#------------------------------------------------------------------------------
#$Date: 2021-06-05 21:42:43 +0300 (Sat, 05 Jun 2021) $
#$Revision: 266045 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/71/7707136.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_7707136
loop_
_publ_author_name
'Pitarch-Jarque, Javier'
'Zaragozá, Ramón J'
'Ballesteros, Rafael'
'Abarca, Belen'
'Garcia-España, Enrique'
'Verdejo, Begoña'
'Ballesteros-Garrido, Rafael'
_publ_section_title
;
 About the relevance of anion-π interactions in water.
;
_journal_issue                   20
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6834
_journal_page_last               6839
_journal_paper_doi               10.1039/d1dt00771h
_journal_volume                  50
_journal_year                    2021
_chemical_formula_moiety         '3(Br), 2(H2 O), C36 H30 N3'
_chemical_formula_sum            'C36 H34 Br3 N3 O2'
_chemical_formula_weight         780.39
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2019-07-09
_audit_creation_method
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_audit_update_record
;
2019-07-09 deposited with the CCDC.	2021-04-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 99.230(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.4720(4)
_cell_length_b                   29.1025(13)
_cell_length_c                   11.8612(7)
_cell_measurement_reflns_used    3649
_cell_measurement_temperature    120.00(10)
_cell_measurement_theta_max      27.4450
_cell_measurement_theta_min      3.7410
_cell_volume                     3227.3(3)
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_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_environment      N~2~
_diffrn_ambient_temperature      120.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0133
_diffrn_detector_type            Sapphire3
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     62.00  95.00   0.75   25.00    --   20.73 178.00  60.00   44
  2  ω    -20.00  41.50   0.75   25.00    --   20.73 -99.00  60.00   82
  3  ω    -51.00  93.00   0.75   25.00    --   20.73   0.00  60.00  192
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'SuperNova, Single source at offset, Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0270462000
_diffrn_orient_matrix_UB_12      0.0217354000
_diffrn_orient_matrix_UB_13      -0.0200547000
_diffrn_orient_matrix_UB_21      0.0373908000
_diffrn_orient_matrix_UB_22      -0.0018007000
_diffrn_orient_matrix_UB_23      -0.0471070000
_diffrn_orient_matrix_UB_31      -0.0602271000
_diffrn_orient_matrix_UB_32      -0.0108385000
_diffrn_orient_matrix_UB_33      -0.0324562000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0355
_diffrn_reflns_av_unetI/netI     0.0555
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            14239
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.998
_diffrn_reflns_theta_min         3.309
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    3.788
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.94375
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.606
_exptl_crystal_description       block
_exptl_crystal_F_000             1568
_exptl_crystal_preparation       Luminescent
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: water, methanol'
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.044
_refine_diff_density_max         2.088
_refine_diff_density_min         -1.001
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     403
_refine_ls_number_reflns         6331
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0682
_refine_ls_R_factor_gt           0.0462
_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)+(0.0427P)²+4.2622P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0984
_refine_ls_wR_factor_ref         0.1081
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4887
_reflns_number_total             6331
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt00771h2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7707136--7707138.cif.'
_cod_database_code               7707136
_shelx_shelxl_version_number     2014/7
_chemical_oxdiff_usercomment     'raf qui I 1'
_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 99.76
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     27.42
_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,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C4) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.01
3.a Free rotating group:
 O2(H2a,H2b), O1(H1a,H1b)
3.b Secondary CH2 refined with riding coordinates:
 C7(H7a,H7b), C27(H27a,H27b), C17(H17a,H17b)
3.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C18(H18), C6(H6), C32(H32), C28(H28), C19(H19), C30(H30), C8(H8),
 C4(H4), C33(H33), C35(H35), C34(H34), C9(H9), C29(H29), C10(H10), C23(H23),
 C25(H25), C12(H12), C24(H24), C13(H13), C15(H15), C22(H22), C14(H14), C20(H20)
;
_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 1.252
_oxdiff_exptl_absorpt_empirical_full_min 0.880
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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
Br2 Br 0.33253(4) 0.94565(2) 0.48439(4) 0.02777(12) Uani 1 1 d . . . . .
Br3 Br -0.01417(5) 0.96633(2) 0.76400(4) 0.03591(14) Uani 1 1 d . . . . .
Br1 Br 0.62099(5) 0.77335(2) 0.86800(4) 0.03824(14) Uani 1 1 d . . . . .
O2 O 0.2374(3) 0.89792(11) 0.7117(3) 0.0384(8) Uani 1 1 d . . . . .
H2A H 0.1660 0.9132 0.7258 0.058 Uiso 1 1 d G . . . .
H2B H 0.2591 0.9065 0.6482 0.058 Uiso 1 1 d G . . . .
N20 N 0.4389(3) 0.62106(11) 0.8790(3) 0.0202(7) Uani 1 1 d . . . . .
N19 N 0.5531(3) 0.75849(12) 0.5143(3) 0.0237(8) Uani 1 1 d . . . . .
N18 N 0.8532(3) 0.53576(11) 0.5997(3) 0.0220(7) Uani 1 1 d . . . . .
O1 O 0.2858(4) 0.80899(13) 0.7999(4) 0.0528(10) Uani 1 1 d . . . . .
H1A H 0.2887 0.8351 0.7687 0.079 Uiso 1 1 d G . . . .
H1B H 0.3698 0.7980 0.8145 0.079 Uiso 1 1 d G . . . .
C2 C 0.6299(4) 0.63172(14) 0.5066(3) 0.0225(9) Uani 1 1 d . . . . .
H2 H 0.6411 0.6285 0.4305 0.027 Uiso 1 1 calc R . . . .
C18 C 0.4285(5) 0.77854(16) 0.5234(4) 0.0305(10) Uani 1 1 d . . . . .
H18 H 0.3437 0.7630 0.4972 0.037 Uiso 1 1 calc R . . . .
C6 C 0.6369(4) 0.59913(14) 0.6936(3) 0.0208(9) Uani 1 1 d . . . . .
H6 H 0.6527 0.5742 0.7432 0.025 Uiso 1 1 calc R . . . .
C32 C 0.0444(4) 0.63111(16) 0.8205(4) 0.0294(10) Uani 1 1 d . . . . .
H32 H -0.0361 0.6142 0.8300 0.035 Uiso 1 1 calc R . . . .
C5 C 0.5922(4) 0.64101(14) 0.7327(3) 0.0214(9) Uani 1 1 d . . . . .
C28 C 0.4551(4) 0.58046(14) 0.9326(3) 0.0231(9) Uani 1 1 d . . . . .
H28 H 0.5468 0.5687 0.9540 0.028 Uiso 1 1 calc R . . . .
C1 C 0.6581(4) 0.59444(14) 0.5812(4) 0.0217(9) Uani 1 1 d . . . . .
C7 C 0.7084(4) 0.54904(14) 0.5389(4) 0.0256(10) Uani 1 1 d . . . . .
H7A H 0.6404 0.5252 0.5499 0.031 Uiso 1 1 calc R . . . .
H7B H 0.7111 0.5513 0.4577 0.031 Uiso 1 1 calc R . . . .
C36 C 0.3035(4) 0.63943(14) 0.8436(3) 0.0228(9) Uani 1 1 d . . . . .
C19 C 0.4225(5) 0.82188(16) 0.5709(4) 0.0362(11) Uani 1 1 d . . . . .
H19 H 0.3345 0.8354 0.5745 0.043 Uiso 1 1 calc R . . . .
C27 C 0.5707(4) 0.64560(14) 0.8561(3) 0.0227(9) Uani 1 1 d . . . . .
H27A H 0.6535 0.6331 0.9054 0.027 Uiso 1 1 calc R . . . .
H27B H 0.5633 0.6779 0.8745 0.027 Uiso 1 1 calc R . . . .
C31 C 0.1830(4) 0.61362(14) 0.8621(3) 0.0212(9) Uani 1 1 d . . . . .
C26 C 0.6822(4) 0.78036(15) 0.5554(4) 0.0275(10) Uani 1 1 d . . . . .
C3 C 0.5852(4) 0.67387(14) 0.5452(4) 0.0234(9) Uani 1 1 d . . . . .
C30 C 0.2041(4) 0.57135(15) 0.9218(3) 0.0242(9) Uani 1 1 d . . . . .
H30 H 0.1257 0.5545 0.9369 0.029 Uiso 1 1 calc R . . . .
C8 C 0.8596(4) 0.50527(15) 0.6833(4) 0.0280(10) Uani 1 1 d . . . . .
H8 H 0.7746 0.4939 0.7021 0.034 Uiso 1 1 calc R . . . .
C4 C 0.5700(4) 0.67817(13) 0.6585(3) 0.0216(9) Uani 1 1 d . U . . .
H4 H 0.5445 0.7064 0.6857 0.026 Uiso 1 1 calc R . . . .
C33 C 0.0287(5) 0.67248(18) 0.7668(4) 0.0384(12) Uani 1 1 d . . . . .
H33 H -0.0622 0.6834 0.7379 0.046 Uiso 1 1 calc R . . . .
C35 C 0.2853(5) 0.68335(16) 0.7922(4) 0.0298(10) Uani 1 1 d . . . . .
H35 H 0.3641 0.7014 0.7839 0.036 Uiso 1 1 calc R . . . .
C34 C 0.1496(5) 0.69882(17) 0.7549(4) 0.0366(12) Uani 1 1 d . . . . .
H34 H 0.1370 0.7276 0.7208 0.044 Uiso 1 1 calc R . . . .
C9 C 0.9880(5) 0.48959(16) 0.7441(4) 0.0308(10) Uani 1 1 d . . . . .
H9 H 0.9895 0.4685 0.8031 0.037 Uiso 1 1 calc R . . . .
C29 C 0.3391(4) 0.55531(14) 0.9571(4) 0.0257(9) Uani 1 1 d . . . . .
H29 H 0.3534 0.5278 0.9973 0.031 Uiso 1 1 calc R . . . .
C10 C 1.1124(5) 0.50607(15) 0.7148(4) 0.0282(10) Uani 1 1 d . . . . .
H10 H 1.1996 0.4951 0.7525 0.034 Uiso 1 1 calc R . . . .
C11 C 1.1104(4) 0.53927(14) 0.6289(4) 0.0241(9) Uani 1 1 d . . . . .
C21 C 0.6771(5) 0.82439(15) 0.6057(4) 0.0327(11) Uani 1 1 d . . . . .
C17 C 0.5496(5) 0.71284(14) 0.4597(4) 0.0269(10) Uani 1 1 d . . . . .
H17A H 0.6174 0.7124 0.4065 0.032 Uiso 1 1 calc R . . . .
H17B H 0.4550 0.7077 0.4164 0.032 Uiso 1 1 calc R . . . .
C16 C 0.9763(4) 0.55494(14) 0.5699(3) 0.0221(9) Uani 1 1 d . . . . .
C23 C 0.9348(6) 0.8268(2) 0.6355(4) 0.0484(15) Uani 1 1 d . . . . .
H23 H 1.0204 0.8417 0.6627 0.058 Uiso 1 1 calc R . . . .
C25 C 0.8138(4) 0.75992(18) 0.5436(4) 0.0352(11) Uani 1 1 d . . . . .
H25 H 0.8168 0.7312 0.5097 0.042 Uiso 1 1 calc R . . . .
C12 C 1.2376(5) 0.55816(16) 0.6008(4) 0.0331(11) Uani 1 1 d . . . . .
H12 H 1.3258 0.5478 0.6379 0.040 Uiso 1 1 calc R . . . .
C24 C 0.9372(5) 0.7834(2) 0.5830(4) 0.0439(13) Uani 1 1 d . . . . .
H24 H 1.0247 0.7703 0.5751 0.053 Uiso 1 1 calc R . . . .
C13 C 1.2316(5) 0.59169(17) 0.5193(4) 0.0402(12) Uani 1 1 d . . . . .
H13 H 1.3154 0.6045 0.5018 0.048 Uiso 1 1 calc R . . . .
C15 C 0.9724(5) 0.58878(15) 0.4866(4) 0.0309(10) Uani 1 1 d . . . . .
H15 H 0.8852 0.5992 0.4476 0.037 Uiso 1 1 calc R . . . .
C22 C 0.8098(6) 0.84695(19) 0.6468(4) 0.0466(14) Uani 1 1 d . . . . .
H22 H 0.8096 0.8756 0.6814 0.056 Uiso 1 1 calc R . . . .
C14 C 1.0979(5) 0.60670(16) 0.4624(4) 0.0396(12) Uani 1 1 d . . . . .
H14 H 1.0946 0.6294 0.4068 0.048 Uiso 1 1 calc R . . . .
C20 C 0.5453(5) 0.84450(16) 0.6120(4) 0.0390(12) Uani 1 1 d . . . . .
H20 H 0.5413 0.8735 0.6444 0.047 Uiso 1 1 calc R . . . .
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'
Br Br -0.2901 2.4595 '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
H2A O2 H2B 109.5 . . ?
C28 N20 C36 120.8(3) . . ?
C28 N20 C27 118.1(3) . . ?
C36 N20 C27 121.1(3) . . ?
C18 N19 C26 120.6(4) . . ?
C18 N19 C17 118.0(4) . . ?
C26 N19 C17 121.4(3) . . ?
C8 N18 C7 117.5(4) . . ?
C8 N18 C16 121.4(3) . . ?
C16 N18 C7 121.1(3) . . ?
H1A O1 H1B 109.5 . . ?
C1 C2 H2 119.7 . . ?
C1 C2 C3 120.7(4) . . ?
C3 C2 H2 119.7 . . ?
N19 C18 H18 119.2 . . ?
N19 C18 C19 121.6(4) . . ?
C19 C18 H18 119.2 . . ?
C5 C6 H6 119.9 . . ?
C1 C6 H6 119.9 . . ?
C1 C6 C5 120.3(4) . . ?
C31 C32 H32 119.8 . . ?
C33 C32 H32 119.8 . . ?
C33 C32 C31 120.4(4) . . ?
C6 C5 C27 119.5(4) . . ?
C4 C5 C6 119.6(4) . . ?
C4 C5 C27 120.9(4) . . ?
N20 C28 H28 119.0 . . ?
N20 C28 C29 122.0(4) . . ?
C29 C28 H28 119.0 . . ?
C2 C1 C7 120.3(4) . . ?
C6 C1 C2 119.4(4) . . ?
C6 C1 C7 120.3(4) . . ?
N18 C7 C1 112.3(3) . . ?
N18 C7 H7A 109.2 . . ?
N18 C7 H7B 109.2 . . ?
C1 C7 H7A 109.2 . . ?
C1 C7 H7B 109.2 . . ?
H7A C7 H7B 107.9 . . ?
N20 C36 C31 118.5(4) . . ?
N20 C36 C35 121.4(4) . . ?
C31 C36 C35 120.1(4) . . ?
C18 C19 H19 120.0 . . ?
C20 C19 C18 119.9(4) . . ?
C20 C19 H19 120.0 . . ?
N20 C27 C5 112.2(3) . . ?
N20 C27 H27A 109.2 . . ?
N20 C27 H27B 109.2 . . ?
C5 C27 H27A 109.2 . . ?
C5 C27 H27B 109.2 . . ?
H27A C27 H27B 107.9 . . ?
C36 C31 C32 118.7(4) . . ?
C36 C31 C30 119.1(4) . . ?
C30 C31 C32 122.2(4) . . ?
N19 C26 C21 118.2(4) . . ?
N19 C26 C25 120.8(4) . . ?
C25 C26 C21 121.0(4) . . ?
C2 C3 C17 118.7(4) . . ?
C4 C3 C2 118.9(4) . . ?
C4 C3 C17 122.3(4) . . ?
C31 C30 H30 120.0 . . ?
C29 C30 C31 120.1(4) . . ?
C29 C30 H30 120.0 . . ?
N18 C8 H8 118.7 . . ?
N18 C8 C9 122.7(4) . . ?
C9 C8 H8 118.7 . . ?
C5 C4 H4 119.4 . . ?
C3 C4 C5 121.2(4) . . ?
C3 C4 H4 119.4 . . ?
C32 C33 H33 120.0 . . ?
C32 C33 C34 120.1(4) . . ?
C34 C33 H33 120.0 . . ?
C36 C35 H35 120.7 . . ?
C34 C35 C36 118.7(4) . . ?
C34 C35 H35 120.7 . . ?
C33 C34 H34 119.1 . . ?
C35 C34 C33 121.9(4) . . ?
C35 C34 H34 119.1 . . ?
C8 C9 H9 120.9 . . ?
C10 C9 C8 118.2(4) . . ?
C10 C9 H9 120.9 . . ?
C28 C29 H29 120.3 . . ?
C30 C29 C28 119.3(4) . . ?
C30 C29 H29 120.3 . . ?
C9 C10 H10 119.5 . . ?
C9 C10 C11 121.0(4) . . ?
C11 C10 H10 119.5 . . ?
C10 C11 C16 119.0(4) . . ?
C10 C11 C12 121.8(4) . . ?
C12 C11 C16 119.2(4) . . ?
C26 C21 C22 118.0(5) . . ?
C20 C21 C26 119.6(4) . . ?
C20 C21 C22 122.3(5) . . ?
N19 C17 C3 113.0(3) . . ?
N19 C17 H17A 109.0 . . ?
N19 C17 H17B 109.0 . . ?
C3 C17 H17A 109.0 . . ?
C3 C17 H17B 109.0 . . ?
H17A C17 H17B 107.8 . . ?
N18 C16 C11 117.8(4) . . ?
N18 C16 C15 122.5(4) . . ?
C15 C16 C11 119.7(4) . . ?
C24 C23 H23 119.7 . . ?
C22 C23 H23 119.7 . . ?
C22 C23 C24 120.6(5) . . ?
C26 C25 H25 120.8 . . ?
C24 C25 C26 118.4(5) . . ?
C24 C25 H25 120.8 . . ?
C11 C12 H12 119.9 . . ?
C13 C12 C11 120.3(4) . . ?
C13 C12 H12 119.9 . . ?
C23 C24 H24 119.2 . . ?
C25 C24 C23 121.6(5) . . ?
C25 C24 H24 119.2 . . ?
C12 C13 H13 120.2 . . ?
C12 C13 C14 119.6(4) . . ?
C14 C13 H13 120.2 . . ?
C16 C15 H15 120.2 . . ?
C14 C15 C16 119.6(4) . . ?
C14 C15 H15 120.2 . . ?
C21 C22 H22 119.8 . . ?
C23 C22 C21 120.3(5) . . ?
C23 C22 H22 119.8 . . ?
C13 C14 H14 119.1 . . ?
C15 C14 C13 121.7(5) . . ?
C15 C14 H14 119.1 . . ?
C19 C20 C21 120.1(5) . . ?
C19 C20 H20 120.0 . . ?
C21 C20 H20 120.0 . . ?
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
O2 H2A 0.8487 . ?
O2 H2B 0.8502 . ?
N20 C28 1.339(5) . ?
N20 C36 1.391(5) . ?
N20 C27 1.500(5) . ?
N19 C18 1.337(5) . ?
N19 C26 1.395(5) . ?
N19 C17 1.476(5) . ?
N18 C7 1.495(5) . ?
N18 C8 1.325(5) . ?
N18 C16 1.388(5) . ?
O1 H1A 0.8486 . ?
O1 H1B 0.8494 . ?
C2 H2 0.9300 . ?
C2 C1 1.399(6) . ?
C2 C3 1.399(6) . ?
C18 H18 0.9300 . ?
C18 C19 1.386(6) . ?
C6 H6 0.9300 . ?
C6 C5 1.394(5) . ?
C6 C1 1.386(6) . ?
C32 H32 0.9300 . ?
C32 C31 1.421(5) . ?
C32 C33 1.359(6) . ?
C5 C27 1.516(6) . ?
C5 C4 1.388(5) . ?
C28 H28 0.9300 . ?
C28 C29 1.390(6) . ?
C1 C7 1.517(5) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C36 C31 1.413(6) . ?
C36 C35 1.415(6) . ?
C19 H19 0.9300 . ?
C19 C20 1.357(7) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C31 C30 1.418(6) . ?
C26 C21 1.417(6) . ?
C26 C25 1.408(6) . ?
C3 C4 1.380(6) . ?
C3 C17 1.523(6) . ?
C30 H30 0.9300 . ?
C30 C29 1.363(6) . ?
C8 H8 0.9300 . ?
C8 C9 1.388(6) . ?
C4 H4 0.9300 . ?
C33 H33 0.9300 . ?
C33 C34 1.403(7) . ?
C35 H35 0.9300 . ?
C35 C34 1.367(6) . ?
C34 H34 0.9300 . ?
C9 H9 0.9300 . ?
C9 C10 1.368(6) . ?
C29 H29 0.9300 . ?
C10 H10 0.9300 . ?
C10 C11 1.402(6) . ?
C11 C16 1.423(6) . ?
C11 C12 1.412(6) . ?
C21 C22 1.433(7) . ?
C21 C20 1.392(7) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C16 C15 1.391(6) . ?
C23 H23 0.9300 . ?
C23 C24 1.412(8) . ?
C23 C22 1.346(8) . ?
C25 H25 0.9300 . ?
C25 C24 1.370(7) . ?
C12 H12 0.9300 . ?
C12 C13 1.368(7) . ?
C24 H24 0.9300 . ?
C13 H13 0.9300 . ?
C13 C14 1.406(7) . ?
C15 H15 0.9300 . ?
C15 C14 1.370(6) . ?
C22 H22 0.9300 . ?
C14 H14 0.9300 . ?
C20 H20 0.9300 . ?
