#------------------------------------------------------------------------------
#$Date: 2016-03-26 23:06:14 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180529 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/98/7219875.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_7219875
loop_
_publ_author_name
'Zhang, Sheng'
'Liu, Xiangyu'
'Yang, Qi'
'Wei, Qing'
'Xie, Gang'
'Chen, Sanping'
_publ_section_title
;
 Mixed-metal--organic frameworks (M′MOFs) from 1D to 3D based on
 the “organic” connectivity and the inorganic connectivity:
 syntheses, structures and magnetic properties
;
_journal_issue                   17
_journal_name_full               CrystEngComm
_journal_page_first              3312
_journal_paper_doi               10.1039/C5CE00126A
_journal_volume                  17
_journal_year                    2015
_chemical_formula_sum            'C12 H20 Ca2 Cu N6 O22'
_chemical_formula_weight         744.04
_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
_audit_update_record
;
2015-03-10 deposited with the CCDC.
2015-03-11 downloaded from the CCDC.
;
_cell_angle_alpha                94.5500(10)
_cell_angle_beta                 105.3350(10)
_cell_angle_gamma                95.4270(10)
_cell_formula_units_Z            1
_cell_length_a                   7.7073(7)
_cell_length_b                   8.5422(8)
_cell_length_c                   10.0834(9)
_cell_measurement_reflns_used    3524
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.10
_cell_measurement_theta_min      1.96
_cell_volume                     633.58(10)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_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  0.0144
_diffrn_reflns_av_sigmaI/netI    0.0311
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            3485
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.11
_exptl_absorpt_coefficient_mu    1.380
_exptl_absorpt_correction_T_max  0.9019
_exptl_absorpt_correction_T_min  0.7973
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.950
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             379
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.294
_refine_diff_density_min         -0.528
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     196
_refine_ls_number_reflns         2443
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.0401
_refine_ls_R_factor_gt           0.0356
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0450P)²+0.5000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0863
_refine_ls_wR_factor_ref         0.0895
_reflns_number_gt                2183
_reflns_number_total             2443
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5ce00126a2.cif
_cod_data_source_block           7
_cod_depositor_comments
'Adding full bibliography for 7219869--7219878.cif.'
_cod_original_sg_symbol_H-M      p-1
_cod_database_code               7219875
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
Cu1 Cu 0.5000 0.0000 0.5000 0.02474(15) Uani 1 2 d S
Ca1 Ca 0.19151(7) 0.67017(6) -0.00552(5) 0.02371(15) Uani 1 1 d .
O1 O 0.4793(3) 0.0280(2) 0.30513(18) 0.0264(4) Uani 1 1 d .
O2 O 0.3721(3) 0.1868(2) 0.14421(19) 0.0348(5) Uani 1 1 d .
O3 O 0.0983(2) 0.4437(2) 0.12648(19) 0.0310(5) Uani 1 1 d .
O4 O 0.3735(3) 0.5665(3) 0.2125(2) 0.0410(5) Uani 1 1 d .
O5 O 0.7898(3) 0.1907(2) 0.5650(2) 0.0342(5) Uani 1 1 d .
H5A H 0.8179 0.1381 0.5003 0.051 Uiso 1 1 d R
H5B H 0.7866 0.2884 0.5553 0.051 Uiso 1 1 d R
O6 O 0.1902(3) 0.7333(2) -0.2503(2) 0.0372(5) Uani 1 1 d .
O7 O 0.0745(3) 0.9337(3) -0.3436(2) 0.0409(5) Uani 1 1 d .
O8 O 0.1014(3) 0.9083(3) -0.1267(2) 0.0452(6) Uani 1 1 d .
O9 O 0.0631(3) 0.8108(3) 0.1492(2) 0.0425(6) Uani 1 1 d .
H9A H 0.0427 0.9067 0.1554 0.064 Uiso 1 1 d R
H9B H 0.1055 0.8157 0.2365 0.064 Uiso 1 1 d R
O10 O 0.4803(3) 0.8267(2) 0.0675(2) 0.0330(5) Uani 1 1 d .
H10A H 0.5286 0.8394 0.0018 0.050 Uiso 1 1 d R
H10B H 0.4900 0.8978 0.1339 0.050 Uiso 1 1 d R
O11 O 0.2937(4) 0.4459(3) -0.1037(3) 0.0628(8) Uani 1 1 d .
H11A H 0.3935 0.4592 -0.1246 0.094 Uiso 1 1 d R
H11B H 0.2461 0.3625 -0.0802 0.094 Uiso 1 1 d R
N1 N 0.3584(3) 0.1839(2) 0.4901(2) 0.0209(5) Uani 1 1 d .
N2 N 0.2148(3) 0.4659(3) 0.4480(2) 0.0273(5) Uani 1 1 d .
N3 N 0.1224(3) 0.8588(3) -0.2426(2) 0.0281(5) Uani 1 1 d .
C1 C 0.4011(3) 0.1481(3) 0.2614(3) 0.0222(5) Uani 1 1 d .
C2 C 0.3394(3) 0.2446(3) 0.3680(2) 0.0194(5) Uani 1 1 d .
C3 C 0.2999(4) 0.2586(3) 0.5869(3) 0.0248(6) Uani 1 1 d .
H3A H 0.3072 0.2164 0.6702 0.030 Uiso 1 1 calc R
C4 C 0.2273(4) 0.4008(3) 0.5641(3) 0.0295(6) Uani 1 1 d .
H4A H 0.1864 0.4515 0.6331 0.035 Uiso 1 1 calc R
C5 C 0.2670(3) 0.3871(3) 0.3476(3) 0.0208(5) Uani 1 1 d .
C6 C 0.2464(4) 0.4692(3) 0.2174(3) 0.0230(5) Uani 1 1 d .
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'
Ca Ca 0.2262 0.3064 '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'
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'
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
O1 Cu1 O1 180 2_656 .
O1 Cu1 N1 96.91(8) 2_656 .
O1 Cu1 N1 83.09(8) . .
O1 Cu1 N1 83.09(8) 2_656 2_656
O1 Cu1 N1 96.91(8) . 2_656
N1 Cu1 N1 180 . 2_656
O1 Cu1 O5 91.70(7) 2_656 .
O1 Cu1 O5 88.30(7) . .
N1 Cu1 O5 89.18(8) . .
N1 Cu1 O5 90.82(8) 2_656 .
O3 Ca1 O9 88.53(8) 2_565 .
O3 Ca1 O11 85.98(9) 2_565 .
O9 Ca1 O11 156.00(9) . .
O3 Ca1 O10 164.78(7) 2_565 .
O9 Ca1 O10 95.46(8) . .
O11 Ca1 O10 95.93(9) . .
O3 Ca1 O8 84.24(8) 2_565 .
O9 Ca1 O8 77.14(7) . .
O11 Ca1 O8 125.34(8) . .
O10 Ca1 O8 82.35(8) . .
O3 Ca1 O4 122.48(7) 2_565 .
O9 Ca1 O4 83.98(8) . .
O11 Ca1 O4 79.39(8) . .
O10 Ca1 O4 72.63(7) . .
O8 Ca1 O4 146.94(8) . .
O3 Ca1 O6 80.12(7) 2_565 .
O9 Ca1 O6 126.54(7) . .
O11 Ca1 O6 75.39(8) . .
O10 Ca1 O6 85.74(7) . .
O8 Ca1 O6 49.96(7) . .
O4 Ca1 O6 144.68(7) . .
O3 Ca1 O3 71.95(7) 2_565 .
O9 Ca1 O3 79.43(7) . .
O11 Ca1 O3 76.65(8) . .
O10 Ca1 O3 123.21(7) . .
O8 Ca1 O3 146.82(7) . .
O4 Ca1 O3 50.59(6) . .
O6 Ca1 O3 141.47(7) . .
O3 Ca1 C6 97.40(7) 2_565 .
O9 Ca1 C6 79.69(7) . .
O11 Ca1 C6 77.89(8) . .
O10 Ca1 C6 97.76(7) . .
O8 Ca1 C6 156.72(7) . .
O4 Ca1 C6 25.19(7) . .
O6 Ca1 C6 153.28(7) . .
O3 Ca1 C6 25.46(6) . .
O3 Ca1 N3 79.76(7) 2_565 .
O9 Ca1 N3 101.85(7) . .
O11 Ca1 N3 100.12(8) . .
O10 Ca1 N3 85.04(7) . .
O8 Ca1 N3 25.25(6) . .
O4 Ca1 N3 157.42(7) . .
O6 Ca1 N3 24.81(6) . .
O3 Ca1 N3 151.66(6) . .
C6 Ca1 N3 176.69(7) . .
O3 Ca1 Ca1 38.21(5) 2_565 2_565
O9 Ca1 Ca1 82.28(6) . 2_565
O11 Ca1 Ca1 78.98(8) . 2_565
O10 Ca1 Ca1 156.92(5) . 2_565
O8 Ca1 Ca1 119.08(6) . 2_565
O4 Ca1 Ca1 84.30(5) . 2_565
O6 Ca1 Ca1 114.12(5) . 2_565
O3 Ca1 Ca1 33.73(4) . 2_565
C6 Ca1 Ca1 59.19(5) . 2_565
N3 Ca1 Ca1 117.95(5) . 2_565
O3 Ca1 H11B 77.5 2_565 .
O9 Ca1 H11B 139.7 . .
O11 Ca1 H11B 16.8 . .
O10 Ca1 H11B 107.9 . .
O8 Ca1 H11B 137.0 . .
O4 Ca1 H11B 72.9 . .
O6 Ca1 H11B 88.4 . .
O3 Ca1 H11B 60.4 . .
C6 Ca1 H11B 65.3 . .
N3 Ca1 H11B 112.2 . .
Ca1 Ca1 H11B 63.4 2_565 .
C1 O1 Cu1 115.11(16) . .
C6 O3 Ca1 160.28(18) . 2_565
C6 O3 Ca1 91.66(15) . .
Ca1 O3 Ca1 108.05(7) 2_565 .
C6 O4 Ca1 93.62(16) . .
Cu1 O5 H5A 85.8 . .
Cu1 O5 H5B 120.7 . .
H5A O5 H5B 114.0 . .
N3 O6 Ca1 95.15(15) . .
N3 O8 Ca1 96.90(15) . .
Ca1 O9 H9A 130.5 . .
Ca1 O9 H9B 122.3 . .
H9A O9 H9B 91.0 . .
Ca1 O10 H10A 113.2 . .
Ca1 O10 H10B 113.8 . .
H10A O10 H10B 123.4 . .
Ca1 O11 H11A 118.0 . .
Ca1 O11 H11B 109.2 . .
H11A O11 H11B 127.5 . .
C3 N1 C2 118.7(2) . .
C3 N1 Cu1 129.72(17) . .
C2 N1 Cu1 111.18(16) . .
C4 N2 C5 117.8(2) . .
O7 N3 O6 122.2(2) . .
O7 N3 O8 120.2(2) . .
O6 N3 O8 117.6(2) . .
O7 N3 Ca1 173.37(19) . .
O6 N3 Ca1 60.04(13) . .
O8 N3 Ca1 57.85(13) . .
O2 C1 O1 126.2(2) . .
O2 C1 C2 119.2(2) . .
O1 C1 C2 114.6(2) . .
N1 C2 C5 120.3(2) . .
N1 C2 C1 115.3(2) . .
C5 C2 C1 124.5(2) . .
N1 C3 C4 120.0(2) . .
N1 C3 H3A 120.0 . .
C4 C3 H3A 120.0 . .
N2 C4 C3 122.3(2) . .
N2 C4 H4A 118.9 . .
C3 C4 H4A 118.9 . .
N2 C5 C2 120.8(2) . .
N2 C5 C6 114.4(2) . .
C2 C5 C6 124.8(2) . .
O4 C6 O3 123.9(2) . .
O4 C6 C5 117.6(2) . .
O3 C6 C5 118.3(2) . .
O4 C6 Ca1 61.20(14) . .
O3 C6 Ca1 62.88(13) . .
C5 C6 Ca1 170.46(17) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O1 1.9645(18) 2_656
Cu1 O1 1.9645(18) .
Cu1 N1 1.990(2) .
Cu1 N1 1.990(2) 2_656
Cu1 O5 2.538(2) .
Ca1 O3 2.3203(19) 2_565
Ca1 O9 2.366(2) .
Ca1 O11 2.380(2) .
Ca1 O10 2.387(2) .
Ca1 O8 2.515(2) .
Ca1 O4 2.549(2) .
Ca1 O6 2.566(2) .
Ca1 O3 2.584(2) .
Ca1 C6 2.903(3) .
Ca1 N3 2.949(2) .
Ca1 Ca1 3.9724(11) 2_565
Ca1 H11B 2.7779 .
O1 C1 1.288(3) .
O2 C1 1.221(3) .
O3 C6 1.248(3) .
O3 Ca1 2.3203(19) 2_565
O4 C6 1.238(3) .
O5 H5A 0.8500 .
O5 H5B 0.8500 .
O6 N3 1.242(3) .
O7 N3 1.237(3) .
O8 N3 1.267(3) .
O9 H9A 0.8500 .
O9 H9B 0.8500 .
O10 H10A 0.8500 .
O10 H10B 0.8500 .
O11 H11A 0.8500 .
O11 H11B 0.8499 .
N1 C3 1.324(3) .
N1 C2 1.351(3) .
N2 C4 1.321(4) .
N2 C5 1.341(3) .
C1 C2 1.505(3) .
C2 C5 1.394(3) .
C3 C4 1.394(4) .
C3 H3A 0.9300 .
C4 H4A 0.9300 .
C5 C6 1.516(3) .
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
O5 H5A O7 0.85 2.05 2.878(3) 164.9 2_665
O5 H5B N2 0.85 2.10 2.949(3) 174.5 2_666
O9 H9A O8 0.85 2.01 2.816(3) 157.4 2_575
O9 H9B O5 0.85 1.96 2.805(3) 175.0 2_666
O10 H10A O2 0.85 1.84 2.671(3) 165.8 2_665
O10 H10B O1 0.85 2.00 2.839(3) 167.1 1_565
O11 H11A O4 0.85 2.22 3.052(4) 164.9 2_665
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
O1 Cu1 O1 C1 -121(100) 2_656 .
N1 Cu1 O1 C1 4.04(18) . .
N1 Cu1 O1 C1 -175.96(18) 2_656 .
O5 Cu1 O1 C1 -85.34(18) . .
O3 Ca1 O3 C6 179.9(2) 2_565 .
O9 Ca1 O3 C6 -88.18(16) . .
O11 Ca1 O3 C6 89.82(17) . .
O10 Ca1 O3 C6 1.44(18) . .
O8 Ca1 O3 C6 -133.83(17) . .
O4 Ca1 O3 C6 2.69(15) . .
O6 Ca1 O3 C6 134.26(16) . .
N3 Ca1 O3 C6 176.41(16) . .
Ca1 Ca1 O3 C6 179.9(2) 2_565 .
O3 Ca1 O3 Ca1 0.0 2_565 2_565
O9 Ca1 O3 Ca1 91.91(9) . 2_565
O11 Ca1 O3 Ca1 -90.08(10) . 2_565
O10 Ca1 O3 Ca1 -178.46(7) . 2_565
O8 Ca1 O3 Ca1 46.26(16) . 2_565
O4 Ca1 O3 Ca1 -177.22(12) . 2_565
O6 Ca1 O3 Ca1 -45.64(14) . 2_565
C6 Ca1 O3 Ca1 -179.9(2) . 2_565
N3 Ca1 O3 Ca1 -3.49(18) . 2_565
O3 Ca1 O4 C6 -5.9(2) 2_565 .
O9 Ca1 O4 C6 78.54(18) . .
O11 Ca1 O4 C6 -84.09(18) . .
O10 Ca1 O4 C6 176.19(18) . .
O8 Ca1 O4 C6 133.63(18) . .
O6 Ca1 O4 C6 -128.99(17) . .
O3 Ca1 O4 C6 -2.72(15) . .
N3 Ca1 O4 C6 -174.95(17) . .
Ca1 Ca1 O4 C6 -4.27(16) 2_565 .
O3 Ca1 O6 N3 86.95(16) 2_565 .
O9 Ca1 O6 N3 6.3(2) . .
O11 Ca1 O6 N3 175.34(18) . .
O10 Ca1 O6 N3 -87.39(16) . .
O8 Ca1 O6 N3 -3.82(15) . .
O4 Ca1 O6 N3 -138.86(16) . .
O3 Ca1 O6 N3 130.59(15) . .
C6 Ca1 O6 N3 173.79(16) . .
Ca1 Ca1 O6 N3 104.80(15) 2_565 .
O3 Ca1 O8 N3 -78.16(17) 2_565 .
O9 Ca1 O8 N3 -167.96(19) . .
O11 Ca1 O8 N3 2.8(2) . .
O10 Ca1 O8 N3 94.62(17) . .
O4 Ca1 O8 N3 135.26(17) . .
O6 Ca1 O8 N3 3.76(15) . .
O3 Ca1 O8 N3 -121.82(17) . .
C6 Ca1 O8 N3 -173.52(17) . .
Ca1 Ca1 O8 N3 -94.49(17) 2_565 .
O1 Cu1 N1 C3 -0.2(2) 2_656 .
O1 Cu1 N1 C3 179.8(2) . .
N1 Cu1 N1 C3 5(100) 2_656 .
O5 Cu1 N1 C3 -91.8(2) . .
O1 Cu1 N1 C2 172.78(17) 2_656 .
O1 Cu1 N1 C2 -7.22(17) . .
N1 Cu1 N1 C2 178(100) 2_656 .
O5 Cu1 N1 C2 81.17(17) . .
Ca1 O6 N3 O7 -172.7(2) . .
Ca1 O6 N3 O8 6.6(3) . .
Ca1 O8 N3 O7 172.6(2) . .
Ca1 O8 N3 O6 -6.7(3) . .
O3 Ca1 N3 O7 23.0(17) 2_565 .
O9 Ca1 N3 O7 -63.3(17) . .
O11 Ca1 N3 O7 107.0(17) . .
O10 Ca1 N3 O7 -157.8(17) . .
O8 Ca1 N3 O7 -75.3(17) . .
O4 Ca1 N3 O7 -166.3(16) . .
O6 Ca1 N3 O7 111.6(17) . .
O3 Ca1 N3 O7 26.4(17) . .
C6 Ca1 N3 O7 54(2) . .
Ca1 Ca1 N3 O7 24.2(17) 2_565 .
O3 Ca1 N3 O6 -88.57(16) 2_565 .
O9 Ca1 N3 O6 -174.87(16) . .
O11 Ca1 N3 O6 -4.58(18) . .
O10 Ca1 N3 O6 90.58(16) . .
O8 Ca1 N3 O6 173.1(3) . .
O4 Ca1 N3 O6 82.1(2) . .
O3 Ca1 N3 O6 -85.2(2) . .
C6 Ca1 N3 O6 -57.4(13) . .
Ca1 Ca1 N3 O6 -87.39(16) 2_565 .
O3 Ca1 N3 O8 98.29(18) 2_565 .
O9 Ca1 N3 O8 11.99(19) . .
O11 Ca1 N3 O8 -177.72(18) . .
O10 Ca1 N3 O8 -82.56(18) . .
O4 Ca1 N3 O8 -91.0(3) . .
O6 Ca1 N3 O8 -173.1(3) . .
O3 Ca1 N3 O8 101.7(2) . .
C6 Ca1 N3 O8 129.4(12) . .
Ca1 Ca1 N3 O8 99.47(17) 2_565 .
Cu1 O1 C1 O2 -179.2(2) . .
Cu1 O1 C1 C2 -0.2(3) . .
C3 N1 C2 C5 2.9(4) . .
Cu1 N1 C2 C5 -170.96(18) . .
C3 N1 C2 C1 -177.1(2) . .
Cu1 N1 C2 C1 9.1(3) . .
O2 C1 C2 N1 172.9(2) . .
O1 C1 C2 N1 -6.2(3) . .
O2 C1 C2 C5 -7.1(4) . .
O1 C1 C2 C5 173.9(2) . .
C2 N1 C3 C4 -2.7(4) . .
Cu1 N1 C3 C4 169.8(2) . .
C5 N2 C4 C3 3.0(4) . .
N1 C3 C4 N2 -0.3(4) . .
C4 N2 C5 C2 -2.8(4) . .
C4 N2 C5 C6 179.4(2) . .
N1 C2 C5 N2 -0.1(4) . .
C1 C2 C5 N2 179.8(2) . .
N1 C2 C5 C6 177.5(2) . .
C1 C2 C5 C6 -2.5(4) . .
Ca1 O4 C6 O3 5.2(3) . .
Ca1 O4 C6 C5 -169.27(19) . .
Ca1 O3 C6 O4 174.6(4) 2_565 .
Ca1 O3 C6 O4 -5.2(3) . .
Ca1 O3 C6 C5 -11.0(7) 2_565 .
Ca1 O3 C6 C5 169.3(2) . .
Ca1 O3 C6 Ca1 179.7(6) 2_565 .
N2 C5 C6 O4 87.0(3) . .
C2 C5 C6 O4 -90.7(3) . .
N2 C5 C6 O3 -87.8(3) . .
C2 C5 C6 O3 94.5(3) . .
N2 C5 C6 Ca1 7.1(12) . .
C2 C5 C6 Ca1 -170.7(9) . .
O3 Ca1 C6 O4 175.02(17) 2_565 .
O9 Ca1 C6 O4 -97.84(18) . .
O11 Ca1 C6 O4 90.78(19) . .
O10 Ca1 C6 O4 -3.67(18) . .
O8 Ca1 C6 O4 -92.3(3) . .
O6 Ca1 C6 O4 92.3(2) . .
O3 Ca1 C6 O4 175.1(3) . .
N3 Ca1 C6 O4 144.1(12) . .
Ca1 Ca1 C6 O4 175.05(19) 2_565 .
O3 Ca1 C6 O3 -0.09(19) 2_565 .
O9 Ca1 C6 O3 87.05(16) . .
O11 Ca1 C6 O3 -84.34(17) . .
O10 Ca1 C6 O3 -178.78(15) . .
O8 Ca1 C6 O3 92.6(2) . .
O4 Ca1 C6 O3 -175.1(3) . .
O6 Ca1 C6 O3 -82.8(2) . .
N3 Ca1 C6 O3 -31.0(13) . .
Ca1 Ca1 C6 O3 -0.06(13) 2_565 .
O3 Ca1 C6 C5 -99.9(11) 2_565 .
O9 Ca1 C6 C5 -12.8(11) . .
O11 Ca1 C6 C5 175.8(11) . .
O10 Ca1 C6 C5 81.4(11) . .
O8 Ca1 C6 C5 -7.3(12) . .
O4 Ca1 C6 C5 85.0(11) . .
O6 Ca1 C6 C5 177.4(10) . .
O3 Ca1 C6 C5 -99.8(11) . .
N3 Ca1 C6 C5 -130.8(12) . .
Ca1 Ca1 C6 C5 -99.9(11) 2_565 .
