#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/04/7010401.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_7010401
loop_
_publ_author_name
'Choi, Min-Ho'
'Kim, Bok Jo'
'Kim, Il-Chool'
'Kim, Seo-Hyang'
'Kim, Yang'
'Harrowfield, Jack M.'
'Lee, Man-Kil'
'Mocerino, Mauro'
'Rukmini, Elisabeth'
'Skelton, Brian W.'
'White, Allan H.'
_publ_section_title
;
 Inter- and intra-molecular pathways in polyamine synthesis from
 diamines †
;
_journal_issue                   5
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              707
_journal_paper_doi               10.1039/b008452m
_journal_year                    2001
_chemical_formula_sum            'C17 H48 Cl4 Cu2 N8 O2'
_chemical_formula_weight         665.53
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_date             98-01-27
_audit_creation_method           from_xtal_archive_file_using_CIFIO
_cell_angle_alpha                99.220(10)
_cell_angle_beta                 112.61(2)
_cell_angle_gamma                90.64(2)
_cell_formula_units_Z            2
_cell_length_a                   12.531(4)
_cell_length_b                   12.271(2)
_cell_length_c                   10.075(2)
_cell_measurement_reflns_used    18
_cell_measurement_temperature    293
_cell_measurement_theta_max      25.1
_cell_measurement_theta_min      16.1
_cell_volume                     1407.2(6)
_computing_cell_refinement       'Enraf Nonius software'
_computing_data_collection       'Enraf Nonius software'
_computing_data_reduction        xtal_DIFDAT_ABSORB_SORTRF_ADDREF
_computing_molecular_graphics    xtal
_computing_publication_material  xtal_BONDLA_CIFIO
_computing_structure_refinement  xtal_CRYLSQ
_computing_structure_solution    xtal
_diffrn_ambient_temperature      293
_diffrn_measurement_device       CAD4
_diffrn_measurement_method       '2θ-ω scans'
_diffrn_radiation_detector       'single counter'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           Mo-K\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  .026
_diffrn_reflns_av_sigmaI/netI    .031
_diffrn_reflns_limit_h_max       2
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            7815
_diffrn_reflns_reduction_process perpendicular_monochr_Lp
_diffrn_reflns_theta_max         27.98
_diffrn_reflns_theta_min         1.69
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  60
_diffrn_standards_number         8
_exptl_absorpt_coefficient_mu    1.92
_exptl_absorpt_correction_T_max  0.47
_exptl_absorpt_correction_T_min  0.28
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   'XTAL absorb'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.571
_exptl_crystal_description       block
_exptl_crystal_F_000             696
_exptl_crystal_size_max          0.75
_exptl_crystal_size_mid          0.65
_exptl_crystal_size_min          0.48
_refine_diff_density_max         .912
_refine_diff_density_min         -.535
_refine_ls_abs_structure_details none
_refine_ls_extinction_coef       1846(245)
_refine_ls_extinction_expression Eq22_p292_"Cryst._Comp."_Munksgaard_1970
_refine_ls_extinction_method     Zachariasen
_refine_ls_goodness_of_fit_all   2.085
_refine_ls_goodness_of_fit_ref   2.262
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     475
_refine_ls_number_reflns         5569
_refine_ls_number_restraints     5
_refine_ls_R_factor_all          .059
_refine_ls_R_factor_gt           .047
_refine_ls_shift/su_max          .097
_refine_ls_shift/su_mean         .005
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         .053
_refine_ls_wR_factor_ref         .052
_reflns_d_resolution_high        .757
_reflns_d_resolution_low         12.074
_reflns_limit_h_max              16
_reflns_limit_h_min              0
_reflns_limit_k_max              16
_reflns_limit_k_min              -16
_reflns_limit_l_max              12
_reflns_limit_l_min              -13
_reflns_number_gt                5569
_reflns_number_total             6779
_reflns_threshold_expression     refl_observed_if_I____>2.000_sigma(I___)
_cod_data_source_file            b008452m.txt
_cod_data_source_block           ykcua
_cod_original_sg_symbol_Hall     -p_1
_cod_original_sg_symbol_H-M      p_-1
_cod_database_code               7010401
loop_
_symmetry_equiv_pos_as_xyz
+x,+y,+z
-x,-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_calc_attached_atom
Cu1 1.25830(4) .81649(3) .90877(5) .0325(2) Uani ? ?
Cu2 .70616(3) .66903(3) .88641(5) .03088(19) Uani ? ?
Cl1 1.34251(8) .62153(8) .85537(13) .0494(5) Uani ? ?
Cl2 .60788(9) .86175(7) .91212(12) .0445(4) Uani ? ?
Cl3 .92380(11) .95269(9) 1.23887(13) .0572(5) Uani ? ?
Cl4 .75045(10) .41169(10) .77352(14) .0656(6) Uani ? ?
C0 .9839(3) .7471(3) .9029(4) .0303(13) Uani ? ?
C11 1.0663(3) .8422(3) 1.0108(4) .0314(14) Uani ? ?
N12 1.1907(2) .8176(2) 1.0686(3) .0289(12) Uani ? ?
C13 1.2560(3) .9051(3) 1.1971(4) .0393(17) Uani ? ?
C14 1.3767(4) .8768(4) 1.2869(5) .047(2) Uani ? ?
C15 1.4427(4) .8270(5) 1.1971(6) .059(3) Uani ? ?
N16 1.4147(3) .8685(4) 1.0629(4) .0497(18) Uani ? ?
C21 1.0355(3) .6900(3) .7962(5) .0369(16) Uani ? ?
N22 1.0989(3) .7682(3) .7500(3) .0347(13) Uani ? ?
C23 1.0991(4) .7199(4) .6056(5) .051(2) Uani ? ?
C24 1.1450(5) .8017(5) .5400(6) .059(3) Uani ? ?
C25 1.2734(5) .8373(6) .6206(6) .066(3) Uani ? ?
N26 1.3004(4) .8953(4) .7705(5) .055(2) Uani ? ?
C31 .9595(3) .6582(3) .9804(5) .0342(15) Uani ? ?
N32 .8733(2) .6870(2) 1.0462(3) .0328(12) Uani ? ?
C33 .8827(3) .6140(3) 1.1535(5) .0419(17) Uani ? ?
C34 .8240(4) .6559(4) 1.2551(5) .0443(18) Uani ? ?
C35 .7021(4) .6876(4) 1.1792(5) .050(2) Uani ? ?
N36 .6443(3) .6238(3) 1.0295(4) .0390(15) Uani ? ?
C41 .8720(3) .7980(3) .8209(4) .0314(14) Uani ? ?
N42 .7705(2) .7148(2) .7425(3) .0314(12) Uani ? ?
C43 .6855(4) .7549(4) .6131(5) .0440(18) Uani ? ?
C44 .5867(4) .6695(4) .5214(5) .050(2) Uani ? ?
C45 .5043(3) .6500(4) .5923(5) .0461(19) Uani ? ?
N46 .5590(3) .5962(3) .7211(4) .0411(16) Uani ? ?
O01 .8547(4) .9140(3) .5036(4) .092(2) Uani ? ?
O02 .8020(4) .5054(3) .5357(5) .102(3) Uani ? ?
H11a 1.046(3) .869(3) 1.094(4) .035(10) Uiso ? ?
H11b 1.062(3) .910(3) .961(4) .035(10) Uiso ? ?
H12 1.201(3) .754(3) 1.104(4) .028(9) Uiso ? ?
H13a 1.203(3) .919(3) 1.259(4) .046(11) Uiso ? ?
H13b 1.249(3) .973(3) 1.162(4) .048(12) Uiso ? ?
H14a 1.370(4) .815(4) 1.337(5) .071(15) Uiso ? ?
H14b 1.414(4) .939(4) 1.337(5) .057(14) Uiso ? ?
H15a 1.513(4) .841(3) 1.250(4) .076(17) Uiso ? ?
H15b 1.426(3) .746(5) 1.167(4) .13(3) Uiso ? ?
H16a 1.452(4) .835(4) 1.015(5) .061(15) Uiso ? ?
H16b 1.419(5) .954(5) 1.094(7) .13(2) Uiso ? ?
H21a .976(3) .644(3) .705(4) .045(11) Uiso ? ?
H21b 1.086(3) .637(3) .839(4) .036(10) Uiso ? ?
H22 1.061(3) .830(3) .736(4) .046(12) Uiso ? ?
H23a 1.014(4) .699(4) .533(5) .067(14) Uiso ? ?
H23b 1.135(3) .662(3) .614(4) .039(11) Uiso ? ?
H24a 1.090(4) .868(4) .533(5) .074(15) Uiso ? ?
H24b 1.128(4) .771(4) .454(5) .070(16) Uiso ? ?
H25a 1.293(4) .890(4) .579(6) .081(17) Uiso ? ?
H25b 1.300(4) .774(4) .623(5) .060(15) Uiso ? ?
H26a 1.262(4) .960(4) .762(5) .072(16) Uiso ? ?
H26b 1.366(4) .914(4) .820(5) .069(18) Uiso ? ?
H31a 1.028(3) .645(3) 1.054(4) .036(10) Uiso ? ?
H31b .933(3) .600(3) .921(4) .018(9) Uiso ? ?
H32 .888(3) .763(3) 1.104(3) .021(8) Uiso ? ?
H33a .963(4) .616(3) 1.212(4) .052(12) Uiso ? ?
H33b .843(3) .534(3) 1.083(4) .043(11) Uiso ? ?
H34a .871(4) .724(3) 1.329(5) .054(12) Uiso ? ?
H34b .825(3) .605(3) 1.301(4) .044(12) Uiso ? ?
H35a .707(4) .764(4) 1.168(5) .066(14) Uiso ? ?
H35b .665(3) .673(3) 1.240(4) .040(11) Uiso ? ?
H36a .580(4) .639(3) .994(4) .042(12) Uiso ? ?
H36b .650(3) .552(3) 1.027(4) .034(10) Uiso ? ?
H41a .889(3) .839(3) .751(4) .037(10) Uiso ? ?
H41b .857(3) .849(3) .895(4) .035(10) Uiso ? ?
H42 .798(3) .656(3) .714(4) .047(12) Uiso ? ?
H43a .729(4) .769(3) .555(5) .063(14) Uiso ? ?
H43b .659(3) .821(3) .649(4) .034(10) Uiso ? ?
H44a .622(3) .594(3) .493(4) .048(11) Uiso ? ?
H44b .545(4) .689(4) .433(6) .078(16) Uiso ? ?
H45a .439(4) .606(3) .522(5) .065(14) Uiso ? ?
H45b .484(3) .720(3) .630(4) .036(10) Uiso ? ?
H46a .578(4) .527(4) .693(5) .075(17) Uiso ? ?
H46b .521(3) .589(3) .755(4) .027(11) Uiso ? ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_oxidation_number
_atom_type_number_in_cell
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C ? 0 34 .002 .002 Int_Tables_Vol_IV_Tables_2.2B_and_2.3.1
H ? 0 96 0 0 Int_Tables_Vol_IV_Tables_2.2B_and_2.3.1
Cl ? 0 8 .132 .159 Int_Tables_Vol_IV_Tables_2.2B_and_2.3.1
Cu ? 0 4 .263 1.266 Int_Tables_Vol_IV_Tables_2.2B_and_2.3.1
N ? 0 16 .004 .003 Int_Tables_Vol_IV_Tables_2.2B_and_2.3.1
O ? 0 4 .008 .006 Int_Tables_Vol_IV_Tables_2.2B_and_2.3.1
loop_
_diffrn_attenuator_code
_diffrn_attenuator_scale
? ?
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
7 7 5
-7 -7 -5
9 0 0
-9 0 0
0 14 0
0 -14 0
0 0 8
0 0 -8
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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl1 Cu1 N12 111.19(9) . . . ?
Cl1 Cu1 N16 88.10(13) . . . ?
Cl1 Cu1 N22 93.21(9) . . . ?
Cl1 Cu1 N26 98.23(14) . . . ?
N12 Cu1 N16 90.29(16) . . . ?
N12 Cu1 N22 90.35(13) . . . ?
N12 Cu1 N26 150.51(16) . . . ?
N16 Cu1 N22 178.23(17) . . . ?
N16 Cu1 N26 88.60(18) . . . ?
N22 Cu1 N26 90.03(15) . . . ?
Cl2 Cu2 N32 108.28(9) . . . ?
Cl2 Cu2 N36 87.22(11) . . . ?
Cl2 Cu2 N42 93.03(9) . . . ?
Cl2 Cu2 N46 91.82(11) . . . ?
N32 Cu2 N36 90.02(14) . . . ?
N32 Cu2 N42 89.48(13) . . . ?
N32 Cu2 N46 159.78(14) . . . ?
N36 Cu2 N42 179.48(12) . . . ?
N36 Cu2 N46 88.75(16) . . . ?
N42 Cu2 N46 91.70(15) . . . ?
C11 C0 C21 111.0(3) . . . ?
C11 C0 C31 111.7(3) . . . ?
C11 C0 C41 106.2(3) . . . ?
C21 C0 C31 106.9(3) . . . ?
C21 C0 C41 110.7(3) . . . ?
C31 C0 C41 110.3(3) . . . ?
C0 C11 N12 114.3(3) . . . ?
C0 C11 H11a 113(2) . . . ?
C0 C11 H11b 110.2(16) . . . ?
N12 C11 H11a 108(2) . . . ?
N12 C11 H11b 106(2) . . . ?
H11a C11 H11b 104(3) . . . ?
Cu1 N12 C11 110.5(2) . . . ?
Cu1 N12 C13 109.8(3) . . . ?
Cu1 N12 H12 111(3) . . . ?
C11 N12 C13 108.1(3) . . . ?
C11 N12 H12 112(2) . . . ?
C13 N12 H12 105.1(18) . . . ?
N12 C13 C14 113.5(3) . . . ?
N12 C13 H13a 106.4(17) . . . ?
N12 C13 H13b 106(2) . . . ?
C14 C13 H13a 112.7(19) . . . ?
C14 C13 H13b 117(2) . . . ?
H13a C13 H13b 99(4) . . . ?
C13 C14 C15 114.1(4) . . . ?
C13 C14 H14a 109(3) . . . ?
C13 C14 H14b 106(3) . . . ?
C15 C14 H14a 102(3) . . . ?
C15 C14 H14b 106(4) . . . ?
H14a C14 H14b 121(4) . . . ?
C14 C15 N16 113.4(4) . . . ?
C14 C15 H15a 107(3) . . . ?
C14 C15 H15b 112(3) . . . ?
N16 C15 H15a 111(3) . . . ?
N16 C15 H15b 105(3) . . . ?
H15a C15 H15b 109(3) . . . ?
Cu1 N16 C15 115.4(3) . . . ?
Cu1 N16 H16a 95(3) . . . ?
Cu1 N16 H16b 109(3) . . . ?
C15 N16 H16a 109(3) . . . ?
C15 N16 H16b 104(4) . . . ?
H16a N16 H16b 125(5) . . . ?
C0 C21 N22 113.3(3) . . . ?
C0 C21 H21a 114(3) . . . ?
C0 C21 H21b 110(3) . . . ?
N22 C21 H21a 108(3) . . . ?
N22 C21 H21b 109(3) . . . ?
H21a C21 H21b 103(3) . . . ?
Cu1 N22 C21 110.5(2) . . . ?
Cu1 N22 C23 114.7(3) . . . ?
Cu1 N22 H22 106(2) . . . ?
C21 N22 C23 109.8(3) . . . ?
C21 N22 H22 110(3) . . . ?
C23 N22 H22 106(3) . . . ?
N22 C23 C24 112.8(4) . . . ?
N22 C23 H23a 108(3) . . . ?
N22 C23 H23b 109(3) . . . ?
C24 C23 H23a 104(3) . . . ?
C24 C23 H23b 114(3) . . . ?
H23a C23 H23b 109(3) . . . ?
C23 C24 C25 114.6(5) . . . ?
C23 C24 H24a 105(3) . . . ?
C23 C24 H24b 105(4) . . . ?
C25 C24 H24a 114(2) . . . ?
C25 C24 H24b 113(4) . . . ?
H24a C24 H24b 105(4) . . . ?
C24 C25 N26 111.8(5) . . . ?
C24 C25 H25a 109(3) . . . ?
C24 C25 H25b 99(3) . . . ?
N26 C25 H25a 103(3) . . . ?
N26 C25 H25b 109(3) . . . ?
H25a C25 H25b 125(5) . . . ?
Cu1 N26 C25 118.9(4) . . . ?
Cu1 N26 H26a 108(4) . . . ?
Cu1 N26 H26b 99(4) . . . ?
C25 N26 H26a 106(3) . . . ?
C25 N26 H26b 117(4) . . . ?
H26a N26 H26b 106(5) . . . ?
C0 C31 N32 113.9(3) . . . ?
C0 C31 H31a 110(3) . . . ?
C0 C31 H31b 109(3) . . . ?
N32 C31 H31a 108(3) . . . ?
N32 C31 H31b 107(3) . . . ?
H31a C31 H31b 109(3) . . . ?
Cu2 N32 C31 110.9(2) . . . ?
Cu2 N32 C33 110.1(2) . . . ?
Cu2 N32 H32 109.0(17) . . . ?
C31 N32 C33 108.9(3) . . . ?
C31 N32 H32 113(2) . . . ?
C33 N32 H32 105(2) . . . ?
N32 C33 C34 112.8(4) . . . ?
N32 C33 H33a 106(3) . . . ?
N32 C33 H33b 102(2) . . . ?
C34 C33 H33a 107(3) . . . ?
C34 C33 H33b 113(3) . . . ?
H33a C33 H33b 116(3) . . . ?
C33 C34 C35 114.3(4) . . . ?
C33 C34 H34a 110(3) . . . ?
C33 C34 H34b 106(3) . . . ?
C35 C34 H34a 108(2) . . . ?
C35 C34 H34b 111(3) . . . ?
H34a C34 H34b 107(4) . . . ?
C34 C35 N36 112.3(4) . . . ?
C34 C35 H35a 108(3) . . . ?
C34 C35 H35b 104(2) . . . ?
N36 C35 H35a 106(3) . . . ?
N36 C35 H35b 112(2) . . . ?
H35a C35 H35b 115(4) . . . ?
Cu2 N36 C35 113.5(3) . . . ?
Cu2 N36 H36a 100(4) . . . ?
Cu2 N36 H36b 107(3) . . . ?
C35 N36 H36a 110(3) . . . ?
C35 N36 H36b 112(2) . . . ?
H36a N36 H36b 113(4) . . . ?
C0 C41 N42 113.5(3) . . . ?
C0 C41 H41a 106(2) . . . ?
C0 C41 H41b 106(2) . . . ?
N42 C41 H41a 111.5(17) . . . ?
N42 C41 H41b 109(2) . . . ?
H41a C41 H41b 111(3) . . . ?
Cu2 N42 C41 110.4(3) . . . ?
Cu2 N42 C43 116.2(3) . . . ?
Cu2 N42 H42 104(3) . . . ?
C41 N42 C43 110.1(3) . . . ?
C41 N42 H42 106(3) . . . ?
C43 N42 H42 110(3) . . . ?
N42 C43 C44 112.4(4) . . . ?
N42 C43 H43a 106(2) . . . ?
N42 C43 H43b 107(2) . . . ?
C44 C43 H43a 108(2) . . . ?
C44 C43 H43b 112(2) . . . ?
H43a C43 H43b 111(4) . . . ?
C43 C44 C45 113.9(4) . . . ?
C43 C44 H44a 108(2) . . . ?
C43 C44 H44b 111(3) . . . ?
C45 C44 H44a 111(3) . . . ?
C45 C44 H44b 108(4) . . . ?
H44a C44 H44b 104(4) . . . ?
C44 C45 N46 111.8(4) . . . ?
C44 C45 H45a 108(3) . . . ?
C44 C45 H45b 110(3) . . . ?
N46 C45 H45a 111(3) . . . ?
N46 C45 H45b 105(2) . . . ?
H45a C45 H45b 112(4) . . . ?
Cu2 N46 C45 119.5(3) . . . ?
Cu2 N46 H46a 104(3) . . . ?
Cu2 N46 H46b 104(3) . . . ?
C45 N46 H46a 110(3) . . . ?
C45 N46 H46b 111(3) . . . ?
H46a N46 H46b 107(5) . . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 Cl1 2.6846(12) . . ?
Cu1 N12 2.086(4) . . ?
Cu1 N16 1.994(3) . . ?
Cu1 N22 2.028(3) . . ?
Cu1 N26 2.035(6) . . ?
Cu2 Cl2 2.7001(11) . . ?
Cu2 N32 2.076(3) . . ?
Cu2 N36 2.023(5) . . ?
Cu2 N42 2.054(4) . . ?
Cu2 N46 2.025(3) . . ?
C0 C11 1.521(4) . . ?
C0 C21 1.539(6) . . ?
C0 C31 1.531(6) . . ?
C0 C41 1.527(5) . . ?
C11 N12 1.494(4) . . ?
C11 H11a .98(4) . . ?
C11 H11b 1.03(4) . . ?
N12 C13 1.490(4) . . ?
N12 H12 .90(4) . . ?
C13 C14 1.512(6) . . ?
C13 H13a 1.06(5) . . ?
C13 H13b .94(4) . . ?
C14 C15 1.512(8) . . ?
C14 H14a 1.00(5) . . ?
C14 H14b .87(4) . . ?
C15 N16 1.439(7) . . ?
C15 H15a .83(5) . . ?
C15 H15b .99(6) . . ?
N16 H16a .86(6) . . ?
N16 H16b 1.05(6) . . ?
C21 N22 1.476(6) . . ?
C21 H21a 1.01(3) . . ?
C21 H21b .94(4) . . ?
N22 C23 1.482(6) . . ?
N22 H22 .91(4) . . ?
C23 C24 1.505(9) . . ?
C23 H23a 1.04(4) . . ?
C23 H23b .84(4) . . ?
C24 C25 1.519(7) . . ?
C24 H24a 1.06(5) . . ?
C24 H24b .83(5) . . ?
C25 N26 1.470(8) . . ?
C25 H25a .91(6) . . ?
C25 H25b .85(5) . . ?
N26 H26a .94(5) . . ?
N26 H26b .78(5) . . ?
C31 N32 1.488(6) . . ?
C31 H31a .92(3) . . ?
C31 H31b .83(3) . . ?
N32 C33 1.484(6) . . ?
N32 H32 .99(3) . . ?
C33 C34 1.508(7) . . ?
C33 H33a .95(4) . . ?
C33 H33b 1.10(3) . . ?
C34 C35 1.510(6) . . ?
C34 H34a 1.03(4) . . ?
C34 H34b .83(5) . . ?
C35 N36 1.477(5) . . ?
C35 H35a .96(5) . . ?
C35 H35b .94(5) . . ?
N36 H36a .78(4) . . ?
N36 H36b .88(4) . . ?
C41 N42 1.491(4) . . ?
C41 H41a 1.01(4) . . ?
C41 H41b .97(4) . . ?
N42 C43 1.491(5) . . ?
N42 H42 .86(4) . . ?
C43 C44 1.506(6) . . ?
C43 H43a .97(6) . . ?
C43 H43b .95(4) . . ?
C44 C45 1.500(8) . . ?
C44 H44a 1.07(4) . . ?
C44 H44b .92(5) . . ?
C45 N46 1.479(6) . . ?
C45 H45a .94(4) . . ?
C45 H45b .96(4) . . ?
N46 H46a .92(5) . . ?
N46 H46b .70(5) . . ?
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
Cu1 Cl2 4.1109(11) . 2_777 ?
Cu1 Cl2 4.3960(19) . 1_655 ?
Cu1 Cl3 3.7850(14) . 2_777 ?
Cu1 C0 3.509(4) . . ?
Cu1 C11 2.960(4) . . ?
Cu1 C13 2.945(5) . . ?
Cu1 C14 3.463(4) . . ?
Cu1 C15 2.917(4) . . ?
Cu1 C21 2.897(4) . . ?
Cu1 C23 2.969(4) . . ?
Cu1 C24 3.402(5) . . ?
Cu1 C25 3.031(7) . . ?
Cu1 H11b 2.92(4) . . ?
Cu1 H12 2.56(4) . . ?
Cu1 H13b 2.97(4) . . ?
Cu1 H15b 2.91(4) . . ?
Cu1 H16a 2.24(5) . . ?
Cu1 H16b 2.53(5) . . ?
Cu1 H21b 2.87(4) . . ?
Cu1 H22 2.44(4) . . ?
Cu1 H23b 3.07(3) . . ?
Cu1 H25b 3.08(6) . . ?
Cu1 H26a 2.49(6) . . ?
Cu1 H26b 2.30(6) . . ?
Cu2 Cl4 3.3086(13) . . ?
Cu2 C0 3.534(4) . . ?
Cu2 C31 2.955(4) . . ?
Cu2 C33 2.938(4) . . ?
Cu2 C34 3.462(4) . . ?
Cu2 C35 2.942(5) . . ?
Cu2 C41 2.928(4) . . ?
Cu2 C43 3.025(5) . . ?
Cu2 C44 3.397(5) . . ?
Cu2 C45 3.039(4) . . ?
Cu2 H31b 2.88(4) . . ?
Cu2 H32 2.57(3) . . ?
Cu2 H33b 2.84(4) . . ?
Cu2 H35a 2.89(5) . . ?
Cu2 H36a 2.29(5) . . ?
Cu2 H36b 2.44(4) . . ?
Cu2 H41b 2.86(4) . . ?
Cu2 H42 2.41(5) . . ?
Cu2 H43b 3.15(4) . . ?
Cu2 H45b 3.14(3) . . ?
Cu2 H46a 2.42(4) . . ?
Cu2 H46b 2.30(4) . . ?
Cl1 N16 3.290(4) . . ?
Cl1 N22 3.454(3) . . ?
Cl1 C23 3.500(5) . . ?
Cl1 N36 3.379(4) . 2_767 ?
Cl1 N46 3.463(5) . 1_655 ?
Cl1 H15b 3.03(4) . . ?
Cl1 H16a 2.86(4) . . ?
Cl1 H21b 3.17(4) . . ?
Cl1 H23b 2.91(4) . . ?
Cl1 H25b 3.12(5) . . ?
Cl1 H36a 2.75(4) . 1_655 ?
Cl1 H36b 2.59(4) . 2_767 ?
Cl1 H46b 2.79(5) . 1_655 ?
Cl2 N16 3.311(5) . 1_455 ?
Cl2 N16 3.303(4) . 2_777 ?
Cl2 N36 3.294(4) . . ?
Cl2 N42 3.478(4) . . ?
Cl2 N46 3.426(4) . . ?
Cl2 H13b 3.05(5) . 2_777 ?
Cl2 H16a 2.57(6) . 1_455 ?
Cl2 H16b 2.29(7) . 2_777 ?
Cl2 H26b 2.93(5) . 1_455 ?
Cl2 H35a 2.86(5) . . ?
Cl2 H36a 3.04(4) . . ?
Cl2 H41b 3.20(4) . . ?
Cl2 H43b 2.93(4) . . ?
Cl2 H45b 2.91(3) . . ?
Cl3 N22 3.427(3) . 2_777 ?
Cl3 N26 3.369(5) . 2_777 ?
Cl3 N32 3.432(3) . . ?
Cl3 O01 3.204(5) . 1_556 ?
Cl3 O01 3.180(4) . 2_777 ?
Cl3 H11a 2.60(4) . . ?
Cl3 H11b 2.88(4) . 2_777 ?
Cl3 H22 2.63(4) . 2_777 ?
Cl3 H24a 2.98(5) . 2_777 ?
Cl3 H26a 2.57(6) . 2_777 ?
Cl3 H32 2.45(3) . . ?
Cl4 N12 3.401(3) . 2_767 ?
Cl4 N46 3.270(4) . . ?
Cl4 O02 3.088(6) . . ?
Cl4 H12 2.51(4) . 2_767 ?
Cl4 H14a 2.98(5) . 2_767 ?
Cl4 H15b 3.20(6) . 2_767 ?
Cl4 H31a 2.82(4) . 2_767 ?
Cl4 H31b 2.99(3) . . ?
Cl4 H33b 3.00(4) . . ?
Cl4 H45a 2.98(4) . 2_666 ?
Cl4 H46a 2.53(5) . . ?
C0 N12 2.532(4) . . ?
C0 N22 2.519(6) . . ?
C0 N32 2.531(6) . . ?
C0 N42 2.524(4) . . ?
C0 H11a 2.11(3) . . ?
C0 H11b 2.11(3) . . ?
C0 H12 2.68(3) . . ?
C0 H21a 2.15(4) . . ?
C0 H21b 2.06(4) . . ?
C0 H22 2.56(5) . . ?
C0 H31a 2.04(4) . . ?
C0 H31b 1.97(3) . . ?
C0 H41a 2.05(4) . . ?
C0 H41b 2.02(4) . . ?
C0 H42 2.48(3) . . ?
C11 C13 2.415(4) . . ?
C11 C21 2.522(5) . . ?
C11 N22 2.823(6) . . ?
C11 C31 2.526(5) . . ?
C11 C41 2.437(4) . . ?
C11 H12 2.01(3) . . ?
C11 H13a 2.45(3) . . ?
C11 H13b 2.56(4) . . ?
C11 H31a 2.59(4) . . ?
C11 H41a 2.70(3) . . ?
C11 H41b 2.44(3) . . ?
N12 C14 2.511(4) . . ?
N12 C15 2.909(5) . . ?
N12 N16 2.893(5) . . ?
N12 C21 2.866(4) . . ?
N12 N22 2.919(4) . . ?
N12 H11a 2.03(4) . . ?
N12 H11b 2.04(3) . . ?
N12 H13a 2.06(4) . . ?
N12 H13b 1.97(4) . . ?
C13 C15 2.539(7) . . ?
C13 N16 2.807(7) . . ?
C13 H11a 2.44(4) . . ?
C13 H11b 2.67(3) . . ?
C13 H12 1.93(3) . . ?
C13 H14a 2.06(5) . . ?
C13 H14b 1.93(4) . . ?
C14 N16 2.467(7) . . ?
C14 H12 2.54(3) . . ?
C14 H13a 2.16(4) . . ?
C14 H13b 2.12(4) . . ?
C14 H15a 1.92(6) . . ?
C14 H15b 2.10(6) . . ?
C14 H16b 2.52(8) . . ?
C15 H14a 1.97(6) . . ?
C15 H14b 1.94(5) . . ?
C15 H16a 1.91(6) . . ?
C15 H16b 1.98(7) . . ?
N16 N26 2.814(6) . . ?
N16 H15a 1.90(4) . . ?
N16 H15b 1.95(6) . . ?
N16 H26b 2.45(6) . . ?
C21 C23 2.420(8) . . ?
C21 C31 2.467(7) . . ?
C21 C41 2.523(6) . . ?
C21 H22 1.97(4) . . ?
C21 H23a 2.58(5) . . ?
C21 H23b 2.57(5) . . ?
C21 H31b 2.47(4) . . ?
C21 H41a 2.57(4) . . ?
N22 C24 2.487(8) . . ?
N22 N26 2.874(6) . . ?
N22 H21a 2.02(4) . . ?
N22 H21b 1.99(4) . . ?
N22 H23a 2.06(4) . . ?
N22 H23b 1.92(4) . . ?
N22 H24a 2.64(6) . . ?
C23 C25 2.544(9) . . ?
C23 H21a 2.39(5) . . ?
C23 H22 1.93(4) . . ?
C23 H24a 2.05(5) . . ?
C23 H24b 1.90(6) . . ?
C23 H25b 2.53(5) . . ?
C24 N26 2.475(6) . . ?
C24 H22 2.56(5) . . ?
C24 H23a 2.03(5) . . ?
C24 H23b 2.00(4) . . ?
C24 H25a 2.01(5) . . ?
C24 H25b 1.86(5) . . ?
C24 H26a 2.64(4) . . ?
C25 H24a 2.18(5) . . ?
C25 H24b 1.99(4) . . ?
C25 H26a 1.95(5) . . ?
C25 H26b 1.96(4) . . ?
N26 H16a 2.69(4) . . ?
N26 H25a 1.89(6) . . ?
N26 H25b 1.92(5) . . ?
C31 C33 2.418(8) . . ?
C31 C41 2.510(6) . . ?
C31 N42 2.836(5) . . ?
C31 H11a 2.69(3) . . ?
C31 H21b 2.50(5) . . ?
C31 H32 2.09(4) . . ?
C31 H33a 2.46(5) . . ?
C31 H33b 2.67(5) . . ?
C31 H42 2.66(4) . . ?
N32 C34 2.492(7) . . ?
N32 C35 2.934(7) . . ?
N32 N36 2.899(5) . . ?
N32 C41 2.823(6) . . ?
N32 N42 2.908(5) . . ?
N32 H31a 1.98(4) . . ?
N32 H31b 1.90(4) . . ?
N32 H33a 1.97(4) . . ?
N32 H33b 2.03(4) . . ?
N32 H41b 2.66(4) . . ?
C33 C35 2.536(7) . . ?
C33 N36 2.773(5) . . ?
C33 H31a 2.44(5) . . ?
C33 H31b 2.63(4) . . ?
C33 H32 1.98(3) . . ?
C33 H34a 2.10(4) . . ?
C33 H34b 1.91(5) . . ?
C34 N36 2.480(5) . . ?
C34 H32 2.50(4) . . ?
C34 H33a 2.00(5) . . ?
C34 H33b 2.19(4) . . ?
C34 H35a 2.02(4) . . ?
C34 H35b 1.96(4) . . ?
C34 H36b 2.61(3) . . ?
C35 H34a 2.07(4) . . ?
C35 H34b 1.97(4) . . ?
C35 H36a 1.90(3) . . ?
C35 H36b 1.99(3) . . ?
N36 N46 2.831(5) . . ?
N36 H33b 2.63(4) . . ?
N36 H35a 1.97(4) . . ?
N36 H35b 2.02(4) . . ?
N36 H46b 2.55(4) . . ?
C41 C43 2.445(5) . . ?
C41 H11b 2.51(3) . . ?
C41 H21a 2.68(4) . . ?
C41 H42 1.91(4) . . ?
C41 H43a 2.55(4) . . ?
C41 H43b 2.61(3) . . ?
N42 C44 2.491(4) . . ?
N42 N46 2.927(5) . . ?
N42 H41a 2.08(4) . . ?
N42 H41b 2.03(3) . . ?
N42 H43a 1.99(5) . . ?
N42 H43b 1.99(4) . . ?
N42 H44a 2.66(3) . . ?
C43 C45 2.519(7) . . ?
C43 H41a 2.50(3) . . ?
C43 H42 1.96(4) . . ?
C43 H44a 2.11(4) . . ?
C43 H44b 2.02(4) . . ?
C43 H45b 2.64(4) . . ?
C44 N46 2.467(7) . . ?
C44 H42 2.64(4) . . ?
C44 H43a 2.03(5) . . ?
C44 H43b 2.06(3) . . ?
C44 H45a 2.00(5) . . ?
C44 H45b 2.03(5) . . ?
C44 H46a 2.68(6) . . ?
C45 H43b 2.68(4) . . ?
C45 H44a 2.14(5) . . ?
C45 H44b 1.99(6) . . ?
C45 H46a 2.00(5) . . ?
C45 H46b 1.85(4) . . ?
N46 H36a 2.63(5) . . ?
N46 H44a 2.69(5) . . ?
N46 H45a 2.01(4) . . ?
N46 H45b 1.96(4) . . ?
O01 H41a 2.68(4) . . ?
O01 H43a 2.61(5) . . ?
O02 H21a 2.59(3) . . ?
O02 H23b 2.66(4) . 2_766 ?
O02 H42 2.38(4) . . ?
O02 H44a 2.43(4) . . ?
H11a H11b 1.59(6) . . ?
H11a H12 2.40(5) . . ?
H11a H13a 2.04(4) . . ?
H11a H32 2.39(6) . . ?
H11b H22 2.32(6) . . ?
H12 H13a 2.35(5) . . ?
H12 H31a 2.37(5) . . ?
H13a H13b 1.53(7) . . ?
H13a H14a 2.39(6) . . ?
H13b H14b 2.24(5) . . ?
H14a H14b 1.62(7) . . ?
H14a H15a 2.32(8) . . ?
H14a H15b 2.15(7) . . ?
H14b H15a 2.07(7) . . ?
H15a H15b 1.49(6) . . ?
H15a H16a 2.18(6) . . ?
H15a H16b 2.26(7) . . ?
H15b H16a 2.14(8) . . ?
H16a H16b 1.69(8) . . ?
H16a H26b 2.23(7) . . ?
H21a H21b 1.52(5) . . ?
H21a H23a 2.17(8) . . ?
H21a H42 2.28(7) . . ?
H22 H23a 2.26(6) . . ?
H22 H24a 2.33(8) . . ?
H22 H41a 2.22(6) . . ?
H23a H23b 1.54(6) . . ?
H23a H24a 2.27(7) . . ?
H23a H24b 2.13(8) . . ?
H23a H34a 2.21(6) . 1_554 ?
H23b H24b 2.24(7) . . ?
H24a H24b 1.51(7) . . ?
H24b H25a 2.31(6) . . ?
H24b H25b 2.17(6) . . ?
H25a H25b 1.56(7) . . ?
H25a H26a 2.09(8) . . ?
H25a H26b 2.21(7) . . ?
H25b H26b 2.27(6) . . ?
H25b H45b 2.38(7) . 1_655 ?
H26a H26b 1.37(7) . . ?
H31a H31b 1.43(4) . . ?
H31a H33a 2.12(7) . . ?
H31b H42 2.33(5) . . ?
H32 H33a 2.28(5) . . ?
H33a H33b 1.74(5) . . ?
H33a H34a 2.25(7) . . ?
H33a H34b 2.25(7) . . ?
H33b H34b 2.33(6) . . ?
H33b H36b 2.28(6) . . ?
H34a H34b 1.50(6) . . ?
H34a H35a 2.20(6) . . ?
H34b H35b 2.09(6) . . ?
H35a H35b 1.60(7) . . ?
H35a H36a 2.21(5) . . ?
H35b H36a 2.25(5) . . ?
H35b H36b 2.35(5) . . ?
H36a H36b 1.39(6) . . ?
H36a H46b 2.21(6) . . ?
H41a H41b 1.63(6) . . ?
H41a H43a 2.25(5) . . ?
H42 H43a 2.22(6) . . ?
H43a H43b 1.59(7) . . ?
H43a H44a 2.37(6) . . ?
H43a H44b 2.27(6) . . ?
H44a H44b 1.57(6) . . ?
H44b H45a 2.19(8) . . ?
H44b H45b 2.38(8) . . ?
H45a H45b 1.58(5) . . ?
H45a H46a 2.28(6) . . ?
H45a H46b 2.22(6) . . ?
H45b H46b 2.14(6) . . ?
H46a H46b 1.31(7) . . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
? ? ? ? ? ? ? ? ? ?
loop_
_reflns_scale_group_code
_reflns_scale_meas_F
? .851731
