#------------------------------------------------------------------------------
#$Date: 2022-05-05 23:23:45 +0300 (Thu, 05 May 2022) $
#$Revision: 274961 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/97/7129759.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_7129759
loop_
_publ_author_name
'Yu, Bangkui'
'Huang, Renbin'
'Li, Renren'
'Zhang, Haocheng'
'Huang, Hanmin'
_publ_section_title
;
 Silver-catalyzed chemodivergent assembly of aminomethylated isochromenes
 and naphthols.
;
_journal_issue                   24
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              3969
_journal_page_last               3972
_journal_paper_doi               10.1039/d2cc00303a
_journal_volume                  58
_journal_year                    2022
_chemical_formula_moiety         'C40 H38 N2 O'
_chemical_formula_sum            'C40 H38 N2 O'
_chemical_formula_weight         562.72
_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             2021-08-26
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_audit_update_record
;
2022-01-04 deposited with the CCDC.	2022-02-25 downloaded from the CCDC.
;
_cell_angle_alpha                96.455(3)
_cell_angle_beta                 115.408(3)
_cell_angle_gamma                109.434(3)
_cell_formula_units_Z            2
_cell_length_a                   12.1191(4)
_cell_length_b                   12.6465(4)
_cell_length_c                   12.9053(4)
_cell_measurement_reflns_used    6038
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      72.7790
_cell_measurement_theta_min      4.6250
_cell_volume                     1607.44(12)
_computing_cell_refinement       'CrysAlisPro 1.171.41.110a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.110a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.110a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 5.2169
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -56.00  32.00   1.00    2.00    --  -41.76  38.00  30.00   88
  2  ω    -81.00  32.00   1.00    2.00    --  -41.76  19.00 -30.00  113
  3  ω     47.00  73.00   1.00    2.00    --   41.76-125.00  60.00   26
  4  ω     29.00  95.00   1.00    2.00    --   41.76-125.00 -90.00   66
  5  ω      6.00  32.00   1.00    2.00    --   41.76 -99.00 120.00   26
  6  ω      6.00  55.00   1.00    2.00    --   41.76 -99.00 150.00   49
  7  ω    101.00 156.00   1.00    8.00    --  106.05 125.00 -30.00   55
  8  ω    118.00 149.00   1.00    8.00    --  106.05  77.00 -90.00   31
  9  ω     77.00 178.00   1.00    8.00    --  106.05  61.00 150.00  101
 10  ω     73.00 112.00   1.00    8.00    --  106.05-125.00 -30.00   39
 11  ω     86.00 112.00   1.00    8.00    --  106.05-125.00  90.00   26
 12  ω     60.00  87.00   1.00    8.00    --  106.05-125.00  60.00   27
 13  ω     97.00 177.00   1.00    8.00    --  106.05 125.00  90.00   80
 14  ω    110.00 136.00   1.00    8.00    --  106.05  77.00   0.00   26
 15  ω     49.00 126.00   1.00    8.00    --  106.05 -45.00-180.00   77
 16  ω    103.00 145.00   1.00    8.00    --  106.05  77.00-120.00   42
 17  ω     44.00 107.00   1.00    8.00    --  106.05 -94.00-180.00   63
 18  ω     97.00 168.00   1.00    8.00    --  106.05 125.00-180.00   71
 19  ω     25.00 102.00   1.00    8.00    --  106.05 -94.00 120.00   77
 20  ω    107.00 145.00   1.00    8.00    --  106.05  77.00  30.00   38
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0185
_diffrn_reflns_av_unetI/netI     0.0234
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.968
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            11050
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.968
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.046
_diffrn_reflns_theta_min         3.885
_exptl_absorpt_coefficient_mu    0.531
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.71394
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.110a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.163
_exptl_crystal_description       block
_exptl_crystal_F_000             600
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.739
_refine_diff_density_min         -0.301
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.996
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     389
_refine_ls_number_reflns         6212
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.996
_refine_ls_R_factor_all          0.0956
_refine_ls_R_factor_gt           0.0882
_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)+(0.1946P)²+0.7790P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2846
_refine_ls_wR_factor_ref         0.2960
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5291
_reflns_number_total             6212
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2cc00303a2.cif
_cod_data_source_block           zsc-x210723-ybk_auto
_cod_depositor_comments
'Adding full bibliography for 7129758--7129760.cif.'
_cod_original_cell_volume        1607.44(10)
_cod_database_code               7129759
_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   0.944
_shelx_estimated_absorpt_t_min   0.897
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All O(H) groups
2. Rigid bond restraints
 C39, C40
 with sigma for 1-2 distances of 0.02 and sigma for 1-3 distances of 0.01
3.a Secondary CH2 refined with riding coordinates:
 C12(H12a,H12b), C11(H11a,H11b), C19(H19a,H19b), C26(H26a,H26b), C27(H27a,
 H27b), C34(H34a,H34b)
3.b Aromatic/amide H refined with riding coordinates:
 C9(H9), C21(H21), C25(H25), C7(H7), C4(H4), C33(H33), C5(H5), C22(H22),
 C23(H23), C24(H24), C6(H6), C18(H18), C16(H16), C29(H29), C36(H36), C14(H14),
 C32(H32), C17(H17), C39(H39), C30(H30), C40(H40), C31(H31), C15(H15), C38(H38),
  C37(H37)
3.c Idealised tetrahedral OH refined as rotating group:
 O1(H1)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
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 0.5570(2) 0.34569(18) 0.54042(18) 0.0648(5) Uani 1 1 d . . . . .
H1 H 0.554550 0.358351 0.478718 0.097 Uiso 1 1 calc R U . . .
N2 N 0.6063(2) 0.33792(17) 0.35755(18) 0.0488(5) Uani 1 1 d . . . . .
N1 N 0.5755(2) 0.2749(2) 0.8278(2) 0.0589(6) Uani 1 1 d . . . . .
C3 C 0.6981(2) 0.1550(2) 0.6981(2) 0.0524(6) Uani 1 1 d . . . . .
C20 C 0.3898(3) 0.3117(2) 0.1875(2) 0.0541(6) Uani 1 1 d . . . . .
C13 C 0.8060(3) 0.5312(2) 0.4448(2) 0.0552(6) Uani 1 1 d . . . . .
C1 C 0.6063(2) 0.2631(2) 0.5654(2) 0.0528(6) Uani 1 1 d . . . . .
C12 C 0.7535(3) 0.3995(2) 0.4124(3) 0.0556(6) Uani 1 1 d . . . . .
H12A H 0.779841 0.373063 0.356852 0.067 Uiso 1 1 calc R U . . .
H12B H 0.795570 0.378053 0.484497 0.067 Uiso 1 1 calc R U . . .
C2 C 0.6517(3) 0.2475(2) 0.6782(2) 0.0558(6) Uani 1 1 d . . . . .
C10 C 0.6129(2) 0.1951(2) 0.4744(3) 0.0547(6) Uani 1 1 d . . . . .
C11 C 0.5646(3) 0.2126(2) 0.3527(2) 0.0581(6) Uani 1 1 d . . . . .
H11A H 0.599707 0.177474 0.310718 0.070 Uiso 1 1 calc R U . . .
H11B H 0.466950 0.172115 0.307035 0.070 Uiso 1 1 calc R U . . .
C9 C 0.6601(3) 0.1108(2) 0.4959(3) 0.0608(7) Uani 1 1 d . . . . .
H9 H 0.665169 0.068063 0.435892 0.073 Uiso 1 1 calc R U . . .
C19 C 0.5384(3) 0.3484(3) 0.2353(2) 0.0596(6) Uani 1 1 d . . . . .
H19A H 0.550894 0.299690 0.181542 0.071 Uiso 1 1 calc R U . . .
H19B H 0.579804 0.429240 0.237166 0.071 Uiso 1 1 calc R U . . .
C8 C 0.7007(3) 0.0881(2) 0.6066(3) 0.0600(6) Uani 1 1 d . . . . .
C21 C 0.3456(3) 0.3685(3) 0.2483(2) 0.0627(7) Uani 1 1 d . . . . .
H21 H 0.408270 0.428343 0.320125 0.075 Uiso 1 1 calc R U . . .
C28 C 0.7380(3) 0.4162(3) 1.0314(2) 0.0644(7) Uani 1 1 d . . . . .
C25 C 0.2946(3) 0.2233(3) 0.0804(3) 0.0671(7) Uani 1 1 d . . . . .
H25 H 0.322213 0.184050 0.037989 0.080 Uiso 1 1 calc R U . . .
C7 C 0.7480(3) -0.0019(3) 0.6306(3) 0.0706(8) Uani 1 1 d . . . . .
H7 H 0.751057 -0.046673 0.570420 0.085 Uiso 1 1 calc R U . . .
C26 C 0.6603(3) 0.3301(2) 0.7765(3) 0.0644(7) Uani 1 1 d . . . . .
H26A H 0.753517 0.369589 0.840749 0.077 Uiso 1 1 calc R U . . .
H26B H 0.634351 0.389652 0.745718 0.077 Uiso 1 1 calc R U . . .
C35 C 0.3503(3) 0.1277(3) 0.7755(3) 0.0742(8) Uani 1 1 d . . . . .
C4 C 0.7436(3) 0.1342(3) 0.8121(3) 0.0647(7) Uani 1 1 d . . . . .
H4 H 0.744419 0.179947 0.874290 0.078 Uiso 1 1 calc R U . . .
C27 C 0.5958(3) 0.3627(3) 0.9277(3) 0.0671(7) Uani 1 1 d . . . . .
H27A H 0.534423 0.325443 0.955613 0.081 Uiso 1 1 calc R U . . .
H27B H 0.574129 0.424517 0.898396 0.081 Uiso 1 1 calc R U . . .
C33 C 0.7887(3) 0.3487(3) 1.0967(3) 0.0691(7) Uani 1 1 d . . . . .
H33 H 0.732365 0.270447 1.079223 0.083 Uiso 1 1 calc R U . . .
C5 C 0.7863(3) 0.0471(3) 0.8301(3) 0.0700(8) Uani 1 1 d . . . . .
H5 H 0.815000 0.033129 0.904410 0.084 Uiso 1 1 calc R U . . .
C22 C 0.2105(3) 0.3378(3) 0.2041(3) 0.0728(8) Uani 1 1 d . . . . .
H22 H 0.182581 0.377072 0.246240 0.087 Uiso 1 1 calc R U . . .
C23 C 0.1160(3) 0.2497(3) 0.0982(3) 0.0740(8) Uani 1 1 d . . . . .
H23 H 0.024559 0.228746 0.068974 0.089 Uiso 1 1 calc R U . . .
C24 C 0.1576(3) 0.1929(3) 0.0359(3) 0.0779(9) Uani 1 1 d . . . . .
H24 H 0.094160 0.133794 -0.036375 0.093 Uiso 1 1 calc R U . . .
C6 C 0.7870(3) -0.0225(3) 0.7357(3) 0.0741(8) Uani 1 1 d . . . . .
H6 H 0.815014 -0.082315 0.748210 0.089 Uiso 1 1 calc R U . . .
C18 C 0.7585(4) 0.5920(3) 0.4978(3) 0.0798(9) Uani 1 1 d . . . . .
H18 H 0.689011 0.550709 0.511212 0.096 Uiso 1 1 calc R U . . .
C34 C 0.4324(3) 0.2158(3) 0.7367(3) 0.0751(8) Uani 1 1 d . . . . .
H34A H 0.422851 0.175508 0.662719 0.090 Uiso 1 1 calc R U . . .
H34B H 0.397048 0.274142 0.720416 0.090 Uiso 1 1 calc R U . . .
C16 C 0.9167(5) 0.7749(3) 0.5136(4) 0.0996(14) Uani 1 1 d . . . . .
H16 H 0.955959 0.856663 0.538908 0.120 Uiso 1 1 calc R U . . .
C29 C 0.8236(4) 0.5331(3) 1.0616(3) 0.0916(12) Uani 1 1 d . . . . .
H29 H 0.791553 0.581522 1.020164 0.110 Uiso 1 1 calc R U . . .
C36 C 0.3984(5) 0.0539(3) 0.8297(4) 0.0922(11) Uani 1 1 d . . . . .
H36 H 0.484288 0.062400 0.846970 0.111 Uiso 1 1 calc R U . . .
C14 C 0.9077(4) 0.5947(3) 0.4253(4) 0.0889(11) Uani 1 1 d . . . . .
H14 H 0.940475 0.555492 0.388854 0.107 Uiso 1 1 calc R U . . .
C32 C 0.9213(4) 0.3941(4) 1.1878(3) 0.0857(10) Uani 1 1 d . . . . .
H32 H 0.953728 0.347029 1.231166 0.103 Uiso 1 1 calc R U . . .
C17 C 0.8128(5) 0.7136(3) 0.5312(4) 0.0983(13) Uani 1 1 d . . . . .
H17 H 0.778858 0.753425 0.565529 0.118 Uiso 1 1 calc R U . . .
C39 C 0.1482(5) 0.0276(7) 0.7827(5) 0.138(3) Uani 1 1 d . U . . .
H39 H 0.062292 0.018520 0.765998 0.166 Uiso 1 1 calc R U . . .
C30 C 0.9573(5) 0.5789(4) 1.1533(4) 0.1038(14) Uani 1 1 d . . . . .
H30 H 1.013570 0.657608 1.172727 0.125 Uiso 1 1 calc R U . . .
C40 C 0.2233(4) 0.1155(5) 0.7525(4) 0.1074(15) Uani 1 1 d . U . . .
H40 H 0.188520 0.165626 0.717180 0.129 Uiso 1 1 calc R U . . .
C31 C 1.0056(4) 0.5107(5) 1.2138(4) 0.0997(13) Uani 1 1 d . . . . .
H31 H 1.095773 0.541608 1.273412 0.120 Uiso 1 1 calc R U . . .
C15 C 0.9622(4) 0.7158(4) 0.4589(6) 0.1141(17) Uani 1 1 d . . . . .
H15 H 1.030462 0.757262 0.444050 0.137 Uiso 1 1 calc R U . . .
C38 C 0.1991(7) -0.0453(6) 0.8365(6) 0.151(3) Uani 1 1 d . . . . .
H38 H 0.148476 -0.103105 0.856949 0.181 Uiso 1 1 calc R U . . .
C37 C 0.3241(7) -0.0332(4) 0.8600(6) 0.129(2) Uani 1 1 d . . . . .
H37 H 0.359169 -0.082862 0.895970 0.154 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 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 O1 H1 109.5 . . ?
C12 N2 C11 110.9(2) . . ?
C12 N2 C19 110.5(2) . . ?
C19 N2 C11 110.1(2) . . ?
C27 N1 C26 110.9(2) . . ?
C34 N1 C26 111.8(2) . . ?
C34 N1 C27 109.8(2) . . ?
C8 C3 C2 120.3(2) . . ?
C8 C3 C4 119.5(3) . . ?
C4 C3 C2 120.2(3) . . ?
C21 C20 C19 120.3(2) . . ?
C21 C20 C25 118.5(3) . . ?
C25 C20 C19 121.2(3) . . ?
C18 C13 C12 122.2(3) . . ?
C14 C13 C12 119.7(3) . . ?
C14 C13 C18 118.0(3) . . ?
O1 C1 C2 120.5(2) . . ?
O1 C1 C10 119.1(2) . . ?
C2 C1 C10 120.3(2) . . ?
N2 C12 C13 113.8(2) . . ?
N2 C12 H12A 108.8 . . ?
N2 C12 H12B 108.8 . . ?
C13 C12 H12A 108.8 . . ?
C13 C12 H12B 108.8 . . ?
H12A C12 H12B 107.7 . . ?
C3 C2 C26 122.5(2) . . ?
C1 C2 C3 118.1(2) . . ?
C1 C2 C26 119.3(2) . . ?
C1 C10 C11 120.2(2) . . ?
C9 C10 C1 120.6(3) . . ?
C9 C10 C11 119.1(3) . . ?
N2 C11 C10 113.0(2) . . ?
N2 C11 H11A 109.0 . . ?
N2 C11 H11B 109.0 . . ?
C10 C11 H11A 109.0 . . ?
C10 C11 H11B 109.0 . . ?
H11A C11 H11B 107.8 . . ?
C10 C9 H9 119.5 . . ?
C10 C9 C8 121.0(3) . . ?
C8 C9 H9 119.5 . . ?
N2 C19 C20 112.1(2) . . ?
N2 C19 H19A 109.2 . . ?
N2 C19 H19B 109.2 . . ?
C20 C19 H19A 109.2 . . ?
C20 C19 H19B 109.2 . . ?
H19A C19 H19B 107.9 . . ?
C3 C8 C9 119.6(3) . . ?
C3 C8 C7 118.3(3) . . ?
C9 C8 C7 122.0(3) . . ?
C20 C21 H21 119.5 . . ?
C22 C21 C20 120.9(3) . . ?
C22 C21 H21 119.5 . . ?
C33 C28 C27 120.5(3) . . ?
C33 C28 C29 117.7(3) . . ?
C29 C28 C27 121.7(3) . . ?
C20 C25 H25 119.8 . . ?
C20 C25 C24 120.3(3) . . ?
C24 C25 H25 119.8 . . ?
C8 C7 H7 119.1 . . ?
C6 C7 C8 121.7(3) . . ?
C6 C7 H7 119.1 . . ?
N1 C26 C2 115.1(2) . . ?
N1 C26 H26A 108.5 . . ?
N1 C26 H26B 108.5 . . ?
C2 C26 H26A 108.5 . . ?
C2 C26 H26B 108.5 . . ?
H26A C26 H26B 107.5 . . ?
C36 C35 C34 119.9(3) . . ?
C36 C35 C40 118.3(4) . . ?
C40 C35 C34 121.8(4) . . ?
C3 C4 H4 120.0 . . ?
C5 C4 C3 120.0(3) . . ?
C5 C4 H4 120.0 . . ?
N1 C27 C28 112.5(3) . . ?
N1 C27 H27A 109.1 . . ?
N1 C27 H27B 109.1 . . ?
C28 C27 H27A 109.1 . . ?
C28 C27 H27B 109.1 . . ?
H27A C27 H27B 107.8 . . ?
C28 C33 H33 119.2 . . ?
C28 C33 C32 121.6(3) . . ?
C32 C33 H33 119.2 . . ?
C4 C5 H5 119.8 . . ?
C4 C5 C6 120.4(3) . . ?
C6 C5 H5 119.8 . . ?
C21 C22 H22 119.7 . . ?
C21 C22 C23 120.6(3) . . ?
C23 C22 H22 119.7 . . ?
C22 C23 H23 120.2 . . ?
C24 C23 C22 119.5(3) . . ?
C24 C23 H23 120.2 . . ?
C25 C24 H24 119.9 . . ?
C23 C24 C25 120.2(3) . . ?
C23 C24 H24 119.9 . . ?
C7 C6 C5 120.0(3) . . ?
C7 C6 H6 120.0 . . ?
C5 C6 H6 120.0 . . ?
C13 C18 H18 119.6 . . ?
C13 C18 C17 120.9(4) . . ?
C17 C18 H18 119.6 . . ?
N1 C34 C35 112.4(3) . . ?
N1 C34 H34A 109.1 . . ?
N1 C34 H34B 109.1 . . ?
C35 C34 H34A 109.1 . . ?
C35 C34 H34B 109.1 . . ?
H34A C34 H34B 107.9 . . ?
C17 C16 H16 120.2 . . ?
C15 C16 H16 120.2 . . ?
C15 C16 C17 119.7(4) . . ?
C28 C29 H29 119.7 . . ?
C28 C29 C30 120.6(4) . . ?
C30 C29 H29 119.7 . . ?
C35 C36 H36 118.8 . . ?
C35 C36 C37 122.3(5) . . ?
C37 C36 H36 118.8 . . ?
C13 C14 H14 119.4 . . ?
C13 C14 C15 121.2(4) . . ?
C15 C14 H14 119.4 . . ?
C33 C32 H32 120.4 . . ?
C33 C32 C31 119.3(4) . . ?
C31 C32 H32 120.4 . . ?
C18 C17 H17 120.1 . . ?
C16 C17 C18 119.9(4) . . ?
C16 C17 H17 120.1 . . ?
C40 C39 H39 119.6 . . ?
C38 C39 H39 119.6 . . ?
C38 C39 C40 120.8(5) . . ?
C29 C30 H30 119.7 . . ?
C31 C30 C29 120.7(4) . . ?
C31 C30 H30 119.7 . . ?
C35 C40 C39 119.5(6) . . ?
C35 C40 H40 120.3 . . ?
C39 C40 H40 120.3 . . ?
C32 C31 H31 120.0 . . ?
C30 C31 C32 120.0(4) . . ?
C30 C31 H31 120.0 . . ?
C16 C15 C14 120.3(4) . . ?
C16 C15 H15 119.9 . . ?
C14 C15 H15 119.9 . . ?
C39 C38 H38 120.1 . . ?
C37 C38 C39 119.9(5) . . ?
C37 C38 H38 120.1 . . ?
C36 C37 H37 120.4 . . ?
C38 C37 C36 119.3(6) . . ?
C38 C37 H37 120.4 . . ?
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 H1 0.8200 . ?
O1 C1 1.371(3) . ?
N2 C12 1.469(3) . ?
N2 C11 1.480(3) . ?
N2 C19 1.479(3) . ?
N1 C26 1.480(4) . ?
N1 C27 1.476(4) . ?
N1 C34 1.463(4) . ?
C3 C2 1.461(4) . ?
C3 C8 1.391(4) . ?
C3 C4 1.422(4) . ?
C20 C19 1.505(4) . ?
C20 C21 1.381(4) . ?
C20 C25 1.384(4) . ?
C13 C12 1.505(4) . ?
C13 C18 1.380(4) . ?
C13 C14 1.371(4) . ?
C1 C2 1.381(4) . ?
C1 C10 1.423(4) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C2 C26 1.493(4) . ?
C10 C11 1.494(4) . ?
C10 C9 1.370(4) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C9 H9 0.9300 . ?
C9 C8 1.396(4) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C8 C7 1.443(4) . ?
C21 H21 0.9300 . ?
C21 C22 1.373(4) . ?
C28 C27 1.503(4) . ?
C28 C33 1.373(5) . ?
C28 C29 1.384(5) . ?
C25 H25 0.9300 . ?
C25 C24 1.393(4) . ?
C7 H7 0.9300 . ?
C7 C6 1.320(5) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C35 C34 1.516(5) . ?
C35 C36 1.363(6) . ?
C35 C40 1.385(5) . ?
C4 H4 0.9300 . ?
C4 C5 1.367(4) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C33 H33 0.9300 . ?
C33 C32 1.381(5) . ?
C5 H5 0.9300 . ?
C5 C6 1.425(5) . ?
C22 H22 0.9300 . ?
C22 C23 1.374(5) . ?
C23 H23 0.9300 . ?
C23 C24 1.369(5) . ?
C24 H24 0.9300 . ?
C6 H6 0.9300 . ?
C18 H18 0.9300 . ?
C18 C17 1.385(5) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C16 H16 0.9300 . ?
C16 C17 1.368(7) . ?
C16 C15 1.361(7) . ?
C29 H29 0.9300 . ?
C29 C30 1.392(6) . ?
C36 H36 0.9300 . ?
C36 C37 1.384(6) . ?
C14 H14 0.9300 . ?
C14 C15 1.378(6) . ?
C32 H32 0.9300 . ?
C32 C31 1.387(6) . ?
C17 H17 0.9300 . ?
C39 H39 0.9300 . ?
C39 C40 1.395(9) . ?
C39 C38 1.368(10) . ?
C30 H30 0.9300 . ?
C30 C31 1.338(7) . ?
C40 H40 0.9300 . ?
C31 H31 0.9300 . ?
C15 H15 0.9300 . ?
C38 H38 0.9300 . ?
C38 C37 1.360(10) . ?
C37 H37 0.9300 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C1 C2 C3 177.6(2) . . . . ?
O1 C1 C2 C26 -6.5(4) . . . . ?
O1 C1 C10 C11 -0.9(4) . . . . ?
O1 C1 C10 C9 -179.2(2) . . . . ?
C3 C2 C26 N1 -65.1(4) . . . . ?
C3 C8 C7 C6 0.6(4) . . . . ?
C3 C4 C5 C6 0.8(4) . . . . ?
C20 C21 C22 C23 0.0(5) . . . . ?
C20 C25 C24 C23 -0.4(5) . . . . ?
C13 C18 C17 C16 -1.1(6) . . . . ?
C13 C14 C15 C16 0.7(8) . . . . ?
C1 C2 C26 N1 119.1(3) . . . . ?
C1 C10 C11 N2 42.3(3) . . . . ?
C1 C10 C9 C8 1.1(4) . . . . ?
C12 N2 C11 C10 66.0(3) . . . . ?
C12 N2 C19 C20 -166.7(2) . . . . ?
C12 C13 C18 C17 177.2(3) . . . . ?
C12 C13 C14 C15 -177.1(4) . . . . ?
C2 C3 C8 C9 0.7(4) . . . . ?
C2 C3 C8 C7 179.7(2) . . . . ?
C2 C3 C4 C5 179.6(2) . . . . ?
C2 C1 C10 C11 -179.6(2) . . . . ?
C2 C1 C10 C9 2.2(4) . . . . ?
C10 C1 C2 C3 -3.8(4) . . . . ?
C10 C1 C2 C26 172.2(2) . . . . ?
C10 C9 C8 C3 -2.5(4) . . . . ?
C10 C9 C8 C7 178.6(3) . . . . ?
C11 N2 C12 C13 -167.5(2) . . . . ?
C11 N2 C19 C20 70.5(3) . . . . ?
C11 C10 C9 C8 -177.2(2) . . . . ?
C9 C10 C11 N2 -139.5(2) . . . . ?
C9 C8 C7 C6 179.6(3) . . . . ?
C19 N2 C12 C13 70.1(3) . . . . ?
C19 N2 C11 C10 -171.4(2) . . . . ?
C19 C20 C21 C22 178.4(3) . . . . ?
C19 C20 C25 C24 -178.2(3) . . . . ?
C8 C3 C2 C1 2.3(3) . . . . ?
C8 C3 C2 C26 -173.4(2) . . . . ?
C8 C3 C4 C5 -1.7(4) . . . . ?
C8 C7 C6 C5 -1.6(5) . . . . ?
C21 C20 C19 N2 59.1(3) . . . . ?
C21 C20 C25 C24 -0.1(4) . . . . ?
C21 C22 C23 C24 -0.6(5) . . . . ?
C28 C33 C32 C31 -0.1(5) . . . . ?
C28 C29 C30 C31 0.2(7) . . . . ?
C25 C20 C19 N2 -122.9(3) . . . . ?
C25 C20 C21 C22 0.3(4) . . . . ?
C26 N1 C27 C28 -63.0(3) . . . . ?
C26 N1 C34 C35 161.6(3) . . . . ?
C35 C36 C37 C38 -0.8(8) . . . . ?
C4 C3 C2 C1 -179.0(2) . . . . ?
C4 C3 C2 C26 5.3(4) . . . . ?
C4 C3 C8 C9 -178.0(2) . . . . ?
C4 C3 C8 C7 1.0(4) . . . . ?
C4 C5 C6 C7 0.9(5) . . . . ?
C27 N1 C26 C2 177.4(2) . . . . ?
C27 N1 C34 C35 -74.9(3) . . . . ?
C27 C28 C33 C32 176.1(3) . . . . ?
C27 C28 C29 C30 -176.1(3) . . . . ?
C33 C28 C27 N1 -65.4(4) . . . . ?
C33 C28 C29 C30 1.5(6) . . . . ?
C33 C32 C31 C30 1.9(6) . . . . ?
C22 C23 C24 C25 0.8(5) . . . . ?
C18 C13 C12 N2 42.4(4) . . . . ?
C18 C13 C14 C15 0.8(6) . . . . ?
C34 N1 C26 C2 -59.7(3) . . . . ?
C34 N1 C27 C28 173.0(2) . . . . ?
C34 C35 C36 C37 -175.7(4) . . . . ?
C34 C35 C40 C39 175.6(4) . . . . ?
C29 C28 C27 N1 112.2(4) . . . . ?
C29 C28 C33 C32 -1.5(5) . . . . ?
C29 C30 C31 C32 -1.9(7) . . . . ?
C36 C35 C34 N1 -43.6(4) . . . . ?
C36 C35 C40 C39 -1.4(6) . . . . ?
C14 C13 C12 N2 -139.9(3) . . . . ?
C14 C13 C18 C17 -0.6(5) . . . . ?
C17 C16 C15 C14 -2.4(7) . . . . ?
C39 C38 C37 C36 0.5(9) . . . . ?
C40 C35 C34 N1 139.6(3) . . . . ?
C40 C35 C36 C37 1.2(6) . . . . ?
C40 C39 C38 C37 -0.7(9) . . . . ?
C15 C16 C17 C18 2.6(7) . . . . ?
C38 C39 C40 C35 1.1(7) . . . . ?
