#------------------------------------------------------------------------------
#$Date: 2023-10-25 04:31:49 +0300 (Wed, 25 Oct 2023) $
#$Revision: 287104 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/75/7247576.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_7247576
loop_
_publ_author_name
'Xu, Rong-Yao'
'Liu, Xiu'
'Sun, Guang'
'Zhang, Zhi-Yuan'
'Dong, Ming'
'Zhao, Liya'
'Zhang, Si-Miao'
'Wang, Xi-Yang'
'Zhang, Hong-Xu'
'Yang, Shang-Jie'
'Wang, Xiuguang'
'Li, Bin'
'Li, Jian'
'Li, Chunju'
_publ_section_title
;
 Efficient macrocyclization facilitated by skeleton preorganization
;
_journal_issue                   43
_journal_name_full               'RSC Advances'
_journal_page_first              30269
_journal_page_last               30272
_journal_paper_doi               10.1039/D3RA05671F
_journal_volume                  13
_journal_year                    2023
_chemical_formula_moiety         'C33 H28 N2 O4'
_chemical_formula_sum            'C33 H28 N2 O4'
_chemical_formula_weight         516.57
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2020-11-05
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2023-07-13 deposited with the CCDC.	2023-10-09 downloaded from the CCDC.
;
_cell_angle_alpha                98.152(13)
_cell_angle_beta                 95.551(9)
_cell_angle_gamma                101.380(10)
_cell_formula_units_Z            4
_cell_length_a                   9.126(3)
_cell_length_b                   11.832(3)
_cell_length_c                   25.192(6)
_cell_measurement_reflns_used    1757
_cell_measurement_temperature    170
_cell_measurement_theta_max      20.799
_cell_measurement_theta_min      2.538
_cell_volume                     2617.9(13)
_computing_cell_refinement       'SAINT V8.40A (?, 2016)'
_computing_data_reduction        'SAINT V8.40A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      170.0
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'D8 VENTURE'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1161
_diffrn_reflns_av_unetI/netI     0.1674
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            25859
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.374
_diffrn_reflns_theta_min         2.081
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.087
_exptl_absorpt_correction_T_max  0.9705
_exptl_absorpt_correction_T_min  0.8817
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0867 before and 0.0641 after correction. The Ratio of minimum to maximum transmission is 0.9085. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.311
_exptl_crystal_description       block
_exptl_crystal_F_000             1088
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.628
_refine_diff_density_min         -0.312
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     711
_refine_ls_number_reflns         9425
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.2065
_refine_ls_R_factor_gt           0.0787
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0610P)²+0.2999P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1437
_refine_ls_wR_factor_ref         0.2027
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4121
_reflns_number_total             9425
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3ra05671f2.cif
_cod_data_source_block           115tj3_0m
_cod_original_cell_volume        2617.9(12)
_cod_database_code               7247576
_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.
;
_shelx_estimated_absorpt_t_max   0.997
_shelx_estimated_absorpt_t_min   0.993
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C00E(H00E), C45(H45), C51(H51), C42(H42), C55(H55), C49(H49), C46(H46),
 C9(H9), C3(H3), C39(H39), C7(H7), C10(H10), C24(H24), C015(H015), C36(H36),
 C019(H019), C57(H57), C35(H35), C30(H30), C29(H29), C52(H52), C22(H22),
 C01O(H01O), C31(H31), C54(H54), C16(H16), C32(H32), C21(H21), C13(H13),
 C19(H19), C6(H6), C18(H18)
2.b Idealised Me refined as rotating group:
 C27(H27A,H27B,H27C), C59(H59A,H59B,H59C), C01X(H01A,H01B,H01C), C26(H26A,H26B,
 H26C), C33(H33A,H33B,H33C), C40(H40A,H40B,H40C), C60(H60A,H60B,H60C), C1(H1A,
 H1B,H1C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -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
O1 O 0.7821(3) 1.3344(3) 0.66761(13) 0.0372(9) Uani 1 1 d . . . . .
O7 O -0.0349(4) 0.8295(3) 0.16858(14) 0.0413(9) Uani 1 1 d . . . . .
O8 O -0.5453(3) 0.8150(3) 0.19705(13) 0.0398(9) Uani 1 1 d . . . . .
O3 O -0.1000(3) 0.5373(3) 0.55918(14) 0.0414(9) Uani 1 1 d . . . . .
O2 O 1.2977(3) 1.3145(3) 0.69667(13) 0.0370(9) Uani 1 1 d . . . . .
O5 O 0.3945(3) 0.0412(3) 0.07636(13) 0.0357(9) Uani 1 1 d . . . . .
O4 O -0.6295(3) 0.5289(3) 0.57107(13) 0.0384(9) Uani 1 1 d . . . . .
N4 N 0.3459(4) 0.8779(3) 0.64102(14) 0.0272(10) Uani 1 1 d . . . . .
N2 N 0.1025(5) 0.2151(4) 0.28075(17) 0.0416(12) Uani 1 1 d . . . . .
O6 O 0.9141(4) 0.0279(4) 0.05531(15) 0.0518(11) Uani 1 1 d . . . . .
N1 N 0.1522(4) 0.3743(3) 0.14213(14) 0.0271(10) Uani 1 1 d . . . . .
N3 N 0.3876(5) 0.7194(4) 0.77974(17) 0.0398(11) Uani 1 1 d . . . . .
C38 C 0.8940(5) 1.2725(5) 0.66672(19) 0.0298(12) Uani 1 1 d . . . . .
C00E C 0.3241(5) 0.7046(4) 0.68357(19) 0.0272(11) Uani 1 1 d . . . . .
H00E H 0.288282 0.656219 0.649544 0.033 Uiso 1 1 calc R . . . .
C48 C 0.2168(5) 0.8531(4) 0.60274(18) 0.0253(11) Uani 1 1 d . . . . .
C23 C -0.4392(5) 0.7537(5) 0.18031(18) 0.0300(12) Uani 1 1 d . . . . .
C00H C 0.3642(5) 0.8249(5) 0.68757(18) 0.0282(12) Uani 1 1 d . . . . .
C45 C 0.6224(5) 1.1325(4) 0.57798(19) 0.0331(13) Uani 1 1 d . . . . .
H45 H 0.680961 1.191576 0.562286 0.040 Uiso 1 1 calc R . . . .
C41 C 0.6861(5) 1.0996(4) 0.62530(19) 0.0298(12) Uani 1 1 d . . . . .
C25 C -0.1804(5) 0.7697(5) 0.16677(19) 0.0304(12) Uani 1 1 d . . . . .
C5 C 0.5669(5) 0.2083(5) 0.06474(17) 0.0274(12) Uani 1 1 d . . . . .
C2 C 0.7957(5) 0.0832(5) 0.05919(19) 0.0345(13) Uani 1 1 d . . . . .
C51 C -0.0099(5) 0.8420(4) 0.52074(18) 0.0279(12) Uani 1 1 d . . . . .
H51 H -0.087488 0.835435 0.491776 0.034 Uiso 1 1 calc R . . . .
C42 C 0.6018(5) 1.0145(4) 0.64879(19) 0.0293(12) Uani 1 1 d . . . . .
H42 H 0.643656 0.990508 0.680230 0.035 Uiso 1 1 calc R . . . .
C50 C -0.0381(5) 0.7766(4) 0.56292(18) 0.0248(11) Uani 1 1 d . . . . .
C55 C -0.4592(5) 0.7011(5) 0.56717(19) 0.0342(13) Uani 1 1 d . . . . .
H55 H -0.541057 0.739766 0.567744 0.041 Uiso 1 1 calc R . . . .
C43 C 0.4537(5) 0.9644(4) 0.62554(18) 0.0272(11) Uani 1 1 d . . . . .
C49 C 0.0777(5) 0.7820(4) 0.60367(17) 0.0268(12) Uani 1 1 d . . . . .
H49 H 0.061677 0.737389 0.631907 0.032 Uiso 1 1 calc R . . . .
C34 C 1.1506(5) 1.2532(5) 0.68061(19) 0.0319(13) Uani 1 1 d . . . . .
C46 C 0.4782(5) 1.0815(4) 0.55398(19) 0.0305(12) Uani 1 1 d . . . . .
H46 H 0.437336 1.105177 0.522266 0.037 Uiso 1 1 calc R . . . .
C9 C 0.4342(5) 0.3460(4) 0.02385(19) 0.0328(12) Uani 1 1 d . . . . .
H9 H 0.495536 0.341652 -0.004462 0.039 Uiso 1 1 calc R . . . .
C53 C -0.1921(5) 0.7083(4) 0.56429(17) 0.0257(11) Uani 1 1 d . . . . .
C3 C 0.6528(5) 0.0268(5) 0.06559(18) 0.0334(13) Uani 1 1 d . . . . .
H3 H 0.631887 -0.054260 0.067577 0.040 Uiso 1 1 calc R . . . .
C39 C 1.0444(5) 1.3229(4) 0.68390(18) 0.0313(12) Uani 1 1 d . . . . .
H39 H 1.074777 1.404065 0.697768 0.038 Uiso 1 1 calc R . . . .
C11 C 0.2441(5) 0.4254(4) 0.06526(18) 0.0284(12) Uani 1 1 d . . . . .
C7 C 0.8297(5) 0.2013(5) 0.05668(18) 0.0353(13) Uani 1 1 d . . . . .
H7 H 0.929096 0.239939 0.053279 0.042 Uiso 1 1 calc R . . . .
C10 C 0.3326(5) 0.4185(5) 0.02397(18) 0.0330(13) Uani 1 1 d . . . . .
H10 H 0.323648 0.463260 -0.004181 0.040 Uiso 1 1 calc R . . . .
C15 C 0.0762(5) 0.4583(4) 0.12540(18) 0.0271(11) Uani 1 1 d . . . . .
C24 C -0.2956(5) 0.8211(5) 0.18256(18) 0.0325(12) Uani 1 1 d . . . . .
H24 H -0.276530 0.902870 0.195026 0.039 Uiso 1 1 calc R . . . .
C27 C -0.6962(5) 0.7500(5) 0.1965(2) 0.0471(15) Uani 1 1 d . . . . .
H27A H -0.738371 0.713904 0.159308 0.071 Uiso 1 1 calc GR . . . .
H27B H -0.758463 0.802835 0.210843 0.071 Uiso 1 1 calc GR . . . .
H27C H -0.694613 0.688975 0.218963 0.071 Uiso 1 1 calc GR . . . .
C015 C 0.4281(5) 0.8349(5) 0.7820(2) 0.0400(14) Uani 1 1 d . . . . .
H015 H 0.466080 0.881407 0.816313 0.048 Uiso 1 1 calc R . . . .
C36 C 0.9559(5) 1.0871(5) 0.64659(19) 0.0360(13) Uani 1 1 d . . . . .
H36 H 0.925417 1.005170 0.634576 0.043 Uiso 1 1 calc R . . . .
C37 C 0.8470(5) 1.1526(5) 0.64714(19) 0.0315(12) Uani 1 1 d . . . . .
C28 C 0.1349(5) 0.3227(4) 0.18860(18) 0.0275(12) Uani 1 1 d . . . . .
C019 C 0.4187(5) 0.8917(5) 0.73772(18) 0.0292(12) Uani 1 1 d . . . . .
H019 H 0.448858 0.974374 0.741754 0.035 Uiso 1 1 calc R . . . .
C57 C -0.3658(5) 0.5243(5) 0.56573(18) 0.0316(12) Uani 1 1 d . . . . .
H57 H -0.383226 0.442640 0.566190 0.038 Uiso 1 1 calc R . . . .
C47 C 0.2428(5) 0.9226(4) 0.56271(18) 0.0264(11) Uani 1 1 d . . . . .
C58 C -0.2227(5) 0.5877(4) 0.56297(18) 0.0277(12) Uani 1 1 d . . . . .
C8 C 0.4482(5) 0.2786(4) 0.06489(18) 0.0312(12) Uani 1 1 d . . . . .
C35 C 1.1088(5) 1.1347(5) 0.6628(2) 0.0390(14) Uani 1 1 d . . . . .
H35 H 1.181366 1.087095 0.661503 0.047 Uiso 1 1 calc R . . . .
C12 C 0.2557(5) 0.3550(5) 0.10529(19) 0.0316(12) Uani 1 1 d . . . . .
C4 C 0.5400(5) 0.0897(5) 0.06908(18) 0.0315(12) Uani 1 1 d . . . . .
C30 C -0.0160(6) 0.2216(5) 0.2460(2) 0.0386(14) Uani 1 1 d . . . . .
H30 H -0.113734 0.188654 0.253627 0.046 Uiso 1 1 calc R . . . .
C29 C -0.0064(5) 0.2723(4) 0.20026(19) 0.0347(13) Uani 1 1 d . . . . .
H29 H -0.094785 0.272789 0.177107 0.042 Uiso 1 1 calc R . . . .
C14 C 0.1328(5) 0.4935(4) 0.07890(18) 0.0287(12) Uani 1 1 d . . . . .
C20 C -0.2062(5) 0.6493(4) 0.14770(19) 0.0303(12) Uani 1 1 d . . . . .
C52 C 0.1282(5) 0.9151(4) 0.52086(19) 0.0308(12) Uani 1 1 d . . . . .
H52 H 0.144803 0.959834 0.492691 0.037 Uiso 1 1 calc R . . . .
C22 C -0.4678(5) 0.6350(5) 0.1637(2) 0.0394(14) Uani 1 1 d . . . . .
H22 H -0.565502 0.588402 0.163281 0.047 Uiso 1 1 calc R . . . .
C44 C 0.3925(5) 0.9940(4) 0.57716(18) 0.0266(11) Uani 1 1 d . . . . .
C01O C 0.3376(5) 0.6563(5) 0.7306(2) 0.0353(13) Uani 1 1 d . . . . .
H01O H 0.309606 0.573710 0.727650 0.042 Uiso 1 1 calc R . . . .
C56 C -0.4826(5) 0.5827(5) 0.56780(18) 0.0321(13) Uani 1 1 d . . . . .
C31 C 0.2373(6) 0.2644(5) 0.26849(19) 0.0375(13) Uani 1 1 d . . . . .
H31 H 0.323761 0.262132 0.292231 0.045 Uiso 1 1 calc R . . . .
C54 C -0.3139(5) 0.7630(5) 0.56569(18) 0.0322(12) Uani 1 1 d . . . . .
H54 H -0.297166 0.844782 0.565617 0.039 Uiso 1 1 calc R . . . .
C16 C -0.0332(5) 0.5083(4) 0.14925(19) 0.0322(12) Uani 1 1 d . . . . .
H16 H -0.071398 0.483376 0.180408 0.039 Uiso 1 1 calc R . . . .
C32 C 0.2600(5) 0.3180(4) 0.22401(18) 0.0323(13) Uani 1 1 d . . . . .
H32 H 0.359008 0.351123 0.217563 0.039 Uiso 1 1 calc R . . . .
C21 C -0.3504(5) 0.5841(5) 0.1473(2) 0.0398(14) Uani 1 1 d . . . . .
H21 H -0.370047 0.502003 0.135478 0.048 Uiso 1 1 calc R . . . .
C13 C 0.3562(5) 0.2817(4) 0.10590(18) 0.0290(12) Uani 1 1 d . . . . .
H13 H 0.362340 0.234896 0.133376 0.035 Uiso 1 1 calc R . . . .
C59 C -0.1265(6) 0.4142(5) 0.5409(2) 0.0431(14) Uani 1 1 d . . . . .
H59A H -0.163755 0.372533 0.569529 0.065 Uiso 1 1 calc GR . . . .
H59B H -0.032227 0.392987 0.532038 0.065 Uiso 1 1 calc GR . . . .
H59C H -0.201727 0.392771 0.508684 0.065 Uiso 1 1 calc GR . . . .
C01X C 0.3604(6) -0.0797(5) 0.0801(2) 0.0435(14) Uani 1 1 d . . . . .
H01A H 0.370206 -0.125674 0.045544 0.065 Uiso 1 1 calc GR . . . .
H01B H 0.256889 -0.101697 0.088409 0.065 Uiso 1 1 calc GR . . . .
H01C H 0.430422 -0.095156 0.108802 0.065 Uiso 1 1 calc GR . . . .
C19 C 0.0808(5) 0.5810(5) 0.0567(2) 0.0350(13) Uani 1 1 d . . . . .
H19 H 0.118173 0.606228 0.025470 0.042 Uiso 1 1 calc R . . . .
C17 C -0.0840(5) 0.5944(4) 0.12643(19) 0.0319(12) Uani 1 1 d . . . . .
C6 C 0.7140(5) 0.2617(5) 0.05929(18) 0.0321(12) Uani 1 1 d . . . . .
H6 H 0.735908 0.342764 0.057293 0.039 Uiso 1 1 calc R . . . .
C26 C -0.0010(6) 0.9505(5) 0.1914(2) 0.0547(17) Uani 1 1 d . . . . .
H26A H -0.059054 0.992528 0.169430 0.082 Uiso 1 1 calc GR . . . .
H26B H 0.106958 0.982473 0.192200 0.082 Uiso 1 1 calc GR . . . .
H26C H -0.027438 0.959731 0.228341 0.082 Uiso 1 1 calc GR . . . .
C33 C 1.4135(5) 1.2512(5) 0.6879(2) 0.0466(15) Uani 1 1 d . . . . .
H33A H 1.400324 1.185247 0.707812 0.070 Uiso 1 1 calc GR . . . .
H33B H 1.512173 1.303072 0.700744 0.070 Uiso 1 1 calc GR . . . .
H33C H 1.407704 1.221946 0.649223 0.070 Uiso 1 1 calc GR . . . .
C40 C 0.8236(6) 1.4559(5) 0.6885(2) 0.0503(16) Uani 1 1 d . . . . .
H40A H 0.869664 1.467317 0.726208 0.075 Uiso 1 1 calc GR . . . .
H40B H 0.733771 1.489587 0.686735 0.075 Uiso 1 1 calc GR . . . .
H40C H 0.896110 1.494621 0.667024 0.075 Uiso 1 1 calc GR . . . .
C60 C -0.6590(6) 0.4090(5) 0.5761(2) 0.0482(16) Uani 1 1 d . . . . .
H60A H -0.595742 0.397901 0.607849 0.072 Uiso 1 1 calc GR . . . .
H60B H -0.636337 0.362943 0.543610 0.072 Uiso 1 1 calc GR . . . .
H60C H -0.765463 0.383098 0.580339 0.072 Uiso 1 1 calc GR . . . .
C18 C -0.0262(5) 0.6313(5) 0.0806(2) 0.0382(13) Uani 1 1 d . . . . .
H18 H -0.061367 0.692001 0.065777 0.046 Uiso 1 1 calc R . . . .
C1 C 0.8790(7) -0.0940(6) 0.0408(3) 0.069(2) Uani 1 1 d . . . . .
H1A H 0.806277 -0.116296 0.007873 0.104 Uiso 1 1 calc GR . . . .
H1B H 0.835194 -0.129298 0.070175 0.104 Uiso 1 1 calc GR . . . .
H1C H 0.970949 -0.121838 0.034197 0.104 Uiso 1 1 calc GR . . . .
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
C38 O1 C40 117.7(4) . . ?
C25 O7 C26 117.1(4) . . ?
C23 O8 C27 117.7(4) . . ?
C58 O3 C59 118.1(4) . . ?
C34 O2 C33 116.7(4) . . ?
C4 O5 C01X 117.4(4) . . ?
C56 O4 C60 117.8(4) . . ?
C48 N4 C00H 126.0(4) . . ?
C43 N4 C48 108.3(4) . . ?
C43 N4 C00H 125.7(4) . . ?
C31 N2 C30 115.0(4) . . ?
C2 O6 C1 117.2(4) . . ?
C15 N1 C12 108.0(4) . . ?
C28 N1 C15 126.5(4) . . ?
C28 N1 C12 125.5(4) . . ?
C015 N3 C01O 116.2(4) . . ?
O1 C38 C39 123.3(5) . . ?
O1 C38 C37 115.6(4) . . ?
C39 C38 C37 121.1(5) . . ?
C00H C00E H00E 120.8 . . ?
C00H C00E C01O 118.4(5) . . ?
C01O C00E H00E 120.8 . . ?
C49 C48 N4 129.0(4) . . ?
C49 C48 C47 121.8(4) . . ?
C47 C48 N4 108.9(4) . . ?
O8 C23 C24 114.9(5) . . ?
C22 C23 O8 124.5(4) . . ?
C22 C23 C24 120.6(4) . . ?
C00E C00H N4 120.1(4) . . ?
C019 C00H N4 121.0(5) . . ?
C019 C00H C00E 118.8(4) . . ?
C41 C45 H45 119.0 . . ?
C46 C45 H45 119.0 . . ?
C46 C45 C41 122.0(4) . . ?
C45 C41 C37 119.2(4) . . ?
C42 C41 C45 119.6(4) . . ?
C42 C41 C37 121.1(4) . . ?
O7 C25 C24 123.9(5) . . ?
O7 C25 C20 115.2(4) . . ?
C24 C25 C20 121.0(4) . . ?
C4 C5 C8 123.9(4) . . ?
C6 C5 C8 119.1(5) . . ?
C6 C5 C4 116.9(4) . . ?
O6 C2 C3 123.3(5) . . ?
O6 C2 C7 115.2(5) . . ?
C3 C2 C7 121.6(5) . . ?
C50 C51 H51 119.4 . . ?
C52 C51 H51 119.4 . . ?
C52 C51 C50 121.3(4) . . ?
C41 C42 H42 120.6 . . ?
C41 C42 C43 118.9(4) . . ?
C43 C42 H42 120.6 . . ?
C51 C50 C53 119.7(4) . . ?
C49 C50 C51 119.1(4) . . ?
C49 C50 C53 121.1(4) . . ?
C56 C55 H55 120.6 . . ?
C56 C55 C54 118.8(5) . . ?
C54 C55 H55 120.6 . . ?
N4 C43 C44 108.3(4) . . ?
C42 C43 N4 130.2(4) . . ?
C42 C43 C44 121.3(4) . . ?
C48 C49 C50 119.2(4) . . ?
C48 C49 H49 120.4 . . ?
C50 C49 H49 120.4 . . ?
O2 C34 C39 113.8(5) . . ?
C35 C34 O2 124.7(4) . . ?
C35 C34 C39 121.5(4) . . ?
C45 C46 H46 120.6 . . ?
C45 C46 C44 118.8(4) . . ?
C44 C46 H46 120.6 . . ?
C10 C9 H9 119.5 . . ?
C10 C9 C8 121.0(4) . . ?
C8 C9 H9 119.5 . . ?
C58 C53 C50 122.3(4) . . ?
C54 C53 C50 120.6(5) . . ?
C54 C53 C58 117.1(4) . . ?
C2 C3 H3 120.3 . . ?
C2 C3 C4 119.3(5) . . ?
C4 C3 H3 120.3 . . ?
C38 C39 C34 119.2(5) . . ?
C38 C39 H39 120.4 . . ?
C34 C39 H39 120.4 . . ?
C10 C11 C12 119.0(4) . . ?
C10 C11 C14 134.1(4) . . ?
C12 C11 C14 106.9(4) . . ?
C2 C7 H7 121.0 . . ?
C2 C7 C6 118.0(5) . . ?
C6 C7 H7 121.0 . . ?
C9 C10 H10 120.2 . . ?
C11 C10 C9 119.5(5) . . ?
C11 C10 H10 120.2 . . ?
N1 C15 C14 108.8(4) . . ?
C16 C15 N1 129.6(4) . . ?
C16 C15 C14 121.6(5) . . ?
C23 C24 H24 119.9 . . ?
C25 C24 C23 120.1(5) . . ?
C25 C24 H24 119.9 . . ?
O8 C27 H27A 109.5 . . ?
O8 C27 H27B 109.5 . . ?
O8 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N3 C015 H015 117.7 . . ?
N3 C015 C019 124.6(5) . . ?
C019 C015 H015 117.7 . . ?
C37 C36 H36 118.3 . . ?
C37 C36 C35 123.4(5) . . ?
C35 C36 H36 118.3 . . ?
C38 C37 C41 121.1(4) . . ?
C36 C37 C38 117.3(4) . . ?
C36 C37 C41 121.6(5) . . ?
C29 C28 N1 121.3(4) . . ?
C29 C28 C32 117.8(4) . . ?
C32 C28 N1 120.9(4) . . ?
C00H C019 C015 118.2(5) . . ?
C00H C019 H019 120.9 . . ?
C015 C019 H019 120.9 . . ?
C58 C57 H57 120.8 . . ?
C56 C57 H57 120.8 . . ?
C56 C57 C58 118.5(5) . . ?
C48 C47 C44 107.2(4) . . ?
C52 C47 C48 119.2(4) . . ?
C52 C47 C44 133.6(4) . . ?
O3 C58 C53 114.8(4) . . ?
O3 C58 C57 123.0(5) . . ?
C57 C58 C53 122.2(4) . . ?
C9 C8 C5 118.6(4) . . ?
C13 C8 C5 121.2(4) . . ?
C13 C8 C9 120.1(4) . . ?
C34 C35 C36 117.4(5) . . ?
C34 C35 H35 121.3 . . ?
C36 C35 H35 121.3 . . ?
C11 C12 N1 108.9(4) . . ?
C13 C12 N1 128.7(4) . . ?
C13 C12 C11 122.4(4) . . ?
O5 C4 C5 115.1(4) . . ?
O5 C4 C3 123.4(5) . . ?
C3 C4 C5 121.5(5) . . ?
N2 C30 H30 117.5 . . ?
N2 C30 C29 125.0(5) . . ?
C29 C30 H30 117.5 . . ?
C28 C29 H29 120.7 . . ?
C30 C29 C28 118.6(5) . . ?
C30 C29 H29 120.7 . . ?
C15 C14 C11 107.3(4) . . ?
C19 C14 C11 133.4(4) . . ?
C19 C14 C15 119.3(4) . . ?
C25 C20 C17 121.2(4) . . ?
C21 C20 C25 117.3(5) . . ?
C21 C20 C17 121.5(5) . . ?
C51 C52 C47 119.3(4) . . ?
C51 C52 H52 120.4 . . ?
C47 C52 H52 120.4 . . ?
C23 C22 H22 120.6 . . ?
C23 C22 C21 118.7(5) . . ?
C21 C22 H22 120.6 . . ?
C43 C44 C47 107.3(4) . . ?
C46 C44 C43 119.3(4) . . ?
C46 C44 C47 133.4(4) . . ?
N3 C01O C00E 123.8(5) . . ?
N3 C01O H01O 118.1 . . ?
C00E C01O H01O 118.1 . . ?
C55 C56 O4 114.9(4) . . ?
C55 C56 C57 121.5(4) . . ?
C57 C56 O4 123.6(5) . . ?
N2 C31 H31 117.6 . . ?
N2 C31 C32 124.9(5) . . ?
C32 C31 H31 117.6 . . ?
C55 C54 C53 121.8(5) . . ?
C55 C54 H54 119.1 . . ?
C53 C54 H54 119.1 . . ?
C15 C16 H16 120.9 . . ?
C17 C16 C15 118.2(4) . . ?
C17 C16 H16 120.9 . . ?
C28 C32 H32 120.7 . . ?
C31 C32 C28 118.7(4) . . ?
C31 C32 H32 120.7 . . ?
C20 C21 C22 122.2(5) . . ?
C20 C21 H21 118.9 . . ?
C22 C21 H21 118.9 . . ?
C8 C13 H13 121.1 . . ?
C12 C13 C8 117.9(5) . . ?
C12 C13 H13 121.1 . . ?
O3 C59 H59A 109.5 . . ?
O3 C59 H59B 109.5 . . ?
O3 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
O5 C01X H01A 109.5 . . ?
O5 C01X H01B 109.5 . . ?
O5 C01X H01C 109.5 . . ?
H01A C01X H01B 109.5 . . ?
H01A C01X H01C 109.5 . . ?
H01B C01X H01C 109.5 . . ?
C14 C19 H19 120.4 . . ?
C18 C19 C14 119.1(5) . . ?
C18 C19 H19 120.4 . . ?
C16 C17 C20 122.0(4) . . ?
C16 C17 C18 120.5(5) . . ?
C18 C17 C20 117.5(5) . . ?
C5 C6 H6 118.6 . . ?
C7 C6 C5 122.7(5) . . ?
C7 C6 H6 118.6 . . ?
O7 C26 H26A 109.5 . . ?
O7 C26 H26B 109.5 . . ?
O7 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
O2 C33 H33A 109.5 . . ?
O2 C33 H33B 109.5 . . ?
O2 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
O1 C40 H40A 109.5 . . ?
O1 C40 H40B 109.5 . . ?
O1 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
O4 C60 H60A 109.5 . . ?
O4 C60 H60B 109.5 . . ?
O4 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C19 C18 C17 121.3(5) . . ?
C19 C18 H18 119.3 . . ?
C17 C18 H18 119.3 . . ?
O6 C1 H1A 109.5 . . ?
O6 C1 H1B 109.5 . . ?
O6 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 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
O1 C38 1.369(5) . ?
O1 C40 1.421(6) . ?
O7 C25 1.369(5) . ?
O7 C26 1.426(6) . ?
O8 C23 1.382(5) . ?
O8 C27 1.436(5) . ?
O3 C58 1.373(5) . ?
O3 C59 1.428(6) . ?
O2 C34 1.386(5) . ?
O2 C33 1.427(6) . ?
O5 C4 1.379(5) . ?
O5 C01X 1.422(6) . ?
O4 C56 1.382(5) . ?
O4 C60 1.418(6) . ?
N4 C48 1.403(5) . ?
N4 C00H 1.417(5) . ?
N4 C43 1.399(6) . ?
N2 C30 1.345(6) . ?
N2 C31 1.338(6) . ?
O6 C2 1.374(5) . ?
O6 C1 1.401(7) . ?
N1 C15 1.407(6) . ?
N1 C28 1.403(5) . ?
N1 C12 1.415(5) . ?
N3 C015 1.335(7) . ?
N3 C01O 1.339(6) . ?
C38 C39 1.384(6) . ?
C38 C37 1.400(7) . ?
C00E H00E 0.9500 . ?
C00E C00H 1.385(7) . ?
C00E C01O 1.392(6) . ?
C48 C49 1.382(6) . ?
C48 C47 1.398(6) . ?
C23 C24 1.384(6) . ?
C23 C22 1.372(7) . ?
C00H C019 1.381(6) . ?
C45 H45 0.9500 . ?
C45 C41 1.414(6) . ?
C45 C46 1.375(6) . ?
C41 C42 1.381(6) . ?
C41 C37 1.495(6) . ?
C25 C24 1.378(6) . ?
C25 C20 1.402(7) . ?
C5 C8 1.490(6) . ?
C5 C4 1.398(7) . ?
C5 C6 1.395(6) . ?
C2 C3 1.378(6) . ?
C2 C7 1.382(7) . ?
C51 H51 0.9500 . ?
C51 C50 1.414(6) . ?
C51 C52 1.380(6) . ?
C42 H42 0.9500 . ?
C42 C43 1.397(6) . ?
C50 C49 1.385(6) . ?
C50 C53 1.483(6) . ?
C55 H55 0.9500 . ?
C55 C56 1.377(7) . ?
C55 C54 1.389(6) . ?
C43 C44 1.410(6) . ?
C49 H49 0.9500 . ?
C34 C39 1.392(6) . ?
C34 C35 1.375(7) . ?
C46 H46 0.9500 . ?
C46 C44 1.402(6) . ?
C9 H9 0.9500 . ?
C9 C10 1.382(6) . ?
C9 C8 1.403(6) . ?
C53 C58 1.395(7) . ?
C53 C54 1.393(6) . ?
C3 H3 0.9500 . ?
C3 C4 1.386(6) . ?
C39 H39 0.9500 . ?
C11 C10 1.380(6) . ?
C11 C12 1.406(6) . ?
C11 C14 1.452(6) . ?
C7 H7 0.9500 . ?
C7 C6 1.388(6) . ?
C10 H10 0.9500 . ?
C15 C14 1.408(6) . ?
C15 C16 1.399(6) . ?
C24 H24 0.9500 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C015 H015 0.9500 . ?
C015 C019 1.385(7) . ?
C36 H36 0.9500 . ?
C36 C37 1.376(6) . ?
C36 C35 1.395(6) . ?
C28 C29 1.387(6) . ?
C28 C32 1.395(6) . ?
C019 H019 0.9500 . ?
C57 H57 0.9500 . ?
C57 C58 1.385(6) . ?
C57 C56 1.381(6) . ?
C47 C52 1.392(6) . ?
C47 C44 1.440(6) . ?
C8 C13 1.394(6) . ?
C35 H35 0.9500 . ?
C12 C13 1.381(6) . ?
C30 H30 0.9500 . ?
C30 C29 1.374(7) . ?
C29 H29 0.9500 . ?
C14 C19 1.385(6) . ?
C20 C21 1.387(6) . ?
C20 C17 1.502(6) . ?
C52 H52 0.9500 . ?
C22 H22 0.9500 . ?
C22 C21 1.397(6) . ?
C01O H01O 0.9500 . ?
C31 H31 0.9500 . ?
C31 C32 1.377(6) . ?
C54 H54 0.9500 . ?
C16 H16 0.9500 . ?
C16 C17 1.373(7) . ?
C32 H32 0.9500 . ?
C21 H21 0.9500 . ?
C13 H13 0.9500 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C01X H01A 0.9800 . ?
C01X H01B 0.9800 . ?
C01X H01C 0.9800 . ?
C19 H19 0.9500 . ?
C19 C18 1.384(7) . ?
C17 C18 1.403(6) . ?
C6 H6 0.9500 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C18 H18 0.9500 . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
