#------------------------------------------------------------------------------
#$Date: 2016-03-23 15:39:19 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179340 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/37/4323732.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_4323732
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        CDCl3/CH3OH
_chemical_formula_structural     'C48 H36 Cu N4'
_chemical_formula_sum            'C48 H36 Cu N4'
_chemical_formula_weight         732.35
_chemical_name_common            Cu(II)DiEt-TPP
_chemical_name_systematic
; 
 (2,3-Diethyl-5,10,15,20-tetraphenylporphyrinato)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                92.68(2)
_cell_angle_beta                 97.72(2)
_cell_angle_gamma                93.52(2)
_cell_formula_units_Z            4
_cell_length_a                   13.658(4)
_cell_length_b                   14.279(4)
_cell_length_c                   18.569(5)
_cell_measurement_reflns_used    34
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      28
_cell_measurement_theta_min      21
_cell_volume                     3576.2(18)
_computing_cell_refinement       'Siemens P3'
_computing_data_collection       'Siemens P3'
_computing_data_reduction        'XDISK, SHELXTL Vers. 5.03 (Sheldrick, 1994)'
_computing_molecular_graphics    'XP, SHELXTL Vers. 5.03 (Sheldrick, 1994)'
_computing_publication_material  'XCIF, SHELXTL Vers. 5.03 (Sheldrick, 1994)'
_computing_structure_refinement  'XL, SHELXTL Vers. 5.03 (Sheldrick, 1994)'
_computing_structure_solution    'XS, SHELXTL Vers. 5.03 (Sheldrick, 1994)'
_diffrn_ambient_temperature      120(2)
_diffrn_measurement_device       'Siemens P4/RA'
_diffrn_measurement_method       '2theta - theta'
_diffrn_radiation_monochromator  none
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0214
_diffrn_reflns_av_sigmaI/netI    0.0608
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            9874
_diffrn_reflns_theta_max         56.44
_diffrn_reflns_theta_min         2.40
_diffrn_standards_decay_%        stable
_diffrn_standards_interval_count 198
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    1.175
_exptl_absorpt_correction_T_max  0.97
_exptl_absorpt_correction_T_min  0.75
_exptl_absorpt_correction_type   'empirical, XABS2'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.360
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    n/d
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             1524
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.452
_refine_diff_density_min         -0.584
_refine_diff_density_rms         0.061
_refine_ls_extinction_coef       n/d
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.021
_refine_ls_goodness_of_fit_obs   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     956
_refine_ls_number_reflns         9456
_refine_ls_number_restraints     48
_refine_ls_restrained_S_all      1.019
_refine_ls_restrained_S_obs      1.053
_refine_ls_R_factor_all          0.0785
_refine_ls_R_factor_obs          0.0528
_refine_ls_shift/esd_max         0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0656P)²+3.4250P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1377
_refine_ls_wR_factor_obs         0.1210
_reflns_number_observed          7057
_reflns_number_total             9456
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic970765g_03.cif
_cod_data_source_block           ms266
_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^)+(0.0656P)^2^+3.4250P] 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^)+(0.0656P)^2^+3.4250P] 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        3576.2(17)
_cod_database_code               4323732
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
Cu1 Cu 0.03750(4) 0.19132(4) 0.49708(3) 0.0253(2) Uani 1 d . .
N21 N 0.1846(2) 0.1756(2) 0.5012(2) 0.0247(8) Uani 1 d . .
N22 N 0.0074(2) 0.0788(2) 0.4315(2) 0.0237(8) Uani 1 d . .
N23 N -0.1063(2) 0.2187(2) 0.4805(2) 0.0263(8) Uani 1 d . .
N24 N 0.0650(2) 0.2998(2) 0.5671(2) 0.0283(8) Uani 1 d . .
C1 C 0.2609(3) 0.2325(3) 0.5410(2) 0.0298(11) Uani 1 d . .
C2 C 0.3537(3) 0.2154(3) 0.5140(2) 0.0297(10) Uani 1 d . .
C2A C 0.4550(3) 0.2680(3) 0.5356(3) 0.0390(12) Uani 1 d . .
H2AA H 0.5067(3) 0.2273(3) 0.5224(3) 0.047 Uiso 1 calc R .
H2AB H 0.4662(3) 0.2801(3) 0.5891(3) 0.047 Uiso 1 calc R .
C2B C 0.4667(4) 0.3616(4) 0.4996(3) 0.0531(15) Uani 1 d . .
H2BA H 0.5331(4) 0.3913(4) 0.5159(3) 0.080 Uiso 1 calc R .
H2BB H 0.4170(4) 0.4032(4) 0.5133(3) 0.080 Uiso 1 calc R .
H2BC H 0.4576(4) 0.3503(4) 0.4466(3) 0.080 Uiso 1 calc R .
C3 C 0.3341(3) 0.1462(3) 0.4605(2) 0.0283(10) Uani 1 d . .
C3A C 0.4093(3) 0.1104(3) 0.4152(2) 0.0326(11) Uani 1 d . .
H3AA H 0.3922(3) 0.0430(3) 0.4015(2) 0.039 Uiso 1 calc R .
H3AB H 0.4753(3) 0.1159(3) 0.4451(2) 0.039 Uiso 1 calc R .
C3B C 0.4153(4) 0.1634(4) 0.3457(3) 0.0533(15) Uani 1 d . .
H3BA H 0.4651(4) 0.1370(4) 0.3188(3) 0.080 Uiso 1 calc R .
H3BB H 0.4338(4) 0.2301(4) 0.3587(3) 0.080 Uiso 1 calc R .
H3BC H 0.3506(4) 0.1571(4) 0.3151(3) 0.080 Uiso 1 calc R .
C4 C 0.2287(3) 0.1186(3) 0.4543(2) 0.0256(10) Uani 1 d . .
C5 C 0.1776(3) 0.0407(3) 0.4150(2) 0.0262(10) Uani 1 d . .
C5A C 0.2296(3) -0.0273(3) 0.3715(2) 0.0261(10) Uani 1 d D .
C5B C 0.2339(3) -0.0151(3) 0.2982(2) 0.0332(11) Uani 1 d D .
H5BA H 0.2056(3) 0.0376(3) 0.2764(2) 0.040 Uiso 1 calc R .
C5C C 0.2787(3) -0.0783(4) 0.2563(3) 0.0429(13) Uani 1 d D .
H5CA H 0.2815(3) -0.0689(4) 0.2063(3) 0.051 Uiso 1 calc R .
C5D C 0.3190(3) -0.1553(3) 0.2883(3) 0.0429(13) Uani 1 d D .
H5DA H 0.3496(3) -0.1991(3) 0.2600(3) 0.051 Uiso 1 calc R .
C5E C 0.3151(3) -0.1691(3) 0.3606(3) 0.0374(12) Uani 1 d D .
H5EA H 0.3432(3) -0.2221(3) 0.3821(3) 0.045 Uiso 1 calc R .
C5F C 0.2702(3) -0.1057(3) 0.4023(2) 0.0309(11) Uani 1 d D .
H5FA H 0.2671(3) -0.1158(3) 0.4522(2) 0.037 Uiso 1 calc R .
C6 C 0.0748(3) 0.0193(3) 0.4095(2) 0.0252(10) Uani 1 d . .
C7 C 0.0227(3) -0.0640(3) 0.3722(2) 0.0277(10) Uani 1 d . .
H7A H 0.0519(3) -0.1171(3) 0.3536(2) 0.033 Uiso 1 calc R .
C8 C -0.0748(3) -0.0524(3) 0.3688(2) 0.0268(10) Uani 1 d . .
H8A H -0.1273(3) -0.0960(3) 0.3476(2) 0.032 Uiso 1 calc R .
C9 C -0.0850(3) 0.0378(3) 0.4032(2) 0.0232(9) Uani 1 d . .
C10 C -0.1736(3) 0.0820(3) 0.4006(2) 0.0261(10) Uani 1 d . .
C10A C -0.2642(3) 0.0367(3) 0.3553(2) 0.0288(10) Uani 1 d D .
C10B C -0.2753(3) 0.0381(3) 0.2795(2) 0.0409(12) Uani 1 d D .
H10A H -0.2230(3) 0.0649(3) 0.2565(2) 0.049 Uiso 1 calc R .
C10C C -0.3613(3) 0.0009(4) 0.2376(3) 0.0450(13) Uani 1 d D .
H10B H -0.3680(3) 0.0027(4) 0.1861(3) 0.054 Uiso 1 calc R .
C10D C -0.4379(3) -0.0391(3) 0.2705(3) 0.0428(13) Uani 1 d D .
H10C H -0.4977(3) -0.0633(3) 0.2418(3) 0.051 Uiso 1 calc R .
C10E C -0.4264(3) -0.0433(3) 0.3454(2) 0.0374(12) Uani 1 d D .
H10D H -0.4773(3) -0.0732(3) 0.3681(2) 0.045 Uiso 1 calc R .
C10F C -0.3411(3) -0.0043(3) 0.3871(2) 0.0353(11) Uani 1 d D .
H10E H -0.3349(3) -0.0057(3) 0.4386(2) 0.042 Uiso 1 calc R .
C11 C -0.1806(3) 0.1711(3) 0.4335(2) 0.0276(10) Uani 1 d . .
C12 C -0.2676(3) 0.2231(3) 0.4262(3) 0.0316(11) Uani 1 d . .
H12A H -0.3285(3) 0.2052(3) 0.3963(3) 0.038 Uiso 1 calc R .
C13 C -0.2472(3) 0.3019(3) 0.4695(3) 0.0329(11) Uani 1 d . .
H13A H -0.2907(3) 0.3503(3) 0.4757(3) 0.040 Uiso 1 calc R .
C14 C -0.1466(3) 0.2991(3) 0.5049(2) 0.0286(10) Uani 1 d . .
C15 C -0.1005(3) 0.3634(3) 0.5584(2) 0.0286(10) Uani 1 d . .
C15A C -0.1567(3) 0.4424(3) 0.5843(2) 0.0308(11) Uani 1 d D .
C15B C -0.2279(3) 0.4267(3) 0.6293(3) 0.0427(13) Uani 1 d D .
H15A H -0.2425(3) 0.3647(3) 0.6432(3) 0.051 Uiso 1 calc R .
C15C C -0.2784(4) 0.5000(3) 0.6547(3) 0.0512(15) Uani 1 d D .
H15B H -0.3270(4) 0.4882(3) 0.6859(3) 0.061 Uiso 1 calc R .
C15D C -0.2580(3) 0.5900(3) 0.6345(3) 0.0462(13) Uani 1 d D .
H15C H -0.2922(3) 0.6405(3) 0.6518(3) 0.055 Uiso 1 calc R .
C15E C -0.1876(4) 0.6065(3) 0.5891(3) 0.0482(14) Uani 1 d D .
H15D H -0.1736(4) 0.6685(3) 0.5751(3) 0.058 Uiso 1 calc R .
C15F C -0.1373(4) 0.5338(3) 0.5638(3) 0.0434(13) Uani 1 d D .
H15E H -0.0893(4) 0.5460(3) 0.5323(3) 0.052 Uiso 1 calc R .
C16 C -0.0019(3) 0.3582(3) 0.5911(2) 0.0306(11) Uani 1 d . .
C17 C 0.0446(3) 0.4164(3) 0.6532(2) 0.0344(11) Uani 1 d . .
H17A H 0.0140(3) 0.4617(3) 0.6802(2) 0.041 Uiso 1 calc R .
C18 C 0.1394(3) 0.3945(3) 0.6659(2) 0.0332(11) Uani 1 d . .
H18A H 0.1879(3) 0.4206(3) 0.7043(2) 0.040 Uiso 1 calc R .
C19 C 0.1542(3) 0.3241(3) 0.6107(2) 0.0287(10) Uani 1 d . .
C20 C 0.2460(3) 0.2951(3) 0.5981(2) 0.0302(10) Uani 1 d . .
C20A C 0.3334(3) 0.3383(3) 0.6492(3) 0.0379(12) Uani 1 d D .
C20B C 0.3653(3) 0.4326(4) 0.6456(3) 0.0525(15) Uani 1 d D .
H20A H 0.3306(3) 0.4706(4) 0.6114(3) 0.063 Uiso 1 calc R .
C20C C 0.4479(4) 0.4708(5) 0.6920(4) 0.075(2) Uani 1 d D .
H20B H 0.4704(4) 0.5346(5) 0.6891(4) 0.090 Uiso 1 calc R .
C20D C 0.4971(4) 0.4162(5) 0.7422(3) 0.079(2) Uani 1 d D .
H20C H 0.5542(4) 0.4420(5) 0.7733(3) 0.094 Uiso 1 calc R .
C20E C 0.4637(4) 0.3237(5) 0.7475(3) 0.064(2) Uani 1 d D .
H20D H 0.4975(4) 0.2866(5) 0.7828(3) 0.076 Uiso 1 calc R .
C20F C 0.3808(3) 0.2844(4) 0.7016(2) 0.0454(13) Uani 1 d D .
H20E H 0.3570(3) 0.2214(4) 0.7062(2) 0.054 Uiso 1 calc R .
Cu2 Cu -0.38236(4) 0.53852(4) 0.11351(3) 0.0249(2) Uani 1 d . .
N25 N -0.2328(2) 0.5448(2) 0.1377(2) 0.0249(8) Uani 1 d . .
N26 N -0.3917(2) 0.4090(2) 0.1465(2) 0.0267(8) Uani 1 d . .
N27 N -0.5303(2) 0.5297(2) 0.0846(2) 0.0246(8) Uani 1 d . .
N28 N -0.3775(2) 0.6719(2) 0.0894(2) 0.0251(8) Uani 1 d . .
C21 C -0.1674(3) 0.6193(3) 0.1281(2) 0.0254(10) Uani 1 d . .
C22 C -0.0665(3) 0.5893(3) 0.1345(2) 0.0266(10) Uani 1 d . .
C22A C 0.0301(3) 0.6433(3) 0.1271(3) 0.0367(12) Uani 1 d . .
H22A H 0.0158(3) 0.6996(3) 0.0994(3) 0.044 Uiso 1 calc R .
H22B H 0.0699(3) 0.6034(3) 0.0990(3) 0.044 Uiso 1 calc R .
C22B C 0.0913(3) 0.6744(4) 0.2015(3) 0.0441(13) Uani 1 d . .
H22C H 0.1529(3) 0.7090(4) 0.1937(3) 0.066 Uiso 1 calc R .
H22D H 0.1070(3) 0.6189(4) 0.2288(3) 0.066 Uiso 1 calc R .
H22E H 0.0529(3) 0.7152(4) 0.2292(3) 0.066 Uiso 1 calc R .
C23 C -0.0721(3) 0.4966(3) 0.1492(2) 0.0284(10) Uani 1 d . .
C23A C 0.0139(3) 0.4341(3) 0.1499(3) 0.0351(11) Uani 1 d . .
H23A H 0.0085(3) 0.3862(3) 0.1863(3) 0.042 Uiso 1 calc R .
H23B H 0.0770(3) 0.4725(3) 0.1643(3) 0.042 Uiso 1 calc R .
C23B C 0.0147(4) 0.3855(4) 0.0753(3) 0.0441(13) Uani 1 d . .
H23C H 0.0708(4) 0.3456(4) 0.0770(3) 0.066 Uiso 1 calc R .
H23D H 0.0210(4) 0.4329(4) 0.0394(3) 0.066 Uiso 1 calc R .
H23E H -0.0473(4) 0.3466(4) 0.0614(3) 0.066 Uiso 1 calc R .
C24 C -0.1749(3) 0.4702(3) 0.1550(2) 0.0257(10) Uani 1 d . .
C25 C -0.2129(3) 0.3862(3) 0.1792(2) 0.0267(10) Uani 1 d . .
C25A C -0.1445(3) 0.3149(3) 0.2101(2) 0.0282(10) Uani 1 d D .
C25B C -0.0987(3) 0.3237(3) 0.2816(2) 0.0365(11) Uani 1 d D .
H25A H -0.1092(3) 0.3761(3) 0.3123(2) 0.044 Uiso 1 calc R .
C25C C -0.0371(3) 0.2552(3) 0.3081(3) 0.0450(13) Uani 1 d D .
H25B H -0.0050(3) 0.2616(3) 0.3569(3) 0.054 Uiso 1 calc R .
C25D C -0.0222(3) 0.1779(4) 0.2638(3) 0.0469(14) Uani 1 d D .
H25C H 0.0200(3) 0.1315(4) 0.2821(3) 0.056 Uiso 1 calc R .
C25E C -0.0686(3) 0.1689(3) 0.1938(3) 0.0444(13) Uani 1 d D .
H25D H -0.0590(3) 0.1158(3) 0.1635(3) 0.053 Uiso 1 calc R .
C25F C -0.1298(3) 0.2368(3) 0.1664(3) 0.0350(11) Uani 1 d D .
H25E H -0.1618(3) 0.2298(3) 0.1176(3) 0.042 Uiso 1 calc R .
C26 C -0.3136(3) 0.3621(3) 0.1798(2) 0.0279(10) Uani 1 d . .
C27 C -0.3515(3) 0.2796(3) 0.2115(3) 0.0343(11) Uani 1 d . .
H27A H -0.3132(3) 0.2361(3) 0.2381(3) 0.041 Uiso 1 calc R .
C28 C -0.4513(3) 0.2751(3) 0.1968(2) 0.0319(11) Uani 1 d . .
H28A H -0.4963(3) 0.2288(3) 0.2115(2) 0.038 Uiso 1 calc R .
C29 C -0.4758(3) 0.3542(3) 0.1543(2) 0.0248(10) Uani 1 d . .
C30 C -0.5714(3) 0.3713(3) 0.1238(2) 0.0254(10) Uani 1 d . .
C30A C -0.6542(3) 0.3020(3) 0.1343(2) 0.0275(10) Uani 1 d D .
C30B C -0.6606(3) 0.2106(3) 0.1048(3) 0.0352(11) Uani 1 d D .
H30A H -0.6130(3) 0.1919(3) 0.0751(3) 0.042 Uiso 1 calc R .
C30C C -0.7349(3) 0.1458(3) 0.1178(3) 0.0393(12) Uani 1 d D .
H30B H -0.7384(3) 0.0836(3) 0.0967(3) 0.047 Uiso 1 calc R .
C30D C -0.8038(3) 0.1717(3) 0.1614(2) 0.0356(11) Uani 1 d D .
H30C H -0.8543(3) 0.1272(3) 0.1711(2) 0.043 Uiso 1 calc R .
C30E C -0.7992(3) 0.2623(3) 0.1908(3) 0.0357(12) Uani 1 d D .
H30D H -0.8472(3) 0.2808(3) 0.2203(3) 0.043 Uiso 1 calc R .
C30F C -0.7246(3) 0.3268(3) 0.1774(2) 0.0338(11) Uani 1 d D .
H30E H -0.7217(3) 0.3892(3) 0.1982(2) 0.041 Uiso 1 calc R .
C31 C -0.5950(3) 0.4518(3) 0.0859(2) 0.0278(10) Uani 1 d . .
C32 C -0.6922(3) 0.4701(3) 0.0516(2) 0.0318(11) Uani 1 d . .
H32A H -0.7492(3) 0.4272(3) 0.0447(2) 0.038 Uiso 1 calc R .
C33 C -0.6875(3) 0.5595(3) 0.0312(2) 0.0285(10) Uani 1 d . .
H33A H -0.7403(3) 0.5913(3) 0.0068(2) 0.034 Uiso 1 calc R .
C34 C -0.5871(3) 0.5979(3) 0.0533(2) 0.0269(10) Uani 1 d . .
C35 C -0.5544(3) 0.6919(3) 0.0508(2) 0.0265(10) Uani 1 d . .
C35A C -0.6297(3) 0.7620(3) 0.0307(2) 0.0282(10) Uani 1 d D .
C35B C -0.7068(3) 0.7718(3) 0.0723(2) 0.0332(11) Uani 1 d D .
H35A H -0.7130(3) 0.7316(3) 0.1110(2) 0.040 Uiso 1 calc R .
C35C C -0.7745(3) 0.8394(3) 0.0578(3) 0.0406(12) Uani 1 d D .
H35B H -0.8270(3) 0.8447(3) 0.0861(3) 0.049 Uiso 1 calc R .
C35D C -0.7656(3) 0.8992(3) 0.0023(3) 0.0419(13) Uani 1 d D .
H35C H -0.8109(3) 0.9465(3) -0.0066(3) 0.050 Uiso 1 calc R .
C35E C -0.6905(3) 0.8899(3) -0.0402(3) 0.0430(13) Uani 1 d D .
H35D H -0.6846(3) 0.9305(3) -0.0787(3) 0.052 Uiso 1 calc R .
C35F C -0.6236(3) 0.8209(3) -0.0264(3) 0.0379(12) Uani 1 d D .
H35E H -0.5731(3) 0.8140(3) -0.0564(3) 0.046 Uiso 1 calc R .
C36 C -0.4567(3) 0.7263(3) 0.0707(2) 0.0276(10) Uani 1 d . .
C37 C -0.4223(3) 0.8241(3) 0.0757(2) 0.0321(11) Uani 1 d . .
H37A H -0.4621(3) 0.8760(3) 0.0681(2) 0.038 Uiso 1 calc R .
C38 C -0.3233(3) 0.8282(3) 0.0931(2) 0.0308(11) Uani 1 d . .
H38A H -0.2800(3) 0.8834(3) 0.0990(2) 0.037 Uiso 1 calc R .
C39 C -0.2950(3) 0.7330(3) 0.1014(2) 0.0288(10) Uani 1 d . .
C40 C -0.1962(3) 0.7102(3) 0.1151(2) 0.0234(10) Uani 1 d . .
C40A C -0.1218(3) 0.7908(3) 0.1134(2) 0.0268(10) Uani 1 d D .
C40B C -0.0998(3) 0.8210(3) 0.0469(2) 0.0300(11) Uani 1 d D .
H40A H -0.1325(3) 0.7902(3) 0.0030(2) 0.036 Uiso 1 calc R .
C40C C -0.0311(3) 0.8950(3) 0.0441(2) 0.0323(11) Uani 1 d D .
H40B H -0.0153(3) 0.9138(3) -0.0016(2) 0.039 Uiso 1 calc R .
C40D C 0.0150(3) 0.9419(3) 0.1078(2) 0.0350(11) Uani 1 d D .
H40C H 0.0621(3) 0.9931(3) 0.1058(2) 0.042 Uiso 1 calc R .
C40E C -0.0076(3) 0.9143(3) 0.1741(3) 0.0357(11) Uani 1 d D .
H40D H 0.0237(3) 0.9467(3) 0.2178(3) 0.043 Uiso 1 calc R .
C40F C -0.0761(3) 0.8389(3) 0.1769(2) 0.0334(11) Uani 1 d D .
H40E H -0.0918(3) 0.8202(3) 0.2227(2) 0.040 Uiso 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 0.0181 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'
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
N24 Cu1 N22 176.77(14) . . ?
N24 Cu1 N23 89.96(14) . . ?
N22 Cu1 N23 89.54(13) . . ?
N24 Cu1 N21 90.36(14) . . ?
N22 Cu1 N21 90.60(13) . . ?
N23 Cu1 N21 171.54(14) . . ?
C4 N21 C1 106.1(3) . . ?
C4 N21 Cu1 126.1(3) . . ?
C1 N21 Cu1 126.6(3) . . ?
C6 N22 C9 105.8(3) . . ?
C6 N22 Cu1 126.4(3) . . ?
C9 N22 Cu1 127.5(3) . . ?
C11 N23 C14 105.6(3) . . ?
C11 N23 Cu1 127.4(3) . . ?
C14 N23 Cu1 126.2(3) . . ?
C16 N24 C19 105.8(4) . . ?
C16 N24 Cu1 127.7(3) . . ?
C19 N24 Cu1 125.9(3) . . ?
N21 C1 C20 122.8(4) . .. ?
N21 C1 C2 109.6(4) . . ?
C20 C1 C2 127.7(4) . . ?
C3 C2 C1 107.4(4) . . ?
C3 C2 C2A 124.1(4) . . ?
C1 C2 C2A 128.3(4) . . ?
C2 C2A C2B 114.0(4) . . ?
C2 C3 C4 107.0(4) . . ?
C2 C3 C3A 124.6(4) . . ?
C4 C3 C3A 128.3(4) . . ?
C3 C3A C3B 113.5(4) . . ?
N21 C4 C5 122.3(4) . . ?
N21 C4 C3 109.7(4) . . ?
C5 C4 C3 127.6(4) . . ?
C4 C5 C6 124.8(4) . . ?
C4 C5 C5A 121.6(4) . . ?
C6 C5 C5A 113.6(4) . . ?
C5B C5A C5F 118.6(4) . . ?
C5B C5A C5 120.2(4) . . ?
C5F C5A C5 121.2(4) . . ?
C5A C5B C5C 121.3(4) . . ?
C5D C5C C5B 119.1(4) . . ?
C5E C5D C5C 120.6(4) . . ?
C5D C5E C5F 120.2(4) . . ?
C5E C5F C5A 120.3(4) . . ?
N22 C6 C5 125.3(4) . . ?
N22 C6 C7 109.5(3) . . ?
C5 C6 C7 124.8(4) . . ?
C8 C7 C6 107.2(4) . . ?
C7 C8 C9 107.4(4) . . ?
N22 C9 C10 125.1(4) . . ?
N22 C9 C8 109.8(3) . . ?
C10 C9 C8 124.7(4) . . ?
C9 C10 C11 123.3(4) . . ?
C9 C10 C10A 118.9(4) . . ?
C11 C10 C10A 117.5(4) . . ?
C10F C10A C10B 118.2(4) . . ?
C10F C10A C10 121.1(4) . . ?
C10B C10A C10 120.6(4) . . ?
C10C C10B C10A 120.8(4) . . ?
C10B C10C C10D 120.2(5) . . ?
C10E C10D C10C 119.5(4) . . ?
C10F C10E C10D 120.1(4) . . ?
C10E C10F C10A 121.2(4) . . ?
N23 C11 C10 124.4(4) . . ?
N23 C11 C12 110.4(4) . . ?
C10 C11 C12 125.2(4) . . ?
C13 C12 C11 107.5(4) . . ?
C12 C13 C14 106.9(4) . . ?
N23 C14 C15 125.4(4) . . ?
N23 C14 C13 109.6(4) . . ?
C15 C14 C13 124.9(4) . . ?
C14 C15 C16 122.9(4) . . ?
C14 C15 C15A 119.5(4) . . ?
C16 C15 C15A 117.6(4) . . ?
C15B C15A C15F 118.5(4) . . ?
C15B C15A C15 120.9(4) . . ?
C15F C15A C15 120.6(4) . . ?
C15A C15B C15C 121.0(5) . . ?
C15D C15C C15B 119.8(5) . . ?
C15E C15D C15C 119.7(5) . . ?
C15D C15E C15F 120.6(5) . . ?
C15E C15F C15A 120.3(4) . . ?
N24 C16 C15 125.4(4) . . ?
N24 C16 C17 110.1(4) . . ?
C15 C16 C17 124.5(4) . . ?
C18 C17 C16 107.1(4) . . ?
C17 C18 C19 107.6(4) . . ?
N24 C19 C20 125.6(4) . . ?
N24 C19 C18 109.3(4) . . ?
C20 C19 C18 124.6(4) . . ?
C19 C20 C1 124.6(4) . . ?
C19 C20 C20A 115.7(4) . . ?
C1 C20 C20A 119.7(4) . . ?
C20F C20A C20B 120.0(5) . . ?
C20F C20A C20 119.4(4) . . ?
C20B C20A C20 120.6(4) . . ?
C20C C20B C20A 119.8(6) . . ?
C20D C20C C20B 120.0(6) . . ?
C20C C20D C20E 120.2(6) . . ?
C20D C20E C20F 120.5(6) . . ?
C20A C20F C20E 119.4(5) . . ?
N28 Cu2 N26 174.47(14) . . ?
N28 Cu2 N27 89.54(13) . . ?
N26 Cu2 N27 89.36(13) . . ?
N28 Cu2 N25 90.75(13) . . ?
N26 Cu2 N25 90.60(14) . . ?
N27 Cu2 N25 177.21(14) . . ?
C21 N25 C24 105.8(3) . . ?
C21 N25 Cu2 126.8(3) . . ?
C24 N25 Cu2 126.6(3) . . ?
C29 N26 C26 105.4(3) . . ?
C29 N26 Cu2 128.0(3) . . ?
C26 N26 Cu2 125.6(3) . . ?
C31 N27 C34 105.5(3) . . ?
C31 N27 Cu2 127.2(3) . . ?
C34 N27 Cu2 127.1(3) . . ?
C39 N28 C36 106.0(3) . . ?
C39 N28 Cu2 125.4(3) . . ?
C36 N28 Cu2 127.6(3) . . ?
N25 C21 C40 123.6(4) . . ?
N25 C21 C22 110.2(4) . . ?
C40 C21 C22 126.2(4) . . ?
C23 C22 C21 106.6(4) . . ?
C23 C22 C22A 122.8(4) . . ?
C21 C22 C22A 130.6(4) . . ?
C22 C22A C22B 112.8(4) . . ?
C22 C23 C24 107.1(4) . . ?
C22 C23 C23A 124.0(4) . . ?
C24 C23 C23A 128.5(4) . . ?
C23 C23A C23B 110.9(4) . . ?
N25 C24 C25 122.8(4) . . ?
N25 C24 C23 110.0(4) . . ?
C25 C24 C23 127.0(4) . . ?
C26 C25 C24 124.7(4) . . ?
C26 C25 C25A 114.7(4) . . ?
C24 C25 C25A 120.6(4) . . ?
C25B C25A C25F 119.4(4) . . ?
C25B C25A C25 121.7(4) . . ?
C25F C25A C25 118.9(4) . . ?
C25A C25B C25C 119.7(5) . . ?
C25D C25C C25B 120.5(5) . . ?
C25E C25D C25C 119.6(5) . . ?
C25D C25E C25F 120.6(5) . . ?
C25A C25F C25E 120.3(5) . . ?
N26 C26 C25 126.1(4) . . ?
N26 C26 C27 109.5(4) . . ?
C25 C26 C27 124.2(4) . . ?
C28 C27 C26 107.9(4) . . ?
C27 C28 C29 106.4(4) . . ?
N26 C29 C30 124.9(4) . . ?
N26 C29 C28 110.7(4) . . ?
C30 C29 C28 124.4(4) . . ?
C29 C30 C31 123.7(4) . . ?
C29 C30 C30A 118.1(4) . . ?
C31 C30 C30A 118.1(4) . . ?
C30B C30A C30F 117.9(4) . . ?
C30B C30A C30 121.9(4) . . ?
C30F C30A C30 120.1(4) . . ?
C30C C30B C30A 121.4(4) . . ?
C30D C30C C30B 119.9(4) . . ?
C30E C30D C30C 119.7(4) . . ?
C30D C30E C30F 120.0(4) . . ?
C30A C30F C30E 121.1(4) . . ?
N27 C31 C30 124.1(4) . . ?
N27 C31 C32 110.2(4) . . ?
C30 C31 C32 125.2(4) . . ?
C33 C32 C31 107.2(4) . . ?
C32 C33 C34 107.1(4) . . ?
N27 C34 C35 124.6(4) . . ?
N27 C34 C33 109.9(4) . . ?
C35 C34 C33 125.2(4) . . ?
C36 C35 C34 123.9(4) . . ?
C36 C35 C35A 117.4(4) . . ?
C34 C35 C35A 118.6(4) . . ?
C35F C35A C35B 118.1(4) . . ?
C35F C35A C35 122.4(4) . . ?
C35B C35A C35 119.4(4) . . ?
C35C C35B C35A 120.9(4) . . ?
C35D C35C C35B 120.2(4) . . ?
C35C C35D C35E 119.9(4) . . ?
C35D C35E C35F 119.8(5) . . ?
C35E C35F C35A 121.0(4) . . ?
N28 C36 C35 125.2(4) . . ?
N28 C36 C37 109.6(4) . . ?
C35 C36 C37 125.2(4) . . ?
C38 C37 C36 107.1(4) . . ?
C37 C38 C39 107.4(4) . . ?
N28 C39 C40 127.1(4) . . ?
N28 C39 C38 109.8(4) . . ?
C40 C39 C38 123.0(4) . . ?
C39 C40 C21 123.8(4) . . ?
C39 C40 C40A 114.6(4) . . ?
C21 C40 C40A 121.6(4) . . ?
C40B C40A C40F 118.8(4) . . ?
C40B C40A C40 119.7(4) . . ?
C40F C40A C40 121.5(4) . . ?
C40C C40B C40A 120.7(4) . . ?
C40B C40C C40D 120.0(4) . . ?
C40E C40D C40C 120.0(4) . . ?
C40D C40E C40F 119.9(4) . . ?
C40E C40F C40A 120.5(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
Cu1 N24 1.960(4) . ?
Cu1 N22 1.959(3) . ?
Cu1 N23 2.012(3) . ?
Cu1 N21 2.027(3) . ?
N21 C4 1.386(5) . ?
N21 C1 1.388(5) . ?
N22 C6 1.378(5) . ?
N22 C9 1.383(5) . ?
N23 C11 1.369(5) . ?
N23 C14 1.386(5) . ?
N24 C16 1.377(5) . ?
N24 C19 1.384(5) . ?
C1 C20 1.397(6) . ?
C1 C2 1.454(6) . ?
C2 C3 1.355(6) . ?
C2 C2A 1.528(6) . ?
C2A C2B 1.531(7) . ?
C3 C4 1.457(6) . ?
C3 C3A 1.511(6) . ?
C3A C3B 1.535(7) . ?
C4 C5 1.396(6) . ?
C5 C6 1.408(6) . ?
C5 C5A 1.505(6) . ?
C5A C5B 1.387(5) . ?
C5A C5F 1.393(5) . ?
C5B C5C 1.388(5) . ?
C5C C5D 1.383(6) . ?
C5D C5E 1.373(6) . ?
C5E C5F 1.389(5) . ?
C6 C7 1.445(6) . ?
C7 C8 1.345(6) . ?
C8 C9 1.434(6) . ?
C9 C10 1.395(6) . ?
C10 C11 1.399(6) . ?
C10 C10A 1.493(6) . ?
C10A C10F 1.385(5) . ?
C10A C10B 1.396(5) . ?
C10B C10C 1.381(5) . ?
C10C C10D 1.387(6) . ?
C10D C10E 1.383(6) . ?
C10E C10F 1.381(5) . ?
C11 C12 1.434(6) . ?
C12 C13 1.344(6) . ?
C13 C14 1.445(6) . ?
C14 C15 1.380(6) . ?
C15 C16 1.408(6) . ?
C15 C15A 1.499(6) . ?
C15A C15B 1.381(5) . ?
C15A C15F 1.396(5) . ?
C15B C15C 1.386(6) . ?
C15C C15D 1.379(6) . ?
C15D C15E 1.376(6) . ?
C15E C15F 1.378(6) . ?
C16 C17 1.441(6) . ?
C17 C18 1.342(6) . ?
C18 C19 1.445(6) . ?
C19 C20 1.391(6) . ?
C20 C20A 1.502(6) . ?
C20A C20F 1.385(6) . ?
C20A C20B 1.398(6) . ?
C20B C20C 1.391(6) . ?
C20C C20D 1.375(7) . ?
C20D C20E 1.383(7) . ?
C20E C20F 1.393(6) . ?
Cu2 N28 1.976(3) . ?
Cu2 N26 1.977(3) . ?
Cu2 N27 2.014(3) . ?
Cu2 N25 2.027(3) . ?
N25 C21 1.380(5) . ?
N25 C24 1.389(5) . ?
N26 C29 1.378(5) . ?
N26 C26 1.385(5) . ?
N27 C31 1.381(5) . ?
N27 C34 1.383(5) . ?
N28 C39 1.369(5) . ?
N28 C36 1.387(5) . ?
C21 C40 1.402(6) . ?
C21 C22 1.460(6) . ?
C22 C23 1.363(6) . ?
C22 C22A 1.512(6) . ?
C22A C22B 1.547(6) . ?
C23 C24 1.451(6) . ?
C23 C23A 1.518(6) . ?
C23A C23B 1.523(7) . ?
C24 C25 1.396(6) . ?
C25 C26 1.398(6) . ?
C25 C25A 1.505(6) . ?
C25A C25B 1.385(5) . ?
C25A C25F 1.389(5) . ?
C25B C25C 1.393(6) . ?
C25C C25D 1.387(6) . ?
C25D C25E 1.364(6) . ?
C25E C25F 1.388(5) . ?
C26 C27 1.440(6) . ?
C27 C28 1.350(6) . ?
C28 C29 1.439(6) . ?
C29 C30 1.392(6) . ?
C30 C31 1.408(6) . ?
C30 C30A 1.496(6) . ?
C30A C30B 1.384(5) . ?
C30A C30F 1.383(5) . ?
C30B C30C 1.383(5) . ?
C30C C30D 1.377(5) . ?
C30D C30E 1.375(5) . ?
C30E C30F 1.387(5) . ?
C31 C32 1.438(6) . ?
C32 C33 1.350(6) . ?
C33 C34 1.443(6) . ?
C34 C35 1.394(6) . ?
C35 C36 1.389(6) . ?
C35 C35A 1.502(6) . ?
C35A C35F 1.392(5) . ?
C35A C35B 1.397(5) . ?
C35B C35C 1.388(5) . ?
C35C C35D 1.381(6) . ?
C35D C35E 1.384(6) . ?
C35E C35F 1.394(5) . ?
C36 C37 1.441(6) . ?
C37 C38 1.344(6) . ?
C38 C39 1.444(6) . ?
C39 C40 1.401(6) . ?
C40 C40A 1.492(6) . ?
C40A C40B 1.390(5) . ?
C40A C40F 1.388(5) . ?
C40B C40C 1.377(5) . ?
C40C C40D 1.386(5) . ?
C40D C40E 1.377(6) . ?
C40E C40F 1.390(5) . ?
