#------------------------------------------------------------------------------
#$Date: 2018-08-22 00:25:37 +0300 (Wed, 22 Aug 2018) $
#$Revision: 210024 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/30/23/4302366.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_4302366
loop_
_publ_author_name
'Otero, Antonio'
'Fernández-Baeza, Juan'
'Tejeda, Juan'
'Lara-Sánchez, Agustín'
'Sánchez-Molina, Margarita'
'Franco, Sonia'
'López-Solera, Isabel'
'Rodríguez, Ana M'
'Sánchez-Barba, Luis F'
'Morante-Zarcero, Sonia'
'Garcés, Andrés'
_publ_section_title
;
 On the Search for NNO-Donor Enantiopure Scorpionate Ligands and Their
 Coordination to Group 4 Metals
;
_journal_coden_ASTM              INOCAJ
_journal_issue                   12
_journal_name_full               'Inorganic chemistry'
_journal_page_first              5540
_journal_page_last               5554
_journal_paper_doi               10.1021/ic900352e
_journal_volume                  48
_journal_year                    2009
_chemical_absolute_configuration rm
_chemical_formula_sum            'C21 H30 N4 O'
_chemical_formula_weight         354.49
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 99.851(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.516(2)
_cell_length_b                   13.671(3)
_cell_length_c                   13.296(3)
_cell_measurement_temperature    180(2)
_cell_volume                     2062.4(7)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1994
_diffrn_reflns_av_sigmaI/netI    0.3441
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            18402
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.55
_exptl_absorpt_coefficient_mu    0.072
_exptl_absorpt_correction_T_max  0.9957
_exptl_absorpt_correction_T_min  0.9690
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.142
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             768
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.39
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.159
_refine_diff_density_min         -0.193
_refine_diff_density_rms         0.042
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.13(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.646
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     483
_refine_ls_number_reflns         7223
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.646
_refine_ls_R_factor_all          0.2346
_refine_ls_R_factor_gt           0.0634
_refine_ls_shift/su_max          0.019
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0434P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1260
_refine_ls_wR_factor_ref         0.1742
_reflns_number_gt                1697
_reflns_number_total             7223
_reflns_threshold_expression     >2sigma(I)
_cod_duplicate_entry             4338575
_cod_data_source_file            ic900352e_si_001_5.cif
_cod_data_source_block           6
_cod_original_cell_volume        2062.3(7)
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               4302366
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.6277(6) 0.4440(6) 0.3742(4) 0.067(2) Uani 1 1 d . . .
N2 N 0.6110(5) 0.3642(5) 0.3138(4) 0.0587(18) Uani 1 1 d . . .
N3 N 0.5081(5) 0.4620(6) 0.5038(5) 0.0652(19) Uani 1 1 d . . .
N4 N 0.5374(5) 0.5294(5) 0.5847(5) 0.067(2) Uani 1 1 d . . .
O1 O 0.4497(4) 0.5486(4) 0.2360(3) 0.0718(16) Uani 1 1 d . . .
H1 H 0.5040 0.5189 0.2138 0.108 Uiso 1 1 calc R . .
C1 C 0.7171(8) 0.3296(7) 0.3074(6) 0.069(2) Uani 1 1 d . . .
C2 C 0.8021(7) 0.3894(7) 0.3655(6) 0.075(3) Uani 1 1 d . . .
H2 H 0.8850 0.3800 0.3738 0.090 Uiso 1 1 calc R . .
C3 C 0.7473(8) 0.4632(8) 0.4082(6) 0.070(2) Uani 1 1 d . . .
C4 C 0.7901(6) 0.5465(7) 0.4769(6) 0.091(3) Uani 1 1 d . . .
H4C H 0.8735 0.5366 0.5056 0.137 Uiso 1 1 calc R . .
H4D H 0.7441 0.5499 0.5324 0.137 Uiso 1 1 calc R . .
H4E H 0.7809 0.6076 0.4379 0.137 Uiso 1 1 calc R . .
C5 C 0.7308(6) 0.2407(6) 0.2454(6) 0.077(3) Uani 1 1 d . . .
H5A H 0.7303 0.2597 0.1743 0.116 Uiso 1 1 calc R . .
H5B H 0.6654 0.1956 0.2488 0.116 Uiso 1 1 calc R . .
H5C H 0.8056 0.2084 0.2725 0.116 Uiso 1 1 calc R . .
C6 C 0.5052(7) 0.4808(8) 0.6643(6) 0.072(3) Uani 1 1 d . . .
C7 C 0.4555(7) 0.3909(7) 0.6339(7) 0.068(3) Uani 1 1 d . . .
H7 H 0.4252 0.3451 0.6765 0.082 Uiso 1 1 calc R . .
C8 C 0.4577(7) 0.3797(7) 0.5330(7) 0.068(2) Uani 1 1 d . . .
C9 C 0.5255(6) 0.5329(7) 0.7655(5) 0.081(3) Uani 1 1 d . . .
H9A H 0.5666 0.5947 0.7590 0.122 Uiso 1 1 calc R . .
H9B H 0.5735 0.4917 0.8169 0.122 Uiso 1 1 calc R . .
H9C H 0.4495 0.5462 0.7865 0.122 Uiso 1 1 calc R . .
C10 C 0.4168(6) 0.2919(7) 0.4660(5) 0.084(3) Uani 1 1 d . . .
H10A H 0.4825 0.2672 0.4353 0.126 Uiso 1 1 calc R . .
H10B H 0.3521 0.3116 0.4120 0.126 Uiso 1 1 calc R . .
H10C H 0.3894 0.2405 0.5076 0.126 Uiso 1 1 calc R . .
C11 C 0.5318(6) 0.4992(6) 0.4057(5) 0.066(2) Uani 1 1 d . . .
H11 H 0.5571 0.5690 0.4152 0.079 Uiso 1 1 calc R . .
C12 C 0.4189(6) 0.4952(7) 0.3229(6) 0.075(3) Uani 1 1 d . . .
H12 H 0.3948 0.4264 0.3044 0.090 Uiso 1 1 calc R . .
C13 C 0.3214(8) 0.5518(8) 0.3564(5) 0.073(3) Uani 1 1 d . . .
C14 C 0.3284(7) 0.6578(7) 0.3748(6) 0.071(2) Uani 1 1 d . . .
H14 H 0.4009 0.6915 0.3605 0.086 Uiso 1 1 calc R . .
C15 C 0.2937(7) 0.6775(8) 0.4825(6) 0.103(3) Uani 1 1 d . . .
H15A H 0.3187 0.6256 0.5336 0.124 Uiso 1 1 calc R . .
H15B H 0.3153 0.7433 0.5106 0.124 Uiso 1 1 calc R . .
C16 C 0.1639(7) 0.6682(9) 0.4265(6) 0.090(3) Uani 1 1 d . . .
H16 H 0.1058 0.7111 0.4532 0.108 Uiso 1 1 calc R . .
C17 C 0.1307(8) 0.5631(8) 0.4146(7) 0.105(3) Uani 1 1 d . . .
H17A H 0.0557 0.5565 0.3661 0.126 Uiso 1 1 calc R . .
H17B H 0.1189 0.5362 0.4813 0.126 Uiso 1 1 calc R . .
C18 C 0.2273(8) 0.5055(7) 0.3752(6) 0.087(3) Uani 1 1 d . . .
H18 H 0.2196 0.4369 0.3645 0.104 Uiso 1 1 calc R . .
C19 C 0.2069(7) 0.7063(8) 0.3284(7) 0.082(3) Uani 1 1 d . . .
C20 C 0.2176(7) 0.8181(8) 0.3297(6) 0.113(4) Uani 1 1 d . . .
H20A H 0.1396 0.8472 0.3080 0.170 Uiso 1 1 calc R . .
H20B H 0.2703 0.8385 0.2829 0.170 Uiso 1 1 calc R . .
H20C H 0.2499 0.8402 0.3990 0.170 Uiso 1 1 calc R . .
C21 C 0.1411(6) 0.6735(7) 0.2255(5) 0.088(3) Uani 1 1 d . . .
H21A H 0.1719 0.7083 0.1712 0.133 Uiso 1 1 calc R . .
H21B H 0.0570 0.6880 0.2209 0.133 Uiso 1 1 calc R . .
H21C H 0.1518 0.6029 0.2178 0.133 Uiso 1 1 calc R . .
N5 N 0.5026(6) 0.3619(6) 0.0168(5) 0.0684(19) Uani 1 1 d . . .
N6 N 0.5410(6) 0.4373(5) 0.0814(4) 0.069(2) Uani 1 1 d . . .
N7 N 0.3047(6) 0.3663(7) -0.0803(5) 0.076(2) Uani 1 1 d . . .
N8 N 0.2678(5) 0.2970(6) -0.1585(6) 0.078(2) Uani 1 1 d . . .
O2 O 0.4092(4) 0.2795(4) 0.1850(3) 0.0741(17) Uani 1 1 d . . .
H2A H 0.4794 0.2986 0.1917 0.111 Uiso 1 1 calc R . .
C22 C 0.6510(8) 0.4542(8) 0.0667(6) 0.074(3) Uani 1 1 d . . .
C23 C 0.6816(7) 0.3870(7) -0.0047(6) 0.077(3) Uani 1 1 d . . .
H23 H 0.7556 0.3836 -0.0269 0.092 Uiso 1 1 calc R . .
C24 C 0.5856(8) 0.3265(8) -0.0374(6) 0.078(3) Uani 1 1 d . . .
C25 C 0.7256(7) 0.5344(7) 0.1271(6) 0.088(3) Uani 1 1 d . . .
H25A H 0.6804 0.5653 0.1746 0.132 Uiso 1 1 calc R . .
H25B H 0.7465 0.5838 0.0798 0.132 Uiso 1 1 calc R . .
H25C H 0.7976 0.5055 0.1655 0.132 Uiso 1 1 calc R . .
C26 C 0.5630(6) 0.2436(7) -0.1111(6) 0.093(3) Uani 1 1 d . . .
H26A H 0.5022 0.2626 -0.1687 0.140 Uiso 1 1 calc R . .
H26B H 0.5361 0.1866 -0.0768 0.140 Uiso 1 1 calc R . .
H26C H 0.6359 0.2273 -0.1361 0.140 Uiso 1 1 calc R . .
C27 C 0.2028(8) 0.3570(10) -0.2293(7) 0.093(4) Uani 1 1 d . . .
C28 C 0.2022(7) 0.4533(9) -0.1984(7) 0.091(3) Uani 1 1 d . . .
H28 H 0.1632 0.5060 -0.2367 0.110 Uiso 1 1 calc R . .
C29 C 0.2682(7) 0.4592(9) -0.1022(7) 0.079(3) Uani 1 1 d . . .
C30 C 0.1463(7) 0.3056(9) -0.3295(6) 0.130(4) Uani 1 1 d . . .
H30A H 0.1416 0.2351 -0.3176 0.195 Uiso 1 1 calc R . .
H30B H 0.1947 0.3175 -0.3822 0.195 Uiso 1 1 calc R . .
H30C H 0.0669 0.3317 -0.3523 0.195 Uiso 1 1 calc R . .
C31 C 0.2962(7) 0.5482(7) -0.0358(6) 0.100(3) Uani 1 1 d . . .
H31A H 0.3817 0.5583 -0.0216 0.150 Uiso 1 1 calc R . .
H31B H 0.2671 0.5386 0.0286 0.150 Uiso 1 1 calc R . .
H31C H 0.2579 0.6056 -0.0711 0.150 Uiso 1 1 calc R . .
C32 C 0.3822(6) 0.3236(7) 0.0080(5) 0.068(2) Uani 1 1 d . . .
H32 H 0.3857 0.2515 -0.0039 0.081 Uiso 1 1 calc R . .
C33 C 0.3368(6) 0.3389(7) 0.1103(5) 0.074(3) Uani 1 1 d . . .
H33 H 0.3409 0.4094 0.1309 0.088 Uiso 1 1 calc R . .
C34 C 0.2116(7) 0.2994(9) 0.1018(5) 0.077(3) Uani 1 1 d . . .
C35 C 0.1254(8) 0.3604(8) 0.1137(6) 0.095(3) Uani 1 1 d . . .
H35 H 0.1379 0.4287 0.1232 0.114 Uiso 1 1 calc R . .
C36 C 0.0035(7) 0.3131(11) 0.1112(7) 0.125(5) Uani 1 1 d . . .
H36A H -0.0230 0.3256 0.1770 0.150 Uiso 1 1 calc R . .
H36B H -0.0538 0.3443 0.0567 0.150 Uiso 1 1 calc R . .
C37 C 0.0036(8) 0.2068(9) 0.0930(8) 0.103(4) Uani 1 1 d . . .
H37 H -0.0742 0.1731 0.0890 0.123 Uiso 1 1 calc R . .
C38 C 0.0712(6) 0.1868(9) 0.0022(6) 0.112(4) Uani 1 1 d . . .
H38A H 0.0634 0.2394 -0.0498 0.134 Uiso 1 1 calc R . .
H38B H 0.0561 0.1216 -0.0298 0.134 Uiso 1 1 calc R . .
C39 C 0.1869(7) 0.1931(8) 0.0854(6) 0.080(3) Uani 1 1 d . . .
H39 H 0.2545 0.1502 0.0755 0.096 Uiso 1 1 calc R . .
C40 C 0.1095(8) 0.1586(10) 0.1649(8) 0.104(3) Uani 1 1 d . . .
C41 C 0.1376(7) 0.1920(8) 0.2745(6) 0.102(3) Uani 1 1 d . . .
H41A H 0.2089 0.1588 0.3087 0.153 Uiso 1 1 calc R . .
H41B H 0.0716 0.1760 0.3093 0.153 Uiso 1 1 calc R . .
H41C H 0.1505 0.2629 0.2766 0.153 Uiso 1 1 calc R . .
C42 C 0.0973(8) 0.0486(9) 0.1614(8) 0.148(5) Uani 1 1 d . . .
H42A H 0.0364 0.0285 0.2004 0.222 Uiso 1 1 calc R . .
H42B H 0.1726 0.0186 0.1911 0.222 Uiso 1 1 calc R . .
H42C H 0.0749 0.0273 0.0903 0.222 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'
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
N2 N1 C3 112.1(7) . . ?
N2 N1 C11 123.5(7) . . ?
C3 N1 C11 124.2(8) . . ?
C1 N2 N1 106.7(6) . . ?
C8 N3 N4 112.4(6) . . ?
C8 N3 C11 134.2(8) . . ?
N4 N3 C11 113.2(7) . . ?
C6 N4 N3 102.3(7) . . ?
N2 C1 C2 108.7(8) . . ?
N2 C1 C5 120.7(8) . . ?
C2 C1 C5 130.5(9) . . ?
C3 C2 C1 109.3(8) . . ?
C2 C3 N1 103.1(8) . . ?
C2 C3 C4 133.8(8) . . ?
N1 C3 C4 123.1(8) . . ?
N4 C6 C7 111.3(8) . . ?
N4 C6 C9 116.4(9) . . ?
C7 C6 C9 132.3(9) . . ?
C8 C7 C6 108.2(8) . . ?
N3 C8 C7 105.8(8) . . ?
N3 C8 C10 126.3(8) . . ?
C7 C8 C10 127.8(9) . . ?
N1 C11 N3 110.0(6) . . ?
N1 C11 C12 111.2(6) . . ?
N3 C11 C12 110.9(6) . . ?
O1 C12 C13 105.9(7) . . ?
O1 C12 C11 104.9(6) . . ?
C13 C12 C11 110.5(6) . . ?
C18 C13 C14 117.8(8) . . ?
C18 C13 C12 119.5(10) . . ?
C14 C13 C12 122.6(9) . . ?
C13 C14 C15 107.8(8) . . ?
C13 C14 C19 109.2(7) . . ?
C15 C14 C19 86.5(6) . . ?
C16 C15 C14 85.6(6) . . ?
C17 C16 C15 109.7(8) . . ?
C17 C16 C19 110.3(8) . . ?
C15 C16 C19 87.5(7) . . ?
C16 C17 C18 110.2(8) . . ?
C13 C18 C17 119.3(9) . . ?
C21 C19 C20 109.4(8) . . ?
C21 C19 C16 118.3(7) . . ?
C20 C19 C16 111.1(8) . . ?
C21 C19 C14 120.2(8) . . ?
C20 C19 C14 110.5(8) . . ?
C16 C19 C14 85.4(6) . . ?
N6 N5 C24 114.5(7) . . ?
N6 N5 C32 121.3(7) . . ?
C24 N5 C32 124.3(8) . . ?
C22 N6 N5 104.6(7) . . ?
C29 N7 N8 115.3(7) . . ?
C29 N7 C32 132.0(8) . . ?
N8 N7 C32 112.6(8) . . ?
C27 N8 N7 99.4(8) . . ?
N6 C22 C23 109.8(8) . . ?
N6 C22 C25 120.5(9) . . ?
C23 C22 C25 129.6(9) . . ?
C24 C23 C22 108.8(8) . . ?
N5 C24 C23 102.3(8) . . ?
N5 C24 C26 123.4(9) . . ?
C23 C24 C26 134.3(9) . . ?
N8 C27 C28 113.3(9) . . ?
N8 C27 C30 114.8(11) . . ?
C28 C27 C30 131.8(11) . . ?
C29 C28 C27 107.6(10) . . ?
N7 C29 C28 104.3(10) . . ?
N7 C29 C31 127.2(8) . . ?
C28 C29 C31 128.5(11) . . ?
N5 C32 N7 110.9(6) . . ?
N5 C32 C33 109.7(6) . . ?
N7 C32 C33 113.4(6) . . ?
O2 C33 C34 106.3(7) . . ?
O2 C33 C32 106.6(6) . . ?
C34 C33 C32 110.0(6) . . ?
C35 C34 C39 120.2(8) . . ?
C35 C34 C33 119.0(10) . . ?
C39 C34 C33 120.7(8) . . ?
C34 C35 C36 115.6(10) . . ?
C37 C36 C35 113.0(9) . . ?
C36 C37 C40 109.8(9) . . ?
C36 C37 C38 108.2(9) . . ?
C40 C37 C38 87.7(7) . . ?
C37 C38 C39 85.5(6) . . ?
C34 C39 C40 108.1(8) . . ?
C34 C39 C38 105.8(8) . . ?
C40 C39 C38 86.9(6) . . ?
C41 C40 C42 109.6(10) . . ?
C41 C40 C37 118.7(9) . . ?
C42 C40 C37 110.0(9) . . ?
C41 C40 C39 120.5(8) . . ?
C42 C40 C39 109.8(9) . . ?
C37 C40 C39 86.3(8) . . ?
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
N1 N2 1.348(7) . ?
N1 C3 1.399(8) . ?
N1 C11 1.457(8) . ?
N2 C1 1.327(8) . ?
N3 C8 1.353(10) . ?
N3 N4 1.413(8) . ?
N3 C11 1.468(8) . ?
N4 C6 1.353(9) . ?
O1 C12 1.460(8) . ?
C1 C2 1.401(10) . ?
C1 C5 1.492(10) . ?
C2 C3 1.364(10) . ?
C3 C4 1.490(10) . ?
C6 C7 1.385(10) . ?
C6 C9 1.506(10) . ?
C7 C8 1.355(10) . ?
C8 C10 1.520(10) . ?
C11 C12 1.555(8) . ?
C12 C13 1.494(10) . ?
C13 C18 1.316(10) . ?
C13 C14 1.469(11) . ?
C14 C15 1.573(9) . ?
C14 C19 1.575(10) . ?
C15 C16 1.557(10) . ?
C16 C17 1.489(11) . ?
C16 C19 1.561(11) . ?
C17 C18 1.527(10) . ?
C19 C21 1.514(10) . ?
C19 C20 1.534(12) . ?
N5 N6 1.366(8) . ?
N5 C24 1.380(8) . ?
N5 C32 1.469(8) . ?
N6 C22 1.335(9) . ?
N7 C29 1.352(11) . ?
N7 N8 1.417(8) . ?
N7 C32 1.470(8) . ?
N8 C27 1.371(11) . ?
O2 C33 1.434(8) . ?
C22 C23 1.408(10) . ?
C22 C25 1.533(10) . ?
C23 C24 1.389(11) . ?
C24 C26 1.491(10) . ?
C27 C28 1.380(13) . ?
C27 C30 1.547(12) . ?
C28 C29 1.374(10) . ?
C29 C31 1.506(11) . ?
C32 C33 1.553(8) . ?
C33 C34 1.525(10) . ?
C34 C35 1.327(10) . ?
C34 C39 1.490(12) . ?
C35 C36 1.541(11) . ?
C36 C37 1.473(13) . ?
C37 C40 1.561(12) . ?
C37 C38 1.569(10) . ?
C38 C39 1.583(9) . ?
C39 C40 1.568(12) . ?
C40 C41 1.508(11) . ?
C40 C42 1.510(13) . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1 H1 N6 0.84 2.19 2.896(8) 142.1 .
O2 H2A N2 0.84 2.21 2.884(7) 137.0 .
