#------------------------------------------------------------------------------
#$Date: 2016-03-23 15:39:19 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179340 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/37/4323741.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_4323741
loop_
_publ_author_name
'Mathias O. Senge'
'Werner W. Kalisch'
_publ_section_title
;
 Synthesis and Structural Characterization of Nonplanar
 Tetraphenylporphyrins and Their Metal Complexes with Graded Degrees of
 β-Ethyl Substitution
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6103
_journal_page_last               6116
_journal_paper_doi               10.1021/ic970765g
_journal_volume                  36
_journal_year                    1997
_chemical_compound_source        synthetic
_chemical_formula_moiety         'C52 H44 Cu N4.CH2Cl2'
_chemical_formula_structural     'C52 H44 Cu N4.CH2Cl2'
_chemical_formula_sum            'C53 H46 Cl2 Cu N4'
_chemical_formula_weight         873.38
_chemical_name_common            Cu(II)tTEtTPP
_chemical_name_systematic
; 
 (2,3,12,13-Tetraethyl-5,10,15,20-tetraphenyl- 
 porphyrinato)copper(II)
;
_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     Patterson
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                99.80(2)
_cell_angle_beta                 94.14(2)
_cell_angle_gamma                105.83(2)
_cell_formula_units_Z            2
_cell_length_a                   12.321(3)
_cell_length_b                   13.429(4)
_cell_length_c                   13.679(4)
_cell_measurement_reflns_used    31
_cell_measurement_temperature    126(2)
_cell_measurement_theta_max      29
_cell_measurement_theta_min      20
_cell_volume                     2128.8(11)
_computing_cell_refinement       'Siemens P3'
_computing_data_collection       'Siemens P3'
_computing_data_reduction        'XDISK, SHELXTL-Plus, Siemens, 1994'
_computing_molecular_graphics    'XP, SHELXTL-Plus, Siemens, 1994'
_computing_publication_material  'XCIF, SHELXTL-Plus, Siemens, 1994'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      126(2)
_diffrn_measurement_device       'Syntex P21'
_diffrn_measurement_method       2theta-theta-scans
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1046
_diffrn_reflns_av_sigmaI/netI    0.0634
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            6075
_diffrn_reflns_theta_max         57.04
_diffrn_reflns_theta_min         3.30
_diffrn_standards_decay_%        <1
_diffrn_standards_interval_count 198
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    2.202
_exptl_absorpt_correction_T_max  0.62
_exptl_absorpt_correction_T_min  0.32
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.363
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    n/d
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             910
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.602
_refine_diff_density_min         -0.692
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     n/d
_refine_ls_goodness_of_fit_all   1.034
_refine_ls_goodness_of_fit_obs   1.078
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     541
_refine_ls_number_reflns         5753
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_restrained_S_obs      1.078
_refine_ls_R_factor_all          0.0797
_refine_ls_R_factor_obs          0.0585
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0751P)²+3.6387P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1525
_refine_ls_wR_factor_obs         0.1385
_reflns_number_observed          4479
_reflns_number_total             5753
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic970765g_12.cif
_cod_data_source_block           ms313
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'n/d' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0751P)^2^+3.6387P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0751P)^2^+3.6387P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2128.8(10)
_cod_database_code               4323741
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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Cu Cu 0.01913(5) 0.47134(5) 0.28432(5) 0.0138(2) Uani 1 d . .
N21 N -0.0319(3) 0.5830(3) 0.2278(3) 0.0150(8) Uani 1 d . .
N22 N 0.1536(3) 0.4982(3) 0.2152(3) 0.0135(8) Uani 1 d . .
N23 N 0.0564(3) 0.3453(3) 0.3238(3) 0.0144(8) Uani 1 d . .
N24 N -0.1064(3) 0.4550(3) 0.3653(3) 0.0161(8) Uani 1 d . .
C1 C -0.1290(3) 0.6125(3) 0.2451(3) 0.0142(10) Uani 1 d . .
C2 C -0.1586(4) 0.6647(3) 0.1659(3) 0.0167(10) Uani 1 d . .
C21 C -0.2687(4) 0.6890(4) 0.1430(4) 0.0222(11) Uani 1 d . .
H21A H -0.2580(4) 0.7391(4) 0.0967(4) 0.027 Uiso 1 calc R .
H21B H -0.2900(4) 0.7235(4) 0.2055(4) 0.027 Uiso 1 calc R .
C22 C -0.3647(4) 0.5900(4) 0.0959(4) 0.0310(13) Uani 1 d . .
H22A H -0.4347(4) 0.6092(4) 0.0823(4) 0.047 Uiso 1 calc R .
H22B H -0.3766(4) 0.5407(4) 0.1420(4) 0.047 Uiso 1 calc R .
H22C H -0.3446(4) 0.5564(4) 0.0332(4) 0.047 Uiso 1 calc R .
C3 C -0.0752(4) 0.6715(3) 0.1054(3) 0.0174(10) Uani 1 d . .
C31 C -0.0791(4) 0.7108(4) 0.0086(3) 0.0213(11) Uani 1 d . .
H31A H -0.1567(4) 0.6798(4) -0.0280(3) 0.026 Uiso 1 calc R .
H31B H -0.0261(4) 0.6852(4) -0.0331(3) 0.026 Uiso 1 calc R .
C32 C -0.0481(5) 0.8316(4) 0.0218(5) 0.044(2) Uani 1 d . .
H32A H -0.0525(5) 0.8510(4) -0.0440(5) 0.066 Uiso 1 calc R .
H32B H 0.0294(5) 0.8631(4) 0.0563(5) 0.066 Uiso 1 calc R .
H32C H -0.1014(5) 0.8577(4) 0.0614(5) 0.066 Uiso 1 calc R .
C4 C 0.0074(3) 0.6256(3) 0.1475(3) 0.0150(10) Uani 1 d . .
C5 C 0.1148(4) 0.6280(3) 0.1190(3) 0.0157(10) Uani 1 d . .
C51 C 0.1645(4) 0.6934(3) 0.0447(3) 0.0172(10) Uani 1 d . .
C52 C 0.2104(4) 0.8016(4) 0.0724(4) 0..0283(12) Uani 1 d . .
H52A H 0.2090(4) 0.8360(4) 0.1387(4) 0.034 Uiso 1 calc R .
C53 C 0.2587(5) 0.8603(4) 0.0039(4) 0.0390(14) Uani 1 d . .
H53A H 0.2914(5) 0.9345(4) 0.0239(4) 0.047 Uiso 1 calc R .
C54 C 0.2592(4) 0.8107(4) -0.0933(4) 0.0320(13) Uani 1 d . .
H54A H 0.2900(4) 0.8511(4) -0.1408(4) 0.038 Uiso 1 calc R .
C55 C 0.2148(4) 0.7030(4) -0.1211(4) 0.0290(12) Uani 1 d . .
H55A H 0.2157(4) 0.6688(4) -0.1877(4) 0.035 Uiso 1 calc R .
C56 C 0.1691(4) 0.6445(4) -0.0529(4) 0.0258(12) Uani 1 d . .
H56A H 0.1404(4) 0.5699(4) -0.0724(4) 0.031 Uiso 1 calc R .
C6 C 0.1852(4) 0.5757(4) 0.1582(3) 0.0182(10) Uani 1 d . .
C7 C 0.3004(4) 0.5870(4) 0.1389(3) 0.0202(11) Uani 1 d . .
H7A H 0.3425(4) 0.6347(4) 0.1019(3) 0.024 Uiso 1 calc R .
C8 C 0.3383(4) 0.5178(4) 0.1826(3) 0.0202(11) Uani 1 d . .
H8A H 0.4123(4) 0.5092(4) 0.1838(3) 0.024 Uiso 1 calc R .
C9 C 0.2451(3) 0.4599(3) 0.2269(3) 0.0162(10) Uani 1 d . .
C10 C 0.2431(4) 0.3686(3) 0.2665(3) 0.0153(10) Uani 1 d . .
C101 C 0.3518(4) 0.3393(3) 0.2692(3) 0.0175(10) Uani 1 d . .
C102 C 0.3977(4) 0.3102(4) 0.1819(4) 0.0254(11) Uani 1 d . .
H10A H 0.3581(4) 0.3069(4) 0.1187(4) 0.030 Uiso 1 calc R .
C103 C 0.4999(4) 0.2862(4) 0.1865(4) 0.0298(12) Uani 1 d . .
H10B H 0.5302(4) 0.2670(4) 0.1266(4) 0.036 Uiso 1 calc R .
C104 C 0.5584(4) 0.2900(4) 0.2783(4) 0.0269(12) Uani 1 d . .
H10C H 0.6289(4) 0.2739(4) 0.2816(4) 0.032 Uiso 1 calc R .
C105 C 0.5134(4) 0.3174(4) 0.3646(4) 0.0220(11) Uani 1 d . .
H10D H 0.5528(4) 0.3195(4) 0.4276(4) 0.026 Uiso 1 calc R .
C106 C 0.4112(4) 0.3419(3) 0.3606(3) 0.0178(10) Uani 1 d . .
H10E H 0.3814(4) 0.3607(3) 0.4209(3) 0.021 Uiso 1 calc R .
C11 C 0.1478(4) 0.3090(3) 0.3022(3) 0.0138(10) Uani 1 d . .
C12 C 0.1287(4) 0.2027(4) 0.3223(3) 0.0182(10) Uani 1 d . .
C121 C 0.1995(4) 0.1281(4) 0.3006(4) 0.0239(11) Uani 1 d . .
H12A H 0.1776(4) 0.0718(4) 0.3398(4) 0.029 Uiso 1 calc R .
H12B H 0.2805(4) 0.1672(4) 0.3231(4) 0.029 Uiso 1 calc R .
C122 C 0.1869(5) 0.0772(4) 0.1906(4) 0.0417(15) Uani 1 d . .
H12C H 0.2349(5) 0.0298(4) 0.1815(4) 0.063 Uiso 1 calc R .
H12D H 0.2103(5) 0.1323(4) 0.1512(4) 0.063 Uiso 1 calc R .
H12E H 0.1073(5) 0.0368(4) 0.1680(4) 0.063 Uiso 1 calc R .
C13 C 0.0266(4) 0.1775(4) 0.3586(3) 0.0176(10) Uani 1 d . .
C131 C -0.0391(4) 0.0686(4) 0.3711(4) 0.0243(11) Uani 1 d . .
H13A H -0.0758(4) 0.0741(4) 0.4330(4) 0.029 Uiso 1 calc R .
H13B H 0.0137(4) 0.0255(4) 0.3773(4) 0.029 Uiso 1 calc R .
C132 C -0.1299(5) 0.0148(4) 0.2810(4) 0.0420(15) Uani 1 d . .
H13C H -0.1718(5) -0.0557(4) 0.2900(4) 0.063 Uiso 1 calc R .
H13D H -0.0932(5) 0.0085(4) 0.2199(4) 0.063 Uiso 1 calc R .
H13E H -0.1826(5) 0.0571(4) 0.2755(4) 0.063 Uiso 1 calc R .
C14 C -0.0147(3) 0.2705(3) 0.3665(3) 0.0155(10) Uani 1 d . .
C15 C -0.0999(3) 0.2908(3) 0.4213(3) 0.0148(10) Uani 1 d . .
C151 C -0.1576(4) 0.2184(3) 0.4859(3) 0.0172(10) Uani 1 d . .
C152 C -0.1020(4) 0.2179(4) 0.5778(3) 0.0226(11) Uani 1 d . .
H15A H -0.0258(4) 0.2610(4) 0.5975(3) 0.027 Uiso 1 calc R .
C153 C -0.1559(5) 0.1557(4) 0.6413(4) 0.0324(13) Uani 1 d . .
H15B H -0.1166(5) 0.1558(4) 0.7037(4) 0.039 Uiso 1 calc R .
C154 C -0.2673(5) 0.0934(4) 0.6133(5) 0.0398(15) Uani 1 d . .
H15C H -0.3047(5) 0.0502(4) 0.6562(5) 0.048 Uiso 1 calc R .
C155 C -0.3234(4) 0.0946(4) 0.5230(5) 0.0368(14) Uani 1 d . .
H15D H -0.4002(4) 0.0528(4) 0.5045(5) 0.044 Uiso 1 calc R .
C156 C -0.2698(4) 0.1558(4) 0.4586(4) 0.0283(12) Uani 1 d . .
H15E H -0.3094(4) 0.1550(4) 0.3961(4) 0.034 Uiso 1 calc R .
C16 C -0.1326(3) 0.3832(3) 0.4279(3) 0.0150(10) Uani 1 d . .
C17 C -0.2063(4) 0.4146(4) 0.4964(3) 0.0176(10) Uani 1 d . .
H17A H -0.2350(4) 0.3802(4) 0.5483(3) 0.021 Uiso 1 calc R .
C18 C -0.2271(3) 0.5024(3) 0.4729(3) 0.0153(10) Uani 1 d . .
H18A H -0.2719(3) 0.5417(3) 0.5059(3) 0.018 Uiso 1 calc R .
C19 C -0.1686(3) 0.5243(3) 0.3892(3) 0.0149(10) Uani 1 d . .
C20 C -0.1853(3) 0.5954(3) 0.3290(3) 0.0160(10) Uani 1 d . .
C201 C -0.2655(4) 0.6580(4) 0.3610(3) 0.0187(10) Uani 1 d . .
C202 C -0.3822(4) 0.6095(4) 0.3527(3) 0.0202(10) Uani 1 d . .
H20A H -0.4115(4) 0.5355(4) 0.3285(3) 0.024 Uiso 1 calc R .
C203 C -0.4558(4) 0.6682(4) 0.3794(3) 0.0256(12) Uani 1 d . .
H20B H -0.5354(4) 0.6348(4) 0.3717(3) 0.031 Uiso 1 calc R .
C204 C -0.4137(4) 0.7754(4) 0.4173(4) 0.0299(12) Uani 1 d . .
H20C H -0.4641(4) 0.8157(4) 0.4360(4) 0.036 Uiso 1 calc R .
C205 C -0.2973(4) 0.8240(4) 0.4281(4) 0.0276(12) Uani 1 d . .
H20D H -0.2680(4) 0.8976(4) 0.4545(4) 0.033 Uiso 1 calc R .
C206 C -0.2240(4) 0.7656(4) 0.4003(4) 0.0233(11) Uani 1 d . .
H20E H -0.1445(4) 0.7994(4) 0.4081(4) 0.028 Uiso 1 calc R .
C1S C 0.5218(7) -0.1157(6) 0.1913(6) 0.071(2) Uani 1 d . .
H1SA H 0.4472(7) -0.1695(6) 0.1855(6) 0.085 Uiso 1 calc R .
H1SB H 0.5744(7) -0.1298(6) 0.2417(6) 0.085 Uiso 1 calc R .
Cl1S Cl 0.50582(14) 0.00890(14) 0.23164(14) 0.0651(5) Uani 1 d . .
Cl2S Cl 0.5746(2) -0.1273(2) 0.07564(15) 0.0842(7) Uani 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 0.0181 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'
Cu Cu -1.9646 0.5888 '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'
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
N22 Cu N24 174.14(15) . . ?
N22 Cu N23 89.72(14) . . ?
N24 Cu N23 90.91(14) . . ?
N22 Cu N21 90.68(14) . . ?
N24 Cu N21 89.52(14) . . ?
N23 Cu N21 171.86(14) . . ?
C4 N21 C1 106.2(4) . . ?
C4 N21 Cu 125.9(3) . . ?
C1 N21 Cu 126.4(3) . . ?
C9 N22 C6 105.9(3) . . ?
C9 N22 Cu 127.3(3) . . ?
C6 N22 Cu 125.8(3) . . ?
C11 N23 C14 106.7(3) . . ?
C11 N23 Cu 127.5(3) . . ?
C14 N23 Cu 125.3(3) . . ?
C19 N24 C16 105.8(3) . . ?
C19 N24 Cu 127.3(3) . . ?
C16 N24 Cu 125.5(3) . . ?
N21 C1 C20 123.0(4) . . ?
N21 C1 C2 109.7(4) . . ?
C20 C1 C2 127.3(4) . . ?
C3 C2 C1 106.8(4) . . ?
C3 C2 C21 124.9(4) . . ?
C1 C2 C21 127.5(4) . . ?
C2 C21 C22 112.1(4) . . ?
C2 C3 C4 107.1(4) . . ?
C2 C3 C31 123.8(4) . . ?
C4 C3 C31 128.9(4) . . ?
C3 C31 C32 114.2(4) . . ?
N21 C4 C5 122.5(4) . . ?
N21 C4 C3 109.7(4) . . ?
C5 C4 C3 127.7(4) . . ?
C6 C5 C4 124.0(4) . . ?
C6 C5 C51 114.9(4) . . ?
C4 C5 C51 121.0(4) . . ?
C52 C51 C56 118.6(4) . . ?
C52 C51 C5 121.2(4) . . ?
C56 C51 C5 120.1(4) . . ?
C51 C52 C53 120.5(5) . . ?
C54 C53 C52 120.0(5) . . ?
C55 C54 C53 119.8(5) . . ?
C56 C55 C54 120.3(5) . . ?
C55 C56 C51 120.8(4) . . ?
C5 C6 N22 126.0(4) . . ?
C5 C6 C7 124.8(4) . . ?
N22 C6 C7 109.0(4) . . ?
C8 C7 C6 107.9(4) . . ?
C7 C8 C9 106.9(4) . . ?
N22 C9 C10 124.5(4) . . ?
N22 C9 C8 110.2(4) . . ?
C10 C9 C8 124.9(4) . . ?
C11 C10 C9 123.6(4) . . ?
C11 C10 C101 121.1(4) . . ?
C9 C10 C101 115.3(4) . . ?
C106 C101 C102 118.1(4) . . ?
C106 C101 C10 119.9(4) . . ?
C102 C101 C10 122.0(4) . . ?
C103 C102 C101 120.9(5) . . ?
C102 C103 C104 120.2(5) . . ?
C105 C104 C103 119.4(4) . . ?
C104 C105 C106 120.7(4) . . ?
C105 C106 C101 120.7(4) . . ?
N23 C11 C10 123.1(4) . . ?
N23 C11 C12 109.8(4) . . ?
C10 C11 C12 127.1(4) . . ?
C13 C12 C11 106.8(4) . . ?
C13 C12 C121 124.4(4) . . ?
C11 C12 C121 128.6(4) . . ?
C12 C121 C122 113.6(4) . . ?
C12 C13 C14 106.9(4) . . ?
C12 C13 C131 125.6(4) . . ?
C14 C13 C131 126.7(4) . . ?
C13 C131 C132 110.3(4) . . ?
N23 C14 C15 123.2(4) . . ?
N23 C14 C13 109.2(4) . . ?
C15 C14 C13 126.9(4) . . ?
C14 C15 C16 123.7(4) . . ?
C14 C15 C151 122.1(4) . . ?
C16 C15 C151 114.0(4) . . ?
C152 C151 C156 118.8(4) . . ?
C152 C151 C15 120.1(4) . . ?
C156 C151 C15 121.0(4) . . ?
C153 C152 C151 121.1(5) . . ?
C152 C153 C154 119.7(5) . . ?
C155 C154 C153 119.5(5) . . ?
C154 C155 C156 121.2(5) . . ?
C155 C156 C151 119.7(5) . . ?
N24 C16 C15 125.6(4) . . ?
N24 C16 C17 109.2(4) . . ?
C15 C16 C17 125.0(4) . . ?
C18 C17 C16 107.3(4) . . ?
C17 C18 C19 106.9(4) . . ?
N24 C19 C20 123.5(4) . . ?
N24 C19 C18 110.5(4) . . ?
C20 C19 C18 125.2(4) . . ?
C1 C20 C19 123.7(4) . . ?
C1 C20 C201 119.9(4) . . ?
C19 C20 C201 116.4(4) . . ?
C206 C201 C202 118.7(4) . . ?
C206 C201 C20 120.3(4) . . ?
C202 C201 C20 121.0(4) . . ?
C203 C202 C201 120.6(5) . . ?
C204 C203 C202 120.1(4) . . ?
C203 C204 C205 119.8(5) . . ?
C206 C205 C204 120.1(5) . . ?
C205 C206 C201 120.7(4) . . ?
Cl1S C1S Cl2S 112.2(4) . . ?
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
Cu N22 1.945(3) . ?
Cu N24 1.953(4) . ?
Cu N23 2.017(4) . ?
Cu N21 2.021(4) . ?
N21 C4 1.381(6) . ?
N21 C1 1.382(5) . ?
N22 C9 1.371(5) . ?
N22 C6 1.394(6) . ?
N23 C11 1.376(5) . ?
N23 C14 1.382(5) . ?
N24 C19 1.372(6) . ?
N24 C16 1.384(6) . ?
C1 C20 1.403(6) . ?
C1 C2 1.462(6) . ?
C2 C3 1.358(6) . ?
C2 C21 1.503(6) . ?
C21 C22 1.524(7) . ?
C3 C4 1.459(6) . ?
C3 C31 1.509(6) . ?
C31 C32 1.537(7) . ?
C4 C5 1.400(6) . ?
C5 C6 1.388(6) . ?
C5 C51 1.510(6) . ?
C51 C52 1.380(6) . ?
C51 C56 1.397(6) . ?
C52 C53 1.389(7) . ?
C53 C54 1.384(7) . ?
C54 C55 1.374(7) . ?
C55 C56 1.374(7) . ?
C6 C7 1.434(6) . ?
C7 C8 1.350(6) . ?
C8 C9 1.437(6) . ?
C9 C10 1.417(6) . ?
C10 C11 1.400(6) . ?
C10 C101 1.495(6) . ?
C101 C106 1.393(6) . ?
C101 C102 1.398(6) . ?
C102 C103 1.382(7) . ?
C103 C104 1.388(7) . ?
C104 C105 1.376(7) . ?
C105 C106 1.385(6) . ?
C11 C12 1.458(6) . ?
C12 C13 1.363(6) . ?
C12 C121 1.506(6) . ?
C121 C122 1.521(7) . ?
C13 C14 1.463(6) . ?
C13 C131 1.510(6) . ?
C131 C132 1.532(7) . ?
C14 C15 1.393(6) . ?
C15 C16 1.396(6) . ?
C15 C151 1.495(6) . ?
C151 C152 1.389(6) . ?
C151 C156 1.395(7) . ?
C152 C153 1.386(7) . ?
C153 C154 1.385(8) . ?
C154 C155 1.376(8) . ?
C155 C156 1.386(7) . ?
C16 C17 1.440(6) . ?
C17 C18 1.357(6) . ?
C18 C19 1.426(6) . ?
C19 C20 1.408(6) . ?
C20 C201 1.504(6) . ?
C201 C206 1.391(7) . ?
C201 C202 1.395(6) . ?
C202 C203 1.385(7) . ?
C203 C204 1.382(7) . ?
C204 C205 1.390(7) . ?
C205 C206 1.381(7) . ?
C1S Cl1S 1.739(8) . ?
C1S Cl2S 1.752(8) . ?
