#------------------------------------------------------------------------------
#$Date: 2025-10-06 13:28:16 +0300 (Mon, 06 Oct 2025) $
#$Revision: 302760 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/16/07/7160705.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_7160705
loop_
_publ_author_name
'Strunin, Daniil'
'Pak, Alexandra'
'Khakina, Ekaterina'
'Solov'eva, Svetlana'
'Nelyubina, Yulia'
'Nikovskiy, Igor'
_publ_section_title
;
 Unlocking iminodioxocines and amine-bis(phenols) via sterically
 guided ammonia condensation: a shortcut to tunable ONO pincer ligands.
;
_journal_issue                   36
_journal_name_full               'Organic & biomolecular chemistry'
_journal_page_first              8332
_journal_page_last               8340
_journal_paper_doi               10.1039/d5ob01127b
_journal_volume                  23
_journal_year                    2025
_chemical_formula_moiety         'C38 H63 N O2'
_chemical_formula_sum            'C38 H63 N O2'
_chemical_formula_weight         565.89
_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   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2025-06-19
_audit_creation_method
;
Olex2 1.5
(compiled 2025.04.05 svn.rf049d14d for OlexSys, GUI svn.r7217)
;
_audit_update_record
;
2025-06-19 deposited with the CCDC.	2025-08-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.845(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.6175(10)
_cell_length_b                   18.7821(17)
_cell_length_c                   18.3618(17)
_cell_measurement_reflns_used    6118
_cell_measurement_temperature    120
_cell_measurement_theta_max      28.50
_cell_measurement_theta_min      2.17
_cell_volume                     3642.7(6)
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_temperature      120.00
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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_reflns_av_R_equivalents  0.0662
_diffrn_reflns_av_unetI/netI     0.0507
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            41576
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.998
_diffrn_reflns_theta_min         1.928
_exptl_absorpt_coefficient_mu    0.062
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6379
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.1274 before and 0.0564 after correction.
The Ratio of minimum to maximum transmission is 0.8554.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.032
_exptl_crystal_description       cube
_exptl_crystal_F_000             1256
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.6
_exptl_crystal_size_min          0.6
_refine_diff_density_max         0.380
_refine_diff_density_min         -0.239
_refine_diff_density_rms         0.041
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     456
_refine_ls_number_reflns         8792
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.0958
_refine_ls_R_factor_gt           0.0548
_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)+(0.0526P)²+1.5656P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1213
_refine_ls_wR_factor_ref         0.1461
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5697
_reflns_number_total             8792
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5ob01127b2.cif
_cod_data_source_block           4b
_cod_depositor_comments
'Adding full bibliography for 7160703--7160705.cif.'
_cod_database_code               7160705
_shelxl_version_number           2014/6
_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.
;
_shelx_estimated_absorpt_t_max   0.964
_shelx_estimated_absorpt_t_min   0.964
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups, All O(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Sof(C13')=Sof(H13D)=Sof(H13E)=Sof(H13F)=Sof(C14')=Sof(H14D)=Sof(H14E)=
 Sof(H14F)=Sof(C15')=Sof(H15D)=Sof(H15E)=Sof(H15F)=1-FVAR(1)
 Sof(C13)=Sof(H13A)=Sof(H13B)=Sof(H13C)=Sof(C14)=Sof(H14A)=Sof(H14B)=Sof(H14C)=
 Sof(C15)=Sof(H15A)=Sof(H15B)=Sof(H15C)=FVAR(1)
 Sof(C28')=Sof(H28D)=Sof(H28E)=Sof(H28F)=Sof(C29')=Sof(H29D)=Sof(H29E)=
 Sof(H29F)=Sof(C30)=Sof(H30D)=Sof(H30E)=Sof(H30F)=1-FVAR(2)
 Sof(C28)=Sof(H28A)=Sof(H28B)=Sof(H28C)=Sof(C29)=Sof(H29A)=Sof(H29B)=Sof(H29C)=
 Sof(C30')=Sof(H30A)=Sof(H30B)=Sof(H30C)=FVAR(2)
 Sof(H7)=Sof(O1)=Sof(H1B)=1-FVAR(3)
 Sof(H3)=Sof(O1')=Sof(H1')=FVAR(3)
3.a Riding coordinates:
 N1(H1A), O2(H2), O1(H1B), O1'(H1')
3.b Ternary CH refined with riding coordinates:
 C1(H1), C16(H16)
3.c Secondary CH2 refined with riding coordinates:
 C31(H31A,H31B), C32(H32A,H32B), C33(H33A,H33B), C35(H35A,H35B), C36(H36A,
 H36B), C37(H37A,H37B)
3.d Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C7(H7), C20(H20), C22(H22)
3.e Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C11(H11A,H11B,H11C), C24(H24A,H24B,
 H24C), C25(H25A,H25B,H25C), C26(H26A,H26B,H26C), C34(H34A,H34B,H34C), C38(H38A,
 H38B,H38C), C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C15(H15A,H15B,H15C),
 C28(H28A,H28B,H28C), C29(H29A,H29B,H29C), C30'(H30A,H30B,H30C), C13'(H13D,H13E,
 H13F), C14'(H14D,H14E,H14F), C15'(H15D,H15E,H15F), C28'(H28D,H28E,H28F),
 C29'(H29D,H29E,H29F), C30(H30D,H30E,H30F)
;
_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 0.27187(15) 0.61559(8) 0.44102(9) 0.0231(3) Uani 1 1 d . . . . .
H1 H 0.2775 0.6489 0.4837 0.028 Uiso 1 1 calc R U . . .
N1 N 0.39791(13) 0.58220(7) 0.43989(7) 0.0252(3) Uani 1 1 d . . . . .
H1A H 0.3891 0.5472 0.4067 0.030 Uiso 1 1 d R U . . .
C2 C 0.23075(15) 0.65953(8) 0.37287(8) 0.0230(3) Uani 1 1 d . . . . .
O2 O 0.50876(11) 0.58710(6) 0.57513(6) 0.0290(3) Uani 1 1 d . . . . .
H2 H 0.4723 0.5627 0.5316 0.035 Uiso 1 1 d R U . . .
C3 C 0.19542(16) 0.73039(9) 0.37770(9) 0.0249(4) Uani 1 1 d . . . . .
H3 H 0.2019 0.7526 0.4244 0.030 Uiso 0.369(3) 1 calc R U P A 2
C4 C 0.15044(15) 0.77014(8) 0.31588(9) 0.0239(3) Uani 1 1 d . . . . .
C5 C 0.14807(16) 0.73613(9) 0.24841(9) 0.0250(4) Uani 1 1 d . . . . .
H5 H 0.1186 0.7622 0.2057 0.030 Uiso 1 1 calc R U . . .
C6 C 0.18673(16) 0.66556(9) 0.23985(9) 0.0239(3) Uani 1 1 d . . . . .
C7 C 0.22596(15) 0.62803(9) 0.30353(9) 0.0235(3) Uani 1 1 d . . . . .
H7 H 0.2502 0.5796 0.2998 0.028 Uiso 0.631(3) 1 calc R U P A 1
C8 C 0.10249(17) 0.84685(9) 0.32333(9) 0.0290(4) Uani 1 1 d . . . . .
C9 C 0.2060(2) 0.89495(10) 0.36208(11) 0.0391(5) Uani 1 1 d . . . . .
H9A H 0.2291 0.8774 0.4119 0.059 Uiso 1 1 calc R U . . .
H9B H 0.1740 0.9438 0.3642 0.059 Uiso 1 1 calc R U . . .
H9C H 0.2807 0.8943 0.3348 0.059 Uiso 1 1 calc R U . . .
C10 C -0.0131(2) 0.84566(11) 0.36757(11) 0.0415(5) Uani 1 1 d . . . . .
H10A H -0.0796 0.8159 0.3423 0.062 Uiso 1 1 calc R U . . .
H10B H -0.0451 0.8942 0.3721 0.062 Uiso 1 1 calc R U . . .
H10C H 0.0117 0.8261 0.4164 0.062 Uiso 1 1 calc R U . . .
C11 C 0.06165(19) 0.88044(10) 0.24871(10) 0.0369(4) Uani 1 1 d . . . . .
H11A H 0.1338 0.8814 0.2194 0.055 Uiso 1 1 calc R U . . .
H11B H 0.0321 0.9292 0.2557 0.055 Uiso 1 1 calc R U . . .
H11C H -0.0071 0.8523 0.2233 0.055 Uiso 1 1 calc R U . . .
C12 C 0.18669(18) 0.63184(10) 0.16345(9) 0.0315(4) Uani 1 1 d . . . . .
C16 C 0.49818(15) 0.63292(9) 0.42433(9) 0.0243(4) Uani 1 1 d . . . . .
H16 H 0.4650 0.6629 0.3816 0.029 Uiso 1 1 calc R U . . .
C17 C 0.53056(15) 0.68194(8) 0.48958(8) 0.0215(3) Uani 1 1 d . . . . .
C18 C 0.53981(15) 0.65639(8) 0.56179(8) 0.0212(3) Uani 1 1 d . . . . .
C19 C 0.58127(15) 0.70128(8) 0.62088(8) 0.0214(3) Uani 1 1 d . . . . .
C20 C 0.61274(15) 0.77103(9) 0.60416(9) 0.0229(3) Uani 1 1 d . . . . .
H20 H 0.6424 0.8016 0.6434 0.028 Uiso 1 1 calc R U . . .
C21 C 0.60323(15) 0.79877(9) 0.53307(9) 0.0226(3) Uani 1 1 d . . . . .
C22 C 0.56090(15) 0.75265(9) 0.47663(8) 0.0227(3) Uani 1 1 d . . . . .
H22 H 0.5524 0.7699 0.4277 0.027 Uiso 1 1 calc R U . . .
C23 C 0.59050(17) 0.67459(9) 0.70055(9) 0.0265(4) Uani 1 1 d . . . . .
C24 C 0.45821(18) 0.65401(11) 0.72061(10) 0.0377(5) Uani 1 1 d . . . . .
H24A H 0.4039 0.6963 0.7182 0.057 Uiso 1 1 calc R U . . .
H24B H 0.4652 0.6345 0.7703 0.057 Uiso 1 1 calc R U . . .
H24C H 0.4212 0.6181 0.6860 0.057 Uiso 1 1 calc R U . . .
C25 C 0.67954(18) 0.60983(10) 0.71054(10) 0.0322(4) Uani 1 1 d . . . . .
H25A H 0.6456 0.5710 0.6788 0.048 Uiso 1 1 calc R U . . .
H25B H 0.6861 0.5942 0.7617 0.048 Uiso 1 1 calc R U . . .
H25C H 0.7636 0.6231 0.6975 0.048 Uiso 1 1 calc R U . . .
C26 C 0.6440(2) 0.73183(10) 0.75488(10) 0.0415(5) Uani 1 1 d . . . . .
H26A H 0.7282 0.7462 0.7429 0.062 Uiso 1 1 calc R U . . .
H26B H 0.6503 0.7125 0.8047 0.062 Uiso 1 1 calc R U . . .
H26C H 0.5876 0.7733 0.7517 0.062 Uiso 1 1 calc R U . . .
C27 C 0.64229(17) 0.87573(9) 0.51783(10) 0.0297(4) Uani 1 1 d . . . . .
C31 C 0.17271(17) 0.55872(9) 0.45456(10) 0.0295(4) Uani 1 1 d . . . . .
H31A H 0.1641 0.5254 0.4125 0.035 Uiso 1 1 calc R U . . .
H31B H 0.2033 0.5311 0.4988 0.035 Uiso 1 1 calc R U . . .
C32 C 0.04247(16) 0.58971(9) 0.46489(9) 0.0284(4) Uani 1 1 d . . . . .
H32A H 0.0188 0.6238 0.4247 0.034 Uiso 1 1 calc R U . . .
H32B H -0.0204 0.5506 0.4605 0.034 Uiso 1 1 calc R U . . .
C33 C 0.03425(18) 0.62745(11) 0.53752(10) 0.0384(5) Uani 1 1 d . . . . .
H33A H 0.0525 0.5928 0.5778 0.046 Uiso 1 1 calc R U . . .
H33B H 0.0999 0.6650 0.5434 0.046 Uiso 1 1 calc R U . . .
C34 C -0.09456(19) 0.66101(12) 0.54383(12) 0.0452(5) Uani 1 1 d . . . . .
H34A H -0.1142 0.6947 0.5035 0.068 Uiso 1 1 calc R U . . .
H34B H -0.0931 0.6863 0.5906 0.068 Uiso 1 1 calc R U . . .
H34C H -0.1594 0.6237 0.5414 0.068 Uiso 1 1 calc R U . . .
C35 C 0.61620(17) 0.59379(9) 0.40400(9) 0.0292(4) Uani 1 1 d . . . . .
H35A H 0.6866 0.6284 0.4044 0.035 Uiso 1 1 calc R U . . .
H35B H 0.6406 0.5576 0.4420 0.035 Uiso 1 1 calc R U . . .
C36 C 0.59988(18) 0.55714(10) 0.32955(10) 0.0324(4) Uani 1 1 d . . . . .
H36A H 0.5649 0.5918 0.2922 0.039 Uiso 1 1 calc R U . . .
H36B H 0.5380 0.5179 0.3311 0.039 Uiso 1 1 calc R U . . .
C37 C 0.7238(2) 0.52709(10) 0.30675(11) 0.0392(5) Uani 1 1 d . . . . .
H37A H 0.7642 0.4976 0.3473 0.047 Uiso 1 1 calc R U . . .
H37B H 0.7041 0.4955 0.2639 0.047 Uiso 1 1 calc R U . . .
C38 C 0.8184(2) 0.58338(12) 0.28726(11) 0.0429(5) Uani 1 1 d . . . . .
H38A H 0.7818 0.6109 0.2449 0.064 Uiso 1 1 calc R U . . .
H38B H 0.8963 0.5601 0.2753 0.064 Uiso 1 1 calc R U . . .
H38C H 0.8380 0.6154 0.3290 0.064 Uiso 1 1 calc R U . . .
O1 O 0.2069(2) 0.76507(10) 0.44567(10) 0.0342(6) Uani 0.631(3) 1 d . . P A 1
H1B H 0.2775 0.7500 0.4780 0.041 Uiso 0.631(3) 1 d R U P . .
C13 C 0.3270(3) 0.6057(2) 0.15332(19) 0.0454(10) Uani 0.589(3) 1 d . . P B 1
H13A H 0.3556 0.5725 0.1927 0.068 Uiso 0.589(3) 1 calc R U P B 1
H13B H 0.3839 0.6469 0.1551 0.068 Uiso 0.589(3) 1 calc R U P B 1
H13C H 0.3274 0.5818 0.1059 0.068 Uiso 0.589(3) 1 calc R U P B 1
C14 C 0.1480(4) 0.68059(19) 0.10217(17) 0.0481(11) Uani 0.589(3) 1 d . . P B 1
H14A H 0.1523 0.6556 0.0556 0.072 Uiso 0.589(3) 1 calc R U P B 1
H14B H 0.2049 0.7218 0.1045 0.072 Uiso 0.589(3) 1 calc R U P B 1
H14C H 0.0610 0.6968 0.1057 0.072 Uiso 0.589(3) 1 calc R U P B 1
C15 C 0.1013(4) 0.56382(18) 0.15611(18) 0.0392(9) Uani 0.589(3) 1 d . . P B 1
H15A H 0.1040 0.5431 0.1073 0.059 Uiso 0.589(3) 1 calc R U P B 1
H15B H 0.0139 0.5768 0.1630 0.059 Uiso 0.589(3) 1 calc R U P B 1
H15C H 0.1325 0.5290 0.1934 0.059 Uiso 0.589(3) 1 calc R U P B 1
C28 C 0.5760(5) 0.92834(19) 0.5689(2) 0.0375(10) Uani 0.519(3) 1 d . . P C 1
H28A H 0.5946 0.9136 0.6200 0.056 Uiso 0.519(3) 1 calc R U P C 1
H28B H 0.4842 0.9275 0.5555 0.056 Uiso 0.519(3) 1 calc R U P C 1
H28C H 0.6078 0.9767 0.5628 0.056 Uiso 0.519(3) 1 calc R U P C 1
C29 C 0.6264(4) 0.89890(19) 0.44276(19) 0.0360(10) Uani 0.519(3) 1 d . . P C 1
H29A H 0.5372 0.8947 0.4236 0.054 Uiso 0.519(3) 1 calc R U P C 1
H29B H 0.6781 0.8691 0.4136 0.054 Uiso 0.519(3) 1 calc R U P C 1
H29C H 0.6532 0.9487 0.4399 0.054 Uiso 0.519(3) 1 calc R U P C 1
C30' C 0.7920(4) 0.8837(2) 0.5482(2) 0.0372(10) Uani 0.519(3) 1 d . . P C 1
H30A H 0.8195 0.9328 0.5410 0.056 Uiso 0.519(3) 1 calc R U P C 1
H30B H 0.8425 0.8511 0.5214 0.056 Uiso 0.519(3) 1 calc R U P C 1
H30C H 0.8035 0.8721 0.6005 0.056 Uiso 0.519(3) 1 calc R U P C 1
O1' O 0.2562(3) 0.55553(16) 0.30326(17) 0.0314(10) Uani 0.369(3) 1 d . . P A 2
H1' H 0.2893 0.5463 0.2584 0.038 Uiso 0.369(3) 1 d R U P A 2
C13' C 0.2730(5) 0.6787(3) 0.1193(2) 0.0396(13) Uani 0.411(3) 1 d . . P B 2
H13D H 0.3591 0.6794 0.1442 0.059 Uiso 0.411(3) 1 calc R U P B 2
H13E H 0.2396 0.7274 0.1157 0.059 Uiso 0.411(3) 1 calc R U P B 2
H13F H 0.2746 0.6589 0.0700 0.059 Uiso 0.411(3) 1 calc R U P B 2
C14' C 0.0469(5) 0.6402(3) 0.1235(3) 0.0451(14) Uani 0.411(3) 1 d . . P B 2
H14D H 0.0435 0.6203 0.0740 0.068 Uiso 0.411(3) 1 calc R U P B 2
H14E H 0.0242 0.6908 0.1205 0.068 Uiso 0.411(3) 1 calc R U P B 2
H14F H -0.0129 0.6147 0.1514 0.068 Uiso 0.411(3) 1 calc R U P B 2
C15' C 0.2231(6) 0.5580(3) 0.1640(2) 0.0436(14) Uani 0.411(3) 1 d . . P B 2
H15D H 0.2128 0.5394 0.1139 0.065 Uiso 0.411(3) 1 calc R U P B 2
H15E H 0.1693 0.5309 0.1943 0.065 Uiso 0.411(3) 1 calc R U P B 2
H15F H 0.3118 0.5535 0.1841 0.065 Uiso 0.411(3) 1 calc R U P B 2
C28' C 0.6653(4) 0.92042(19) 0.5802(2) 0.0278(9) Uani 0.481(3) 1 d . . P C 2
H28D H 0.6863 0.9685 0.5645 0.042 Uiso 0.481(3) 1 calc R U P C 2
H28E H 0.7361 0.9013 0.6127 0.042 Uiso 0.481(3) 1 calc R U P C 2
H28F H 0.5893 0.9223 0.6063 0.042 Uiso 0.481(3) 1 calc R U P C 2
C29' C 0.5264(4) 0.90916(19) 0.4625(2) 0.0296(9) Uani 0.481(3) 1 d . . P C 2
H29D H 0.4491 0.9107 0.4875 0.044 Uiso 0.481(3) 1 calc R U P C 2
H29E H 0.5122 0.8793 0.4187 0.044 Uiso 0.481(3) 1 calc R U P C 2
H29F H 0.5487 0.9575 0.4484 0.044 Uiso 0.481(3) 1 calc R U P C 2
C30 C 0.7538(4) 0.8719(2) 0.4703(2) 0.0352(10) Uani 0.481(3) 1 d . . P C 2
H30D H 0.7755 0.9200 0.4552 0.053 Uiso 0.481(3) 1 calc R U P C 2
H30E H 0.7294 0.8429 0.4268 0.053 Uiso 0.481(3) 1 calc R U P C 2
H30F H 0.8272 0.8503 0.4986 0.053 Uiso 0.481(3) 1 calc R U P C 2
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 H1 107.1 . . ?
N1 C1 C2 113.66(13) . . ?
N1 C1 C31 110.05(13) . . ?
C2 C1 H1 107.1 . . ?
C2 C1 C31 111.40(13) . . ?
C31 C1 H1 107.1 . . ?
C1 N1 H1A 106.8 . . ?
C16 N1 C1 113.56(12) . . ?
C16 N1 H1A 111.7 . . ?
C3 C2 C1 121.53(14) . . ?
C3 C2 C7 118.57(14) . . ?
C7 C2 C1 119.89(14) . . ?
C18 O2 H2 112.7 . . ?
C2 C3 H3 119.0 . . ?
C2 C3 C4 122.09(15) . . ?
C2 C3 O1 120.18(15) . . ?
C4 C3 H3 119.0 . . ?
C4 C3 O1 117.71(15) . . ?
C3 C4 C8 121.03(14) . . ?
C5 C4 C3 116.75(15) . . ?
C5 C4 C8 122.19(14) . . ?
C4 C5 H5 118.1 . . ?
C4 C5 C6 123.72(15) . . ?
C6 C5 H5 118.1 . . ?
C5 C6 C12 121.24(14) . . ?
C7 C6 C5 116.80(14) . . ?
C7 C6 C12 121.96(15) . . ?
C2 C7 H7 119.0 . . ?
C6 C7 C2 121.99(15) . . ?
C6 C7 H7 119.0 . . ?
C6 C7 O1' 122.61(19) . . ?
O1' C7 C2 115.30(18) . . ?
C4 C8 C9 111.32(15) . . ?
C4 C8 C10 108.79(14) . . ?
C9 C8 C10 109.54(16) . . ?
C11 C8 C4 111.87(14) . . ?
C11 C8 C9 107.20(15) . . ?
C11 C8 C10 108.05(15) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C6 C12 C13 108.60(17) . . ?
C6 C12 C15 111.16(17) . . ?
C6 C12 C13' 107.3(2) . . ?
C6 C12 C14' 107.0(2) . . ?
C14 C12 C6 114.44(19) . . ?
C14 C12 C13 107.0(2) . . ?
C14 C12 C15 109.1(2) . . ?
C15 C12 C13 106.2(2) . . ?
C13' C12 C14' 105.9(3) . . ?
C15' C12 C6 114.5(2) . . ?
C15' C12 C13' 112.1(3) . . ?
C15' C12 C14' 109.5(3) . . ?
N1 C16 H16 108.1 . . ?
N1 C16 C17 110.32(12) . . ?
N1 C16 C35 111.17(14) . . ?
C17 C16 H16 108.1 . . ?
C17 C16 C35 110.93(13) . . ?
C35 C16 H16 108.1 . . ?
C18 C17 C16 121.67(14) . . ?
C22 C17 C16 118.69(14) . . ?
C22 C17 C18 119.47(14) . . ?
O2 C18 C17 119.89(14) . . ?
O2 C18 C19 119.51(13) . . ?
C17 C18 C19 120.60(14) . . ?
C18 C19 C23 121.42(14) . . ?
C20 C19 C18 117.13(14) . . ?
C20 C19 C23 121.44(14) . . ?
C19 C20 H20 118.0 . . ?
C19 C20 C21 123.99(15) . . ?
C21 C20 H20 118.0 . . ?
C20 C21 C27 121.64(15) . . ?
C22 C21 C20 116.78(15) . . ?
C22 C21 C27 121.54(14) . . ?
C17 C22 H22 119.0 . . ?
C21 C22 C17 122.00(14) . . ?
C21 C22 H22 119.0 . . ?
C24 C23 C19 109.76(14) . . ?
C24 C23 C25 109.74(14) . . ?
C25 C23 C19 110.44(13) . . ?
C26 C23 C19 111.88(14) . . ?
C26 C23 C24 107.87(15) . . ?
C26 C23 C25 107.07(15) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C21 C27 C28 109.63(18) . . ?
C21 C27 C30' 107.14(18) . . ?
C21 C27 C29' 105.89(18) . . ?
C21 C27 C30 107.21(19) . . ?
C28 C27 C30' 102.5(2) . . ?
C29 C27 C21 116.8(2) . . ?
C29 C27 C28 111.4(2) . . ?
C29 C27 C30' 108.3(2) . . ?
C28' C27 C21 115.88(19) . . ?
C28' C27 C29' 109.2(2) . . ?
C28' C27 C30 113.9(3) . . ?
C30 C27 C29' 103.8(2) . . ?
C1 C31 H31A 108.9 . . ?
C1 C31 H31B 108.9 . . ?
H31A C31 H31B 107.7 . . ?
C32 C31 C1 113.46(14) . . ?
C32 C31 H31A 108.9 . . ?
C32 C31 H31B 108.9 . . ?
C31 C32 H32A 108.6 . . ?
C31 C32 H32B 108.6 . . ?
H32A C32 H32B 107.5 . . ?
C33 C32 C31 114.80(15) . . ?
C33 C32 H32A 108.6 . . ?
C33 C32 H32B 108.6 . . ?
C32 C33 H33A 109.0 . . ?
C32 C33 H33B 109.0 . . ?
H33A C33 H33B 107.8 . . ?
C34 C33 C32 113.10(16) . . ?
C34 C33 H33A 109.0 . . ?
C34 C33 H33B 109.0 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C16 C35 H35A 108.6 . . ?
C16 C35 H35B 108.6 . . ?
H35A C35 H35B 107.6 . . ?
C36 C35 C16 114.47(14) . . ?
C36 C35 H35A 108.6 . . ?
C36 C35 H35B 108.6 . . ?
C35 C36 H36A 109.0 . . ?
C35 C36 H36B 109.0 . . ?
C35 C36 C37 112.94(16) . . ?
H36A C36 H36B 107.8 . . ?
C37 C36 H36A 109.0 . . ?
C37 C36 H36B 109.0 . . ?
C36 C37 H37A 108.6 . . ?
C36 C37 H37B 108.6 . . ?
H37A C37 H37B 107.6 . . ?
C38 C37 C36 114.45(16) . . ?
C38 C37 H37A 108.6 . . ?
C38 C37 H37B 108.6 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C3 O1 H1B 114.2 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C30' H30A 109.5 . . ?
C27 C30' H30B 109.5 . . ?
C27 C30' H30C 109.5 . . ?
H30A C30' H30B 109.5 . . ?
H30A C30' H30C 109.5 . . ?
H30B C30' H30C 109.5 . . ?
C7 O1' H1' 106.8 . . ?
C12 C13' H13D 109.5 . . ?
C12 C13' H13E 109.5 . . ?
C12 C13' H13F 109.5 . . ?
H13D C13' H13E 109.5 . . ?
H13D C13' H13F 109.5 . . ?
H13E C13' H13F 109.5 . . ?
C12 C14' H14D 109.5 . . ?
C12 C14' H14E 109.5 . . ?
C12 C14' H14F 109.5 . . ?
H14D C14' H14E 109.5 . . ?
H14D C14' H14F 109.5 . . ?
H14E C14' H14F 109.5 . . ?
C12 C15' H15D 109.5 . . ?
C12 C15' H15E 109.5 . . ?
C12 C15' H15F 109.5 . . ?
H15D C15' H15E 109.5 . . ?
H15D C15' H15F 109.5 . . ?
H15E C15' H15F 109.5 . . ?
C27 C28' H28D 109.5 . . ?
C27 C28' H28E 109.5 . . ?
C27 C28' H28F 109.5 . . ?
H28D C28' H28E 109.5 . . ?
H28D C28' H28F 109.5 . . ?
H28E C28' H28F 109.5 . . ?
C27 C29' H29D 109.5 . . ?
C27 C29' H29E 109.5 . . ?
C27 C29' H29F 109.5 . . ?
H29D C29' H29E 109.5 . . ?
H29D C29' H29F 109.5 . . ?
H29E C29' H29F 109.5 . . ?
C27 C30 H30D 109.5 . . ?
C27 C30 H30E 109.5 . . ?
C27 C30 H30F 109.5 . . ?
H30D C30 H30E 109.5 . . ?
H30D C30 H30F 109.5 . . ?
H30E C30 H30F 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 H1 1.0000 . ?
C1 N1 1.480(2) . ?
C1 C2 1.525(2) . ?
C1 C31 1.538(2) . ?
N1 H1A 0.8943 . ?
N1 C16 1.478(2) . ?
C2 C3 1.388(2) . ?
C2 C7 1.400(2) . ?
O2 H2 0.9670 . ?
O2 C18 1.3708(19) . ?
C3 H3 0.9500 . ?
C3 C4 1.401(2) . ?
C3 O1 1.402(2) . ?
C4 C5 1.392(2) . ?
C4 C8 1.539(2) . ?
C5 H5 0.9500 . ?
C5 C6 1.401(2) . ?
C6 C7 1.392(2) . ?
C6 C12 1.539(2) . ?
C7 H7 0.9500 . ?
C7 O1' 1.399(3) . ?
C8 C9 1.540(3) . ?
C8 C10 1.540(3) . ?
C8 C11 1.531(2) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C13 1.597(4) . ?
C12 C14 1.476(4) . ?
C12 C15 1.564(4) . ?
C12 C13' 1.557(5) . ?
C12 C14' 1.595(5) . ?
C12 C15' 1.439(5) . ?
C16 H16 1.0000 . ?
C16 C17 1.522(2) . ?
C16 C35 1.531(2) . ?
C17 C18 1.404(2) . ?
C17 C22 1.393(2) . ?
C18 C19 1.409(2) . ?
C19 C20 1.394(2) . ?
C19 C23 1.540(2) . ?
C20 H20 0.9500 . ?
C20 C21 1.399(2) . ?
C21 C22 1.390(2) . ?
C21 C27 1.537(2) . ?
C22 H22 0.9500 . ?
C23 C24 1.537(2) . ?
C23 C25 1.540(2) . ?
C23 C26 1.536(2) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.577(4) . ?
C27 C29 1.439(4) . ?
C27 C30' 1.637(4) . ?
C27 C28' 1.420(4) . ?
C27 C29' 1.638(4) . ?
C27 C30 1.542(4) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C32 1.530(2) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C33 1.521(2) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C34 1.521(3) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C36 1.525(2) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 C37 1.529(3) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C38 1.526(3) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
O1 H1B 0.9512 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30' H30A 0.9800 . ?
C30' H30B 0.9800 . ?
C30' H30C 0.9800 . ?
O1' H1' 0.9447 . ?
C13' H13D 0.9800 . ?
C13' H13E 0.9800 . ?
C13' H13F 0.9800 . ?
C14' H14D 0.9800 . ?
C14' H14E 0.9800 . ?
C14' H14F 0.9800 . ?
C15' H15D 0.9800 . ?
C15' H15E 0.9800 . ?
C15' H15F 0.9800 . ?
C28' H28D 0.9800 . ?
C28' H28E 0.9800 . ?
C28' H28F 0.9800 . ?
C29' H29D 0.9800 . ?
C29' H29E 0.9800 . ?
C29' H29F 0.9800 . ?
C30 H30D 0.9800 . ?
C30 H30E 0.9800 . ?
C30 H30F 0.9800 . ?
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
C1 N1 C16 C17 71.41(16) . . . . ?
C1 N1 C16 C35 -165.09(13) . . . . ?
C1 C2 C3 C4 -176.20(15) . . . . ?
C1 C2 C3 O1 5.3(3) . . . . ?
C1 C2 C7 C6 178.75(15) . . . . ?
C1 C2 C7 O1' 2.3(3) . . . . ?
C1 C31 C32 C33 -72.69(19) . . . . ?
N1 C1 C2 C3 -125.02(16) . . . . ?
N1 C1 C2 C7 56.1(2) . . . . ?
N1 C1 C31 C32 173.70(13) . . . . ?
N1 C16 C17 C18 41.0(2) . . . . ?
N1 C16 C17 C22 -143.89(14) . . . . ?
N1 C16 C35 C36 70.33(18) . . . . ?
C2 C1 N1 C16 52.07(18) . . . . ?
C2 C1 C31 C32 -59.29(18) . . . . ?
C2 C3 C4 C5 -2.8(2) . . . . ?
C2 C3 C4 C8 175.35(16) . . . . ?
O2 C18 C19 C20 179.42(14) . . . . ?
O2 C18 C19 C23 -1.0(2) . . . . ?
C3 C2 C7 C6 -0.1(2) . . . . ?
C3 C2 C7 O1' -176.6(2) . . . . ?
C3 C4 C5 C6 0.5(2) . . . . ?
C3 C4 C8 C9 58.5(2) . . . . ?
C3 C4 C8 C10 -62.3(2) . . . . ?
C3 C4 C8 C11 178.39(16) . . . . ?
C4 C5 C6 C7 1.8(2) . . . . ?
C4 C5 C6 C12 -177.61(16) . . . . ?
C5 C4 C8 C9 -123.44(18) . . . . ?
C5 C4 C8 C10 115.76(18) . . . . ?
C5 C4 C8 C11 -3.5(2) . . . . ?
C5 C6 C7 C2 -2.0(2) . . . . ?
C5 C6 C7 O1' 174.2(2) . . . . ?
C5 C6 C12 C13 121.7(2) . . . . ?
C5 C6 C12 C14 2.2(3) . . . . ?
C5 C6 C12 C15 -121.9(2) . . . . ?
C5 C6 C12 C13' 57.7(3) . . . . ?
C5 C6 C12 C14' -55.5(3) . . . . ?
C5 C6 C12 C15' -177.1(3) . . . . ?
C7 C2 C3 C4 2.7(2) . . . . ?
C7 C2 C3 O1 -175.77(17) . . . . ?
C7 C6 C12 C13 -57.7(2) . . . . ?
C7 C6 C12 C14 -177.2(2) . . . . ?
C7 C6 C12 C15 58.7(3) . . . . ?
C7 C6 C12 C13' -121.7(3) . . . . ?
C7 C6 C12 C14' 125.1(3) . . . . ?
C7 C6 C12 C15' 3.5(3) . . . . ?
C8 C4 C5 C6 -177.65(16) . . . . ?
C12 C6 C7 C2 177.43(16) . . . . ?
C12 C6 C7 O1' -6.3(3) . . . . ?
C16 C17 C18 O2 -5.7(2) . . . . ?
C16 C17 C18 C19 174.10(14) . . . . ?
C16 C17 C22 C21 -173.68(14) . . . . ?
C16 C35 C36 C37 172.46(15) . . . . ?
C17 C16 C35 C36 -166.52(14) . . . . ?
C17 C18 C19 C20 -0.3(2) . . . . ?
C17 C18 C19 C23 179.23(14) . . . . ?
C18 C17 C22 C21 1.6(2) . . . . ?
C18 C19 C20 C21 1.2(2) . . . . ?
C18 C19 C23 C24 -63.08(19) . . . . ?
C18 C19 C23 C25 58.0(2) . . . . ?
C18 C19 C23 C26 177.21(15) . . . . ?
C19 C20 C21 C22 -0.7(2) . . . . ?
C19 C20 C21 C27 -178.56(15) . . . . ?
C20 C19 C23 C24 116.48(17) . . . . ?
C20 C19 C23 C25 -122.40(17) . . . . ?
C20 C19 C23 C26 -3.2(2) . . . . ?
C20 C21 C22 C17 -0.7(2) . . . . ?
C20 C21 C27 C28 -51.1(3) . . . . ?
C20 C21 C27 C29 -179.0(2) . . . . ?
C20 C21 C27 C30' 59.4(2) . . . . ?
C20 C21 C27 C28' -11.5(3) . . . . ?
C20 C21 C27 C29' -132.7(2) . . . . ?
C20 C21 C27 C30 117.0(2) . . . . ?
C22 C17 C18 O2 179.25(14) . . . . ?
C22 C17 C18 C19 -1.0(2) . . . . ?
C22 C21 C27 C28 131.1(2) . . . . ?
C22 C21 C27 C29 3.3(3) . . . . ?
C22 C21 C27 C30' -118.3(2) . . . . ?
C22 C21 C27 C28' 170.8(2) . . . . ?
C22 C21 C27 C29' 49.5(2) . . . . ?
C22 C21 C27 C30 -60.8(3) . . . . ?
C23 C19 C20 C21 -178.34(15) . . . . ?
C27 C21 C22 C17 177.13(15) . . . . ?
C31 C1 N1 C16 177.81(13) . . . . ?
C31 C1 C2 C3 109.96(18) . . . . ?
C31 C1 C2 C7 -68.90(19) . . . . ?
C31 C32 C33 C34 176.79(16) . . . . ?
C35 C16 C17 C18 -82.66(18) . . . . ?
C35 C16 C17 C22 92.47(18) . . . . ?
C35 C36 C37 C38 -70.4(2) . . . . ?
O1 C3 C4 C5 175.66(16) . . . . ?
O1 C3 C4 C8 -6.2(3) . . . . ?
