#------------------------------------------------------------------------------
#$Date: 2023-12-12 04:18:51 +0200 (Tue, 12 Dec 2023) $
#$Revision: 288240 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/78/7247853.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_7247853
loop_
_publ_author_name
'Saletti, Mario'
'Venditti, Jacopo'
'Paolino, Marco'
'Zacchei, Arianna'
'Giuliani, Germano'
'Giorgi, Gianluca'
'Bonechi, Claudia'
'Donati, Alessandro'
'Cappelli, Andrea'
_publ_section_title
;
 A tri(ethylene glycol)-tethered Morita--Baylis--Hillman dimer in the
 formation of macrocyclic crown ether-paracyclophane hybrid structures
;
_journal_issue                   51
_journal_name_full               'RSC Advances'
_journal_page_first              35773
_journal_page_last               35780
_journal_paper_doi               10.1039/D3RA06792K
_journal_volume                  13
_journal_year                    2023
_chemical_formula_moiety         'C36 H43 N7 O6'
_chemical_formula_sum            'C36 H43 N7 O6'
_chemical_formula_weight         669.77
_chemical_name_systematic
'dimethyl (14Z,11Z,3E,8E)-6-butyl-11H,11H-14,17-dioxa-6-aza-1,11(4,1)-ditriazola-2,10(1,4)-dibenzenacyclononadecaphane-3,8-diene-4,8-dicarboxylate'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yab'
_space_group_name_H-M_alt        'P 1 21/a 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2019/2
_audit_update_record
;
2023-08-01 deposited with the CCDC.	2023-11-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 102.531(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.9638(9)
_cell_length_b                   22.3683(18)
_cell_length_c                   14.3096(13)
_cell_measurement_reflns_used    513
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.28
_cell_measurement_theta_min      2.35
_cell_volume                     3425.7(5)
_computing_cell_refinement
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.42 (release 29-05-2009 CrysAlis171 .NET)
(compiled May 29 2009,17:40:42)
;
_computing_data_collection
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.42 (release 29-05-2009 CrysAlis171 .NET)
(compiled May 29 2009,17:40:42)
;
_computing_data_reduction
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.42 (release 29-05-2009 CrysAlis171 .NET)
(compiled May 29 2009,17:40:42)
;
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXS-2013/1 (Sheldrick, 2013)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Sapphire3
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.829
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1588
_diffrn_reflns_av_unetI/netI     0.4356
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.829
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            13701
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.829
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.204
_diffrn_reflns_theta_min         2.318
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.090
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.968
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET)
(compiled Apr 28 2010,14:27:37)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.299
_exptl_crystal_description       prism
_exptl_crystal_F_000             1424
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.150
_refine_diff_density_min         -0.182
_refine_diff_density_rms         0.041
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.692
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     445
_refine_ls_number_reflns         6994
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.692
_refine_ls_R_factor_all          0.2632
_refine_ls_R_factor_gt           0.0822
_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)+(0.0163P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0759
_refine_ls_wR_factor_ref         0.1019
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2021
_reflns_number_total             6994
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3ra06792k2.cif
_cod_data_source_block           VC1972
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_space_group_crystal_system' value 'Monoclinic' was
changed to 'monoclinic' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 
;
_cod_original_sg_symbol_H-M      'P21 /a'
_cod_database_code               7247853
_shelx_shelxl_version_number     2019/2
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x-1/2, -y-1/2, z'
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 0.3638(3) -0.02736(14) 0.5546(3) 0.0316(10) Uani 1 1 d . . . . .
C2 C 0.4633(4) -0.02486(15) 0.6332(3) 0.0419(12) Uani 1 1 d . . . . .
H2 H 0.466411 0.005761 0.677575 0.050 Uiso 1 1 calc R U . . .
C3 C 0.5581(3) -0.06705(14) 0.6468(3) 0.0366(11) Uani 1 1 d . . . . .
H3 H 0.623531 -0.064236 0.700282 0.044 Uiso 1 1 calc R U . . .
C4 C 0.5573(4) -0.11322(14) 0.5825(3) 0.0299(10) Uani 1 1 d . . . . .
C5 C 0.4592(4) -0.11635(15) 0.5035(3) 0.0404(11) Uani 1 1 d . . . . .
H5 H 0.456496 -0.147101 0.459311 0.048 Uiso 1 1 calc R U . . .
C6 C 0.3652(4) -0.07400(15) 0.4897(3) 0.0405(11) Uani 1 1 d . . . . .
H6 H 0.300696 -0.076609 0.435599 0.049 Uiso 1 1 calc R U . . .
C7 C 0.6549(4) -0.15938(14) 0.5991(3) 0.0315(10) Uani 1 1 d . . . . .
C8 C 0.7298(4) -0.17886(15) 0.6829(3) 0.0437(12) Uani 1 1 d . . . . .
H8 H 0.732763 -0.164895 0.744598 0.052 Uiso 1 1 calc R U . . .
N9 N 0.7681(3) -0.23161(13) 0.5609(3) 0.0492(10) Uani 1 1 d . . . . .
N10 N 0.6785(3) -0.19263(13) 0.5252(2) 0.0458(10) Uani 1 1 d . . . . .
C11 C 0.8891(4) -0.26169(15) 0.7163(3) 0.0549(13) Uani 1 1 d . . . . .
H11A H 0.903995 -0.247577 0.781864 0.066 Uiso 1 1 calc R U . . .
H11B H 0.967585 -0.259966 0.695506 0.066 Uiso 1 1 calc R U . . .
C12 C 0.8436(4) -0.32558(15) 0.7119(3) 0.0545(13) Uani 1 1 d . . . . .
H12A H 0.828807 -0.340134 0.646590 0.065 Uiso 1 1 calc R U . . .
H12B H 0.906138 -0.350844 0.751412 0.065 Uiso 1 1 calc R U . . .
O13 O 0.7312(3) -0.32751(10) 0.7456(2) 0.0659(10) Uani 1 1 d . . . . .
C14 C 0.6837(4) -0.38547(17) 0.7458(3) 0.0649(15) Uani 1 1 d . . . . .
H14A H 0.740608 -0.409726 0.792002 0.078 Uiso 1 1 calc R U . . .
H14B H 0.676376 -0.403350 0.683115 0.078 Uiso 1 1 calc R U . . .
C15 C 0.5593(4) -0.38410(17) 0.7709(3) 0.0623(15) Uani 1 1 d . . . . .
H15A H 0.499365 -0.368646 0.716200 0.075 Uiso 1 1 calc R U . . .
H15B H 0.535274 -0.424945 0.780920 0.075 Uiso 1 1 calc R U . . .
O16 O 0.5485(3) -0.34993(10) 0.8528(2) 0.0523(9) Uani 1 1 d . . . . .
C17 C 0.6226(4) -0.36958(15) 0.9391(3) 0.0518(13) Uani 1 1 d . . . . .
H17A H 0.709492 -0.371536 0.934397 0.062 Uiso 1 1 calc R U . . .
H17B H 0.596561 -0.409129 0.954574 0.062 Uiso 1 1 calc R U . . .
C18 C 0.6073(3) -0.32553(14) 1.0156(3) 0.0429(12) Uani 1 1 d . . . . .
H18A H 0.519854 -0.323018 1.018356 0.052 Uiso 1 1 calc R U . . .
H18B H 0.653826 -0.339335 1.077371 0.052 Uiso 1 1 calc R U . . .
N19 N 0.7723(3) -0.25842(13) 0.9942(3) 0.0511(11) Uani 1 1 d . . . . .
N20 N 0.7855(3) -0.20192(12) 0.9714(2) 0.0473(11) Uani 1 1 d . . . . .
C21 C 0.6737(3) -0.17453(14) 0.9589(3) 0.0315(10) Uani 1 1 d . . . . .
C22 C 0.5858(3) -0.21586(14) 0.9735(3) 0.0339(11) Uani 1 1 d . . . . .
H22 H 0.500767 -0.210064 0.969121 0.041 Uiso 1 1 calc R U . . .
C23 C 0.6590(4) -0.11127(14) 0.9316(3) 0.0320(10) Uani 1 1 d . . . . .
C24 C 0.5433(3) -0.08275(14) 0.9118(3) 0.0339(10) Uani 1 1 d . . . . .
H24 H 0.472866 -0.104014 0.918579 0.041 Uiso 1 1 calc R U . . .
C25 C 0.5300(3) -0.02382(14) 0.8823(3) 0.0351(11) Uani 1 1 d . . . . .
H25 H 0.450977 -0.006542 0.867953 0.042 Uiso 1 1 calc R U . . .
C26 C 0.6342(3) 0.01002(14) 0.8740(3) 0.0314(10) Uani 1 1 d . . . . .
C27 C 0.7505(3) -0.01829(14) 0.8972(3) 0.0422(12) Uani 1 1 d . . . . .
H27 H 0.821762 0.003397 0.893775 0.051 Uiso 1 1 calc R U . . .
C28 C 0.7627(3) -0.07725(14) 0.9248(3) 0.0408(12) Uani 1 1 d . . . . .
H28 H 0.841631 -0.094615 0.939290 0.049 Uiso 1 1 calc R U . . .
C29 C 0.6324(3) 0.07158(14) 0.8379(3) 0.0345(11) Uani 1 1 d . . . . .
H29 H 0.709454 0.084833 0.829010 0.041 Uiso 1 1 calc R U . . .
C30 C 0.5411(3) 0.11233(14) 0.8154(3) 0.0321(10) Uani 1 1 d . . . . .
C31 C 0.5723(4) 0.17221(17) 0.7785(3) 0.0466(13) Uani 1 1 d . . . . .
C32 C 0.4084(3) 0.10530(14) 0.8262(3) 0.0344(10) Uani 1 1 d . . . . .
H32A H 0.408707 0.087391 0.887992 0.041 Uiso 1 1 calc R U . . .
H32B H 0.370486 0.144545 0.825128 0.041 Uiso 1 1 calc R U . . .
N33 N 0.3320(3) 0.06821(11) 0.7508(2) 0.0270(8) Uani 1 1 d . . . . .
C34 C 0.2159(3) 0.05017(13) 0.7763(3) 0.0340(10) Uani 1 1 d . . . . .
H34A H 0.237259 0.024021 0.831482 0.041 Uiso 1 1 calc R U . . .
H34B H 0.169182 0.026405 0.723854 0.041 Uiso 1 1 calc R U . . .
C35 C 0.1278(3) 0.09866(14) 0.7994(3) 0.0416(11) Uani 1 1 d . . . . .
H35A H 0.167254 0.118819 0.858214 0.050 Uiso 1 1 calc R U . . .
H35B H 0.112372 0.128089 0.748400 0.050 Uiso 1 1 calc R U . . .
C36 C 0.0034(4) 0.07162(17) 0.8106(3) 0.0572(13) Uani 1 1 d . . . . .
H36A H -0.040876 0.100664 0.841150 0.069 Uiso 1 1 calc R U . . .
H36B H 0.019969 0.036913 0.852019 0.069 Uiso 1 1 calc R U . . .
C37 C -0.0798(4) 0.05306(16) 0.7149(3) 0.0613(14) Uani 1 1 d . . . . .
H37A H -0.103057 0.087840 0.675778 0.092 Uiso 1 1 calc R U . . .
H37B H -0.153591 0.033811 0.726034 0.092 Uiso 1 1 calc R U . . .
H37C H -0.034934 0.025860 0.682740 0.092 Uiso 1 1 calc R U . . .
C38 C 0.3175(3) 0.09771(14) 0.6565(3) 0.0321(10) Uani 1 1 d . . . . .
H38A H 0.399484 0.101938 0.642074 0.039 Uiso 1 1 calc R U . . .
H38B H 0.284568 0.137604 0.661123 0.039 Uiso 1 1 calc R U . . .
C39 C 0.2331(3) 0.06557(15) 0.5738(3) 0.0309(10) Uani 1 1 d . . . . .
C40 C 0.2582(3) 0.01411(14) 0.5334(3) 0.0371(11) Uani 1 1 d . . . . .
H40 H 0.195882 0.002489 0.481520 0.045 Uiso 1 1 calc R U . . .
C41 C 0.1124(4) 0.09487(17) 0.5243(3) 0.0418(12) Uani 1 1 d . . . . .
N90 N 0.7979(3) -0.22282(13) 0.6555(3) 0.0391(9) Uani 1 1 d . . . . .
N91 N 0.6523(3) -0.26637(12) 0.9956(2) 0.0367(9) Uani 1 1 d . . . . .
O1 O 0.6829(3) 0.17304(10) 0.7551(2) 0.0590(9) Uani 1 1 d . . . . .
O2 O 0.5039(3) 0.21443(11) 0.7713(3) 0.0894(14) Uani 1 1 d . . . . .
O3 O 0.0484(3) 0.07785(12) 0.4511(2) 0.0811(12) Uani 1 1 d . . . . .
O4 O 0.0851(2) 0.14276(11) 0.5716(2) 0.0506(8) Uani 1 1 d . . . . .
C42 C -0.0282(4) 0.17488(16) 0.5256(3) 0.0730(16) Uani 1 1 d . . . . .
H42A H -0.015420 0.193719 0.468212 0.109 Uiso 1 1 calc R U . . .
H42B H -0.046974 0.204754 0.568548 0.109 Uiso 1 1 calc R U . . .
H42C H -0.096561 0.147241 0.509865 0.109 Uiso 1 1 calc R U . . .
C31B C 0.7213(4) 0.22976(15) 0.7202(4) 0.090(2) Uani 1 1 d . . . . .
H31A H 0.665651 0.239886 0.660767 0.135 Uiso 1 1 calc R U . . .
H31B H 0.804888 0.226184 0.710333 0.135 Uiso 1 1 calc R U . . .
H31C H 0.718710 0.260534 0.766466 0.135 Uiso 1 1 calc R U . . .
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
C2 C1 C6 116.7(3) . . ?
C2 C1 C40 126.1(4) . . ?
C6 C1 C40 117.2(4) . . ?
C3 C2 C1 121.4(3) . . ?
C3 C2 H2 119.3 . . ?
C1 C2 H2 119.3 . . ?
C4 C3 C2 121.2(4) . . ?
C4 C3 H3 119.4 . . ?
C2 C3 H3 119.4 . . ?
C5 C4 C3 118.3(3) . . ?
C5 C4 C7 120.4(3) . . ?
C3 C4 C7 121.2(4) . . ?
C4 C5 C6 120.3(4) . . ?
C4 C5 H5 119.8 . . ?
C6 C5 H5 119.8 . . ?
C5 C6 C1 122.1(4) . . ?
C5 C6 H6 118.9 . . ?
C1 C6 H6 118.9 . . ?
N10 C7 C8 109.1(3) . . ?
N10 C7 C4 120.9(4) . . ?
C8 C7 C4 129.9(4) . . ?
N90 C8 C7 104.0(4) . . ?
N90 C8 H8 128.0 . . ?
C7 C8 H8 128.0 . . ?
N10 N9 N90 106.9(3) . . ?
N9 N10 C7 108.0(3) . . ?
N90 C11 C12 111.2(3) . . ?
N90 C11 H11A 109.4 . . ?
C12 C11 H11A 109.4 . . ?
N90 C11 H11B 109.4 . . ?
C12 C11 H11B 109.4 . . ?
H11A C11 H11B 108.0 . . ?
O13 C12 C11 108.6(3) . . ?
O13 C12 H12A 110.0 . . ?
C11 C12 H12A 110.0 . . ?
O13 C12 H12B 110.0 . . ?
C11 C12 H12B 110.0 . . ?
H12A C12 H12B 108.4 . . ?
C14 O13 C12 112.4(3) . . ?
O13 C14 C15 110.1(3) . . ?
O13 C14 H14A 109.6 . . ?
C15 C14 H14A 109.6 . . ?
O13 C14 H14B 109.6 . . ?
C15 C14 H14B 109.6 . . ?
H14A C14 H14B 108.1 . . ?
O16 C15 C14 117.0(4) . . ?
O16 C15 H15A 108.0 . . ?
C14 C15 H15A 108.0 . . ?
O16 C15 H15B 108.0 . . ?
C14 C15 H15B 108.0 . . ?
H15A C15 H15B 107.3 . . ?
C17 O16 C15 115.0(3) . . ?
O16 C17 C18 107.5(3) . . ?
O16 C17 H17A 110.2 . . ?
C18 C17 H17A 110.2 . . ?
O16 C17 H17B 110.2 . . ?
C18 C17 H17B 110.2 . . ?
H17A C17 H17B 108.5 . . ?
N91 C18 C17 110.7(3) . . ?
N91 C18 H18A 109.5 . . ?
C17 C18 H18A 109.5 . . ?
N91 C18 H18B 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 108.1 . . ?
N20 N19 N91 107.0(3) . . ?
N19 N20 C21 108.8(3) . . ?
N20 C21 C22 108.6(3) . . ?
N20 C21 C23 121.2(3) . . ?
C22 C21 C23 130.1(4) . . ?
N91 C22 C21 103.7(3) . . ?
N91 C22 H22 128.1 . . ?
C21 C22 H22 128.1 . . ?
C28 C23 C24 117.3(3) . . ?
C28 C23 C21 120.1(3) . . ?
C24 C23 C21 122.6(3) . . ?
C25 C24 C23 122.0(3) . . ?
C25 C24 H24 119.0 . . ?
C23 C24 H24 119.0 . . ?
C24 C25 C26 120.6(3) . . ?
C24 C25 H25 119.7 . . ?
C26 C25 H25 119.7 . . ?
C25 C26 C27 117.1(3) . . ?
C25 C26 C29 126.1(3) . . ?
C27 C26 C29 116.8(3) . . ?
C28 C27 C26 122.0(3) . . ?
C28 C27 H27 119.0 . . ?
C26 C27 H27 119.0 . . ?
C27 C28 C23 121.0(3) . . ?
C27 C28 H28 119.5 . . ?
C23 C28 H28 119.5 . . ?
C30 C29 C26 132.4(4) . . ?
C30 C29 H29 113.8 . . ?
C26 C29 H29 113.8 . . ?
C29 C30 C32 126.4(3) . . ?
C29 C30 C31 118.3(4) . . ?
C32 C30 C31 115.3(3) . . ?
O2 C31 O1 123.9(4) . . ?
O2 C31 C30 123.2(4) . . ?
O1 C31 C30 113.0(3) . . ?
N33 C32 C30 113.2(3) . . ?
N33 C32 H32A 108.9 . . ?
C30 C32 H32A 108.9 . . ?
N33 C32 H32B 108.9 . . ?
C30 C32 H32B 108.9 . . ?
H32A C32 H32B 107.8 . . ?
C34 N33 C32 111.2(3) . . ?
C34 N33 C38 115.2(3) . . ?
C32 N33 C38 110.4(3) . . ?
N33 C34 C35 118.9(3) . . ?
N33 C34 H34A 107.6 . . ?
C35 C34 H34A 107.6 . . ?
N33 C34 H34B 107.6 . . ?
C35 C34 H34B 107.6 . . ?
H34A C34 H34B 107.0 . . ?
C36 C35 C34 111.1(3) . . ?
C36 C35 H35A 109.4 . . ?
C34 C35 H35A 109.4 . . ?
C36 C35 H35B 109.4 . . ?
C34 C35 H35B 109.4 . . ?
H35A C35 H35B 108.0 . . ?
C35 C36 C37 112.7(3) . . ?
C35 C36 H36A 109.1 . . ?
C37 C36 H36A 109.1 . . ?
C35 C36 H36B 109.1 . . ?
C37 C36 H36B 109.1 . . ?
H36A C36 H36B 107.8 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
N33 C38 C39 115.3(3) . . ?
N33 C38 H38A 108.4 . . ?
C39 C38 H38A 108.4 . . ?
N33 C38 H38B 108.4 . . ?
C39 C38 H38B 108.4 . . ?
H38A C38 H38B 107.5 . . ?
C40 C39 C41 114.3(4) . . ?
C40 C39 C38 126.5(3) . . ?
C41 C39 C38 119.0(3) . . ?
C39 C40 C1 132.9(4) . . ?
C39 C40 H40 113.5 . . ?
C1 C40 H40 113.5 . . ?
O3 C41 O4 123.3(4) . . ?
O3 C41 C39 124.4(4) . . ?
O4 C41 C39 112.4(4) . . ?
C8 N90 N9 112.0(3) . . ?
C8 N90 C11 127.8(4) . . ?
N9 N90 C11 120.0(3) . . ?
C22 N91 N19 111.8(3) . . ?
C22 N91 C18 128.2(3) . . ?
N19 N91 C18 120.0(3) . . ?
C31 O1 C31B 116.5(3) . . ?
C41 O4 C42 115.3(3) . . ?
O4 C42 H42A 109.5 . . ?
O4 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
O4 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
O1 C31B H31A 109.5 . . ?
O1 C31B H31B 109.5 . . ?
H31A C31B H31B 109.5 . . ?
O1 C31B H31C 109.5 . . ?
H31A C31B H31C 109.5 . . ?
H31B C31B H31C 109.5 . . ?
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 1.387(5) . ?
C1 C6 1.398(4) . ?
C1 C40 1.464(4) . ?
C2 C3 1.386(4) . ?
C2 H2 0.9300 . ?
C3 C4 1.382(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.384(5) . ?
C4 C7 1.469(5) . ?
C5 C6 1.382(5) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 N10 1.362(4) . ?
C7 C8 1.369(5) . ?
C8 N90 1.344(4) . ?
C8 H8 0.9300 . ?
N9 N10 1.330(4) . ?
N9 N90 1.336(4) . ?
C11 N90 1.461(4) . ?
C11 C12 1.511(4) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 O13 1.417(4) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
O13 C14 1.398(4) . ?
C14 C15 1.484(5) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 O16 1.426(4) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
O16 C17 1.394(4) . ?
C17 C18 1.509(5) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 N91 1.462(4) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
N19 N20 1.321(3) . ?
N19 N91 1.333(4) . ?
N20 C21 1.347(4) . ?
C21 C22 1.384(4) . ?
C21 C23 1.468(4) . ?
C22 N91 1.344(4) . ?
C22 H22 0.9300 . ?
C23 C28 1.389(4) . ?
C23 C24 1.393(4) . ?
C24 C25 1.382(4) . ?
C24 H24 0.9300 . ?
C25 C26 1.397(4) . ?
C25 H25 0.9300 . ?
C26 C27 1.397(4) . ?
C26 C29 1.469(4) . ?
C27 C28 1.375(4) . ?
C27 H27 0.9300 . ?
C28 H28 0.9300 . ?
C29 C30 1.340(4) . ?
C29 H29 0.9300 . ?
C30 C32 1.504(4) . ?
C30 C31 1.506(5) . ?
C31 O2 1.196(4) . ?
C31 O1 1.327(4) . ?
C32 N33 1.471(4) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
N33 C34 1.455(4) . ?
N33 C38 1.479(4) . ?
C34 C35 1.536(4) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C35 C36 1.532(4) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C36 C37 1.529(5) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C38 C39 1.516(5) . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C39 C40 1.343(4) . ?
C39 C41 1.508(5) . ?
C40 H40 0.9300 . ?
C41 O3 1.190(5) . ?
C41 O4 1.336(4) . ?
O1 C31B 1.459(4) . ?
O4 C42 1.462(4) . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C31B H31A 0.9600 . ?
C31B H31B 0.9600 . ?
C31B H31C 0.9600 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C1 C2 C3 -0.7(6) . . . . ?
C40 C1 C2 C3 179.2(3) . . . . ?
C1 C2 C3 C4 0.1(6) . . . . ?
C2 C3 C4 C5 0.2(6) . . . . ?
C2 C3 C4 C7 -177.4(3) . . . . ?
C3 C4 C5 C6 0.2(6) . . . . ?
C7 C4 C5 C6 177.8(3) . . . . ?
C4 C5 C6 C1 -0.9(6) . . . . ?
C2 C1 C6 C5 1.1(6) . . . . ?
C40 C1 C6 C5 -178.8(3) . . . . ?
C5 C4 C7 N10 23.8(5) . . . . ?
C3 C4 C7 N10 -158.7(4) . . . . ?
C5 C4 C7 C8 -152.6(4) . . . . ?
C3 C4 C7 C8 24.9(6) . . . . ?
N10 C7 C8 N90 1.2(4) . . . . ?
C4 C7 C8 N90 177.9(3) . . . . ?
N90 N9 N10 C7 0.7(4) . . . . ?
C8 C7 N10 N9 -1.2(4) . . . . ?
C4 C7 N10 N9 -178.3(3) . . . . ?
N90 C11 C12 O13 -61.0(5) . . . . ?
C11 C12 O13 C14 -178.8(3) . . . . ?
C12 O13 C14 C15 -173.5(4) . . . . ?
O13 C14 C15 O16 -48.5(5) . . . . ?
C14 C15 O16 C17 -62.3(5) . . . . ?
C15 O16 C17 C18 175.3(3) . . . . ?
O16 C17 C18 N91 -62.7(4) . . . . ?
N91 N19 N20 C21 0.2(5) . . . . ?
N19 N20 C21 C22 -0.7(5) . . . . ?
N19 N20 C21 C23 -179.1(3) . . . . ?
N20 C21 C22 N91 0.8(4) . . . . ?
C23 C21 C22 N91 179.0(4) . . . . ?
N20 C21 C23 C28 -4.7(6) . . . . ?
C22 C21 C23 C28 177.2(4) . . . . ?
N20 C21 C23 C24 175.5(4) . . . . ?
C22 C21 C23 C24 -2.5(7) . . . . ?
C28 C23 C24 C25 2.9(6) . . . . ?
C21 C23 C24 C25 -177.3(3) . . . . ?
C23 C24 C25 C26 -1.8(6) . . . . ?
C24 C25 C26 C27 -0.4(6) . . . . ?
C24 C25 C26 C29 175.9(4) . . . . ?
C25 C26 C27 C28 1.5(6) . . . . ?
C29 C26 C27 C28 -175.1(4) . . . . ?
C26 C27 C28 C23 -0.4(6) . . . . ?
C24 C23 C28 C27 -1.8(6) . . . . ?
C21 C23 C28 C27 178.5(4) . . . . ?
C25 C26 C29 C30 8.7(7) . . . . ?
C27 C26 C29 C30 -175.0(4) . . . . ?
C26 C29 C30 C32 2.9(7) . . . . ?
C26 C29 C30 C31 -179.2(4) . . . . ?
C29 C30 C31 O2 -167.5(4) . . . . ?
C32 C30 C31 O2 10.6(6) . . . . ?
C29 C30 C31 O1 12.5(5) . . . . ?
C32 C30 C31 O1 -169.4(4) . . . . ?
C29 C30 C32 N33 -77.2(5) . . . . ?
C31 C30 C32 N33 104.8(4) . . . . ?
C30 C32 N33 C34 165.7(3) . . . . ?
C30 C32 N33 C38 -65.1(4) . . . . ?
C32 N33 C34 C35 56.8(4) . . . . ?
C38 N33 C34 C35 -69.9(4) . . . . ?
N33 C34 C35 C36 172.0(3) . . . . ?
C34 C35 C36 C37 -73.6(4) . . . . ?
C34 N33 C38 C39 -49.1(4) . . . . ?
C32 N33 C38 C39 -176.1(3) . . . . ?
N33 C38 C39 C40 -71.0(5) . . . . ?
N33 C38 C39 C41 114.3(4) . . . . ?
C41 C39 C40 C1 177.6(4) . . . . ?
C38 C39 C40 C1 2.6(7) . . . . ?
C2 C1 C40 C39 7.2(7) . . . . ?
C6 C1 C40 C39 -172.9(4) . . . . ?
C40 C39 C41 O3 -6.2(6) . . . . ?
C38 C39 C41 O3 169.1(4) . . . . ?
C40 C39 C41 O4 174.1(3) . . . . ?
C38 C39 C41 O4 -10.5(5) . . . . ?
C7 C8 N90 N9 -0.7(4) . . . . ?
C7 C8 N90 C11 -176.6(3) . . . . ?
N10 N9 N90 C8 0.0(4) . . . . ?
N10 N9 N90 C11 176.2(3) . . . . ?
C12 C11 N90 C8 112.6(4) . . . . ?
C12 C11 N90 N9 -62.9(5) . . . . ?
C21 C22 N91 N19 -0.7(4) . . . . ?
C21 C22 N91 C18 -178.1(4) . . . . ?
N20 N19 N91 C22 0.3(5) . . . . ?
N20 N19 N91 C18 177.9(3) . . . . ?
C17 C18 N91 C22 114.1(4) . . . . ?
C17 C18 N91 N19 -63.1(5) . . . . ?
O2 C31 O1 C31B 1.0(7) . . . . ?
C30 C31 O1 C31B -179.0(3) . . . . ?
O3 C41 O4 C42 -2.0(6) . . . . ?
C39 C41 O4 C42 177.6(3) . . . . ?
