#------------------------------------------------------------------------------
#$Date: 2016-03-25 15:22:27 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179918 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/13/7021302.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_7021302
loop_
_publ_author_name
'Hua, Carol'
'Turner, Peter'
'D'Alessandro, Deanna M'
_publ_section_title
;
 Electrochemical and optical properties of a redox-active Cu(ii)
 coordination framework incorporating the
 tris(4-(pyridin-4-yl)phenyl)amine ligand.
;
_journal_issue                   18
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6310
_journal_page_last               6313
_journal_paper_doi               10.1039/c3dt50377a
_journal_volume                  42
_journal_year                    2013
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C33 H24 Cl2 Cu N4, C3 H7 N O'
_chemical_formula_sum            'C36 H31 Cl2 Cu N5 O'
_chemical_formula_weight         684.10
_chemical_name_systematic
;
?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_symmetry_Int_Tables_number      9
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2013-02-04
_audit_creation_method
;
Olex2 1.2
(compiled Dec 5 2012 16:17:34, GUI svn.r4385)
;
_cell_angle_alpha                90.00
_cell_angle_beta                 92.933(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.2786(6)
_cell_length_b                   18.6712(7)
_cell_length_c                   11.8323(4)
_cell_measurement_reflns_used    1677
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      33.17
_cell_measurement_theta_min      2.08
_cell_volume                     3150.3(2)
_computing_cell_refinement       'SAINT (Bruker-AXS,2012)'
_computing_data_collection       'APEX (Bruker-AXS,2012)'
_computing_data_reduction        'SAINT and XPREP (Bruker-AXS,2012)'
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare, et. al. 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_crystal_treatment
;
attached with Exxon Paratone N, to a short length
of fibre supported on a thin piece of copper wire
inserted in a copper mounting pin. The crystal was
quenched in a cold nitrogen gas stream from an
Oxford Cryosystems Cryostream.
;
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  APEXII-FR591
_diffrn_measurement_method       ω+φ
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0279
_diffrn_reflns_av_unetI/netI     0.0289
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            55714
_diffrn_reflns_theta_full        30.50
_diffrn_reflns_theta_max         30.50
_diffrn_reflns_theta_min         1.80
_diffrn_source                   'rotating anode'
_exptl_absorpt_coefficient_mu    0.901
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.974
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS (Sheldrick, 1996)
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.442
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1412
_exptl_crystal_size_max          0.265
_exptl_crystal_size_mid          0.131
_exptl_crystal_size_min          0.123
_refine_diff_density_max         0.449
_refine_diff_density_min         -0.360
_refine_diff_density_rms         0.101
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.608
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     408
_refine_ls_number_reflns         9605
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.608
_refine_ls_R_factor_all          0.0372
_refine_ls_R_factor_gt           0.0344
_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)+(0.05P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0976
_refine_ls_wR_factor_ref         0.1100
_reflns_number_gt                9244
_reflns_number_total             9605
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt50377a.txt
_cod_data_source_block           dmd12pt8
_cod_database_code               7021302
#BEGIN Tags that were not found in dictionaries:
_olex2_refinement_description
;
1. Others
Fixed Uiso: H1(0.021) H2(0.022) H4(0.027) H5(0.027) H7(0.024) H8(0.024)
H10(0.019) H11(0.019) H12(0.023) H13(0.024) H15(0.021) H16(0.02) H18(0.021)
H19(0.02) H21(0.025) H22(0.023) H23(0.023) H24(0.022) H26(0.024) H27(0.024)
H29(0.02) H30(0.02) H32(0.02) H33(0.019) H34(0.046) H35A(0.113) H35B(0.113)
H35C(0.113) H36A(0.11) H36B(0.11) H36C(0.11)
Fixed X: H1(0.1545) H2(0.2233) H4(0.156) H5(0.0903) H7(0.3736) H8(0.279)
H10(0.2468) H11(0.3387) H12(0.9127) H13(0.7689) H15(0.7836) H16(0.9259)
H18(0.4955) H19(0.6313) H21(0.6855) H22(0.5497) H23(0.4181) H24(0.3776)
H26(0.5801) H27(0.6157) H29(0.5832) H30(0.6) H32(0.3179) H33(0.2996)
H34(0.2991) H35A(0.3854) H35B(0.425) H35C(0.4924) H36A(0.4231) H36B(0.5172)
H36C(0.4516)
Fixed Y: H1(0.2801) H2(0.2548) H4(0.0458) H5(0.0771) H7(-0.0094) H8(0.0221)
H10(0.2212) H11(0.1894) H12(-0.1264) H13(-0.0732) H15(-0.1393) H16(-0.1924)
H18(-0.0443) H19(-0.1107) H21(0.0114) H22(0.0778) H23(0.2099) H24(0.1606)
H26(0.2824) H27(0.3273) H29(0.1141) H30(0.174) H32(0.1753) H33(0.1149)
H34(0.3451) H35A(0.3667) H35B(0.4468) H35C(0.3831) H36A(0.4689) H36B(0.4486)
H36C(0.5119)
Fixed Z: H1(0.2749) H2(0.1068) H4(0.1497) H5(0.3172) H7(-0.0886) H8(0.0576)
H10(-0.075) H11(-0.2241) H12(0.068) H13(0.0278) H15(-0.2973) H16(-0.2464) H18(-
0.3558) H19(-0.3143) H21(-0.0344) H22(-0.0766) H23(-0.9387) H24(-0.7678) H26(-
0.612) H27(-0.7866) H29(-0.3414) H30(-0.5117) H32(-0.571) H33(-0.3999)
H34(0.3681) H35A(0.5227) H35B(0.5337) H35C(0.4976) H36A(0.2318) H36B(0.304)
H36C(0.3454)
;
#END Tags that were not found in dictionaries
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 'x, -y, z+1/2'
3 'x+1/2, y+1/2, z'
4 '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
Cu1 Cu 0.069665(18) 0.199113(13) 0.46983(2) 0.01365(6) Uani 1 1 d .
Cl1 Cl 0.17524(5) 0.29094(3) 0.50463(5) 0.02667(13) Uani 1 1 d .
Cl2 Cl 0.11538(4) 0.08009(3) 0.54406(5) 0.02129(11) Uani 1 1 d .
O1 O 0.2995(3) 0.3850(2) 0.2256(2) 0.0615(8) Uani 1 1 d .
N1 N 0.11824(13) 0.18072(11) 0.31407(17) 0.0172(3) Uani 1 1 d .
N2 N 0.93367(13) -0.16430(10) -0.08524(16) 0.0156(3) Uani 1 1 d .
N3 N 0.52084(13) 0.27232(11) -0.87896(16) 0.0162(3) Uani 1 1 d .
N4 N 0.43075(13) 0.06751(10) -0.25357(15) 0.0156(3) Uani 1 1 d .
N5 N 0.4009(2) 0.41467(16) 0.3724(3) 0.0388(6) Uani 1 1 d .
C1 C 0.15621(16) 0.23179(12) 0.24984(19) 0.0174(4) Uani 1 1 d .
H1 H 0.1545 0.2801 0.2749 0.021 Uiso 1 1 calc R
C2 C 0.19756(16) 0.21703(13) 0.14908(19) 0.0179(4) Uani 1 1 d .
H2 H 0.2233 0.2548 0.1068 0.022 Uiso 1 1 calc R
C3 C 0.20161(14) 0.14629(12) 0.10933(18) 0.0157(4) Uani 1 1 d .
C4 C 0.15823(18) 0.09423(13) 0.1743(2) 0.0228(5) Uani 1 1 d .
H4 H 0.1560 0.0458 0.1497 0.027 Uiso 1 1 calc R
C5 C 0.11864(18) 0.11345(13) 0.2744(2) 0.0227(5) Uani 1 1 d .
H5 H 0.0903 0.0771 0.3172 0.027 Uiso 1 1 calc R
C6 C 0.36862(15) 0.08742(12) -0.17021(17) 0.0140(4) Uani 1 1 d .
C7 C 0.34849(17) 0.03767(12) -0.0858(2) 0.0197(4) Uani 1 1 d .
H7 H 0.3736 -0.0094 -0.0886 0.024 Uiso 1 1 calc R
C8 C 0.29210(17) 0.05669(12) 0.0017(2) 0.0199(4) Uani 1 1 d .
H8 H 0.2790 0.0221 0.0576 0.024 Uiso 1 1 calc R
C9 C 0.25406(14) 0.12580(12) 0.00934(18) 0.0145(4) Uani 1 1 d .
C10 C 0.27269(15) 0.17434(12) -0.07713(18) 0.0157(4) Uani 1 1 d .
H10 H 0.2468 0.2212 -0.0750 0.019 Uiso 1 1 calc R
C11 C 0.32823(16) 0.15570(11) -0.16605(18) 0.0157(4) Uani 1 1 d .
H11 H 0.3387 0.1894 -0.2241 0.019 Uiso 1 1 calc R
C12 C 0.88609(16) -0.12895(13) -0.00712(19) 0.0188(4) Uani 1 1 d .
H12 H 0.9127 -0.1264 0.0680 0.023 Uiso 1 1 calc R
C13 C 0.80050(16) -0.09615(14) -0.03094(19) 0.0198(4) Uani 1 1 d .
H13 H 0.7689 -0.0732 0.0278 0.024 Uiso 1 1 calc R
C14 C 0.76018(15) -0.09666(12) -0.14150(19) 0.0157(4) Uani 1 1 d .
C15 C 0.80881(16) -0.13512(12) -0.22172(19) 0.0178(4) Uani 1 1 d .
H15 H 0.7836 -0.1393 -0.2973 0.021 Uiso 1 1 calc R
C16 C 0.89399(16) -0.16709(12) -0.19032(19) 0.0169(4) Uani 1 1 d .
H16 H 0.9259 -0.1924 -0.2464 0.020 Uiso 1 1 calc R
C17 C 0.50983(15) 0.02334(11) -0.22054(17) 0.0148(4) Uani 1 1 d .
C18 C 0.53432(15) -0.03301(12) -0.29067(19) 0.0171(4) Uani 1 1 d .
H18 H 0.4955 -0.0443 -0.3558 0.021 Uiso 1 1 calc R
C19 C 0.61499(16) -0.07265(12) -0.26585(19) 0.0169(4) Uani 1 1 d .
H19 H 0.6313 -0.1107 -0.3143 0.020 Uiso 1 1 calc R
C20 C 0.67268(15) -0.05670(12) -0.16927(19) 0.0160(4) Uani 1 1 d .
C21 C 0.64704(17) -0.00011(14) -0.09978(19) 0.0205(4) Uani 1 1 d .
H21 H 0.6855 0.0114 -0.0344 0.025 Uiso 1 1 calc R
C22 C 0.56626(16) 0.03965(13) -0.1248(2) 0.0188(4) Uani 1 1 d .
H22 H 0.5497 0.0778 -0.0766 0.023 Uiso 1 1 calc R
C23 C 0.45186(17) 0.22425(14) -0.87125(19) 0.0190(4) Uani 1 1 d .
H23 H 0.4181 0.2099 -0.9387 0.023 Uiso 1 1 calc R
C24 C 0.42727(16) 0.19436(12) -0.7694(2) 0.0183(4) Uani 1 1 d .
H24 H 0.3776 0.1606 -0.7678 0.022 Uiso 1 1 calc R
C25 C 0.47647(15) 0.21458(12) -0.66931(18) 0.0152(4) Uani 1 1 d .
C26 C 0.54634(17) 0.26585(13) -0.67817(19) 0.0201(4) Uani 1 1 d .
H26 H 0.5801 0.2824 -0.6120 0.024 Uiso 1 1 calc R
C27 C 0.56697(17) 0.29288(13) -0.7827(2) 0.0201(4) Uani 1 1 d .
H27 H 0.6157 0.3273 -0.7866 0.024 Uiso 1 1 calc R
C28 C 0.43961(15) 0.10786(11) -0.35434(17) 0.0134(4) Uani 1 1 d .
C29 C 0.52935(15) 0.12607(12) -0.38798(18) 0.0164(4) Uani 1 1 d .
H29 H 0.5832 0.1141 -0.3414 0.020 Uiso 1 1 calc R
C30 C 0.53905(15) 0.16161(12) -0.48946(19) 0.0169(4) Uani 1 1 d .
H30 H 0.6000 0.1740 -0.5117 0.020 Uiso 1 1 calc R
C31 C 0.46095(15) 0.17965(12) -0.55989(18) 0.0150(4) Uani 1 1 d .
C32 C 0.37169(15) 0.16247(12) -0.52488(18) 0.0163(4) Uani 1 1 d .
H32 H 0.3179 0.1753 -0.5710 0.020 Uiso 1 1 calc R
C33 C 0.36059(15) 0.12658(12) -0.42274(19) 0.0157(4) Uani 1 1 d .
H33 H 0.2996 0.1149 -0.3999 0.019 Uiso 1 1 calc R
C34 C 0.3296(2) 0.37895(19) 0.3227(3) 0.0382(7) Uani 1 1 d .
H34 H 0.2991 0.3451 0.3681 0.046 Uiso 1 1 calc R
C35 C 0.4282(4) 0.4018(3) 0.4914(4) 0.0750(15) Uani 1 1 d .
H35A H 0.3854 0.3667 0.5227 0.113 Uiso 1 1 calc R
H35B H 0.4250 0.4468 0.5337 0.113 Uiso 1 1 calc R
H35C H 0.4924 0.3831 0.4976 0.113 Uiso 1 1 calc R
C36 C 0.4522(4) 0.4650(2) 0.3083(5) 0.0736(17) Uani 1 1 d .
H36A H 0.4231 0.4689 0.2318 0.110 Uiso 1 1 calc R
H36B H 0.5172 0.4486 0.3040 0.110 Uiso 1 1 calc R
H36C H 0.4516 0.5119 0.3454 0.110 Uiso 1 1 calc 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'
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'
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'
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
Cl1 Cu1 Cl2 116.60(3) . .
N1 Cu1 Cl1 92.13(6) . .
N1 Cu1 Cl2 94.27(6) . .
N1 Cu1 N2 91.10(7) . 2_455
N2 Cu1 Cl1 149.72(6) 2_455 .
N2 Cu1 Cl2 93.14(5) 2_455 .
N3 Cu1 Cl1 84.14(6) 4_456 .
N3 Cu1 Cl2 91.12(6) 4_456 .
N3 Cu1 N1 174.42(9) 4_456 .
N3 Cu1 N2 90.06(7) 4_456 2_455
C1 N1 Cu1 123.85(16) . .
C5 N1 Cu1 118.93(16) . .
C5 N1 C1 117.1(2) . .
C12 N2 Cu1 115.19(15) . 2_654
C16 N2 Cu1 127.62(15) . 2_654
C16 N2 C12 116.83(19) . .
C23 N3 Cu1 121.63(16) . 4_553
C23 N3 C27 117.7(2) . .
C27 N3 Cu1 119.89(16) . 4_553
C6 N4 C17 118.37(17) . .
C6 N4 C28 122.23(17) . .
C28 N4 C17 115.47(16) . .
C34 N5 C35 120.3(4) . .
C34 N5 C36 119.8(4) . .
C36 N5 C35 119.9(4) . .
N1 C1 H1 118.5 . .
N1 C1 C2 123.0(2) . .
C2 C1 H1 118.5 . .
C1 C2 H2 119.9 . .
C1 C2 C3 120.1(2) . .
C3 C2 H2 119.9 . .
C2 C3 C9 122.77(19) . .
C4 C3 C2 116.2(2) . .
C4 C3 C9 120.9(2) . .
C3 C4 H4 120.0 . .
C5 C4 C3 120.0(2) . .
C5 C4 H4 120.0 . .
N1 C5 C4 123.4(2) . .
N1 C5 H5 118.3 . .
C4 C5 H5 118.3 . .
C7 C6 N4 118.82(19) . .
C11 C6 N4 122.64(19) . .
C11 C6 C7 118.51(19) . .
C6 C7 H7 119.7 . .
C8 C7 C6 120.5(2) . .
C8 C7 H7 119.7 . .
C7 C8 H8 119.2 . .
C7 C8 C9 121.6(2) . .
C9 C8 H8 119.2 . .
C8 C9 C3 120.11(19) . .
C10 C9 C3 122.53(19) . .
C10 C9 C8 117.26(19) . .
C9 C10 H10 119.1 . .
C11 C10 C9 121.7(2) . .
C11 C10 H10 119.1 . .
C6 C11 H11 119.8 . .
C10 C11 C6 120.3(2) . .
C10 C11 H11 119.8 . .
N2 C12 H12 118.4 . .
N2 C12 C13 123.3(2) . .
C13 C12 H12 118.4 . .
C12 C13 H13 119.9 . .
C12 C13 C14 120.2(2) . .
C14 C13 H13 119.9 . .
C13 C14 C15 116.2(2) . .
C13 C14 C20 120.4(2) . .
C15 C14 C20 123.4(2) . .
C14 C15 H15 120.1 . .
C16 C15 C14 119.8(2) . .
C16 C15 H15 120.1 . .
N2 C16 C15 123.7(2) . .
N2 C16 H16 118.2 . .
C15 C16 H16 118.2 . .
C18 C17 N4 119.25(19) . .
C22 C17 N4 120.73(19) . .
C22 C17 C18 119.82(19) . .
C17 C18 H18 119.8 . .
C19 C18 C17 120.5(2) . .
C19 C18 H18 119.8 . .
C18 C19 H19 119.9 . .
C18 C19 C20 120.3(2) . .
C20 C19 H19 119.9 . .
C19 C20 C14 121.8(2) . .
C21 C20 C14 119.6(2) . .
C21 C20 C19 118.5(2) . .
C20 C21 H21 119.4 . .
C22 C21 C20 121.1(2) . .
C22 C21 H21 119.4 . .
C17 C22 C21 119.8(2) . .
C17 C22 H22 120.1 . .
C21 C22 H22 120.1 . .
N3 C23 H23 118.4 . .
N3 C23 C24 123.2(2) . .
C24 C23 H23 118.4 . .
C23 C24 H24 120.4 . .
C23 C24 C25 119.2(2) . .
C25 C24 H24 120.4 . .
C24 C25 C31 122.2(2) . .
C26 C25 C24 117.0(2) . .
C26 C25 C31 120.7(2) . .
C25 C26 H26 119.8 . .
C27 C26 C25 120.4(2) . .
C27 C26 H26 119.8 . .
N3 C27 C26 122.5(2) . .
N3 C27 H27 118.7 . .
C26 C27 H27 118.7 . .
C29 C28 N4 119.23(19) . .
C33 C28 N4 120.92(19) . .
C33 C28 C29 119.78(19) . .
C28 C29 H29 120.2 . .
C30 C29 C28 119.7(2) . .
C30 C29 H29 120.2 . .
C29 C30 H30 119.3 . .
C29 C30 C31 121.3(2) . .
C31 C30 H30 119.3 . .
C30 C31 C25 118.56(19) . .
C32 C31 C25 122.78(19) . .
C32 C31 C30 118.65(19) . .
C31 C32 H32 119.6 . .
C31 C32 C33 120.8(2) . .
C33 C32 H32 119.6 . .
C28 C33 H33 120.1 . .
C32 C33 C28 119.7(2) . .
C32 C33 H33 120.1 . .
O1 C34 N5 126.9(3) . .
O1 C34 H34 116.6 . .
N5 C34 H34 116.6 . .
N5 C35 H35A 109.5 . .
N5 C35 H35B 109.5 . .
N5 C35 H35C 109.5 . .
H35A C35 H35B 109.5 . .
H35A C35 H35C 109.5 . .
H35B C35 H35C 109.5 . .
N5 C36 H36A 109.5 . .
N5 C36 H36B 109.5 . .
N5 C36 H36C 109.5 . .
H36A C36 H36B 109.5 . .
H36A C36 H36C 109.5 . .
H36B C36 H36C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 Cl1 2.3061(6) .
Cu1 Cl2 2.4653(6) .
Cu1 N1 2.0314(19) .
Cu1 N2 2.1186(18) 2_455
Cu1 N3 2.0246(19) 4_456
O1 C34 1.212(4) .
N1 C1 1.350(3) .
N1 C5 1.341(3) .
N2 Cu1 2.1186(18) 2_654
N2 C12 1.347(3) .
N2 C16 1.341(3) .
N3 Cu1 2.0246(19) 4_553
N3 C23 1.339(3) .
N3 C27 1.342(3) .
N4 C6 1.410(3) .
N4 C17 1.436(3) .
N4 C28 1.422(3) .
N5 C34 1.328(4) .
N5 C35 1.462(6) .
N5 C36 1.432(5) .
C1 H1 0.9500 .
C1 C2 1.385(3) .
C2 H2 0.9500 .
C2 C3 1.404(3) .
C3 C4 1.403(3) .
C3 C9 1.483(3) .
C4 H4 0.9500 .
C4 C5 1.385(3) .
C5 H5 0.9500 .
C6 C7 1.404(3) .
C6 C11 1.401(3) .
C7 H7 0.9500 .
C7 C8 1.390(3) .
C8 H8 0.9500 .
C8 C9 1.405(3) .
C9 C10 1.403(3) .
C10 H10 0.9500 .
C10 C11 1.394(3) .
C11 H11 0.9500 .
C12 H12 0.9500 .
C12 C13 1.383(3) .
C13 H13 0.9500 .
C13 C14 1.402(3) .
C14 C15 1.402(3) .
C14 C20 1.478(3) .
C15 H15 0.9500 .
C15 C16 1.388(3) .
C16 H16 0.9500 .
C17 C18 1.396(3) .
C17 C22 1.390(3) .
C18 H18 0.9500 .
C18 C19 1.388(3) .
C19 H19 0.9500 .
C19 C20 1.406(3) .
C20 C21 1.399(3) .
C21 H21 0.9500 .
C21 C22 1.391(3) .
C22 H22 0.9500 .
C23 H23 0.9500 .
C23 C24 1.390(3) .
C24 H24 0.9500 .
C24 C25 1.397(3) .
C25 C26 1.390(3) .
C25 C31 1.477(3) .
C26 H26 0.9500 .
C26 C27 1.381(3) .
C27 H27 0.9500 .
C28 C29 1.403(3) .
C28 C33 1.399(3) .
C29 H29 0.9500 .
C29 C30 1.385(3) .
C30 H30 0.9500 .
C30 C31 1.399(3) .
C31 C32 1.397(3) .
C32 H32 0.9500 .
C32 C33 1.398(3) .
C33 H33 0.9500 .
C34 H34 0.9500 .
C35 H35A 0.9800 .
C35 H35B 0.9800 .
C35 H35C 0.9800 .
C36 H36A 0.9800 .
C36 H36B 0.9800 .
C36 H36C 0.9800 .
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
Cu1 N1 C1 C2 173.25(17) .
Cu1 N1 C5 C4 -173.7(2) .
Cu1 N2 C12 C13 173.3(2) 2_654
Cu1 N2 C16 C15 -171.80(17) 2_654
Cu1 N3 C23 C24 168.80(19) 4_553
Cu1 N3 C27 C26 -169.29(19) 4_553
Cl1 Cu1 N1 C1 -29.42(18) .
Cl1 Cu1 N1 C5 146.16(19) .
Cl2 Cu1 N1 C1 -146.31(18) .
Cl2 Cu1 N1 C5 29.27(19) .
N1 C1 C2 C3 -0.1(3) .
N2 Cu1 N1 C1 120.46(19) 2_455
N2 Cu1 N1 C5 -63.96(19) 2_455
N2 C12 C13 C14 -2.0(4) .
N3 Cu1 N1 C1 18.5(9) 4_456
N3 Cu1 N1 C5 -165.9(8) 4_456
N3 C23 C24 C25 -0.3(4) .
N4 C6 C7 C8 176.1(2) .
N4 C6 C11 C10 -175.3(2) .
N4 C17 C18 C19 174.4(2) .
N4 C17 C22 C21 -174.5(2) .
N4 C28 C29 C30 176.1(2) .
N4 C28 C33 C32 -176.1(2) .
C1 N1 C5 C4 2.1(4) .
C1 C2 C3 C4 2.8(3) .
C1 C2 C3 C9 -172.9(2) .
C2 C3 C4 C5 -3.1(4) .
C2 C3 C9 C8 151.1(2) .
C2 C3 C9 C10 -25.1(3) .
C3 C4 C5 N1 0.6(4) .
C3 C9 C10 C11 175.0(2) .
C4 C3 C9 C8 -24.5(3) .
C4 C3 C9 C10 159.3(2) .
C5 N1 C1 C2 -2.4(3) .
C6 N4 C17 C18 137.8(2) .
C6 N4 C17 C22 -47.5(3) .
C6 N4 C28 C29 131.7(2) .
C6 N4 C28 C33 -51.4(3) .
C6 C7 C8 C9 -0.4(4) .
C7 C6 C11 C10 2.7(3) .
C7 C8 C9 C3 -174.3(2) .
C7 C8 C9 C10 2.1(3) .
C8 C9 C10 C11 -1.3(3) .
C9 C3 C4 C5 172.8(2) .
C9 C10 C11 C6 -1.1(3) .
C11 C6 C7 C8 -2.0(4) .
C12 N2 C16 C15 0.9(3) .
C12 C13 C14 C15 3.5(3) .
C12 C13 C14 C20 -175.0(2) .
C13 C14 C15 C16 -2.9(3) .
C13 C14 C20 C19 -160.0(2) .
C13 C14 C20 C21 21.7(3) .
C14 C15 C16 N2 0.7(4) .
C14 C20 C21 C22 178.6(2) .
C15 C14 C20 C19 21.7(3) .
C15 C14 C20 C21 -156.6(2) .
C16 N2 C12 C13 -0.3(3) .
C17 N4 C6 C7 -37.0(3) .
C17 N4 C6 C11 141.0(2) .
C17 N4 C28 C29 -25.6(3) .
C17 N4 C28 C33 151.3(2) .
C17 C18 C19 C20 0.4(3) .
C18 C17 C22 C21 0.3(3) .
C18 C19 C20 C14 -178.6(2) .
C18 C19 C20 C21 -0.3(3) .
C19 C20 C21 C22 0.2(4) .
C20 C14 C15 C16 175.5(2) .
C20 C21 C22 C17 -0.2(4) .
C22 C17 C18 C19 -0.4(3) .
C23 N3 C27 C26 0.7(4) .
C23 C24 C25 C26 1.9(3) .
C23 C24 C25 C31 -173.5(2) .
C24 C25 C26 C27 -2.2(3) .
C24 C25 C31 C30 136.2(2) .
C24 C25 C31 C32 -42.4(3) .
C25 C26 C27 N3 0.9(4) .
C25 C31 C32 C33 177.2(2) .
C26 C25 C31 C30 -39.0(3) .
C26 C25 C31 C32 142.4(2) .
C27 N3 C23 C24 -1.0(4) .
C28 N4 C6 C7 166.3(2) .
C28 N4 C6 C11 -15.7(3) .
C28 N4 C17 C18 -64.0(3) .
C28 N4 C17 C22 110.8(2) .
C28 C29 C30 C31 -0.3(4) .
C29 C28 C33 C32 0.8(3) .
C29 C30 C31 C25 -177.3(2) .
C29 C30 C31 C32 1.4(3) .
C30 C31 C32 C33 -1.4(3) .
C31 C25 C26 C27 173.3(2) .
C31 C32 C33 C28 0.3(3) .
C33 C28 C29 C30 -0.9(3) .
C35 N5 C34 O1 179.3(4) .
C36 N5 C34 O1 -1.9(6) .
