#------------------------------------------------------------------------------
#$Date: 2016-03-25 23:26:29 +0200 (Fri, 25 Mar 2016) $
#$Revision: 180039 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/33/7033337.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_7033337
loop_
_publ_author_name
'Manna, Paulami'
'Tripuramallu, Bharat Kumar'
'Bommakanti, Suresh'
'Das, Samar K.'
_publ_section_title
;
 Synthesis, characterization and magnetism of metal-organic compounds:
 role of the positions of the coordinating groups of a meso-flexible
 ligand in placing anisotropy to exhibit spin-canting behaviour.
;
_journal_issue                   6
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2852
_journal_page_last               2864
_journal_paper_doi               10.1039/c4dt03468f
_journal_volume                  44
_journal_year                    2015
_chemical_formula_moiety         'C42 H37 Co N6 O6'
_chemical_formula_sum            'C42 H37 Co N6 O6'
_chemical_formula_weight         780.71
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2014-07-28 deposited with the CCDC.
2014-12-05 downloaded from the CCDC.
;
_cell_angle_alpha                115.27(3)
_cell_angle_beta                 92.53(3)
_cell_angle_gamma                110.65(3)
_cell_formula_units_Z            2
_cell_length_a                   10.411(2)
_cell_length_b                   14.051(3)
_cell_length_c                   15.034(3)
_cell_measurement_reflns_used    7400
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      26.37
_cell_measurement_theta_min      2.73
_cell_volume                     1811.1(10)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_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      298(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0273
_diffrn_reflns_av_sigmaI/netI    0.0546
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            12306
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         2.73
_exptl_absorpt_coefficient_mu    0.533
_exptl_absorpt_correction_T_max  0.9008
_exptl_absorpt_correction_T_min  0.8150
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.432
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             812
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.826
_refine_diff_density_min         -0.338
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     508
_refine_ls_number_reflns         7400
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0682
_refine_ls_R_factor_gt           0.0505
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0658P)²+0.6782P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1295
_refine_ls_wR_factor_ref         0.1425
_reflns_number_gt                5721
_reflns_number_total             7400
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4dt03468f2.cif
_cod_data_source_block           Compound-1
_cod_depositor_comments
'Adding full bibliography for 7033337--7033339.cif.'
_cod_original_cell_volume        1811.1(6)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7033337
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Co1 Co 0.40783(4) 0.02398(3) 0.83037(3) 0.03070(13) Uani 1 1 d .
O1 O 0.5162(2) 0.21624(17) 0.87272(14) 0.0401(5) Uani 1 1 d .
O2 O 0.4060(2) 0.14662(16) 0.96636(14) 0.0374(5) Uani 1 1 d .
O3 O 1.34611(19) 0.97554(17) 1.68424(14) 0.0381(5) Uani 1 1 d .
O4 O 1.1725(2) 0.98638(19) 1.75887(15) 0.0435(5) Uani 1 1 d .
O9 O 0.88732(19) 0.77581(17) 1.29213(14) 0.0379(5) Uani 1 1 d .
O10 O 0.6488(2) 0.68092(16) 1.27779(15) 0.0394(5) Uani 1 1 d .
N1 N 0.3192(2) -0.1440(2) 0.81446(16) 0.0310(5) Uani 1 1 d .
N2 N 0.2746(3) -0.4195(2) 0.6102(2) 0.0487(7) Uani 1 1 d .
N3 N 0.8001(3) -0.1188(2) 0.8988(2) 0.0419(6) Uani 1 1 d .
N4 N 0.6099(2) 0.0239(2) 0.83395(17) 0.0327(5) Uani 1 1 d .
C1 C 0.4782(3) 0.2330(2) 0.9538(2) 0.0315(6) Uani 1 1 d .
C3 C 1.1226(3) 0.9043(2) 1.5791(2) 0.0299(6) Uani 1 1 d .
C4 C 1.2166(3) 0.9584(2) 1.6805(2) 0.0334(6) Uani 1 1 d .
C5 C 0.2741(3) -0.3425(2) 0.7035(2) 0.0333(6) Uani 1 1 d .
C9 C 1.0915(3) 0.8176(3) 1.3983(2) 0.0358(7) Uani 1 1 d .
H9 H 1.1261 0.7893 1.3411 0.043 Uiso 1 1 calc R
C10 C 0.3184(3) -0.2266(2) 0.7270(2) 0.0317(6) Uani 1 1 d .
H10 H 0.3494 -0.2059 0.6781 0.038 Uiso 1 1 calc R
C11 C 0.9563(3) 0.8135(2) 1.3889(2) 0.0310(6) Uani 1 1 d .
C12 C 0.6101(3) 0.5752(2) 1.1953(2) 0.0334(6) Uani 1 1 d .
C13 C 1.1740(3) 0.8639(3) 1.4929(2) 0.0349(7) Uani 1 1 d .
H13 H 1.2654 0.8682 1.4993 0.042 Uiso 1 1 calc R
C17 C 0.6468(3) -0.0379(2) 0.8679(2) 0.0316(6) Uani 1 1 d .
H17 H 0.5849 -0.0735 0.8981 0.038 Uiso 1 1 calc R
C20 C 0.5189(3) 0.3520(2) 1.0366(2) 0.0316(6) Uani 1 1 d .
C23 C 0.7719(3) -0.0532(2) 0.8614(2) 0.0332(6) Uani 1 1 d .
C25 C 0.2742(3) -0.1738(3) 0.8847(2) 0.0385(7) Uani 1 1 d .
H25 H 0.2723 -0.1174 0.9459 0.046 Uiso 1 1 calc R
C29 C 0.7538(3) 0.7765(2) 1.2777(2) 0.0376(7) Uani 1 1 d .
H29A H 0.7543 0.8468 1.3311 0.045 Uiso 1 1 calc R
H29B H 0.7327 0.7756 1.2138 0.045 Uiso 1 1 calc R
C31 C 0.9015(3) 0.8469(3) 1.4732(2) 0.0392(7) Uani 1 1 d .
H31 H 0.8084 0.8385 1.4666 0.047 Uiso 1 1 calc R
C34 C 0.8900(3) -0.1780(3) 0.8600(2) 0.0427(7) Uani 1 1 d .
H34A H 0.8909 -0.2225 0.8946 0.051 Uiso 1 1 calc R
H34B H 0.9854 -0.1206 0.8768 0.051 Uiso 1 1 calc R
C35 C 0.8489(3) -0.2585(2) 0.7469(2) 0.0356(6) Uani 1 1 d .
C39 C 0.6691(3) 0.5545(3) 1.1127(2) 0.0443(8) Uani 1 1 d .
H39 H 0.7409 0.6149 1.1099 0.053 Uiso 1 1 calc R
C41 C 0.4617(3) 0.3746(3) 1.1207(2) 0.0456(8) Uani 1 1 d .
H41 H 0.3924 0.3138 1.1245 0.055 Uiso 1 1 calc R
C42 C 0.5048(3) 0.4845(3) 1.1986(2) 0.0452(8) Uani 1 1 d .
H42 H 0.4631 0.4979 1.2537 0.054 Uiso 1 1 calc R
C45 C 0.2309(3) -0.2850(3) 0.8692(2) 0.0435(8) Uani 1 1 d .
H45 H 0.2010 -0.3027 0.9197 0.052 Uiso 1 1 calc R
C46 C 0.7918(4) -0.3938(3) 0.5365(2) 0.0438(8) Uani 1 1 d .
C48 C 0.9851(3) 0.8927(3) 1.5672(2) 0.0379(7) Uani 1 1 d .
H48 H 0.9481 0.9164 1.6240 0.045 Uiso 1 1 calc R
C53 C 0.2314(3) -0.3702(3) 0.7793(2) 0.0410(7) Uani 1 1 d .
H53 H 0.2036 -0.4454 0.7690 0.049 Uiso 1 1 calc R
C62 C 0.7183(3) -0.2974(3) 0.6862(2) 0.0448(8) Uani 1 1 d .
H62 H 0.6480 -0.2787 0.7156 0.054 Uiso 1 1 calc R
C63 C 0.8616(3) -0.0012(3) 0.8139(3) 0.0457(8) Uani 1 1 d .
H63 H 0.9460 -0.0093 0.8065 0.055 Uiso 1 1 calc R
C67 C 0.6911(3) -0.3632(3) 0.5831(3) 0.0484(8) Uani 1 1 d .
H67 H 0.6029 -0.3875 0.5440 0.058 Uiso 1 1 calc R
C70 C 0.9470(3) -0.2923(3) 0.7001(2) 0.0465(8) Uani 1 1 d .
H70 H 1.0348 -0.2692 0.7391 0.056 Uiso 1 1 calc R
C73 C 0.8231(4) 0.0622(3) 0.7782(3) 0.0526(9) Uani 1 1 d .
H73 H 0.8818 0.0972 0.7461 0.063 Uiso 1 1 calc R
C76 C 0.6994(3) 0.0745(3) 0.7894(2) 0.0453(8) Uani 1 1 d .
H76 H 0.6763 0.1189 0.7655 0.054 Uiso 1 1 calc R
C78 C 0.9192(4) -0.3592(3) 0.5974(3) 0.0506(8) Uani 1 1 d .
H78 H 0.9876 -0.3816 0.5685 0.061 Uiso 1 1 calc R
C81 C 0.2319(4) -0.5407(3) 0.5761(3) 0.0565(9) Uani 1 1 d .
H81A H 0.1456 -0.5703 0.5962 0.068 Uiso 1 1 calc R
H81B H 0.3042 -0.5523 0.6078 0.068 Uiso 1 1 calc R
C83 C 0.6211(3) 0.4436(3) 1.0339(2) 0.0431(8) Uani 1 1 d .
H83 H 0.6593 0.4306 0.9772 0.052 Uiso 1 1 calc R
C56 C 0.5409(3) 0.8607(3) 0.4747(2) 0.0407(7) Uani 1 1 d .
H56 H 0.6153 0.9335 0.5055 0.049 Uiso 1 1 calc R
N10 N 0.2774(3) 0.6609(2) 0.2367(2) 0.0428(7) Uani 1 1 d .
N12 N 0.3980(3) 0.6942(2) 0.48583(19) 0.0461(7) Uani 1 1 d .
C22 C 0.3566(3) 0.7057(3) 0.3332(2) 0.0334(6) Uani 1 1 d .
C32 C 0.4677(3) 0.8149(3) 0.3778(2) 0.0373(7) Uani 1 1 d .
H32 H 0.4918 0.8562 0.3421 0.045 Uiso 1 1 calc R
C43 C 0.3263(3) 0.6494(3) 0.3911(2) 0.0397(7) Uani 1 1 d .
H43 H 0.2521 0.5767 0.3626 0.048 Uiso 1 1 calc R
C44 C 0.0802(3) 0.5236(3) 0.0901(2) 0.0410(7) Uani 1 1 d .
C50 C 0.5032(3) 0.7979(3) 0.5260(2) 0.0464(8) Uani 1 1 d .
H50 H 0.5538 0.8297 0.5917 0.056 Uiso 1 1 calc R
C59 C 0.1633(3) 0.5478(3) 0.1879(2) 0.0507(8) Uani 1 1 d .
H59A H 0.1008 0.5416 0.2331 0.061 Uiso 1 1 calc R
H59B H 0.2011 0.4902 0.1743 0.061 Uiso 1 1 calc R
C60 C 0.0362(3) 0.4179(3) 0.0056(2) 0.0466(8) Uani 1 1 d .
H60 H 0.0596 0.3610 0.0085 0.056 Uiso 1 1 calc R
C66 C 0.0418(4) 0.6056(3) 0.0832(2) 0.0503(8) Uani 1 1 d .
H66 H 0.0691 0.6775 0.1395 0.060 Uiso 1 1 calc R
H10N H 0.317(3) 0.684(3) 0.206(2) 0.039(10) Uiso 1 1 d .
H3N H 0.743(4) -0.141(3) 0.935(3) 0.060(11) Uiso 1 1 d .
H2N H 0.308(3) -0.386(3) 0.577(2) 0.036(8) Uiso 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'
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'
H H 0.0000 0.0000 '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
O3 Co1 O2 137.34(9) 1_444 .
O3 Co1 N4 100.20(9) 1_444 .
O2 Co1 N4 109.58(9) . .
O3 Co1 N1 95.59(9) 1_444 .
O2 Co1 N1 112.91(9) . .
N4 Co1 N1 91.58(10) . .
O3 Co1 O1 92.91(9) 1_444 .
O2 Co1 O1 60.12(8) . .
N4 Co1 O1 86.71(9) . .
N1 Co1 O1 171.49(8) . .
O3 Co1 O4 58.56(8) 1_444 1_444
O2 Co1 O4 91.22(9) . 1_444
N4 Co1 O4 158.17(8) . 1_444
N1 Co1 O4 86.08(9) . 1_444
O1 Co1 O4 98.58(9) . 1_444
C1 O1 Co1 84.60(17) . .
C1 O2 Co1 95.56(16) . .
C4 O3 Co1 99.04(17) . 1_666
C11 O9 C29 118.2(2) . .
C12 O10 C29 118.0(2) . .
C10 N1 C25 117.8(3) . .
C10 N1 Co1 114.90(18) . .
C25 N1 Co1 127.1(2) . .
C5 N2 C81 124.7(3) . .
C5 N2 H2N 111(2) . .
C81 N2 H2N 124(2) . .
C23 N3 C34 122.3(3) . .
C23 N3 H3N 117(2) . .
C34 N3 H3N 119(2) . .
C17 N4 C76 117.5(2) . .
C17 N4 Co1 121.43(18) . .
C76 N4 Co1 120.5(2) . .
O1 C1 O2 119.7(3) . .
O1 C1 C20 120.7(3) . .
O2 C1 C20 119.6(2) . .
C48 C3 C13 118.3(3) . .
C48 C3 C4 122.1(2) . .
C13 C3 C4 119.5(3) . .
O4 C4 O3 120.6(3) . .
O4 C4 C3 121.9(3) . .
O3 C4 C3 117.4(2) . .
N2 C5 C53 124.8(3) . .
N2 C5 C10 118.8(3) . .
C53 C5 C10 116.4(3) . .
C13 C9 C11 119.5(3) . .
C13 C9 H9 120.2 . .
C11 C9 H9 120.2 . .
N1 C10 C5 124.3(3) . .
N1 C10 H10 117.8 . .
C5 C10 H10 117.8 . .
O9 C11 C31 125.1(3) . .
O9 C11 C9 115.0(2) . .
C31 C11 C9 119.9(3) . .
O10 C12 C39 124.9(3) . .
O10 C12 C42 115.6(3) . .
C39 C12 C42 119.5(3) . .
C9 C13 C3 120.9(3) . .
C9 C13 H13 119.5 . .
C3 C13 H13 119.5 . .
N4 C17 C23 124.6(2) . .
N4 C17 H17 117.7 . .
C23 C17 H17 117.7 . .
C83 C20 C41 117.6(3) . .
C83 C20 C1 120.1(2) . .
C41 C20 C1 122.3(3) . .
N3 C23 C63 123.2(3) . .
N3 C23 C17 120.0(2) . .
C63 C23 C17 116.7(3) . .
N1 C25 C45 122.0(3) . .
N1 C25 H25 119.0 . .
C45 C25 H25 119.0 . .
O10 C29 O9 111.4(2) . .
O10 C29 H29A 109.3 . .
O9 C29 H29A 109.3 . .
O10 C29 H29B 109.3 . .
O9 C29 H29B 109.3 . .
H29A C29 H29B 108.0 . .
C48 C31 C11 119.7(3) . .
C48 C31 H31 120.2 . .
C11 C31 H31 120.2 . .
N3 C34 C35 115.8(3) . .
N3 C34 H34A 108.3 . .
C35 C34 H34A 108.3 . .
N3 C34 H34B 108.3 . .
C35 C34 H34B 108.3 . .
H34A C34 H34B 107.4 . .
C70 C35 C62 117.1(3) . .
C70 C35 C34 119.1(3) . .
C62 C35 C34 123.8(3) . .
C12 C39 C83 119.5(3) . .
C12 C39 H39 120.2 . .
C83 C39 H39 120.2 . .
C42 C41 C20 121.6(3) . .
C42 C41 H41 119.2 . .
C20 C41 H41 119.2 . .
C41 C42 C12 119.9(3) . .
C41 C42 H42 120.1 . .
C12 C42 H42 120.1 . .
C25 C45 C53 120.3(3) . .
C25 C45 H45 119.8 . .
C53 C45 H45 119.8 . .
C78 C46 C67 117.4(3) . .
C78 C46 C81 120.0(3) . 2_646
C67 C46 C81 122.5(3) . 2_646
C31 C48 C3 121.4(3) . .
C31 C48 H48 119.3 . .
C3 C48 H48 119.3 . .
C45 C53 C5 119.1(3) . .
C45 C53 H53 120.5 . .
C5 C53 H53 120.5 . .
C67 C62 C35 121.0(3) . .
C67 C62 H62 119.5 . .
C35 C62 H62 119.5 . .
C73 C63 C23 118.8(3) . .
C73 C63 H63 120.6 . .
C23 C63 H63 120.6 . .
C62 C67 C46 121.4(3) . .
C62 C67 H67 119.3 . .
C46 C67 H67 119.3 . .
C78 C70 C35 121.8(3) . .
C78 C70 H70 119.1 . .
C35 C70 H70 119.1 . .
C76 C73 C63 120.7(3) . .
C76 C73 H73 119.7 . .
C63 C73 H73 119.7 . .
N4 C76 C73 121.8(3) . .
N4 C76 H76 119.1 . .
C73 C76 H76 119.1 . .
C70 C78 C46 121.1(3) . .
C70 C78 H78 119.4 . .
C46 C78 H78 119.4 . .
N2 C81 C46 111.4(3) . 2_646
N2 C81 H81A 109.4 . .
C46 C81 H81A 109.4 2_646 .
N2 C81 H81B 109.4 . .
C46 C81 H81B 109.4 2_646 .
H81A C81 H81B 108.0 . .
C20 C83 C39 121.9(3) . .
C20 C83 H83 119.0 . .
C39 C83 H83 119.0 . .
C32 C56 C50 119.2(3) . .
C32 C56 H56 120.4 . .
C50 C56 H56 120.4 . .
C22 N10 C59 121.1(3) . .
C22 N10 H10N 113(3) . .
C59 N10 H10N 120(3) . .
C50 N12 C43 118.0(3) . .
C43 C22 N10 123.1(3) . .
C43 C22 C32 117.1(3) . .
N10 C22 C32 119.7(3) . .
C56 C32 C22 119.4(3) . .
C56 C32 H32 120.3 . .
C22 C32 H32 120.3 . .
N12 C43 C22 123.5(3) . .
N12 C43 H43 118.3 . .
C22 C43 H43 118.3 . .
C60 C44 C66 117.7(3) . .
C60 C44 C59 120.9(3) . .
C66 C44 C59 121.4(3) . .
N12 C50 C56 122.8(3) . .
N12 C50 H50 118.6 . .
C56 C50 H50 118.6 . .
N10 C59 C44 111.8(3) . .
N10 C59 H59A 109.3 . .
C44 C59 H59A 109.3 . .
N10 C59 H59B 109.3 . .
C44 C59 H59B 109.3 . .
H59A C59 H59B 107.9 . .
C44 C60 C66 121.3(3) . 2_565
C44 C60 H60 119.4 . .
C66 C60 H60 119.4 2_565 .
C60 C66 C44 121.0(3) 2_565 .
C60 C66 H66 119.5 2_565 .
C44 C66 H66 119.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O3 1.998(2) 1_444
Co1 O2 2.042(2) .
Co1 N4 2.103(2) .
Co1 N1 2.108(2) .
Co1 O1 2.301(2) .
Co1 O4 2.410(2) 1_444
O1 C1 1.249(3) .
O2 C1 1.280(3) .
O3 C4 1.277(3) .
O3 Co1 1.998(2) 1_666
O4 C4 1.239(3) .
O9 C11 1.377(3) .
O9 C29 1.401(3) .
O10 C12 1.367(3) .
O10 C29 1.401(3) .
N1 C10 1.329(3) .
N1 C25 1.340(4) .
N2 C5 1.359(4) .
N2 C81 1.436(4) .
N2 H2N 0.83(3) .
N3 C23 1.367(4) .
N3 C34 1.446(4) .
N3 H3N 0.89(4) .
N4 C17 1.326(4) .
N4 C76 1.348(4) .
C1 C20 1.485(4) .
C3 C48 1.377(4) .
C3 C13 1.390(4) .
C3 C4 1.488(4) .
C5 C53 1.395(4) .
C5 C10 1.399(4) .
C9 C13 1.376(4) .
C9 C11 1.386(4) .
C9 H9 0.9300 .
C10 H10 0.9300 .
C11 C31 1.377(4) .
C12 C39 1.375(4) .
C12 C42 1.380(4) .
C13 H13 0.9300 .
C17 C23 1.394(4) .
C17 H17 0.9300 .
C20 C83 1.368(4) .
C20 C41 1.382(4) .
C23 C63 1.392(4) .
C25 C45 1.370(4) .
C25 H25 0.9300 .
C29 H29A 0.9700 .
C29 H29B 0.9700 .
C31 C48 1.374(4) .
C31 H31 0.9300 .
C34 C35 1.518(4) .
C34 H34A 0.9700 .
C34 H34B 0.9700 .
C35 C70 1.372(4) .
C35 C62 1.387(4) .
C39 C83 1.381(4) .
C39 H39 0.9300 .
C41 C42 1.370(4) .
C41 H41 0.9300 .
C42 H42 0.9300 .
C45 C53 1.372(4) .
C45 H45 0.9300 .
C46 C78 1.376(5) .
C46 C67 1.379(5) .
C46 C81 1.498(4) 2_646
C48 H48 0.9300 .
C53 H53 0.9300 .
C62 C67 1.374(4) .
C62 H62 0.9300 .
C63 C73 1.373(5) .
C63 H63 0.9300 .
C67 H67 0.9300 .
C70 C78 1.370(5) .
C70 H70 0.9300 .
C73 C76 1.367(4) .
C73 H73 0.9300 .
C76 H76 0.9300 .
C78 H78 0.9300 .
C81 C46 1.498(4) 2_646
C81 H81A 0.9700 .
C81 H81B 0.9700 .
C83 H83 0.9300 .
C56 C32 1.368(4) .
C56 C50 1.375(5) .
C56 H56 0.9300 .
N10 C22 1.389(4) .
N10 C59 1.440(4) .
N10 H10N 0.74(3) .
N12 C50 1.323(4) .
N12 C43 1.339(4) .
C22 C43 1.385(4) .
C22 C32 1.394(4) .
C32 H32 0.9300 .
C43 H43 0.9300 .
C44 C60 1.374(4) .
C44 C66 1.386(5) .
C44 C59 1.510(4) .
C50 H50 0.9300 .
C59 H59A 0.9700 .
C59 H59B 0.9700 .
C60 C66 1.375(5) 2_565
C60 H60 0.9300 .
C66 C60 1.375(5) 2_565
C66 H66 0.9300 .
