#------------------------------------------------------------------------------
#$Date: 2016-03-26 23:06:14 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180529 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/98/7219877.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_7219877
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 H24 Ca2 N6 Ni O24'
_chemical_formula_weight         775.24
_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                78.411(2)
_cell_angle_beta                 84.660(2)
_cell_angle_gamma                77.080(2)
_cell_formula_units_Z            1
_cell_length_a                   6.6503(9)
_cell_length_b                   7.9533(11)
_cell_length_c                   13.656(2)
_cell_measurement_reflns_used    3524
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.10
_cell_measurement_theta_min      1.96
_cell_volume                     688.78(17)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_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  0.0167
_diffrn_reflns_av_sigmaI/netI    0.0336
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            3674
_diffrn_reflns_theta_full        25.68
_diffrn_reflns_theta_max         25.68
_diffrn_reflns_theta_min         1.52
_exptl_absorpt_coefficient_mu    1.191
_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    1.869
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             398
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.577
_refine_diff_density_min         -0.520
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     235
_refine_ls_number_reflns         2571
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      1.000
_refine_ls_R_factor_all          0.0429
_refine_ls_R_factor_gt           0.0373
_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)+(0.0500P)²+0.9000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0971
_refine_ls_wR_factor_ref         0.1015
_reflns_number_gt                2243
_reflns_number_total             2571
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5ce00126a2.cif
_cod_data_source_block           4
_cod_depositor_comments
'Adding full bibliography for 7219869--7219878.cif.'
_cod_original_sg_symbol_H-M      p-1
_cod_database_code               7219877
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
Ca1 Ca 0.64476(8) 0.83893(7) 0.40980(4) 0.02185(16) Uani 1 1 d .
Ni1 Ni 0.5000 0.5000 1.0000 0.02506(16) Uani 1 2 d S
O1 O 0.3797(3) 0.4934(3) 0.86839(14) 0.0301(5) Uani 1 1 d .
O2 O 0.4139(3) 0.5852(3) 0.70377(15) 0.0361(5) Uani 1 1 d .
O3 O 0.8081(3) 0.6459(3) 0.57062(15) 0.0375(5) Uani 1 1 d .
O4 O 0.5948(3) 0.8950(2) 0.58311(14) 0.0287(5) Uani 1 1 d .
O5 O 0.4516(3) 0.8418(3) 0.26267(17) 0.0382(5) Uani 1 1 d .
O6 O 0.5166(4) 0.9645(3) 0.11052(17) 0.0515(7) Uani 1 1 d .
O7 O 0.6996(4) 0.9774(3) 0.23044(17) 0.0427(6) Uani 1 1 d .
O8 O 0.3623(5) 0.6915(4) 0.4774(2) 0.0612(8) Uani 1 1 d D
H8A H 0.338(9) 0.637(5) 0.436(2) 0.092 Uiso 1 1 d D
H8B H 0.381(8) 0.634(5) 0.5340(14) 0.092 Uiso 1 1 d D
O9 O 0.8415(4) 0.5916(3) 0.3502(2) 0.0457(6) Uani 1 1 d D
H9A H 0.947(4) 0.538(4) 0.378(3) 0.068 Uiso 1 1 d D
H9B H 0.769(5) 0.532(4) 0.334(3) 0.068 Uiso 1 1 d D
O10 O 0.9483(4) 0.9488(4) 0.40609(18) 0.0499(7) Uani 1 1 d D
H10A H 1.042(5) 0.915(5) 0.445(2) 0.075 Uiso 1 1 d D
H10B H 0.968(6) 1.025(4) 0.358(2) 0.075 Uiso 1 1 d D
O11 O 0.7007(4) 0.2566(3) 0.99772(17) 0.0369(5) Uani 1 1 d D
H11A H 0.756(6) 0.255(5) 0.9418(14) 0.055 Uiso 1 1 d D
H11B H 0.645(6) 0.174(3) 1.021(2) 0.055 Uiso 1 1 d D
O12 O 0.8719(5) 0.2507(5) 0.8155(2) 0.0672(8) Uani 1 1 d D
H12A H 0.814(6) 0.203(7) 0.781(3) 0.101 Uiso 1 1 d D
H12B H 0.990(4) 0.263(7) 0.795(4) 0.101 Uiso 1 1 d D
N1 N 0.5562(4) 0.9282(3) 0.19887(18) 0.0316(6) Uani 1 1 d .
N2 N 0.6939(4) 0.6248(3) 0.90220(17) 0.0250(5) Uani 1 1 d .
N3 N 0.9102(4) 0.8016(3) 0.74815(18) 0.0278(5) Uani 1 1 d .
C1 C 0.8481(4) 0.6927(4) 0.9207(2) 0.0296(6) Uani 1 1 d .
H1A H 0.8838 0.6807 0.9864 0.036 Uiso 1 1 calc R
C2 C 0.9564(5) 0.7809(4) 0.8436(2) 0.0319(7) Uani 1 1 d .
H2A H 1.0641 0.8271 0.8585 0.038 Uiso 1 1 calc R
C3 C 0.6451(4) 0.6434(3) 0.80659(19) 0.0223(6) Uani 1 1 d .
C4 C 0.7566(4) 0.7311(3) 0.7298(2) 0.0221(6) Uani 1 1 d .
C5 C 0.4643(4) 0.5676(4) 0.7910(2) 0.0255(6) Uani 1 1 d .
C6 C 0.7144(4) 0.7560(4) 0.6209(2) 0.0253(6) 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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 '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
O9 Ca1 O4 161.18(8) . 2_676
O9 Ca1 O10 89.50(10) . .
O4 Ca1 O10 97.27(9) 2_676 .
O9 Ca1 O8 93.37(10) . .
O4 Ca1 O8 86.57(9) 2_676 .
O10 Ca1 O8 159.08(10) . .
O9 Ca1 O4 128.90(8) . .
O4 Ca1 O4 69.48(7) 2_676 .
O10 Ca1 O4 84.19(8) . .
O8 Ca1 O4 77.90(10) . .
O9 Ca1 O5 78.88(8) . .
O4 Ca1 O5 82.96(7) 2_676 .
O10 Ca1 O5 125.92(8) . .
O8 Ca1 O5 74.91(10) . .
O4 Ca1 O5 142.12(7) . .
O9 Ca1 O7 80.94(9) . .
O4 Ca1 O7 83.79(8) 2_676 .
O10 Ca1 O7 75.46(8) . .
O8 Ca1 O7 125.46(10) . .
O4 Ca1 O7 143.97(8) . .
O5 Ca1 O7 50.68(7) . .
O9 Ca1 O3 77.74(8) . .
O4 Ca1 O3 120.67(7) 2_676 .
O10 Ca1 O3 79.95(8) . .
O8 Ca1 O3 80.42(9) . .
O4 Ca1 O3 51.21(6) . .
O5 Ca1 O3 144.68(8) . .
O7 Ca1 O3 147.39(8) . .
O9 Ca1 C6 103.27(9) . .
O4 Ca1 C6 95.14(7) 2_676 .
O10 Ca1 C6 81.08(8) . .
O8 Ca1 C6 78.09(10) . .
O4 Ca1 C6 25.67(7) . .
O5 Ca1 C6 153.00(8) . .
O7 Ca1 C6 156.15(8) . .
O3 Ca1 C6 25.55(7) . .
O9 Ca1 N1 78.53(8) . .
O4 Ca1 N1 82.96(7) 2_676 .
O10 Ca1 N1 100.62(8) . .
O8 Ca1 N1 100.26(10) . .
O4 Ca1 N1 152.43(7) . .
O5 Ca1 N1 25.38(7) . .
O7 Ca1 N1 25.29(7) . .
O3 Ca1 N1 156.25(7) . .
C6 Ca1 N1 177.58(8) . .
O9 Ca1 Ca1 162.44(7) . 2_676
O4 Ca1 Ca1 35.68(5) 2_676 2_676
O10 Ca1 Ca1 90.69(8) . 2_676
O8 Ca1 Ca1 80.44(8) . 2_676
O4 Ca1 Ca1 33.81(4) . 2_676
O5 Ca1 Ca1 114.75(6) . 2_676
O7 Ca1 Ca1 116.06(6) . 2_676
O3 Ca1 Ca1 85.01(5) . 2_676
C6 Ca1 Ca1 59.47(6) . 2_676
N1 Ca1 Ca1 118.64(5) . 2_676
O9 Ca1 H9B 15.9(5) . .
O4 Ca1 H9B 149.8(6) 2_676 .
O10 Ca1 H9B 105.2(6) . .
O8 Ca1 H9B 79.7(7) . .
O4 Ca1 H9B 132.0(9) . .
O5 Ca1 H9B 67.6(6) . .
O7 Ca1 H9B 82.6(9) . .
O3 Ca1 H9B 83.6(8) . .
C6 Ca1 H9B 108.0(8) . .
N1 Ca1 H9B 73.3(8) . .
Ca1 Ca1 H9B 158.5(8) 2_676 .
N2 Ni1 N2 180 . 2_667
N2 Ni1 O1 99.14(8) . 2_667
N2 Ni1 O1 80.86(8) 2_667 2_667
N2 Ni1 O1 80.86(8) . .
N2 Ni1 O1 99.14(8) 2_667 .
O1 Ni1 O1 180 2_667 .
N2 Ni1 O11 88.97(9) . 2_667
N2 Ni1 O11 91.03(9) 2_667 2_667
O1 Ni1 O11 91.36(9) 2_667 2_667
O1 Ni1 O11 88.64(9) . 2_667
N2 Ni1 O11 91.03(9) . .
N2 Ni1 O11 88.97(9) 2_667 .
O1 Ni1 O11 88.64(9) 2_667 .
O1 Ni1 O11 91.36(9) . .
O11 Ni1 O11 180 2_667 .
C5 O1 Ni1 115.09(18) . .
C6 O3 Ca1 90.52(16) . .
C6 O4 Ca1 153.79(18) . 2_676
C6 O4 Ca1 95.65(16) . .
Ca1 O4 Ca1 110.52(7) 2_676 .
N1 O5 Ca1 96.85(17) . .
N1 O7 Ca1 95.70(17) . .
Ca1 O8 H8A 109(4) . .
Ca1 O8 H8B 113(4) . .
H8A O8 H8B 114.8(19) . .
Ca1 O9 H9A 119(3) . .
Ca1 O9 H9B 112(3) . .
H9A O9 H9B 116.1(19) . .
Ca1 O10 H10A 128(3) . .
Ca1 O10 H10B 117(3) . .
H10A O10 H10B 115.2(19) . .
Ni1 O11 H11A 110(3) . .
Ni1 O11 H11B 112(3) . .
H11A O11 H11B 115.4(19) . .
H12A O12 H12B 115.2(19) . .
O6 N1 O7 121.9(3) . .
O6 N1 O5 121.3(3) . .
O7 N1 O5 116.8(2) . .
O6 N1 Ca1 179.0(2) . .
O7 N1 Ca1 59.01(14) . .
O5 N1 Ca1 57.77(14) . .
C1 N2 C3 118.6(2) . .
C1 N2 Ni1 129.34(19) . .
C3 N2 Ni1 111.98(18) . .
C4 N3 C2 117.3(2) . .
N2 C1 C2 120.8(3) . .
N2 C1 H1A 119.6 . .
C2 C1 H1A 119.6 . .
N3 C2 C1 121.7(3) . .
N3 C2 H2A 119.2 . .
C1 C2 H2A 119.2 . .
N2 C3 C4 120.0(2) . .
N2 C3 C5 115.9(2) . .
C4 C3 C5 124.1(2) . .
N3 C4 C3 121.6(3) . .
N3 C4 C6 114.9(2) . .
C3 C4 C6 123.5(2) . .
O2 C5 O1 126.6(3) . .
O2 C5 C3 117.3(2) . .
O1 C5 C3 116.1(2) . .
O3 C6 O4 122.6(3) . .
O3 C6 C4 119.5(2) . .
O4 C6 C4 117.7(2) . .
O3 C6 Ca1 63.93(15) . .
O4 C6 Ca1 58.68(14) . .
C4 C6 Ca1 174.0(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ca1 O9 2.354(2) .
Ca1 O4 2.3605(19) 2_676
Ca1 O10 2.365(2) .
Ca1 O8 2.446(3) .
Ca1 O4 2.474(2) .
Ca1 O5 2.477(2) .
Ca1 O7 2.505(2) .
Ca1 O3 2.589(2) .
Ca1 C6 2.882(3) .
Ca1 N1 2.908(3) .
Ca1 H9B 2.77(3) .
Ni1 N2 2.037(2) .
Ni1 N2 2.037(2) 2_667
Ni1 O1 2.049(2) 2_667
Ni1 O1 2.049(2) .
Ni1 O11 2.095(2) 2_667
Ni1 O11 2.095(2) .
O1 C5 1.252(3) .
O2 C5 1.240(4) .
O3 C6 1.243(3) .
O4 C6 1.255(3) .
O4 Ca1 2.3605(19) 2_676
O5 N1 1.255(3) .
O6 N1 1.222(3) .
O7 N1 1.249(3) .
O8 H8A 0.823(10) .
O8 H8B 0.822(10) .
O9 H9A 0.815(10) .
O9 H9B 0.820(10) .
O10 H10A 0.818(10) .
O10 H10B 0.822(10) .
O11 H11A 0.817(10) .
O11 H11B 0.819(10) .
O12 H12A 0.825(10) .
O12 H12B 0.827(10) .
N2 C1 1.325(4) .
N2 C3 1.346(3) .
N3 C4 1.335(4) .
N3 C2 1.337(4) .
C1 C2 1.381(4) .
C1 H1A 0.9300 .
C2 H2A 0.9300 .
C3 C4 1.389(4) .
C3 C5 1.509(4) .
C4 C6 1.504(4) .
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
N2 Ni1 O1 C5 -2.2(2) . .
N2 Ni1 O1 C5 177.8(2) 2_667 .
O1 Ni1 O1 C5 -59(100) 2_667 .
O11 Ni1 O1 C5 87.0(2) 2_667 .
O11 Ni1 O1 C5 -93.0(2) . .
O9 Ca1 O3 C6 -178.00(19) . .
O4 Ca1 O3 C6 -2.2(2) 2_676 .
O10 Ca1 O3 C6 90.32(19) . .
O8 Ca1 O3 C6 -82.40(19) . .
O4 Ca1 O3 C6 -0.28(16) . .
O5 Ca1 O3 C6 -128.40(19) . .
O7 Ca1 O3 C6 131.71(19) . .
N1 Ca1 O3 C6 -176.12(19) . .
Ca1 Ca1 O3 C6 -1.27(17) 2_676 .
O9 Ca1 O4 C6 3.1(2) . .
O4 Ca1 O4 C6 178.5(2) 2_676 .
O10 Ca1 O4 C6 -81.48(18) . .
O8 Ca1 O4 C6 87.65(18) . .
O5 Ca1 O4 C6 132.48(17) . .
O7 Ca1 O4 C6 -136.80(18) . .
O3 Ca1 O4 C6 0.28(16) . .
N1 Ca1 O4 C6 176.66(18) . .
Ca1 Ca1 O4 C6 178.5(2) 2_676 .
O9 Ca1 O4 Ca1 -175.36(9) . 2_676
O4 Ca1 O4 Ca1 0.0 2_676 2_676
O10 Ca1 O4 Ca1 100.01(10) . 2_676
O8 Ca1 O4 Ca1 -90.86(10) . 2_676
O5 Ca1 O4 Ca1 -46.03(15) . 2_676
O7 Ca1 O4 Ca1 44.70(16) . 2_676
O3 Ca1 O4 Ca1 -178.22(13) . 2_676
C6 Ca1 O4 Ca1 -178.5(2) . 2_676
N1 Ca1 O4 Ca1 -1.8(2) . 2_676
O9 Ca1 O5 N1 -86.64(18) . .
O4 Ca1 O5 N1 88.42(17) 2_676 .
O10 Ca1 O5 N1 -5.5(2) . .
O8 Ca1 O5 N1 176.76(19) . .
O4 Ca1 O5 N1 131.20(16) . .
O7 Ca1 O5 N1 0.69(16) . .
O3 Ca1 O5 N1 -135.97(16) . .
C6 Ca1 O5 N1 175.92(17) . .
Ca1 Ca1 O5 N1 105.04(16) 2_676 .
O9 Ca1 O7 N1 82.31(18) . .
O4 Ca1 O7 N1 -86.66(18) 2_676 .
O10 Ca1 O7 N1 174.2(2) . .
O8 Ca1 O7 N1 -5.4(2) . .
O4 Ca1 O7 N1 -128.16(17) . .
O5 Ca1 O7 N1 -0.70(16) . .
O3 Ca1 O7 N1 131.89(18) . .
C6 Ca1 O7 N1 -175.34(18) . .
Ca1 Ca1 O7 N1 -102.34(17) 2_676 .
Ca1 O7 N1 O6 179.9(3) . .
Ca1 O7 N1 O5 1.2(3) . .
Ca1 O5 N1 O6 -180.0(3) . .
Ca1 O5 N1 O7 -1.2(3) . .
O9 Ca1 N1 O6 90(14) . .
O4 Ca1 N1 O6 -86(14) 2_676 .
O10 Ca1 N1 O6 178(100) . .
O8 Ca1 N1 O6 -1(14) . .
O4 Ca1 N1 O6 -84(14) . .
O5 Ca1 N1 O6 2(14) . .
O7 Ca1 N1 O6 -176(100) . .
O3 Ca1 N1 O6 89(14) . .
C6 Ca1 N1 O6 -48(15) . .
Ca1 Ca1 N1 O6 -86(14) 2_676 .
O9 Ca1 N1 O7 -93.05(19) . .
O4 Ca1 N1 O7 90.35(18) 2_676 .
O10 Ca1 N1 O7 -5.8(2) . .
O8 Ca1 N1 O7 175.56(19) . .
O4 Ca1 N1 O7 92.1(2) . .
O5 Ca1 N1 O7 178.7(3) . .
O3 Ca1 N1 O7 -94.9(3) . .
C6 Ca1 N1 O7 128.8(18) . .
Ca1 Ca1 N1 O7 90.93(18) 2_676 .
O9 Ca1 N1 O5 88.20(18) . .
O4 Ca1 N1 O5 -88.39(17) 2_676 .
O10 Ca1 N1 O5 175.50(18) . .
O8 Ca1 N1 O5 -3.18(19) . .
O4 Ca1 N1 O5 -86.6(2) . .
O7 Ca1 N1 O5 -178.7(3) . .
O3 Ca1 N1 O5 86.3(3) . .
C6 Ca1 N1 O5 -49.9(19) . .
Ca1 Ca1 N1 O5 -87.82(17) 2_676 .
N2 Ni1 N2 C1 -152(100) 2_667 .
O1 Ni1 N2 C1 -1.4(3) 2_667 .
O1 Ni1 N2 C1 178.6(3) . .
O11 Ni1 N2 C1 89.8(3) 2_667 .
O11 Ni1 N2 C1 -90.2(3) . .
N2 Ni1 N2 C3 31(100) 2_667 .
O1 Ni1 N2 C3 -178.39(18) 2_667 .
O1 Ni1 N2 C3 1.61(18) . .
O11 Ni1 N2 C3 -87.18(19) 2_667 .
O11 Ni1 N2 C3 92.82(19) . .
C3 N2 C1 C2 0.1(4) . .
Ni1 N2 C1 C2 -176.7(2) . .
C4 N3 C2 C1 -1.0(4) . .
N2 C1 C2 N3 0.1(5) . .
C1 N2 C3 C4 0.4(4) . .
Ni1 N2 C3 C4 177.78(19) . .
C1 N2 C3 C5 -178.3(2) . .
Ni1 N2 C3 C5 -1.0(3) . .
C2 N3 C4 C3 1.6(4) . .
C2 N3 C4 C6 -179.0(2) . .
N2 C3 C4 N3 -1.4(4) . .
C5 C3 C4 N3 177.3(2) . .
N2 C3 C4 C6 179.3(2) . .
C5 C3 C4 C6 -2.0(4) . .
Ni1 O1 C5 O2 -177.5(2) . .
Ni1 O1 C5 C3 2.2(3) . .
N2 C3 C5 O2 178.9(3) . .
C4 C3 C5 O2 0.2(4) . .
N2 C3 C5 O1 -0.8(4) . .
C4 C3 C5 O1 -179.5(3) . .
Ca1 O3 C6 O4 0.5(3) . .
Ca1 O3 C6 C4 -174.5(2) . .
Ca1 O4 C6 O3 176.3(3) 2_676 .
Ca1 O4 C6 O3 -0.5(3) . .
Ca1 O4 C6 C4 -8.6(6) 2_676 .
Ca1 O4 C6 C4 174.5(2) . .
Ca1 O4 C6 Ca1 176.8(5) 2_676 .
N3 C4 C6 O3 89.0(3) . .
C3 C4 C6 O3 -91.6(3) . .
N3 C4 C6 O4 -86.2(3) . .
C3 C4 C6 O4 93.2(3) . .
N3 C4 C6 Ca1 -34.5(19) . .
C3 C4 C6 Ca1 144.8(17) . .
O9 Ca1 C6 O3 2.0(2) . .
O4 Ca1 C6 O3 178.09(18) 2_676 .
O10 Ca1 C6 O3 -85.34(19) . .
O8 Ca1 C6 O3 92.69(19) . .
O4 Ca1 C6 O3 179.5(3) . .
O5 Ca1 C6 O3 93.5(2) . .
O7 Ca1 C6 O3 -95.6(3) . .
N1 Ca1 C6 O3 139.8(18) . .
Ca1 Ca1 C6 O3 178.5(2) 2_676 .
O9 Ca1 C6 O4 -177.48(17) . .
O4 Ca1 C6 O4 -1.4(2) 2_676 .
O10 Ca1 C6 O4 95.16(18) . .
O8 Ca1 C6 O4 -86.80(18) . .
O5 Ca1 C6 O4 -86.0(2) . .
O7 Ca1 C6 O4 84.9(3) . .
O3 Ca1 C6 O4 -179.5(3) . .
N1 Ca1 C6 O4 -39.7(19) . .
Ca1 Ca1 C6 O4 -0.97(14) 2_676 .
O9 Ca1 C6 C4 128.1(18) . .
O4 Ca1 C6 C4 -55.8(18) 2_676 .
O10 Ca1 C6 C4 40.8(18) . .
O8 Ca1 C6 C4 -141.2(18) . .
O4 Ca1 C6 C4 -54.4(17) . .
O5 Ca1 C6 C4 -140.4(17) . .
O7 Ca1 C6 C4 30.5(19) . .
O3 Ca1 C6 C4 126.1(19) . .
N1 Ca1 C6 C4 -94(3) . .
Ca1 Ca1 C6 C4 -55.3(18) 2_676 .
