#------------------------------------------------------------------------------
#$Date: 2016-03-25 16:25:48 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179969 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/63/7026336.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_7026336
loop_
_publ_author_name
'Xu, Feng'
'Huang, Wei'
'You, Xiao-Zeng'
_publ_section_title
;
 Novel cyano-bridged mixed-valent copper complexes formed by completely in
 situ synthetic method via the cleavage of C-C bond in acetonitrile.
;
_journal_issue                   44
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10652
_journal_page_last               10658
_journal_paper_doi               10.1039/c0dt00345j
_journal_volume                  39
_journal_year                    2010
_chemical_formula_moiety         'C75 H48 Cu4 N15, 3(Cl O4), 2(H2 O)'
_chemical_formula_sum            'C75 H52 Cl3 Cu4 N15 O14'
_chemical_formula_weight         1747.87
_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
_cell_angle_alpha                96.256(13)
_cell_angle_beta                 99.056(13)
_cell_angle_gamma                114.199(9)
_cell_formula_units_Z            1
_cell_length_a                   12.761(10)
_cell_length_b                   13.021(11)
_cell_length_c                   13.671(12)
_cell_measurement_reflns_used    1505
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      19.237
_cell_measurement_theta_min      2.541
_cell_volume                     2008(3)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (BRUKER 2000)'
_computing_data_reduction        'SAINT (BRUKER 2000)'
_computing_molecular_graphics    'SHELXL-97 (Sheldrick, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.958
_diffrn_measured_fraction_theta_max 0.958
_diffrn_measurement_device_type  'Bruker 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  0.1080
_diffrn_reflns_av_sigmaI/netI    0.1803
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            9482
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.09
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.215
_exptl_absorpt_correction_T_max  0.8881
_exptl_absorpt_correction_T_min  0.8881
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker(2000)'
_exptl_crystal_colour            'dark yellow'
_exptl_crystal_density_diffrn    1.446
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             886
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.753
_refine_diff_density_min         -0.588
_refine_diff_density_rms         0.101
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.987
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     531
_refine_ls_number_reflns         6784
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.987
_refine_ls_R_factor_all          0.1919
_refine_ls_R_factor_gt           0.0797
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0536P)²+1.9680P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1689
_refine_ls_wR_factor_ref         0.1921
_reflns_number_gt                2669
_reflns_number_total             6784
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0dt00345j.txt
_cod_data_source_block           7
_cod_database_code               7026336
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 0.21662(9) 0.18071(8) 0.48099(7) 0.0556(4) Uani 1 1 d . . .
Cu2 Cu 0.17701(10) 0.16313(9) 0.11378(8) 0.0677(4) Uani 1 1 d . . .
C1 C 0.1859(9) -0.0549(9) 0.4129(8) 0.087(3) Uani 1 1 d . . .
H1 H 0.2033 -0.0339 0.3525 0.105 Uiso 1 1 calc R . .
C2 C 0.1703(9) -0.1647(10) 0.4296(10) 0.098(4) Uani 1 1 d . . .
H2 H 0.1789 -0.2145 0.3808 0.117 Uiso 1 1 calc R . .
C3 C 0.1431(9) -0.1978(9) 0.5158(10) 0.092(3) Uani 1 1 d . . .
H3 H 0.1300 -0.2715 0.5250 0.111 Uiso 1 1 calc R . .
C4 C 0.1341(7) -0.1212(9) 0.5932(8) 0.070(3) Uani 1 1 d . . .
C5 C 0.1071(8) -0.1444(9) 0.6897(9) 0.087(3) Uani 1 1 d . . .
H5 H 0.0969 -0.2143 0.7073 0.104 Uiso 1 1 calc R . .
C6 C 0.0967(9) -0.0657(11) 0.7533(9) 0.094(3) Uani 1 1 d . . .
H6 H 0.0838 -0.0806 0.8165 0.113 Uiso 1 1 calc R . .
C7 C 0.1047(7) 0.0400(8) 0.7288(7) 0.066(3) Uani 1 1 d . . .
C8 C 0.0887(8) 0.1177(9) 0.7904(7) 0.072(3) Uani 1 1 d . . .
H8 H 0.0697 0.1035 0.8521 0.086 Uiso 1 1 calc R . .
C9 C 0.1012(8) 0.2179(9) 0.7601(6) 0.073(3) Uani 1 1 d . . .
H9 H 0.0882 0.2718 0.8004 0.088 Uiso 1 1 calc R . .
C10 C 0.1326(7) 0.2391(8) 0.6714(7) 0.067(3) Uani 1 1 d . . .
H10 H 0.1424 0.3088 0.6534 0.081 Uiso 1 1 calc R . .
C11 C 0.1361(7) 0.0641(8) 0.6370(7) 0.054(2) Uani 1 1 d . . .
C12 C 0.1479(7) -0.0170(7) 0.5686(7) 0.061(2) Uani 1 1 d . . .
C13 C 0.1922(9) 0.3966(9) 0.4757(7) 0.072(3) Uani 1 1 d . . .
H13 H 0.1191 0.3511 0.4328 0.087 Uiso 1 1 calc R . .
C14 C 0.2239(10) 0.5139(9) 0.5059(8) 0.079(3) Uani 1 1 d . . .
H14 H 0.1723 0.5449 0.4846 0.095 Uiso 1 1 calc R . .
C15 C 0.3308(11) 0.5807(8) 0.5665(8) 0.077(3) Uani 1 1 d . . .
H15 H 0.3533 0.6587 0.5869 0.093 Uiso 1 1 calc R . .
C16 C 0.4071(9) 0.5347(8) 0.5985(6) 0.061(2) Uani 1 1 d . . .
C17 C 0.5219(11) 0.5958(9) 0.6593(7) 0.084(3) Uani 1 1 d . . .
H17 H 0.5493 0.6741 0.6827 0.101 Uiso 1 1 calc R . .
C18 C 0.5939(10) 0.5462(10) 0.6853(7) 0.088(4) Uani 1 1 d . . .
H18 H 0.6694 0.5910 0.7247 0.105 Uiso 1 1 calc R . .
C19 C 0.5567(9) 0.4276(10) 0.6538(7) 0.066(3) Uani 1 1 d . . .
C20 C 0.6239(10) 0.3726(13) 0.6767(8) 0.092(4) Uani 1 1 d . . .
H20 H 0.7002 0.4138 0.7155 0.110 Uiso 1 1 calc R . .
C21 C 0.5821(10) 0.2588(13) 0.6444(9) 0.098(4) Uani 1 1 d . . .
H21 H 0.6284 0.2210 0.6612 0.118 Uiso 1 1 calc R . .
C22 C 0.4671(10) 0.1981(9) 0.5846(7) 0.078(3) Uani 1 1 d . . .
H22 H 0.4382 0.1197 0.5609 0.093 Uiso 1 1 calc R . .
C23 C 0.4431(8) 0.3635(8) 0.5943(6) 0.052(2) Uani 1 1 d . . .
C24 C 0.3684(8) 0.4142(8) 0.5661(6) 0.053(2) Uani 1 1 d . . .
C25 C 0.1981(7) 0.1678(7) 0.2542(7) 0.059(2) Uani 1 1 d . . .
C26 C 0.3584(11) 0.1315(11) 0.0076(10) 0.113(4) Uani 1 1 d . . .
H26 H 0.3454 0.0665 0.0355 0.136 Uiso 1 1 calc R . .
C27 C 0.4373(12) 0.1632(17) -0.0632(13) 0.149(6) Uani 1 1 d . . .
H27 H 0.4787 0.1207 -0.0763 0.179 Uiso 1 1 calc R . .
C28 C 0.4500(16) 0.2490(19) -0.1072(13) 0.157(8) Uani 1 1 d . . .
H28 H 0.4945 0.2633 -0.1562 0.189 Uiso 1 1 calc R . .
C29 C 0.3995(11) 0.3178(16) -0.0831(10) 0.115(5) Uani 1 1 d . . .
C30 C 0.4139(13) 0.4149(15) -0.1258(10) 0.129(6) Uani 1 1 d . . .
H30 H 0.4619 0.4345 -0.1718 0.155 Uiso 1 1 calc R . .
C31 C 0.3616(13) 0.4772(14) -0.1021(11) 0.121(5) Uani 1 1 d . . .
H31 H 0.3721 0.5410 -0.1313 0.145 Uiso 1 1 calc R . .
C32 C 0.2909(11) 0.4500(10) -0.0344(8) 0.085(3) Uani 1 1 d . . .
C33 C 0.2307(13) 0.5134(11) -0.0050(11) 0.117(4) Uani 1 1 d . . .
H33 H 0.2407 0.5803 -0.0288 0.140 Uiso 1 1 calc R . .
C34 C 0.1575(13) 0.4753(14) 0.0589(10) 0.118(4) Uani 1 1 d . . .
H34 H 0.1171 0.5170 0.0773 0.142 Uiso 1 1 calc R . .
C35 C 0.1410(11) 0.3792(10) 0.0967(8) 0.083(3) Uani 1 1 d . . .
H35 H 0.0916 0.3573 0.1414 0.100 Uiso 1 1 calc R . .
C36 C 0.2681(9) 0.3529(8) 0.0100(6) 0.066(3) Uani 1 1 d . . .
C37 C 0.3248(8) 0.2851(9) -0.0160(7) 0.066(3) Uani 1 1 d . . .
C38 C 0.0414(7) 0.0381(7) 0.0256(5) 0.074(3) Uani 0.50 1 d P . .
Cl1 Cl 0.9695(4) 0.4974(3) 0.2793(3) 0.1016(10) Uani 1 1 d . . .
Cl2 Cl 0.4981(9) 0.9438(7) 0.6870(9) 0.131(3) Uani 0.50 1 d PD . .
N1 N 0.1764(6) 0.0182(6) 0.4805(5) 0.0590(19) Uani 1 1 d . . .
N2 N 0.1501(6) 0.1645(6) 0.6086(5) 0.0550(18) Uani 1 1 d . . .
N3 N 0.2606(6) 0.3475(5) 0.5051(5) 0.0503(17) Uani 1 1 d . . .
N4 N 0.3997(7) 0.2493(7) 0.5615(5) 0.0586(19) Uani 1 1 d . . .
N5 N 0.3067(7) 0.1976(8) 0.0303(6) 0.079(2) Uani 1 1 d . . .
N6 N 0.1931(7) 0.3188(7) 0.0712(5) 0.064(2) Uani 1 1 d . . .
N7 N 0.2014(6) 0.1667(6) 0.3372(6) 0.066(2) Uani 1 1 d . . .
N8 N 0.0414(7) 0.0381(7) 0.0256(5) 0.074(3) Uani 0.50 1 d P . .
O1 O 1.0697(18) 0.5713(12) 0.2646(14) 0.346(12) Uani 1 1 d . . .
O2 O 0.981(2) 0.4104(13) 0.256(2) 0.372(14) Uani 1 1 d . . .
O3 O 0.9791(12) 0.517(2) 0.3782(12) 0.347(12) Uani 1 1 d . . .
O4 O 0.930(4) 0.436(5) 0.176(3) 0.196(8) Uani 0.310(14) 1 d P . .
O4' O 0.8729(16) 0.5184(16) 0.2553(11) 0.196(8) Uani 0.690(14) 1 d P . .
O5 O 0.429(3) 0.955(4) 0.711(3) 0.30(2) Uani 0.50 1 d P A .
O6 O 0.535(4) 0.935(5) 0.646(5) 0.53(6) Uani 0.50 1 d P A .
O7 O 0.554(7) 1.013(7) 0.760(6) 0.25(3) Uani 0.165(14) 1 d P A 1
O7' O 0.411(4) 0.881(4) 0.616(4) 0.25(3) Uani 0.335(14) 1 d P A 2
O8 O 0.460(4) 0.850(3) 0.750(2) 0.94(12) Uani 0.50 1 d PD A .
O9 O 0.819(2) 0.1919(11) 0.9328(18) 0.466(17) Uani 1 1 d . . .
H9A H 0.8046 0.1550 0.8733 0.698 Uiso 1 1 d R . .
H9B H 0.7538 0.1776 0.9499 0.698 Uiso 1 1 d 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'
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
N7 Cu1 N1 94.9(3) . .
N7 Cu1 N3 94.2(3) . .
N1 Cu1 N3 170.9(3) . .
N7 Cu1 N2 153.2(3) . .
N1 Cu1 N2 81.0(3) . .
N3 Cu1 N2 91.0(3) . .
N7 Cu1 N4 111.9(3) . .
N1 Cu1 N4 97.2(3) . .
N3 Cu1 N4 79.1(3) . .
N2 Cu1 N4 94.9(2) . .
C25 Cu2 C38 118.5(3) . .
C25 Cu2 N5 126.7(4) . .
C38 Cu2 N5 103.5(3) . .
C25 Cu2 N6 114.1(3) . .
C38 Cu2 N6 109.2(3) . .
N5 Cu2 N6 77.3(4) . .
N1 C1 C2 121.5(10) . .
N1 C1 H1 119.2 . .
C2 C1 H1 119.2 . .
C3 C2 C1 120.4(11) . .
C3 C2 H2 119.8 . .
C1 C2 H2 119.8 . .
C2 C3 C4 120.7(11) . .
C2 C3 H3 119.6 . .
C4 C3 H3 119.6 . .
C12 C4 C3 114.4(10) . .
C12 C4 C5 118.8(10) . .
C3 C4 C5 126.7(11) . .
C6 C5 C4 120.1(10) . .
C6 C5 H5 119.9 . .
C4 C5 H5 119.9 . .
C5 C6 C7 122.7(11) . .
C5 C6 H6 118.6 . .
C7 C6 H6 118.6 . .
C8 C7 C11 120.0(9) . .
C8 C7 C6 123.2(10) . .
C11 C7 C6 116.7(10) . .
C7 C8 C9 118.3(9) . .
C7 C8 H8 120.8 . .
C9 C8 H8 120.8 . .
C10 C9 C8 120.3(9) . .
C10 C9 H9 119.9 . .
C8 C9 H9 119.9 . .
N2 C10 C9 123.1(9) . .
N2 C10 H10 118.5 . .
C9 C10 H10 118.5 . .
N2 C11 C12 117.3(8) . .
N2 C11 C7 121.1(9) . .
C12 C11 C7 121.5(9) . .
C4 C12 N1 125.3(9) . .
C4 C12 C11 119.9(9) . .
N1 C12 C11 114.8(8) . .
N3 C13 C14 123.4(9) . .
N3 C13 H13 118.3 . .
C14 C13 H13 118.3 . .
C15 C14 C13 118.6(10) . .
C15 C14 H14 120.7 . .
C13 C14 H14 120.7 . .
C14 C15 C16 120.7(10) . .
C14 C15 H15 119.6 . .
C16 C15 H15 119.6 . .
C15 C16 C17 126.0(10) . .
C15 C16 C24 117.7(9) . .
C17 C16 C24 116.2(10) . .
C18 C17 C16 123.2(11) . .
C18 C17 H17 118.4 . .
C16 C17 H17 118.4 . .
C17 C18 C19 121.1(10) . .
C17 C18 H18 119.5 . .
C19 C18 H18 119.5 . .
C20 C19 C23 118.1(11) . .
C20 C19 C18 124.2(12) . .
C23 C19 C18 117.7(11) . .
C21 C20 C19 121.0(11) . .
C21 C20 H20 119.5 . .
C19 C20 H20 119.5 . .
C20 C21 C22 118.7(11) . .
C20 C21 H21 120.6 . .
C22 C21 H21 120.6 . .
N4 C22 C21 121.6(10) . .
N4 C22 H22 119.2 . .
C21 C22 H22 119.2 . .
N4 C23 C24 116.6(8) . .
N4 C23 C19 121.7(10) . .
C24 C23 C19 121.7(10) . .
N3 C24 C23 118.6(8) . .
N3 C24 C16 121.2(9) . .
C23 C24 C16 120.2(9) . .
N7 C25 Cu2 174.6(7) . .
N5 C26 C27 118.4(12) . .
N5 C26 H26 120.8 . .
C27 C26 H26 120.8 . .
C28 C27 C26 121.1(16) . .
C28 C27 H27 119.4 . .
C26 C27 H27 119.4 . .
C27 C28 C29 120.6(18) . .
C27 C28 H28 119.7 . .
C29 C28 H28 119.7 . .
C28 C29 C37 116.6(17) . .
C28 C29 C30 123.1(16) . .
C37 C29 C30 120.2(15) . .
C31 C30 C29 121.1(15) . .
C31 C30 H30 119.5 . .
C29 C30 H30 119.5 . .
C30 C31 C32 120.4(16) . .
C30 C31 H31 119.8 . .
C32 C31 H31 119.8 . .
C31 C32 C36 122.9(14) . .
C31 C32 C33 123.8(14) . .
C36 C32 C33 113.3(12) . .
C34 C33 C32 119.0(13) . .
C34 C33 H33 120.5 . .
C32 C33 H33 120.5 . .
C35 C34 C33 122.8(13) . .
C35 C34 H34 118.6 . .
C33 C34 H34 118.6 . .
N6 C35 C34 120.2(12) . .
N6 C35 H35 119.9 . .
C34 C35 H35 119.9 . .
N6 C36 C37 118.5(9) . .
N6 C36 C32 124.8(11) . .
C37 C36 C32 116.7(11) . .
N5 C37 C29 125.5(13) . .
N5 C37 C36 115.7(9) . .
C29 C37 C36 118.8(13) . .
N8 C38 C38 0.0(14) 2 2
N8 C38 Cu2 178.3(10) 2 .
C38 C38 Cu2 178.3(10) 2 .
O2 Cl1 O1 98.2(12) . .
O2 Cl1 O3 108.4(15) . .
O1 Cl1 O3 105.3(11) . .
O2 Cl1 O4' 129.6(16) . .
O1 Cl1 O4' 117.8(13) . .
O3 Cl1 O4' 95.5(9) . .
O2 Cl1 O4 59.0(14) . .
O1 Cl1 O4 94(2) . .
O3 Cl1 O4 159(2) . .
O4' Cl1 O4 83.2(14) . .
O6 Cl2 O5 155(6) . .
O6 Cl2 O7 116(6) . .
O5 Cl2 O7 83(4) . .
O6 Cl2 O7' 82(4) . .
O5 Cl2 O7' 77(3) . .
O7 Cl2 O7' 160(5) . .
O6 Cl2 O8 115(5) . .
O5 Cl2 O8 79(3) . .
O7 Cl2 O8 90(5) . .
O7' Cl2 O8 90(3) . .
C1 N1 C12 117.6(8) . .
C1 N1 Cu1 127.8(7) . .
C12 N1 Cu1 114.2(6) . .
C10 N2 C11 117.2(8) . .
C10 N2 Cu1 131.3(6) . .
C11 N2 Cu1 110.9(6) . .
C13 N3 C24 118.3(8) . .
C13 N3 Cu1 126.4(6) . .
C24 N3 Cu1 115.0(6) . .
C22 N4 C23 118.9(9) . .
C22 N4 Cu1 131.0(7) . .
C23 N4 Cu1 110.0(6) . .
C37 N5 C26 117.4(10) . .
C37 N5 Cu2 115.4(7) . .
C26 N5 Cu2 126.4(8) . .
C35 N6 C36 119.9(10) . .
C35 N6 Cu2 127.7(8) . .
C36 N6 Cu2 112.5(7) . .
C25 N7 Cu1 174.4(7) . .
H9A O9 H9B 108.2 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 N7 1.925(8) .
Cu1 N1 1.962(7) .
Cu1 N3 1.982(7) .
Cu1 N2 2.051(7) .
Cu1 N4 2.175(8) .
Cu2 C25 1.887(9) .
Cu2 C38 1.925(7) .
Cu2 N5 2.083(8) .
Cu2 N6 2.108(8) .
C1 N1 1.308(10) .
C1 C2 1.410(14) .
C1 H1 0.9300 .
C2 C3 1.347(13) .
C2 H2 0.9300 .
C3 C4 1.424(13) .
C3 H3 0.9300 .
C4 C12 1.381(12) .
C4 C5 1.446(13) .
C5 C6 1.334(13) .
C5 H5 0.9300 .
C6 C7 1.418(13) .
C6 H6 0.9300 .
C7 C8 1.346(12) .
C7 C11 1.405(11) .
C8 C9 1.367(12) .
C8 H8 0.9300 .
C9 C10 1.358(11) .
C9 H9 0.9300 .
C10 N2 1.337(10) .
C10 H10 0.9300 .
C11 N2 1.354(10) .
C11 C12 1.404(11) .
C12 N1 1.384(10) .
C13 N3 1.317(10) .
C13 C14 1.404(12) .
C13 H13 0.9300 .
C14 C15 1.348(13) .
C14 H14 0.9300 .
C15 C16 1.378(12) .
C15 H15 0.9300 .
C16 C17 1.409(13) .
C16 C24 1.430(11) .
C17 C18 1.351(13) .
C17 H17 0.9300 .
C18 C19 1.408(13) .
C18 H18 0.9300 .
C19 C20 1.347(13) .
C19 C23 1.396(12) .
C20 C21 1.346(14) .
C20 H20 0.9300 .
C21 C22 1.406(13) .
C21 H21 0.9300 .
C22 N4 1.309(11) .
C22 H22 0.9300 .
C23 N4 1.350(10) .
C23 C24 1.396(11) .
C24 N3 1.358(10) .
C25 N7 1.130(9) .
C26 N5 1.321(13) .
C26 C27 1.473(18) .
C26 H26 0.9300 .
C27 C28 1.29(2) .
C27 H27 0.9300 .
C28 C29 1.34(2) .
C28 H28 0.9300 .
C29 C37 1.400(14) .
C29 C30 1.406(19) .
C30 C31 1.288(18) .
C30 H30 0.9300 .
C31 C32 1.367(16) .
C31 H31 0.9300 .
C32 C36 1.405(13) .
C32 C33 1.407(16) .
C33 C34 1.360(16) .
C33 H33 0.9300 .
C34 C35 1.355(16) .
C34 H34 0.9300 .
C35 N6 1.274(12) .
C35 H35 0.9300 .
C36 N6 1.341(11) .
C36 C37 1.402(13) .
C37 N5 1.319(11) .
C38 N8 1.160(13) 2
C38 C38 1.160(13) 2
Cl1 O2 1.215(13) .
Cl1 O1 1.310(14) .
Cl1 O3 1.325(14) .
Cl1 O4' 1.367(14) .
Cl1 O4 1.44(4) .
Cl2 O6 0.81(3) .
Cl2 O5 1.05(2) .
Cl2 O7 1.17(6) .
Cl2 O7' 1.26(3) .
Cl2 O8 1.53(2) .
O9 H9A 0.8485 .
O9 H9B 0.8560 .
