#------------------------------------------------------------------------------
#$Date: 2021-07-05 20:31:37 +0300 (Mon, 05 Jul 2021) $
#$Revision: 267151 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/71/7707124.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_7707124
loop_
_publ_author_name
'Heczko, Michał'
'Reczyński, Mateusz'
'Näther, Christian'
'Nowicka, Beata'
_publ_section_title
;
 Tuning of magnetic properties of the 2D CN-bridged
 NiII-NbIV framework by incorporation of guest
 cations of alkali and alkaline earth metals.
;
_journal_issue                   22
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7537
_journal_page_last               7544
_journal_paper_doi               10.1039/d1dt00367d
_journal_volume                  50
_journal_year                    2021
_chemical_formula_sum            'C46 H120 Mg N28 Nb2 Ni3 O24'
_chemical_formula_weight         1835.95
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2021-03-26 deposited with the CCDC.	2021-04-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.930(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.2154(3)
_cell_length_b                   15.6242(4)
_cell_length_c                   26.2257(8)
_cell_measurement_reflns_used    21150
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.00
_cell_measurement_theta_min      1.56
_cell_volume                     4163.4(2)
_computing_cell_refinement       'X-AREA (STOE, 2008)'
_computing_data_collection       'X-AREA (STOE, 2008)'
_computing_data_reduction        'X-AREA (STOE, 2008)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_device_type  'IPDS-2 from STOE'
_diffrn_measurement_method       'Omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0439
_diffrn_reflns_av_unetI/netI     0.0470
_diffrn_reflns_Laue_measured_fraction_full 0.967
_diffrn_reflns_Laue_measured_fraction_max 0.967
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            21150
_diffrn_reflns_point_group_measured_fraction_full 0.967
_diffrn_reflns_point_group_measured_fraction_max 0.967
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.002
_diffrn_reflns_theta_min         1.561
_exptl_absorpt_coefficient_mu    1.022
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.465
_exptl_crystal_description       block
_exptl_crystal_F_000             1924
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.599
_refine_diff_density_min         -0.462
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     595
_refine_ls_number_reflns         7927
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0638
_refine_ls_R_factor_gt           0.0428
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0546P)²+0.6405P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0949
_refine_ls_wR_factor_ref         0.1018
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6029
_reflns_number_total             7927
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt00367d2.cif
_cod_data_source_block           3mg
_cod_depositor_comments
'Adding full bibliography for 7707121--7707126.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7707124
_shelx_shelxl_version_number     2016/6
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Nb1 Nb 0.28133(2) 0.48958(2) 0.17230(2) 0.01909(9) Uani 1 1 d . . . . .
C1 C 0.1505(3) 0.4018(2) 0.21203(13) 0.0244(7) Uani 1 1 d . . . . .
N1 N 0.0858(3) 0.35327(19) 0.23032(12) 0.0277(6) Uani 1 1 d . . . . .
C2 C 0.4233(3) 0.4938(2) 0.11295(13) 0.0240(6) Uani 1 1 d . . . . .
N2 N 0.4841(3) 0.4964(2) 0.07865(11) 0.0287(6) Uani 1 1 d . . . . .
C3 C 0.1762(3) 0.5764(2) 0.11255(14) 0.0270(7) Uani 1 1 d . . . . .
N3 N 0.1308(3) 0.6240(2) 0.08213(13) 0.0380(8) Uani 1 1 d . . . . .
C4 C 0.3980(3) 0.4878(2) 0.24953(13) 0.0253(7) Uani 1 1 d . . . . .
N4 N 0.4594(3) 0.4877(2) 0.28922(12) 0.0326(7) Uani 1 1 d . . . . .
C5 C 0.3842(3) 0.6179(2) 0.18033(14) 0.0258(7) Uani 1 1 d . . . . .
N5 N 0.4327(3) 0.6838(2) 0.18177(14) 0.0382(8) Uani 1 1 d . . . . .
C6 C 0.3856(3) 0.3620(2) 0.17726(15) 0.0285(7) Uani 1 1 d . . . . .
N6 N 0.4330(3) 0.2958(2) 0.17698(16) 0.0458(9) Uani 1 1 d . . . . .
C7 C 0.1538(3) 0.5722(2) 0.21693(13) 0.0237(7) Uani 1 1 d . . . . .
N7 N 0.0913(3) 0.61870(19) 0.23794(12) 0.0286(6) Uani 1 1 d . . . . .
C8 C 0.1844(3) 0.4049(2) 0.10927(14) 0.0273(7) Uani 1 1 d . . . . .
N8 N 0.1421(3) 0.3596(2) 0.07730(13) 0.0391(8) Uani 1 1 d . . . . .
Ni1 Ni -0.00224(4) 0.23587(3) 0.24546(2) 0.02325(11) Uani 1 1 d . . . . .
N11 N 0.1530(3) 0.2106(2) 0.30063(14) 0.0398(8) Uani 1 1 d . . . . .
H11 H 0.220074 0.256477 0.297563 0.048 Uiso 1 1 calc R U . . .
C11 C 0.0992(4) 0.2240(3) 0.35044(16) 0.0485(12) Uani 1 1 d . . . . .
H11A H 0.172332 0.233290 0.377709 0.058 Uiso 1 1 calc R U . . .
H11B H 0.050079 0.172452 0.359351 0.058 Uiso 1 1 calc R U . . .
C12 C 0.0087(5) 0.3007(3) 0.34728(18) 0.0481(11) Uani 1 1 d . . . . .
H12A H -0.031206 0.307254 0.379895 0.058 Uiso 1 1 calc R U . . .
H12B H 0.059285 0.353209 0.341528 0.058 Uiso 1 1 calc R U . . .
N12 N -0.0942(3) 0.2886(2) 0.30520(13) 0.0360(7) Uani 1 1 d . . . . .
H12 H -0.156596 0.244735 0.316328 0.043 Uiso 1 1 calc R U . . .
C13 C -0.1720(5) 0.3674(3) 0.2910(2) 0.0499(11) Uani 1 1 d . . . . .
H13A H -0.111467 0.413358 0.282277 0.060 Uiso 1 1 calc R U . . .
H13B H -0.215789 0.386736 0.320935 0.060 Uiso 1 1 calc R U . . .
C14 C -0.2751(4) 0.3535(3) 0.2461(2) 0.0494(11) Uani 1 1 d . . . . .
H14A H -0.326211 0.301672 0.253003 0.059 Uiso 1 1 calc R U . . .
H14B H -0.336566 0.402627 0.244275 0.059 Uiso 1 1 calc R U . . .
C15 C -0.2242(4) 0.3433(3) 0.1946(2) 0.0466(11) Uani 1 1 d . . . . .
H15A H -0.298679 0.347239 0.167355 0.056 Uiso 1 1 calc R U . . .
H15B H -0.162238 0.390400 0.189358 0.056 Uiso 1 1 calc R U . . .
N13 N -0.1570(3) 0.2610(2) 0.19028(13) 0.0357(7) Uani 1 1 d . . . . .
H13 H -0.224222 0.215230 0.193349 0.043 Uiso 1 1 calc R U . . .
C16 C -0.1040(4) 0.2480(3) 0.14036(16) 0.0452(10) Uani 1 1 d . . . . .
H16A H -0.054905 0.299582 0.131484 0.054 Uiso 1 1 calc R U . . .
H16B H -0.177463 0.238937 0.113193 0.054 Uiso 1 1 calc R U . . .
C17 C -0.0137(5) 0.1712(3) 0.14322(18) 0.0493(11) Uani 1 1 d . . . . .
H17A H -0.064257 0.118648 0.148864 0.059 Uiso 1 1 calc R U . . .
H17B H 0.026291 0.164921 0.110612 0.059 Uiso 1 1 calc R U . . .
N14 N 0.0896(3) 0.1835(2) 0.18570(13) 0.0368(7) Uani 1 1 d . . . . .
H14 H 0.151588 0.227695 0.174604 0.044 Uiso 1 1 calc R U . . .
C18 C 0.1686(5) 0.1049(3) 0.1996(2) 0.0539(13) Uani 1 1 d . . . . .
H18A H 0.212957 0.086292 0.169693 0.065 Uiso 1 1 calc R U . . .
H18B H 0.108650 0.058399 0.208090 0.065 Uiso 1 1 calc R U . . .
C19 C 0.2707(4) 0.1192(3) 0.2446(2) 0.0569(14) Uani 1 1 d . . . . .
H19A H 0.333012 0.070543 0.246393 0.068 Uiso 1 1 calc R U . . .
H19B H 0.321026 0.171445 0.237850 0.068 Uiso 1 1 calc R U . . .
C20 C 0.2202(4) 0.1287(3) 0.2960(2) 0.0503(13) Uani 1 1 d . . . . .
H20A H 0.158401 0.081422 0.301051 0.060 Uiso 1 1 calc R U . . .
H20B H 0.294788 0.124542 0.323159 0.060 Uiso 1 1 calc R U . . .
Ni2 Ni 0.500000 0.500000 0.000000 0.02283(14) Uani 1 2 d S . P . .
N22 N 0.3732(3) 0.6045(2) -0.00560(13) 0.0381(8) Uani 1 1 d . . . . .
H22 H 0.339674 0.612201 0.028607 0.046 Uiso 1 1 calc R U . . .
C21 C 0.4592(6) 0.6786(3) -0.0138(2) 0.0562(13) Uani 1 1 d . . . . .
H21A H 0.413631 0.732524 -0.006594 0.067 Uiso 1 1 calc R U . . .
H21B H 0.479260 0.679906 -0.049939 0.067 Uiso 1 1 calc R U . . .
C22 C 0.5841(5) 0.6708(3) 0.0211(2) 0.0527(12) Uani 1 1 d . . . . .
H22A H 0.642536 0.719902 0.015865 0.063 Uiso 1 1 calc R U . . .
H22B H 0.564262 0.671331 0.057292 0.063 Uiso 1 1 calc R U . . .
N21 N 0.6498(3) 0.5906(2) 0.01008(13) 0.0370(8) Uani 1 1 d . . . . .
H21 H 0.686469 0.597753 -0.023573 0.044 Uiso 1 1 calc R U . . .
C23 C 0.7599(4) 0.5673(4) 0.04846(17) 0.0520(13) Uani 1 1 d . . . . .
H23A H 0.727317 0.563176 0.082632 0.062 Uiso 1 1 calc R U . . .
H23B H 0.827515 0.612862 0.050018 0.062 Uiso 1 1 calc R U . . .
C24 C 0.8228(4) 0.4821(4) 0.03578(18) 0.0590(15) Uani 1 1 d . . . . .
H24A H 0.841333 0.483520 -0.000517 0.071 Uiso 1 1 calc R U . . .
H24B H 0.908140 0.476719 0.057118 0.071 Uiso 1 1 calc R U . . .
C25 C 0.7416(4) 0.4034(4) 0.04387(18) 0.0525(13) Uani 1 1 d . . . . .
H25A H 0.797650 0.351971 0.042243 0.063 Uiso 1 1 calc R U . . .
H25B H 0.711349 0.405743 0.078499 0.063 Uiso 1 1 calc R U . . .
Mg1 Mg 0.4877(2) 0.48590(15) 0.45498(9) 0.0274(5) Uani 0.5 1 d D . P A -1
O18 O 0.3434(10) 0.5675(8) 0.4238(5) 0.041(2) Uani 0.5 1 d D . P A -1
H18C H 0.348(8) 0.601(7) 0.397(4) 0.061 Uiso 0.5 1 d D U P B -1
H18D H 0.276(7) 0.587(6) 0.438(3) 0.061 Uiso 0.5 1 d D U P C -1
O2 O 0.6500(5) 0.4052(3) 0.4794(2) 0.0319(11) Uani 0.5 1 d D . P A -1
H2A H 0.619(6) 0.377(4) 0.504(2) 0.048 Uiso 0.5 1 d D U P D -1
H2B H 0.645(8) 0.366(3) 0.4553(19) 0.048 Uiso 0.5 1 d D U P E -1
O3 O 0.5825(5) 0.5017(6) 0.3898(2) 0.0345(13) Uani 0.5 1 d D . P A -1
H3A H 0.666(3) 0.490(9) 0.389(2) 0.052 Uiso 0.5 1 d D U P F -1
H3B H 0.546(5) 0.490(7) 0.3593(14) 0.052 Uiso 0.5 1 d D U P G -1
O4 O 0.3800(6) 0.3812(4) 0.4276(2) 0.0358(12) Uani 0.5 1 d D . P A -1
H4A H 0.405(8) 0.371(7) 0.3977(17) 0.054 Uiso 0.5 1 d D U P H -1
H4B H 0.300(4) 0.400(7) 0.421(4) 0.054 Uiso 0.5 1 d D U P I -1
O5 O 0.4044(6) 0.4644(5) 0.5214(2) 0.0395(13) Uani 0.5 1 d D . P A -1
H5A H 0.402(9) 0.499(4) 0.547(2) 0.059 Uiso 0.5 1 d D U P J -1
H5B H 0.347(9) 0.425(5) 0.527(2) 0.059 Uiso 0.5 1 d D U P K -1
O6 O 0.5920(6) 0.5874(4) 0.4869(2) 0.0346(12) Uani 0.5 1 d D . P A -1
H6A H 0.619(9) 0.594(4) 0.5192(10) 0.052 Uiso 0.5 1 d D U P L -1
H6B H 0.624(8) 0.629(4) 0.4704(15) 0.052 Uiso 0.5 1 d D U P M -1
O7 O 0.6277(9) 0.4558(5) 0.3888(2) 0.0404(14) Uani 0.5 1 d G . P N 2
H7A H 0.653722 0.508180 0.394989 0.061 Uiso 0.5 1 d G U P N 2
H7B H 0.580323 0.458547 0.359334 0.061 Uiso 0.5 1 d G U P N 2
O8 O 0.2943(6) 0.4018(5) 0.4155(3) 0.0390(13) Uani 0.5 1 d . . P O 2
H8A H 0.307769 0.359274 0.396509 0.047 Uiso 0.5 1 d R U P O 2
H8B H 0.220589 0.426964 0.409349 0.047 Uiso 0.5 1 d R U P O 2
O9 O 0.8062(7) 0.3502(5) 0.5067(3) 0.069(2) Uani 0.5 1 d . . P P 2
H9A H 0.789981 0.387153 0.482098 0.103 Uiso 0.5 1 d R U P P 2
H9B H 0.850791 0.378763 0.531138 0.103 Uiso 0.5 1 d R U P P 2
O10 O 0.2988(11) 0.5766(8) 0.4117(4) 0.042(2) Uani 0.5 1 d G . P Q 2
H10A H 0.370048 0.591439 0.398463 0.063 Uiso 0.5 1 d G U P Q 2
H10B H 0.299086 0.607745 0.439234 0.063 Uiso 0.5 1 d G U P Q 2
O11 O 0.0021(3) 0.26654(18) -0.00507(11) 0.0414(7) Uani 1 1 d G . . . .
H11C H 0.040346 0.297267 0.019767 0.062 Uiso 1 1 d G U . . .
H11D H -0.032068 0.303835 -0.027287 0.062 Uiso 1 1 d G U . . .
O12 O 0.6109(3) 0.81909(18) 0.16915(12) 0.0367(6) Uani 1 1 d G . . . .
H12C H 0.551267 0.780422 0.172769 0.055 Uiso 1 1 d G U . . .
H12D H 0.590221 0.861337 0.188424 0.055 Uiso 1 1 d G U . . .
O13 O 0.8653(4) 0.4913(2) 0.44466(14) 0.0571(8) Uani 1 1 d G . . . .
H13C H 0.941364 0.486490 0.432733 0.086 Uiso 1 1 d G U . . .
H13D H 0.874145 0.535178 0.465128 0.086 Uiso 1 1 d G U . . .
O14 O 0.3234(5) 0.7760(3) 0.08649(18) 0.0884(14) Uani 1 1 d G . . . .
H14C H 0.261631 0.809909 0.094972 0.133 Uiso 1 1 d G U . . .
H14D H 0.364560 0.759814 0.115577 0.133 Uiso 1 1 d G U . . .
O15 O 0.3047(4) 0.1909(3) 0.07843(16) 0.0743(11) Uani 1 1 d G . . . .
H15C H 0.365051 0.204518 0.102985 0.111 Uiso 1 1 d G U . . .
H15D H 0.253918 0.235699 0.074960 0.111 Uiso 1 1 d G U . . .
O16 O 0.1000(6) 0.3909(3) 0.46942(18) 0.0863(15) Uani 1 1 d G . . . .
H16C H 0.172727 0.363166 0.466671 0.129 Uiso 1 1 d G U . . .
H16D H 0.041667 0.351182 0.472527 0.129 Uiso 1 1 d G U . . .
O17 O 0.6036(6) 0.1553(4) 0.1656(2) 0.0389(12) Uani 0.7 1 d G . P R 1
H17C H 0.551988 0.197242 0.172199 0.058 Uiso 0.7 1 d G U P R 1
H17D H 0.574898 0.111721 0.181882 0.058 Uiso 0.7 1 d G U P R 1
O17' O 0.532(2) 0.1498(12) 0.1531(7) 0.076(5) Uani 0.3 1 d G . P S 2
H17E H 0.467229 0.166411 0.169725 0.114 Uiso 0.3 1 d G U P S 2
H17F H 0.596175 0.184539 0.163074 0.114 Uiso 0.3 1 d G U P S 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'
Mg Mg 0.0486 0.0363 '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'
Nb Nb -2.0727 0.6215 '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
_geom_angle_publ_flag
C2 Nb1 C4 107.87(11) . . ?
C2 Nb1 C1 143.26(12) . . ?
C4 Nb1 C1 81.92(12) . . ?
C2 Nb1 C7 142.98(12) . . ?
C4 Nb1 C7 79.56(12) . . ?
C1 Nb1 C7 72.81(12) . . ?
C2 Nb1 C6 74.33(13) . . ?
C4 Nb1 C6 74.55(13) . . ?
C1 Nb1 C6 74.56(13) . . ?
C7 Nb1 C6 140.62(13) . . ?
C2 Nb1 C3 78.19(12) . . ?
C4 Nb1 C3 143.55(13) . . ?
C1 Nb1 C3 115.21(12) . . ?
C7 Nb1 C3 75.91(13) . . ?
C6 Nb1 C3 139.29(13) . . ?
C2 Nb1 C5 73.15(13) . . ?
C4 Nb1 C5 74.23(13) . . ?
C1 Nb1 C5 142.26(13) . . ?
C7 Nb1 C5 74.40(12) . . ?
C6 Nb1 C5 124.40(12) . . ?
C3 Nb1 C5 73.46(12) . . ?
C2 Nb1 C8 77.02(12) . . ?
C4 Nb1 C8 143.55(13) . . ?
C1 Nb1 C8 75.26(13) . . ?
C7 Nb1 C8 118.86(12) . . ?
C6 Nb1 C8 72.21(13) . . ?
C3 Nb1 C8 72.76(13) . . ?
C5 Nb1 C8 138.54(13) . . ?
N1 C1 Nb1 175.9(3) . . ?
C1 N1 Ni1 159.5(3) . . ?
N2 C2 Nb1 172.4(3) . . ?
C2 N2 Ni2 151.8(2) . . ?
N3 C3 Nb1 175.1(3) . . ?
N4 C4 Nb1 179.1(3) . . ?
N5 C5 Nb1 176.2(3) . . ?
N6 C6 Nb1 175.5(4) . . ?
N7 C7 Nb1 175.7(3) . . ?
C7 N7 Ni1 157.4(3) . 2 ?
N8 C8 Nb1 176.0(3) . . ?
N13 Ni1 N11 179.89(18) . . ?
N13 Ni1 N14 85.36(14) . . ?
N11 Ni1 N14 94.53(15) . . ?
N13 Ni1 N12 94.57(14) . . ?
N11 Ni1 N12 85.54(14) . . ?
N14 Ni1 N12 179.84(14) . . ?
N13 Ni1 N1 90.78(12) . . ?
N11 Ni1 N1 89.21(12) . . ?
N14 Ni1 N1 88.03(13) . . ?
N12 Ni1 N1 91.83(13) . . ?
N13 Ni1 N7 89.67(12) . 2_545 ?
N11 Ni1 N7 90.35(12) . 2_545 ?
N14 Ni1 N7 92.98(13) . 2_545 ?
N12 Ni1 N7 87.16(13) . 2_545 ?
N1 Ni1 N7 178.93(13) . 2_545 ?
C20 N11 C11 114.6(4) . . ?
C20 N11 Ni1 116.1(3) . . ?
C11 N11 Ni1 105.2(2) . . ?
C20 N11 H11 106.8 . . ?
C11 N11 H11 106.8 . . ?
Ni1 N11 H11 106.8 . . ?
N11 C11 C12 110.1(3) . . ?
N11 C11 H11A 109.6 . . ?
C12 C11 H11A 109.6 . . ?
N11 C11 H11B 109.6 . . ?
C12 C11 H11B 109.6 . . ?
H11A C11 H11B 108.1 . . ?
N12 C12 C11 109.2(4) . . ?
N12 C12 H12A 109.8 . . ?
C11 C12 H12A 109.8 . . ?
N12 C12 H12B 109.8 . . ?
C11 C12 H12B 109.8 . . ?
H12A C12 H12B 108.3 . . ?
C12 N12 C13 114.0(3) . . ?
C12 N12 Ni1 106.0(3) . . ?
C13 N12 Ni1 114.2(3) . . ?
C12 N12 H12 107.4 . . ?
C13 N12 H12 107.4 . . ?
Ni1 N12 H12 107.4 . . ?
N12 C13 C14 112.7(4) . . ?
N12 C13 H13A 109.0 . . ?
C14 C13 H13A 109.0 . . ?
N12 C13 H13B 109.0 . . ?
C14 C13 H13B 109.0 . . ?
H13A C13 H13B 107.8 . . ?
C15 C14 C13 115.9(4) . . ?
C15 C14 H14A 108.3 . . ?
C13 C14 H14A 108.3 . . ?
C15 C14 H14B 108.3 . . ?
C13 C14 H14B 108.3 . . ?
H14A C14 H14B 107.4 . . ?
N13 C15 C14 111.7(3) . . ?
N13 C15 H15A 109.3 . . ?
C14 C15 H15A 109.3 . . ?
N13 C15 H15B 109.3 . . ?
C14 C15 H15B 109.3 . . ?
H15A C15 H15B 107.9 . . ?
C15 N13 C16 113.9(3) . . ?
C15 N13 Ni1 116.3(3) . . ?
C16 N13 Ni1 105.6(2) . . ?
C15 N13 H13 106.8 . . ?
C16 N13 H13 106.8 . . ?
Ni1 N13 H13 106.8 . . ?
N13 C16 C17 110.0(4) . . ?
N13 C16 H16A 109.7 . . ?
C17 C16 H16A 109.7 . . ?
N13 C16 H16B 109.7 . . ?
C17 C16 H16B 109.7 . . ?
H16A C16 H16B 108.2 . . ?
N14 C17 C16 108.8(4) . . ?
N14 C17 H17A 109.9 . . ?
C16 C17 H17A 109.9 . . ?
N14 C17 H17B 109.9 . . ?
C16 C17 H17B 109.9 . . ?
H17A C17 H17B 108.3 . . ?
C17 N14 C18 114.0(4) . . ?
C17 N14 Ni1 106.2(3) . . ?
C18 N14 Ni1 114.5(3) . . ?
C17 N14 H14 107.3 . . ?
C18 N14 H14 107.3 . . ?
Ni1 N14 H14 107.3 . . ?
N14 C18 C19 112.4(4) . . ?
N14 C18 H18A 109.1 . . ?
C19 C18 H18A 109.1 . . ?
N14 C18 H18B 109.1 . . ?
C19 C18 H18B 109.1 . . ?
H18A C18 H18B 107.8 . . ?
C20 C19 C18 116.3(4) . . ?
C20 C19 H19A 108.2 . . ?
C18 C19 H19A 108.2 . . ?
C20 C19 H19B 108.2 . . ?
C18 C19 H19B 108.2 . . ?
H19A C19 H19B 107.4 . . ?
N11 C20 C19 111.7(4) . . ?
N11 C20 H20A 109.3 . . ?
C19 C20 H20A 109.3 . . ?
N11 C20 H20B 109.3 . . ?
C19 C20 H20B 109.3 . . ?
H20A C20 H20B 107.9 . . ?
N22 Ni2 N22 180.0 3_665 . ?
N22 Ni2 N21 94.64(14) 3_665 . ?
N22 Ni2 N21 85.36(14) . . ?
N22 Ni2 N21 85.36(14) 3_665 3_665 ?
N22 Ni2 N21 94.64(14) . 3_665 ?
N21 Ni2 N21 180.00(12) . 3_665 ?
N22 Ni2 N2 88.82(12) 3_665 3_665 ?
N22 Ni2 N2 91.18(12) . 3_665 ?
N21 Ni2 N2 88.63(12) . 3_665 ?
N21 Ni2 N2 91.37(12) 3_665 3_665 ?
N22 Ni2 N2 91.18(12) 3_665 . ?
N22 Ni2 N2 88.82(12) . . ?
N21 Ni2 N2 91.37(12) . . ?
N21 Ni2 N2 88.63(12) 3_665 . ?
N2 Ni2 N2 180.0 3_665 . ?
C25 N22 C21 114.2(4) 3_665 . ?
C25 N22 Ni2 115.5(3) 3_665 . ?
C21 N22 Ni2 104.4(3) . . ?
C25 N22 H22 107.4 3_665 . ?
C21 N22 H22 107.4 . . ?
Ni2 N22 H22 107.4 . . ?
N22 C21 C22 109.1(4) . . ?
N22 C21 H21A 109.9 . . ?
C22 C21 H21A 109.9 . . ?
N22 C21 H21B 109.9 . . ?
C22 C21 H21B 109.9 . . ?
H21A C21 H21B 108.3 . . ?
N21 C22 C21 109.1(4) . . ?
N21 C22 H22A 109.9 . . ?
C21 C22 H22A 109.9 . . ?
N21 C22 H22B 109.9 . . ?
C21 C22 H22B 109.9 . . ?
H22A C22 H22B 108.3 . . ?
C22 N21 C23 114.2(4) . . ?
C22 N21 Ni2 105.1(3) . . ?
C23 N21 Ni2 114.6(3) . . ?
C22 N21 H21 107.5 . . ?
C23 N21 H21 107.5 . . ?
Ni2 N21 H21 107.5 . . ?
N21 C23 C24 112.0(3) . . ?
N21 C23 H23A 109.2 . . ?
C24 C23 H23A 109.2 . . ?
N21 C23 H23B 109.2 . . ?
C24 C23 H23B 109.2 . . ?
H23A C23 H23B 107.9 . . ?
C25 C24 C23 115.4(4) . . ?
C25 C24 H24A 108.4 . . ?
C23 C24 H24A 108.4 . . ?
C25 C24 H24B 108.4 . . ?
C23 C24 H24B 108.4 . . ?
H24A C24 H24B 107.5 . . ?
N22 C25 C24 112.6(4) 3_665 . ?
N22 C25 H25A 109.1 3_665 . ?
C24 C25 H25A 109.1 . . ?
N22 C25 H25B 109.1 3_665 . ?
C24 C25 H25B 109.1 . . ?
H25A C25 H25B 107.8 . . ?
O6 Mg1 O5 91.4(3) . . ?
O6 Mg1 O18 90.2(4) . . ?
O5 Mg1 O18 95.6(4) . . ?
O6 Mg1 O4 176.2(3) . . ?
O5 Mg1 O4 84.9(3) . . ?
O18 Mg1 O4 91.1(4) . . ?
O6 Mg1 O3 88.7(3) . . ?
O5 Mg1 O3 175.9(3) . . ?
O18 Mg1 O3 88.5(4) . . ?
O4 Mg1 O3 94.9(3) . . ?
O6 Mg1 O2 88.8(2) . . ?
O5 Mg1 O2 91.5(3) . . ?
O18 Mg1 O2 172.9(4) . . ?
O4 Mg1 O2 90.3(2) . . ?
O3 Mg1 O2 84.4(3) . . ?
Mg1 O18 H18C 127(3) . . ?
Mg1 O18 H18D 127(3) . . ?
H18C O18 H18D 104(5) . . ?
Mg1 O2 H2A 102(4) . . ?
Mg1 O2 H2B 102(4) . . ?
H2A O2 H2B 101(4) . . ?
Mg1 O3 H3A 123(4) . . ?
Mg1 O3 H3B 123(4) . . ?
H3A O3 H3B 105(5) . . ?
Mg1 O4 H4A 105(6) . . ?
Mg1 O4 H4B 105(7) . . ?
H4A O4 H4B 104(5) . . ?
Mg1 O5 H5A 127(3) . . ?
Mg1 O5 H5B 127(3) . . ?
H5A O5 H5B 104(5) . . ?
Mg1 O6 H6A 126(3) . . ?
Mg1 O6 H6B 126(3) . . ?
H6A O6 H6B 107(5) . . ?
H7A O7 H7B 104.5 . . ?
H8A O8 H8B 116.4 . . ?
H9A O9 H9B 104.5 . . ?
H10A O10 H10B 104.5 . . ?
H11C O11 H11D 104.5 . . ?
H12C O12 H12D 104.4 . . ?
H13C O13 H13D 104.5 . . ?
H14C O14 H14D 104.5 . . ?
H15C O15 H15D 104.5 . . ?
H16C O16 H16D 104.5 . . ?
H17C O17 H17D 104.5 . . ?
H17E O17' H17F 104.5 . . ?
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
Nb1 C2 2.236(3) . ?
Nb1 C4 2.241(3) . ?
Nb1 C1 2.245(3) . ?
Nb1 C7 2.247(3) . ?
Nb1 C6 2.258(3) . ?
Nb1 C3 2.258(3) . ?
Nb1 C5 2.263(3) . ?
Nb1 C8 2.263(3) . ?
C1 N1 1.144(5) . ?
N1 Ni1 2.099(3) . ?
C2 N2 1.146(4) . ?
N2 Ni2 2.086(3) . ?
C3 N3 1.152(5) . ?
C4 N4 1.159(4) . ?
C5 N5 1.142(5) . ?
C6 N6 1.142(5) . ?
C7 N7 1.145(5) . ?
N7 Ni1 2.110(3) 2 ?
C8 N8 1.147(5) . ?
Ni1 N13 2.068(3) . ?
Ni1 N11 2.071(3) . ?
Ni1 N14 2.076(3) . ?
Ni1 N12 2.079(3) . ?
N11 C20 1.463(6) . ?
N11 C11 1.484(6) . ?
N11 H11 1.0000 . ?
C11 C12 1.510(7) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 N12 1.455(5) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
N12 C13 1.492(6) . ?
N12 H12 1.0000 . ?
C13 C14 1.511(7) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.506(7) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 N13 1.467(6) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
N13 C16 1.482(6) . ?
N13 H13 1.0000 . ?
C16 C17 1.510(7) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 N14 1.466(6) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
N14 C18 1.494(6) . ?
N14 H14 1.0000 . ?
C18 C19 1.508(8) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.499(8) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
Ni2 N22 2.080(3) 3_665 ?
Ni2 N22 2.080(3) . ?
Ni2 N21 2.082(3) . ?
Ni2 N21 2.082(3) 3_665 ?
N22 C25 1.468(5) 3_665 ?
N22 C21 1.482(6) . ?
N22 H22 1.0000 . ?
C21 C22 1.497(7) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 N21 1.464(6) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
N21 C23 1.476(6) . ?
N21 H21 1.0000 . ?
C23 C24 1.529(8) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C25 1.510(8) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
Mg1 O6 2.041(7) . ?
Mg1 O5 2.044(6) . ?
Mg1 O18 2.053(9) . ?
Mg1 O4 2.058(6) . ?
Mg1 O3 2.065(6) . ?
Mg1 O2 2.129(6) . ?
O18 H18C 0.87(2) . ?
O18 H18D 0.87(2) . ?
O2 H2A 0.88(2) . ?
O2 H2B 0.87(2) . ?
O3 H3A 0.87(2) . ?
O3 H3B 0.87(2) . ?
O4 H4A 0.87(2) . ?
O4 H4B 0.87(2) . ?
O5 H5A 0.87(2) . ?
O5 H5B 0.87(2) . ?
O6 H6A 0.87(2) . ?
O6 H6B 0.87(2) . ?
O7 H7A 0.8700 . ?
O7 H7B 0.8700 . ?
O8 H8A 0.8501 . ?
O8 H8B 0.8500 . ?
O9 H9A 0.8699 . ?
O9 H9B 0.8697 . ?
O10 H10A 0.8698 . ?
O10 H10B 0.8704 . ?
O11 H11C 0.8689 . ?
O11 H11D 0.8710 . ?
O12 H12C 0.8700 . ?
O12 H12D 0.8706 . ?
O13 H13C 0.8698 . ?
O13 H13D 0.8701 . ?
O14 H14C 0.8701 . ?
O14 H14D 0.8699 . ?
O15 H15C 0.8705 . ?
O15 H15D 0.8699 . ?
O16 H16C 0.8699 . ?
O16 H16D 0.8702 . ?
O17 H17C 0.8699 . ?
O17 H17D 0.8704 . ?
O17' H17E 0.8700 . ?
O17' H17F 0.8700 . ?
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
N11 H11 O12 1.00 2.10 2.987(4) 147.4 2_645
C11 H11B N3 0.99 2.63 3.457(6) 140.8 2_545
N13 H13 O17 1.00 2.06 2.966(7) 149.9 1_455
N22 H22 N3 1.00 2.68 3.563(5) 147.5 .
N21 H21 N8 1.00 2.45 3.373(5) 153.2 3_665
C23 H23A N2 0.99 2.69 3.202(5) 112.7 .
O2 H2B O14 0.87(2) 1.84(3) 2.688(7) 165(6) 2_645
O3 H3A O13 0.87(2) 2.38(4) 3.097(6) 139(5) .
O3 H3B N4 0.87(2) 1.96(3) 2.811(6) 169(10) .
O4 H4A O12 0.87(2) 1.92(4) 2.728(6) 154(8) 2_645
O4 H4B O16 0.87(2) 2.51(9) 3.171(9) 133(11) .
O5 H5B O15 0.87(2) 2.33(7) 3.078(9) 144(10) 4_566
O6 H6B O15 0.87(2) 1.81(3) 2.654(8) 162(7) 2_655
O9 H9A O13 0.87 2.09 2.842(8) 144.7 .
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
C20 N11 C11 C12 -168.2(3) . . . . ?
Ni1 N11 C11 C12 -39.5(4) . . . . ?
N11 C11 C12 N12 56.1(4) . . . . ?
C11 C12 N12 C13 -167.4(4) . . . . ?
C11 C12 N12 Ni1 -40.9(4) . . . . ?
C12 N12 C13 C14 178.2(4) . . . . ?
Ni1 N12 C13 C14 56.1(4) . . . . ?
N12 C13 C14 C15 -72.0(5) . . . . ?
C13 C14 C15 N13 71.2(5) . . . . ?
C14 C15 N13 C16 -179.5(3) . . . . ?
C14 C15 N13 Ni1 -56.3(4) . . . . ?
C15 N13 C16 C17 168.4(3) . . . . ?
Ni1 N13 C16 C17 39.6(4) . . . . ?
N13 C16 C17 N14 -55.8(5) . . . . ?
C16 C17 N14 C18 167.9(4) . . . . ?
C16 C17 N14 Ni1 40.9(4) . . . . ?
C17 N14 C18 C19 -178.0(4) . . . . ?
Ni1 N14 C18 C19 -55.5(4) . . . . ?
N14 C18 C19 C20 71.9(5) . . . . ?
C11 N11 C20 C19 179.4(3) . . . . ?
Ni1 N11 C20 C19 56.4(4) . . . . ?
C18 C19 C20 N11 -71.7(5) . . . . ?
C25 N22 C21 C22 -169.6(4) 3_665 . . . ?
Ni2 N22 C21 C22 -42.6(4) . . . . ?
N22 C21 C22 N21 59.3(5) . . . . ?
C21 C22 N21 C23 -168.6(4) . . . . ?
C21 C22 N21 Ni2 -42.1(4) . . . . ?
C22 N21 C23 C24 178.6(4) . . . . ?
Ni2 N21 C23 C24 57.2(4) . . . . ?
N21 C23 C24 C25 -72.3(5) . . . . ?
C23 C24 C25 N22 71.3(5) . . . 3_665 ?
