#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:25:04 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179059 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/21/4302104.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_4302104
loop_
_publ_author_name
'Rajendra Shakya'
'Anna Jozwiuk'
'Douglas R. Powell'
'Robert P. Houser'
_publ_contact_author_address
; 
   Department of Chemistry and Biochemistry
   University of Oklahoma 
   620 Parrington Oval, Room 208
   Norman, OK  73019-3051  USA 
;
_publ_contact_author_email       houser@ou.edu
_publ_contact_author_fax         1(405)3256111
_publ_contact_author_name        'Prof. Robert P. Houser'
_publ_contact_author_phone       1(405)3253551
_publ_section_title
;
Synthesis and Characterization of Polynuclear Copper(II) Complexes with
Pyridylbis(phenol) Ligands
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4083
_journal_page_last               4088
_journal_paper_doi               10.1021/ic9000768
_journal_volume                  48
_journal_year                    2009
_chemical_formula_moiety         'C52 H59 Cl2 Cu3 N9 O12'
_chemical_formula_sum            'C52 H59 Cl2 Cu3 N9 O12'
_chemical_formula_weight         1263.60
_chemical_name_systematic        ?
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_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                 99.208(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.509(4)
_cell_length_b                   12.155(4)
_cell_length_c                   18.708(6)
_cell_measurement_reflns_used    5602
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.89
_cell_measurement_theta_min      2.35
_cell_volume                     2807.8(16)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1990)'
_computing_publication_material  'SHELXTL (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 1990)'
_computing_structure_solution    'SHELXTL (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD Bruker APEX'
_diffrn_measurement_method       'ω 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  0.0455
_diffrn_reflns_av_sigmaI/netI    0.0354
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            38359
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.83
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.289
_exptl_absorpt_correction_T_max  0.786
_exptl_absorpt_correction_T_min  0.745
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2007)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.495
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1302
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.346
_refine_diff_density_min         -0.771
_refine_diff_density_rms         0.121
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     431
_refine_ls_number_reflns         9797
_refine_ls_number_restraints     127
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0898
_refine_ls_R_factor_gt           0.0737
_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)+(0.1120P)²+6.2000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1997
_refine_ls_wR_factor_ref         0.2124
_reflns_number_gt                7811
_reflns_number_total             9797
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ic9000768_si_001_3.cif
_cod_data_source_block           compound_2_
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4302104
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'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
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.5000 0.5000 0.5000 0.0444(2) Uani 1 2 d S . .
Cu2 Cu 0.46973(5) 0.29787(4) 0.58727(3) 0.04018(18) Uani 1 1 d . . .
O1 O 0.5415(3) 0.4416(2) 0.59636(16) 0.0422(7) Uani 1 1 d . . .
C2 C 0.5740(4) 0.4913(3) 0.6608(2) 0.0383(10) Uani 1 1 d . . .
C3 C 0.5572(4) 0.6041(4) 0.6715(3) 0.0437(11) Uani 1 1 d . A .
H3 H 0.5213 0.6478 0.6328 0.052 Uiso 1 1 calc R . .
C4 C 0.5921(5) 0.6502(4) 0.7365(3) 0.0563(14) Uani 1 1 d . . .
H4 H 0.5814 0.7268 0.7428 0.068 Uiso 1 1 calc R A .
C5 C 0.6431(5) 0.5889(4) 0.7945(3) 0.0600(15) Uani 1 1 d . A .
H5 H 0.6652 0.6221 0.8405 0.072 Uiso 1 1 calc R . .
C6 C 0.6611(5) 0.4778(4) 0.7838(3) 0.0517(12) Uani 1 1 d . . .
H6 H 0.6975 0.4350 0.8227 0.062 Uiso 1 1 calc R A .
C7 C 0.6269(4) 0.4287(4) 0.7177(2) 0.0387(10) Uani 1 1 d . A .
C8 C 0.6466(4) 0.3085(4) 0.7062(3) 0.0442(11) Uani 1 1 d . . .
H8A H 0.6930 0.3002 0.6684 0.053 Uiso 1 1 calc R A .
H8B H 0.6857 0.2764 0.7516 0.053 Uiso 1 1 calc R . .
N9 N 0.5443(4) 0.2480(3) 0.6842(2) 0.0418(9) Uani 1 1 d . A .
H9 H 0.504(4) 0.260(5) 0.714(3) 0.050 Uiso 1 1 d . . .
C10 C 0.5642(5) 0.1276(4) 0.6941(3) 0.0543(14) Uani 1 1 d . . .
H10A H 0.5923 0.1138 0.7459 0.065 Uiso 1 1 calc R A .
H10B H 0.6215 0.1060 0.6661 0.065 Uiso 1 1 calc R . .
C11 C 0.4660(6) 0.0533(4) 0.6715(3) 0.0611(17) Uani 1 1 d . A .
C12 C 0.3705(5) 0.0819(4) 0.7101(3) 0.0531(14) Uani 1 1 d . . .
N13 N 0.3867(4) 0.1626(4) 0.7603(2) 0.0590(12) Uani 1 1 d . A .
C14 C 0.3056(6) 0.1895(5) 0.7950(3) 0.0702(18) Uani 1 1 d . . .
H14 H 0.3170 0.2468 0.8300 0.084 Uiso 1 1 calc R A .
C15 C 0.2065(6) 0.1388(6) 0.7828(3) 0.0731(18) Uani 1 1 d . A .
H15 H 0.1505 0.1599 0.8088 0.088 Uiso 1 1 calc R . .
C16 C 0.1902(6) 0.0559(6) 0.7316(3) 0.0748(18) Uani 1 1 d . . .
H16 H 0.1226 0.0189 0.7213 0.090 Uiso 1 1 calc R A .
C17 C 0.2746(6) 0.0283(4) 0.6957(3) 0.0637(16) Uani 1 1 d . A .
H17 H 0.2653 -0.0287 0.6605 0.076 Uiso 1 1 calc R . .
C18 C 0.5039(6) -0.0639(4) 0.6930(3) 0.075(2) Uani 1 1 d . . .
H18A H 0.5122 -0.0715 0.7457 0.112 Uiso 1 1 d R A .
H18B H 0.5736 -0.0773 0.6770 0.112 Uiso 1 1 d R . .
H18C H 0.4506 -0.1176 0.6701 0.112 Uiso 1 1 d R . .
C19 C 0.4342(6) 0.0551(4) 0.5903(3) 0.0711(19) Uani 1 1 d . . .
H19A H 0.4997 0.0434 0.5677 0.085 Uiso 1 1 calc R A .
H19B H 0.3839 -0.0066 0.5755 0.085 Uiso 1 1 calc R . .
N20 N 0.3812(5) 0.1606(3) 0.5626(2) 0.0569(13) Uani 1 1 d . A .
H20 H 0.321(5) 0.163(5) 0.582(4) 0.068 Uiso 1 1 d . . .
C21 C 0.3433(6) 0.1553(4) 0.4817(3) 0.0692(19) Uani 1 1 d . . .
H21A H 0.4070 0.1578 0.4564 0.083 Uiso 1 1 calc R A .
H21B H 0.3055 0.0846 0.4695 0.083 Uiso 1 1 calc R . .
C22 C 0.2700(5) 0.2466(5) 0.4563(2) 0.0590(15) Uani 1 1 d . A .
C23 C 0.1617(7) 0.2301(9) 0.4253(4) 0.096(3) Uani 1 1 d . . .
H23 H 0.1332 0.1575 0.4217 0.115 Uiso 1 1 calc R A .
C24 C 0.0965(6) 0.3158(11) 0.4001(4) 0.110(4) Uani 1 1 d . A .
H24 H 0.0232 0.3032 0.3792 0.133 Uiso 1 1 calc R . .
C25 C 0.1373(5) 0.4194(8) 0.4053(3) 0.087(2) Uani 1 1 d . . .
H25 H 0.0915 0.4788 0.3871 0.104 Uiso 1 1 calc R A .
C26 C 0.2426(5) 0.4418(6) 0.4360(3) 0.0619(15) Uani 1 1 d . A .
H26 H 0.2690 0.5152 0.4392 0.074 Uiso 1 1 calc R . .
C27 C 0.3111(4) 0.3523(4) 0.4629(2) 0.0475(12) Uani 1 1 d . . .
O28 O 0.4127(3) 0.3685(2) 0.49440(17) 0.0460(8) Uani 1 1 d . . .
Cl1A Cl 0.69652(12) 0.24880(14) 0.49480(7) 0.0621(4) Uani 1 1 d . . .
O1A O 0.6164(4) 0.1976(4) 0.5291(2) 0.0793(13) Uani 1 1 d . . .
O2A O 0.7863(4) 0.2762(3) 0.5469(2) 0.0789(13) Uani 1 1 d . . .
O3A O 0.7242(4) 0.1818(4) 0.4393(2) 0.0832(14) Uani 1 1 d . . .
O4A O 0.6506(4) 0.3511(4) 0.4599(2) 0.0730(12) Uani 1 1 d . . .
N1S N 0.3149(7) 0.3641(11) 0.6355(6) 0.080(2) Uani 0.698(10) 1 d PDU A 1
C2S C 0.2356(7) 0.4094(10) 0.6162(5) 0.082(2) Uani 0.698(10) 1 d PDU A 1
C3S C 0.1356(8) 0.4673(12) 0.5930(5) 0.116(4) Uani 0.698(10) 1 d PDU A 1
H3S1 H 0.1528 0.5145 0.5552 0.173 Uiso 0.698(10) 1 d PR A 1
H3S2 H 0.0741 0.4227 0.5745 0.173 Uiso 0.698(10) 1 d PR A 1
H3S3 H 0.1192 0.5113 0.6324 0.173 Uiso 0.698(10) 1 d PR A 1
N1S' N 0.2877(15) 0.355(3) 0.6448(17) 0.085(3) Uani 0.302(10) 1 d PDU A 2
C2S' C 0.1958(15) 0.346(2) 0.6313(13) 0.087(3) Uani 0.302(10) 1 d PDU A 2
C3S' C 0.0835(15) 0.314(3) 0.6177(17) 0.112(6) Uani 0.302(10) 1 d PDU A 2
H3S4 H 0.0279 0.3675 0.6207 0.168 Uiso 0.302(10) 1 d PR A 2
H3S5 H 0.0762 0.2862 0.5691 0.168 Uiso 0.302(10) 1 d PR A 2
H3S6 H 0.0767 0.2546 0.6504 0.168 Uiso 0.302(10) 1 d PR A 2
N1T N 0.1005(18) 0.1556(16) 0.5672(12) 0.091(5) Uani 0.266(3) 1 d PDU B 3
C2T C 0.0883(14) 0.0725(15) 0.5384(10) 0.064(4) Uani 0.266(3) 1 d PDU B 3
C3T C 0.0561(15) -0.0344(15) 0.5094(11) 0.066(4) Uani 0.266(3) 1 d PDU B 3
H3T1 H 0.1033 -0.0566 0.4763 0.099 Uiso 0.266(3) 1 d PR B 3
H3T2 H 0.0606 -0.0867 0.5482 0.099 Uiso 0.266(3) 1 d PR B 3
H3T3 H -0.0171 -0.0312 0.4842 0.099 Uiso 0.266(3) 1 d PR B 3
N1T' N 0.0350(19) 0.2290(17) 0.5883(13) 0.087(5) Uani 0.234(3) 1 d PDU C 4
C2T' C 0.0175(16) 0.1406(17) 0.5691(13) 0.070(4) Uani 0.234(3) 1 d PDU C 4
C3T' C 0.019(2) 0.0310(17) 0.5398(13) 0.070(4) Uani 0.234(3) 1 d PDU . 4
H3T4 H -0.0538 0.0027 0.5312 0.105 Uiso 0.234(3) 1 d PR C 4
H3T5 H 0.0473 0.0320 0.4951 0.105 Uiso 0.234(3) 1 d PR C 4
H3T6 H 0.0632 -0.0152 0.5741 0.105 Uiso 0.234(3) 1 d PR C 4
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
_geom_angle_publ_flag
O28 Cu1 O28 179.998(1) . 3_666 ?
O28 Cu1 O1 79.14(13) . . ?
O28 Cu1 O1 100.86(13) 3_666 . ?
O28 Cu1 O1 100.86(13) . 3_666 ?
O28 Cu1 O1 79.14(13) 3_666 3_666 ?
O1 Cu1 O1 180.0 . 3_666 ?
O1 Cu2 O28 77.52(12) . . ?
O1 Cu2 N9 92.91(14) . . ?
O28 Cu2 N9 170.34(15) . . ?
O1 Cu2 N20 170.31(16) . . ?
O28 Cu2 N20 92.88(16) . . ?
N9 Cu2 N20 96.71(18) . . ?
O1 Cu2 N1S 93.1(4) . . ?
O28 Cu2 N1S 89.1(3) . . ?
N9 Cu2 N1S 92.8(3) . . ?
N20 Cu2 N1S 85.3(4) . . ?
O1 Cu2 N1S' 97.8(7) . . ?
O28 Cu2 N1S' 91.6(6) . . ?
N9 Cu2 N1S' 91.0(6) . . ?
N20 Cu2 N1S' 80.9(7) . . ?
C2 O1 Cu1 131.8(3) . 3_666 ?
C2 O1 Cu1 131.8(3) . . ?
C2 O1 Cu2 123.0(3) . . ?
Cu1 O1 Cu2 101.28(14) 3_666 . ?
Cu1 O1 Cu2 101.28(14) . . ?
O1 C2 C7 118.5(4) . . ?
O1 C2 C3 122.1(4) . . ?
C7 C2 C3 119.3(4) . . ?
C4 C3 C2 120.0(4) . . ?
C4 C3 H3 120.0 . . ?
C2 C3 H3 120.0 . . ?
C3 C4 C5 121.7(5) . . ?
C3 C4 H4 119.2 . . ?
C5 C4 H4 119.2 . . ?
C4 C5 C6 118.4(5) . . ?
C4 C5 H5 120.8 . . ?
C6 C5 H5 120.8 . . ?
C7 C6 C5 121.1(5) . . ?
C7 C6 H6 119.5 . . ?
C5 C6 H6 119.5 . . ?
C6 C7 C2 119.5(4) . . ?
C6 C7 C8 121.0(4) . . ?
C2 C7 C8 119.5(4) . . ?
N9 C8 C7 111.7(4) . . ?
N9 C8 H8A 109.3 . . ?
C7 C8 H8A 109.3 . . ?
N9 C8 H8B 109.3 . . ?
C7 C8 H8B 109.3 . . ?
H8A C8 H8B 107.9 . . ?
C8 N9 C10 109.5(4) . . ?
C8 N9 Cu2 111.1(3) . . ?
C10 N9 Cu2 117.1(3) . . ?
C8 N9 H9 109(4) . . ?
C10 N9 H9 102(4) . . ?
Cu2 N9 H9 108(4) . . ?
N9 C10 C11 115.8(5) . . ?
N9 C10 H10A 108.3 . . ?
C11 C10 H10A 108.3 . . ?
N9 C10 H10B 108.3 . . ?
C11 C10 H10B 108.3 . . ?
H10A C10 H10B 107.4 . . ?
C19 C11 C10 110.0(4) . . ?
C19 C11 C12 111.9(6) . . ?
C10 C11 C12 112.8(4) . . ?
C19 C11 C18 107.3(4) . . ?
C10 C11 C18 106.0(5) . . ?
C12 C11 C18 108.6(4) . . ?
N13 C12 C17 121.1(5) . . ?
N13 C12 C11 116.9(5) . . ?
C17 C12 C11 122.0(5) . . ?
C14 N13 C12 118.6(5) . . ?
N13 C14 C15 123.2(5) . . ?
N13 C14 H14 118.4 . . ?
C15 C14 H14 118.4 . . ?
C14 C15 C16 118.1(6) . . ?
C14 C15 H15 120.9 . . ?
C16 C15 H15 120.9 . . ?
C17 C16 C15 118.4(6) . . ?
C17 C16 H16 120.8 . . ?
C15 C16 H16 120.8 . . ?
C12 C17 C16 120.6(5) . . ?
C12 C17 H17 119.7 . . ?
C16 C17 H17 119.7 . . ?
C11 C18 H18A 109.2 . . ?
C11 C18 H18B 109.1 . . ?
H18A C18 H18B 109.5 . . ?
C11 C18 H18C 110.1 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N20 C19 C11 113.1(4) . . ?
N20 C19 H19A 109.0 . . ?
C11 C19 H19A 109.0 . . ?
N20 C19 H19B 109.0 . . ?
C11 C19 H19B 109.0 . . ?
H19A C19 H19B 107.8 . . ?
C19 N20 C21 111.1(4) . . ?
C19 N20 Cu2 115.7(4) . . ?
C21 N20 Cu2 109.7(3) . . ?
C19 N20 H20 104(4) . . ?
C21 N20 H20 105(4) . . ?
Cu2 N20 H20 111(4) . . ?
C22 C21 N20 111.8(5) . . ?
C22 C21 H21A 109.3 . . ?
N20 C21 H21A 109.3 . . ?
C22 C21 H21B 109.3 . . ?
N20 C21 H21B 109.3 . . ?
H21A C21 H21B 107.9 . . ?
C27 C22 C23 119.4(7) . . ?
C27 C22 C21 118.0(5) . . ?
C23 C22 C21 122.6(7) . . ?
C24 C23 C22 121.5(8) . . ?
C24 C23 H23 119.3 . . ?
C22 C23 H23 119.3 . . ?
C25 C24 C23 119.2(7) . . ?
C25 C24 H24 120.4 . . ?
C23 C24 H24 120.4 . . ?
C24 C25 C26 122.5(8) . . ?
C24 C25 H25 118.7 . . ?
C26 C25 H25 118.7 . . ?
C25 C26 C27 118.5(7) . . ?
C25 C26 H26 120.8 . . ?
C27 C26 H26 120.8 . . ?
O28 C27 C22 119.6(5) . . ?
O28 C27 C26 121.5(5) . . ?
C22 C27 C26 118.9(5) . . ?
C27 O28 Cu1 129.8(3) . 3_666 ?
C27 O28 Cu1 129.8(3) . . ?
C27 O28 Cu2 120.9(3) . . ?
Cu1 O28 Cu2 101.03(14) 3_666 . ?
Cu1 O28 Cu2 101.03(14) . . ?
O2A Cl1A O3A 112.7(3) . . ?
O2A Cl1A O1A 109.5(3) . . ?
O3A Cl1A O1A 110.8(3) . . ?
O2A Cl1A O4A 108.5(3) . . ?
O3A Cl1A O4A 106.6(3) . . ?
O1A Cl1A O4A 108.5(3) . . ?
C2S N1S Cu2 139.0(8) . . ?
N1S C2S C3S 179.1(11) . . ?
C2S C3S H3S1 103.2 . . ?
C2S C3S H3S2 116.1 . . ?
H3S1 C3S H3S2 109.5 . . ?
C2S C3S H3S3 108.8 . . ?
H3S1 C3S H3S3 109.5 . . ?
H3S2 C3S H3S3 109.5 . . ?
C2S' N1S' Cu2 139(2) . . ?
N1S' C2S' C3S' 170(2) . . ?
C2S' C3S' H3S4 120.0 . . ?
C2S' C3S' H3S5 101.9 . . ?
H3S4 C3S' H3S5 109.5 . . ?
C2S' C3S' H3S6 106.0 . . ?
H3S4 C3S' H3S6 109.5 . . ?
H3S5 C3S' H3S6 109.5 . . ?
N1T C2T C3T 169.3(17) . . ?
C2T C3T H3T1 109.4 . . ?
C2T C3T H3T2 109.4 . . ?
H3T1 C3T H3T2 109.5 . . ?
C2T C3T H3T3 109.6 . . ?
H3T1 C3T H3T3 109.5 . . ?
H3T2 C3T H3T3 109.5 . . ?
N1T' C2T' C3T' 167.3(16) . . ?
C2T' C3T' H3T4 109.1 . . ?
C2T' C3T' H3T5 110.3 . . ?
H3T4 C3T' H3T5 109.5 . . ?
C2T' C3T' H3T6 109.0 . . ?
H3T4 C3T' H3T6 109.5 . . ?
H3T5 C3T' H3T6 109.5 . . ?
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 O28 1.929(3) . ?
Cu1 O28 1.929(3) 3_666 ?
Cu1 O1 1.930(3) . ?
Cu1 O1 1.930(3) 3_666 ?
Cu2 O1 1.960(3) . ?
Cu2 O28 1.967(3) . ?
Cu2 N9 1.996(4) . ?
Cu2 N20 2.015(4) . ?
Cu2 N1S 2.403(8) . ?
Cu2 N1S' 2.76(2) . ?
O1 C2 1.352(5) . ?
O1 Cu1 1.930(3) 3_666 ?
C2 C7 1.387(6) . ?
C2 C3 1.406(6) . ?
C3 C4 1.348(7) . ?
C3 H3 0.9500 . ?
C4 C5 1.384(7) . ?
C4 H4 0.9500 . ?
C5 C6 1.389(7) . ?
C5 H5 0.9500 . ?
C6 C7 1.378(7) . ?
C6 H6 0.9500 . ?
C7 C8 1.503(6) . ?
C8 N9 1.476(7) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
N9 C10 1.491(5) . ?
N9 H9 0.82(6) . ?
C10 C11 1.529(9) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C19 1.507(7) . ?
C11 C12 1.531(8) . ?
C11 C18 1.535(7) . ?
C12 N13 1.350(6) . ?
C12 C17 1.354(8) . ?
N13 C14 1.330(8) . ?
C14 C15 1.372(9) . ?
C14 H14 0.9500 . ?
C15 C16 1.383(9) . ?
C15 H15 0.9500 . ?
C16 C17 1.379(10) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C18 H18A 0.9799 . ?
C18 H18B 0.9799 . ?
C18 H18C 0.9801 . ?
C19 N20 1.498(7) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
N20 C21 1.512(7) . ?
N20 H20 0.88(6) . ?
C21 C22 1.469(9) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C27 1.383(7) . ?
C22 C23 1.400(10) . ?
C23 C24 1.360(13) . ?
C23 H23 0.9500 . ?
C24 C25 1.357(13) . ?
C24 H24 0.9500 . ?
C25 C26 1.377(9) . ?
C25 H25 0.9500 . ?
C26 C27 1.426(8) . ?
C26 H26 0.9500 . ?
C27 O28 1.327(6) . ?
O28 Cu1 1.929(3) 3_666 ?
Cl1A O2A 1.405(5) . ?
Cl1A O3A 1.406(4) . ?
Cl1A O1A 1.417(5) . ?
Cl1A O4A 1.477(4) . ?
N1S C2S 1.1412(19) . ?
C2S C3S 1.4404(19) . ?
C3S H3S1 0.9599 . ?
C3S H3S2 0.9600 . ?
C3S H3S3 0.9600 . ?
N1S' C2S' 1.142(2) . ?
C2S' C3S' 1.441(2) . ?
C3S' H3S4 0.9601 . ?
C3S' H3S5 0.9601 . ?
C3S' H3S6 0.9600 . ?
N1T C2T 1.142(2) . ?
C2T C3T 1.441(2) . ?
C3T H3T1 0.9599 . ?
C3T H3T2 0.9600 . ?
C3T H3T3 0.9600 . ?
N1T' C2T' 1.143(2) . ?
C2T' C3T' 1.442(2) . ?
C3T' H3T4 0.9600 . ?
C3T' H3T5 0.9601 . ?
C3T' H3T6 0.9599 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N9 H9 N13 0.82(6) 2.17(6) 2.809(6) 134(5) .
N20 H20 N1S 0.88(6) 2.65(6) 3.005(13) 105(5) .
N20 H20 N1S' 0.88(6) 2.69(7) 3.15(3) 114(5) .
N20 H20 N1T 0.88(6) 2.73(7) 3.53(2) 150(6) .
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
O28 Cu1 O1 C2 -149.5(4) . . . . ?
O28 Cu1 O1 C2 30.5(4) 3_666 . . . ?
O28 Cu1 O1 Cu2 7.78(15) . . . . ?
O28 Cu1 O1 Cu2 -172.22(15) 3_666 . . . ?
O28 Cu2 O1 C2 152.3(4) . . . . ?
N9 Cu2 O1 C2 -29.1(4) . . . . ?
N1S Cu2 O1 C2 63.9(4) . . . . ?
N1S' Cu2 O1 C2 62.3(7) . . . . ?
O28 Cu2 O1 Cu1 -7.68(15) . . . 3_666 ?
N9 Cu2 O1 Cu1 170.96(17) . . . 3_666 ?
N1S Cu2 O1 Cu1 -96.1(3) . . . 3_666 ?
N1S' Cu2 O1 Cu1 -97.6(6) . . . 3_666 ?
O28 Cu2 O1 Cu1 -7.68(15) . . . . ?
N9 Cu2 O1 Cu1 170.96(17) . . . . ?
N1S Cu2 O1 Cu1 -96.1(3) . . . . ?
N1S' Cu2 O1 Cu1 -97.6(6) . . . . ?
Cu1 O1 C2 C7 -162.4(3) 3_666 . . . ?
Cu1 O1 C2 C7 -162.4(3) . . . . ?
Cu2 O1 C2 C7 44.4(5) . . . . ?
Cu1 O1 C2 C3 16.7(7) 3_666 . . . ?
Cu1 O1 C2 C3 16.7(7) . . . . ?
Cu2 O1 C2 C3 -136.5(4) . . . . ?
O1 C2 C3 C4 -179.3(5) . . . . ?
C7 C2 C3 C4 -0.2(7) . . . . ?
C2 C3 C4 C5 -1.1(8) . . . . ?
C3 C4 C5 C6 2.0(9) . . . . ?
C4 C5 C6 C7 -1.5(9) . . . . ?
C5 C6 C7 C2 0.2(8) . . . . ?
C5 C6 C7 C8 179.9(5) . . . . ?
O1 C2 C7 C6 179.8(4) . . . . ?
C3 C2 C7 C6 0.6(7) . . . . ?
O1 C2 C7 C8 0.1(7) . . . . ?
C3 C2 C7 C8 -179.0(4) . . . . ?
C6 C7 C8 N9 120.7(5) . . . . ?
C2 C7 C8 N9 -59.7(6) . . . . ?
C7 C8 N9 C10 -163.7(4) . . . . ?
C7 C8 N9 Cu2 65.3(4) . . . . ?
O1 Cu2 N9 C8 -23.9(3) . . . . ?
N20 Cu2 N9 C8 157.3(3) . . . . ?
N1S Cu2 N9 C8 -117.2(5) . . . . ?
N1S' Cu2 N9 C8 -121.8(7) . . . . ?
O1 Cu2 N9 C10 -150.8(4) . . . . ?
N20 Cu2 N9 C10 30.3(4) . . . . ?
N1S Cu2 N9 C10 115.9(5) . . . . ?
N1S' Cu2 N9 C10 111.3(7) . . . . ?
C8 N9 C10 C11 -178.3(4) . . . . ?
Cu2 N9 C10 C11 -50.6(5) . . . . ?
N9 C10 C11 C19 69.2(5) . . . . ?
N9 C10 C11 C12 -56.4(5) . . . . ?
N9 C10 C11 C18 -175.1(4) . . . . ?
C19 C11 C12 N13 -127.9(5) . . . . ?
C10 C11 C12 N13 -3.3(6) . . . . ?
C18 C11 C12 N13 113.9(5) . . . . ?
C19 C11 C12 C17 53.0(6) . . . . ?
C10 C11 C12 C17 177.6(5) . . . . ?
C18 C11 C12 C17 -65.2(7) . . . . ?
C17 C12 N13 C14 -0.8(8) . . . . ?
C11 C12 N13 C14 -179.9(5) . . . . ?
C12 N13 C14 C15 0.6(10) . . . . ?
N13 C14 C15 C16 -0.3(11) . . . . ?
C14 C15 C16 C17 0.3(10) . . . . ?
N13 C12 C17 C16 0.7(8) . . . . ?
C11 C12 C17 C16 179.8(5) . . . . ?
C15 C16 C17 C12 -0.5(9) . . . . ?
C10 C11 C19 N20 -73.0(7) . . . . ?
C12 C11 C19 N20 53.1(6) . . . . ?
C18 C11 C19 N20 172.1(5) . . . . ?
C11 C19 N20 C21 -175.7(5) . . . . ?
C11 C19 N20 Cu2 58.3(6) . . . . ?
O28 Cu2 N20 C19 144.8(3) . . . . ?
N9 Cu2 N20 C19 -34.0(4) . . . . ?
N1S Cu2 N20 C19 -126.3(4) . . . . ?
N1S' Cu2 N20 C19 -124.0(7) . . . . ?
O28 Cu2 N20 C21 18.2(4) . . . . ?
N9 Cu2 N20 C21 -160.7(4) . . . . ?
N1S Cu2 N20 C21 107.1(5) . . . . ?
N1S' Cu2 N20 C21 109.4(8) . . . . ?
C19 N20 C21 C22 166.9(5) . . . . ?
Cu2 N20 C21 C22 -63.9(6) . . . . ?
N20 C21 C22 C27 64.3(6) . . . . ?
N20 C21 C22 C23 -116.4(6) . . . . ?
C27 C22 C23 C24 1.3(9) . . . . ?
C21 C22 C23 C24 -178.0(6) . . . . ?
C22 C23 C24 C25 -0.1(11) . . . . ?
C23 C24 C25 C26 -0.8(11) . . . . ?
C24 C25 C26 C27 0.3(9) . . . . ?
C23 C22 C27 O28 177.8(5) . . . . ?
C21 C22 C27 O28 -2.8(7) . . . . ?
C23 C22 C27 C26 -1.7(7) . . . . ?
C21 C22 C27 C26 177.6(5) . . . . ?
C25 C26 C27 O28 -178.6(5) . . . . ?
C25 C26 C27 C22 0.9(8) . . . . ?
C22 C27 O28 Cu1 170.2(3) . . . 3_666 ?
C26 C27 O28 Cu1 -10.2(7) . . . 3_666 ?
C22 C27 O28 Cu1 170.2(3) . . . . ?
C26 C27 O28 Cu1 -10.2(7) . . . . ?
C22 C27 O28 Cu2 -47.6(6) . . . . ?
C26 C27 O28 Cu2 132.0(4) . . . . ?
O1 Cu1 O28 C27 139.9(4) . . . . ?
O1 Cu1 O28 C27 -40.1(4) 3_666 . . . ?
O1 Cu1 O28 Cu2 -7.75(15) . . . . ?
O1 Cu1 O28 Cu2 172.25(15) 3_666 . . . ?
O1 Cu2 O28 C27 -143.7(4) . . . . ?
N20 Cu2 O28 C27 34.9(4) . . . . ?
N1S Cu2 O28 C27 -50.3(5) . . . . ?
N1S' Cu2 O28 C27 -46.0(7) . . . . ?
O1 Cu2 O28 Cu1 7.67(15) . . . 3_666 ?
N20 Cu2 O28 Cu1 -173.7(2) . . . 3_666 ?
N1S Cu2 O28 Cu1 101.1(4) . . . 3_666 ?
N1S' Cu2 O28 Cu1 105.3(7) . . . 3_666 ?
O1 Cu2 O28 Cu1 7.67(15) . . . . ?
N20 Cu2 O28 Cu1 -173.7(2) . . . . ?
N1S Cu2 O28 Cu1 101.1(4) . . . . ?
N1S' Cu2 O28 Cu1 105.3(7) . . . . ?
O1 Cu2 N1S C2S 82.9(18) . . . . ?
O28 Cu2 N1S C2S 5.4(18) . . . . ?
N9 Cu2 N1S C2S 176.0(18) . . . . ?
N20 Cu2 N1S C2S -87.5(18) . . . . ?
O1 Cu2 N1S' C2S' 132(3) . . . . ?
O28 Cu2 N1S' C2S' 54(3) . . . . ?
N9 Cu2 N1S' C2S' -135(3) . . . . ?
N20 Cu2 N1S' C2S' -38(3) . . . . ?
