#------------------------------------------------------------------------------
#$Date: 2025-08-21 13:25:49 +0300 (Thu, 21 Aug 2025) $
#$Revision: 301846 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/00/49/7004941.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_7004941
loop_
_publ_author_name
'Bröring, Martin'
'Prikhodovski, Serguei'
'Brandt, Carsten D.'
'Tejero, Esther Cónsul'
'Köhler, Silke'
_publ_section_title
;
 Monomeric and polymeric copper and zinc tripyrrins.
;
_journal_issue                   2
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              200
_journal_page_last               208
_journal_paper_doi               10.1039/b613800d
_journal_year                    2007
_chemical_formula_sum            'C30 H34 Cu N6'
_chemical_formula_weight         542.17
_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     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                94.9580(10)
_cell_angle_beta                 96.6490(10)
_cell_angle_gamma                96.0560(10)
_cell_formula_units_Z            4
_cell_length_a                   9.8897(8)
_cell_length_b                   11.6757(10)
_cell_length_c                   24.055(2)
_cell_measurement_reflns_used    6556
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      53.875
_cell_measurement_theta_min      4.709
_cell_volume                     2729.8(4)
_computing_cell_refinement       'SAINT-NT V6.0'
_computing_data_collection       'SMART-NT V5.6'
_computing_data_reduction        'SAINT-NT V6.0'
_computing_molecular_graphics    'Mercury 1.4.1'
_computing_publication_material  'XSHELL in SHELXTL-97'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Brucker Smart Apex with D8-Goniometer'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0339
_diffrn_reflns_av_sigmaI/netI    0.0248
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            47740
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         0.86
_exptl_absorpt_coefficient_mu    0.830
_exptl_absorpt_correction_T_max  0.936
_exptl_absorpt_correction_T_min  0.807
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS2.0 (Sheldrick 2000)'
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.319
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1140
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.508
_refine_diff_density_min         -0.234
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     683
_refine_ls_number_reflns         9952
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0470
_refine_ls_R_factor_gt           0.0410
_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)+(0.0588P)²+1.4716P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1028
_refine_ls_wR_factor_ref         0.1064
_reflns_number_gt                8723
_reflns_number_total             9952
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b613800d.txt
_cod_data_source_block           sp6ec
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7004941
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_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
C1 C 0.8523(3) 1.0335(2) 0.10431(10) 0.0407(6) Uani 1 1 d . . .
H1A H 0.7865 0.9686 0.1107 0.061 Uiso 1 1 calc R . .
H1B H 0.9364 1.0042 0.0942 0.061 Uiso 1 1 calc R . .
H1C H 0.8124 1.0743 0.0736 0.061 Uiso 1 1 calc R . .
C2 C 0.8848(2) 1.1145(2) 0.15644(9) 0.0284(5) Uani 1 1 d . . .
C3 C 0.9809(2) 1.2182(2) 0.16332(10) 0.0275(5) Uani 1 1 d . . .
C4 C 0.9837(2) 1.26465(19) 0.21756(10) 0.0264(5) Uani 1 1 d . . .
C5 C 0.8898(2) 1.18982(19) 0.24379(9) 0.0240(5) Uani 1 1 d . . .
C6 C 0.8637(2) 1.20090(19) 0.29855(9) 0.0247(5) Uani 1 1 d . . .
H6 H 0.9083 1.2678 0.3213 0.030 Uiso 1 1 calc R . .
C7 C 0.7777(2) 1.12371(19) 0.32493(9) 0.0238(5) Uani 1 1 d . . .
C8 C 0.7555(2) 1.13257(19) 0.38270(9) 0.0244(5) Uani 1 1 d . . .
C9 C 0.6624(2) 1.03902(19) 0.38901(9) 0.0249(5) Uani 1 1 d . . .
C10 C 0.6305(2) 0.97483(19) 0.33500(9) 0.0233(5) Uani 1 1 d . . .
C11 C 0.5385(2) 0.87183(19) 0.32039(9) 0.0240(5) Uani 1 1 d . . .
H11 H 0.4870 0.8460 0.3488 0.029 Uiso 1 1 calc R . .
C12 C 0.5165(2) 0.80600(19) 0.26964(9) 0.0235(5) Uani 1 1 d . . .
C13 C 0.4281(2) 0.69784(19) 0.25433(9) 0.0257(5) Uani 1 1 d . . .
C14 C 0.4518(2) 0.65720(19) 0.20209(9) 0.0253(5) Uani 1 1 d . . .
C15 C 0.5501(2) 0.74252(19) 0.18416(9) 0.0241(5) Uani 1 1 d . . .
C16 C 0.6047(2) 0.7350(2) 0.12907(9) 0.0299(5) Uani 1 1 d . . .
H16A H 0.5346 0.7519 0.0996 0.045 Uiso 1 1 calc R . .
H16B H 0.6291 0.6568 0.1204 0.045 Uiso 1 1 calc R . .
H16C H 0.6863 0.7913 0.1309 0.045 Uiso 1 1 calc R . .
C17 C 1.0593(3) 1.2636(2) 0.11845(11) 0.0361(6) Uani 1 1 d . . .
H17A H 1.0619 1.3489 0.1213 0.043 Uiso 1 1 calc R . .
H17B H 1.0098 1.2324 0.0812 0.043 Uiso 1 1 calc R . .
C18 C 1.2049(3) 1.2327(3) 0.12193(13) 0.0513(8) Uani 1 1 d . . .
H18A H 1.2548 1.2631 0.1587 0.077 Uiso 1 1 calc R . .
H18B H 1.2506 1.2667 0.0922 0.077 Uiso 1 1 calc R . .
H18C H 1.2033 1.1483 0.1171 0.077 Uiso 1 1 calc R . .
C19 C 1.0683(3) 1.3728(2) 0.24580(11) 0.0346(6) Uani 1 1 d . . .
H19A H 1.1587 1.3542 0.2611 0.052 Uiso 1 1 calc R . .
H19B H 1.0223 1.4055 0.2764 0.052 Uiso 1 1 calc R . .
H19C H 1.0791 1.4293 0.2183 0.052 Uiso 1 1 calc R . .
C20 C 0.8267(3) 1.2236(2) 0.42789(10) 0.0325(5) Uani 1 1 d . . .
H20A H 0.7639 1.2380 0.4563 0.039 Uiso 1 1 calc R . .
H20B H 0.8472 1.2967 0.4109 0.039 Uiso 1 1 calc R . .
C21 C 0.9586(3) 1.1900(3) 0.45706(14) 0.0629(9) Uani 1 1 d . . .
H21A H 0.9389 1.1186 0.4747 0.094 Uiso 1 1 calc R . .
H21B H 1.0000 1.2521 0.4859 0.094 Uiso 1 1 calc R . .
H21C H 1.0223 1.1774 0.4294 0.094 Uiso 1 1 calc R . .
C22 C 0.6086(2) 1.0060(2) 0.44203(9) 0.0278(5) Uani 1 1 d . . .
H22A H 0.5106 0.9750 0.4330 0.033 Uiso 1 1 calc R . .
H22B H 0.6145 1.0763 0.4687 0.033 Uiso 1 1 calc R . .
C23 C 0.6858(3) 0.9159(3) 0.47063(11) 0.0421(6) Uani 1 1 d . . .
H23A H 0.6800 0.8457 0.4446 0.063 Uiso 1 1 calc R . .
H23B H 0.6447 0.8971 0.5044 0.063 Uiso 1 1 calc R . .
H23C H 0.7821 0.9471 0.4813 0.063 Uiso 1 1 calc R . .
C24 C 0.3278(3) 0.6454(2) 0.28990(10) 0.0330(5) Uani 1 1 d . . .
H24A H 0.2387 0.6735 0.2808 0.050 Uiso 1 1 calc R . .
H24B H 0.3613 0.6677 0.3297 0.050 Uiso 1 1 calc R . .
H24C H 0.3180 0.5609 0.2824 0.050 Uiso 1 1 calc R . .
C25 C 0.3912(2) 0.54709(19) 0.16723(10) 0.0289(5) Uani 1 1 d . . .
H25A H 0.3552 0.4914 0.1922 0.035 Uiso 1 1 calc R . .
H25B H 0.4645 0.5128 0.1491 0.035 Uiso 1 1 calc R . .
C26 C 0.2765(3) 0.5645(2) 0.12213(12) 0.0456(7) Uani 1 1 d . . .
H26A H 0.2003 0.5924 0.1399 0.068 Uiso 1 1 calc R . .
H26B H 0.2447 0.4908 0.0994 0.068 Uiso 1 1 calc R . .
H26C H 0.3105 0.6216 0.0979 0.068 Uiso 1 1 calc R . .
C27 C 0.4646(2) 0.9915(2) 0.11130(9) 0.0275(5) Uani 1 1 d . . .
C28 C 0.3618(2) 0.9790(2) 0.06616(9) 0.0290(5) Uani 1 1 d . . .
C29 C 0.3634(3) 1.0592(2) 0.02526(10) 0.0342(6) Uani 1 1 d . . .
C30 C 0.2591(3) 0.8834(2) 0.05879(10) 0.0358(6) Uani 1 1 d . . .
C31 C 0.9328(2) 0.8552(2) 0.36858(10) 0.0305(5) Uani 1 1 d . . .
H31A H 0.8569 0.7954 0.3709 0.046 Uiso 1 1 calc R . .
H31B H 0.9030 0.9318 0.3759 0.046 Uiso 1 1 calc R . .
H31C H 1.0101 0.8461 0.3966 0.046 Uiso 1 1 calc R . .
C32 C 0.9763(2) 0.8433(2) 0.31128(9) 0.0255(5) Uani 1 1 d . . .
C33 C 1.0680(2) 0.9281(2) 0.28968(9) 0.0262(5) Uani 1 1 d . . .
C34 C 1.0822(2) 0.8854(2) 0.23657(10) 0.0280(5) Uani 1 1 d . . .
C35 C 0.9964(2) 0.7754(2) 0.22480(9) 0.0268(5) Uani 1 1 d . . .
C36 C 0.9737(2) 0.7047(2) 0.17558(9) 0.0265(5) Uani 1 1 d . . .
H36 H 1.0214 0.7291 0.1458 0.032 Uiso 1 1 calc R . .
C37 C 0.8861(2) 0.5985(2) 0.16409(9) 0.0246(5) Uani 1 1 d . . .
C38 C 0.8580(2) 0.5269(2) 0.11209(9) 0.0264(5) Uani 1 1 d . . .
C39 C 0.7676(2) 0.4331(2) 0.12096(9) 0.0265(5) Uani 1 1 d . . .
C40 C 0.7423(2) 0.45008(19) 0.17810(9) 0.0247(5) Uani 1 1 d . . .
C41 C 0.6553(2) 0.3770(2) 0.20655(9) 0.0267(5) Uani 1 1 d . . .
H41 H 0.6162 0.3052 0.1865 0.032 Uiso 1 1 calc R . .
C42 C 0.6218(2) 0.39898(19) 0.25970(9) 0.0253(5) Uani 1 1 d . . .
C43 C 0.5206(2) 0.3332(2) 0.28676(10) 0.0284(5) Uani 1 1 d . . .
C44 C 0.5075(2) 0.3976(2) 0.33588(10) 0.0309(5) Uani 1 1 d . . .
C45 C 0.6051(2) 0.5002(2) 0.33943(9) 0.0279(5) Uani 1 1 d . . .
C46 C 0.6278(3) 0.5968(2) 0.38520(10) 0.0331(5) Uani 1 1 d . . .
H46A H 0.7024 0.5830 0.4135 0.050 Uiso 1 1 calc R . .
H46B H 0.5437 0.6013 0.4028 0.050 Uiso 1 1 calc R . .
H46C H 0.6522 0.6698 0.3695 0.050 Uiso 1 1 calc R . .
C47 C 1.1333(2) 1.0393(2) 0.32223(10) 0.0296(5) Uani 1 1 d . . .
H47A H 1.0656 1.0717 0.3445 0.035 Uiso 1 1 calc R . .
H47B H 1.1579 1.0954 0.2954 0.035 Uiso 1 1 calc R . .
C48 C 1.2609(3) 1.0258(2) 0.36166(12) 0.0425(6) Uani 1 1 d . . .
H48A H 1.2369 0.9729 0.3894 0.064 Uiso 1 1 calc R . .
H48B H 1.2993 1.1015 0.3811 0.064 Uiso 1 1 calc R . .
H48C H 1.3289 0.9944 0.3399 0.064 Uiso 1 1 calc R . .
C49 C 1.1712(3) 0.9384(2) 0.19700(11) 0.0407(6) Uani 1 1 d . . .
H49A H 1.1875 1.0224 0.2066 0.061 Uiso 1 1 calc R . .
H49B H 1.1253 0.9215 0.1584 0.061 Uiso 1 1 calc R . .
H49C H 1.2589 0.9061 0.2001 0.061 Uiso 1 1 calc R . .
C50 C 0.9126(2) 0.5520(2) 0.05800(9) 0.0305(5) Uani 1 1 d . . .
H50A H 0.9032 0.4791 0.0329 0.037 Uiso 1 1 calc R . .
H50B H 1.0115 0.5800 0.0664 0.037 Uiso 1 1 calc R . .
C51 C 0.8407(3) 0.6410(2) 0.02727(10) 0.0392(6) Uani 1 1 d . . .
H51A H 0.7434 0.6125 0.0172 0.059 Uiso 1 1 calc R . .
H51B H 0.8824 0.6543 -0.0070 0.059 Uiso 1 1 calc R . .
H51C H 0.8499 0.7138 0.0517 0.059 Uiso 1 1 calc R . .
C52 C 0.7022(3) 0.3359(2) 0.07838(10) 0.0349(6) Uani 1 1 d . . .
H52A H 0.6727 0.2685 0.0982 0.042 Uiso 1 1 calc R . .
H52B H 0.7710 0.3126 0.0542 0.042 Uiso 1 1 calc R . .
C53 C 0.5788(3) 0.3682(3) 0.04146(13) 0.0549(8) Uani 1 1 d . . .
H53A H 0.5098 0.3907 0.0651 0.082 Uiso 1 1 calc R . .
H53B H 0.5393 0.3015 0.0148 0.082 Uiso 1 1 calc R . .
H53C H 0.6079 0.4331 0.0207 0.082 Uiso 1 1 calc R . .
C54 C 0.4454(3) 0.2175(2) 0.26434(11) 0.0355(6) Uani 1 1 d . . .
H54A H 0.4710 0.1596 0.2895 0.053 Uiso 1 1 calc R . .
H54B H 0.4694 0.1957 0.2268 0.053 Uiso 1 1 calc R . .
H54C H 0.3464 0.2215 0.2620 0.053 Uiso 1 1 calc R . .
C55 C 0.4097(3) 0.3732(2) 0.37820(11) 0.0387(6) Uani 1 1 d . . .
H55A H 0.3352 0.3130 0.3608 0.046 Uiso 1 1 calc R . .
H55B H 0.3677 0.4444 0.3880 0.046 Uiso 1 1 calc R . .
C56 C 0.4780(3) 0.3330(3) 0.43167(12) 0.0493(7) Uani 1 1 d . . .
H56A H 0.5174 0.2612 0.4225 0.074 Uiso 1 1 calc R . .
H56B H 0.4098 0.3191 0.4576 0.074 Uiso 1 1 calc R . .
H56C H 0.5509 0.3927 0.4495 0.074 Uiso 1 1 calc R . .
C57 C 1.0371(2) 0.58796(19) 0.38826(9) 0.0272(5) Uani 1 1 d . . .
C58 C 1.1488(2) 0.5961(2) 0.42993(10) 0.0301(5) Uani 1 1 d . . .
C59 C 1.2542(3) 0.6887(2) 0.43182(9) 0.0319(5) Uani 1 1 d . . .
C60 C 1.1569(3) 0.5155(3) 0.46980(12) 0.0459(7) Uani 1 1 d . . .
Cu1 Cu 0.68104(3) 0.98359(2) 0.216590(10) 0.02267(9) Uani 1 1 d . . .
Cu2 Cu 0.82985(3) 0.60567(2) 0.282315(10) 0.02274(9) Uani 1 1 d . . .
N1 N 0.83037(19) 1.09821(16) 0.20365(8) 0.0260(4) Uani 1 1 d . . .
N2 N 0.70188(18) 1.02673(16) 0.29666(7) 0.0233(4) Uani 1 1 d . . .
N3 N 0.58766(19) 0.83056(16) 0.22379(7) 0.0240(4) Uani 1 1 d . . .
N4 N 0.5495(2) 1.00282(18) 0.14923(8) 0.0330(5) Uani 1 1 d . . .
N5 N 0.3634(3) 1.1239(2) -0.00800(10) 0.0518(6) Uani 1 1 d . . .
N6 N 0.1733(3) 0.8071(2) 0.05281(11) 0.0578(7) Uani 1 1 d . . .
N7 N 0.93428(19) 0.75294(16) 0.27325(7) 0.0253(4) Uani 1 1 d . . .
N8 N 0.81441(18) 0.55116(16) 0.20354(7) 0.0232(4) Uani 1 1 d . . .
N9 N 0.67232(19) 0.50047(16) 0.29488(8) 0.0252(4) Uani 1 1 d . . .
N10 N 0.9473(2) 0.58538(18) 0.35314(8) 0.0327(5) Uani 1 1 d . . .
N11 N 1.3397(2) 0.7642(2) 0.43298(9) 0.0469(6) Uani 1 1 d . . .
N12 N 1.1648(3) 0.4500(3) 0.50268(13) 0.0813(11) Uani 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Cu Cu 0.3201 1.2651 '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'
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'
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
N1 C2 C3 111.3(2) . . ?
N1 C2 C1 123.6(2) . . ?
C3 C2 C1 125.1(2) . . ?
C4 C3 C2 106.3(2) . . ?
C4 C3 C17 128.2(2) . . ?
C2 C3 C17 125.5(2) . . ?
C3 C4 C5 107.3(2) . . ?
C3 C4 C19 127.2(2) . . ?
C5 C4 C19 125.4(2) . . ?
C6 C5 N1 124.3(2) . . ?
C6 C5 C4 127.4(2) . . ?
N1 C5 C4 108.26(19) . . ?
C5 C6 C7 127.2(2) . . ?
N2 C7 C6 122.9(2) . . ?
N2 C7 C8 110.04(19) . . ?
C6 C7 C8 127.1(2) . . ?
C9 C8 C7 106.66(19) . . ?
C9 C8 C20 127.4(2) . . ?
C7 C8 C20 125.8(2) . . ?
C8 C9 C10 106.39(19) . . ?
C8 C9 C22 127.9(2) . . ?
C10 C9 C22 125.6(2) . . ?
N2 C10 C11 122.49(19) . . ?
N2 C10 C9 110.33(19) . . ?
C11 C10 C9 127.2(2) . . ?
C12 C11 C10 126.8(2) . . ?
C11 C12 N3 123.55(19) . . ?
C11 C12 C13 127.9(2) . . ?
N3 C12 C13 108.36(18) . . ?
C14 C13 C12 106.94(19) . . ?
C14 C13 C24 127.9(2) . . ?
C12 C13 C24 125.2(2) . . ?
C13 C14 C15 106.71(19) . . ?
C13 C14 C25 129.1(2) . . ?
C15 C14 C25 124.2(2) . . ?
N3 C15 C14 111.22(19) . . ?
N3 C15 C16 123.3(2) . . ?
C14 C15 C16 125.5(2) . . ?
C3 C17 C18 113.8(2) . . ?
C8 C20 C21 113.2(2) . . ?
C9 C22 C23 113.56(19) . . ?
C14 C25 C26 113.1(2) . . ?
N4 C27 C28 179.2(3) . . ?
C27 C28 C30 120.7(2) . . ?
C27 C28 C29 119.9(2) . . ?
C30 C28 C29 119.4(2) . . ?
N5 C29 C28 179.3(3) . . ?
N6 C30 C28 178.6(3) . . ?
N7 C32 C33 111.35(19) . . ?
N7 C32 C31 124.1(2) . . ?
C33 C32 C31 124.5(2) . . ?
C34 C33 C32 106.6(2) . . ?
C34 C33 C47 129.0(2) . . ?
C32 C33 C47 124.4(2) . . ?
C33 C34 C35 107.2(2) . . ?
C33 C34 C49 127.6(2) . . ?
C35 C34 C49 125.2(2) . . ?
C36 C35 N7 124.2(2) . . ?
C36 C35 C34 127.6(2) . . ?
N7 C35 C34 108.19(19) . . ?
C35 C36 C37 127.0(2) . . ?
N8 C37 C36 122.8(2) . . ?
N8 C37 C38 110.1(2) . . ?
C36 C37 C38 127.1(2) . . ?
C39 C38 C37 106.49(19) . . ?
C39 C38 C50 127.4(2) . . ?
C37 C38 C50 126.0(2) . . ?
C38 C39 C40 106.58(19) . . ?
C38 C39 C52 127.1(2) . . ?
C40 C39 C52 126.2(2) . . ?
N8 C40 C41 122.7(2) . . ?
N8 C40 C39 110.0(2) . . ?
C41 C40 C39 127.3(2) . . ?
C42 C41 C40 126.9(2) . . ?
C41 C42 N9 123.4(2) . . ?
C41 C42 C43 127.8(2) . . ?
N9 C42 C43 108.48(19) . . ?
C44 C43 C42 106.8(2) . . ?
C44 C43 C54 127.5(2) . . ?
C42 C43 C54 125.7(2) . . ?
C43 C44 C45 106.3(2) . . ?
C43 C44 C55 128.9(2) . . ?
C45 C44 C55 124.8(2) . . ?
N9 C45 C44 111.2(2) . . ?
N9 C45 C46 122.5(2) . . ?
C44 C45 C46 126.2(2) . . ?
C33 C47 C48 113.6(2) . . ?
C38 C50 C51 113.8(2) . . ?
C39 C52 C53 112.8(2) . . ?
C44 C55 C56 113.2(2) . . ?
N10 C57 C58 177.2(3) . . ?
C57 C58 C60 121.2(2) . . ?
C57 C58 C59 118.6(2) . . ?
C60 C58 C59 120.2(2) . . ?
N11 C59 C58 179.5(3) . . ?
N12 C60 C58 179.3(3) . . ?
N2 Cu1 N3 92.69(8) . . ?
N2 Cu1 N1 93.95(8) . . ?
N3 Cu1 N1 157.43(8) . . ?
N2 Cu1 N4 137.56(8) . . ?
N3 Cu1 N4 91.54(8) . . ?
N1 Cu1 N4 97.98(8) . . ?
N8 Cu2 N9 93.02(8) . . ?
N8 Cu2 N7 93.80(8) . . ?
N9 Cu2 N7 157.46(8) . . ?
N8 Cu2 N10 137.58(8) . . ?
N9 Cu2 N10 96.49(8) . . ?
N7 Cu2 N10 92.88(8) . . ?
C2 N1 C5 106.84(18) . . ?
C2 N1 Cu1 129.22(16) . . ?
C5 N1 Cu1 123.57(15) . . ?
C10 N2 C7 106.58(18) . . ?
C10 N2 Cu1 126.54(15) . . ?
C7 N2 Cu1 126.40(15) . . ?
C15 N3 C12 106.70(18) . . ?
C15 N3 Cu1 128.46(15) . . ?
C12 N3 Cu1 123.00(14) . . ?
C27 N4 Cu1 166.49(19) . . ?
C32 N7 C35 106.65(19) . . ?
C32 N7 Cu2 129.02(15) . . ?
C35 N7 Cu2 123.80(15) . . ?
C37 N8 C40 106.86(18) . . ?
C37 N8 Cu2 126.53(15) . . ?
C40 N8 Cu2 126.17(15) . . ?
C45 N9 C42 107.10(19) . . ?
C45 N9 Cu2 128.50(16) . . ?
C42 N9 Cu2 123.86(15) . . ?
C57 N10 Cu2 164.41(19) . . ?
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
C1 C2 1.486(3) . ?
C2 N1 1.332(3) . ?
C2 C3 1.443(3) . ?
C3 C4 1.365(3) . ?
C3 C17 1.501(3) . ?
C4 C5 1.443(3) . ?
C4 C19 1.501(3) . ?
C5 C6 1.369(3) . ?
C5 N1 1.407(3) . ?
C6 C7 1.414(3) . ?
C7 N2 1.370(3) . ?
C7 C8 1.429(3) . ?
C8 C9 1.383(3) . ?
C8 C20 1.507(3) . ?
C9 C10 1.427(3) . ?
C9 C22 1.502(3) . ?
C10 N2 1.369(3) . ?
C10 C11 1.421(3) . ?
C11 C12 1.367(3) . ?
C12 N3 1.409(3) . ?
C12 C13 1.451(3) . ?
C13 C14 1.360(3) . ?
C13 C24 1.499(3) . ?
C14 C15 1.446(3) . ?
C14 C25 1.500(3) . ?
C15 N3 1.331(3) . ?
C15 C16 1.487(3) . ?
C17 C18 1.515(4) . ?
C20 C21 1.514(4) . ?
C22 C23 1.528(3) . ?
C25 C26 1.519(3) . ?
C27 N4 1.155(3) . ?
C27 C28 1.386(3) . ?
C28 C30 1.411(4) . ?
C28 C29 1.416(3) . ?
C29 N5 1.147(3) . ?
C30 N6 1.152(3) . ?
C31 C32 1.490(3) . ?
C32 N7 1.332(3) . ?
C32 C33 1.443(3) . ?
C33 C34 1.359(3) . ?
C33 C47 1.499(3) . ?
C34 C35 1.450(3) . ?
C34 C49 1.498(3) . ?
C35 C36 1.365(3) . ?
C35 N7 1.411(3) . ?
C36 C37 1.422(3) . ?
C37 N8 1.368(3) . ?
C37 C38 1.425(3) . ?
C38 C39 1.386(3) . ?
C38 C50 1.505(3) . ?
C39 C40 1.426(3) . ?
C39 C52 1.498(3) . ?
C40 N8 1.368(3) . ?
C40 C41 1.421(3) . ?
C41 C42 1.367(3) . ?
C42 N9 1.405(3) . ?
C42 C43 1.445(3) . ?
C43 C44 1.371(3) . ?
C43 C54 1.496(3) . ?
C44 C45 1.447(3) . ?
C44 C55 1.508(3) . ?
C45 N9 1.325(3) . ?
C45 C46 1.486(3) . ?
C47 C48 1.519(3) . ?
C50 C51 1.517(3) . ?
C52 C53 1.524(4) . ?
C55 C56 1.517(4) . ?
C57 N10 1.148(3) . ?
C57 C58 1.393(3) . ?
C58 C60 1.402(4) . ?
C58 C59 1.414(3) . ?
C59 N11 1.152(3) . ?
C60 N12 1.149(4) . ?
Cu1 N2 1.9298(18) . ?
Cu1 N3 1.9539(19) . ?
Cu1 N1 1.9572(18) . ?
Cu1 N4 2.0008(19) . ?
Cu2 N8 1.9296(17) . ?
Cu2 N9 1.9485(19) . ?
Cu2 N7 1.9526(19) . ?
Cu2 N10 1.9944(19) . ?
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
N1 C2 C3 C4 0.5(3) . . . . ?
C1 C2 C3 C4 -178.0(2) . . . . ?
N1 C2 C3 C17 -179.1(2) . . . . ?
C1 C2 C3 C17 2.5(4) . . . . ?
C2 C3 C4 C5 0.0(2) . . . . ?
C17 C3 C4 C5 179.5(2) . . . . ?
C2 C3 C4 C19 179.6(2) . . . . ?
C17 C3 C4 C19 -0.9(4) . . . . ?
C3 C4 C5 C6 177.5(2) . . . . ?
C19 C4 C5 C6 -2.1(4) . . . . ?
C3 C4 C5 N1 -0.5(2) . . . . ?
C19 C4 C5 N1 179.9(2) . . . . ?
N1 C5 C6 C7 1.7(4) . . . . ?
C4 C5 C6 C7 -176.0(2) . . . . ?
C5 C6 C7 N2 -3.2(4) . . . . ?
C5 C6 C7 C8 176.8(2) . . . . ?
N2 C7 C8 C9 -0.8(3) . . . . ?
C6 C7 C8 C9 179.2(2) . . . . ?
N2 C7 C8 C20 176.3(2) . . . . ?
C6 C7 C8 C20 -3.7(4) . . . . ?
C7 C8 C9 C10 0.3(2) . . . . ?
C20 C8 C9 C10 -176.7(2) . . . . ?
C7 C8 C9 C22 177.7(2) . . . . ?
C20 C8 C9 C22 0.7(4) . . . . ?
C8 C9 C10 N2 0.2(3) . . . . ?
C22 C9 C10 N2 -177.2(2) . . . . ?
C8 C9 C10 C11 -179.5(2) . . . . ?
C22 C9 C10 C11 3.1(4) . . . . ?
N2 C10 C11 C12 5.8(4) . . . . ?
C9 C10 C11 C12 -174.6(2) . . . . ?
C10 C11 C12 N3 2.0(4) . . . . ?
C10 C11 C12 C13 176.9(2) . . . . ?
C11 C12 C13 C14 -172.6(2) . . . . ?
N3 C12 C13 C14 2.9(2) . . . . ?
C11 C12 C13 C24 9.0(4) . . . . ?
N3 C12 C13 C24 -175.5(2) . . . . ?
C12 C13 C14 C15 -2.5(2) . . . . ?
C24 C13 C14 C15 175.9(2) . . . . ?
C12 C13 C14 C25 177.9(2) . . . . ?
C24 C13 C14 C25 -3.8(4) . . . . ?
C13 C14 C15 N3 1.2(3) . . . . ?
C25 C14 C15 N3 -179.1(2) . . . . ?
C13 C14 C15 C16 -179.1(2) . . . . ?
C25 C14 C15 C16 0.6(3) . . . . ?
C4 C3 C17 C18 82.0(3) . . . . ?
C2 C3 C17 C18 -98.6(3) . . . . ?
C9 C8 C20 C21 87.4(3) . . . . ?
C7 C8 C20 C21 -89.1(3) . . . . ?
C8 C9 C22 C23 -95.9(3) . . . . ?
C10 C9 C22 C23 81.0(3) . . . . ?
C13 C14 C25 C26 100.5(3) . . . . ?
C15 C14 C25 C26 -79.1(3) . . . . ?
N4 C27 C28 C30 -101(21) . . . . ?
N4 C27 C28 C29 82(21) . . . . ?
C27 C28 C29 N5 -157(100) . . . . ?
C30 C28 C29 N5 27(24) . . . . ?
C27 C28 C30 N6 122(11) . . . . ?
C29 C28 C30 N6 -61(11) . . . . ?
N7 C32 C33 C34 -0.7(3) . . . . ?
C31 C32 C33 C34 179.8(2) . . . . ?
N7 C32 C33 C47 -179.7(2) . . . . ?
C31 C32 C33 C47 0.7(4) . . . . ?
C32 C33 C34 C35 1.4(2) . . . . ?
C47 C33 C34 C35 -179.6(2) . . . . ?
C32 C33 C34 C49 -177.3(2) . . . . ?
C47 C33 C34 C49 1.7(4) . . . . ?
C33 C34 C35 C36 176.5(2) . . . . ?
C49 C34 C35 C36 -4.7(4) . . . . ?
C33 C34 C35 N7 -1.7(3) . . . . ?
C49 C34 C35 N7 177.1(2) . . . . ?
N7 C35 C36 C37 -0.1(4) . . . . ?
C34 C35 C36 C37 -178.0(2) . . . . ?
C35 C36 C37 N8 -2.1(4) . . . . ?
C35 C36 C37 C38 177.3(2) . . . . ?
N8 C37 C38 C39 -0.6(2) . . . . ?
C36 C37 C38 C39 179.9(2) . . . . ?
N8 C37 C38 C50 177.3(2) . . . . ?
C36 C37 C38 C50 -2.2(4) . . . . ?
C37 C38 C39 C40 0.3(2) . . . . ?
C50 C38 C39 C40 -177.6(2) . . . . ?
C37 C38 C39 C52 177.0(2) . . . . ?
C50 C38 C39 C52 -0.9(4) . . . . ?
C38 C39 C40 N8 0.2(2) . . . . ?
C52 C39 C40 N8 -176.6(2) . . . . ?
C38 C39 C40 C41 179.5(2) . . . . ?
C52 C39 C40 C41 2.7(4) . . . . ?
N8 C40 C41 C42 5.7(4) . . . . ?
C39 C40 C41 C42 -173.5(2) . . . . ?
C40 C41 C42 N9 -0.8(4) . . . . ?
C40 C41 C42 C43 171.5(2) . . . . ?
C41 C42 C43 C44 -170.5(2) . . . . ?
N9 C42 C43 C44 2.7(2) . . . . ?
C41 C42 C43 C54 9.1(4) . . . . ?
N9 C42 C43 C54 -177.8(2) . . . . ?
C42 C43 C44 C45 -2.3(3) . . . . ?
C54 C43 C44 C45 178.1(2) . . . . ?
C42 C43 C44 C55 175.7(2) . . . . ?
C54 C43 C44 C55 -3.9(4) . . . . ?
C43 C44 C45 N9 1.2(3) . . . . ?
C55 C44 C45 N9 -176.8(2) . . . . ?
C43 C44 C45 C46 179.4(2) . . . . ?
C55 C44 C45 C46 1.3(4) . . . . ?
C34 C33 C47 C48 -96.7(3) . . . . ?
C32 C33 C47 C48 82.1(3) . . . . ?
C39 C38 C50 C51 100.5(3) . . . . ?
C37 C38 C50 C51 -77.0(3) . . . . ?
C38 C39 C52 C53 -80.2(3) . . . . ?
C40 C39 C52 C53 96.0(3) . . . . ?
C43 C44 C55 C56 105.5(3) . . . . ?
C45 C44 C55 C56 -76.9(3) . . . . ?
N10 C57 C58 C60 178(100) . . . . ?
N10 C57 C58 C59 -1(5) . . . . ?
C57 C58 C59 N11 -15(51) . . . . ?
C60 C58 C59 N11 165(100) . . . . ?
C57 C58 C60 N12 174(100) . . . . ?
C59 C58 C60 N12 -7(35) . . . . ?
C3 C2 N1 C5 -0.7(3) . . . . ?
C1 C2 N1 C5 177.7(2) . . . . ?
C3 C2 N1 Cu1 172.37(15) . . . . ?
C1 C2 N1 Cu1 -9.2(4) . . . . ?
C6 C5 N1 C2 -177.3(2) . . . . ?
C4 C5 N1 C2 0.8(2) . . . . ?
C6 C5 N1 Cu1 9.1(3) . . . . ?
C4 C5 N1 Cu1 -172.85(14) . . . . ?
N2 Cu1 N1 C2 174.4(2) . . . . ?
N3 Cu1 N1 C2 67.6(3) . . . . ?
N4 Cu1 N1 C2 -46.5(2) . . . . ?
N2 Cu1 N1 C5 -13.53(18) . . . . ?
N3 Cu1 N1 C5 -120.3(2) . . . . ?
N4 Cu1 N1 C5 125.64(17) . . . . ?
C11 C10 N2 C7 179.0(2) . . . . ?
C9 C10 N2 C7 -0.7(2) . . . . ?
C11 C10 N2 Cu1 6.6(3) . . . . ?
C9 C10 N2 Cu1 -173.10(14) . . . . ?
C6 C7 N2 C10 -179.1(2) . . . . ?
C8 C7 N2 C10 0.9(2) . . . . ?
C6 C7 N2 Cu1 -6.7(3) . . . . ?
C8 C7 N2 Cu1 173.33(15) . . . . ?
N3 Cu1 N2 C10 -18.00(19) . . . . ?
N1 Cu1 N2 C10 -176.41(18) . . . . ?
N4 Cu1 N2 C10 77.2(2) . . . . ?
N3 Cu1 N2 C7 171.07(18) . . . . ?
N1 Cu1 N2 C7 12.65(19) . . . . ?
N4 Cu1 N2 C7 -93.7(2) . . . . ?
C14 C15 N3 C12 0.6(2) . . . . ?
C16 C15 N3 C12 -179.1(2) . . . . ?
C14 C15 N3 Cu1 -164.10(15) . . . . ?
C16 C15 N3 Cu1 16.2(3) . . . . ?
C11 C12 N3 C15 173.7(2) . . . . ?
C13 C12 N3 C15 -2.1(2) . . . . ?
C11 C12 N3 Cu1 -20.6(3) . . . . ?
C13 C12 N3 Cu1 163.62(14) . . . . ?
N2 Cu1 N3 C15 -173.34(19) . . . . ?
N1 Cu1 N3 C15 -66.3(3) . . . . ?
N4 Cu1 N3 C15 48.9(2) . . . . ?
N2 Cu1 N3 C12 24.20(17) . . . . ?
N1 Cu1 N3 C12 131.2(2) . . . . ?
N4 Cu1 N3 C12 -113.56(17) . . . . ?
C28 C27 N4 Cu1 115(21) . . . . ?
N2 Cu1 N4 C27 -103.1(9) . . . . ?
N3 Cu1 N4 C27 -7.5(9) . . . . ?
N1 Cu1 N4 C27 152.0(9) . . . . ?
C33 C32 N7 C35 -0.4(2) . . . . ?
C31 C32 N7 C35 179.2(2) . . . . ?
C33 C32 N7 Cu2 171.37(15) . . . . ?
C31 C32 N7 Cu2 -9.1(3) . . . . ?
C36 C35 N7 C32 -177.0(2) . . . . ?
C34 C35 N7 C32 1.2(2) . . . . ?
C36 C35 N7 Cu2 10.7(3) . . . . ?
C34 C35 N7 Cu2 -171.05(14) . . . . ?
N8 Cu2 N7 C32 175.24(19) . . . . ?
N9 Cu2 N7 C32 67.9(3) . . . . ?
N10 Cu2 N7 C32 -46.7(2) . . . . ?
N8 Cu2 N7 C35 -14.30(18) . . . . ?
N9 Cu2 N7 C35 -121.6(2) . . . . ?
N10 Cu2 N7 C35 123.78(18) . . . . ?
C36 C37 N8 C40 -179.8(2) . . . . ?
C38 C37 N8 C40 0.7(2) . . . . ?
C36 C37 N8 Cu2 -7.0(3) . . . . ?
C38 C37 N8 Cu2 173.50(14) . . . . ?
C41 C40 N8 C37 -179.9(2) . . . . ?
C39 C40 N8 C37 -0.5(2) . . . . ?
C41 C40 N8 Cu2 7.3(3) . . . . ?
C39 C40 N8 Cu2 -173.37(15) . . . . ?
N9 Cu2 N8 C37 171.31(18) . . . . ?
N7 Cu2 N8 C37 12.81(19) . . . . ?
N10 Cu2 N8 C37 -85.7(2) . . . . ?
N9 Cu2 N8 C40 -17.23(18) . . . . ?
N7 Cu2 N8 C40 -175.72(18) . . . . ?
N10 Cu2 N8 C40 85.8(2) . . . . ?
C44 C45 N9 C42 0.5(3) . . . . ?
C46 C45 N9 C42 -177.8(2) . . . . ?
C44 C45 N9 Cu2 -171.29(15) . . . . ?
C46 C45 N9 Cu2 10.5(3) . . . . ?
C41 C42 N9 C45 171.6(2) . . . . ?
C43 C42 N9 C45 -1.9(2) . . . . ?
C41 C42 N9 Cu2 -16.1(3) . . . . ?
C43 C42 N9 Cu2 170.33(14) . . . . ?
N8 Cu2 N9 C45 -168.3(2) . . . . ?
N7 Cu2 N9 C45 -60.8(3) . . . . ?
N10 Cu2 N9 C45 53.1(2) . . . . ?
N8 Cu2 N9 C42 21.21(17) . . . . ?
N7 Cu2 N9 C42 128.7(2) . . . . ?
N10 Cu2 N9 C42 -117.38(17) . . . . ?
C58 C57 N10 Cu2 25(6) . . . . ?
N8 Cu2 N10 C57 69.5(8) . . . . ?
N9 Cu2 N10 C57 171.2(8) . . . . ?
N7 Cu2 N10 C57 -29.3(8) . . . . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139151459
