#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/17/7051765.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_7051765
loop_
_publ_author_name
'Deiters, Emmanuel'
'Bulach, Véronique'
'Wais Hosseini, Mir'
_publ_section_title
;
 Molecular tectonics: ribbon type coordination networks based on
 porphyrins bearing two pyridine or two pyridine N-oxide units
;
_journal_issue                   1
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              99
_journal_paper_doi               10.1039/b708352a
_journal_volume                  32
_journal_year                    2008
_chemical_formula_sum            'C85.5 H55 Cd Cl3 Cu2 N14 O6.5'
_chemical_formula_weight         1728.26
_chemical_name_systematic
;
?
;
_space_group_IT_number           57
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2c 2b'
_symmetry_space_group_name_H-M   'P b c m'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.7394(4)
_cell_length_b                   27.7882(16)
_cell_length_c                   31.3773(16)
_cell_measurement_reflns_used    2941
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      19.53
_cell_measurement_theta_min      2.44
_cell_volume                     7620.0(7)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_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      173(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and 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  0.1622
_diffrn_reflns_av_sigmaI/netI    0.1450
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            55803
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.96
_exptl_absorpt_coefficient_mu    1.001
_exptl_absorpt_correction_T_max  0.9802
_exptl_absorpt_correction_T_min  0.9332
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.506
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3500
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_refine_diff_density_max         3.017
_refine_diff_density_min         -1.138
_refine_diff_density_rms         0.211
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.566
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     502
_refine_ls_number_reflns         8890
_refine_ls_number_restraints     14
_refine_ls_restrained_S_all      1.583
_refine_ls_R_factor_all          0.2138
_refine_ls_R_factor_gt           0.1123
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1000P)²+0.3000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2858
_refine_ls_wR_factor_ref         0.3157
_reflns_number_gt                4364
_reflns_number_total             8890
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b708352a.txt
_cod_data_source_block           e412a
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' 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 
;
_cod_original_sg_symbol_H-M      Pbcm
_cod_original_formula_sum        'C85.50 H55 Cd Cl3 Cu2 N14 O6.50'
_cod_database_code               7051765
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x, -y+1/2, -z'
'-x, -y, -z'
'x, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x, y-1/2, 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
N6 N 0.4318(9) 0.3626(3) 0.3018(3) 0.033(2) Uani 1 1 d . . .
C29 C 0.3324(13) 0.3871(5) 0.3260(4) 0.053(3) Uani 1 1 d . . .
C28 C 0.5768(13) 0.3746(5) 0.3079(4) 0.052(4) Uani 1 1 d . . .
Cd1 Cd 0.64990(12) 0.80597(4) 0.2500 0.0299(3) Uani 1 2 d S . .
Cu2 Cu 0.75710(15) 0.54230(5) 0.46686(4) 0.0322(4) Uani 1 1 d . . .
N1 N 0.8241(10) 0.6105(3) 0.4665(2) 0.033(2) Uani 1 1 d . . .
N2 N 0.6968(9) 0.5475(3) 0.4063(3) 0.032(2) Uani 1 1 d . . .
N3 N 0.6676(9) 0.4773(3) 0.4695(2) 0.033(2) Uani 1 1 d . . .
N4 N 0.8389(10) 0.5342(3) 0.5251(2) 0.033(2) Uani 1 1 d . . .
C1 C 0.8870(12) 0.6355(4) 0.5000(3) 0.034(3) Uani 1 1 d . . .
C2 C 0.9030(15) 0.6856(4) 0.4895(3) 0.050(3) Uani 1 1 d . . .
H2 H 0.9436 0.7102 0.5073 0.060 Uiso 1 1 calc R . .
C3 C 0.8480(14) 0.6907(4) 0.4491(3) 0.047(3) Uani 1 1 d . . .
H3 H 0.8416 0.7199 0.4333 0.056 Uiso 1 1 calc R . .
C4 C 0.8018(13) 0.6439(4) 0.4348(3) 0.041(3) Uani 1 1 d . . .
C5 C 0.7488(12) 0.6337(4) 0.3939(3) 0.032(2) Uani 1 1 d . . .
C6 C 0.7101(12) 0.5885(4) 0.3797(3) 0.034(3) Uani 1 1 d . . .
C7 C 0.6696(12) 0.5747(4) 0.3364(3) 0.039(3) Uani 1 1 d . . .
H7 H 0.6712 0.5952 0.3121 0.046 Uiso 1 1 calc R . .
C8 C 0.6295(12) 0.5282(4) 0.3368(3) 0.037(3) Uani 1 1 d . . .
H8 H 0.5978 0.5098 0.3129 0.045 Uiso 1 1 calc R . .
C9 C 0.6431(11) 0.5110(4) 0.3801(3) 0.030(2) Uani 1 1 d . . .
C10 C 0.5874(12) 0.4676(4) 0.3953(3) 0.034(3) Uani 1 1 d . . .
C11 C 0.5865(12) 0.4533(4) 0.4377(3) 0.035(3) Uani 1 1 d . . .
C12 C 0.5148(14) 0.4118(4) 0.4543(4) 0.047(3) Uani 1 1 d . . .
H12 H 0.4493 0.3903 0.4394 0.056 Uiso 1 1 calc R . .
C13 C 0.5581(13) 0.4088(4) 0.4960(4) 0.047(3) Uani 1 1 d . . .
H13 H 0.5270 0.3847 0.5156 0.056 Uiso 1 1 calc R . .
C14 C 0.6562(13) 0.4472(4) 0.5048(3) 0.038(3) Uani 1 1 d . . .
C15 C 0.7453(13) 0.4516(4) 0.5424(3) 0.039(3) Uani 1 1 d . . .
C16 C 0.8369(12) 0.4933(4) 0.5499(3) 0.032(2) Uani 1 1 d . . .
C17 C 0.9326(12) 0.4979(4) 0.5869(3) 0.039(3) Uani 1 1 d . . .
H17 H 0.9540 0.4743 0.6079 0.047 Uiso 1 1 calc R . .
C18 C 0.9853(12) 0.5436(5) 0.5849(3) 0.040(3) Uani 1 1 d . . .
H18 H 1.0520 0.5578 0.6053 0.049 Uiso 1 1 calc R . .
C19 C 0.9271(12) 0.5678(4) 0.5480(3) 0.038(3) Uani 1 1 d . . .
C20 C 0.9427(12) 0.6155(4) 0.5374(3) 0.032(2) Uani 1 1 d . . .
C21 C 0.6128(14) 0.7046(4) 0.3636(3) 0.048(3) Uani 1 1 d . . .
H21 H 0.5338 0.6998 0.3840 0.058 Uiso 1 1 calc R . .
C22 C 0.6004(13) 0.7423(4) 0.3342(3) 0.043(3) Uani 1 1 d . . .
H22 H 0.5143 0.7631 0.3360 0.051 Uiso 1 1 calc R . .
N5 N 0.7031(9) 0.7504(3) 0.3040(3) 0.031(2) Uani 1 1 d . . .
C23 C 0.8249(13) 0.7204(5) 0.3043(4) 0.056(4) Uani 1 1 d . . .
H23 H 0.9006 0.7256 0.2831 0.068 Uiso 1 1 calc R . .
C24 C 0.8499(14) 0.6838(5) 0.3316(4) 0.055(4) Uani 1 1 d . . .
H24 H 0.9399 0.6647 0.3298 0.066 Uiso 1 1 calc R . .
C25 C 0.7360(13) 0.6746(4) 0.3635(3) 0.038(3) Uani 1 1 d . . .
C26 C 0.5308(13) 0.4312(4) 0.3626(3) 0.039(3) Uani 1 1 d . . .
C27 C 0.3738(14) 0.4213(6) 0.3569(4) 0.064(4) Uani 1 1 d . . .
H27 H 0.2983 0.4372 0.3736 0.077 Uiso 1 1 calc R . .
H28 H 0.6490 0.3580 0.2908 0.077 Uiso 1 1 d R . .
H29 H 0.2263 0.3809 0.3215 0.077 Uiso 1 1 d R . .
C30 C 0.6307(14) 0.4078(5) 0.3362(4) 0.057(4) Uani 1 1 d . . .
H30 H 0.7371 0.4147 0.3376 0.069 Uiso 1 1 calc R . .
C31 C 0.7414(12) 0.4151(4) 0.5751(3) 0.038(3) Uani 1 1 d . . .
C32 C 0.7016(12) 0.4245(5) 0.6167(3) 0.044(3) Uani 1 1 d . . .
H32 H 0.6692 0.4561 0.6239 0.053 Uiso 1 1 calc R . .
C33 C 0.7065(14) 0.3901(5) 0.6485(4) 0.055(4) Uani 1 1 d . . .
H33 H 0.6781 0.3980 0.6769 0.066 Uiso 1 1 calc R . .
C34 C 0.7527(14) 0.3448(6) 0.6385(4) 0.063(4) Uani 1 1 d . . .
H34 H 0.7577 0.3208 0.6599 0.076 Uiso 1 1 calc R . .
C35 C 0.7925(15) 0.3338(5) 0.5968(4) 0.062(4) Uani 1 1 d . . .
H35 H 0.8241 0.3021 0.5899 0.074 Uiso 1 1 calc R . .
C36 C 0.7870(13) 0.3684(5) 0.5653(4) 0.049(3) Uani 1 1 d . . .
H36 H 0.8145 0.3603 0.5369 0.059 Uiso 1 1 calc R . .
C37 C 1.0181(18) 0.6466(6) 0.5704(4) 0.083(2) Uani 1 1 d . . .
C38 C 0.9369(18) 0.6619(6) 0.6046(4) 0.083(2) Uani 1 1 d . . .
H38 H 0.8329 0.6525 0.6076 0.100 Uiso 1 1 calc R . .
C39 C 1.0054(18) 0.6922(6) 0.6366(4) 0.083(2) Uani 1 1 d . . .
H39 H 0.9465 0.7030 0.6602 0.100 Uiso 1 1 calc R . .
C40 C 1.1469(18) 0.7047(6) 0.6331(4) 0.083(2) Uani 1 1 d . . .
H40 H 1.1918 0.7245 0.6544 0.100 Uiso 1 1 calc R . .
C41 C 1.2350(18) 0.6896(6) 0.5987(4) 0.083(2) Uani 1 1 d . . .
H41 H 1.3393 0.6987 0.5963 0.100 Uiso 1 1 calc R . .
C42 C 1.1678(18) 0.6611(6) 0.5682(4) 0.083(2) Uani 1 1 d . . .
H42 H 1.2277 0.6510 0.5446 0.100 Uiso 1 1 calc R . .
N7 N 1.0082(16) 0.8368(6) 0.2500 0.064(5) Uani 1 2 d SD . .
O1 O 0.8717(14) 0.8510(5) 0.2500 0.067(4) Uani 1 2 d SD . .
O2 O 1.044(2) 0.7933(6) 0.2500 0.097(6) Uani 1 2 d SD . .
O3 O 1.1076(15) 0.8684(6) 0.2500 0.107(6) Uani 1 2 d SD . .
N8 N 0.354(6) 0.7582(17) 0.2500 0.108(8) Uani 0.50 2 d SPD . .
O4 O 0.392(6) 0.7787(17) 0.2500 0.108(8) Uani 0.50 2 d SP . .
O5 O 0.284(3) 0.7371(9) 0.2826(3) 0.108(8) Uani 0.50 1 d PD . .
N9 N 0.529(2) 0.1462(7) 0.2500 0.040(3) Uani 0.50 2 d SPD . .
O6 O 0.626(2) 0.1794(7) 0.2500 0.040(3) Uani 0.50 2 d SPD . .
O7 O 0.397(2) 0.1592(7) 0.2500 0.040(3) Uani 0.50 2 d SPD . .
O8 O 0.562(2) 0.1031(7) 0.2500 0.040(3) Uani 0.50 2 d SPD . .
C43 C 0.892(4) 0.9659(13) 0.2500 0.0467(12) Uani 0.50 2 d SP . .
Cl1 Cl 0.9950(7) 0.9832(2) 0.20346(18) 0.0467(12) Uani 0.50 1 d P . .
Cl2 Cl 0.7201(10) 0.9957(3) 0.2500 0.0467(12) Uani 0.50 2 d SP . .
C44 C 0.975(3) 0.1115(12) 0.2500 0.033(7) Uani 0.50 2 d SP . .
O9 O 0.933(2) 0.1573(8) 0.2500 0.038(5) Uani 0.50 2 d SP . .
Cl5 Cl 0.5602(11) 0.7184(4) 0.5386(3) 0.033(2) Uiso 0.25 1 d PD . .
Cl4 Cl 0.457(2) 0.7059(7) 0.4637(5) 0.113(7) Uiso 0.25 1 d PD . .
C45 C 0.472(2) 0.7500 0.5000 0.093(15) Uiso 0.50 2 d SPD . .
Cl6 Cl 0.2790(15) 0.7552(8) 0.5097(6) 0.093(6) Uiso 0.25 1 d PD . .
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'
Cd Cd -0.8075 1.2024 '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
C28 N6 C29 114.2(10) . . ?
C28 N6 Cd1 123.6(7) . 3_645 ?
C29 N6 Cd1 122.1(7) . 3_645 ?
N6 C29 C27 124.6(11) . . ?
N6 C29 H29 116.9 . . ?
C27 C29 H29 118.5 . . ?
N6 C28 C30 126.4(11) . . ?
N6 C28 H28 115.7 . . ?
C30 C28 H28 117.8 . . ?
O1 Cd1 N5 101.0(3) . 6_556 ?
O1 Cd1 N5 101.0(3) . . ?
N5 Cd1 N5 92.9(4) 6_556 . ?
O1 Cd1 N6 83.9(3) . 8_665 ?
N5 Cd1 N6 173.7(3) 6_556 8_665 ?
N5 Cd1 N6 90.1(3) . 8_665 ?
O1 Cd1 N6 83.9(3) . 3_655 ?
N5 Cd1 N6 90.1(3) 6_556 3_655 ?
N5 Cd1 N6 173.7(3) . 3_655 ?
N6 Cd1 N6 86.5(4) 8_665 3_655 ?
O1 Cd1 O4 165.7(12) . . ?
N5 Cd1 O4 88.8(8) 6_556 . ?
N5 Cd1 O4 88.8(8) . . ?
N6 Cd1 O4 85.8(9) 8_665 . ?
N6 Cd1 O4 85.8(9) 3_655 . ?
N3 Cu2 N4 90.0(3) . . ?
N3 Cu2 N2 90.1(4) . . ?
N4 Cu2 N2 173.7(3) . . ?
N3 Cu2 N1 173.4(3) . . ?
N4 Cu2 N1 90.5(3) . . ?
N2 Cu2 N1 90.1(3) . . ?
C4 N1 C1 105.6(9) . . ?
C4 N1 Cu2 127.5(7) . . ?
C1 N1 Cu2 126.6(7) . . ?
C9 N2 C6 105.5(8) . . ?
C9 N2 Cu2 127.2(7) . . ?
C6 N2 Cu2 127.2(7) . . ?
C14 N3 C11 104.2(9) . . ?
C14 N3 Cu2 127.8(7) . . ?
C11 N3 Cu2 127.7(7) . . ?
C16 N4 C19 105.4(8) . . ?
C16 N4 Cu2 127.8(7) . . ?
C19 N4 Cu2 126.5(7) . . ?
N1 C1 C20 125.8(10) . . ?
N1 C1 C2 110.7(9) . . ?
C20 C1 C2 123.2(10) . . ?
C3 C2 C1 106.2(10) . . ?
C3 C2 H2 126.9 . . ?
C1 C2 H2 126.9 . . ?
C2 C3 C4 107.2(10) . . ?
C2 C3 H3 126.4 . . ?
C4 C3 H3 126.4 . . ?
N1 C4 C5 125.2(10) . . ?
N1 C4 C3 110.3(9) . . ?
C5 C4 C3 124.4(10) . . ?
C6 C5 C4 124.4(10) . . ?
C6 C5 C25 118.2(9) . . ?
C4 C5 C25 117.4(10) . . ?
C5 C6 N2 124.3(9) . . ?
C5 C6 C7 127.0(10) . . ?
N2 C6 C7 108.7(9) . . ?
C8 C7 C6 107.9(9) . . ?
C8 C7 H7 126.1 . . ?
C6 C7 H7 126.1 . . ?
C7 C8 C9 108.0(9) . . ?
C7 C8 H8 126.0 . . ?
C9 C8 H8 126.0 . . ?
C10 C9 N2 123.6(9) . . ?
C10 C9 C8 125.7(10) . . ?
N2 C9 C8 109.9(9) . . ?
C9 C10 C11 125.5(10) . . ?
C9 C10 C26 117.4(9) . . ?
C11 C10 C26 116.9(10) . . ?
C10 C11 N3 123.0(10) . . ?
C10 C11 C12 126.2(11) . . ?
N3 C11 C12 110.7(9) . . ?
C13 C12 C11 106.3(11) . . ?
C13 C12 H12 126.9 . . ?
C11 C12 H12 126.8 . . ?
C12 C13 C14 108.2(11) . . ?
C12 C13 H13 125.9 . . ?
C14 C13 H13 125.9 . . ?
N3 C14 C13 110.2(10) . . ?
N3 C14 C15 124.8(11) . . ?
C13 C14 C15 124.6(11) . . ?
C14 C15 C16 120.9(10) . . ?
C14 C15 C31 121.1(11) . . ?
C16 C15 C31 117.9(9) . . ?
N4 C16 C15 125.7(9) . . ?
N4 C16 C17 112.1(10) . . ?
C15 C16 C17 122.1(10) . . ?
C18 C17 C16 104.2(10) . . ?
C18 C17 H17 127.9 . . ?
C16 C17 H17 127.9 . . ?
C17 C18 C19 110.9(10) . . ?
C17 C18 H18 124.6 . . ?
C19 C18 H18 124.6 . . ?
C20 C19 N4 124.7(9) . . ?
C20 C19 C18 127.8(11) . . ?
N4 C19 C18 107.3(10) . . ?
C19 C20 C1 123.9(10) . . ?
C19 C20 C37 115.6(11) . . ?
C1 C20 C37 120.5(11) . . ?
C25 C21 C22 121.2(10) . . ?
C25 C21 H21 119.4 . . ?
C22 C21 H21 119.4 . . ?
N5 C22 C21 123.0(11) . . ?
N5 C22 H22 118.5 . . ?
C21 C22 H22 118.5 . . ?
C22 N5 C23 115.1(9) . . ?
C22 N5 Cd1 119.7(7) . . ?
C23 N5 Cd1 124.6(7) . . ?
C24 C23 N5 126.7(11) . . ?
C24 C23 H23 116.7 . . ?
N5 C23 H23 116.7 . . ?
C23 C24 C25 117.8(11) . . ?
C23 C24 H24 121.1 . . ?
C25 C24 H24 121.1 . . ?
C21 C25 C24 116.1(10) . . ?
C21 C25 C5 121.8(10) . . ?
C24 C25 C5 122.1(10) . . ?
C30 C26 C27 116.8(11) . . ?
C30 C26 C10 121.1(10) . . ?
C27 C26 C10 122.1(10) . . ?
C29 C27 C26 118.0(11) . . ?
C29 C27 H27 121.0 . . ?
C26 C27 H27 121.0 . . ?
C28 C30 C26 119.7(11) . . ?
C28 C30 H30 120.1 . . ?
C26 C30 H30 120.1 . . ?
C32 C31 C36 117.2(10) . . ?
C32 C31 C15 123.1(11) . . ?
C36 C31 C15 119.6(10) . . ?
C31 C32 C33 123.1(12) . . ?
C31 C32 H32 118.5 . . ?
C33 C32 H32 118.5 . . ?
C34 C33 C32 118.8(12) . . ?
C34 C33 H33 120.6 . . ?
C32 C33 H33 120.6 . . ?
C33 C34 C35 119.8(12) . . ?
C33 C34 H34 120.1 . . ?
C35 C34 H34 120.1 . . ?
C36 C35 C34 120.9(14) . . ?
C36 C35 H35 119.5 . . ?
C34 C35 H35 119.5 . . ?
C35 C36 C31 120.1(12) . . ?
C35 C36 H36 119.9 . . ?
C31 C36 H36 119.9 . . ?
C38 C37 C42 116.5(14) . . ?
C38 C37 C20 119.8(14) . . ?
C42 C37 C20 123.7(12) . . ?
C37 C38 C39 121.2(15) . . ?
C37 C38 H38 119.4 . . ?
C39 C38 H38 119.4 . . ?
C40 C39 C38 119.8(14) . . ?
C40 C39 H39 120.1 . . ?
C38 C39 H39 120.1 . . ?
C39 C40 C41 121.0(14) . . ?
C39 C40 H40 119.5 . . ?
C41 C40 H40 119.5 . . ?
C42 C41 C40 118.6(15) . . ?
C42 C41 H41 120.7 . . ?
C40 C41 H41 120.7 . . ?
C37 C42 C41 123.0(14) . . ?
C37 C42 H42 118.5 . . ?
C41 C42 H42 118.5 . . ?
O3 N7 O2 120.9(16) . . ?
O3 N7 O1 116.4(16) . . ?
O2 N7 O1 122.7(17) . . ?
N7 O1 Cd1 128.9(12) . . ?
O4 N8 O5 128(3) . 6_556 ?
O4 N8 O5 128(3) . . ?
O5 N8 O5 101(2) 6_556 . ?
O5 O4 O5 69(2) 6_556 . ?
N8 O4 Cd1 139(10) . . ?
O5 O4 Cd1 134.2(19) 6_556 . ?
O5 O4 Cd1 134.2(19) . . ?
O7 N9 O8 121(2) . . ?
O7 N9 O6 115(2) . . ?
O8 N9 O6 124(2) . . ?
Cl2 C43 Cl1 108.1(13) . 6_556 ?
Cl2 C43 Cl1 108.1(13) . . ?
Cl1 C43 Cl1 110.3(19) 6_556 . ?
C45 Cl5 Cl4 46.9(4) . 4_566 ?
C45 Cl4 Cl6 53.5(9) . 4_566 ?
C45 Cl4 Cl5 47.1(6) . 4_566 ?
Cl6 Cl4 Cl5 80.2(8) 4_566 4_566 ?
Cl4 C45 Cl4 170.9(18) 4_566 . ?
Cl4 C45 Cl5 86.0(8) 4_566 . ?
Cl4 C45 Cl5 98.2(7) . . ?
Cl4 C45 Cl5 98.2(7) 4_566 4_566 ?
Cl4 C45 Cl5 86.0(8) . 4_566 ?
Cl5 C45 Cl5 125.4(14) . 4_566 ?
Cl4 C45 Cl6 96.0(11) 4_566 4_566 ?
Cl4 C45 Cl6 74.9(11) . 4_566 ?
Cl5 C45 Cl6 122.2(11) . 4_566 ?
Cl5 C45 Cl6 111.5(9) 4_566 4_566 ?
Cl4 C45 Cl6 74.9(11) 4_566 . ?
Cl4 C45 Cl6 96.0(11) . . ?
Cl5 C45 Cl6 111.5(9) . . ?
Cl5 C45 Cl6 122.2(11) 4_566 . ?
Cl6 Cl6 C45 78.6(6) 4_566 . ?
Cl6 Cl6 Cl4 126.0(18) 4_566 4_566 ?
C45 Cl6 Cl4 51.6(6) . 4_566 ?
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
N6 C28 1.325(13) . ?
N6 C29 1.341(14) . ?
N6 Cd1 2.373(8) 3_645 ?
C29 C27 1.404(17) . ?
C29 H29 0.9539 . ?
C28 C30 1.365(16) . ?
C28 H28 0.9471 . ?
Cd1 O1 2.307(12) . ?
Cd1 N5 2.340(8) 6_556 ?
Cd1 N5 2.340(8) . ?
Cd1 N6 2.373(8) 8_665 ?
Cd1 N6 2.373(8) 3_655 ?
Cd1 O4 2.38(5) . ?
Cu2 N3 1.971(9) . ?
Cu2 N4 1.976(8) . ?
Cu2 N2 1.978(8) . ?
Cu2 N1 1.985(9) . ?
N1 C4 1.373(13) . ?
N1 C1 1.375(13) . ?
N2 C9 1.388(13) . ?
N2 C6 1.416(13) . ?
N3 C14 1.392(13) . ?
N3 C11 1.393(13) . ?
N4 C16 1.376(13) . ?
N4 C19 1.407(14) . ?
C1 C20 1.387(13) . ?
C1 C2 1.437(15) . ?
C2 C3 1.365(14) . ?
C2 H2 0.9500 . ?
C3 C4 1.434(16) . ?
C3 H3 0.9500 . ?
C4 C5 1.395(13) . ?
C5 C6 1.376(14) . ?
C5 C25 1.485(14) . ?
C6 C7 1.455(13) . ?
C7 C8 1.339(15) . ?
C7 H7 0.9500 . ?
C8 C9 1.446(13) . ?
C8 H8 0.9500 . ?
C9 C10 1.383(14) . ?
C10 C11 1.390(14) . ?
C10 C26 1.523(15) . ?
C11 C12 1.410(15) . ?
C12 C13 1.364(15) . ?
C12 H12 0.9500 . ?
C13 C14 1.395(16) . ?
C13 H13 0.9500 . ?
C14 C15 1.420(14) . ?
C15 C16 1.430(15) . ?
C15 C31 1.442(14) . ?
C16 C17 1.436(14) . ?
C17 C18 1.352(15) . ?
C17 H17 0.9500 . ?
C18 C19 1.431(14) . ?
C18 H18 0.9500 . ?
C19 C20 1.375(15) . ?
C20 C37 1.500(16) . ?
C21 C25 1.362(16) . ?
C21 C22 1.402(15) . ?
C21 H21 0.9500 . ?
C22 N5 1.323(13) . ?
C22 H22 0.9500 . ?
N5 C23 1.353(13) . ?
C23 C24 1.347(16) . ?
C23 H23 0.9500 . ?
C24 C25 1.435(15) . ?
C24 H24 0.9500 . ?
C26 C30 1.367(16) . ?
C26 C27 1.411(16) . ?
C27 H27 0.9500 . ?
C30 H30 0.9500 . ?
C31 C32 1.377(14) . ?
C31 C36 1.391(16) . ?
C32 C33 1.382(15) . ?
C32 H32 0.9500 . ?
C33 C34 1.358(18) . ?
C33 H33 0.9500 . ?
C34 C35 1.386(18) . ?
C34 H34 0.9500 . ?
C35 C36 1.379(16) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 C38 1.357(18) . ?
C37 C42 1.371(19) . ?
C38 C39 1.440(18) . ?
C38 H38 0.9500 . ?
C39 C40 1.289(19) . ?
C39 H39 0.9500 . ?
C40 C41 1.393(19) . ?
C40 H40 0.9500 . ?
C41 C42 1.372(18) . ?
C41 H41 0.9500 . ?
C42 H42 0.9500 . ?
N7 O3 1.235(14) . ?
N7 O2 1.248(15) . ?
N7 O1 1.257(14) . ?
N8 O4 0.66(7) . ?
N8 O5 1.328(19) 6_556 ?
N8 O5 1.328(19) . ?
O4 O5 1.81(5) 6_556 ?
O4 O5 1.81(5) . ?
N9 O7 1.208(17) . ?
N9 O8 1.233(17) . ?
N9 O6 1.253(17) . ?
C43 Cl2 1.72(3) . ?
C43 Cl1 1.78(2) 6_556 ?
C43 Cl1 1.78(2) . ?
C44 O9 1.33(4) . ?
Cl5 C45 1.682(11) . ?
Cl5 Cl4 2.29(2) 4_566 ?
Cl4 C45 1.677(13) . ?
Cl4 Cl6 2.07(3) 4_566 ?
Cl4 Cl5 2.29(2) 4_566 ?
C45 Cl4 1.677(13) 4_566 ?
C45 Cl5 1.682(11) 4_566 ?
C45 Cl6 1.720(18) 4_566 ?
C45 Cl6 1.720(18) . ?
Cl6 Cl6 0.68(3) 4_566 ?
Cl6 Cl4 2.07(3) 4_566 ?
