#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:45:23 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179261 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/81/4318174.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_4318174
loop_
_publ_author_name
'Shanta Dhar'
'Pattubala A. N. Reddy'
'Munirathinam Nethaji'
'Subramony Mahadevan'
'Manas K. Saha'
'Akhil R. Chakravarty'
_publ_section_title
;
 Effect of Steric Encumbrance of Tris(3-phenylpyrazolyl)borate on the
 Structure and Properties of Ternary Copper(II) Complexes Having N,N-Donor
 Heterocyclic Bases
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3469
_journal_page_last               3476
_journal_paper_doi               10.1021/ic0201396
_journal_volume                  41
_journal_year                    2002
_chemical_formula_sum            'C45 H32 B Cl Cu N10 O4'
_chemical_formula_weight         886.61
_chemical_name_common
'(Dipyridophenazine)(tris(3-phenylpyrazolyl)borate)copper(II) perchlorate'
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.661(5)
_cell_length_b                   16.017(4)
_cell_length_c                   20.078(7)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12.93
_cell_measurement_theta_min      9.35
_cell_volume                     4072(2)
_computing_cell_refinement       'CAD4 package '
_computing_data_collection       'CAD4 package '
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1995)'
_computing_molecular_graphics    ortep-3
_computing_publication_material
'Wingx publication routines (Farrugia, 1999) '
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'XCAD4 (Harms & Wocadlo, 1995)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Enraf Nonius CAD4'
_diffrn_measurement_method       'omega scan'
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0348
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3987
_diffrn_reflns_theta_full        24.98
_diffrn_reflns_theta_max         24.98
_diffrn_reflns_theta_min         1.63
_diffrn_standards_decay_%        <10%
_diffrn_standards_interval_count 400
_diffrn_standards_interval_time  '3600 scans exposure time'
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.661
_exptl_absorpt_correction_T_max  0.9074
_exptl_absorpt_correction_T_min  0.5800
_exptl_absorpt_correction_type   difabs
_exptl_absorpt_process_details   difabs
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.446
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rectangular
_exptl_crystal_F_000             1820
_exptl_crystal_size_max          0.93
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.394
_refine_diff_density_min         -0.254
_refine_diff_density_rms         0.047
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_parameters     563
_refine_ls_number_reflns         3987
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0620
_refine_ls_R_factor_gt           0.0402
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0575P)²+1.0344P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0962
_refine_ls_wR_factor_ref         0.1071
_reflns_number_gt                2973
_reflns_number_total             3987
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0201396_4.cif
_cod_data_source_block           Dipyridophenazine(dppz)_complex(4)
_cod_database_code               4318174
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, 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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.75253(5) 0.08441(3) 0.95757(3) 0.04774(17) Uani 1 1 d . . .
Cl1 Cl 0.25094(14) 0.84483(9) 0.19885(6) 0.0647(3) Uani 1 1 d . . .
O1 O 0.3416(5) 0.8605(6) 0.1642(4) 0.157(3) Uani 1 1 d . . .
O2 O 0.2462(9) 0.7611(4) 0.2143(3) 0.176(3) Uani 1 1 d . . .
O3 O 0.2505(6) 0.8906(4) 0.2582(3) 0.1250(19) Uani 1 1 d . . .
O4 O 0.1631(6) 0.8645(6) 0.1605(4) 0.163(3) Uani 1 1 d . . .
N11 N 0.7718(4) 0.1743(3) 1.0878(2) 0.0631(13) Uani 1 1 d . . .
N12 N 0.7454(5) 0.1936(3) 1.02273(18) 0.0577(10) Uani 1 1 d . . .
N21 N 0.8705(4) 0.0395(3) 1.0748(2) 0.0641(14) Uani 1 1 d . . .
N22 N 0.8708(4) 0.0288(3) 1.0072(2) 0.0579(13) Uani 1 1 d . . .
N31 N 0.6764(4) 0.0372(3) 1.0862(2) 0.0638(14) Uani 1 1 d . . .
N32 N 0.6539(4) 0.0215(3) 1.0201(2) 0.0564(12) Uani 1 1 d . . .
N41 N 0.6550(3) 0.1044(3) 0.87878(19) 0.0436(10) Uani 1 1 d . . .
N42 N 0.8553(3) 0.1411(3) 0.8948(2) 0.0465(11) Uani 1 1 d . . .
N43 N 0.6764(4) 0.1688(3) 0.6455(2) 0.0559(11) Uani 1 1 d . . .
N44 N 0.8868(4) 0.2228(3) 0.6656(2) 0.0545(11) Uani 1 1 d . . .
C11 C 0.7997(5) 0.2435(4) 1.1195(3) 0.0680(17) Uani 1 1 d . . .
H11 H 0.8202 0.2467 1.1639 0.082 Uiso 1 1 calc R . .
C12 C 0.7937(5) 0.3093(4) 1.0766(3) 0.0647(16) Uani 1 1 d . . .
H12 H 0.8099 0.3648 1.0857 0.078 Uiso 1 1 calc R . .
C13 C 0.7581(5) 0.2763(3) 1.0162(2) 0.0556(12) Uani 1 1 d . . .
C14 C 0.7358(5) 0.3182(3) 0.9525(3) 0.0576(13) Uani 1 1 d . . .
C15 C 0.6454(5) 0.2996(4) 0.9165(3) 0.0622(15) Uani 1 1 d . . .
H15 H 0.5975 0.2610 0.9334 0.075 Uiso 1 1 calc R . .
C16 C 0.6250(6) 0.3379(4) 0.8554(3) 0.0762(18) Uani 1 1 d . . .
H16 H 0.5654 0.3236 0.8308 0.091 Uiso 1 1 calc R . .
C17 C 0.6937(7) 0.3968(5) 0.8321(4) 0.088(2) Uani 1 1 d . . .
H17 H 0.6812 0.4225 0.7913 0.106 Uiso 1 1 calc R . .
C18 C 0.7807(6) 0.4179(5) 0.8685(4) 0.092(2) Uani 1 1 d . . .
H18 H 0.8264 0.4588 0.8526 0.110 Uiso 1 1 calc R . .
C19 C 0.8019(5) 0.3794(4) 0.9287(3) 0.0735(18) Uani 1 1 d . . .
H19 H 0.8610 0.3950 0.9532 0.088 Uiso 1 1 calc R . .
C21 C 0.9618(6) 0.0081(4) 1.0991(4) 0.079(2) Uani 1 1 d . . .
H21 H 0.9806 0.0071 1.1439 0.095 Uiso 1 1 calc R . .
C22 C 1.0217(6) -0.0216(4) 1.0486(4) 0.081(2) Uani 1 1 d . . .
H22 H 1.0880 -0.0463 1.0518 0.097 Uiso 1 1 calc R . .
C23 C 0.9628(5) -0.0074(4) 0.9906(3) 0.0615(16) Uani 1 1 d . . .
C24 C 0.9843(5) -0.0310(4) 0.9213(3) 0.0621(16) Uani 1 1 d . . .
C25 C 0.9104(5) -0.0688(4) 0.8828(3) 0.0723(19) Uani 1 1 d . . .
H25 H 0.8445 -0.0805 0.9010 0.087 Uiso 1 1 calc R . .
C26 C 0.9302(7) -0.0906(5) 0.8166(4) 0.094(2) Uani 1 1 d . . .
H26 H 0.8780 -0.1162 0.7911 0.112 Uiso 1 1 calc R . .
C27 C 1.0272(8) -0.0740(6) 0.7899(4) 0.107(3) Uani 1 1 d . . .
H27 H 1.0410 -0.0877 0.7457 0.129 Uiso 1 1 calc R . .
C28 C 1.1034(7) -0.0377(5) 0.8276(5) 0.106(3) Uani 1 1 d . . .
H28 H 1.1694 -0.0274 0.8090 0.127 Uiso 1 1 calc R . .
C29 C 1.0848(6) -0.0155(4) 0.8935(4) 0.089(2) Uani 1 1 d . . .
H29 H 1.1378 0.0092 0.9188 0.107 Uiso 1 1 calc R . .
C31 C 0.6031(6) -0.0015(4) 1.1239(3) 0.0756(18) Uani 1 1 d . . .
H31 H 0.6002 0.0001 1.1702 0.091 Uiso 1 1 calc R . .
C32 C 0.5343(5) -0.0429(4) 1.0843(3) 0.0702(18) Uani 1 1 d . . .
H32 H 0.4762 -0.0742 1.0977 0.084 Uiso 1 1 calc R . .
C33 C 0.5687(4) -0.0290(4) 1.0189(3) 0.0564(14) Uani 1 1 d . . .
C34 C 0.5254(4) -0.0646(3) 0.9580(3) 0.0625(15) Uani 1 1 d . . .
C35 C 0.4161(5) -0.0741(4) 0.9511(4) 0.085(2) Uani 1 1 d . . .
H35 H 0.3715 -0.0577 0.9855 0.102 Uiso 1 1 calc R . .
C36 C 0.3742(7) -0.1074(5) 0.8940(5) 0.106(3) Uani 1 1 d . . .
H36 H 0.3014 -0.1124 0.8894 0.127 Uiso 1 1 calc R . .
C37 C 0.4400(9) -0.1334(5) 0.8433(5) 0.113(3) Uani 1 1 d . . .
H37 H 0.4110 -0.1549 0.8044 0.136 Uiso 1 1 calc R . .
C38 C 0.5464(8) -0.1280(4) 0.8495(4) 0.092(2) Uani 1 1 d . . .
H38 H 0.5905 -0.1475 0.8159 0.111 Uiso 1 1 calc R . .
C39 C 0.5892(5) -0.0925(4) 0.9074(3) 0.0717(17) Uani 1 1 d . . .
H39 H 0.6621 -0.0878 0.9116 0.086 Uiso 1 1 calc R . .
C41 C 0.5506(4) 0.0954(3) 0.8734(3) 0.0511(13) Uani 1 1 d . . .
H41 H 0.5123 0.0826 0.9116 0.061 Uiso 1 1 calc R . .
C42 C 0.4962(4) 0.1042(3) 0.8142(3) 0.0548(14) Uani 1 1 d . . .
H42 H 0.4233 0.0969 0.8130 0.066 Uiso 1 1 calc R . .
C43 C 0.5505(4) 0.1236(3) 0.7571(3) 0.0528(13) Uani 1 1 d . . .
H43 H 0.5156 0.1271 0.7165 0.063 Uiso 1 1 calc R . .
C44 C 0.6595(4) 0.1382(3) 0.7612(2) 0.0446(12) Uani 1 1 d . . .
C45 C 0.7230(4) 0.1668(3) 0.7048(2) 0.0495(13) Uani 1 1 d . . .
C46 C 0.7352(6) 0.1987(3) 0.5945(2) 0.0582(15) Uani 1 1 d . . .
C47 C 0.6902(6) 0.2037(4) 0.5298(3) 0.0739(18) Uani 1 1 d . . .
H47 H 0.6227 0.1830 0.5219 0.089 Uiso 1 1 calc R . .
C48 C 0.7468(8) 0.2389(4) 0.4796(3) 0.0822(18) Uani 1 1 d . . .
H48 H 0.7161 0.2441 0.4377 0.099 Uiso 1 1 calc R . .
C49 C 0.8497(7) 0.2673(4) 0.4894(3) 0.087(2) Uani 1 1 d . . .
H49 H 0.8867 0.2902 0.4538 0.105 Uiso 1 1 calc R . .
C50 C 0.8975(6) 0.2622(4) 0.5506(3) 0.0751(18) Uani 1 1 d . . .
H50 H 0.9663 0.2811 0.5566 0.090 Uiso 1 1 calc R . .
C51 C 0.8397(5) 0.2275(3) 0.6048(3) 0.0559(14) Uani 1 1 d . . .
C52 C 0.8292(4) 0.1915(3) 0.7146(3) 0.0489(13) Uani 1 1 d . . .
C53 C 0.8774(4) 0.1841(3) 0.7802(3) 0.0460(12) Uani 1 1 d . . .
C54 C 0.9800(4) 0.2093(4) 0.7941(3) 0.0601(15) Uani 1 1 d . . .
H54 H 1.0235 0.2298 0.7605 0.072 Uiso 1 1 calc R . .
C55 C 1.0163(5) 0.2034(4) 0.8593(3) 0.0688(17) Uani 1 1 d . . .
H55 H 1.0831 0.2229 0.8704 0.083 Uiso 1 1 calc R . .
C56 C 0.9521(4) 0.1683(4) 0.9075(3) 0.0605(15) Uani 1 1 d . . .
H56 H 0.9781 0.1634 0.9506 0.073 Uiso 1 1 calc R . .
C57 C 0.7068(4) 0.1284(3) 0.8229(3) 0.0415(12) Uani 1 1 d . . .
C58 C 0.8175(4) 0.1506(3) 0.8325(3) 0.0412(12) Uani 1 1 d . . .
B1 B 0.7780(6) 0.0836(5) 1.1089(3) 0.067(2) Uani 1 1 d . . .
H1 H 0.786(4) 0.078(3) 1.166(3) 0.070(16) 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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 '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
N22 Cu1 N42 91.66(19) . . ?
N22 Cu1 N41 155.46(19) . . ?
N42 Cu1 N41 80.49(15) . . ?
N22 Cu1 N32 86.11(19) . . ?
N42 Cu1 N32 176.86(19) . . ?
N41 Cu1 N32 100.68(18) . . ?
N22 Cu1 N12 95.1(2) . . ?
N42 Cu1 N12 92.32(18) . . ?
N41 Cu1 N12 108.34(18) . . ?
N32 Cu1 N12 90.1(2) . . ?
O1 Cl1 O2 109.2(6) . . ?
O1 Cl1 O4 110.4(4) . . ?
O2 Cl1 O4 108.1(6) . . ?
O1 Cl1 O3 109.9(5) . . ?
O2 Cl1 O3 108.5(4) . . ?
O4 Cl1 O3 110.5(5) . . ?
C11 N11 N12 109.2(5) . . ?
C11 N11 B1 130.9(5) . . ?
N12 N11 B1 119.4(4) . . ?
C13 N12 N11 106.5(4) . . ?
C13 N12 Cu1 136.6(3) . . ?
N11 N12 Cu1 112.1(3) . . ?
C21 N21 N22 108.1(6) . . ?
C21 N21 B1 131.6(6) . . ?
N22 N21 B1 120.3(5) . . ?
C23 N22 N21 107.5(5) . . ?
C23 N22 Cu1 135.7(4) . . ?
N21 N22 Cu1 115.8(4) . . ?
C31 N31 N32 108.3(5) . . ?
C31 N31 B1 128.7(5) . . ?
N32 N31 B1 122.7(5) . . ?
C33 N32 N31 106.9(5) . . ?
C33 N32 Cu1 140.9(4) . . ?
N31 N32 Cu1 112.1(4) . . ?
C41 N41 C57 116.3(4) . . ?
C41 N41 Cu1 130.4(4) . . ?
C57 N41 Cu1 113.3(3) . . ?
C56 N42 C58 118.0(5) . . ?
C56 N42 Cu1 128.4(4) . . ?
C58 N42 Cu1 113.6(3) . . ?
C45 N43 C46 116.3(5) . . ?
C52 N44 C51 116.5(5) . . ?
N11 C11 C12 109.2(5) . . ?
C11 C12 C13 105.8(5) . . ?
N12 C13 C12 109.2(5) . . ?
N12 C13 C14 120.8(5) . . ?
C12 C13 C14 130.0(5) . . ?
C19 C14 C15 118.4(5) . . ?
C19 C14 C13 120.7(6) . . ?
C15 C14 C13 120.9(5) . . ?
C14 C15 C16 121.1(6) . . ?
C17 C16 C15 119.1(7) . . ?
C16 C17 C18 120.1(7) . . ?
C17 C18 C19 120.9(7) . . ?
C14 C19 C18 120.3(7) . . ?
N21 C21 C22 109.8(6) . . ?
C21 C22 C23 105.6(6) . . ?
N22 C23 C22 109.0(6) . . ?
N22 C23 C24 120.4(5) . . ?
C22 C23 C24 130.4(6) . . ?
C25 C24 C29 118.3(7) . . ?
C25 C24 C23 121.8(6) . . ?
C29 C24 C23 119.8(7) . . ?
C24 C25 C26 122.0(7) . . ?
C27 C26 C25 119.1(8) . . ?
C28 C27 C26 120.2(8) . . ?
C27 C28 C29 121.3(8) . . ?
C28 C29 C24 119.0(8) . . ?
N31 C31 C32 109.8(5) . . ?
C31 C32 C33 105.8(6) . . ?
N32 C33 C32 109.1(6) . . ?
N32 C33 C34 123.4(5) . . ?
C32 C33 C34 127.4(6) . . ?
C39 C34 C35 118.3(7) . . ?
C39 C34 C33 121.8(5) . . ?
C35 C34 C33 119.9(7) . . ?
C36 C35 C34 120.5(8) . . ?
C35 C36 C37 120.0(8) . . ?
C38 C37 C36 120.9(8) . . ?
C37 C38 C39 119.1(9) . . ?
C34 C39 C38 121.2(7) . . ?
N41 C41 C42 123.6(5) . . ?
C43 C42 C41 119.4(5) . . ?
C42 C43 C44 118.9(5) . . ?
C57 C44 C43 117.3(5) . . ?
C57 C44 C45 119.4(5) . . ?
C43 C44 C45 123.3(5) . . ?
N43 C45 C52 122.6(5) . . ?
N43 C45 C44 117.2(5) . . ?
C52 C45 C44 120.2(5) . . ?
N43 C46 C51 121.2(5) . . ?
N43 C46 C47 119.4(6) . . ?
C51 C46 C47 119.4(5) . . ?
C48 C47 C46 119.4(7) . . ?
C47 C48 C49 121.5(6) . . ?
C50 C49 C48 121.3(6) . . ?
C49 C50 C51 118.8(7) . . ?
N44 C51 C46 121.6(5) . . ?
N44 C51 C50 118.8(6) . . ?
C46 C51 C50 119.6(5) . . ?
N44 C52 C45 121.8(5) . . ?
N44 C52 C53 118.2(5) . . ?
C45 C52 C53 120.0(5) . . ?
C54 C53 C58 117.9(5) . . ?
C54 C53 C52 123.3(5) . . ?
C58 C53 C52 118.8(5) . . ?
C53 C54 C55 118.5(5) . . ?
C56 C55 C54 119.5(5) . . ?
N42 C56 C55 122.8(5) . . ?
N41 C57 C44 124.4(5) . . ?
N41 C57 C58 115.1(5) . . ?
C44 C57 C58 120.4(5) . . ?
N42 C58 C53 123.1(5) . . ?
N42 C58 C57 115.9(5) . . ?
C53 C58 C57 120.9(5) . . ?
N11 B1 N21 110.9(5) . . ?
N11 B1 N31 109.5(5) . . ?
N21 B1 N31 106.3(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
Cu1 N22 2.006(5) . ?
Cu1 N42 2.027(4) . ?
Cu1 N41 2.032(4) . ?
Cu1 N32 2.037(5) . ?
Cu1 N12 2.186(4) . ?
Cl1 O1 1.366(6) . ?
Cl1 O2 1.377(6) . ?
Cl1 O4 1.389(7) . ?
Cl1 O3 1.400(5) . ?
N11 C11 1.326(7) . ?
N11 N12 1.385(6) . ?
N11 B1 1.514(9) . ?
N12 C13 1.340(6) . ?
N21 C21 1.352(8) . ?
N21 N22 1.367(6) . ?
N21 B1 1.530(9) . ?
N22 C23 1.344(8) . ?
N31 C31 1.349(8) . ?
N31 N32 1.380(6) . ?
N31 B1 1.554(9) . ?
N32 C33 1.349(7) . ?
N41 C41 1.335(6) . ?
N41 C57 1.355(6) . ?
N42 C56 1.326(7) . ?
N42 C58 1.346(6) . ?
N43 C45 1.329(6) . ?
N43 C46 1.354(7) . ?
N44 C52 1.323(6) . ?
N44 C51 1.360(7) . ?
C11 C12 1.363(9) . ?
C12 C13 1.397(7) . ?
C13 C14 1.472(7) . ?
C14 C19 1.374(8) . ?
C14 C15 1.387(8) . ?
C15 C16 1.397(8) . ?
C16 C17 1.365(10) . ?
C17 C18 1.365(10) . ?
C18 C19 1.384(9) . ?
C21 C22 1.353(10) . ?
C22 C23 1.401(8) . ?
C23 C24 1.468(9) . ?
C24 C25 1.357(9) . ?
C24 C29 1.411(9) . ?
C25 C26 1.395(9) . ?
C26 C27 1.367(11) . ?
C27 C28 1.358(12) . ?
C28 C29 1.390(11) . ?
C31 C32 1.354(9) . ?
C32 C33 1.400(8) . ?
C33 C34 1.457(8) . ?
C34 C39 1.373(8) . ?
C34 C35 1.399(8) . ?
C35 C36 1.372(11) . ?
C36 C37 1.379(12) . ?
C37 C38 1.356(12) . ?
C38 C39 1.402(9) . ?
C41 C42 1.381(7) . ?
C42 C43 1.373(7) . ?
C43 C44 1.402(7) . ?
C44 C57 1.385(7) . ?
C44 C45 1.462(7) . ?
C45 C52 1.415(8) . ?
C46 C51 1.416(9) . ?
C46 C47 1.419(7) . ?
C47 C48 1.360(9) . ?
C48 C49 1.395(11) . ?
C49 C50 1.372(9) . ?
C50 C51 1.426(8) . ?
C52 C53 1.459(7) . ?
C53 C54 1.388(7) . ?
C53 C58 1.402(7) . ?
C54 C55 1.391(8) . ?
C55 C56 1.382(8) . ?
C57 C58 1.459(7) . ?
