U P B 2
H13C H 0.992541 0.336516 0.643344 0.319 Uiso 0.328(8) 1 calc R . P B 2
H13D H 0.913487 0.402458 0.653339 0.319 Uiso 0.328(8) 1 calc R . P B 2
C14B C 0.936(3) 0.304(3) 0.779(4) 0.334(15) Uani 0.328(8) 1 d . U P B 2
H14D H 0.983793 0.334959 0.844096 0.502 Uiso 0.328(8) 1 calc R . P B 2
H14E H 0.874517 0.309462 0.791027 0.502 Uiso 0.328(8) 1 calc R . P B 2
H14F H 0.953431 0.243635 0.781049 0.502 Uiso 0.328(8) 1 calc R . P B 2


_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
C1 C2 1.519(3) . ?
C1 N1 1.452(2) . ?
C2 N2 1.347(2) . ?
C2 O1 1.2255(19) . ?
C3 C4B 1.66(3) . ?
C3 N1 1.464(3) . ?
C3 C4A 1.440(18) . ?
C4B C5B 1.47(5) . ?
C5B C6B 1.46(4) . ?
C6B C7B 1.26(5) . ?
C8 C9 1.537(2) . ?
C8 N2 1.454(2) . ?
C9 N3 1.337(2) . ?
C9 O2 1.226(2) . ?
C10 C11 1.490(4) . ?
C10 N2 1.462(3) . ?
C11 C12A 1.396(6) . ?
C11 C12B 1.392(15) . ?
C12A C13A 1.538(10) . ?
C13A C14A 1.401(12) . ?
C15 C16 1.515(3) . ?
C15 N3 1.4622(18) . ?
C16 N1 1.341(2) 3_666 ?
C16 O3 1.225(2) . ?
C17 C18 1.493(3) . ?
C17 N3 1.461(2) . ?
C18 C19 1.523(3) . ?
C19 C20 1.491(4) . ?
C20 C21 1.508(5) . ?
C5A C4A 1.23(2) . ?
C5A C6A 1.365(19) . ?
C6A C7A 1.54(4) . ?
C12B C13B 1.54(3) . ?
C13B C14B 1.47(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 C2 113.31(14) . . ?
N2 C2 C1 116.49(14) . . ?
O1 C2 C1 120.79(16) . . ?
O1 C2 N2 122.71(18) . . ?
N1 C3 C4B 101.5(8) . . ?
C4A C3 N1 119.0(6) . . ?
C5B C4B C3 117(3) . . ?
C6B C5B C4B 114(3) . . ?
C7B C6B C5B 100(4) . . ?
N2 C8 C9 112.84(12) . . ?
N3 C9 C8 117.17(14) . . ?
O2 C9 C8 121.18(14) . . ?
O2 C9 N3 121.60(14) . . ?
N2 C10 C11 115.2(2) . . ?
C12A C11 C10 119.2(4) . . ?
C12B C11 C10 122.9(8) . . ?
C11 C12A C13A 116.0(6) . . ?
C14A C13A C12A 114.4(8) . . ?
N3 C15 C16 112.49(15) . . ?
N1 C16 C15 117.68(15) 3_666 . ?
O3 C16 C15 119.24(15) . . ?
O3 C16 N1 122.95(18) . 3_666 ?
N3 C17 C18 114.79(15) . . ?
C17 C18 C19 111.63(18) . . ?
C20 C19 C18 115.6(2) . . ?
C19 C20 C21 113.2(3) . . ?
C1 N1 C3 117.80(16) . . ?
C16 N1 C1 122.89(15) 3_666 . ?
C16 N1 C3 119.16(17) 3_666 . ?
C2 N2 C8 122.04(16) . . ?
C2 N2 C10 120.41(15) . . ?
C8 N2 C10 117.53(16) . . ?
C9 N3 C15 116.18(13) . . ?
C9 N3 C17 126.13(12) . . ?
C17 N3 C15 117.68(13) . . ?
C4A C5A C6A 130.5(19) . . ?
C5A C4A C3 134.6(16) . . ?
C5A C6A C7A 121(2) . . ?
C11 C12B C13B 124.5(17) . . ?
C14B C13B C12B 111(3) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
