#------------------------------------------------------------------------------
#$Date: 2020-09-03 04:25:40 +0300 (Thu, 03 Sep 2020) $
#$Revision: 255814 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/11/7241171.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7241171
loop_
_publ_author_name
'Pierri, Giovanni'
'SCHETTINI, ROSARIA'
'Nuss, Juergen'
'Dinnebier, Robert E.'
'De Riccardis, Francesco'
'Izzo, Irene'
'Tedesco, Consiglia'
_publ_section_title
;
 Cyclic hexapeptoids with N-alkyl side chains: solid-state assembly and
 thermal behaviour
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D0CE01136C
_journal_year                    2020
_chemical_formula_moiety         'C42 H78 N6 O6'
_chemical_formula_sum            'C42 H78 N6 O6'
_chemical_formula_weight         763.10
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2020-07-09
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-07-31 deposited with the CCDC.	2020-09-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 97.4256(18)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.3089(17)
_cell_length_b                   15.195(2)
_cell_length_c                   26.307(4)
_cell_measurement_reflns_used    9957
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.45
_cell_measurement_theta_min      2.31
_cell_volume                     4482.7(11)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_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)'
_diffrn_ambient_temperature      100.15
_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_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_standards_number         0
_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_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.131
_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
_refine_diff_density_max         0.486
_refine_diff_density_min         -0.348
_refine_diff_density_rms         0.065
_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_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0759
_refine_ls_R_factor_gt           0.0640
_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
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7534
_reflns_number_total             9226
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0ce01136c2.cif
_cod_data_source_block           form_1LT
_cod_original_cell_volume        4482.5(11)
_cod_database_code               7241171
_shelx_shelxl_version_number     2018/3
_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.
;
_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)
;
_olex2_submission_special_instructions 'No special instructions were received'
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'
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 . . . . .
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'
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) . . ?
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) . ?
