#------------------------------------------------------------------------------
#$Date: 2016-03-26 16:26:43 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180339 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/08/7200875.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_7200875
loop_
_publ_author_name
'Jana, Satyasankar'
'Cormack, Peter A. G.'
'Kennedy, Alan R.'
'Sherrington, David C.'
_publ_section_title
;
 Synthesis of main chain chiral methacrylate copolymers via chirality
 transfer from polymerizable chiral metal complexes
;
_journal_issue                   21
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              3427
_journal_paper_doi               10.1039/b823205a
_journal_volume                  19
_journal_year                    2009
_chemical_formula_sum            'C36 H48 Cu2 N4 O8'
_chemical_formula_weight         791.87
_chemical_name_systematic
;
?
;
_space_group_IT_number           1
_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                104.235(1)
_cell_angle_beta                 107.076(1)
_cell_angle_gamma                96.800(1)
_cell_formula_units_Z            1
_cell_length_a                   9.5553(2)
_cell_length_b                   9.6147(2)
_cell_length_c                   11.1816(3)
_cell_measurement_reflns_used    4070
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      27.10
_cell_measurement_theta_min      1.00
_cell_volume                     931.47(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       'omega and phi 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  0.045
_diffrn_reflns_av_sigmaI/netI    0.0461
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            27636
_diffrn_reflns_theta_full        27.02
_diffrn_reflns_theta_max         27.02
_diffrn_reflns_theta_min         1.99
_exptl_absorpt_coefficient_mu    1.196
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.412
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             414
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.302
_refine_diff_density_min         -0.302
_refine_diff_density_rms         0.054
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.017(11)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     458
_refine_ls_number_reflns         8130
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0521
_refine_ls_R_factor_gt           0.0361
_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)+(0.0237P)²+0.5141P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0688
_refine_ls_wR_factor_ref         0.0747
_reflns_number_gt                6865
_reflns_number_total             8130
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            b823205a.txt
_cod_data_source_block           gsherr3
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'TRICLINIC' changed to 'triclinic'
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      P1
_cod_database_code               7200875
loop_
_symmetry_equiv_pos_as_xyz
'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
Cu1 Cu 0.37547(3) 0.86231(3) 0.86287(3) 0.02656(14) Uani 1 1 d . . .
Cu2 Cu 0.29338(3) 0.92449(3) 0.63956(3) 0.02648(14) Uani 1 1 d . . .
O1 O 0.5745(4) 0.9570(4) 0.8767(4) 0.0344(9) Uani 1 1 d . . .
O2 O 0.5082(4) 1.0011(4) 0.6819(4) 0.0353(9) Uani 1 1 d . . .
O3 O 0.3967(4) 0.6799(4) 0.7444(3) 0.0330(8) Uani 1 1 d . . .
O4 O 0.3222(4) 0.7305(4) 0.5526(3) 0.0326(8) Uani 1 1 d . . .
O5 O 0.1640(4) 0.7767(4) 0.8222(4) 0.0345(9) Uani 1 1 d . . .
O6 O 0.0919(4) 0.8342(4) 0.6337(3) 0.0320(8) Uani 1 1 d . . .
O7 O 0.3359(4) 1.0556(4) 0.9432(3) 0.0322(8) Uani 1 1 d . . .
O8 O 0.2756(4) 1.1098(4) 0.7533(3) 0.0327(8) Uani 1 1 d . . .
N1 N 0.4579(4) 0.7852(4) 1.0327(4) 0.0269(10) Uani 1 1 d . . .
N2 N 0.7732(3) 0.5088(3) 1.0374(3) 0.0347(6) Uani 1 1 d . . .
N3 N 0.2024(4) 1.0043(4) 0.4738(4) 0.0251(9) Uani 1 1 d . . .
N4 N -0.1447(3) 1.3144(3) 0.3675(3) 0.0329(6) Uani 1 1 d . . .
C1 C 0.3875(5) 0.7893(5) 1.1208(5) 0.0263(10) Uani 1 1 d . . .
H1 H 0.3015 0.8317 1.1111 0.032 Uiso 1 1 calc R . .
C2 C 0.4360(5) 0.7343(5) 1.2243(4) 0.0326(10) Uani 1 1 d . . .
H2 H 0.3849 0.7390 1.2859 0.039 Uiso 1 1 calc R . .
C3 C 0.5603(5) 0.6719(5) 1.2375(5) 0.0324(10) Uani 1 1 d . . .
H3 H 0.5956 0.6338 1.3090 0.039 Uiso 1 1 calc R . .
C4 C 0.6337(4) 0.6644(4) 1.1475(4) 0.0283(10) Uani 1 1 d . . .
C5 C 0.5783(5) 0.7229(5) 1.0444(5) 0.0293(11) Uani 1 1 d . . .
H5 H 0.6269 0.7185 0.9811 0.035 Uiso 1 1 calc R . .
C6 C 0.7705(4) 0.5975(4) 1.1608(4) 0.0339(8) Uani 1 1 d . . .
H6 H 0.7734 0.5351 1.2208 0.041 Uiso 1 1 calc R . .
C7 C 0.9188(6) 0.7097(6) 1.2130(7) 0.0553(16) Uani 1 1 d . . .
H7A H 0.9068 0.7957 1.1801 0.066 Uiso 1 1 calc R . .
H7B H 0.9563 0.7435 1.3099 0.066 Uiso 1 1 calc R . .
C8 C 1.0247(5) 0.6255(5) 1.1601(5) 0.0587(13) Uani 1 1 d . . .
H8A H 1.1049 0.6105 1.2324 0.070 Uiso 1 1 calc R . .
H8B H 1.0709 0.6789 1.1115 0.070 Uiso 1 1 calc R . .
C9 C 0.9250(4) 0.4785(4) 1.0689(4) 0.0460(10) Uani 1 1 d . . .
H9A H 0.9518 0.4473 0.9887 0.055 Uiso 1 1 calc R . .
H9B H 0.9337 0.4012 1.1134 0.055 Uiso 1 1 calc R . .
C10 C 0.6590(5) 0.3772(5) 0.9807(4) 0.0454(11) Uani 1 1 d . . .
H10A H 0.6713 0.3178 1.0413 0.068 Uiso 1 1 calc R . .
H10B H 0.6674 0.3211 0.8980 0.068 Uiso 1 1 calc R . .
H10C H 0.5603 0.4030 0.9640 0.068 Uiso 1 1 calc R . .
C11 C 0.2555(5) 1.0110(5) 0.3779(5) 0.0320(11) Uani 1 1 d . . .
H11 H 0.3428 0.9735 0.3765 0.038 Uiso 1 1 calc R . .
C12 C 0.1887(5) 1.0709(5) 0.2790(4) 0.0332(11) Uani 1 1 d . . .
H12 H 0.2292 1.0730 0.2112 0.040 Uiso 1 1 calc R . .
C13 C 0.0631(5) 1.1267(5) 0.2814(4) 0.0332(10) Uani 1 1 d . . .
H13 H 0.0163 1.1685 0.2153 0.040 Uiso 1 1 calc R . .
C14 C 0.0053(5) 1.1216(5) 0.3805(4) 0.0287(10) Uani 1 1 d . . .
C15 C 0.0801(5) 1.0589(5) 0.4730(5) 0.0282(11) Uani 1 1 d . . .
H15 H 0.0413 1.0543 0.5413 0.034 Uiso 1 1 calc R . .
C16 C -0.1356(4) 1.1730(4) 0.3902(4) 0.0288(8) Uani 1 1 d . . .
H16 H -0.1408 1.1791 0.4793 0.035 Uiso 1 1 calc R . .
C17 C -0.2800(5) 1.0740(6) 0.2870(6) 0.0505(14) Uani 1 1 d . . .
H17A H -0.3127 0.9887 0.3142 0.061 Uiso 1 1 calc R . .
H17B H -0.2665 1.0383 0.2010 0.061 Uiso 1 1 calc R . .
C18 C -0.3930(5) 1.1759(5) 0.2813(5) 0.0543(12) Uani 1 1 d . . .
H18A H -0.4455 1.1727 0.1897 0.065 Uiso 1 1 calc R . .
H18B H -0.4679 1.1477 0.3208 0.065 Uiso 1 1 calc R . .
C19 C -0.2976(4) 1.3274(4) 0.3601(4) 0.0389(8) Uani 1 1 d . . .
H19A H -0.3295 1.4014 0.3157 0.047 Uiso 1 1 calc R . .
H19B H -0.3056 1.3564 0.4488 0.047 Uiso 1 1 calc R . .
C20 C -0.0312(5) 1.4335(5) 0.4683(5) 0.0526(12) Uani 1 1 d . . .
H20A H -0.0366 1.4333 0.5545 0.079 Uiso 1 1 calc R . .
H20B H -0.0485 1.5272 0.4532 0.079 Uiso 1 1 calc R . .
H20C H 0.0680 1.4204 0.4653 0.079 Uiso 1 1 calc R . .
C21 C 0.6031(5) 1.0023(5) 0.7881(5) 0.0310(12) Uani 1 1 d . . .
C22 C 0.7659(6) 1.0621(6) 0.8096(6) 0.0374(13) Uani 1 1 d . . .
C23 C 0.8712(6) 1.0514(7) 0.9166(6) 0.0494(16) Uani 1 1 d . . .
H23A H 0.9739 1.0884 0.9333 0.059 Uiso 1 1 calc R . .
H23B H 0.8423 1.0069 0.9751 0.059 Uiso 1 1 calc R . .
C24 C 0.7952(6) 1.1267(6) 0.7142(6) 0.0508(16) Uani 1 1 d . . .
H24A H 0.9012 1.1740 0.7447 0.076 Uiso 1 1 calc R . .
H24B H 0.7335 1.2000 0.7021 0.076 Uiso 1 1 calc R . .
H24C H 0.7710 1.0503 0.6307 0.076 Uiso 1 1 calc R . .
C25 C 0.3689(5) 0.6492(5) 0.6226(5) 0.0272(11) Uani 1 1 d . . .
C26 C 0.3972(5) 0.5048(5) 0.5553(5) 0.0276(11) Uani 1 1 d . . .
C27 C 0.4482(6) 0.4092(6) 0.6300(5) 0.0382(13) Uani 1 1 d . . .
H27A H 0.3690 0.3725 0.6605 0.057 Uiso 1 1 calc R . .
H27B H 0.5369 0.4628 0.7057 0.057 Uiso 1 1 calc R . .
H27C H 0.4738 0.3265 0.5754 0.057 Uiso 1 1 calc R . .
C28 C 0.3688(6) 0.4697(5) 0.4199(5) 0.0327(12) Uani 1 1 d . . .
H28A H 0.3834 0.3786 0.3739 0.039 Uiso 1 1 calc R . .
H28B H 0.3349 0.5372 0.3741 0.039 Uiso 1 1 calc R . .
C29 C 0.0661(5) 0.7826(5) 0.7202(5) 0.0274(11) Uani 1 1 d . . .
C30 C -0.0934(5) 0.7248(6) 0.7017(5) 0.0353(12) Uani 1 1 d . . .
C31 C -0.1251(7) 0.6560(7) 0.7961(6) 0.0576(18) Uani 1 1 d . . .
H31A H -0.2304 0.6510 0.7890 0.086 Uiso 1 1 calc R . .
H31B H -0.0613 0.7141 0.8849 0.086 Uiso 1 1 calc R . .
H31C H -0.1050 0.5567 0.7780 0.086 Uiso 1 1 calc R . .
C32 C -0.2056(6) 0.7400(6) 0.5985(6) 0.0436(14) Uani 1 1 d . . .
H32A H -0.3073 0.7051 0.5872 0.052 Uiso 1 1 calc R . .
H32B H -0.1813 0.7853 0.5386 0.052 Uiso 1 1 calc R . .
C33 C 0.2934(5) 1.1379(5) 0.8733(5) 0.0251(11) Uani 1 1 d . . .
C34 C 0.2633(5) 1.2841(5) 0.9382(5) 0.0283(11) Uani 1 1 d . . .
C35 C 0.2822(6) 1.3210(6) 1.0731(5) 0.0370(13) Uani 1 1 d . . .
H35A H 0.2515 1.4143 1.0996 0.056 Uiso 1 1 calc R . .
H35B H 0.3876 1.3305 1.1236 0.056 Uiso 1 1 calc R . .
H35C H 0.2205 1.2439 1.0897 0.056 Uiso 1 1 calc R . .
C36 C 0.2166(6) 1.3762(6) 0.8605(5) 0.0357(12) Uani 1 1 d . . .
H36A H 0.1961 1.4679 0.8985 0.043 Uiso 1 1 calc R . .
H36B H 0.2055 1.3465 0.7701 0.043 Uiso 1 1 calc R . .
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'
O O 0.0106 0.0060 '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
O1 Cu1 O5 170.44(15) . . ?
O1 Cu1 O7 90.32(15) . . ?
O5 Cu1 O7 88.44(15) . . ?
O1 Cu1 O3 89.25(15) . . ?
O5 Cu1 O3 89.82(16) . . ?
O7 Cu1 O3 166.92(13) . . ?
O1 Cu1 N1 93.97(14) . . ?
O5 Cu1 N1 95.56(14) . . ?
O7 Cu1 N1 101.71(14) . . ?
O3 Cu1 N1 91.36(13) . . ?
O1 Cu1 Cu2 83.49(10) . . ?
O5 Cu1 Cu2 86.98(10) . . ?
O7 Cu1 Cu2 86.68(10) . . ?
O3 Cu1 Cu2 80.28(9) . . ?
N1 Cu1 Cu2 171.28(11) . . ?
O2 Cu2 O4 88.51(15) . . ?
O2 Cu2 O8 90.50(15) . . ?
O4 Cu2 O8 170.64(14) . . ?
O2 Cu2 O6 167.07(15) . . ?
O4 Cu2 O6 90.37(14) . . ?
O8 Cu2 O6 88.50(15) . . ?
O2 Cu2 N3 99.73(15) . . ?
O4 Cu2 N3 101.49(14) . . ?
O8 Cu2 N3 87.86(14) . . ?
O6 Cu2 N3 93.11(14) . . ?
O2 Cu2 Cu1 85.23(11) . . ?
O4 Cu2 Cu1 88.66(10) . . ?
O8 Cu2 Cu1 81.98(9) . . ?
O6 Cu2 Cu1 81.87(10) . . ?
N3 Cu2 Cu1 168.75(10) . . ?
C21 O1 Cu1 124.1(3) . . ?
C21 O2 Cu2 121.3(3) . . ?
C25 O3 Cu1 127.1(3) . . ?
C25 O4 Cu2 118.2(3) . . ?
C29 O5 Cu1 120.5(3) . . ?
C29 O6 Cu2 125.1(3) . . ?
C33 O7 Cu1 119.9(3) . . ?
C33 O8 Cu2 126.0(3) . . ?
C1 N1 C5 119.3(4) . . ?
C1 N1 Cu1 122.3(3) . . ?
C5 N1 Cu1 118.3(3) . . ?
C10 N2 C6 113.3(3) . . ?
C10 N2 C9 112.6(3) . . ?
C6 N2 C9 103.8(3) . . ?
C11 N3 C15 116.9(4) . . ?
C11 N3 Cu2 128.6(3) . . ?
C15 N3 Cu2 114.5(3) . . ?
C16 N4 C20 112.8(3) . . ?
C16 N4 C19 103.1(2) . . ?
C20 N4 C19 113.7(3) . . ?
N1 C1 C2 122.0(4) . . ?
N1 C1 H1 119.0 . . ?
C2 C1 H1 119.0 . . ?
C1 C2 C3 118.8(4) . . ?
C1 C2 H2 120.6 . . ?
C3 C2 H2 120.6 . . ?
C4 C3 C2 120.4(4) . . ?
C4 C3 H3 119.8 . . ?
C2 C3 H3 119.8 . . ?
C3 C4 C5 117.7(4) . . ?
C3 C4 C6 121.2(4) . . ?
C5 C4 C6 121.1(4) . . ?
N1 C5 C4 121.7(4) . . ?
N1 C5 H5 119.1 . . ?
C4 C5 H5 119.1 . . ?
N2 C6 C4 113.0(3) . . ?
N2 C6 C7 102.8(4) . . ?
C4 C6 C7 114.3(3) . . ?
N2 C6 H6 108.8 . . ?
C4 C6 H6 108.8 . . ?
C7 C6 H6 108.8 . . ?
C8 C7 C6 104.0(4) . . ?
C8 C7 H7A 111.0 . . ?
C6 C7 H7A 111.0 . . ?
C8 C7 H7B 111.0 . . ?
C6 C7 H7B 111.0 . . ?
H7A C7 H7B 109.0 . . ?
C7 C8 C9 104.6(4) . . ?
C7 C8 H8A 110.8 . . ?
C9 C8 H8A 110.8 . . ?
C7 C8 H8B 110.8 . . ?
C9 C8 H8B 110.8 . . ?
H8A C8 H8B 108.9 . . ?
N2 C9 C8 103.8(3) . . ?
N2 C9 H9A 111.0 . . ?
C8 C9 H9A 111.0 . . ?
N2 C9 H9B 111.0 . . ?
C8 C9 H9B 111.0 . . ?
H9A C9 H9B 109.0 . . ?
N2 C10 H10A 109.5 . . ?
N2 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
N2 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N3 C11 C12 122.9(4) . . ?
N3 C11 H11 118.6 . . ?
C12 C11 H11 118.6 . . ?
C13 C12 C11 118.8(4) . . ?
C13 C12 H12 120.6 . . ?
C11 C12 H12 120.6 . . ?
C12 C13 C14 119.7(4) . . ?
C12 C13 H13 120.1 . . ?
C14 C13 H13 120.1 . . ?
C13 C14 C15 116.6(4) . . ?
C13 C14 C16 124.5(4) . . ?
C15 C14 C16 118.8(4) . . ?
N3 C15 C14 125.2(5) . . ?
N3 C15 H15 117.4 . . ?
C14 C15 H15 117.4 . . ?
N4 C16 C14 113.7(3) . . ?
N4 C16 C17 102.3(3) . . ?
C14 C16 C17 114.0(4) . . ?
N4 C16 H16 108.8 . . ?
C14 C16 H16 108.8 . . ?
C17 C16 H16 108.8 . . ?
C16 C17 C18 103.2(4) . . ?
C16 C17 H17A 111.1 . . ?
C18 C17 H17A 111.1 . . ?
C16 C17 H17B 111.1 . . ?
C18 C17 H17B 111.1 . . ?
H17A C17 H17B 109.1 . . ?
C19 C18 C17 104.2(3) . . ?
C19 C18 H18A 110.9 . . ?
C17 C18 H18A 110.9 . . ?
C19 C18 H18B 110.9 . . ?
C17 C18 H18B 110.9 . . ?
H18A C18 H18B 108.9 . . ?
N4 C19 C18 105.1(3) . . ?
N4 C19 H19A 110.7 . . ?
C18 C19 H19A 110.7 . . ?
N4 C19 H19B 110.7 . . ?
C18 C19 H19B 110.7 . . ?
H19A C19 H19B 108.8 . . ?
N4 C20 H20A 109.5 . . ?
N4 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
N4 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O1 C21 O2 125.7(5) . . ?
O1 C21 C22 117.6(5) . . ?
O2 C21 C22 116.8(5) . . ?
C23 C22 C24 125.2(5) . . ?
C23 C22 C21 117.9(5) . . ?
C24 C22 C21 116.8(5) . . ?
C22 C23 H23A 120.0 . . ?
C22 C23 H23B 120.0 . . ?
H23A C23 H23B 120.0 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
O3 C25 O4 125.6(5) . . ?
O3 C25 C26 117.0(4) . . ?
O4 C25 C26 117.3(4) . . ?
C28 C26 C27 123.0(5) . . ?
C28 C26 C25 117.8(4) . . ?
C27 C26 C25 119.2(5) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 120.0 . . ?
C26 C28 H28B 120.0 . . ?
H28A C28 H28B 120.0 . . ?
O6 C29 O5 125.4(5) . . ?
O6 C29 C30 117.5(4) . . ?
O5 C29 C30 117.1(4) . . ?
C32 C30 C31 122.0(5) . . ?
C32 C30 C29 119.6(5) . . ?
C31 C30 C29 118.4(5) . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 120.0 . . ?
C30 C32 H32B 120.0 . . ?
H32A C32 H32B 120.0 . . ?
O8 C33 O7 125.3(4) . . ?
O8 C33 C34 116.5(4) . . ?
O7 C33 C34 118.2(4) . . ?
C36 C34 C35 123.1(5) . . ?
C36 C34 C33 118.3(4) . . ?
C35 C34 C33 118.7(4) . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 120.0 . . ?
C34 C36 H36B 120.0 . . ?
H36A C36 H36B 120.0 . . ?
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 O1 1.954(3) . ?
Cu1 O5 1.962(4) . ?
Cu1 O7 1.987(3) . ?
Cu1 O3 1.993(3) . ?
Cu1 N1 2.174(4) . ?
Cu1 Cu2 2.6273(4) . ?
Cu2 O2 1.970(4) . ?
Cu2 O4 1.971(3) . ?
Cu2 O8 1.976(3) . ?
Cu2 O6 1.992(3) . ?
Cu2 N3 2.166(4) . ?
O1 C21 1.261(6) . ?
O2 C21 1.262(6) . ?
O3 C25 1.258(6) . ?
O4 C25 1.266(6) . ?
O5 C29 1.263(6) . ?
O6 C29 1.261(6) . ?
O7 C33 1.263(5) . ?
O8 C33 1.257(6) . ?
N1 C1 1.342(6) . ?
N1 C5 1.347(6) . ?
N2 C10 1.437(5) . ?
N2 C6 1.442(4) . ?
N2 C9 1.471(4) . ?
N3 C11 1.325(6) . ?
N3 C15 1.335(6) . ?
N4 C16 1.450(4) . ?
N4 C20 1.453(5) . ?
N4 C19 1.461(4) . ?
C1 C2 1.371(6) . ?
C1 H1 0.9500 . ?
C2 C3 1.379(5) . ?
C2 H2 0.9500 . ?
C3 C4 1.379(6) . ?
C3 H3 0.9500 . ?
C4 C5 1.399(6) . ?
C4 C6 1.509(5) . ?
C5 H5 0.9500 . ?
C6 C7 1.534(6) . ?
C6 H6 1.0000 . ?
C7 C8 1.530(7) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.532(6) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.396(6) . ?
C11 H11 0.9500 . ?
C12 C13 1.376(6) . ?
C12 H12 0.9500 . ?
C13 C14 1.384(6) . ?
C13 H13 0.9500 . ?
C14 C15 1.385(6) . ?
C14 C16 1.512(5) . ?
C15 H15 0.9500 . ?
C16 C17 1.535(6) . ?
C16 H16 1.0000 . ?
C17 C18 1.540(6) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.520(6) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.519(7) . ?
C22 C23 1.354(8) . ?
C22 C24 1.436(8) . ?
C23 H23A 0.9500 . ?
C23 H23B 0.9500 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.504(6) . ?
C26 C28 1.402(7) . ?
C26 C27 1.423(7) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9500 . ?
C28 H28B 0.9500 . ?
C29 C30 1.494(7) . ?
C30 C32 1.376(8) . ?
C30 C31 1.459(8) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9500 . ?
C32 H32B 0.9500 . ?
C33 C34 1.517(6) . ?
C34 C36 1.408(7) . ?
C34 C35 1.413(7) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9500 . ?
C36 H36B 0.9500 . ?
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 Cu1 Cu2 O2 2.97(13) . . . . ?
O5 Cu1 Cu2 O2 -177.7(2) . . . . ?
O7 Cu1 Cu2 O2 93.67(15) . . . . ?
O3 Cu1 Cu2 O2 -87.38(15) . . . . ?
N1 Cu1 Cu2 O2 -70.5(7) . . . . ?
O1 Cu1 Cu2 O4 91.59(14) . . . . ?
O5 Cu1 Cu2 O4 -89.10(15) . . . . ?
O7 Cu1 Cu2 O4 -177.71(19) . . . . ?
O3 Cu1 Cu2 O4 1.23(13) . . . . ?
N1 Cu1 Cu2 O4 18.1(7) . . . . ?
O1 Cu1 Cu2 O8 -88.22(15) . . . . ?
O5 Cu1 Cu2 O8 91.10(15) . . . . ?
O7 Cu1 Cu2 O8 2.49(13) . . . . ?
O3 Cu1 Cu2 O8 -178.6(2) . . . . ?
N1 Cu1 Cu2 O8 -161.7(7) . . . . ?
O1 Cu1 Cu2 O6 -177.84(19) . . . . ?
O5 Cu1 Cu2 O6 1.47(12) . . . . ?
O7 Cu1 Cu2 O6 -87.14(14) . . . . ?
O3 Cu1 Cu2 O6 91.80(14) . . . . ?
N1 Cu1 Cu2 O6 108.6(7) . . . . ?
O1 Cu1 Cu2 N3 -113.8(6) . . . . ?
O5 Cu1 Cu2 N3 65.6(6) . . . . ?
O7 Cu1 Cu2 N3 -23.1(6) . . . . ?
O3 Cu1 Cu2 N3 155.9(6) . . . . ?
N1 Cu1 Cu2 N3 172.7(12) . . . . ?
O5 Cu1 O1 C21 -8.6(12) . . . . ?
O7 Cu1 O1 C21 -91.2(4) . . . . ?
O3 Cu1 O1 C21 75.8(4) . . . . ?
N1 Cu1 O1 C21 167.1(4) . . . . ?
Cu2 Cu1 O1 C21 -4.5(4) . . . . ?
O4 Cu2 O2 C21 -91.4(4) . . . . ?
O8 Cu2 O2 C21 79.3(4) . . . . ?
O6 Cu2 O2 C21 -6.2(10) . . . . ?
N3 Cu2 O2 C21 167.2(4) . . . . ?
Cu1 Cu2 O2 C21 -2.6(4) . . . . ?
O1 Cu1 O3 C25 -84.7(4) . . . . ?
O5 Cu1 O3 C25 85.7(4) . . . . ?
O7 Cu1 O3 C25 3.4(10) . . . . ?
N1 Cu1 O3 C25 -178.7(4) . . . . ?
Cu2 Cu1 O3 C25 -1.2(4) . . . . ?
O2 Cu2 O4 C25 83.5(3) . . . . ?
O8 Cu2 O4 C25 -0.5(12) . . . . ?
O6 Cu2 O4 C25 -83.6(3) . . . . ?
N3 Cu2 O4 C25 -176.8(3) . . . . ?
Cu1 Cu2 O4 C25 -1.7(3) . . . . ?
O1 Cu1 O5 C29 1.0(13) . . . . ?
O7 Cu1 O5 C29 83.7(4) . . . . ?
O3 Cu1 O5 C29 -83.3(4) . . . . ?
N1 Cu1 O5 C29 -174.7(4) . . . . ?
Cu2 Cu1 O5 C29 -3.1(4) . . . . ?
O2 Cu2 O6 C29 3.2(9) . . . . ?
O4 Cu2 O6 C29 88.2(4) . . . . ?
O8 Cu2 O6 C29 -82.5(4) . . . . ?
N3 Cu2 O6 C29 -170.3(4) . . . . ?
Cu1 Cu2 O6 C29 -0.4(4) . . . . ?
O1 Cu1 O7 C33 82.0(3) . . . . ?
O5 Cu1 O7 C33 -88.6(3) . . . . ?
O3 Cu1 O7 C33 -6.1(9) . . . . ?
N1 Cu1 O7 C33 176.1(3) . . . . ?
Cu2 Cu1 O7 C33 -1.5(3) . . . . ?
O2 Cu2 O8 C33 -89.7(4) . . . . ?
O4 Cu2 O8 C33 -5.8(12) . . . . ?
O6 Cu2 O8 C33 77.4(4) . . . . ?
N3 Cu2 O8 C33 170.5(4) . . . . ?
Cu1 Cu2 O8 C33 -4.6(4) . . . . ?
O1 Cu1 N1 C1 139.1(4) . . . . ?
O5 Cu1 N1 C1 -41.6(4) . . . . ?
O7 Cu1 N1 C1 47.9(4) . . . . ?
O3 Cu1 N1 C1 -131.6(4) . . . . ?
Cu2 Cu1 N1 C1 -148.2(5) . . . . ?
O1 Cu1 N1 C5 -45.2(4) . . . . ?
O5 Cu1 N1 C5 134.1(4) . . . . ?
O7 Cu1 N1 C5 -136.4(4) . . . . ?
O3 Cu1 N1 C5 44.1(4) . . . . ?
Cu2 Cu1 N1 C5 27.5(10) . . . . ?
O2 Cu2 N3 C11 39.1(4) . . . . ?
O4 Cu2 N3 C11 -51.3(5) . . . . ?
O8 Cu2 N3 C11 129.3(4) . . . . ?
O6 Cu2 N3 C11 -142.3(4) . . . . ?
Cu1 Cu2 N3 C11 154.6(4) . . . . ?
O2 Cu2 N3 C15 -137.9(4) . . . . ?
O4 Cu2 N3 C15 131.7(3) . . . . ?
O8 Cu2 N3 C15 -47.7(4) . . . . ?
O6 Cu2 N3 C15 40.7(4) . . . . ?
Cu1 Cu2 N3 C15 -22.4(8) . . . . ?
C5 N1 C1 C2 1.2(7) . . . . ?
Cu1 N1 C1 C2 176.9(3) . . . . ?
N1 C1 C2 C3 -0.5(7) . . . . ?
C1 C2 C3 C4 -0.4(7) . . . . ?
C2 C3 C4 C5 0.5(7) . . . . ?
C2 C3 C4 C6 179.6(4) . . . . ?
C1 N1 C5 C4 -1.1(7) . . . . ?
Cu1 N1 C5 C4 -177.0(3) . . . . ?
C3 C4 C5 N1 0.3(7) . . . . ?
C6 C4 C5 N1 -178.8(4) . . . . ?
C10 N2 C6 C4 -67.8(4) . . . . ?
C9 N2 C6 C4 169.8(3) . . . . ?
C10 N2 C6 C7 168.5(3) . . . . ?
C9 N2 C6 C7 46.1(4) . . . . ?
C3 C4 C6 N2 139.6(4) . . . . ?
C5 C4 C6 N2 -41.3(5) . . . . ?
C3 C4 C6 C7 -103.2(5) . . . . ?
C5 C4 C6 C7 75.9(6) . . . . ?
N2 C6 C7 C8 -32.0(5) . . . . ?
C4 C6 C7 C8 -154.9(4) . . . . ?
C6 C7 C8 C9 6.6(5) . . . . ?
C10 N2 C9 C8 -164.8(3) . . . . ?
C6 N2 C9 C8 -41.9(4) . . . . ?
C7 C8 C9 N2 20.5(5) . . . . ?
C15 N3 C11 C12 -0.4(7) . . . . ?
Cu2 N3 C11 C12 -177.3(3) . . . . ?
N3 C11 C12 C13 0.6(7) . . . . ?
C11 C12 C13 C14 -0.4(7) . . . . ?
C12 C13 C14 C15 0.0(7) . . . . ?
C12 C13 C14 C16 -177.1(4) . . . . ?
C11 N3 C15 C14 -0.1(7) . . . . ?
Cu2 N3 C15 C14 177.3(4) . . . . ?
C13 C14 C15 N3 0.3(7) . . . . ?
C16 C14 C15 N3 177.6(4) . . . . ?
C20 N4 C16 C14 -66.1(4) . . . . ?
C19 N4 C16 C14 170.8(3) . . . . ?
C20 N4 C16 C17 170.5(4) . . . . ?
C19 N4 C16 C17 47.4(4) . . . . ?
C13 C14 C16 N4 -45.9(6) . . . . ?
C15 C14 C16 N4 137.1(4) . . . . ?
C13 C14 C16 C17 70.9(6) . . . . ?
C15 C14 C16 C17 -106.1(5) . . . . ?
N4 C16 C17 C18 -35.2(5) . . . . ?
C14 C16 C17 C18 -158.4(4) . . . . ?
C16 C17 C18 C19 10.4(5) . . . . ?
C16 N4 C19 C18 -41.1(4) . . . . ?
C20 N4 C19 C18 -163.6(3) . . . . ?
C17 C18 C19 N4 17.9(5) . . . . ?
Cu1 O1 C21 O2 4.2(7) . . . . ?
Cu1 O1 C21 C22 -175.0(3) . . . . ?
Cu2 O2 C21 O1 0.0(7) . . . . ?
Cu2 O2 C21 C22 179.2(3) . . . . ?
O1 C21 C22 C23 5.6(7) . . . . ?
O2 C21 C22 C23 -173.7(5) . . . . ?
O1 C21 C22 C24 -173.9(5) . . . . ?
O2 C21 C22 C24 6.8(7) . . . . ?
Cu1 O3 C25 O4 0.3(7) . . . . ?
Cu1 O3 C25 C26 178.8(3) . . . . ?
Cu2 O4 C25 O3 1.4(6) . . . . ?
Cu2 O4 C25 C26 -177.1(3) . . . . ?
O3 C25 C26 C28 -179.1(5) . . . . ?
O4 C25 C26 C28 -0.5(6) . . . . ?
O3 C25 C26 C27 2.1(6) . . . . ?
O4 C25 C26 C27 -179.3(4) . . . . ?
Cu2 O6 C29 O5 -1.9(7) . . . . ?
Cu2 O6 C29 C30 177.5(3) . . . . ?
Cu1 O5 C29 O6 3.8(7) . . . . ?
Cu1 O5 C29 C30 -175.6(3) . . . . ?
O6 C29 C30 C32 -5.1(7) . . . . ?
O5 C29 C30 C32 174.4(5) . . . . ?
O6 C29 C30 C31 176.1(5) . . . . ?
O5 C29 C30 C31 -4.4(7) . . . . ?
Cu2 O8 C33 O7 5.2(7) . . . . ?
Cu2 O8 C33 C34 -175.9(3) . . . . ?
Cu1 O7 C33 O8 -1.5(6) . . . . ?
Cu1 O7 C33 C34 179.6(3) . . . . ?
O8 C33 C34 C36 0.7(6) . . . . ?
O7 C33 C34 C36 179.7(4) . . . . ?
O8 C33 C34 C35 -179.9(5) . . . . ?
O7 C33 C34 C35 -0.8(6) . . . . ?
