#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/48/4314811.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_4314811
loop_
_publ_author_name
'Fangbin Gong'
'Qian Wang'
'Jun Chen'
'Zhipei Yang'
'Min Liu'
'Shayu Li'
'Guoqiang Yang'
'Ligang Bai'
'Jing Liu'
'Yuhui Dong'
_publ_section_title
;
 Exploring Intertrimer Cu...Cu Interactions and Further Phosphorescent
 Properties of Aryl Trimer Copper(I) Pyrazolates via Substituent Changing
 and External Pressure
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1658
_journal_page_last               1666
_journal_paper_doi               10.1021/ic9020417
_journal_volume                  49
_journal_year                    2010
_chemical_formula_sum            'C33.5 H33.5 Cl1.5 Cu3 N6'
_chemical_formula_weight         763.96
_chemical_name_common            MPC-P
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_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                 97.09(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.172(4)
_cell_length_b                   7.0340(14)
_cell_length_c                   28.476(6)
_cell_measurement_reflns_used    17775
_cell_measurement_temperature    293(2)
_cell_volume                     3612.0(13)
_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      293(2)
_diffrn_measured_fraction_theta_full 0.889
_diffrn_measured_fraction_theta_max 0.889
_diffrn_measurement_device_type  mar165
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_source         'synchrotron, 3W1A at BSRF'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     1.00001
_diffrn_reflns_av_R_equivalents  0.057
_diffrn_reflns_av_sigmaI/netI    0.0174
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            2928
_diffrn_reflns_theta_full        28.51
_diffrn_reflns_theta_max         28.51
_diffrn_reflns_theta_min         3.60
_exptl_absorpt_coefficient_mu    3.305
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.405
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1556
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.807
_refine_diff_density_min         -0.662
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.103
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     416
_refine_ls_number_reflns         2928
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.103
_refine_ls_R_factor_all          0.0333
_refine_ls_R_factor_gt           0.0326
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0460P)²+9.5615P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0886
_refine_ls_wR_factor_ref         0.0890
_reflns_number_gt                2829
_reflns_number_total             2928
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic9020417_si_002.cif
_cod_data_source_block           sa
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_cell_volume        3612.0(12)
_cod_original_formula_sum        'C33.50 H33.50 Cl1.50 Cu3 N6'
_cod_database_code               4314811
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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 0.10873(3) 0.39127(8) 0.169868(19) 0.0085(2) Uani 1 1 d . . .
Cu2 Cu 0.18422(3) 0.39560(9) 0.28075(2) 0.0109(2) Uani 1 1 d . . .
Cu3 Cu 0.29144(3) 0.38275(8) 0.199077(19) 0.0099(2) Uani 1 1 d . . .
N1 N 0.0468(2) 0.3603(5) 0.21844(12) 0.0205(10) Uani 1 1 d . . .
N2 N 0.0803(2) 0.3807(5) 0.26578(13) 0.0224(10) Uani 1 1 d . . .
N3 N 0.2878(2) 0.3980(5) 0.29849(13) 0.0209(10) Uani 1 1 d . . .
N4 N 0.3350(2) 0.3814(5) 0.26281(13) 0.0212(10) Uani 1 1 d . . .
N5 N 0.2500(2) 0.4006(5) 0.13486(13) 0.0194(10) Uani 1 1 d . . .
N6 N 0.1725(2) 0.4227(5) 0.12241(13) 0.0200(10) Uani 1 1 d . . .
C1 C -0.0285(2) 0.3356(7) 0.21922(15) 0.0176(12) Uani 1 1 d . . .
C2 C -0.0445(2) 0.3434(7) 0.26728(15) 0.0194(12) Uani 1 1 d . . .
C3 C 0.0256(2) 0.3716(7) 0.29517(16) 0.0202(12) Uani 1 1 d . . .
C4 C -0.0802(2) 0.3018(7) 0.17375(15) 0.0237(12) Uani 1 1 d . . .
H4A H -0.0558 0.3390 0.1471 0.036 Uiso 1 1 calc R . .
H4B H -0.1245 0.3757 0.1743 0.036 Uiso 1 1 calc R . .
H4C H -0.0928 0.1694 0.1712 0.036 Uiso 1 1 calc R . .
C5 C 0.0445(3) 0.3868(7) 0.34816(16) 0.0295(14) Uani 1 1 d . . .
H5A H 0.0955 0.3526 0.3568 0.044 Uiso 1 1 calc R . .
H5B H 0.0133 0.3023 0.3634 0.044 Uiso 1 1 calc R . .
H5C H 0.0366 0.5150 0.3580 0.044 Uiso 1 1 calc R . .
C6 C -0.1191(2) 0.3261(7) 0.28465(15) 0.0191(12) Uani 1 1 d . . .
C7 C -0.1693(3) 0.1787(7) 0.26816(16) 0.0266(13) Uani 1 1 d . . .
H7A H -0.1555 0.0896 0.2468 0.032 Uiso 1 1 calc R . .
C8 C -0.2400(3) 0.1658(8) 0.28382(17) 0.0323(14) Uani 1 1 d . . .
H8A H -0.2724 0.0694 0.2723 0.039 Uiso 1 1 calc R . .
C9 C -0.2618(3) 0.2977(8) 0.31666(17) 0.0344(14) Uani 1 1 d . . .
H9A H -0.3085 0.2895 0.3267 0.041 Uiso 1 1 calc R . .
C10 C -0.2121(3) 0.4422(8) 0.33408(17) 0.0345(14) Uani 1 1 d . . .
H10A H -0.2258 0.5285 0.3562 0.041 Uiso 1 1 calc R . .
C11 C -0.1413(3) 0.4572(7) 0.31819(16) 0.0273(13) Uani 1 1 d . . .
H11A H -0.1092 0.5537 0.3298 0.033 Uiso 1 1 calc R . .
C12 C 0.3305(2) 0.4048(6) 0.34169(16) 0.0175(12) Uani 1 1 d . . .
C13 C 0.4070(2) 0.3923(6) 0.33465(15) 0.0170(12) Uani 1 1 d . . .
C14 C 0.4072(2) 0.3769(6) 0.28444(16) 0.0188(12) Uani 1 1 d . . .
C15 C 0.2944(3) 0.4165(7) 0.38676(16) 0.0236(12) Uani 1 1 d . . .
H15A H 0.2485 0.3474 0.3828 0.035 Uiso 1 1 calc R . .
H15B H 0.2850 0.5472 0.3937 0.035 Uiso 1 1 calc R . .
H15C H 0.3270 0.3623 0.4124 0.035 Uiso 1 1 calc R . .
C16 C 0.4711(3) 0.3634(7) 0.25481(16) 0.0258(13) Uani 1 1 d . . .
H16A H 0.4574 0.4243 0.2248 0.039 Uiso 1 1 calc R . .
H16B H 0.4823 0.2321 0.2498 0.039 Uiso 1 1 calc R . .
H16C H 0.5139 0.4252 0.2711 0.039 Uiso 1 1 calc R . .
C17 C 0.4731(2) 0.3953(6) 0.37231(15) 0.0164(12) Uani 1 1 d . . .
C18 C 0.4759(2) 0.5206(7) 0.41154(15) 0.0221(12) Uani 1 1 d . . .
H18A H 0.4364 0.6025 0.4139 0.027 Uiso 1 1 calc R . .
C19 C 0.5374(2) 0.5235(7) 0.44702(15) 0.0246(13) Uani 1 1 d . . .
H19A H 0.5383 0.6089 0.4720 0.030 Uiso 1 1 calc R . .
C20 C 0.5977(3) 0.3978(7) 0.44495(17) 0.0268(13) Uani 1 1 d . . .
H20A H 0.6379 0.3986 0.4686 0.032 Uiso 1 1 calc R . .
C21 C 0.5958(2) 0.2702(7) 0.40607(15) 0.0246(13) Uani 1 1 d . . .
H21A H 0.6349 0.1865 0.4042 0.030 Uiso 1 1 calc R . .
C22 C 0.5348(2) 0.2704(7) 0.37028(15) 0.0213(12) Uani 1 1 d . . .
H22A H 0.5346 0.1875 0.3448 0.026 Uiso 1 1 calc R . .
C23 C 0.2834(2) 0.4152(7) 0.09426(16) 0.0217(12) Uani 1 1 d . . .
C24 C 0.2288(2) 0.4499(7) 0.05489(15) 0.0189(12) Uani 1 1 d . . .
C25 C 0.1599(2) 0.4548(7) 0.07422(15) 0.0176(12) Uani 1 1 d . . .
C26 C 0.3671(2) 0.3977(8) 0.09662(17) 0.0313(14) Uani 1 1 d . . .
H26A H 0.3892 0.4121 0.1288 0.047 Uiso 1 1 calc R . .
H26B H 0.3855 0.4950 0.0775 0.047 Uiso 1 1 calc R . .
H26C H 0.3795 0.2750 0.0851 0.047 Uiso 1 1 calc R . .
C27 C 0.0819(2) 0.4922(7) 0.04980(16) 0.0233(12) Uani 1 1 d . . .
H27A H 0.0463 0.4408 0.0686 0.035 Uiso 1 1 calc R . .
H27B H 0.0759 0.4326 0.0192 0.035 Uiso 1 1 calc R . .
H27C H 0.0743 0.6267 0.0462 0.035 Uiso 1 1 calc R . .
C28 C 0.2419(2) 0.4854(7) 0.00442(15) 0.0206(12) Uani 1 1 d . . .
C29 C 0.2886(3) 0.3652(8) -0.01919(17) 0.0325(14) Uani 1 1 d . . .
H29A H 0.3099 0.2590 -0.0035 0.039 Uiso 1 1 calc R . .
C30 C 0.3032(3) 0.4041(8) -0.06627(17) 0.0390(16) Uani 1 1 d . . .
H30A H 0.3343 0.3244 -0.0809 0.047 Uiso 1 1 calc R . .
C31 C 0.2705(3) 0.5638(8) -0.09067(17) 0.0362(14) Uani 1 1 d . . .
H31A H 0.2801 0.5900 -0.1213 0.043 Uiso 1 1 calc R . .
C32 C 0.2231(3) 0.6833(8) -0.06830(16) 0.0294(13) Uani 1 1 d . . .
H32A H 0.2009 0.7875 -0.0844 0.035 Uiso 1 1 calc R . .
C33 C 0.2094(3) 0.6449(7) -0.02122(16) 0.0259(13) Uani 1 1 d . . .
H33A H 0.1785 0.7256 -0.0068 0.031 Uiso 1 1 calc R . .
C34 C 0.5853(6) 0.2304(19) 0.0102(4) 0.054(4) Uani 0.50 1 d P . .
H34A H 0.6221 0.3273 0.0213 0.064 Uiso 0.50 1 calc PR . .
Cl1 Cl 0.62193(16) 0.1074(4) -0.03382(10) 0.0527(8) Uiso 0.50 1 d P . .
Cl2 Cl 0.5741(2) 0.0867(6) 0.06029(11) 0.0778(11) Uani 0.50 1 d P . .
Cl3 Cl 0.5020(2) 0.3566(7) -0.00983(14) 0.0930(14) Uani 0.50 1 d P . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 '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
N6 Cu1 N1 178.66(15) . . ?
N2 Cu2 N3 176.38(17) . . ?
N4 Cu3 N5 176.24(16) . . ?
C1 N1 N2 107.9(3) . . ?
C1 N1 Cu1 134.6(3) . . ?
N2 N1 Cu1 117.3(3) . . ?
C3 N2 N1 108.4(3) . . ?
C3 N2 Cu2 130.0(3) . . ?
N1 N2 Cu2 121.4(3) . . ?
C12 N3 N4 108.7(3) . . ?
C12 N3 Cu2 132.5(3) . . ?
N4 N3 Cu2 118.7(3) . . ?
C14 N4 N3 108.0(3) . . ?
C14 N4 Cu3 133.9(3) . . ?
N3 N4 Cu3 118.0(3) . . ?
C23 N5 N6 108.0(3) . . ?
C23 N5 Cu3 130.8(3) . . ?
N6 N5 Cu3 120.9(3) . . ?
C25 N6 N5 107.7(3) . . ?
C25 N6 Cu1 133.2(3) . . ?
N5 N6 Cu1 118.9(3) . . ?
N1 C1 C2 109.2(4) . . ?
N1 C1 C4 120.9(4) . . ?
C2 C1 C4 129.9(4) . . ?
C3 C2 C1 105.3(4) . . ?
C3 C2 C6 127.3(4) . . ?
C1 C2 C6 127.4(4) . . ?
N2 C3 C2 109.2(4) . . ?
N2 C3 C5 120.8(4) . . ?
C2 C3 C5 130.0(4) . . ?
C1 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C3 C5 H5A 109.5 . . ?
C3 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C3 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C11 C6 C7 118.1(4) . . ?
C11 C6 C2 120.7(4) . . ?
C7 C6 C2 121.2(4) . . ?
C8 C7 C6 120.9(4) . . ?
C8 C7 H7A 119.5 . . ?
C6 C7 H7A 119.5 . . ?
C9 C8 C7 120.5(5) . . ?
C9 C8 H8A 119.7 . . ?
C7 C8 H8A 119.7 . . ?
C8 C9 C10 119.3(5) . . ?
C8 C9 H9A 120.4 . . ?
C10 C9 H9A 120.4 . . ?
C9 C10 C11 120.5(5) . . ?
C9 C10 H10A 119.7 . . ?
C11 C10 H10A 119.7 . . ?
C10 C11 C6 120.7(5) . . ?
C10 C11 H11A 119.7 . . ?
C6 C11 H11A 119.7 . . ?
N3 C12 C13 108.9(4) . . ?
N3 C12 C15 120.4(4) . . ?
C13 C12 C15 130.6(4) . . ?
C12 C13 C14 105.4(4) . . ?
C12 C13 C17 127.0(4) . . ?
C14 C13 C17 127.6(4) . . ?
N4 C14 C13 109.0(4) . . ?
N4 C14 C16 120.2(4) . . ?
C13 C14 C16 130.8(4) . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 C22 117.4(4) . . ?
C18 C17 C13 121.1(4) . . ?
C22 C17 C13 121.4(4) . . ?
C19 C18 C17 121.4(4) . . ?
C19 C18 H18A 119.3 . . ?
C17 C18 H18A 119.3 . . ?
C18 C19 C20 120.7(4) . . ?
C18 C19 H19A 119.7 . . ?
C20 C19 H19A 119.7 . . ?
C19 C20 C21 118.8(4) . . ?
C19 C20 H20A 120.6 . . ?
C21 C20 H20A 120.6 . . ?
C22 C21 C20 120.2(4) . . ?
C22 C21 H21A 119.9 . . ?
C20 C21 H21A 119.9 . . ?
C21 C22 C17 121.4(4) . . ?
C21 C22 H22A 119.3 . . ?
C17 C22 H22A 119.3 . . ?
N5 C23 C24 109.8(4) . . ?
N5 C23 C26 120.0(4) . . ?
C24 C23 C26 130.2(4) . . ?
C23 C24 C25 105.0(4) . . ?
C23 C24 C28 127.1(4) . . ?
C25 C24 C28 127.8(4) . . ?
N6 C25 C24 109.4(4) . . ?
N6 C25 C27 120.9(4) . . ?
C24 C25 C27 129.7(4) . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C29 C28 C33 117.3(4) . . ?
C29 C28 C24 121.7(4) . . ?
C33 C28 C24 121.0(4) . . ?
C28 C29 C30 121.4(5) . . ?
C28 C29 H29A 119.3 . . ?
C30 C29 H29A 119.3 . . ?
C31 C30 C29 119.9(5) . . ?
C31 C30 H30A 120.0 . . ?
C29 C30 H30A 120.0 . . ?
C32 C31 C30 119.7(5) . . ?
C32 C31 H31A 120.2 . . ?
C30 C31 H31A 120.2 . . ?
C31 C32 C33 120.1(5) . . ?
C31 C32 H32A 120.0 . . ?
C33 C32 H32A 120.0 . . ?
C32 C33 C28 121.6(4) . . ?
C32 C33 H33A 119.2 . . ?
C28 C33 H33A 119.2 . . ?
Cl1 C34 Cl2 113.0(8) . . ?
Cl1 C34 Cl3 114.0(6) . . ?
Cl2 C34 Cl3 111.2(6) . . ?
Cl1 C34 H34A 106.0 . . ?
Cl2 C34 H34A 106.0 . . ?
Cl3 C34 H34A 106.0 . . ?
C34 Cl3 Cl3 116.7(5) . 3_665 ?
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 N6 1.899(4) . ?
Cu1 N1 1.900(4) . ?
Cu2 N2 1.887(4) . ?
Cu2 N3 1.888(4) . ?
Cu3 N4 1.889(4) . ?
Cu3 N5 1.894(4) . ?
N1 C1 1.383(6) . ?
N1 N2 1.416(5) . ?
N2 C3 1.378(6) . ?
N3 C12 1.372(6) . ?
N3 N4 1.414(5) . ?
N4 C14 1.378(6) . ?
N5 C23 1.374(6) . ?
N5 N6 1.418(5) . ?
N6 C25 1.382(6) . ?
C1 C2 1.435(6) . ?
C1 C4 1.521(6) . ?
C2 C3 1.429(6) . ?
C2 C6 1.504(6) . ?
C3 C5 1.510(7) . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 C11 1.422(7) . ?
C6 C7 1.422(7) . ?
C7 C8 1.413(7) . ?
C7 H7A 0.9300 . ?
C8 C9 1.409(7) . ?
C8 H8A 0.9300 . ?
C9 C10 1.409(7) . ?
C9 H9A 0.9300 . ?
C10 C11 1.418(7) . ?
C10 H10A 0.9300 . ?
C11 H11A 0.9300 . ?
C12 C13 1.432(6) . ?
C12 C15 1.513(6) . ?
C13 C14 1.434(6) . ?
C13 C17 1.508(6) . ?
C14 C16 1.520(7) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 C18 1.419(6) . ?
C17 C22 1.431(6) . ?
C18 C19 1.411(6) . ?
C18 H18A 0.9300 . ?
C19 C20 1.416(7) . ?
C19 H19A 0.9300 . ?
C20 C21 1.422(7) . ?
C20 H20A 0.9300 . ?
C21 C22 1.410(6) . ?
C21 H21A 0.9300 . ?
C22 H22A 0.9300 . ?
C23 C24 1.424(6) . ?
C23 C26 1.519(6) . ?
C24 C25 1.429(6) . ?
C24 C28 1.506(6) . ?
C25 C27 1.523(6) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 C29 1.423(7) . ?
C28 C33 1.426(7) . ?
C29 C30 1.425(7) . ?
C29 H29A 0.9300 . ?
C30 C31 1.413(7) . ?
C30 H30A 0.9300 . ?
C31 C32 1.410(7) . ?
C31 H31A 0.9300 . ?
C32 C33 1.420(6) . ?
C32 H32A 0.9300 . ?
C33 H33A 0.9300 . ?
C34 Cl1 1.723(13) . ?
C34 Cl2 1.781(11) . ?
C34 Cl3 1.786(12) . ?
C34 H34A 0.9800 . ?
Cl3 Cl3 2.098(9) 3_665 ?
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
N6 Cu1 N1 C1 179(100) . . . . ?
N6 Cu1 N1 N2 6(7) . . . . ?
C1 N1 N2 C3 -1.0(5) . . . . ?
Cu1 N1 N2 C3 174.2(3) . . . . ?
C1 N1 N2 Cu2 174.5(3) . . . . ?
Cu1 N1 N2 Cu2 -10.3(4) . . . . ?
N3 Cu2 N2 C3 47(3) . . . . ?
N3 Cu2 N2 N1 -127(3) . . . . ?
N2 Cu2 N3 C12 -50(3) . . . . ?
N2 Cu2 N3 N4 126(3) . . . . ?
C12 N3 N4 C14 0.4(4) . . . . ?
Cu2 N3 N4 C14 -177.0(3) . . . . ?
C12 N3 N4 Cu3 -176.6(3) . . . . ?
Cu2 N3 N4 Cu3 6.0(4) . . . . ?
N5 Cu3 N4 C14 -71(3) . . . . ?
N5 Cu3 N4 N3 105(2) . . . . ?
N4 Cu3 N5 C23 67(3) . . . . ?
N4 Cu3 N5 N6 -106(2) . . . . ?
C23 N5 N6 C25 -1.3(4) . . . . ?
Cu3 N5 N6 C25 172.8(3) . . . . ?
C23 N5 N6 Cu1 175.3(3) . . . . ?
Cu3 N5 N6 Cu1 -10.6(4) . . . . ?
N1 Cu1 N6 C25 -169(7) . . . . ?
N1 Cu1 N6 N5 15(7) . . . . ?
N2 N1 C1 C2 1.1(5) . . . . ?
Cu1 N1 C1 C2 -173.0(3) . . . . ?
N2 N1 C1 C4 -177.6(4) . . . . ?
Cu1 N1 C1 C4 8.3(7) . . . . ?
N1 C1 C2 C3 -0.7(5) . . . . ?
C4 C1 C2 C3 177.8(5) . . . . ?
N1 C1 C2 C6 179.1(4) . . . . ?
C4 C1 C2 C6 -2.3(8) . . . . ?
N1 N2 C3 C2 0.5(5) . . . . ?
Cu2 N2 C3 C2 -174.4(3) . . . . ?
N1 N2 C3 C5 179.3(4) . . . . ?
Cu2 N2 C3 C5 4.4(6) . . . . ?
C1 C2 C3 N2 0.1(5) . . . . ?
C6 C2 C3 N2 -179.7(4) . . . . ?
C1 C2 C3 C5 -178.5(5) . . . . ?
C6 C2 C3 C5 1.6(8) . . . . ?
C3 C2 C6 C11 47.1(7) . . . . ?
C1 C2 C6 C11 -132.7(5) . . . . ?
C3 C2 C6 C7 -132.8(5) . . . . ?
C1 C2 C6 C7 47.3(7) . . . . ?
C11 C6 C7 C8 1.5(7) . . . . ?
C2 C6 C7 C8 -178.6(4) . . . . ?
C6 C7 C8 C9 -0.8(7) . . . . ?
C7 C8 C9 C10 -0.5(7) . . . . ?
C8 C9 C10 C11 1.1(7) . . . . ?
C9 C10 C11 C6 -0.4(7) . . . . ?
C7 C6 C11 C10 -0.9(7) . . . . ?
C2 C6 C11 C10 179.2(4) . . . . ?
N4 N3 C12 C13 -0.1(5) . . . . ?
Cu2 N3 C12 C13 176.7(3) . . . . ?
N4 N3 C12 C15 -178.1(4) . . . . ?
Cu2 N3 C12 C15 -1.3(6) . . . . ?
N3 C12 C13 C14 -0.2(5) . . . . ?
C15 C12 C13 C14 177.6(4) . . . . ?
N3 C12 C13 C17 179.7(4) . . . . ?
C15 C12 C13 C17 -2.6(7) . . . . ?
N3 N4 C14 C13 -0.5(5) . . . . ?
Cu3 N4 C14 C13 175.8(3) . . . . ?
N3 N4 C14 C16 -178.9(4) . . . . ?
Cu3 N4 C14 C16 -2.5(6) . . . . ?
C12 C13 C14 N4 0.4(5) . . . . ?
C17 C13 C14 N4 -179.4(4) . . . . ?
C12 C13 C14 C16 178.5(4) . . . . ?
C17 C13 C14 C16 -1.3(8) . . . . ?
C12 C13 C17 C18 -40.8(6) . . . . ?
C14 C13 C17 C18 139.0(5) . . . . ?
C12 C13 C17 C22 138.3(5) . . . . ?
C14 C13 C17 C22 -41.9(7) . . . . ?
C22 C17 C18 C19 0.6(7) . . . . ?
C13 C17 C18 C19 179.7(4) . . . . ?
C17 C18 C19 C20 -1.3(7) . . . . ?
C18 C19 C20 C21 0.9(7) . . . . ?
C19 C20 C21 C22 0.2(7) . . . . ?
C20 C21 C22 C17 -1.0(7) . . . . ?
C18 C17 C22 C21 0.6(6) . . . . ?
C13 C17 C22 C21 -178.5(4) . . . . ?
N6 N5 C23 C24 0.9(5) . . . . ?
Cu3 N5 C23 C24 -172.4(3) . . . . ?
N6 N5 C23 C26 179.8(4) . . . . ?
Cu3 N5 C23 C26 6.6(6) . . . . ?
N5 C23 C24 C25 -0.2(5) . . . . ?
C26 C23 C24 C25 -178.9(5) . . . . ?
N5 C23 C24 C28 176.5(4) . . . . ?
C26 C23 C24 C28 -2.3(8) . . . . ?
N5 N6 C25 C24 1.2(5) . . . . ?
Cu1 N6 C25 C24 -174.8(3) . . . . ?
N5 N6 C25 C27 -177.7(4) . . . . ?
Cu1 N6 C25 C27 6.4(7) . . . . ?
C23 C24 C25 N6 -0.6(5) . . . . ?
C28 C24 C25 N6 -177.3(4) . . . . ?
C23 C24 C25 C27 178.1(5) . . . . ?
C28 C24 C25 C27 1.4(8) . . . . ?
C23 C24 C28 C29 49.1(7) . . . . ?
C25 C24 C28 C29 -135.0(5) . . . . ?
C23 C24 C28 C33 -129.2(5) . . . . ?
C25 C24 C28 C33 46.7(7) . . . . ?
C33 C28 C29 C30 1.0(7) . . . . ?
C24 C28 C29 C30 -177.3(4) . . . . ?
C28 C29 C30 C31 -0.7(8) . . . . ?
C29 C30 C31 C32 -0.3(8) . . . . ?
C30 C31 C32 C33 1.0(7) . . . . ?
C31 C32 C33 C28 -0.7(7) . . . . ?
C29 C28 C33 C32 -0.3(7) . . . . ?
C24 C28 C33 C32 178.0(4) . . . . ?
Cl1 C34 Cl3 Cl3 -129.9(6) . . . 3_665 ?
Cl2 C34 Cl3 Cl3 101.0(7) . . . 3_665 ?
