#------------------------------------------------------------------------------
#$Date: 2016-01-09 12:29:36 +0200 (Sat, 09 Jan 2016) $
#$Revision: 173753 $
#$URL: svn://www.crystallography.net/cod/cif/7/22/31/7223100.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_7223100
loop_
_publ_author_name
'Hu, Tuoping'
'Zheng, Baohua'
'Wang, Xiaoqing'
'Hao, Xuena'
_publ_section_title
;
 Syntheses, structures and magnetic properties of four manganese(ii) and
 cobalt(ii) complexes
;
_journal_issue                   48
_journal_name_full               CrystEngComm
_journal_page_first              9348
_journal_paper_doi               10.1039/C5CE01857A
_journal_volume                  17
_journal_year                    2015
_chemical_formula_moiety         'C34 H27 Co N4 O5'
_chemical_formula_sum            'C34 H27 Co N4 O5'
_chemical_formula_weight         630.52
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_audit_creation_date             2015-01-22
_audit_creation_method
;
Olex2 1.2
(compiled 2015.01.19 svn.r3143 for OlexSys, GUI svn.r4992)
;
_audit_update_record
;
2015-01-23 deposited with the CCDC.
2015-10-29 downloaded from the CCDC.
;
_cell_angle_alpha                98.507(10)
_cell_angle_beta                 106.136(13)
_cell_angle_gamma                97.295(8)
_cell_formula_units_Z            2
_cell_length_a                   9.8337(12)
_cell_length_b                   10.0529(7)
_cell_length_c                   15.735(3)
_cell_measurement_reflns_used    2007
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      26.372
_cell_measurement_theta_min      3.279
_cell_volume                     1454.5(4)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_diffrn_ambient_temperature      298.15
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0450
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.900
_diffrn_measured_fraction_theta_max 0.909
_diffrn_measurement_details
;
  1 omega  -40.00   33.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -       19.7963  -77.0000   30.0000 73

  2 omega    6.00   89.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -       19.7963   57.0000  120.0000 83

  3 omega  -49.00   41.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -       19.7963  -57.0000 -150.0000 90

  4 omega   13.00   39.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -       19.7963   57.0000  -30.0000 26

  5 omega   35.00   62.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -       19.7963  -99.0000    0.0000 27

  6 omega  -49.00   41.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -       19.7963  -57.0000  -30.0000 90

  7 omega  -57.00  -32.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -      -19.9526  113.0000  179.0000 25

  8 omega  -15.00   12.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -      -19.9526  -77.0000   90.0000 27

  9 omega  -88.00  -62.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -      -19.9526  -77.0000   90.0000 26
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0628252000
_diffrn_orient_matrix_UB_12      -0.0098277000
_diffrn_orient_matrix_UB_13      0.0320767000
_diffrn_orient_matrix_UB_21      0.0336432000
_diffrn_orient_matrix_UB_22      -0.0101107000
_diffrn_orient_matrix_UB_23      -0.0343279000
_diffrn_orient_matrix_UB_31      0.0272291000
_diffrn_orient_matrix_UB_32      0.0711010000
_diffrn_orient_matrix_UB_33      0.0089278000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0896
_diffrn_reflns_av_unetI/netI     0.1721
_diffrn_reflns_laue_measured_fraction_full 0.900
_diffrn_reflns_laue_measured_fraction_max 0.909
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            10765
_diffrn_reflns_point_group_measured_fraction_full 0.900
_diffrn_reflns_point_group_measured_fraction_max 0.909
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         3.279
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.641
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.77086
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.440
_exptl_crystal_description       block
_exptl_crystal_F_000             652
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.053
_refine_diff_density_min         -0.338
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     398
_refine_ls_number_reflns         5414
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.1731
_refine_ls_R_factor_gt           0.0952
_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)+(0.0647P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1686
_refine_ls_wR_factor_ref         0.2183
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2721
_reflns_number_total             5414
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5ce01857a2.cif
_cod_data_source_block           f35
_cod_depositor_comments
'Adding full bibliography for 7223097--7223100.cif.'
_cod_original_cell_volume        1454.4(3)
_cod_database_code               7223100
_audit_block_doi                 10.5517/cc142j6y
_shelxl_version_number           2013-4
_chemical_oxdiff_formula         'C H O N CO'
_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   0.951
_shelx_estimated_absorpt_t_min   0.910
_reflns_odcompleteness_completeness 99.75
_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 O(H,H) groups
2.a Rotating group:
 O14(H14A,H14B)
2.b Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C11(H11A,H11B)
2.c Aromatic/amide H refined with riding coordinates:
 C42(H42), C41(H41), C40(H40), C39(H39), C35(H35), C1(H1), C2(H2), C3(H3),
 C4(H4), C5(H5), C10(H10), C12(H12), C13(H13), C14(H14), C16(H16), C17(H17),
 C18(H18), C19(H19), C22(H22), C23(H23), C43(H43)
;
_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
Co1 Co -0.26339(9) 0.21204(9) -0.58546(6) 0.0371(3) Uani 1 1 d .
O7 O -0.1059(4) 0.1904(4) -0.6458(3) 0.0406(11) Uani 1 1 d .
C42 C 0.6432(10) 0.7841(8) 0.4074(5) 0.066(2) Uani 1 1 d .
H42 H 0.6188 0.7077 0.4306 0.079 Uiso 1 1 calc R
O0AA O -0.4355(5) 0.1959(5) -0.7069(3) 0.0512(13) Uani 1 1 d .
O8 O 0.0124(6) 0.3977(5) -0.6316(5) 0.081(2) Uani 1 1 d .
C34 C -0.9228(6) 0.2153(6) -0.7146(4) 0.0311(13) Uani 1 1 d .
C33 C -0.9782(6) 0.1370(6) -0.8020(4) 0.0310(14) Uani 1 1 d .
C41 C -1.1839(6) -0.0312(6) -0.9138(4) 0.0365(15) Uani 1 1 d .
H41 H -1.1207 -0.0925 -0.9143 0.044 Uiso 1 1 calc R
C40 C -1.3242(6) -0.0684(7) -0.9701(5) 0.0416(16) Uani 1 1 d .
H40 H -1.3525 -0.1530 -1.0088 0.050 Uiso 1 1 calc R
N1 N -0.1812(6) 0.2169(5) -0.4495(4) 0.0438(14) Uani 1 1 d .
N2 N 0.6956(6) 0.7819(6) 0.3357(4) 0.0501(15) Uani 1 1 d .
N3 N 0.6916(6) 0.9956(5) 0.3934(4) 0.0432(14) Uani 1 1 d .
C37 C -0.5229(7) 0.2115(6) -0.6628(5) 0.0379(15) Uani 1 1 d .
C36 C -0.6810(6) 0.1890(6) -0.7118(4) 0.0337(14) Uani 1 1 d .
C39 C -1.3752(7) 0.1425(6) -0.9068(4) 0.0415(16) Uani 1 1 d .
H39 H -1.4400 0.2003 -0.9007 0.050 Uiso 1 1 calc R
C35 C -0.7756(6) 0.2392(6) -0.6717(4) 0.0349(14) Uani 1 1 d .
H35 H -0.7400 0.2913 -0.6137 0.042 Uiso 1 1 calc R
N8 N -0.1864(6) 0.2285(6) -0.3097(4) 0.0458(14) Uani 1 1 d .
C32 C -1.1352(7) 0.0961(6) -0.8563(4) 0.0348(14) Uani 1 1 d .
C38 C -1.4256(6) 0.0207(6) -0.9699(4) 0.0336(14) Uani 1 1 d .
C44 C -0.0159(7) 0.2733(6) -0.6611(4) 0.0351(14) Uani 1 1 d .
C1 C -0.8809(6) 0.0880(6) -0.8442(4) 0.0336(14) Uani 1 1 d .
H1 H -0.9152 0.0375 -0.9027 0.040 Uiso 1 1 calc R
C2 C 0.0730(8) 0.3439(7) 0.0020(5) 0.0497(18) Uani 1 1 d .
H2 H 0.0858 0.3158 0.0570 0.060 Uiso 1 1 calc R
C3 C -0.7336(6) 0.1140(6) -0.7996(4) 0.0341(14) Uani 1 1 d .
H3 H -0.6705 0.0813 -0.8284 0.041 Uiso 1 1 calc R
C4 C -0.0998(7) 0.1270(7) -0.4083(5) 0.0473(17) Uani 1 1 d .
H4 H -0.0504 0.0699 -0.4357 0.057 Uiso 1 1 calc R
C5 C 0.7262(8) 0.9159(6) 0.3331(5) 0.0450(17) Uani 1 1 d .
H5 H 0.7681 0.9478 0.2920 0.054 Uiso 1 1 calc R
C6 C 0.7126(9) 0.6681(7) 0.2781(6) 0.061(2) Uani 1 1 d .
H6A H 0.7436 0.6000 0.3134 0.073 Uiso 1 1 calc R
H6B H 0.7878 0.6964 0.2523 0.073 Uiso 1 1 calc R
C7 C 0.3194(8) 0.4926(7) 0.0638(5) 0.0468(17) Uani 1 1 d .
C8 C 0.5770(8) 0.6034(6) 0.2024(5) 0.0498(19) Uani 1 1 d .
C10 C 0.3987(8) 0.6162(7) 0.0665(5) 0.0518(19) Uani 1 1 d .
H10 H 0.3666 0.6639 0.0206 0.062 Uiso 1 1 calc R
C11 C -0.2180(9) 0.2743(10) -0.2244(5) 0.067(2) Uani 1 1 d .
H11A H -0.2694 0.1977 -0.2083 0.081 Uiso 1 1 calc R
H11B H -0.2782 0.3436 -0.2320 0.081 Uiso 1 1 calc R
C12 C -1.2349(6) 0.1815(6) -0.8534(4) 0.0361(15) Uani 1 1 d .
H12 H -1.2063 0.2662 -0.8147 0.043 Uiso 1 1 calc R
C13 C -0.1037(8) 0.1355(7) -0.3234(5) 0.0528(19) Uani 1 1 d .
H13 H -0.0579 0.0865 -0.2817 0.063 Uiso 1 1 calc R
C14 C -0.0523(9) 0.2950(7) -0.0656(5) 0.0490(18) Uani 1 1 d .
H14 H -0.1241 0.2349 -0.0560 0.059 Uiso 1 1 calc R
C15 C -0.0736(9) 0.3340(7) -0.1480(5) 0.0480(18) Uani 1 1 d .
C16 C 0.1624(9) 0.4702(8) -0.0928(5) 0.057(2) Uani 1 1 d .
H16 H 0.2346 0.5280 -0.1038 0.069 Uiso 1 1 calc R
C17 C 0.3760(8) 0.4228(6) 0.1321(5) 0.0490(18) Uani 1 1 d .
H17 H 0.3274 0.3371 0.1318 0.059 Uiso 1 1 calc R
C18 C -0.2297(8) 0.2761(7) -0.3859(5) 0.0492(18) Uani 1 1 d .
H18 H -0.2870 0.3429 -0.3933 0.059 Uiso 1 1 calc R
C19 C 0.5243(9) 0.6727(7) 0.1346(6) 0.062(2) Uani 1 1 d .
H19 H 0.5736 0.7581 0.1348 0.075 Uiso 1 1 calc R
C20 C 0.1827(8) 0.4353(7) -0.0098(5) 0.0469(18) Uani 1 1 d .
C22 C 0.5002(9) 0.4769(7) 0.1989(6) 0.059(2) Uani 1 1 d .
H22 H 0.5345 0.4274 0.2434 0.071 Uiso 1 1 calc R
C23 C 0.0305(9) 0.4176(8) -0.1621(5) 0.059(2) Uani 1 1 d .
H23 H 0.0168 0.4421 -0.2183 0.071 Uiso 1 1 calc R
C43 C 0.6324(8) 0.9070(8) 0.4387(6) 0.062(2) Uani 1 1 d .
H43 H 0.5917 0.9320 0.4841 0.074 Uiso 1 1 calc R
O14 O -0.2030(5) 0.4349(5) -0.5644(4) 0.0573(13) Uani 1 1 d .
H14A H -0.1728 0.4725 -0.5060 0.086 Uiso 1 1 d GR
H14B H -0.2767 0.4731 -0.5903 0.086 Uiso 1 1 d GR
O4 O -0.4815(4) 0.2422(5) -0.5788(3) 0.0464(12) Uani 1 1 d .
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'
Co Co 0.3494 0.9721 '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
O7 Co1 O0AA 96.46(17) . .
O7 Co1 N1 109.5(2) . .
O7 Co1 N3 86.98(18) . 1_444
O7 Co1 C37 126.6(2) . .
O7 Co1 O14 89.58(17) . .
O7 Co1 O4 155.91(19) . .
O0AA Co1 C37 30.17(18) . .
O0AA Co1 O14 94.8(2) . .
O0AA Co1 O4 59.89(17) . .
N1 Co1 O0AA 153.40(19) . .
N1 Co1 N3 88.9(2) . 1_444
N1 Co1 C37 123.6(2) . .
N1 Co1 O14 91.0(2) . .
N1 Co1 O4 94.47(19) . .
N3 Co1 O0AA 86.9(2) 1_444 .
N3 Co1 C37 89.3(2) 1_444 .
N3 Co1 O14 176.32(19) 1_444 .
N3 Co1 O4 95.54(19) 1_444 .
O14 Co1 C37 93.8(2) . .
O14 Co1 O4 88.14(17) . .
O4 Co1 C37 29.86(17) . .
C44 O7 Co1 133.0(4) . .
C43 C42 N2 110.5(7) . .
C37 O0AA Co1 91.0(4) . .
C33 C34 C44 123.5(5) . 1_455
C35 C34 C33 119.6(5) . .
C35 C34 C44 116.8(5) . 1_455
C34 C33 C32 126.4(5) . .
C34 C33 C1 118.1(5) . .
C1 C33 C32 115.5(5) . .
C40 C41 C32 121.6(5) . .
C41 C40 C38 121.2(6) . .
C4 N1 Co1 127.3(4) . .
C18 N1 Co1 125.8(5) . .
C18 N1 C4 104.0(6) . .
C42 N2 C6 128.6(6) . .
C5 N2 C42 102.8(6) . .
C5 N2 C6 128.5(6) . .
C5 N3 Co1 123.7(5) . 1_666
C5 N3 C43 104.2(6) . .
C43 N3 Co1 132.0(5) . 1_666
O0AA C37 Co1 58.8(3) . .
O0AA C37 C36 119.4(6) . .
C36 C37 Co1 171.7(4) . .
O4 C37 Co1 63.0(3) . .
O4 C37 O0AA 121.4(6) . .
O4 C37 C36 119.1(5) . .
C35 C36 C37 121.4(6) . .
C35 C36 C3 118.9(6) . .
C3 C36 C37 119.7(5) . .
C12 C39 C38 123.4(6) . .
C36 C35 C34 122.4(6) . .
C13 N8 C11 126.2(6) . .
C18 N8 C11 126.3(6) . .
C18 N8 C13 107.4(5) . .
C41 C32 C33 119.7(5) . .
C12 C32 C33 122.8(5) . .
C12 C32 C41 117.5(6) . .
C40 C38 C38 120.4(7) . 2_253
C39 C38 C40 115.3(5) . .
C39 C38 C38 124.2(7) . 2_253
O7 C44 C34 116.9(5) . 1_655
O8 C44 O7 126.0(6) . .
O8 C44 C34 116.9(5) . 1_655
C3 C1 C33 121.0(6) . .
C14 C2 C20 121.2(7) . .
C36 C3 C1 120.0(5) . .
C13 C4 N1 109.6(6) . .
N3 C5 N2 113.4(6) . .
N2 C6 C8 113.5(6) . .
C10 C7 C17 116.2(7) . .
C10 C7 C20 121.3(7) . .
C17 C7 C20 122.5(6) . .
C19 C8 C6 119.8(7) . .
C19 C8 C22 117.6(8) . .
C22 C8 C6 122.6(7) . .
C7 C10 C19 122.5(7) . .
N8 C11 C15 109.2(6) . .
C39 C12 C32 120.8(5) . .
C4 C13 N8 107.1(6) . .
C2 C14 C15 120.6(7) . .
C14 C15 C11 119.2(7) . .
C23 C15 C11 121.2(7) . .
C23 C15 C14 119.5(8) . .
C20 C16 C23 119.7(8) . .
C22 C17 C7 121.7(6) . .
N1 C18 N8 111.8(6) . .
C8 C19 C10 120.3(7) . .
C2 C20 C7 122.2(7) . .
C16 C20 C2 117.8(8) . .
C16 C20 C7 120.0(7) . .
C17 C22 C8 121.6(7) . .
C15 C23 C16 121.1(8) . .
C42 C43 N3 108.7(6) . .
C37 O4 Co1 87.1(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O7 2.046(4) .
Co1 O0AA 2.141(5) .
Co1 N1 2.057(6) .
Co1 N3 2.121(5) 1_444
Co1 C37 2.502(7) .
Co1 O14 2.194(5) .
Co1 O4 2.232(4) .
O7 C44 1.236(7) .
C42 N2 1.364(9) .
C42 C43 1.289(10) .
O0AA C37 1.258(7) .
O8 C44 1.235(7) .
C34 C33 1.400(8) .
C34 C35 1.390(8) .
C34 C44 1.518(8) 1_455
C33 C32 1.511(8) .
C33 C1 1.405(8) .
C41 C40 1.386(8) .
C41 C32 1.394(8) .
C40 C38 1.423(8) .
N1 C4 1.394(8) .
N1 C18 1.321(8) .
N2 C5 1.352(8) .
N2 C6 1.409(9) .
N3 Co1 2.121(5) 1_666
N3 C5 1.298(8) .
N3 C43 1.388(9) .
C37 C36 1.502(8) .
C37 O4 1.247(7) .
C36 C35 1.366(8) .
C36 C3 1.392(9) .
C39 C38 1.393(8) .
C39 C12 1.373(8) .
N8 C11 1.480(8) .
N8 C13 1.346(8) .
N8 C18 1.337(9) .
C32 C12 1.389(8) .
C38 C38 1.473(11) 2_253
C44 C34 1.518(8) 1_655
C1 C3 1.394(8) .
C2 C14 1.361(10) .
C2 C20 1.397(10) .
C4 C13 1.338(10) .
C6 C8 1.512(11) .
C7 C10 1.369(10) .
C7 C17 1.395(10) .
C7 C20 1.490(10) .
C8 C19 1.378(11) .
C8 C22 1.379(10) .
C10 C19 1.380(11) .
C11 C15 1.563(11) .
C14 C15 1.378(10) .
C15 C23 1.330(10) .
C16 C20 1.371(10) .
C16 C23 1.421(11) .
C17 C22 1.357(10) .
