#------------------------------------------------------------------------------
#$Date: 2016-03-24 03:30:43 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179634 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/98/4509853.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_4509853
loop_
_publ_author_name
'Cortijo, Miguel'
'Herrero, Santiago'
'Jiménez-Aparicio, Reyes'
'Perles, Josefina'
'Priego, José L.'
'Torroba, Javier'
_publ_section_title
;
 Tuning of Adsorption and Magnetic Properties in a Series of
 Self-Templated Isostructural Ni(II) Metal−Organic Frameworks
;
_journal_issue                   2
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              716
_journal_paper_doi               10.1021/cg401590w
_journal_volume                  14
_journal_year                    2014
_chemical_formula_sum            'C38 H29 N5 Ni4 O15'
_chemical_formula_weight         1030.50
_chemical_name_common            JMC179verdes
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 102.8369(16)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.0294(11)
_cell_length_b                   18.5533(14)
_cell_length_c                   22.0018(17)
_cell_measurement_temperature    296.(2)
_cell_volume                     5185.7(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296.(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1386
_diffrn_reflns_av_sigmaI/netI    0.1371
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            39678
_diffrn_reflns_theta_full        25.12
_diffrn_reflns_theta_max         25.12
_diffrn_reflns_theta_min         1.45
_exptl_absorpt_coefficient_mu    1.490
_exptl_absorpt_correction_T_max  0.88
_exptl_absorpt_correction_T_min  0.71
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            'clear green'
_exptl_crystal_density_diffrn    1.320
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             2096
_exptl_crystal_size_max          0.520
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.090
_refine_diff_density_max         2.645
_refine_diff_density_min         -0.876
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     562
_refine_ls_number_reflns         9211
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.1615
_refine_ls_R_factor_gt           0.0824
_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)+(0.1568P)²+45.9166P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2389
_refine_ls_wR_factor_ref         0.3001
_reflns_number_gt                4974
_reflns_number_total             9211
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg401590w_si_002.cif
_cod_data_source_block           2
_cod_database_code               4509853
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
C C1 0.7951(8) 0.8588(6) 0.1945(6) 0.028(3) Uani d . 1
C C2 0.7341(8) 0.9207(6) 0.2117(5) 0.027(3) Uani d . 1
C C3 0.7763(8) 0.9656(7) 0.2600(5) 0.032(3) Uani d . 1
H H3 0.8454 0.9591 0.2821 0.039 Uiso calc R 1
C C4 0.7854(9) 0.5214(7) 0.2238(6) 0.035(3) Uani d . 1
H H4 0.7566 0.5509 0.1902 0.042 Uiso calc R 1
C C5 0.9202(9) 0.4913(7) 0.3034(6) 0.042(3) Uani d . 1
H H5 0.9877 0.5005 0.3266 0.051 Uiso calc R 1
C C6 0.6342(10) 0.9357(7) 0.1789(6) 0.046(4) Uani d . 1
H H6 0.6036 0.9078 0.1445 0.055 Uiso calc R 1
C C10 1.3377(10) 0.6667(9) 0.2009(7) 0.059(4) Uani d . 1
H H10 1.3071 0.6548 0.2339 0.071 Uiso calc R 1
C C8 0.4930(10) 0.6905(7) 0.1671(6) 0.043(3) Uani d . 1
C C12 0.4307(11) 0.7014(10) 0.1087(7) 0.063(5) Uani d . 1
H H12 0.4606 0.7107 0.0749 0.076 Uiso calc R 1
C C7 0.6131(9) 0.6931(8) 0.1763(7) 0.046(4) Uani d . 1
O O6 0.6649(8) 0.7005(7) 0.2303(5) 0.075(4) Uani d . 1
C C9 0.4473(11) 0.6728(10) 0.2135(7) 0.062(5) Uani d . 1
H H9 0.4875 0.6646 0.2534 0.075 Uiso calc R 1
C C13 1.0471(8) 0.7034(7) 0.3418(5) 0.028(3) Uani d . 1
C C14 1.1046(9) 0.7175(6) 0.4080(5) 0.031(3) Uani d . 1
C C15 1.1884(12) 0.7668(9) 0.4190(6) 0.054(4) Uani d . 1
H H15 1.208 0.7903 0.3859 0.065 Uiso calc R 1
C C16 1.2411(11) 0.7799(8) 0.4793(6) 0.049(4) Uani d . 1
H H16 1.2968 0.8125 0.486 0.058 Uiso calc R 1
C C17 0.6421(12) 0.8012(9) 0.0168(6) 0.058(4) Uani d . 1
H H17 0.6259 0.8259 0.0503 0.069 Uiso calc R 1
C C18 1.0875(11) 0.6814(8) 0.4585(6) 0.051(4) Uani d . 1
H H18 1.038 0.6444 0.4531 0.061 Uiso calc R 1
C C19 1.1695(8) 0.5193(7) 0.2253(6) 0.032(3) Uani d . 1
C C20 1.2477(8) 0.4580(6) 0.2454(5) 0.031(3) Uani d . 1
C C21 1.2428(9) 0.4092(7) 0.2930(6) 0.039(3) Uani d . 1
H H21 1.1905 0.4132 0.3154 0.047 Uiso calc R 1
C C22 1.1833(10) 0.8549(7) 0.1939(6) 0.041(3) Uani d . 1
H H22 1.1887 0.8217 0.1631 0.05 Uiso calc R 1
C C23 1.0999(10) 0.8960(7) 0.2684(6) 0.039(3) Uani d . 1
H H23 1.0464 0.8917 0.29 0.046 Uiso calc R 1
C C24 1.3299(10) 0.4507(7) 0.2163(6) 0.042(3) Uani d . 1
H H24 1.3376 0.4835 0.1857 0.05 Uiso calc R 1
C C25 0.8846(8) 0.5775(6) 0.0937(5) 0.023(2) Uani d . 1
C C26 0.8752(8) 0.5168(6) 0.0471(5) 0.023(2) Uani d . 1
C C27 0.7954(9) 0.5175(7) -0.0059(5) 0.036(3) Uani d . 1
H H27 0.7424 0.5519 -0.0102 0.043 Uiso calc R 1
C C28 1.2065(9) 0.5325(7) 0.0524(6) 0.035(3) Uani d . 1
H H28 1.2609 0.5305 0.0879 0.042 Uiso calc R 1
C C29 1.0614(8) 0.5889(6) -0.0061(5) 0.029(3) Uani d . 1
H H29 1.0149 0.6276 -0.0118 0.035 Uiso calc R 1
C C30 0.9467(9) 0.4608(6) 0.0544(5) 0.031(3) Uani d . 1
H H30 0.9989 0.4563 0.0907 0.037 Uiso calc R 1
C C31 0.9924(9) 0.7676(6) 0.0746(5) 0.026(2) Uani d . 1
N N1 0.8822(7) 0.5334(5) 0.2547(4) 0.027(2) Uani d . 1
O O5 0.6476(6) 0.6852(5) 0.1292(4) 0.042(2) Uani d . 1
N N3 0.7164(7) 0.7518(5) 0.0290(4) 0.031(2) Uani d . 1
N N4 1.1041(7) 0.8475(5) 0.2231(4) 0.027(2) Uani d . 1
N N5 1.1327(7) 0.5839(5) 0.0485(4) 0.026(2) Uani d . 1
O O1 0.8753(5) 0.6900(4) 0.2056(3) 0.0175(15) Uani d . 1
H H1 0.8341 0.6967 0.2374 0.021 Uiso calc R 1
O O2 1.0864(5) 0.6834(4) 0.2077(3) 0.0209(16) Uani d . 1
H H2 1.1505 0.6866 0.2408 0.025 Uiso calc R 1
O O3 0.7469(6) 0.8187(4) 0.1497(4) 0.0324(19) Uani d . 1
O O4 0.8866(5) 0.8481(4) 0.2254(3) 0.0281(18) Uani d . 1
N N2 1.2747(7) 0.6766(5) 0.1461(5) 0.033(2) Uani d . 1
O O7 1.0303(6) 0.7595(4) 0.3093(3) 0.0301(18) Uani d . 1
O O8 1.0233(6) 0.6406(4) 0.3245(3) 0.0284(18) Uani d . 1
O O9 1.1027(6) 0.5313(4) 0.2564(4) 0.0310(19) Uani d . 1
O O10 1.1828(6) 0.5511(4) 0.1780(4) 0.034(2) Uani d . 1
O O11 0.8141(6) 0.6240(4) 0.0835(4) 0.033(2) Uani d . 1
O O12 0.9674(5) 0.5784(4) 0.1373(3) 0.0254(17) Uani d . 1
O O13 0.9374(5) 0.7738(4) 0.1154(3) 0.0266(17) Uani d . 1
O O14 1.0592(7) 0.7187(4) 0.0748(4) 0.037(2) Uani d . 1
Ni Ni1 0.79018(10) 0.72184(7) 0.12052(6) 0.0211(4) Uani d . 1
Ni Ni2 0.98847(9) 0.76794(7) 0.21375(6) 0.0188(4) Uani d . 1
Ni Ni3 0.98358(10) 0.61003(7) 0.23174(6) 0.0194(4) Uani d . 1
Ni Ni4 1.11872(10) 0.63827(8) 0.13145(6) 0.0224(4) Uani d . 1
C C32 0.9824(9) 0.8231(7) 0.0257(6) 0.036(3) Uani d . 1
C C37 0.9102(11) 0.8792(8) 0.0205(7) 0.056(4) Uani d . 1
H H37 0.8663 0.8819 0.0485 0.067 Uiso calc R 1
C C33 1.0463(12) 0.8199(9) -0.0171(7) 0.057(4) Uani d . 1
H H33 1.0944 0.7825 -0.0154 0.069 Uiso calc R 1
C C35 0.9683(17) 0.9277(11) -0.0653(10) 0.089(7) Uani d . 1
C C34 1.0375(18) 0.8728(11) -0.0625(9) 0.092(7) Uani d . 1
H H34 1.0798 0.8705 -0.0913 0.11 Uiso calc R 1
C C36 0.9026(15) 0.9307(10) -0.0250(10) 0.085(6) Uani d . 1
H H36 0.853 0.9674 -0.0284 0.103 Uiso calc R 1
C C11 1.3217(10) 0.6981(8) 0.1014(7) 0.050(4) Uani d . 1
H H11 1.2796 0.7117 0.0632 0.06 Uiso calc R 1
O O15 0.9596(13) 0.9833(9) -0.1082(7) 0.121(6) Uani d . 1
C C38 1.035(2) 0.9910(13) -0.1455(11) 0.130(10) Uani d . 1
H H38A 1.1011 1.007 -0.1199 0.196 Uiso calc R 1
H H38B 1.0109 1.0259 -0.1777 0.196 Uiso calc R 1
H H38C 1.0455 0.9455 -0.1641 0.196 Uiso calc R 1
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'
Ni Ni 0.3393 1.1124 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
O4 C1 O3 . . 124.8(10)
O4 C1 C2 . . 118.8(10)
O3 C1 C2 . . 116.3(9)
C3 C2 C6 . . 117.3(10)
C3 C2 C1 . . 121.3(10)
C6 C2 C1 . . 121.4(10)
C2 C3 C4 . 2_655 119.4(10)
C2 C3 H3 . . 120.3
C4 C3 H3 2_655 . 120.3
N1 C4 C3 . 2_645 122.2(11)
N1 C4 H4 . . 118.9
C3 C4 H4 2_645 . 118.9
N1 C5 C6 . 2_645 123.6(11)
N1 C5 H5 . . 118.2
C6 C5 H5 2_645 . 118.2
C5 C6 C2 2_655 . 119.9(12)
C5 C6 H6 2_655 . 120.0
C2 C6 H6 . . 120.0
N2 C10 C9 . 1_655 125.1(14)
N2 C10 H10 . . 117.5
C9 C10 H10 1_655 . 117.5
C9 C8 C12 . . 118.8(13)
C9 C8 C7 . . 121.5(13)
C12 C8 C7 . . 119.5(12)
C8 C12 C11 . 1_455 118.5(13)
C8 C12 H12 . . 120.7
C11 C12 H12 1_455 . 120.7
O5 C7 O6 . . 126.9(11)
O5 C7 C8 . . 116.1(12)
O6 C7 C8 . . 117.0(13)
C8 C9 C10 . 1_455 118.6(14)
C8 C9 H9 . . 120.7
C10 C9 H9 1_455 . 120.7
O8 C13 O7 . . 127.1(10)
O8 C13 C14 . . 119.7(10)
O7 C13 C14 . . 113.1(10)
C18 C14 C15 . . 116.3(11)
C18 C14 C13 . . 124.6(11)
C15 C14 C13 . . 118.8(11)
C16 C15 C14 . . 119.0(13)
C16 C15 H15 . . 120.5
C14 C15 H15 . . 120.5
N3 C16 C15 4_676 . 123.4(13)
N3 C16 H16 4_676 . 118.3
C15 C16 H16 . . 118.3
N3 C17 C18 . 4_575 124.3(13)
N3 C17 H17 . . 117.9
C18 C17 H17 4_575 . 117.9
C14 C18 C17 . 4_676 120.5(13)
C14 C18 H18 . . 119.7
C17 C18 H18 4_676 . 119.7
O9 C19 O10 . . 128.4(11)
O9 C19 C20 . . 118.7(10)
O10 C19 C20 . . 112.9(10)
C24 C20 C21 . . 117.1(11)
C24 C20 C19 . . 118.6(11)
C21 C20 C19 . . 124.2(10)
C22 C21 C20 2_745 . 119.0(11)
C22 C21 H21 2_745 . 120.5
C20 C21 H21 . . 120.5
N4 C22 C21 . 2_755 123.4(12)
N4 C22 H22 . . 118.3
C21 C22 H22 2_755 . 118.3
N4 C23 C24 . 2_755 123.0(11)
N4 C23 H23 . . 118.5
C24 C23 H23 2_755 . 118.5
C23 C24 C20 2_745 . 120.8(12)
C23 C24 H24 2_745 . 119.6
C20 C24 H24 . . 119.6
O11 C25 O12 . . 126.5(10)
O11 C25 C26 . . 116.7(9)
O12 C25 C26 . . 116.6(9)
C27 C26 C30 . . 117.8(10)
C27 C26 C25 . . 120.0(10)
C30 C26 C25 . . 122.1(10)
C28 C27 C26 3_765 . 120.6(11)
C28 C27 H27 3_765 . 119.7
C26 C27 H27 . . 119.7
N5 C28 C27 . 3_765 122.4(11)
N5 C28 H28 . . 118.8
C27 C28 H28 3_765 . 118.8
N5 C29 C30 . 3_765 123.7(10)
N5 C29 H29 . . 118.2
C30 C29 H29 3_765 . 118.2
C26 C30 C29 . 3_765 118.4(10)
C26 C30 H30 . . 120.8
C29 C30 H30 3_765 . 120.8
O14 C31 O13 . . 124.2(10)
O14 C31 C32 . . 117.0(10)
O13 C31 C32 . . 118.7(10)
C4 N1 C5 . . 117.4(10)
C4 N1 Ni3 . . 125.4(8)
C5 N1 Ni3 . . 117.1(7)
C7 O5 Ni1 . . 123.8(8)
C17 N3 C16 . 4_575 116.0(10)
C17 N3 Ni1 . . 122.5(8)
C16 N3 Ni1 4_575 . 121.5(8)
C22 N4 C23 . . 116.6(10)
C22 N4 Ni2 . . 129.9(8)
C23 N4 Ni2 . . 113.3(7)
C28 N5 C29 . . 116.6(10)
C28 N5 Ni4 . . 118.6(8)
C29 N5 Ni4 . . 123.9(7)
Ni1 O1 Ni3 . . 132.1(3)
Ni1 O1 Ni2 . . 96.3(3)
Ni3 O1 Ni2 . . 92.8(3)
Ni1 O1 H1 . . 110.2
Ni3 O1 H1 . . 110.2
Ni2 O1 H1 . . 110.2
Ni4 O2 Ni2 . . 128.8(4)
Ni4 O2 Ni3 . . 102.1(3)
Ni2 O2 Ni3 . . 92.2(3)
Ni4 O2 H2 . . 110.2
Ni2 O2 H2 . . 110.2
Ni3 O2 H2 . . 110.2
C1 O3 Ni1 . . 129.3(7)
C1 O4 Ni2 . . 127.8(7)
C10 N2 C11 . . 115.1(11)
C10 N2 Ni4 . . 118.6(9)
C11 N2 Ni4 . . 125.0(9)
C13 O7 Ni2 . . 128.2(7)
C13 O8 Ni3 . . 123.3(7)
C19 O9 Ni3 . . 123.3(7)
C19 O10 Ni4 . . 134.0(7)
C25 O11 Ni1 . . 135.8(7)
C25 O12 Ni3 . . 128.6(6)
C25 O12 Ni4 . . 124.0(7)
Ni3 O12 Ni4 . . 91.2(3)
C31 O13 Ni2 . . 128.1(7)
C31 O13 Ni1 . . 129.7(7)
Ni2 O13 Ni1 . . 90.3(3)
C31 O14 Ni4 . . 135.8(7)
O5 Ni1 O3 . . 86.7(3)
O5 Ni1 O1 . . 98.0(3)
O3 Ni1 O1 . . 95.7(3)
O5 Ni1 O11 . . 87.9(3)
O3 Ni1 O11 . . 172.3(3)
O1 Ni1 O11 . . 90.4(3)
O5 Ni1 N3 . . 86.9(4)
O3 Ni1 N3 . . 88.2(3)
O1 Ni1 N3 . . 173.9(3)
O11 Ni1 N3 . . 86.1(3)
O5 Ni1 O13 . . 172.9(3)
O3 Ni1 O13 . . 86.2(3)
O1 Ni1 O13 . . 82.5(3)
O11 Ni1 O13 . . 99.2(3)
N3 Ni1 O13 . . 93.1(3)
O1 Ni2 O2 . . 84.2(3)
O1 Ni2 O4 . . 92.9(3)
O2 Ni2 O4 . . 175.4(3)
O1 Ni2 O7 . . 93.3(3)
O2 Ni2 O7 . . 88.9(3)
O4 Ni2 O7 . . 87.7(3)
O1 Ni2 N4 . . 179.4(3)
O2 Ni2 N4 . . 95.8(3)
O4 Ni2 N4 . . 87.0(3)
O7 Ni2 N4 . . 86.1(3)
O1 Ni2 O13 . . 83.7(3)
O2 Ni2 O13 . . 91.8(3)
O4 Ni2 O13 . . 91.5(3)
O7 Ni2 O13 . . 176.9(3)
N4 Ni2 O13 . . 96.9(3)
O1 Ni2 Ni3 . . 43.51(18)
O2 Ni2 Ni3 . . 44.07(18)
O4 Ni2 Ni3 . . 132.0(2)
O7 Ni2 Ni3 . . 78.3(2)
N4 Ni2 Ni3 . . 136.4(3)
O13 Ni2 Ni3 . . 100.1(2)
O1 Ni3 O2 . . 84.0(3)
O1 Ni3 O8 . . 94.9(3)
O2 Ni3 O8 . . 92.2(3)
O1 Ni3 N1 . . 97.4(3)
O2 Ni3 N1 . . 178.1(3)
O8 Ni3 N1 . . 88.9(3)
O1 Ni3 O9 . . 176.2(3)
O2 Ni3 O9 . . 92.3(3)
O8 Ni3 O9 . . 85.8(3)
N1 Ni3 O9 . . 86.3(3)
O1 Ni3 O12 . . 90.7(3)
O2 Ni3 O12 . . 82.0(3)
O8 Ni3 O12 . . 171.5(3)
N1 Ni3 O12 . . 96.8(3)
O9 Ni3 O12 . . 88.2(3)
O1 Ni3 Ni2 . . 43.65(18)
O2 Ni3 Ni2 . . 43.69(19)
O8 Ni3 Ni2 . . 81.5(2)
N1 Ni3 Ni2 . . 138.0(3)
O9 Ni3 Ni2 . . 133.0(2)
O12 Ni3 Ni2 . . 98.2(2)
O14 Ni4 O10 . . 172.1(3)
O14 Ni4 O2 . . 95.0(3)
O10 Ni4 O2 . . 92.9(3)
O14 Ni4 N2 . . 94.1(4)
O10 Ni4 N2 . . 85.2(4)
O2 Ni4 N2 . . 96.1(3)
O14 Ni4 N5 . . 85.0(3)
O10 Ni4 N5 . . 87.1(3)
O2 Ni4 N5 . . 172.3(3)
N2 Ni4 N5 . . 91.6(4)
O14 Ni4 O12 . . 100.3(3)
O10 Ni4 O12 . . 81.1(3)
O2 Ni4 O12 . . 79.2(3)
N2 Ni4 O12 . . 165.2(3)
N5 Ni4 O12 . . 93.3(3)
C33 C32 C37 . . 118.3(12)
C33 C32 C31 . . 119.7(11)
C37 C32 C31 . . 122.0(11)
C36 C37 C32 . . 121.2(14)
C36 C37 H37 . . 119.4
C32 C37 H37 . . 119.4
C34 C33 C32 . . 119.4(16)
C34 C33 H33 . . 120.3
C32 C33 H33 . . 120.3
C34 C35 C36 . . 120.7(16)
C34 C35 O15 . . 123.(2)
C36 C35 O15 . . 116.(2)
C35 C34 C33 . . 120.9(18)
C35 C34 H34 . . 119.6
C33 C34 H34 . . 119.6
C35 C36 C37 . . 119.5(16)
C35 C36 H36 . . 120.3
C37 C36 H36 . . 120.3
N2 C11 C12 . 1_655 123.4(13)
N2 C11 H11 . . 118.3
C12 C11 H11 1_655 . 118.3
C35 O15 C38 . . 120.4(18)
O15 C38 H38A . . 109.5
O15 C38 H38B . . 109.5
H38A C38 H38B . . 109.5
O15 C38 H38C . . 109.5
H38A C38 H38C . . 109.5
H38B C38 H38C . . 109.5
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
C1 O4 . 1.250(13)
C1 O3 . 1.283(13)
C1 C2 . 1.493(15)
C2 C3 . 1.366(15)
C2 C6 . 1.369(16)
C3 C4 2_655 1.405(15)
C3 H3 . 0.93
C4 N1 . 1.312(14)
C4 C3 2_645 1.405(15)
C4 H4 . 0.93
C5 N1 . 1.329(14)
C5 C6 2_645 1.357(16)
C5 H5 . 0.93
C6 C5 2_655 1.356(16)
C6 H6 . 0.93
C10 N2 . 1.312(17)
C10 C9 1_655 1.397(18)
C10 H10 . 0.93
C8 C9 . 1.332(19)
C8 C12 . 1.373(19)
C8 C7 . 1.533(17)
C12 C11 1_455 1.395(18)
C12 H12 . 0.93
C7 O5 . 1.228(16)
C7 O6 . 1.236(16)
C9 C10 1_455 1.397(18)
C9 H9 . 0.93
C13 O8 . 1.243(14)
C13 O7 . 1.254(13)
C13 C14 . 1.505(15)
C14 C18 . 1.358(17)
C14 C15 . 1.403(18)
C15 C16 . 1.374(18)
C15 H15 . 0.93
C16 N3 4_676 1.343(16)
C16 H16 . 0.93
C17 N3 . 1.317(16)
C17 C18 4_575 1.362(17)
C17 H17 . 0.93
C18 C17 4_676 1.362(17)
C18 H18 . 0.93
C19 O9 . 1.241(13)
C19 O10 . 1.243(13)
C19 C20 . 1.525(15)
C20 C24 . 1.372(16)
C20 C21 . 1.396(17)
C21 C22 2_745 1.379(16)
C21 H21 . 0.93
C22 N4 . 1.338(15)
C22 C21 2_755 1.379(16)
C22 H22 . 0.93
C23 N4 . 1.353(14)
C23 C24 2_755 1.358(16)
C23 H23 . 0.93
C24 C23 2_745 1.358(16)
C24 H24 . 0.93
C25 O11 . 1.244(13)
C25 O12 . 1.273(12)
C25 C26 . 1.509(14)
C26 C27 . 1.380(15)
C26 C30 . 1.381(15)
C27 C28 3_765 1.378(16)
C27 H27 . 0.93
C28 N5 . 1.344(14)
C28 C27 3_765 1.378(16)
C28 H28 . 0.93
C29 N5 . 1.349(14)
C29 C30 3_765 1.394(16)
C29 H29 . 0.93
C30 C29 3_765 1.394(16)
C30 H30 . 0.93
C31 O14 . 1.257(13)
C31 O13 . 1.271(12)
C31 C32 . 1.476(16)
N1 Ni3 . 2.078(9)
O5 Ni1 . 2.026(8)
N3 C16 4_575 1.343(16)
N3 Ni1 . 2.104(9)
N4 Ni2 . 2.087(9)
N5 Ni4 . 2.128(9)
O1 Ni1 . 2.039(7)
O1 Ni3 . 2.040(7)
O1 Ni2 . 2.045(6)
O1 H1 . 0.98
O2 Ni4 . 2.001(7)
O2 Ni2 . 2.045(7)
O2 Ni3 . 2.059(6)
O2 H2 . 0.98
O3 Ni1 . 2.030(8)
O4 Ni2 . 2.047(7)
N2 C11 . 1.331(16)
N2 Ni4 . 2.109(9)
O7 Ni2 . 2.058(8)
O8 Ni3 . 2.071(7)
O9 Ni3 . 2.112(7)
O10 Ni4 . 1.995(8)
O11 Ni1 . 2.042(8)
O12 Ni3 . 2.125(7)
O12 Ni4 . 2.292(7)
O13 Ni2 . 2.121(7)
O13 Ni1 . 2.172(7)
O14 Ni4 . 1.988(8)
Ni2 Ni3 . 2.9589(19)
C32 C33 . 1.389(17)
C32 C37 . 1.391(17)
C37 C36 . 1.37(2)
C37 H37 . 0.93
C33 C34 . 1.39(2)
C33 H33 . 0.93
C35 C34 . 1.35(3)
C35 C36 . 1.36(3)
C35 O15 . 1.39(2)
C34 H34 . 0.93
C36 H36 . 0.93
C11 C12 1_655 1.395(18)
C11 H11 . 0.93
O15 C38 . 1.43(3)
C38 H38A . 0.96
C38 H38B . 0.96
C38 H38C . 0.96
