#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:44:19 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179260 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/80/4318055.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_4318055
loop_
_publ_author_name
'Paul V. Bernhardt'
'Evan G. Moore'
'Mark J. Riley'
_publ_section_title
;
 Intramolecular Electronic Energy Transfer in Bichromophoric Macrocyclic
 Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3025
_journal_page_last               3031
_journal_paper_doi               10.1021/ic0255306
_journal_volume                  41
_journal_year                    2002
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C44 H50 Cl2 Cu1 N6 O8'
_chemical_formula_structural     'C44 H50 N6 CL2 O8 CU'
_chemical_formula_sum            'C34 H46 Cl2 Cu N6 O8'
_chemical_formula_weight         801.21
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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_conform_dict_location     ftp://ftp.iucr.org/cifdics/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.1
_audit_creation_date             2002-01-17T11:43:39-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                104.760(10)
_cell_angle_beta                 98.980(10)
_cell_angle_gamma                106.440(10)
_cell_formula_units_Z            2
_cell_length_a                   8.4120(10)
_cell_length_b                   14.536(2)
_cell_length_c                   15.902(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      14
_cell_measurement_theta_min      10
_cell_measurement_wavelength     0.71073
_cell_volume                     1748.0(4)
_computing_cell_refinement       'CAD4 Express (Enraf Nonius, 1994)'
_computing_data_collection       'CAD4 Express (Enraf Nonius, 1994)'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1995)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'scintillation LiI'
_diffrn_detector_dtime           1.195
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 1
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'Enraf Nonius TurboCAD4'
_diffrn_measurement_method       'non-profiled omega/2theta scans'
_diffrn_orient_matrix_type
;
  x-axis points to radiation source
  the matrix is specified in reciprocal space
;
_diffrn_orient_matrix_UB_11      0.88792E-1
_diffrn_orient_matrix_UB_12      0.2423E-2
_diffrn_orient_matrix_UB_13      0.51076E-1
_diffrn_orient_matrix_UB_21      0.88728E-1
_diffrn_orient_matrix_UB_22      0.01397
_diffrn_orient_matrix_UB_23      -0.34583E-1
_diffrn_orient_matrix_UB_31      0.24413E-1
_diffrn_orient_matrix_UB_32      0.74251E-1
_diffrn_orient_matrix_UB_33      0.26393E-1
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1568
_diffrn_reflns_av_unetI/netI     0.4562
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            6577
_diffrn_reflns_theta_full        24.97
_diffrn_reflns_theta_max         24.97
_diffrn_reflns_theta_min         1.54
_diffrn_source                   'Enraf Nonius FR590'
_diffrn_standards_decay_%        16
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.839
_exptl_absorpt_correction_T_max  0.9398
_exptl_absorpt_correction_T_min  0.8229
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details
;
North A.C.T., Phillips D.C. & Mathews F.S. (1968) Acta. Cryst. A24, 351
        Number of psi-scan sets used was   6
        Theta correction was applied.
        Averaged transmission function was used.
        No Fourier smoothing was applied.
;
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.522
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             838
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.492
_refine_diff_density_min         -0.657
_refine_diff_density_rms         0.112
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.933
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     463
_refine_ls_number_reflns         6117
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.933
_refine_ls_R_factor_all          0.342
_refine_ls_R_factor_gt           0.0723
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0736P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1419
_refine_ls_wR_factor_ref         0.2284
_reflns_number_gt                1550
_reflns_number_total             6117
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0255306_s1_2.cif
_cod_data_source_block           1803em19
_cod_database_code               4318055
#BEGIN Tags that were not found in dictionaries:
_exptl_absorpt_factor_mur        0.06
_exptl_absorpt_correction_t_ave  0.8768
_diffrn_standards_decay_corr_max 1.204
_diffrn_standards_decay_corr_min 0.882
#END Tags that were not found in dictionaries
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 1.5 1.5 1 0.0344(7) Uani 1 2 d S . .
Cu2 Cu 0.5 0 0.5 0.0399(7) Uani 1 2 d S . .
N1 N 1.4306(11) 1.4476(7) 0.8642(6) 0.024(2) Uani 1 1 d . . .
H1 H 1.4584 1.3906 0.8483 0.029 Uiso 1 1 calc R . .
N2 N 1.2842(10) 1.4122(7) 1.0127(6) 0.025(2) Uani 1 1 d . . .
H2 H 1.2954 1.3503 1.0047 0.03 Uiso 1 1 calc R . .
N3 N 1.1766(12) 1.2588(7) 0.8445(6) 0.034(3) Uani 1 1 d . . .
H3 H 1.1945 1.2365 0.7897 0.04 Uiso 1 1 d R . .
N4 N 0.7499(10) 0.0690(7) 0.5443(6) 0.031(3) Uani 1 1 d . . .
H4 H 0.7651 0.1327 0.579 0.037 Uiso 1 1 calc R . .
N5 N 0.4854(11) 0.0698(7) 0.4060(6) 0.033(3) Uani 1 1 d . . .
H5 H 0.4834 0.1324 0.4336 0.039 Uiso 1 1 calc R . .
N6 N 0.8118(12) 0.2387(8) 0.4733(7) 0.038(3) Uani 1 1 d . . .
H6 H 0.751 0.2628 0.438 0.046 Uiso 1 1 d R . .
C1 C 1.2782(14) 1.4483(9) 1.1055(7) 0.033(3) Uani 1 1 d . . .
H1A H 1.1987 1.3954 1.1202 0.04 Uiso 1 1 calc R . .
H1B H 1.239 1.5059 1.1148 0.04 Uiso 1 1 calc R . .
C2 C 1.5463(16) 1.5217(9) 0.8349(8) 0.039(4) Uani 1 1 d . . .
H2A H 1.5105 1.5803 0.8398 0.047 Uiso 1 1 calc R . .
H2B H 1.5462 1.4925 0.7728 0.047 Uiso 1 1 calc R . .
C3 C 1.2504(14) 1.4189(9) 0.8180(8) 0.030(3) Uani 1 1 d . . .
H3A H 1.238 1.3888 0.7544 0.036 Uiso 1 1 calc R . .
H3B H 1.2214 1.48 0.8254 0.036 Uiso 1 1 calc R . .
C4 C 1.1198(14) 1.3452(8) 0.8486(8) 0.025(3) Uani 1 1 d . . .
C5 C 0.9432(15) 1.3252(9) 0.7931(8) 0.051(4) Uani 1 1 d . . .
H5A H 0.935 1.2921 0.7313 0.076 Uiso 1 1 calc R . .
H5B H 0.9233 1.3881 0.7988 0.076 Uiso 1 1 calc R . .
H5C H 0.8592 1.2827 0.814 0.076 Uiso 1 1 calc R . .
C6 C 1.0537(15) 1.1742(9) 0.8603(8) 0.036(3) Uani 1 1 d . . .
H6A H 0.9508 1.148 0.812 0.043 Uiso 1 1 calc R . .
H6B H 1.0227 1.2 0.9156 0.043 Uiso 1 1 calc R . .
C7 C 1.1172(16) 1.0861(11) 0.8668(8) 0.035(3) Uani 1 1 d . . .
C8 C 1.2835(17) 1.0979(9) 0.8676(8) 0.039(3) Uani 1 1 d . . .
H8 H 1.3545 1.1572 0.8625 0.047 Uiso 1 1 calc R . .
C9 C 1.3495(18) 1.0197(11) 0.8763(9) 0.050(4) Uani 1 1 d . . .
H9 H 1.4633 1.0278 0.8766 0.06 Uiso 1 1 calc R . .
C10 C 1.2485(17) 0.9352(11) 0.8840(8) 0.045(4) Uani 1 1 d . . .
H10 H 1.2923 0.8844 0.8896 0.054 Uiso 1 1 calc R . .
C11 C 1.0115(16) 0.9999(10) 0.8771(8) 0.032(3) Uani 1 1 d . . .
C12 C 1.0763(16) 0.9215(9) 0.8836(7) 0.028(3) Uani 1 1 d . . .
C13 C 0.9633(17) 0.8319(10) 0.8917(8) 0.044(4) Uani 1 1 d . . .
H13 H 1.0034 0.7796 0.8964 0.053 Uiso 1 1 calc R . .
C14 C 0.8402(17) 0.9879(11) 0.8812(8) 0.042(4) Uani 1 1 d . . .
H14 H 0.7966 1.0392 0.8773 0.051 Uiso 1 1 calc R . .
C15 C 0.7399(16) 0.9026(10) 0.8908(8) 0.039(3) Uani 1 1 d . . .
H15 H 0.6295 0.8972 0.8963 0.046 Uiso 1 1 calc R . .
C16 C 0.7987(17) 0.8219(10) 0.8925(8) 0.042(4) Uani 1 1 d . . .
H16 H 0.7247 0.7616 0.8943 0.05 Uiso 1 1 calc R . .
C17 C 0.862(2) 0.5135(14) 0.6705(10) 0.062(5) Uani 1 1 d . . .
H17 H 0.7674 0.521 0.6907 0.075 Uiso 1 1 calc R . .
C18 C 0.8493(16) 0.4199(10) 0.6058(8) 0.038(4) Uani 1 1 d . . .
H18 H 0.7458 0.3666 0.5847 0.046 Uiso 1 1 calc R . .
C19 C 1.015(3) 0.5903(12) 0.7013(10) 0.068(5) Uani 1 1 d . . .
H19 H 1.0219 0.6491 0.7445 0.082 Uiso 1 1 calc R . .
C20 C 0.9861(18) 0.4097(11) 0.5761(8) 0.042(4) Uani 1 1 d . . .
C21 C 1.159(2) 0.5859(11) 0.6722(9) 0.046(4) Uani 1 1 d . . .
C22 C 1.1471(18) 0.4924(11) 0.6093(8) 0.035(4) Uani 1 1 d . . .
C23 C 1.315(2) 0.6661(11) 0.7065(10) 0.065(5) Uani 1 1 d . . .
H23 H 1.322 0.7238 0.751 0.077 Uiso 1 1 calc R . .
C24 C 1.2954(18) 0.4914(11) 0.5825(9) 0.051(4) Uani 1 1 d . . .
H24 H 1.2936 0.4326 0.5413 0.061 Uiso 1 1 calc R . .
C25 C 1.454(2) 0.6619(14) 0.6772(11) 0.070(5) Uani 1 1 d . . .
H25 H 1.5553 0.7168 0.6984 0.084 Uiso 1 1 calc R . .
C26 C 1.443(2) 0.5709(14) 0.6125(11) 0.064(5) Uani 1 1 d . . .
H26 H 1.5372 0.5661 0.5907 0.077 Uiso 1 1 calc R . .
C27 C 0.9854(17) 0.3128(10) 0.5101(9) 0.051(4) Uani 1 1 d . . .
H27A H 1.032 0.3287 0.4614 0.061 Uiso 1 1 calc R . .
H27B H 1.0579 0.2837 0.5403 0.061 Uiso 1 1 calc R . .
C28 C 0.8058(14) 0.1391(9) 0.4194(8) 0.032(3) Uani 1 1 d . . .
C29 C 1.1258(14) 1.3956(9) 0.9454(8) 0.030(3) Uani 1 1 d . . .
H29A H 1.1116 1.4606 0.9504 0.036 Uiso 1 1 calc R . .
H29B H 1.029 1.3546 0.9609 0.036 Uiso 1 1 calc R . .
C30 C 0.6256(14) 0.0837(9) 0.3593(8) 0.035(3) Uani 1 1 d . . .
H30A H 0.6047 0.1207 0.3183 0.042 Uiso 1 1 calc R . .
H30B H 0.6209 0.0177 0.3235 0.042 Uiso 1 1 calc R . .
C31 C 0.8540(14) 0.0810(9) 0.4780(8) 0.037(3) Uani 1 1 d . . .
H31A H 0.8432 0.0144 0.4403 0.044 Uiso 1 1 calc R . .
H31B H 0.9732 0.1149 0.51 0.044 Uiso 1 1 calc R . .
C32 C 0.9256(15) 0.1446(10) 0.3548(8) 0.044(4) Uani 1 1 d . . .
H32A H 0.8967 0.1814 0.3159 0.065 Uiso 1 1 calc R . .
H32B H 0.9124 0.0774 0.3194 0.065 Uiso 1 1 calc R . .
H32C H 1.0421 0.1784 0.3889 0.065 Uiso 1 1 calc R . .
C33 C 0.8128(15) 0.0187(11) 0.6061(8) 0.049(4) Uani 1 1 d . . .
H33A H 0.9193 0.0648 0.6479 0.059 Uiso 1 1 calc R . .
H33B H 0.8343 -0.0402 0.5721 0.059 Uiso 1 1 calc R . .
C34 C 0.3189(15) 0.0131(10) 0.3425(8) 0.041(4) Uani 1 1 d . . .
H34A H 0.3254 -0.0462 0.3002 0.049 Uiso 1 1 calc R . .
H34B H 0.286 0.0549 0.3092 0.049 Uiso 1 1 calc R . .
Cl1 Cl 0.6897(4) 1.2992(3) 1.0179(2) 0.0369(9) Uani 1 1 d . . .
O1 O 0.5660(12) 1.2625(8) 1.0598(7) 0.085(4) Uani 1 1 d . . .
O2 O 0.8469(12) 1.3629(7) 1.0832(7) 0.065(3) Uani 1 1 d . . .
O3 O 0.6311(12) 1.3614(7) 0.9717(7) 0.074(3) Uani 1 1 d . . .
O4 O 0.7168(12) 1.2199(7) 0.9563(7) 0.064(3) Uani 1 1 d . . .
Cl2 Cl 0.4022(5) 0.2201(3) 0.6254(3) 0.0460(10) Uani 1 1 d . . .
O5 O 0.3793(15) 0.2357(9) 0.5404(8) 0.089(4) Uani 1 1 d . . .
O6 O 0.2429(11) 0.1849(8) 0.6442(6) 0.071(3) Uani 1 1 d . . .
O7 O 0.4903(12) 0.1496(7) 0.6216(6) 0.063(3) Uani 1 1 d . . .
O8 O 0.5031(13) 0.3119(8) 0.6911(8) 0.091(4) 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 0 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 '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'
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
3 2 -10
4 -1 2
-1 5 -1
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 Cu1 N2 180.0(5) 2_887 . ?
N2 Cu1 N1 93.8(4) 2_887 2_887 ?
N2 Cu1 N1 86.2(4) . 2_887 ?
N2 Cu1 N1 86.2(3) 2_887 . ?
N2 Cu1 N1 93.8(4) . . ?
N1 Cu1 N1 180.000(5) 2_887 . ?
N4 Cu2 N4 180.0000(10) . 2_656 ?
N4 Cu2 N5 87.7(4) . 2_656 ?
N4 Cu2 N5 92.3(4) 2_656 2_656 ?
N4 Cu2 N5 92.3(4) . . ?
N4 Cu2 N5 87.7(4) 2_656 . ?
N5 Cu2 N5 180.0000(10) 2_656 . ?
C2 N1 C3 113.5(9) . . ?
C2 N1 Cu1 105.6(7) . . ?
C3 N1 Cu1 119.1(7) . . ?
C1 N2 C29 115.0(8) . . ?
C1 N2 Cu1 107.2(7) . . ?
C29 N2 Cu1 116.5(7) . . ?
C4 N3 C6 113.8(9) . . ?
C33 N4 C31 112.2(8) . . ?
C33 N4 Cu2 107.0(7) . . ?
C31 N4 Cu2 118.7(7) . . ?
C34 N5 C30 111.5(9) . . ?
C34 N5 Cu2 106.1(7) . . ?
C30 N5 Cu2 117.3(7) . . ?
C28 N6 C27 113.9(9) . . ?
N2 C1 C2 109.2(9) . 2_887 ?
N1 C2 C1 107.3(9) . 2_887 ?
N1 C3 C4 116.6(9) . . ?
N3 C4 C5 117.4(10) . . ?
N3 C4 C29 108.2(9) . . ?
C5 C4 C29 107.6(9) . . ?
N3 C4 C3 106.4(9) . . ?
C5 C4 C3 108.4(10) . . ?
C29 C4 C3 108.6(9) . . ?
N3 C6 C7 115.3(10) . . ?
C8 C7 C11 120.7(12) . . ?
C8 C7 C6 118.1(12) . . ?
C11 C7 C6 121.1(11) . . ?
C7 C8 C9 120.1(13) . . ?
C10 C9 C8 120.1(14) . . ?
C9 C10 C12 120.8(13) . . ?
C7 C11 C12 119.0(12) . . ?
C7 C11 C14 121.8(12) . . ?
C12 C11 C14 119.2(12) . . ?
C10 C12 C11 119.3(12) . . ?
C10 C12 C13 122.6(12) . . ?
C11 C12 C13 118.1(12) . . ?
C16 C13 C12 121.0(12) . . ?
C15 C14 C11 120.3(13) . . ?
C14 C15 C16 121.4(12) . . ?
C13 C16 C15 119.8(12) . . ?
C19 C17 C18 119.3(14) . . ?
C20 C18 C17 120.2(13) . . ?
C17 C19 C21 123.6(15) . . ?
C18 C20 C22 119.9(13) . . ?
C18 C20 C27 123.7(13) . . ?
C22 C20 C27 116.4(12) . . ?
C19 C21 C23 122.1(16) . . ?
C19 C21 C22 117.1(15) . . ?
C23 C21 C22 120.7(14) . . ?
C24 C22 C21 114.9(14) . . ?
C24 C22 C20 125.1(13) . . ?
C21 C22 C20 120.0(13) . . ?
C25 C23 C21 121.9(16) . . ?
C26 C24 C22 123.8(16) . . ?
C23 C25 C26 118.0(16) . . ?
C24 C26 C25 120.5(16) . . ?
N6 C27 C20 111.4(11) . . ?
N6 C28 C31 110.9(10) . . ?
N6 C28 C30 108.0(9) . . ?
C31 C28 C30 111.4(10) . . ?
N6 C28 C32 113.2(10) . . ?
C31 C28 C32 107.8(10) . . ?
C30 C28 C32 105.5(9) . . ?
N2 C29 C4 116.0(9) . . ?
N5 C30 C28 115.9(9) . . ?
N4 C31 C28 114.4(9) . . ?
N4 C33 C34 109.9(9) . 2_656 ?
N5 C34 C33 109.1(9) . 2_656 ?
O1 Cl1 O4 111.2(6) . . ?
O1 Cl1 O2 110.4(6) . . ?
O4 Cl1 O2 110.5(6) . . ?
O1 Cl1 O3 107.3(7) . . ?
O4 Cl1 O3 110.0(6) . . ?
O2 Cl1 O3 107.5(6) . . ?
O6 Cl2 O8 109.8(6) . . ?
O6 Cl2 O5 109.8(7) . . ?
O8 Cl2 O5 109.0(8) . . ?
O6 Cl2 O7 112.0(6) . . ?
O8 Cl2 O7 109.2(6) . . ?
O5 Cl2 O7 107.1(6) . . ?
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 N2 1.974(8) 2_887 ?
Cu1 N2 1.974(8) . ?
Cu1 N1 2.025(8) 2_887 ?
Cu1 N1 2.025(8) . ?
Cu2 N4 1.976(8) . ?
Cu2 N4 1.976(8) 2_656 ?
Cu2 N5 2.017(9) 2_656 ?
Cu2 N5 2.017(9) . ?
N1 C2 1.459(13) . ?
N1 C3 1.466(13) . ?
N2 C1 1.449(12) . ?
N2 C29 1.490(13) . ?
N3 C4 1.455(13) . ?
N3 C6 1.471(14) . ?
N4 C33 1.485(13) . ?
N4 C31 1.485(13) . ?
N5 C34 1.463(13) . ?
N5 C30 1.482(12) . ?
N6 C28 1.465(14) . ?
N6 C27 1.469(15) . ?
C1 C2 1.502(15) 2_887 ?
C2 C1 1.502(15) 2_887 ?
C3 C4 1.535(15) . ?
C4 C5 1.512(15) . ?
C4 C29 1.514(15) . ?
C6 C7 1.541(16) . ?
C7 C8 1.358(15) . ?
C7 C11 1.380(16) . ?
C8 C9 1.427(17) . ?
C9 C10 1.327(17) . ?
C10 C12 1.404(16) . ?
C11 C12 1.414(15) . ?
C11 C14 1.416(16) . ?
C12 C13 1.428(16) . ?
C13 C16 1.353(16) . ?
C14 C15 1.348(16) . ?
C15 C16 1.400(16) . ?
C17 C19 1.36(2) . ?
C17 C18 1.445(18) . ?
C18 C20 1.342(15) . ?
C19 C21 1.378(19) . ?
C20 C22 1.445(17) . ?
C20 C27 1.525(17) . ?
C21 C23 1.402(19) . ?
C21 C22 1.434(17) . ?
C22 C24 1.383(17) . ?
C23 C25 1.336(19) . ?
C24 C26 1.349(18) . ?
C25 C26 1.42(2) . ?
C28 C31 1.491(15) . ?
C28 C30 1.524(15) . ?
C28 C32 1.549(15) . ?
C33 C34 1.513(15) 2_656 ?
C34 C33 1.513(15) 2_656 ?
Cl1 O1 1.377(9) . ?
Cl1 O4 1.408(9) . ?
Cl1 O2 1.440(9) . ?
Cl1 O3 1.441(9) . ?
Cl2 O6 1.401(9) . ?
Cl2 O8 1.401(10) . ?
Cl2 O5 1.420(11) . ?
Cl2 O7 1.420(9) . ?
