#------------------------------------------------------------------------------
#$Date: 2022-05-05 23:46:29 +0300 (Thu, 05 May 2022) $
#$Revision: 275028 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/13/7061372.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_7061372
loop_
_publ_author_name
'Su, Ruige'
'Zhao, Yuling'
'Liu, Shiqiang'
'Li, Peiying'
'Ma, Jiaying'
'Zhang, Di'
'Han, Minghu'
'Yu, Tianzhi'
_publ_section_title
;
 Synthesis and luminescence properties of functionalized V-shaped
 bis-coumarin derivatives
;
_journal_issue                   14
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              6793
_journal_page_last               6803
_journal_paper_doi               10.1039/D1NJ05960B
_journal_volume                  46
_journal_year                    2022
_chemical_formula_moiety         'C32 H24 N2 O4'
_chemical_formula_sum            'C32 H24 N2 O4'
_chemical_formula_weight         500.53
_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   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2021-07-16
_audit_creation_method
;
Olex2 1.3-alpha
(compiled 2020.09.11 svn.r3730fd0d for OlexSys, GUI svn.r6159)
;
_audit_update_record
;
2021-10-06 deposited with the CCDC.	2022-03-07 downloaded from the CCDC.
;
_cell_angle_alpha                107.530(7)
_cell_angle_beta                 98.155(5)
_cell_angle_gamma                110.522(6)
_cell_formula_units_Z            2
_cell_length_a                   9.0562(5)
_cell_length_b                   11.4544(10)
_cell_length_c                   13.3288(9)
_cell_measurement_reflns_used    3025
_cell_measurement_temperature    149.98(10)
_cell_measurement_theta_max      28.6170
_cell_measurement_theta_min      2.4580
_cell_volume                     1186.42(18)
_computing_cell_refinement       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      149.98(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2684
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -14.00  78.00   1.00    1.00    --   11.90  77.00 -30.00   92
  2  ω     63.00  89.00   1.00    1.00    --   11.90 178.00  60.00   26
  3  ω    -39.00  55.00   1.00    1.00    --  -11.27  57.00-150.00   94
  4  ω    -83.00  12.00   1.00    1.00    --  -11.27 -57.00  60.00   95
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0632051000
_diffrn_orient_matrix_UB_12      -0.0661317000
_diffrn_orient_matrix_UB_13      -0.0259788000
_diffrn_orient_matrix_UB_21      0.0121885000
_diffrn_orient_matrix_UB_22      -0.0102223000
_diffrn_orient_matrix_UB_23      0.0498836000
_diffrn_orient_matrix_UB_31      -0.0585830000
_diffrn_orient_matrix_UB_32      0.0250024000
_diffrn_orient_matrix_UB_33      0.0144977000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0343
_diffrn_reflns_av_unetI/netI     0.0611
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            8323
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        24.996
_diffrn_reflns_theta_max         24.996
_diffrn_reflns_theta_min         2.051
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.093
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.53174
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.401
_exptl_crystal_description       block
_exptl_crystal_F_000             524
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.191
_refine_diff_density_min         -0.266
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     367
_refine_ls_number_reflns         4173
_refine_ls_number_restraints     19
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0683
_refine_ls_R_factor_gt           0.0476
_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)+(0.0475P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1017
_refine_ls_wR_factor_ref         0.1158
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3071
_reflns_number_total             4173
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1nj05960b1.cif
_cod_data_source_block           cz
_cod_depositor_comments
'Adding full bibliography for 7061372--7061373.cif.'
_cod_original_cell_volume        1186.41(16)
_cod_database_code               7061372
_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.
;
_reflns_odcompleteness_completeness 99.94
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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 C(H,H,H) groups
2. Rigid bond restraints
 N2
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C31, C32
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
3. Uiso/Uaniso restraints and constraints
Uanis(C32) \\sim Ueq: with sigma of 0.002 and sigma for terminal atoms of 0.004
Uanis(C31) \\sim Ueq, Uanis(C34) \\sim Ueq: with sigma of 0.002 and sigma for
terminal atoms of 0.004
Uanis(C31) = Uanis(C34)
4. Others
 Sof(C31)=Sof(H31A)=Sof(H31B)=Sof(C32)=Sof(H32A)=Sof(H32B)=Sof(H32C)=1-FVAR(1)
 Sof(C33)=Sof(H33A)=Sof(H33B)=Sof(C34)=Sof(H34A)=Sof(H34B)=Sof(H34C)=FVAR(1)
5.a Secondary CH2 refined with riding coordinates:
 C29(H29A,H29B), C31(H31A,H31B), C33(H33A,H33B)
5.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C8(H8), C9(H9), C10(H10), C11(H11), C14(H14),
 C18(H18), C25(H25), C27(H27)
5.c Idealised Me refined as rotating group:
 C30(H30A,H30B,H30C), C32(H32A,H32B,H32C), C34(H34A,H34B,H34C)
;
_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
;
_oxdiff_exptl_absorpt_empirical_full_max 2.288
_oxdiff_exptl_absorpt_empirical_full_min 0.615
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 0.35021(13) 0.28741(13) 0.35040(10) 0.0245(3) Uani 1 1 d . . . . .
O4 O 0.87626(13) 0.48946(13) 0.61862(10) 0.0263(3) Uani 1 1 d . . . . .
O2 O 0.38914(14) 0.19096(14) 0.46523(11) 0.0347(4) Uani 1 1 d . . . . .
O3 O 0.68464(15) 0.31035(15) 0.62155(12) 0.0403(4) Uani 1 1 d . . . . .
N2 N 1.30518(19) 0.90392(19) 0.67182(16) 0.0523(6) Uani 1 1 d . . . . .
N1 N 0.24746(16) 0.39382(16) 0.03631(12) 0.0230(4) Uani 1 1 d . . . . .
C1 C 0.22615(19) 0.4977(2) 0.01017(15) 0.0225(5) Uani 1 1 d . . . . .
C2 C 0.2953(2) 0.6345(2) 0.07203(16) 0.0285(5) Uani 1 1 d . . . . .
H2 H 0.369830 0.670691 0.140694 0.034 Uiso 1 1 calc R U . . .
C3 C 0.2489(2) 0.7158(2) 0.02739(17) 0.0325(5) Uani 1 1 d . . . . .
H3 H 0.293799 0.808249 0.066604 0.039 Uiso 1 1 calc R U . . .
C4 C 0.1364(2) 0.6609(2) -0.07503(18) 0.0343(5) Uani 1 1 d . . . . .
H4 H 0.108158 0.717533 -0.103313 0.041 Uiso 1 1 calc R U . . .
C5 C 0.0661(2) 0.5243(2) -0.13535(16) 0.0309(5) Uani 1 1 d . . . . .
H5 H -0.010223 0.488544 -0.203234 0.037 Uiso 1 1 calc R U . . .
C6 C 0.11131(19) 0.4408(2) -0.09285(15) 0.0236(5) Uani 1 1 d . . . . .
C7 C 0.06124(19) 0.2969(2) -0.13176(15) 0.0256(5) Uani 1 1 d . . . . .
C8 C -0.0484(2) 0.1901(2) -0.22669(16) 0.0330(5) Uani 1 1 d . . . . .
H8 H -0.105745 0.205957 -0.281011 0.040 Uiso 1 1 calc R U . . .
C9 C -0.0707(2) 0.0610(2) -0.23888(17) 0.0399(6) Uani 1 1 d . . . . .
H9 H -0.143374 -0.010716 -0.302099 0.048 Uiso 1 1 calc R U . . .
C10 C 0.0143(2) 0.0363(2) -0.15755(17) 0.0381(5) Uani 1 1 d . . . . .
H10 H -0.002698 -0.051862 -0.167668 0.046 Uiso 1 1 calc R U . . .
C11 C 0.1238(2) 0.1406(2) -0.06182(16) 0.0311(5) Uani 1 1 d . . . . .
H11 H 0.180515 0.123930 -0.007799 0.037 Uiso 1 1 calc R U . . .
C12 C 0.14532(19) 0.2702(2) -0.05002(15) 0.0239(5) Uani 1 1 d . . . . .
C13 C 0.35605(19) 0.41345(19) 0.13356(14) 0.0219(4) Uani 1 1 d . . . . .
C14 C 0.52111(19) 0.50081(19) 0.16138(15) 0.0230(4) Uani 1 1 d . . . . .
H14 H 0.559461 0.543898 0.115280 0.028 Uiso 1 1 calc R U . . .
C15 C 0.6272(2) 0.52336(19) 0.25670(14) 0.0219(4) Uani 1 1 d . . . . .
H15 H 0.741(2) 0.5821(18) 0.2715(14) 0.023(5) Uiso 1 1 d . . . . .
C16 C 0.57520(19) 0.46187(19) 0.32945(14) 0.0199(4) Uani 1 1 d . . . . .
C17 C 0.41159(19) 0.36665(19) 0.29425(14) 0.0204(4) Uani 1 1 d . . . . .
C18 C 0.30211(19) 0.34480(19) 0.19971(14) 0.0230(5) Uani 1 1 d . . . . .
H18 H 0.192963 0.284292 0.180884 0.028 Uiso 1 1 calc R U . . .
C19 C 0.67803(19) 0.48233(19) 0.43405(14) 0.0205(4) Uani 1 1 d . . . . .
C20 C 0.61802(18) 0.38727(19) 0.47972(15) 0.0210(4) Uani 1 1 d . . . . .
C21 C 0.4524(2) 0.2810(2) 0.43555(14) 0.0223(4) Uani 1 1 d . . . . .
C22 C 0.7191(2) 0.3882(2) 0.57586(16) 0.0257(5) Uani 1 1 d . . . . .
C23 C 0.83488(19) 0.59453(19) 0.49053(14) 0.0193(4) Uani 1 1 d . . . . .
C24 C 0.9307(2) 0.59379(19) 0.58281(15) 0.0220(4) Uani 1 1 d . . . . .
C25 C 1.0826(2) 0.6931(2) 0.64360(16) 0.0274(5) Uani 1 1 d . . . . .
H25 H 1.139832 0.685988 0.703529 0.033 Uiso 1 1 calc R U . . .
C26 C 1.1528(2) 0.8059(2) 0.61616(16) 0.0288(5) Uani 1 1 d . . . . .
C27 C 1.0544(2) 0.8129(2) 0.52702(15) 0.0258(5) Uani 1 1 d . . . . .
H27 H 1.094227 0.887390 0.507881 0.031 Uiso 1 1 calc R U . . .
C28 C 0.9028(2) 0.7126(2) 0.46889(15) 0.0240(5) Uani 1 1 d . . . . .
H28 H 0.8402(19) 0.7293(18) 0.4155(15) 0.025(5) Uiso 1 1 d . . . . .
C29 C 1.3808(2) 1.0186(2) 0.64080(19) 0.0390(6) Uani 1 1 d . . . . .
H29A H 1.353377 0.987264 0.561551 0.047 Uiso 1 1 calc R U . . .
H29B H 1.499065 1.053979 0.668228 0.047 Uiso 1 1 calc R U . . .
C30 C 1.3279(2) 1.1311(2) 0.68335(17) 0.0378(6) Uani 1 1 d . . . . .
H30A H 1.212037 1.098798 0.652418 0.057 Uiso 1 1 calc R U . . .
H30B H 1.385731 1.204392 0.662993 0.057 Uiso 1 1 calc R U . . .
H30C H 1.352463 1.161664 0.761685 0.057 Uiso 1 1 calc R U . . .
C31 C 1.3578(6) 0.9377(5) 0.8023(4) 0.0314(8) Uani 0.492(4) 1 d . U P A 2
H31A H 1.404200 1.034061 0.843379 0.038 Uiso 0.492(4) 1 calc R U P A 2
H31B H 1.263556 0.894795 0.825736 0.038 Uiso 0.492(4) 1 calc R U P A 2
C32 C 1.4841(5) 0.8825(5) 0.8196(4) 0.0421(13) Uani 0.492(4) 1 d . U P A 2
H32A H 1.434136 0.786354 0.782373 0.063 Uiso 0.492(4) 1 calc R U P A 2
H32B H 1.525916 0.905198 0.896467 0.063 Uiso 0.492(4) 1 calc R U P A 2
H32C H 1.572442 0.920898 0.790892 0.063 Uiso 0.492(4) 1 calc R U P A 2
C33 C 1.4171(4) 0.8881(4) 0.7496(3) 0.0234(11) Uani 0.508(4) 1 d . . P A 1
H33A H 1.529886 0.936870 0.751317 0.028 Uiso 0.508(4) 1 calc R U P A 1
H33B H 1.394858 0.793789 0.731213 0.028 Uiso 0.508(4) 1 calc R U P A 1
C34 C 1.3864(5) 0.9461(5) 0.8587(4) 0.0314(8) Uani 0.508(4) 1 d . U P A 1
H34A H 1.272616 0.900426 0.853776 0.047 Uiso 0.508(4) 1 calc R U P A 1
H34B H 1.414343 1.040362 0.877083 0.047 Uiso 0.508(4) 1 calc R U P A 1
H34C H 1.452701 0.934218 0.914397 0.047 Uiso 0.508(4) 1 calc R U P A 1
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
C17 O1 C21 121.62(13) . . ?
C24 O4 C22 123.04(13) . . ?
C26 N2 C29 122.39(15) . . ?
C26 N2 C31 115.4(2) . . ?
C26 N2 C33 121.9(2) . . ?
C29 N2 C31 114.3(2) . . ?
C33 N2 C29 114.35(19) . . ?
C1 N1 C12 108.57(14) . . ?
C1 N1 C13 124.53(16) . . ?
C12 N1 C13 126.90(15) . . ?
N1 C1 C6 108.57(17) . . ?
C2 C1 N1 129.10(16) . . ?
C2 C1 C6 122.27(17) . . ?
C1 C2 H2 121.4 . . ?
C1 C2 C3 117.30(18) . . ?
C3 C2 H2 121.4 . . ?
C2 C3 H3 119.5 . . ?
C2 C3 C4 121.1(2) . . ?
C4 C3 H3 119.5 . . ?
C3 C4 H4 119.4 . . ?
C5 C4 C3 121.29(18) . . ?
C5 C4 H4 119.4 . . ?
C4 C5 H5 120.6 . . ?
C4 C5 C6 118.81(18) . . ?
C6 C5 H5 120.6 . . ?
C1 C6 C7 107.39(15) . . ?
C5 C6 C1 119.26(19) . . ?
C5 C6 C7 133.33(17) . . ?
C8 C7 C6 133.32(17) . . ?
C8 C7 C12 119.40(19) . . ?
C12 C7 C6 107.26(15) . . ?
C7 C8 H8 120.5 . . ?
C9 C8 C7 119.07(18) . . ?
C9 C8 H8 120.5 . . ?
C8 C9 H9 119.6 . . ?
C8 C9 C10 120.85(19) . . ?
C10 C9 H9 119.6 . . ?
C9 C10 H10 119.3 . . ?
C11 C10 C9 121.4(2) . . ?
C11 C10 H10 119.3 . . ?
C10 C11 H11 121.3 . . ?
C12 C11 C10 117.40(18) . . ?
C12 C11 H11 121.3 . . ?
N1 C12 C7 108.20(17) . . ?
C11 C12 N1 129.93(16) . . ?
C11 C12 C7 121.85(17) . . ?
C14 C13 N1 119.44(16) . . ?
C18 C13 N1 121.10(15) . . ?
C18 C13 C14 119.44(15) . . ?
C13 C14 H14 119.9 . . ?
C15 C14 C13 120.15(16) . . ?
C15 C14 H14 119.9 . . ?
C14 C15 H15 117.3(10) . . ?
C14 C15 C16 122.14(15) . . ?
C16 C15 H15 120.5(10) . . ?
C15 C16 C17 115.81(15) . . ?
C15 C16 C19 126.05(15) . . ?
C17 C16 C19 118.02(15) . . ?
O1 C17 C16 122.04(14) . . ?
O1 C17 C18 115.41(14) . . ?
C18 C17 C16 122.54(16) . . ?
C13 C18 C17 119.53(15) . . ?
C13 C18 H18 120.2 . . ?
C17 C18 H18 120.2 . . ?
C20 C19 C16 117.15(15) . . ?
C20 C19 C23 119.34(15) . . ?
C23 C19 C16 123.51(16) . . ?
C19 C20 C21 122.71(15) . . ?
C19 C20 C22 121.52(15) . . ?
C21 C20 C22 115.77(16) . . ?
O1 C21 C20 115.95(15) . . ?
O2 C21 O1 115.28(14) . . ?
O2 C21 C20 128.71(15) . . ?
O4 C22 C20 116.02(16) . . ?
O3 C22 O4 115.55(15) . . ?
O3 C22 C20 128.41(16) . . ?
C24 C23 C19 117.91(16) . . ?
C24 C23 C28 114.27(15) . . ?
C28 C23 C19 127.70(15) . . ?
O4 C24 C23 121.21(15) . . ?
C25 C24 O4 114.66(15) . . ?
C25 C24 C23 124.14(17) . . ?
C24 C25 H25 119.7 . . ?
C24 C25 C26 120.56(16) . . ?
C26 C25 H25 119.7 . . ?
N2 C26 C25 122.34(16) . . ?
N2 C26 C27 121.28(17) . . ?
C25 C26 C27 116.38(16) . . ?
C26 C27 H27 119.3 . . ?
C28 C27 C26 121.40(17) . . ?
C28 C27 H27 119.3 . . ?
C23 C28 H28 120.8(11) . . ?
C27 C28 C23 123.02(15) . . ?
C27 C28 H28 116.1(11) . . ?
N2 C29 H29A 108.8 . . ?
N2 C29 H29B 108.8 . . ?
N2 C29 C30 113.89(19) . . ?
H29A C29 H29B 107.7 . . ?
C30 C29 H29A 108.8 . . ?
C30 C29 H29B 108.8 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N2 C31 H31A 110.6 . . ?
N2 C31 H31B 110.6 . . ?
H31A C31 H31B 108.8 . . ?
C32 C31 N2 105.6(4) . . ?
C32 C31 H31A 110.6 . . ?
C32 C31 H31B 110.6 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
N2 C33 H33A 110.8 . . ?
N2 C33 H33B 110.8 . . ?
N2 C33 C34 104.7(3) . . ?
H33A C33 H33B 108.9 . . ?
C34 C33 H33A 110.8 . . ?
C34 C33 H33B 110.8 . . ?
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 . . ?
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 C17 1.366(2) . ?
O1 C21 1.3961(19) . ?
O4 C22 1.382(2) . ?
O4 C24 1.377(2) . ?
O2 C21 1.202(2) . ?
O3 C22 1.204(2) . ?
N2 C26 1.355(2) . ?
N2 C29 1.464(2) . ?
N2 C31 1.623(5) . ?
N2 C33 1.442(4) . ?
N1 C1 1.403(2) . ?
N1 C12 1.408(2) . ?
N1 C13 1.416(2) . ?
C1 C2 1.384(3) . ?
C1 C6 1.404(2) . ?
C2 H2 0.9300 . ?
C2 C3 1.390(3) . ?
C3 H3 0.9300 . ?
C3 C4 1.391(3) . ?
C4 H4 0.9300 . ?
C4 C5 1.378(3) . ?
C5 H5 0.9300 . ?
C5 C6 1.393(3) . ?
C6 C7 1.444(3) . ?
C7 C8 1.394(3) . ?
C7 C12 1.410(2) . ?
C8 H8 0.9300 . ?
C8 C9 1.375(3) . ?
C9 H9 0.9300 . ?
C9 C10 1.396(3) . ?
C10 H10 0.9300 . ?
C10 C11 1.389(3) . ?
C11 H11 0.9300 . ?
C11 C12 1.384(3) . ?
C13 C14 1.394(2) . ?
C13 C18 1.380(2) . ?
C14 H14 0.9300 . ?
C14 C15 1.373(2) . ?
C15 H15 0.961(16) . ?
C15 C16 1.402(2) . ?
C16 C17 1.402(2) . ?
C16 C19 1.466(2) . ?
C17 C18 1.384(2) . ?
C18 H18 0.9300 . ?
C19 C20 1.389(2) . ?
C19 C23 1.439(2) . ?
C20 C21 1.455(2) . ?
C20 C22 1.461(2) . ?
C23 C24 1.405(2) . ?
C23 C28 1.411(3) . ?
C24 C25 1.369(2) . ?
C25 H25 0.9300 . ?
C25 C26 1.409(3) . ?
C26 C27 1.420(2) . ?
C27 H27 0.9300 . ?
C27 C28 1.364(2) . ?
C28 H28 0.953(16) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C29 C30 1.510(3) . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C31 C32 1.510(7) . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C33 C34 1.515(7) . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 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
O1 C17 C18 C13 -175.52(16) . . . . ?
O4 C24 C25 C26 -179.82(17) . . . . ?
N2 C26 C27 C28 178.1(2) . . . . ?
N1 C1 C2 C3 -178.07(17) . . . . ?
N1 C1 C6 C5 178.21(15) . . . . ?
N1 C1 C6 C7 -0.44(19) . . . . ?
N1 C13 C14 C15 178.47(17) . . . . ?
N1 C13 C18 C17 -179.90(17) . . . . ?
C1 N1 C12 C7 0.95(19) . . . . ?
C1 N1 C12 C11 179.93(18) . . . . ?
C1 N1 C13 C14 -54.3(2) . . . . ?
C1 N1 C13 C18 127.4(2) . . . . ?
C1 C2 C3 C4 0.5(3) . . . . ?
C1 C6 C7 C8 179.61(19) . . . . ?
C1 C6 C7 C12 1.02(19) . . . . ?
C2 C1 C6 C5 0.7(3) . . . . ?
C2 C1 C6 C7 -177.95(16) . . . . ?
C2 C3 C4 C5 0.5(3) . . . . ?
C3 C4 C5 C6 -1.0(3) . . . . ?
C4 C5 C6 C1 0.4(3) . . . . ?
C4 C5 C6 C7 178.60(18) . . . . ?
C5 C6 C7 C8 1.2(3) . . . . ?
C5 C6 C7 C12 -177.36(18) . . . . ?
C6 C1 C2 C3 -1.1(3) . . . . ?
C6 C7 C8 C9 -179.16(18) . . . . ?
C6 C7 C12 N1 -1.21(19) . . . . ?
C6 C7 C12 C11 179.71(16) . . . . ?
C7 C8 C9 C10 0.2(3) . . . . ?
C8 C7 C12 N1 179.97(16) . . . . ?
C8 C7 C12 C11 0.9(3) . . . . ?
C8 C9 C10 C11 0.1(3) . . . . ?
C9 C10 C11 C12 0.1(3) . . . . ?
C10 C11 C12 N1 -179.44(17) . . . . ?
C10 C11 C12 C7 -0.6(3) . . . . ?
C12 N1 C1 C2 176.98(17) . . . . ?
C12 N1 C1 C6 -0.30(19) . . . . ?
C12 N1 C13 C14 124.9(2) . . . . ?
C12 N1 C13 C18 -53.3(3) . . . . ?
C12 C7 C8 C9 -0.7(3) . . . . ?
C13 N1 C1 C2 -3.6(3) . . . . ?
C13 N1 C1 C6 179.08(15) . . . . ?
C13 N1 C12 C7 -178.41(15) . . . . ?
C13 N1 C12 C11 0.6(3) . . . . ?
C13 C14 C15 C16 -0.6(3) . . . . ?
C14 C13 C18 C17 1.9(3) . . . . ?
C14 C15 C16 C17 5.5(3) . . . . ?
C14 C15 C16 C19 -178.33(17) . . . . ?
C15 C16 C17 O1 171.91(16) . . . . ?
C15 C16 C17 C18 -7.0(3) . . . . ?
C15 C16 C19 C20 -162.78(18) . . . . ?
C15 C16 C19 C23 17.5(3) . . . . ?
C16 C17 C18 C13 3.5(3) . . . . ?
C16 C19 C20 C21 -7.9(3) . . . . ?
C16 C19 C20 C22 171.89(16) . . . . ?
C16 C19 C23 C24 -172.09(16) . . . . ?
C16 C19 C23 C28 12.3(3) . . . . ?
C17 O1 C21 O2 -167.14(17) . . . . ?
C17 O1 C21 C20 15.6(2) . . . . ?
C17 C16 C19 C20 13.3(2) . . . . ?
C17 C16 C19 C23 -166.48(16) . . . . ?
C18 C13 C14 C15 -3.3(3) . . . . ?
C19 C16 C17 O1 -4.5(3) . . . . ?
C19 C16 C17 C18 176.54(17) . . . . ?
C19 C20 C21 O1 -6.1(3) . . . . ?
C19 C20 C21 O2 177.0(2) . . . . ?
C19 C20 C22 O4 0.6(3) . . . . ?
C19 C20 C22 O3 -177.7(2) . . . . ?
C19 C23 C24 O4 -0.3(3) . . . . ?
C19 C23 C24 C25 179.39(17) . . . . ?
C19 C23 C28 C27 -179.25(18) . . . . ?
C20 C19 C23 C24 8.2(3) . . . . ?
C20 C19 C23 C28 -167.48(18) . . . . ?
C21 O1 C17 C16 -10.5(3) . . . . ?
C21 O1 C17 C18 168.45(16) . . . . ?
C21 C20 C22 O4 -179.58(16) . . . . ?
C21 C20 C22 O3 2.1(3) . . . . ?
C22 O4 C24 C23 -7.9(3) . . . . ?
C22 O4 C24 C25 172.34(16) . . . . ?
C22 C20 C21 O1 174.02(15) . . . . ?
C22 C20 C21 O2 -2.8(3) . . . . ?
C23 C19 C20 C21 171.82(16) . . . . ?
C23 C19 C20 C22 -8.3(3) . . . . ?
C23 C24 C25 C26 0.5(3) . . . . ?
C24 O4 C22 O3 -173.83(18) . . . . ?
C24 O4 C22 C20 7.7(3) . . . . ?
C24 C23 C28 C27 5.0(3) . . . . ?
C24 C25 C26 N2 -177.6(2) . . . . ?
C24 C25 C26 C27 3.1(3) . . . . ?
C25 C26 C27 C28 -2.5(3) . . . . ?
C26 N2 C29 C30 82.3(3) . . . . ?
C26 N2 C31 C32 108.3(3) . . . . ?
C26 N2 C33 C34 -91.9(3) . . . . ?
C26 C27 C28 C23 -1.7(3) . . . . ?
C28 C23 C24 O4 175.90(16) . . . . ?
C28 C23 C24 C25 -4.4(3) . . . . ?
C29 N2 C26 C25 177.6(2) . . . . ?
C29 N2 C26 C27 -3.1(3) . . . . ?
C29 N2 C31 C32 -101.8(3) . . . . ?
C29 N2 C33 C34 100.9(3) . . . . ?
C31 N2 C26 C25 -35.1(3) . . . . ?
C31 N2 C26 C27 144.2(3) . . . . ?
C31 N2 C29 C30 -65.3(3) . . . . ?
C33 N2 C26 C25 11.5(4) . . . . ?
C33 N2 C26 C27 -169.2(2) . . . . ?
C33 N2 C29 C30 -110.6(2) . . . . ?
