#------------------------------------------------------------------------------
#$Date: 2016-03-21 17:40:03 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178789 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/43/4104356.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_4104356
loop_
_publ_author_name
'Jian-Rong Li'
'Daren J. Timmons'
'Hong-Cai Zhou'
_publ_contact_author
;
Hong-Cai Zhou
Department of Chemistry, Texas A&M University, 
PO Box 30012, College Station, TX 77842-3012, USA
;
_publ_contact_author_email       zhou@mail.chem.tamu.edu
_publ_section_title
;
 Interconversion between Molecular Polyhedra and Metal-Organic Frameworks
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              6368
_journal_page_last               6369
_journal_paper_doi               10.1021/ja901731z
_journal_volume                  131
_journal_year                    2009
_chemical_formula_sum            'C198 H126 Cu12 N18 O54'
_chemical_formula_weight         4383.65
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           148
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_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                120.00
_cell_formula_units_Z            3
_cell_length_a                   25.293(8)
_cell_length_b                   25.293(8)
_cell_length_c                   54.096(17)
_cell_measurement_reflns_used    1853
_cell_measurement_temperature    213(2)
_cell_measurement_theta_max      23.263
_cell_measurement_theta_min      2.393
_cell_volume                     29971(16)
_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      213(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'BRUKE SMART APEX'
_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  0.1252
_diffrn_reflns_av_sigmaI/netI    0.2165
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       54
_diffrn_reflns_limit_l_min       -63
_diffrn_reflns_number            35068
_diffrn_reflns_theta_full        25.38
_diffrn_reflns_theta_max         25.38
_diffrn_reflns_theta_min         1.00
_exptl_absorpt_coefficient_mu    0.667
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.9723
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    0.729
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             6660
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.14
_refine_diff_density_max         1.036
_refine_diff_density_min         -0.419
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.752
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     414
_refine_ls_number_reflns         12132
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.752
_refine_ls_R_factor_all          0.1416
_refine_ls_R_factor_gt           0.0656
_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)+(0.0779P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1660
_refine_ls_wR_factor_ref         0.1874
_reflns_number_gt                4165
_reflns_number_total             12132
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            ja901731z_si_002_3.cif
_cod_data_source_block           3
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               4104356
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
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
Cu1 Cu 0.54575(3) 0.52069(3) 0.064219(14) 0.0485(2) Uani 1 1 d .
Cu2 Cu 0.48846(3) 0.56064(3) 0.092692(13) 0.0477(2) Uani 1 1 d .
O1 O 0.51384(16) 0.45321(16) 0.08884(8) 0.0584(11) Uani 1 1 d .
O2 O 0.46009(15) 0.48449(16) 0.11181(8) 0.0622(11) Uani 1 1 d .
O3 O 0.23512(16) 0.28458(16) 0.24804(8) 0.0590(11) Uani 1 1 d .
O4 O 0.26306(16) 0.36516(16) 0.22201(8) 0.0611(11) Uani 1 1 d .
O5 O 0.46731(15) 0.47949(16) 0.04684(8) 0.0630(12) Uani 1 1 d .
O6 O 0.42018(15) 0.51744(16) 0.06969(8) 0.0560(11) Uani 1 1 d .
O7 O 0.02711(15) 0.43165(15) 0.04435(7) 0.0565(11) Uani 1 1 d .
O8 O 0.10722(15) 0.47727(16) 0.06947(8) 0.0597(11) Uani 1 1 d .
O10 O 0.4462(3) 0.5984(3) 0.11579(16) 0.192(3) Uani 1 1 d .
N1 N 0.3977(2) 0.2453(2) 0.16966(11) 0.0848(19) Uani 1 1 d .
H1 H 0.4055 0.2155 0.1708 0.102 Uiso 1 1 calc R
N2 N 0.2160(2) 0.3764(2) -0.00975(10) 0.0726(16) Uani 1 1 d .
H2 H 0.2087 0.3573 -0.0238 0.087 Uiso 1 1 calc R
N3 N 0.5881(2) 0.48132(19) 0.04111(9) 0.0459(12) Uani 1 1 d .
C1 C 0.4793(2) 0.4474(2) 0.10645(12) 0.0510(16) Uani 1 1 d .
C2 C 0.4582(2) 0.3943(2) 0.12263(12) 0.0535(16) Uani 1 1 d .
C3 C 0.4781(2) 0.3509(3) 0.11820(12) 0.0562(16) Uani 1 1 d .
H3 H 0.5050 0.3578 0.1050 0.067 Uiso 1 1 calc R
C4 C 0.4595(3) 0.3006(3) 0.13226(13) 0.0704(19) Uani 1 1 d .
H4 H 0.4730 0.2728 0.1289 0.084 Uiso 1 1 calc R
C5 C 0.4213(3) 0.2909(3) 0.15119(14) 0.070(2) Uani 1 1 d .
C6 C 0.3990(3) 0.3334(2) 0.15779(13) 0.0606(18) Uani 1 1 d .
C7 C 0.4180(2) 0.3837(2) 0.14184(11) 0.0551(16) Uani 1 1 d .
H7 H 0.4030 0.4107 0.1443 0.066 Uiso 1 1 calc R
C8 C 0.3281(2) 0.3275(2) 0.19298(11) 0.0499(15) Uani 1 1 d .
H8 H 0.3268 0.3629 0.1887 0.060 Uiso 1 1 calc R
C9 C 0.3610(3) 0.3091(2) 0.17877(12) 0.0594(17) Uani 1 1 d .
C10 C 0.3611(3) 0.2545(3) 0.18539(14) 0.079(2) Uani 1 1 d .
C11 C 0.3290(3) 0.2205(3) 0.20622(14) 0.086(2) Uani 1 1 d .
H11 H 0.3297 0.1851 0.2109 0.104 Uiso 1 1 calc R
C12 C 0.2978(3) 0.2402(3) 0.21886(14) 0.079(2) Uani 1 1 d .
H12 H 0.2747 0.2170 0.2324 0.095 Uiso 1 1 calc R
C13 C 0.2973(3) 0.2945(3) 0.21311(12) 0.0599(17) Uani 1 1 d .
C14 C 0.2617(2) 0.3155(3) 0.22953(13) 0.0574(17) Uani 1 1 d .
C15 C 0.4230(2) 0.4866(2) 0.05207(11) 0.0460(15) Uani 1 1 d .
C16 C 0.3682(2) 0.4569(2) 0.03507(11) 0.0479(14) Uani 1 1 d .
C17 C 0.3723(3) 0.4279(3) 0.01455(12) 0.0556(16) Uani 1 1 d .
H17 H 0.4080 0.4261 0.0118 0.067 Uiso 1 1 calc R
C18 C 0.3230(3) 0.3999(3) -0.00304(14) 0.077(2) Uani 1 1 d .
H18 H 0.3264 0.3825 -0.0179 0.093 Uiso 1 1 calc R
C19 C 0.2687(3) 0.4004(3) 0.00366(14) 0.0667(19) Uani 1 1 d .
C20 C 0.2657(2) 0.4300(2) 0.02548(11) 0.0504(15) Uani 1 1 d .
C21 C 0.3166(2) 0.4584(2) 0.04056(11) 0.0496(15) Uani 1 1 d .
H21 H 0.3155 0.4791 0.0548 0.060 Uiso 1 1 calc R
C22 C 0.1746(2) 0.4428(2) 0.04022(11) 0.0458(14) Uani 1 1 d .
H22 H 0.1942 0.4671 0.0541 0.055 Uiso 1 1 calc R
C23 C 0.2050(2) 0.4230(2) 0.02569(12) 0.0512(16) Uani 1 1 d .
C24 C 0.1766(3) 0.3887(3) 0.00364(13) 0.0634(17) Uani 1 1 d .
C25 C 0.1156(3) 0.3718(3) -0.00213(13) 0.0701(19) Uani 1 1 d .
H25 H 0.0957 0.3485 -0.0162 0.084 Uiso 1 1 calc R
C26 C 0.0869(2) 0.3918(3) 0.01431(12) 0.0553(16) Uani 1 1 d .
H26 H 0.0460 0.3803 0.0113 0.066 Uiso 1 1 calc R
C27 C 0.1154(2) 0.4279(2) 0.03495(11) 0.0465(14) Uani 1 1 d .
C28 C 0.0809(3) 0.4476(2) 0.05084(12) 0.0508(16) Uani 1 1 d .
C29 C 0.5599(3) 0.4505(3) 0.02211(15) 0.080(2) Uani 1 1 d .
H29 H 0.5216 0.4463 0.0186 0.096 Uiso 1 1 calc R
C30 C 0.5825(3) 0.4209(3) 0.00530(14) 0.079(2) Uani 1 1 d .
H30 H 0.5615 0.3996 -0.0090 0.095 Uiso 1 1 calc R
C31 C 0.6373(4) 0.4272(3) 0.01242(16) 0.105(3) Uiso 1 1 d .
H31 H 0.6548 0.4093 0.0026 0.126 Uiso 1 1 calc R
C32 C 0.6687(4) 0.4598(3) 0.03409(17) 0.113(3) Uiso 1 1 d .
H32 H 0.7062 0.4641 0.0391 0.136 Uiso 1 1 calc R
C33 C 0.6388(3) 0.4852(3) 0.04737(13) 0.080(2) Uani 1 1 d .
H33 H 0.6575 0.5067 0.0619 0.096 Uiso 1 1 calc R
H10A H 0.4130 0.5963 0.1118 0.096 Uiso 1 1 d R
H10B H 0.4620 0.6289 0.1259 0.096 Uiso 1 1 d R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
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
O5 Cu1 O3 169.51(15) . 15
O5 Cu1 O1 89.79(16) . .
O3 Cu1 O1 89.59(17) 15 .
O5 Cu1 O7 88.83(15) . 2_665
O3 Cu1 O7 89.44(16) 15 2_665
O1 Cu1 O7 167.14(15) . 2_665
O5 Cu1 N3 94.57(17) . .
O3 Cu1 N3 95.91(17) 15 .
O1 Cu1 N3 94.20(16) . .
O7 Cu1 N3 98.66(16) 2_665 .
O5 Cu1 Cu2 83.09(11) . .
O3 Cu1 Cu2 86.44(11) 15 .
O1 Cu1 Cu2 82.69(11) . .
O7 Cu1 Cu2 84.45(11) 2_665 .
N3 Cu1 Cu2 176.10(12) . .
O4 Cu2 O6 167.97(16) 15 .
O4 Cu2 O8 91.35(16) 15 2_665
O6 Cu2 O8 87.96(16) . 2_665
O4 Cu2 O2 88.56(16) 15 .
O6 Cu2 O2 89.97(16) . .
O8 Cu2 O2 169.64(16) 2_665 .
O4 Cu2 O10 95.0(2) 15 .
O6 Cu2 O10 97.0(2) . .
O8 Cu2 O10 94.0(2) 2_665 .
O2 Cu2 O10 96.3(2) . .
O4 Cu2 Cu1 82.84(11) 15 .
O6 Cu2 Cu1 85.14(11) . .
O8 Cu2 Cu1 83.52(11) 2_665 .
O2 Cu2 Cu1 86.19(11) . .
O10 Cu2 Cu1 176.7(2) . .
C1 O1 Cu1 124.8(3) . .
C1 O2 Cu2 120.4(4) . .
C14 O3 Cu1 119.9(4) . 14_455
C14 O4 Cu2 123.2(4) . 14_455
C15 O5 Cu1 123.8(4) . .
C15 O6 Cu2 121.4(3) . .
C28 O7 Cu1 121.4(4) . 3_565
C28 O8 Cu2 124.3(4) . 3_565
Cu2 O10 H10A 121.5 . .
Cu2 O10 H10B 130.9 . .
H10A O10 H10B 102.8 . .
C10 N1 C5 110.3(5) . .
C10 N1 H1 124.9 . .
C5 N1 H1 124.9 . .
C19 N2 C24 105.9(5) . .
C19 N2 H2 127.0 . .
C24 N2 H2 127.0 . .
C29 N3 C33 119.5(5) . .
C29 N3 Cu1 119.4(4) . .
C33 N3 Cu1 120.9(4) . .
O1 C1 O2 125.6(5) . .
O1 C1 C2 118.5(5) . .
O2 C1 C2 115.9(5) . .
C7 C2 C3 118.8(5) . .
C7 C2 C1 121.5(5) . .
C3 C2 C1 119.7(5) . .
C4 C3 C2 122.4(6) . .
C4 C3 H3 118.8 . .
C2 C3 H3 118.8 . .
C5 C4 C3 118.7(6) . .
C5 C4 H4 120.6 . .
C3 C4 H4 120.6 . .
C4 C5 N1 131.1(6) . .
C4 C5 C6 123.4(6) . .
N1 C5 C6 105.3(6) . .
C7 C6 C9 137.4(5) . .
C7 C6 C5 115.1(6) . .
C9 C6 C5 107.4(5) . .
C2 C7 C6 121.4(5) . .
C2 C7 H7 119.3 . .
C6 C7 H7 119.3 . .
C13 C8 C9 119.9(5) . .
C13 C8 H8 120.0 . .
C9 C8 H8 120.0 . .
C8 C9 C6 134.2(5) . .
C8 C9 C10 118.8(6) . .
C6 C9 C10 107.1(5) . .
N1 C10 C11 129.1(6) . .
N1 C10 C9 109.8(6) . .
C11 C10 C9 120.9(6) . .
C12 C11 C10 117.2(6) . .
C12 C11 H11 121.4 . .
C10 C11 H11 121.4 . .
C11 C12 C13 123.5(6) . .
C11 C12 H12 118.3 . .
C13 C12 H12 118.3 . .
C8 C13 C12 119.6(5) . .
C8 C13 C14 120.4(5) . .
C12 C13 C14 120.0(5) . .
O3 C14 O4 127.1(5) . .
O3 C14 C13 118.3(5) . .
O4 C14 C13 114.5(5) . .
O5 C15 O6 126.3(5) . .
O5 C15 C16 117.1(5) . .
O6 C15 C16 116.6(5) . .
C21 C16 C17 121.8(5) . .
C21 C16 C15 120.5(5) . .
C17 C16 C15 117.7(5) . .
C16 C17 C18 121.5(5) . .
C16 C17 H17 119.2 . .
C18 C17 H17 119.2 . .
C19 C18 C17 115.3(6) . .
C19 C18 H18 122.4 . .
C17 C18 H18 122.4 . .
N2 C19 C20 112.1(5) . .
N2 C19 C18 126.3(6) . .
C20 C19 C18 121.5(6) . .
C21 C20 C19 118.7(5) . .
C21 C20 C23 135.3(5) . .
C19 C20 C23 105.9(5) . .
C16 C21 C20 121.0(5) . .
C16 C21 H21 119.5 . .
C20 C21 H21 119.5 . .
C23 C22 C27 121.1(5) . .
C23 C22 H22 119.4 . .
C27 C22 H22 119.4 . .
C22 C23 C24 119.9(5) . .
C22 C23 C20 135.8(6) . .
C24 C23 C20 104.2(5) . .
N2 C24 C25 127.9(6) . .
N2 C24 C23 111.8(5) . .
C25 C24 C23 120.3(6) . .
C26 C25 C24 115.9(6) . .
C26 C25 H25 122.1 . .
C24 C25 H25 122.1 . .
C27 C26 C25 123.9(5) . .
C27 C26 H26 118.0 . .
C25 C26 H26 118.0 . .
C22 C27 C26 118.6(5) . .
C22 C27 C28 122.0(5) . .
C26 C27 C28 119.3(5) . .
O8 C28 O7 126.1(6) . .
O8 C28 C27 116.8(5) . .
O7 C28 C27 117.0(5) . .
N3 C29 C30 125.0(6) . .
N3 C29 H29 117.5 . .
C30 C29 H29 117.5 . .
C31 C30 C29 113.4(7) . .
C31 C30 H30 123.3 . .
C29 C30 H30 123.3 . .
C30 C31 C32 122.6(8) . .
C30 C31 H31 118.7 . .
C32 C31 H31 118.7 . .
C33 C32 C31 114.3(8) . .
C33 C32 H32 122.8 . .
C31 C32 H32 122.8 . .
N3 C33 C32 125.1(7) . .
N3 C33 H33 117.5 . .
C32 C33 H33 117.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O5 1.959(4) .
Cu1 O3 1.960(4) 15
Cu1 O1 1.990(4) .
Cu1 O7 1.995(4) 2_665
Cu1 N3 2.183(4) .
Cu1 Cu2 2.6377(10) .
Cu2 O4 1.949(4) 15
Cu2 O6 1.959(4) .
Cu2 O8 1.971(4) 2_665
Cu2 O2 1.978(4) .
Cu2 O10 2.153(6) .
O1 C1 1.250(6) .
O2 C1 1.287(6) .
O3 C14 1.241(7) .
O3 Cu1 1.960(4) 14_455
O4 C14 1.304(6) .
O4 Cu2 1.949(4) 14_455
O5 C15 1.254(5) .
O6 C15 1.256(6) .
O7 C28 1.261(6) .
O7 Cu1 1.994(4) 3_565
O8 C28 1.234(6) .
O8 Cu2 1.971(4) 3_565
O10 H10A 0.8436 .
O10 H10B 0.8625 .
N1 C10 1.362(7) .
N1 C5 1.414(8) .
N1 H1 0.8700 .
N2 C19 1.364(7) .
N2 C24 1.387(7) .
N2 H2 0.8700 .
N3 C29 1.272(7) .
N3 C33 1.282(6) .
C1 C2 1.462(7) .
C2 C7 1.384(7) .
C2 C3 1.437(7) .
C3 C4 1.349(7) .
C3 H3 0.9400 .
C4 C5 1.344(8) .
C4 H4 0.9400 .
C5 C6 1.485(7) .
C6 C7 1.408(7) .
C6 C9 1.414(8) .
C7 H7 0.9400 .
C8 C13 1.356(7) .
C8 C9 1.374(7) .
C8 H8 0.9400 .
C9 C10 1.427(7) .
C10 C11 1.404(8) .
C11 C12 1.315(8) .
C11 H11 0.9400 .
C12 C13 1.413(7) .
C12 H12 0.9400 .
C13 C14 1.537(8) .
C15 C16 1.513(7) .
C16 C21 1.356(6) .
C16 C17 1.363(7) .
C17 C18 1.441(8) .
C17 H17 0.9400 .
C18 C19 1.426(7) .
C18 H18 0.9400 .
C19 C20 1.421(8) .
C20 C21 1.385(7) .
C20 C23 1.454(7) .
C21 H21 0.9400 .
C22 C23 1.359(7) .
C22 C27 1.379(6) .
C22 H22 0.9400 .
C23 C24 1.438(8) .
C24 C25 1.414(7) .
C25 C26 1.394(8) .
C25 H25 0.9400 .
C26 C27 1.393(7) .
C26 H26 0.9400 .
C27 C28 1.477(7) .
C29 C30 1.464(8) .
C29 H29 0.9400 .
C30 C31 1.366(9) .
C30 H30 0.9400 .
C31 C32 1.426(10) .
C31 H31 0.9400 .
C32 C33 1.409(9) .
C32 H32 0.9400 .
C33 H33 0.9400 .
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_4
O5 Cu1 Cu2 O4 175.96(17) . 15
O3 Cu1 Cu2 O4 -4.76(17) 15 15
O1 Cu1 Cu2 O4 85.28(16) . 15
O7 Cu1 Cu2 O4 -94.55(16) 2_665 15
N3 Cu1 Cu2 O4 123(2) . 15
O5 Cu1 Cu2 O6 -3.36(16) . .
O3 Cu1 Cu2 O6 175.91(17) 15 .
O1 Cu1 Cu2 O6 -94.04(16) . .
O7 Cu1 Cu2 O6 86.13(16) 2_665 .
N3 Cu1 Cu2 O6 -57(2) . .
O5 Cu1 Cu2 O8 -91.85(17) . 2_665
O3 Cu1 Cu2 O8 87.43(17) 15 2_665
O1 Cu1 Cu2 O8 177.47(16) . 2_665
O7 Cu1 Cu2 O8 -2.36(16) 2_665 2_665
N3 Cu1 Cu2 O8 -145(2) . 2_665
O5 Cu1 Cu2 O2 86.94(16) . .
O3 Cu1 Cu2 O2 -93.79(17) 15 .
O1 Cu1 Cu2 O2 -3.74(16) . .
O7 Cu1 Cu2 O2 176.43(16) 2_665 .
N3 Cu1 Cu2 O2 34(2) . .
O5 Cu1 Cu2 O10 -134(4) . .
O3 Cu1 Cu2 O10 46(4) 15 .
O1 Cu1 Cu2 O10 136(4) . .
O7 Cu1 Cu2 O10 -44(4) 2_665 .
N3 Cu1 Cu2 O10 173(5) . .
O5 Cu1 O1 C1 -79.0(5) . .
O3 Cu1 O1 C1 90.5(5) 15 .
O7 Cu1 O1 C1 4.8(10) 2_665 .
N3 Cu1 O1 C1 -173.6(5) . .
Cu2 Cu1 O1 C1 4.1(4) . .
O4 Cu2 O2 C1 -78.1(4) 15 .
O6 Cu2 O2 C1 90.0(4) . .
O8 Cu2 O2 C1 11.6(11) 2_665 .
O10 Cu2 O2 C1 -173.0(5) . .
Cu1 Cu2 O2 C1 4.8(4) . .
O3 Cu1 O5 C15 1.0(12) 15 .
O1 Cu1 O5 C15 87.6(4) . .
O7 Cu1 O5 C15 -79.6(4) 2_665 .
N3 Cu1 O5 C15 -178.2(4) . .
Cu2 Cu1 O5 C15 5.0(4) . .
O4 Cu2 O6 C15 -0.2(10) 15 .
O8 Cu2 O6 C15 86.7(4) 2_665 .
O2 Cu2 O6 C15 -83.1(4) . .
O10 Cu2 O6 C15 -179.5(4) . .
Cu1 Cu2 O6 C15 3.0(4) . .
O5 Cu1 N3 C29 7.6(5) . .
O3 Cu1 N3 C29 -172.3(5) 15 .
O1 Cu1 N3 C29 97.7(5) . .
O7 Cu1 N3 C29 -81.9(5) 2_665 .
Cu2 Cu1 N3 C29 61(2) . .
O5 Cu1 N3 C33 -167.5(5) . .
O3 Cu1 N3 C33 12.6(5) 15 .
O1 Cu1 N3 C33 -77.4(5) . .
O7 Cu1 N3 C33 103.0(5) 2_665 .
Cu2 Cu1 N3 C33 -114(2) . .
Cu1 O1 C1 O2 -1.7(8) . .
Cu1 O1 C1 C2 178.3(4) . .
Cu2 O2 C1 O1 -3.5(8) . .
Cu2 O2 C1 C2 176.6(4) . .
O1 C1 C2 C7 -177.3(5) . .
O2 C1 C2 C7 2.6(8) . .
O1 C1 C2 C3 0.9(8) . .
O2 C1 C2 C3 -179.2(5) . .
C7 C2 C3 C4 -0.8(9) . .
C1 C2 C3 C4 -179.0(6) . .
C2 C3 C4 C5 -0.4(10) . .
C3 C4 C5 N1 -175.5(6) . .
C3 C4 C5 C6 -1.0(11) . .
C10 N1 C5 C4 178.9(7) . .
C10 N1 C5 C6 3.8(8) . .
C4 C5 C6 C7 3.5(10) . .
N1 C5 C6 C7 179.1(5) . .
C4 C5 C6 C9 -178.9(6) . .
N1 C5 C6 C9 -3.2(7) . .
C3 C2 C7 C6 3.5(9) . .
C1 C2 C7 C6 -178.3(5) . .
C9 C6 C7 C2 178.7(7) . .
C5 C6 C7 C2 -4.6(9) . .
C13 C8 C9 C6 -177.1(7) . .
C13 C8 C9 C10 1.2(9) . .
C7 C6 C9 C8 -3.1(14) . .
C5 C6 C9 C8 -180.0(7) . .
C7 C6 C9 C10 178.4(7) . .
C5 C6 C9 C10 1.6(7) . .
C5 N1 C10 C11 -179.6(7) . .
C5 N1 C10 C9 -2.9(8) . .
C8 C9 C10 N1 -178.0(6) . .
C6 C9 C10 N1 0.8(8) . .
C8 C9 C10 C11 -1.0(10) . .
C6 C9 C10 C11 177.7(7) . .
N1 C10 C11 C12 178.1(8) . .
C9 C10 C11 C12 1.7(11) . .
C10 C11 C12 C13 -2.7(12) . .
C9 C8 C13 C12 -2.0(9) . .
C9 C8 C13 C14 178.4(5) . .
C11 C12 C13 C8 3.0(11) . .
C11 C12 C13 C14 -177.5(7) . .
Cu1 O3 C14 O4 1.4(8) 14_455 .
Cu1 O3 C14 C13 -178.5(4) 14_455 .
Cu2 O4 C14 O3 5.1(8) 14_455 .
Cu2 O4 C14 C13 -175.0(4) 14_455 .
C8 C13 C14 O3 -178.7(6) . .
C12 C13 C14 O3 1.8(9) . .
C8 C13 C14 O4 1.4(8) . .
C12 C13 C14 O4 -178.1(6) . .
Cu1 O5 C15 O6 -4.5(8) . .
Cu1 O5 C15 C16 173.4(3) . .
Cu2 O6 C15 O5 -0.2(8) . .
Cu2 O6 C15 C16 -178.1(3) . .
O5 C15 C16 C21 174.7(5) . .
O6 C15 C16 C21 -7.1(8) . .
O5 C15 C16 C17 -3.9(8) . .
O6 C15 C16 C17 174.2(5) . .
C21 C16 C17 C18 3.2(9) . .
C15 C16 C17 C18 -178.2(5) . .
C16 C17 C18 C19 -5.1(9) . .
C24 N2 C19 C20 -1.6(7) . .
C24 N2 C19 C18 -178.7(6) . .
C17 C18 C19 N2 -179.4(6) . .
C17 C18 C19 C20 3.8(9) . .
N2 C19 C20 C21 -177.8(5) . .
C18 C19 C20 C21 -0.6(9) . .
N2 C19 C20 C23 0.8(7) . .
C18 C19 C20 C23 178.0(6) . .
C17 C16 C21 C20 0.4(9) . .
C15 C16 C21 C20 -178.3(5) . .
C19 C20 C21 C16 -1.6(8) . .
C23 C20 C21 C16 -179.7(6) . .
C27 C22 C23 C24 3.6(8) . .
C27 C22 C23 C20 179.2(6) . .
C21 C20 C23 C22 2.5(12) . .
C19 C20 C23 C22 -175.7(6) . .
C21 C20 C23 C24 178.6(6) . .
C19 C20 C23 C24 0.4(6) . .
C19 N2 C24 C25 -178.2(6) . .
C19 N2 C24 C23 1.9(7) . .
C22 C23 C24 N2 175.4(5) . .
C20 C23 C24 N2 -1.4(7) . .
C22 C23 C24 C25 -4.5(9) . .
C20 C23 C24 C25 178.6(5) . .
N2 C24 C25 C26 -178.2(6) . .
C23 C24 C25 C26 1.7(9) . .
C24 C25 C26 C27 1.9(9) . .
C23 C22 C27 C26 0.0(8) . .
C23 C22 C27 C28 178.4(5) . .
C25 C26 C27 C22 -2.9(9) . .
C25 C26 C27 C28 178.7(5) . .
Cu2 O8 C28 O7 -4.1(8) 3_565 .
Cu2 O8 C28 C27 177.3(3) 3_565 .
Cu1 O7 C28 O8 0.7(8) 3_565 .
Cu1 O7 C28 C27 179.3(3) 3_565 .
C22 C27 C28 O8 -1.4(8) . .
C26 C27 C28 O8 177.0(5) . .
C22 C27 C28 O7 179.9(5) . .
C26 C27 C28 O7 -1.8(8) . .
C33 N3 C29 C30 -3.9(10) . .
Cu1 N3 C29 C30 -179.0(5) . .
N3 C29 C30 C31 2.5(10) . .
C29 C30 C31 C32 -0.3(11) . .
C30 C31 C32 C33 -0.4(12) . .
C29 N3 C33 C32 3.0(11) . .
Cu1 N3 C33 C32 178.1(6) . .
C31 C32 C33 N3 -0.9(11) . .
