#------------------------------------------------------------------------------
#$Date: 2016-03-24 03:30:43 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179634 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/98/4509855.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_4509855
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            'C41 H35 N5 Ni4 O17'
_chemical_formula_weight         1104.58
_chemical_name_systematic
; 
 ? 
;
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 101.981(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.1308(11)
_cell_length_b                   18.3853(14)
_cell_length_c                   21.7336(18)
_cell_measurement_temperature    296(2)
_cell_volume                     5132.5(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 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0834
_diffrn_reflns_av_sigmaI/netI    0.0841
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            37795
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         1.46
_exptl_absorpt_coefficient_mu    1.514
_exptl_absorpt_correction_T_max  0.8048
_exptl_absorpt_correction_T_min  0.6194
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_density_diffrn    1.429
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2256
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.648
_refine_diff_density_min         -0.783
_refine_diff_density_rms         0.162
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     623
_refine_ls_number_reflns         9397
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.1182
_refine_ls_R_factor_gt           0.0684
_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)+(0.1092P)²+29.1989P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1864
_refine_ls_wR_factor_ref         0.2211
_reflns_number_gt                6033
_reflns_number_total             9397
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg401590w_si_002.cif
_cod_data_source_block           4
_cod_database_code               4509855
loop_
_symmetry_equiv_pos_as_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_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
O17 O 0.7979(11) 0.7328(9) 0.3329(6) 0.067(4) Uani 0.50 1 d PG A 2
C43 C 0.802(2) 0.8028(9) 0.3609(9) 0.113(13) Uani 0.50 1 d PG A 2
H43A H 0.7472 0.8334 0.3379 0.135 Uiso 0.50 1 calc PR A 2
H43B H 0.8687 0.8257 0.3602 0.135 Uiso 0.50 1 calc PR A 2
C42 C 0.790(3) 0.7941(15) 0.4240(9) 0.24(4) Uani 0.50 1 d PG A 2
H42A H 0.8511 0.8129 0.4528 0.285 Uiso 0.50 1 calc PR A 2
H42B H 0.7297 0.8206 0.4305 0.285 Uiso 0.50 1 calc PR A 2
C41 C 0.779(2) 0.7187(17) 0.4349(8) 0.17(2) Uani 0.50 1 d PG A 2
H41A H 0.7123 0.7098 0.4465 0.202 Uiso 0.50 1 calc PR A 2
H41B H 0.8337 0.7021 0.4689 0.202 Uiso 0.50 1 calc PR A 2
C40 C 0.7832(19) 0.6808(10) 0.3786(10) 0.126(14) Uani 0.50 1 d PG A 2
H40A H 0.8405 0.6464 0.3861 0.151 Uiso 0.50 1 calc PR A 2
H40B H 0.7191 0.6541 0.3638 0.151 Uiso 0.50 1 calc PR A 2
C32 C 0.9548(5) 0.8331(3) 0.0282(3) 0.043(2) Uani 1 1 d G . .
C33 C 0.8813(6) 0.8854(4) 0.0346(3) 0.059(3) Uani 1 1 d G . .
H33 H 0.8483 0.8834 0.0686 0.071 Uiso 1 1 calc R . .
C34 C 0.8570(7) 0.9406(4) -0.0097(4) 0.101(6) Uani 1 1 d G B .
C35 C 0.9062(8) 0.9436(5) -0.0604(4) 0.123(7) Uani 1 1 d G . .
H35 H 0.8900 0.9805 -0.0900 0.147 Uiso 1 1 calc R . .
C36 C 0.9798(8) 0.8913(5) -0.0668(4) 0.103(6) Uani 1 1 d G . .
C37 C 1.0041(6) 0.8360(4) -0.0225(3) 0.064(3) Uani 1 1 d G . .
H37 H 1.0533 0.8011 -0.0268 0.077 Uiso 1 1 calc R . .
C1 C 0.7911(6) 0.8604(4) 0.1970(3) 0.0218(16) Uani 1 1 d . . .
C2 C 0.7288(6) 0.9254(4) 0.2113(4) 0.0232(17) Uani 1 1 d . . .
C3 C 0.7702(6) 0.9766(4) 0.2549(4) 0.032(2) Uani 1 1 d . . .
H3 H 0.8399 0.9738 0.2751 0.039 Uiso 1 1 calc R . .
C4 C 0.7913(6) 0.5325(4) 0.2312(4) 0.031(2) Uani 1 1 d . . .
H4 H 0.7617 0.5668 0.2014 0.038 Uiso 1 1 calc R . .
C5 C 0.9309(7) 0.4902(5) 0.3030(5) 0.050(3) Uani 1 1 d . . .
H5 H 1.0002 0.4947 0.3237 0.060 Uiso 1 1 calc R . .
C6 C 0.6269(7) 0.9334(5) 0.1807(5) 0.050(3) Uani 1 1 d . . .
H6 H 0.5971 0.9009 0.1494 0.060 Uiso 1 1 calc R . .
C7 C 1.3217(8) 0.6929(5) 0.1767(5) 0.043(2) Uani 1 1 d . . .
C8 C 0.4356(7) 0.6897(5) 0.1685(5) 0.045(2) Uani 1 1 d . . .
C9 C 0.4575(8) 0.6611(7) 0.1152(5) 0.068(4) Uani 1 1 d . . .
H9 H 0.4051 0.6408 0.0846 0.081 Uiso 1 1 calc R . .
C10 C 0.5607(8) 0.6627(7) 0.1073(6) 0.063(3) Uani 1 1 d . . .
H10 H 0.5736 0.6464 0.0691 0.076 Uiso 1 1 calc R . .
C11 C 0.6168(8) 0.7088(7) 0.2041(5) 0.059(3) Uani 1 1 d . . .
H11 H 0.6704 0.7242 0.2366 0.071 Uiso 1 1 calc R . .
C12 C 0.5151(8) 0.7109(7) 0.2139(5) 0.064(3) Uani 1 1 d . . .
H12 H 0.5026 0.7272 0.2522 0.077 Uiso 1 1 calc R . .
C13 C 1.0555(6) 0.7124(4) 0.3448(3) 0.0214(16) Uani 1 1 d . . .
C14 C 1.1122(6) 0.7238(4) 0.4119(4) 0.0263(18) Uani 1 1 d . . .
C15 C 1.1912(8) 0.7745(5) 0.4249(4) 0.041(2) Uani 1 1 d . . .
H15 H 1.2111 0.8002 0.3925 0.050 Uiso 1 1 calc R . .
C16 C 1.2402(7) 0.7865(5) 0.4865(4) 0.040(2) Uani 1 1 d . . .
H16 H 1.2957 0.8190 0.4943 0.048 Uiso 1 1 calc R . .
C17 C 0.6384(8) 0.7961(5) 0.0223(4) 0.046(3) Uani 1 1 d . . .
H17 H 0.6199 0.8213 0.0555 0.055 Uiso 1 1 calc R . .
C18 C 1.0877(8) 0.6875(5) 0.4615(4) 0.044(3) Uani 1 1 d . . .
H18 H 1.0368 0.6516 0.4544 0.053 Uiso 1 1 calc R . .
C19 C 1.1764(6) 0.5284(4) 0.2236(4) 0.0287(18) Uani 1 1 d . . .
C20 C 1.2558(6) 0.4693(4) 0.2453(4) 0.0324(19) Uani 1 1 d . . .
C21 C 1.2489(7) 0.4179(5) 0.2904(5) 0.043(2) Uani 1 1 d . . .
H21 H 1.1937 0.4197 0.3111 0.051 Uiso 1 1 calc R . .
C22 C 1.1780(7) 0.8643(4) 0.1949(4) 0.035(2) Uani 1 1 d . . .
H22 H 1.1856 0.8302 0.1645 0.042 Uiso 1 1 calc R . .
C23 C 1.0883(7) 0.9093(5) 0.2659(5) 0.039(2) Uani 1 1 d . . .
H23 H 1.0318 0.9068 0.2855 0.047 Uiso 1 1 calc R . .
C24 C 1.3403(7) 0.4641(5) 0.2171(4) 0.038(2) Uani 1 1 d . . .
H24 H 1.3491 0.4977 0.1867 0.046 Uiso 1 1 calc R . .
C25 C 0.8836(6) 0.5770(4) 0.1007(4) 0.0250(17) Uani 1 1 d . . .
C26 C 0.8775(6) 0.5137(4) 0.0539(4) 0.0314(19) Uani 1 1 d . . .
C27 C 0.7980(7) 0.5120(5) 0.0004(4) 0.042(2) Uani 1 1 d . . .
H27 H 0.7430 0.5447 -0.0041 0.050 Uiso 1 1 calc R . .
C28 C 1.1984(7) 0.5392(5) 0.0464(5) 0.044(2) Uani 1 1 d . . .
H28 H 1.2516 0.5390 0.0822 0.053 Uiso 1 1 calc R . .
C29 C 1.0522(8) 0.5892(5) -0.0108(5) 0.052(3) Uani 1 1 d . . .
H29 H 1.0027 0.6261 -0.0160 0.063 Uiso 1 1 calc R . .
C30 C 0.9535(7) 0.4616(5) 0.0605(5) 0.043(2) Uani 1 1 d . . .
H30 H 1.0067 0.4596 0.0961 0.052 Uiso 1 1 calc R . .
C31 C 0.9761(6) 0.7722(4) 0.0744(4) 0.0270(18) Uani 1 1 d . . .
N1 N 0.8916(5) 0.5393(3) 0.2587(3) 0.0261(15) Uani 1 1 d . . .
N2 N 0.6415(5) 0.6858(4) 0.1503(4) 0.0347(17) Uani 1 1 d . . .
N3 N 0.7126(5) 0.7457(3) 0.0354(3) 0.0279(15) Uani 1 1 d . . .
N4 N 1.0963(5) 0.8587(3) 0.2219(3) 0.0244(14) Uani 1 1 d . . .
N5 N 1.1230(5) 0.5882(4) 0.0426(3) 0.0329(16) Uani 1 1 d . . .
O1 O 0.8782(4) 0.6948(2) 0.2134(2) 0.0166(10) Uani 1 1 d . . .
H1 H 0.8407 0.7008 0.2477 0.020 Uiso 1 1 calc R . .
O2 O 1.0858(4) 0.6922(2) 0.2054(2) 0.0181(11) Uani 1 1 d . . .
H2 H 1.1515 0.6968 0.2362 0.022 Uiso 1 1 calc R . .
O3 O 0.7428(4) 0.8189(3) 0.1553(3) 0.0287(13) Uani 1 1 d . . .
O4 O 0.8817(4) 0.8543(3) 0.2267(3) 0.0266(12) Uani 1 1 d . . .
O5 O 1.3075(6) 0.7029(5) 0.2309(4) 0.073(3) Uani 1 1 d . . .
O6 O 1.2550(5) 0.6875(4) 0.1272(3) 0.0465(17) Uani 1 1 d . . .
O7 O 1.0374(4) 0.7685(3) 0.3118(2) 0.0273(12) Uani 1 1 d . . .
O8 O 1.0328(4) 0.6479(3) 0.3282(2) 0.0252(12) Uani 1 1 d . . .
O9 O 1.1094(4) 0.5401(3) 0.2560(3) 0.0284(13) Uani 1 1 d . . .
O10 O 1.1850(5) 0.5598(3) 0.1740(3) 0.0392(15) Uani 1 1 d . . .
O11 O 0.8056(4) 0.6167(3) 0.0945(3) 0.0281(13) Uani 1 1 d . . .
O12 O 0.9690(4) 0.5842(3) 0.1391(2) 0.0258(12) Uani 1 1 d . . .
O13 O 0.9276(4) 0.7715(3) 0.1187(2) 0.0238(12) Uani 1 1 d . . .
O14 O 1.0437(5) 0.7264(3) 0.0676(3) 0.0408(16) Uani 1 1 d . . .
Ni1 Ni 0.78532(7) 0.71855(5) 0.12907(4) 0.0173(2) Uani 1 1 d . . .
Ni2 Ni 0.98845(7) 0.77472(5) 0.21591(4) 0.0151(2) Uani 1 1 d . . .
Ni3 Ni 0.99230(7) 0.61656(5) 0.23518(4) 0.0158(2) Uani 1 1 d . . .
Ni4 Ni 1.11143(8) 0.64568(5) 0.12563(5) 0.0239(3) Uani 1 1 d . . .
C39 C 1.010(2) 0.9445(14) -0.1602(11) 0.224(15) Uani 1 1 d . . .
H39A H 1.0559 0.9400 -0.1890 0.336 Uiso 1 1 calc R . .
H39B H 1.0198 0.9911 -0.1398 0.336 Uiso 1 1 calc R . .
H39C H 0.9390 0.9404 -0.1829 0.336 Uiso 1 1 calc R . .
O16 O 1.0309(10) 0.8893(7) -0.1149(5) 0.140(5) Uani 1 1 d . . .
O15 O 0.7824(12) 0.9908(7) -0.0050(6) 0.165(7) Uani 1 1 d D . .
C38A C 0.747(3) 1.0012(18) 0.0507(19) 0.146(19) Uani 0.50(3) 1 d PU B 1
H38A H 0.6950 0.9657 0.0536 0.220 Uiso 0.50(3) 1 calc PR B 1
H38B H 0.7184 1.0491 0.0509 0.220 Uiso 0.50(3) 1 calc PR B 1
H38C H 0.8047 0.9960 0.0859 0.220 Uiso 0.50(3) 1 calc PR B 1
C38B C 0.703(3) 1.014(3) -0.0635(14) 0.28(4) Uani 0.50(3) 1 d PDU B 2
H38D H 0.6672 1.0569 -0.0541 0.420 Uiso 0.50(3) 1 calc PR B 2
H38E H 0.6540 0.9756 -0.0763 0.420 Uiso 0.50(3) 1 calc PR B 2
H38F H 0.7387 1.0247 -0.0969 0.420 Uiso 0.50(3) 1 calc PR B 2
O18 O 0.3941(19) 0.7889(16) 0.3429(10) 0.137(10) Uani 0.50 1 d P C 2
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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
C43 O17 C40 108.0 . .
O17 C43 C42 108.0 . .
O17 C43 H43A 110.1 . .
C42 C43 H43A 110.1 . .
O17 C43 H43B 110.1 . .
C42 C43 H43B 110.1 . .
H43A C43 H43B 108.4 . .
C41 C42 C43 108.0 . .
C41 C42 H42A 110.1 . .
C43 C42 H42A 110.1 . .
C41 C42 H42B 110.1 . .
C43 C42 H42B 110.1 . .
H42A C42 H42B 108.4 . .
C42 C41 C40 108.0 . .
C42 C41 H41A 110.1 . .
C40 C41 H41A 110.1 . .
C42 C41 H41B 110.1 . .
C40 C41 H41B 110.1 . .
H41A C41 H41B 108.4 . .
O17 C40 C41 108.0 . .
O17 C40 H40A 110.1 . .
C41 C40 H40A 110.1 . .
O17 C40 H40B 110.1 . .
C41 C40 H40B 110.1 . .
H40A C40 H40B 108.4 . .
C33 C32 C37 120.0 . .
C33 C32 C31 119.2(5) . .
C37 C32 C31 120.7(5) . .
C34 C33 C32 120.0 . .
C34 C33 H33 120.0 . .
C32 C33 H33 120.0 . .
O15 C34 C33 120.5(7) . .
O15 C34 C35 119.5(7) . .
C33 C34 C35 120.0 . .
C36 C35 C34 120.0 . .
C36 C35 H35 120.0 . .
C34 C35 H35 120.0 . .
O16 C36 C35 124.2(6) . .
O16 C36 C37 115.8(6) . .
C35 C36 C37 120.0 . .
C36 C37 C32 120.0 . .
C36 C37 H37 120.0 . .
C32 C37 H37 120.0 . .
O4 C1 O3 127.7(7) . .
O4 C1 C2 117.8(7) . .
O3 C1 C2 114.5(7) . .
C3 C2 C6 118.0(7) . .
C3 C2 C1 122.1(7) . .
C6 C2 C1 119.9(7) . .
C2 C3 C4 119.9(7) . 2_655
C2 C3 H3 120.0 . .
C4 C3 H3 120.0 2_655 .
N1 C4 C3 122.7(7) . 2_645
N1 C4 H4 118.6 . .
C3 C4 H4 118.6 2_645 .
N1 C5 C6 122.8(8) . 2_645
N1 C5 H5 118.6 . .
C6 C5 H5 118.6 2_645 .
C2 C6 C5 119.4(8) . 2_655
C2 C6 H6 120.3 . .
C5 C6 H6 120.3 2_655 .
O5 C7 O6 128.0(9) . .
O5 C7 C8 117.1(10) . 1_655
O6 C7 C8 114.9(8) . 1_655
C12 C8 C9 118.2(10) . .
C12 C8 C7 122.0(9) . 1_455
C9 C8 C7 119.7(9) . 1_455
C8 C9 C10 118.6(10) . .
C8 C9 H9 120.7 . .
C10 C9 H9 120.7 . .
N2 C10 C9 124.8(10) . .
N2 C10 H10 117.6 . .
C9 C10 H10 117.6 . .
N2 C11 C12 123.5(10) . .
N2 C11 H11 118.3 . .
C12 C11 H11 118.3 . .
C8 C12 C11 120.3(11) . .
C8 C12 H12 119.9 . .
C11 C12 H12 119.9 . .
O7 C13 O8 127.4(7) . .
O7 C13 C14 115.9(6) . .
O8 C13 C14 116.8(7) . .
C18 C14 C15 117.4(8) . .
C18 C14 C13 123.1(7) . .
C15 C14 C13 119.5(7) . .
C16 C15 C14 119.2(8) . .
C16 C15 H15 120.4 . .
C14 C15 H15 120.4 . .
N3 C16 C15 123.6(8) 4_676 .
N3 C16 H16 118.2 4_676 .
C15 C16 H16 118.2 . .
N3 C17 C18 122.7(8) . 4_575
N3 C17 H17 118.7 . .
C18 C17 H17 118.7 4_575 .
C14 C18 C17 120.2(8) . 4_676
C14 C18 H18 119.9 . .
C17 C18 H18 119.9 4_676 .
O10 C19 O9 127.1(7) . .
O10 C19 C20 115.0(7) . .
O9 C19 C20 117.9(7) . .
C24 C20 C21 116.5(8) . .
C24 C20 C19 118.6(7) . .
C21 C20 C19 124.9(8) . .
C22 C21 C20 120.9(8) 2_745 .
C22 C21 H21 119.5 2_745 .
C20 C21 H21 119.5 . .
N4 C22 C21 123.0(8) . 2_755
N4 C22 H22 118.5 . .
C21 C22 H22 118.5 2_755 .
N4 C23 C24 123.0(8) . 2_755
N4 C23 H23 118.5 . .
C24 C23 H23 118.5 2_755 .
C23 C24 C20 120.0(8) 2_745 .
C23 C24 H24 120.0 2_745 .
C20 C24 H24 120.0 . .
O11 C25 O12 127.8(7) . .
O11 C25 C26 116.4(7) . .
O12 C25 C26 115.8(7) . .
C30 C26 C27 118.3(8) . .
C30 C26 C25 121.6(8) . .
C27 C26 C25 119.8(7) . .
C26 C27 C28 119.5(8) . 3_765
C26 C27 H27 120.2 . .
C28 C27 H27 120.2 3_765 .
N5 C28 C27 123.3(8) . 3_765
N5 C28 H28 118.3 . .
C27 C28 H28 118.3 3_765 .
N5 C29 C30 125.0(9) . 3_765
N5 C29 H29 117.5 . .
C30 C29 H29 117.5 3_765 .
C26 C30 C29 117.4(9) . 3_765
C26 C30 H30 121.3 . .
C29 C30 H30 121.3 3_765 .
O14 C31 O13 124.4(7) . .
O14 C31 C32 117.6(6) . .
O13 C31 C32 118.0(6) . .
C4 N1 C5 117.1(7) . .
C4 N1 Ni3 125.1(5) . .
C5 N1 Ni3 117.8(5) . .
C10 N2 C11 114.3(8) . .
C10 N2 Ni1 123.6(7) . .
C11 N2 Ni1 119.0(6) . .
C16 N3 C17 116.6(7) 4_575 .
C16 N3 Ni1 121.2(5) 4_575 .
C17 N3 Ni1 122.1(5) . .
C22 N4 C23 116.6(7) . .
C22 N4 Ni2 129.1(5) . .
C23 N4 Ni2 113.7(5) . .
C29 N5 C28 116.2(7) . .
C29 N5 Ni4 125.1(6) . .
C28 N5 Ni4 117.9(6) . .
Ni1 O1 Ni2 99.1(2) . .
Ni1 O1 Ni3 129.1(2) . .
Ni2 O1 Ni3 91.04(18) . .
Ni1 O1 H1 111.1 . .
Ni2 O1 H1 111.1 . .
Ni3 O1 H1 111.1 . .
Ni4 O2 Ni2 129.4(2) . .
Ni4 O2 Ni3 101.6(2) . .
Ni2 O2 Ni3 92.22(19) . .
Ni4 O2 H2 110.1 . .
Ni2 O2 H2 110.1 . .
Ni3 O2 H2 110.1 . .
C1 O3 Ni1 128.7(5) . .
C1 O4 Ni2 127.3(5) . .
C7 O6 Ni4 121.9(6) . .
C13 O7 Ni2 127.6(5) . .
C13 O8 Ni3 122.9(5) . .
C19 O9 Ni3 124.9(5) . .
C19 O10 Ni4 133.6(5) . .
C25 O11 Ni1 131.4(5) . .
C25 O12 Ni3 127.3(5) . .
C25 O12 Ni4 128.0(5) . .
Ni3 O12 Ni4 91.87(19) . .
C31 O13 Ni2 128.5(5) . .
C31 O13 Ni1 132.0(5) . .
Ni2 O13 Ni1 93.70(19) . .
C31 O14 Ni4 130.4(5) . .
O1 Ni1 O3 95.2(2) . .
O1 Ni1 O11 92.00(19) . .
O3 Ni1 O11 171.3(2) . .
O1 Ni1 N3 170.1(2) . .
O3 Ni1 N3 87.7(2) . .
O11 Ni1 N3 86.0(2) . .
O1 Ni1 N2 97.9(2) . .
O3 Ni1 N2 83.6(3) . .
O11 Ni1 N2 90.5(2) . .
N3 Ni1 N2 91.9(3) . .
O1 Ni1 O13 79.66(19) . .
O3 Ni1 O13 85.1(2) . .
O11 Ni1 O13 101.1(2) . .
N3 Ni1 O13 91.2(2) . .
N2 Ni1 O13 168.2(2) . .
O2 Ni2 O7 90.1(2) . .
O2 Ni2 O1 85.36(19) . .
O7 Ni2 O1 93.3(2) . .
O2 Ni2 O4 176.4(2) . .
O7 Ni2 O4 90.1(2) . .
O1 Ni2 O4 91.1(2) . .
O2 Ni2 N4 97.2(2) . .
O7 Ni2 N4 84.9(2) . .
O1 Ni2 N4 176.9(2) . .
O4 Ni2 N4 86.4(2) . .
O2 Ni2 O13 88.98(19) . .
O7 Ni2 O13 173.8(2) . .
O1 Ni2 O13 80.48(19) . .
O4 Ni2 O13 90.5(2) . .
N4 Ni2 O13 101.3(2) . .
O2 Ni2 Ni3 44.16(13) . .
O7 Ni2 Ni3 78.91(15) . .
O1 Ni2 Ni3 44.53(13) . .
O4 Ni2 Ni3 132.44(15) . .
N4 Ni2 Ni3 137.24(17) . .
O13 Ni2 Ni3 96.17(14) . .
O2 Ni3 O1 84.77(19) . .
O2 Ni3 O8 94.1(2) . .
O1 Ni3 O8 93.3(2) . .
O2 Ni3 O9 93.6(2) . .
O1 Ni3 O9 178.4(2) . .
O8 Ni3 O9 86.9(2) . .
O2 Ni3 N1 175.8(2) . .
O1 Ni3 N1 93.7(2) . .
O8 Ni3 N1 89.9(2) . .
O9 Ni3 N1 87.9(2) . .
O2 Ni3 O12 81.5(2) . .
O1 Ni3 O12 91.16(19) . .
O8 Ni3 O12 173.4(2) . .
O9 Ni3 O12 88.5(2) . .
N1 Ni3 O12 94.6(2) . .
O2 Ni3 Ni2 43.62(13) . .
O1 Ni3 Ni2 44.43(13) . .
O8 Ni3 Ni2 81.75(14) . .
O9 Ni3 Ni2 134.08(16) . .
N1 Ni3 Ni2 136.03(18) . .
O12 Ni3 Ni2 98.16(14) . .
O2 Ni4 O10 91.8(2) . .
O2 Ni4 O14 95.4(2) . .
O10 Ni4 O14 172.8(2) . .
O2 Ni4 O6 98.3(2) . .
O10 Ni4 O6 86.9(3) . .
O14 Ni4 O6 91.1(3) . .
O2 Ni4 N5 173.0(2) . .
O10 Ni4 N5 86.7(3) . .
O14 Ni4 N5 86.3(3) . .
O6 Ni4 N5 88.4(3) . .
O2 Ni4 O12 79.12(19) . .
O10 Ni4 O12 82.0(2) . .
O14 Ni4 O12 100.3(2) . .
O6 Ni4 O12 168.5(2) . .
N5 Ni4 O12 93.9(2) . .
O16 C39 H39A 109.5 . .
O16 C39 H39B 109.5 . .
H39A C39 H39B 109.5 . .
O16 C39 H39C 109.5 . .
H39A C39 H39C 109.5 . .
H39B C39 H39C 109.5 . .
C36 O16 C39 117.7(12) . .
C34 O15 C38A 121.9(15) . .
C34 O15 C38B 120.2(17) . .
C38A O15 C38B 113(2) . .
O15 C38A H38A 109.5 . .
O15 C38A H38B 109.5 . .
O15 C38A H38C 109.5 . .
O15 C38B H38D 109.5 . .
O15 C38B H38E 109.5 . .
H38D C38B H38E 109.5 . .
O15 C38B H38F 109.5 . .
H38D C38B H38F 109.5 . .
H38E C38B H38F 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O17 C43 1.4200 .
O17 C40 1.4200 .
C43 C42 1.4200 .
C43 H43A 0.9700 .
C43 H43B 0.9700 .
C42 C41 1.4200 .
C42 H42A 0.9700 .
C42 H42B 0.9700 .
C41 C40 1.4200 .
C41 H41A 0.9700 .
C41 H41B 0.9700 .
C40 H40A 0.9700 .
C40 H40B 0.9700 .
C32 C33 1.3900 .
C32 C37 1.3900 .
C32 C31 1.490(9) .
C33 C34 1.3900 .
C33 H33 0.9300 .
C34 O15 1.364(11) .
C34 C35 1.3900 .
C35 C36 1.3900 .
C35 H35 0.9300 .
C36 O16 1.356(10) .
C36 C37 1.3900 .
C37 H37 0.9300 .
C1 O4 1.235(9) .
C1 O3 1.252(9) .
C1 C2 1.516(10) .
C2 C3 1.366(11) .
C2 C6 1.373(11) .
C3 C4 1.379(10) 2_655
C3 H3 0.9300 .
C4 N1 1.333(10) .
C4 C3 1.379(10) 2_645
C4 H4 0.9300 .
C5 N1 1.343(10) .
C5 C6 1.379(11) 2_645
C5 H5 0.9300 .
C6 C5 1.379(11) 2_655
C6 H6 0.9300 .
C7 O5 1.242(11) .
C7 O6 1.243(12) .
C7 C8 1.545(13) 1_655
C8 C12 1.338(14) .
C8 C9 1.355(13) .
C8 C7 1.545(13) 1_455
C9 C10 1.402(14) .
C9 H9 0.9300 .
C10 N2 1.330(12) .
C10 H10 0.9300 .
C11 N2 1.345(12) .
C11 C12 1.395(14) .
C11 H11 0.9300 .
C12 H12 0.9300 .
C13 O7 1.252(9) .
C13 O8 1.257(9) .
C13 C14 1.508(11) .
C14 C18 1.361(11) .
C14 C15 1.379(12) .
C15 C16 1.377(12) .
C15 H15 0.9300 .
C16 N3 1.331(10) 4_676
C16 H16 0.9300 .
C17 N3 1.332(11) .
C17 C18 1.385(12) 4_575
C17 H17 0.9300 .
C18 C17 1.385(12) 4_676
C18 H18 0.9300 .
C19 O10 1.248(10) .
C19 O9 1.255(9) .
C19 C20 1.512(11) .
C20 C24 1.377(12) .
C20 C21 1.379(12) .
C21 C22 1.367(11) 2_745
C21 H21 0.9300 .
C22 N4 1.329(10) .
C22 C21 1.367(11) 2_755
C22 H22 0.9300 .
C23 N4 1.354(10) .
C23 C24 1.374(11) 2_755
C23 H23 0.9300 .
C24 C23 1.374(11) 2_745
C24 H24 0.9300 .
C25 O11 1.242(9) .
C25 O12 1.258(9) .
C25 C26 1.538(11) .
C26 C30 1.369(12) .
C26 C27 1.392(12) .
C27 C28 1.393(12) 3_765
C27 H27 0.9300 .
C28 N5 1.329(11) .
C28 C27 1.393(12) 3_765
C28 H28 0.9300 .
C29 N5 1.328(12) .
C29 C30 1.417(13) 3_765
C29 H29 0.9300 .
C30 C29 1.417(13) 3_765
C30 H30 0.9300 .
C31 O14 1.254(9) .
C31 O13 1.260(9) .
N1 Ni3 2.076(6) .
N2 Ni1 2.123(7) .
N3 C16 1.331(10) 4_575
N3 Ni1 2.121(6) .
N4 Ni2 2.081(6) .
N5 Ni4 2.123(7) .
O1 Ni1 2.027(5) .
O1 Ni2 2.056(5) .
O1 Ni3 2.060(5) .
O1 H1 0.9800 .
O2 Ni4 2.022(5) .
O2 Ni2 2.028(5) .
O2 Ni3 2.047(5) .
O2 H2 0.9800 .
O3 Ni1 2.042(5) .
O4 Ni2 2.073(5) .
O6 Ni4 2.030(6) .
O7 Ni2 2.052(5) .
O8 Ni3 2.062(5) .
O9 Ni3 2.062(5) .
O10 Ni4 2.027(6) .
O11 Ni1 2.056(5) .
O12 Ni3 2.132(5) .
O12 Ni4 2.256(5) .
O13 Ni2 2.098(5) .
O13 Ni1 2.160(5) .
O14 Ni4 2.030(6) .
Ni2 Ni3 2.9368(12) .
C39 O16 1.401(16) .
C39 H39A 0.9600 .
C39 H39B 0.9600 .
C39 H39C 0.9600 .
O15 C38A 1.39(3) .
O15 C38B 1.528(19) .
C38A H38A 0.9600 .
C38A H38B 0.9600 .
C38A H38C 0.9600 .
C38B H38D 0.9600 .
C38B H38E 0.9600 .
C38B H38F 0.9600 .
