#------------------------------------------------------------------------------
#$Date: 2016-03-21 17:04:53 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178767 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/21/4102109.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_4102109
loop_
_publ_author_name
'Satoshi Takamizawa'
'Ei-ichi Nataka'
'Takamasa Akatsuka'
'Ryosuke Miyake'
'Yoshiki Kakizaki'
'Hirotoshi Takeuchi'
'Goro Maruta'
'Sadamu Takeda'
_publ_section_title
;
 Crystal Transformation and Host Molecular Motions in CO2 Adsorption
 Process of a Metal Benzoate Pyrazine (MII= Rh, Cu)
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              3783
_journal_page_last               3792
_journal_paper_doi               10.1021/ja9091598
_journal_volume                  132
_journal_year                    2010
_chemical_formula_sum            'C33 H26 Cu2 N2 O8'
_chemical_formula_weight         705.66
_chemical_name_systematic
; 
 ? 
;
_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                80.792(8)
_cell_angle_beta                 82.183(7)
_cell_angle_gamma                87.447(7)
_cell_formula_units_Z            2
_cell_length_a                   10.401(4)
_cell_length_b                   10.481(4)
_cell_length_c                   15.710(5)
_cell_measurement_temperature    298
_cell_volume                     1674.4(11)
_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      298
_diffrn_detector_area_resol_mean 8.366
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_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  0.0516
_diffrn_reflns_av_sigmaI/netI    0.0852
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            6285
_diffrn_reflns_theta_full        20.81
_diffrn_reflns_theta_max         20.81
_diffrn_reflns_theta_min         1.32
_exptl_absorpt_coefficient_mu    1.320
_exptl_absorpt_correction_T_max  0.9369
_exptl_absorpt_correction_T_min  0.7337
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
SADABS; sheldrick, 1996
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.400
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             718
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.911
_refine_diff_density_min         -0.642
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     418
_refine_ls_number_reflns         3488
_refine_ls_number_restraints     264
_refine_ls_restrained_S_all      1.095
_refine_ls_R_factor_all          0.1004
_refine_ls_R_factor_gt           0.0697
_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)+(0.0904P)²+1.2139P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1637
_refine_ls_wR_factor_ref         0.1792
_reflns_number_gt                2488
_reflns_number_total             3488
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja9091598_si_001_10.cif
_cod_data_source_block           303361_2b_298K
_cod_original_cell_volume        1674.3(10)
_cod_database_code               4102109
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 0.5963(9) 0.2991(10) 0.4409(6) 0.047(2) Uani 1 1 d U . .
C2 C 0.6552(9) 0.1838(10) 0.4058(6) 0.051(2) Uani 1 1 d U . .
C3 C 0.6555(11) 0.0673(10) 0.4575(7) 0.063(3) Uani 1 1 d U . .
H3 H 0.6151 0.0581 0.5146 0.076 Uiso 1 1 calc R . .
C4 C 0.7165(11) -0.0381(12) 0.4247(7) 0.075(3) Uani 1 1 d U . .
H4 H 0.7174 -0.1182 0.4601 0.090 Uiso 1 1 calc R . .
C5 C 0.7742(12) -0.0255(12) 0.3424(7) 0.079(3) Uani 1 1 d U . .
H5 H 0.8186 -0.0958 0.3218 0.095 Uiso 1 1 calc R . .
C6 C 0.7684(12) 0.0898(12) 0.2884(8) 0.080(3) Uani 1 1 d U . .
H6 H 0.8040 0.0967 0.2303 0.096 Uiso 1 1 calc R . .
C7 C 0.7099(11) 0.1955(11) 0.3203(7) 0.068(3) Uani 1 1 d U . .
H7 H 0.7072 0.2748 0.2841 0.082 Uiso 1 1 calc R . .
C8 C 0.2996(11) 0.4668(11) 0.4342(8) 0.063(3) Uani 1 1 d U . .
C9 C 0.1872(13) 0.4415(13) 0.3899(10) 0.088(3) Uani 1 1 d U . .
C10 C 0.1944(14) 0.4753(15) 0.3023(10) 0.111(4) Uani 1 1 d U . .
H10 H 0.2661 0.5214 0.2735 0.134 Uiso 1 1 calc R . .
C11 C 0.1000(17) 0.4450(17) 0.2515(13) 0.135(4) Uani 1 1 d U . .
H11 H 0.1064 0.4683 0.1914 0.162 Uiso 1 1 calc R . .
C12 C 0.0013(18) 0.3794(18) 0.2996(14) 0.143(4) Uani 1 1 d U . .
H12 H -0.0627 0.3566 0.2692 0.172 Uiso 1 1 calc R . .
C13 C -0.0181(17) 0.3409(17) 0.3895(12) 0.136(4) Uani 1 1 d U . .
H13 H -0.0918 0.2981 0.4182 0.164 Uiso 1 1 calc R . .
C14 C 0.0852(14) 0.3727(15) 0.4342(11) 0.114(4) Uani 1 1 d U . .
H14 H 0.0819 0.3460 0.4938 0.137 Uiso 1 1 calc R . .
C15 C -0.1256(11) -0.0432(10) 0.8807(7) 0.054(2) Uani 1 1 d U . .
C16 C -0.1942(11) -0.0682(11) 0.8095(7) 0.066(3) Uani 1 1 d U . .
C17 C -0.1435(14) -0.0283(14) 0.7266(8) 0.102(3) Uani 1 1 d U . .
H17 H -0.0671 0.0179 0.7149 0.123 Uiso 1 1 calc R . .
C18 C -0.2055(15) -0.0559(16) 0.6569(9) 0.119(4) Uani 1 1 d U . .
H18 H -0.1734 -0.0256 0.5994 0.142 Uiso 1 1 calc R . .
C19 C -0.3178(14) -0.1310(15) 0.6782(9) 0.111(4) Uani 1 1 d U . .
H19 H -0.3607 -0.1516 0.6342 0.133 Uiso 1 1 calc R . .
C20 C -0.3623(13) -0.1721(13) 0.7598(8) 0.088(3) Uani 1 1 d U . .
H20 H -0.4377 -0.2196 0.7735 0.106 Uiso 1 1 calc R . .
C21 C -0.2980(12) -0.1450(12) 0.8244(7) 0.076(3) Uani 1 1 d U . .
H21 H -0.3271 -0.1811 0.8814 0.091 Uiso 1 1 calc R . .
C22 C 0.1343(10) -0.2025(10) 0.9801(6) 0.050(2) Uani 1 1 d U . .
C23 C 0.2113(10) -0.3226(10) 0.9652(7) 0.059(2) Uani 1 1 d U . .
C24 C 0.1612(12) -0.4437(11) 1.0005(7) 0.076(3) Uani 1 1 d U . .
H24 H 0.0806 -0.4498 1.0346 0.091 Uiso 1 1 calc R . .
C25 C 0.2307(13) -0.5540(12) 0.9849(8) 0.091(3) Uani 1 1 d U . .
H25 H 0.1964 -0.6345 1.0081 0.109 Uiso 1 1 calc R . .
C26 C 0.3479(14) -0.5465(13) 0.9365(9) 0.096(3) Uani 1 1 d U . .
H26 H 0.3937 -0.6218 0.9259 0.116 Uiso 1 1 calc R . .
C27 C 0.4000(14) -0.4291(13) 0.9028(9) 0.104(4) Uani 1 1 d U . .
H27 H 0.4820 -0.4245 0.8705 0.124 Uiso 1 1 calc R . .
C28 C 0.3315(12) -0.3183(12) 0.9165(8) 0.087(3) Uani 1 1 d U . .
H28 H 0.3669 -0.2386 0.8924 0.104 Uiso 1 1 calc R . .
C29 C 0.2314(9) 0.3490(9) 0.7185(6) 0.052(2) Uani 1 1 d U . .
H29 H 0.1906 0.4136 0.6832 0.062 Uiso 1 1 calc R . .
C30 C 0.1616(9) 0.2836(9) 0.7915(6) 0.049(2) Uani 1 1 d U . .
H30 H 0.0749 0.3068 0.8056 0.059 Uiso 1 1 calc R . .
C31 C 0.3411(9) 0.1608(9) 0.8228(6) 0.049(2) Uani 1 1 d U . .
C32 C 0.4125(9) 0.2267(10) 0.7503(6) 0.052(2) Uani 1 1 d U . .
C33A C 0.414(3) 0.083(3) 0.8801(17) 0.073(8) Uani 0.400(14) 1 d PU . .
H33A H 0.3643 0.0676 0.9368 0.110 Uiso 0.400(14) 1 calc PR . .
H33B H 0.4926 0.1248 0.8831 0.110 Uiso 0.400(14) 1 calc PR . .
H33C H 0.4341 0.0015 0.8598 0.110 Uiso 0.400(14) 1 calc PR . .
C33B C 0.5525(15) 0.1827(18) 0.7337(11) 0.071(6) Uani 0.600(14) 1 d PU . .
H33D H 0.5649 0.1408 0.6830 0.106 Uiso 0.600(14) 1 calc PR . .
H33E H 0.5742 0.1232 0.7830 0.106 Uiso 0.600(14) 1 calc PR . .
H33F H 0.6074 0.2562 0.7243 0.106 Uiso 0.600(14) 1 calc PR . .
Cu1 Cu 0.45150(11) 0.42756(11) 0.57169(7) 0.0472(5) Uani 1 1 d . . .
Cu2 Cu 0.08352(11) 0.06888(10) 0.94358(6) 0.0396(4) Uani 1 1 d . . .
N1 N 0.3589(7) 0.3210(7) 0.6971(5) 0.049(2) Uani 1 1 d U . .
N2 N 0.2146(7) 0.1871(7) 0.8431(4) 0.0430(19) Uani 1 1 d U . .
O1 O 0.5347(6) 0.2853(6) 0.5158(4) 0.0591(19) Uani 1 1 d U . .
O2 O 0.6165(7) 0.4078(7) 0.3950(4) 0.0627(19) Uani 1 1 d U . .
O3 O 0.3826(7) 0.5404(8) 0.3890(5) 0.073(2) Uani 1 1 d U . .
O4 O 0.3017(7) 0.4181(7) 0.5109(5) 0.071(2) Uani 1 1 d U . .
O5 O -0.0245(7) 0.0255(7) 0.8608(4) 0.0632(19) Uani 1 1 d U . .
O6 O -0.1698(6) -0.0887(6) 0.9558(4) 0.0584(18) Uani 1 1 d U . .
O7 O 0.0341(6) -0.2140(6) 1.0335(4) 0.0565(18) Uani 1 1 d U . .
O8 O 0.1775(6) -0.0974(6) 0.9385(4) 0.0502(17) Uani 1 1 d U . .
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
_geom_angle_publ_flag
O1 C1 O2 123.0(9) . . ?
O1 C1 C2 119.2(8) . . ?
O2 C1 C2 117.7(8) . . ?
C3 C2 C7 120.0(10) . . ?
C3 C2 C1 120.4(9) . . ?
C7 C2 C1 119.7(9) . . ?
C2 C3 C4 119.5(10) . . ?
C5 C4 C3 120.4(11) . . ?
C4 C5 C6 120.4(11) . . ?
C5 C6 C7 119.7(11) . . ?
C6 C7 C2 119.8(10) . . ?
O4 C8 O3 125.9(11) . . ?
O4 C8 C9 119.0(12) . . ?
O3 C8 C9 115.2(11) . . ?
C14 C9 C10 119.6(15) . . ?
C14 C9 C8 120.8(14) . . ?
C10 C9 C8 119.2(14) . . ?
C9 C10 C11 124.6(17) . . ?
C12 C11 C10 112.5(18) . . ?
C11 C12 C13 128(2) . . ?
C12 C13 C14 114.6(18) . . ?
C9 C14 C13 120.4(16) . . ?
O6 C15 O5 124.2(10) . . ?
O6 C15 C16 118.1(10) . . ?
O5 C15 C16 117.7(10) . . ?
C17 C16 C21 118.3(12) . . ?
C17 C16 C15 119.6(12) . . ?
C21 C16 C15 121.5(10) . . ?
C16 C17 C18 120.5(14) . . ?
C19 C18 C17 117.4(13) . . ?
C20 C19 C18 120.5(14) . . ?
C19 C20 C21 119.9(13) . . ?
C16 C21 C20 123.0(11) . . ?
O7 C22 O8 125.1(9) . . ?
O7 C22 C23 117.8(9) . . ?
O8 C22 C23 117.1(9) . . ?
C28 C23 C24 117.9(10) . . ?
C28 C23 C22 121.9(10) . . ?
C24 C23 C22 120.2(10) . . ?
C25 C24 C23 120.1(11) . . ?
C26 C25 C24 120.5(13) . . ?
C25 C26 C27 120.4(13) . . ?
C26 C27 C28 119.9(13) . . ?
C27 C28 C23 121.1(12) . . ?
N1 C29 C30 121.0(8) . . ?
N2 C30 C29 121.9(8) . . ?
N2 C31 C32 121.5(8) . . ?
N2 C31 C33A 122.6(13) . . ?
C32 C31 C33A 115.1(13) . . ?
N1 C32 C31 121.6(9) . . ?
N1 C32 C33B 122.9(10) . . ?
C31 C32 C33B 115.5(10) . . ?
O4 Cu1 O2 89.7(3) . 2_666 ?
O4 Cu1 O1 89.2(3) . . ?
O2 Cu1 O1 168.0(3) 2_666 . ?
O4 Cu1 O3 168.3(3) . 2_666 ?
O2 Cu1 O3 89.0(3) 2_666 2_666 ?
O1 Cu1 O3 89.7(3) . 2_666 ?
O4 Cu1 N1 94.5(3) . . ?
O2 Cu1 N1 90.8(3) 2_666 . ?
O1 Cu1 N1 101.2(3) . . ?
O3 Cu1 N1 97.2(3) 2_666 . ?
O4 Cu1 Cu1 84.7(2) . 2_666 ?
O2 Cu1 Cu1 83.80(19) 2_666 2_666 ?
O1 Cu1 Cu1 84.23(19) . 2_666 ?
O3 Cu1 Cu1 83.6(2) 2_666 2_666 ?
N1 Cu1 Cu1 174.6(2) . 2_666 ?
O5 Cu2 O7 90.3(3) . 2_557 ?
O5 Cu2 O6 168.4(3) . 2_557 ?
O7 Cu2 O6 89.8(3) 2_557 2_557 ?
O5 Cu2 O8 88.9(3) . . ?
O7 Cu2 O8 168.5(3) 2_557 . ?
O6 Cu2 O8 88.7(3) 2_557 . ?
O5 Cu2 N2 93.7(3) . . ?
O7 Cu2 N2 94.2(3) 2_557 . ?
O6 Cu2 N2 97.9(3) 2_557 . ?
O8 Cu2 N2 97.4(3) . . ?
O5 Cu2 Cu2 83.0(2) . 2_557 ?
O7 Cu2 Cu2 84.41(19) 2_557 2_557 ?
O6 Cu2 Cu2 85.5(2) 2_557 2_557 ?
O8 Cu2 Cu2 84.09(18) . 2_557 ?
N2 Cu2 Cu2 176.4(2) . 2_557 ?
C32 N1 C29 116.9(8) . . ?
C32 N1 Cu1 127.3(6) . . ?
C29 N1 Cu1 115.6(6) . . ?
C31 N2 C30 117.1(8) . . ?
C31 N2 Cu2 124.8(6) . . ?
C30 N2 Cu2 117.6(6) . . ?
C1 O1 Cu1 124.2(6) . . ?
C1 O2 Cu1 124.7(6) . 2_666 ?
C8 O3 Cu1 122.6(7) . 2_666 ?
C8 O4 Cu1 122.7(8) . . ?
C15 O5 Cu2 125.0(7) . . ?
C15 O6 Cu2 122.3(7) . 2_557 ?
C22 O7 Cu2 123.4(6) . 2_557 ?
C22 O8 Cu2 122.9(6) . . ?
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 O1 1.251(10) . ?
C1 O2 1.257(11) . ?
C1 C2 1.482(13) . ?
C2 C3 1.354(13) . ?
C2 C7 1.375(13) . ?
C3 C4 1.386(14) . ?
C4 C5 1.338(14) . ?
C5 C6 1.365(15) . ?
C6 C7 1.373(14) . ?
C8 O4 1.233(12) . ?
C8 O3 1.250(13) . ?
C8 C9 1.494(17) . ?
C9 C14 1.355(19) . ?
C9 C10 1.357(18) . ?
C10 C11 1.422(19) . ?
C11 C12 1.34(2) . ?
C12 C13 1.40(2) . ?
C13 C14 1.44(2) . ?
C15 O6 1.234(11) . ?
C15 O5 1.276(12) . ?
C15 C16 1.468(14) . ?
C16 C17 1.344(15) . ?
C16 C21 1.348(15) . ?
C17 C18 1.417(17) . ?
C18 C19 1.410(19) . ?
C19 C20 1.312(17) . ?
C20 C21 1.360(15) . ?
C22 O7 1.242(11) . ?
C22 O8 1.256(11) . ?
C22 C23 1.494(13) . ?
C23 C28 1.373(14) . ?
C23 C24 1.395(15) . ?
C24 C25 1.373(14) . ?
C25 C26 1.345(17) . ?
C26 C27 1.364(18) . ?
C27 C28 1.367(15) . ?
C29 N1 1.354(11) . ?
C29 C30 1.371(12) . ?
C30 N2 1.339(10) . ?
C31 N2 1.339(11) . ?
C31 C32 1.374(13) . ?
C31 C33A 1.40(3) . ?
C32 N1 1.342(11) . ?
C32 C33B 1.508(17) . ?
Cu1 O4 1.949(8) . ?
Cu1 O2 1.957(7) 2_666 ?
Cu1 O1 1.960(6) . ?
Cu1 O3 1.969(8) 2_666 ?
Cu1 N1 2.220(7) . ?
Cu1 Cu1 2.612(2) 2_666 ?
Cu2 O5 1.948(8) . ?
Cu2 O7 1.957(6) 2_557 ?
Cu2 O6 1.964(7) 2_557 ?
Cu2 O8 1.967(6) . ?
Cu2 N2 2.197(7) . ?
Cu2 Cu2 2.610(2) 2_557 ?
O2 Cu1 1.957(7) 2_666 ?
O3 Cu1 1.969(8) 2_666 ?
O6 Cu2 1.964(6) 2_557 ?
O7 Cu2 1.957(6) 2_557 ?
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
O1 C1 C2 C3 -7.6(15) . . . . ?
O2 C1 C2 C3 168.9(10) . . . . ?
O1 C1 C2 C7 172.4(10) . . . . ?
O2 C1 C2 C7 -11.1(14) . . . . ?
C7 C2 C3 C4 3.0(16) . . . . ?
C1 C2 C3 C4 -177.0(9) . . . . ?
C2 C3 C4 C5 -0.4(17) . . . . ?
C3 C4 C5 C6 -3.2(19) . . . . ?
C4 C5 C6 C7 4.0(19) . . . . ?
C5 C6 C7 C2 -1.4(17) . . . . ?
C3 C2 C7 C6 -2.1(16) . . . . ?
C1 C2 C7 C6 177.8(10) . . . . ?
O4 C8 C9 C14 3.9(18) . . . . ?
O3 C8 C9 C14 -174.1(12) . . . . ?
O4 C8 C9 C10 -168.6(12) . . . . ?
O3 C8 C9 C10 13.4(17) . . . . ?
C14 C9 C10 C11 1(2) . . . . ?
C8 C9 C10 C11 173.4(12) . . . . ?
C9 C10 C11 C12 0(2) . . . . ?
C10 C11 C12 C13 1(3) . . . . ?
C11 C12 C13 C14 -3(3) . . . . ?
C10 C9 C14 C13 -3(2) . . . . ?
C8 C9 C14 C13 -175.5(12) . . . . ?
C12 C13 C14 C9 4(2) . . . . ?
O6 C15 C16 C17 -175.1(11) . . . . ?
O5 C15 C16 C17 5.6(16) . . . . ?
O6 C15 C16 C21 -3.9(16) . . . . ?
O5 C15 C16 C21 176.8(10) . . . . ?
C21 C16 C17 C18 6(2) . . . . ?
C15 C16 C17 C18 177.5(12) . . . . ?
C16 C17 C18 C19 -3(2) . . . . ?
C17 C18 C19 C20 1(2) . . . . ?
C18 C19 C20 C21 -2(2) . . . . ?
C17 C16 C21 C20 -7(2) . . . . ?
C15 C16 C21 C20 -178.7(11) . . . . ?
C19 C20 C21 C16 5(2) . . . . ?
O7 C22 C23 C28 -171.3(11) . . . . ?
O8 C22 C23 C28 7.5(15) . . . . ?
O7 C22 C23 C24 9.3(15) . . . . ?
O8 C22 C23 C24 -171.8(10) . . . . ?
C28 C23 C24 C25 -1.0(17) . . . . ?
C22 C23 C24 C25 178.4(10) . . . . ?
C23 C24 C25 C26 0.7(19) . . . . ?
C24 C25 C26 C27 1(2) . . . . ?
C25 C26 C27 C28 -2(2) . . . . ?
C26 C27 C28 C23 1(2) . . . . ?
C24 C23 C28 C27 0.1(19) . . . . ?
C22 C23 C28 C27 -179.3(11) . . . . ?
N1 C29 C30 N2 -2.1(16) . . . . ?
N2 C31 C32 N1 0.5(17) . . . . ?
C33A C31 C32 N1 -168.9(16) . . . . ?
N2 C31 C32 C33B -177.5(12) . . . . ?
C33A C31 C32 C33B 13(2) . . . . ?
C31 C32 N1 C29 0.6(15) . . . . ?
C33B C32 N1 C29 178.5(13) . . . . ?
C31 C32 N1 Cu1 -174.4(7) . . . . ?
C33B C32 N1 Cu1 3.4(17) . . . . ?
C30 C29 N1 C32 0.1(15) . . . . ?
C30 C29 N1 Cu1 175.8(8) . . . . ?
O4 Cu1 N1 C32 136.0(9) . . . . ?
O2 Cu1 N1 C32 -134.3(9) 2_666 . . . ?
O1 Cu1 N1 C32 45.9(9) . . . . ?
O3 Cu1 N1 C32 -45.2(9) 2_666 . . . ?
Cu1 Cu1 N1 C32 -142(2) 2_666 . . . ?
O4 Cu1 N1 C29 -39.1(7) . . . . ?
O2 Cu1 N1 C29 50.6(7) 2_666 . . . ?
O1 Cu1 N1 C29 -129.2(7) . . . . ?
O3 Cu1 N1 C29 139.7(7) 2_666 . . . ?
Cu1 Cu1 N1 C29 42(3) 2_666 . . . ?
C32 C31 N2 C30 -2.4(15) . . . . ?
C33A C31 N2 C30 166.3(18) . . . . ?
C32 C31 N2 Cu2 169.4(8) . . . . ?
C33A C31 N2 Cu2 -22(2) . . . . ?
C29 C30 N2 C31 3.1(15) . . . . ?
C29 C30 N2 Cu2 -169.3(8) . . . . ?
O5 Cu2 N2 C31 -116.7(8) . . . . ?
O7 Cu2 N2 C31 152.7(8) 2_557 . . . ?
O6 Cu2 N2 C31 62.4(8) 2_557 . . . ?
O8 Cu2 N2 C31 -27.4(8) . . . . ?
Cu2 Cu2 N2 C31 -141(3) 2_557 . . . ?
O5 Cu2 N2 C30 55.0(7) . . . . ?
O7 Cu2 N2 C30 -35.5(7) 2_557 . . . ?
O6 Cu2 N2 C30 -125.8(7) 2_557 . . . ?
O8 Cu2 N2 C30 144.4(7) . . . . ?
Cu2 Cu2 N2 C30 31(4) 2_557 . . . ?
O2 C1 O1 Cu1 3.6(14) . . . . ?
C2 C1 O1 Cu1 179.9(6) . . . . ?
O4 Cu1 O1 C1 83.1(8) . . . . ?
O2 Cu1 O1 C1 -1.5(19) 2_666 . . . ?
O3 Cu1 O1 C1 -85.2(8) 2_666 . . . ?
N1 Cu1 O1 C1 177.5(8) . . . . ?
Cu1 Cu1 O1 C1 -1.7(7) 2_666 . . . ?
O1 C1 O2 Cu1 -3.6(14) . . . 2_666 ?
C2 C1 O2 Cu1 -180.0(6) . . . 2_666 ?
O4 C8 O3 Cu1 9.2(16) . . . 2_666 ?
C9 C8 O3 Cu1 -172.9(7) . . . 2_666 ?
O3 C8 O4 Cu1 -9.3(16) . . . . ?
C9 C8 O4 Cu1 172.8(7) . . . . ?
O2 Cu1 O4 C8 88.2(9) 2_666 . . . ?
O1 Cu1 O4 C8 -79.9(9) . . . . ?
O3 Cu1 O4 C8 5(2) 2_666 . . . ?
N1 Cu1 O4 C8 179.0(8) . . . . ?
Cu1 Cu1 O4 C8 4.4(8) 2_666 . . . ?
O6 C15 O5 Cu2 1.9(14) . . . . ?
C16 C15 O5 Cu2 -178.9(7) . . . . ?
O7 Cu2 O5 C15 -84.2(8) 2_557 . . . ?
O6 Cu2 O5 C15 6.0(18) 2_557 . . . ?
O8 Cu2 O5 C15 84.4(8) . . . . ?
N2 Cu2 O5 C15 -178.3(8) . . . . ?
Cu2 Cu2 O5 C15 0.2(7) 2_557 . . . ?
O5 C15 O6 Cu2 -3.4(14) . . . 2_557 ?
C16 C15 O6 Cu2 177.3(7) . . . 2_557 ?
O8 C22 O7 Cu2 4.8(14) . . . 2_557 ?
C23 C22 O7 Cu2 -176.5(6) . . . 2_557 ?
O7 C22 O8 Cu2 -5.6(14) . . . . ?
C23 C22 O8 Cu2 175.7(6) . . . . ?
O5 Cu2 O8 C22 -80.0(8) . . . . ?
O7 Cu2 O8 C22 5.9(18) 2_557 . . . ?
O6 Cu2 O8 C22 88.6(8) 2_557 . . . ?
N2 Cu2 O8 C22 -173.6(7) . . . . ?
Cu2 Cu2 O8 C22 3.1(7) 2_557 . . . ?
