# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mo_barda3_0m
_database_code_depnum_ccdc_archive 'CCDC 2245880'
loop_
_audit_author_name
_audit_author_address
'Alexandra A. Heidecker'
;Technical University of Munich
Germany
;
_audit_update_record             
;
2023-03-02 deposited with the CCDC.	2023-05-24 downloaded from the CCDC.
;

#===============================================================================

# 5. CHEMICAL DATA

_chemical_name_systematic        
;
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C28 H54 N2 Ni O4'
# Ex: 'C12 H16 N2 O6, H2 O' and '(Cd 2+)3, (C6 N6 Cr 3-)2, 2(H2 O)'
_chemical_formula_structural     ?
_chemical_formula_sum            'C28 H54 N2 Ni O4'
_chemical_formula_iupac          ?
_chemical_formula_weight         541.42
_chemical_compound_source        'see text'

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'
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'

#===============================================================================

# 6. CRYSTAL DATA

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_Int_Tables_number      14

loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 1/2-x,1/2+y,1/2-z
3 -x,-y,-z
4 1/2+x,1/2-y,1/2+z

_cell_length_a                   9.9651(7)
_cell_length_b                   18.8124(15)
_cell_length_c                   17.0424(13)
_cell_angle_alpha                90
_cell_angle_beta                 93.966(3)
_cell_angle_gamma                90
_cell_volume                     3187.2(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    100
_cell_measurement_reflns_used    9635
_cell_measurement_theta_min      2.3171
_cell_measurement_theta_max      26.3962
_cell_special_details            
;
;

_exptl_crystal_description       fragment
_exptl_crystal_colour            'light green'

_exptl_crystal_size_max          0.531
_exptl_crystal_size_mid          0.353
_exptl_crystal_size_min          0.312
_exptl_crystal_size_rad          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.128
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_F_000             1184
_exptl_absorpt_coefficient_mu    0.639
_exptl_crystal_density_meas_temp ?

# Permitted for _exptl_absorpt_correction_type :
# analytical     'analytical from crystal shape'
#                Example: de Meulenaer&Tompa: ABST
# cylinder       'cylindrical'
# gaussian       'Gaussian from crystal shape'
#                Example: PLATON/ABSG
# integration    'integration from crystal shape'
# multi-scan     'symmetry-related measurements'
#                Example: SADABS, MULABS
# none           'no absorption corr. applied'
# numerical      'numerical from crystal shape'
# psi-scan       'psi-scan corrections'
#                Example: PLATON/ABSP
# refdelf        'refined from delta-F'
#                Example: SHELXA,
# sphere         'spherical'
#                Example: PLATON/ABSS
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2016/2, Bruker, 2016'
_exptl_absorpt_correction_T_min  0.6990
_exptl_absorpt_correction_T_max  0.7454

#===============================================================================

# 7. EXPERIMENTAL DATA

_exptl_special_details           
;
Diffractometer operator             Alexandra Heidecker
scanspeed                           5 s per frame
dx                                  38 mm
4231 frames measured in 10 data sets
phi-scans with delta_phi         = 0.3
omega-scans with delta_omega     = 0.3
shutterless mode
;
_diffrn_ambient_temperature      100
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'IMS microsource'
_diffrn_radiation_monochromator  'Helios optic'

_diffrn_measurement_device       ' κ-geometry diffractometer '
_diffrn_measurement_device_type  ' Bruker D8 Venture '
_diffrn_measurement_method       ' phi- and omega-rotation '
_diffrn_detector                 ' Bruker Photon II CPAD '
_diffrn_detector_area_resol_mean 7.5

# number of measured reflections (redundant set)
_diffrn_reflns_number            124158
_diffrn_reflns_av_R_equivalents  0.0304
_diffrn_reflns_av_unetI/netI     0.0103
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.16
_diffrn_reflns_theta_max         26.02
_diffrn_reflns_theta_full        25.24
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_reduction_process 
;
;

# number of unique reflections
_reflns_number_total             6273
# number of observed reflections (> n sig(I))
_reflns_number_gt                6016
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       'APEX 4 Control Software (Bruker, 2021)'
_computing_cell_refinement       'SAINT (Bruker, 2019)'
_computing_data_reduction        'SAINT (Bruker, 2019)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  
'SHELXL (Sheldrick, 2018), SHELXLE (Huebschle, 2011)'
_computing_molecular_graphics    'PLATON (Spek, 2011)'
_computing_publication_material  'PLATON (Spek, 2011), enCIFer (Allen, 2004)'

#===============================================================================

# 8. REFINEMENT DATA

_refine_special_details          
;
 Refinement on F² for ALL reflections except those
 flagged by the user for potential systematic errors.
 Weighted R-factors wR and all goodnesses of fit S
 are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The
 observed criterion of F² > 2sigma(F²) is used only
 for calculating -R-factor-obs etc. and is not
 relevant to the choice of reflections for refinement.
 R-factors based on F² are statistically about twice
 as large as those based on F, and R-factors based on
 ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'W=1/[Σ²(FO²)+(0.0502P)²+4.0820P] WHERE P=(FO²+2FC²)/3'
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom


# Permitted for _refine_ls_hydrogen_treatment :
# refall            - refined all H-atom parameters
# refxyz            - refined H-atom coordinates only
# refU              - refined H-atom U only
# noref             - no refinement of H-atom parameters
# constr            - H-atom parameters constrained
# hetero            - H-atom parameters constrained for H on C,
#                     all H-atom parameters refined for H on
#                     heteroatoms
# heteroxyz         - H-atom parameters constrained for H on C,
#                     refined H-atom coordinates only for H
#                     on heteroatoms
# heteroU           - H-atom parameters constrained for H on C,
#                     refined H-atom U's only for H on
#                     heteroatoms
# heteronoref       - H-atom parameters constrained for H on C,
#                     no refinement of H-atom parameters for
#                     H on heteroatoms
# hetero-mixed      - H-atom parameters constrained for H on C
#                     and some heteroatoms, all H-atom
#                     parameters refined for H on remaining
#                     heteroatoms.
# heteroxyz-mixed   - H-atom parameters constrained for H on C
#                     and some heteroatoms, refined H-atom
#                     coordinates only for H on remaining
#                     heteroatoms.
# heteroU-mixed     - H-atom parameters constrained for H on C
#                     and some heteroatoms, refined H-atom
#                     U's only for H on remaining heteroatoms
# heteronoref-mixed - H-atom parameters constrained for H on C
#                     and some heteroatoms, no refinement of
#                     H-atom parameters for H on remaining
#                     heteroatoms
# mixed   - some constrained, some independent
# undef   - H-atom parameters not defined
_refine_ls_hydrogen_treatment    constr

_refine_ls_extinction_method     none
_refine_ls_abs_structure_details ?
_refine_ls_abs_structure_Flack   .
_refine_ls_number_reflns         6273
_refine_ls_number_parameters     391
_refine_ls_number_restraints     499
_refine_ls_number_constraints    ?
_refine_ls_R_factor_all          0.0423
_refine_ls_R_factor_gt           0.0411
_refine_ls_wR_factor_ref         0.1073
_refine_ls_wR_factor_gt          0.1062
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_restrained_S_all      1.368
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.746
_refine_diff_density_min         -0.536
_refine_diff_density_rms         0.060

#===============================================================================

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_thermal_displace_type
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni Uani 0.28539(2) 0.61321(2) 0.69554(2) 1.000 0.0177(1) d . . .
O1 O Uani 0.36780(14) 0.67670(7) 0.77902(8) 1.000 0.0228(4) d . . .
O2 O Uani 0.37527(14) 0.67047(7) 0.61351(8) 1.000 0.0216(4) d . . .
O3 O Uani 0.21160(13) 0.55416(8) 0.78178(8) 1.000 0.0240(4) d . . .
O4 O Uani 0.44586(14) 0.54891(7) 0.69757(8) 1.000 0.0252(4) d . . .
N1 N Uani 0.10658(19) 0.67916(11) 0.68559(12) 1.000 0.0365(6) d U . .
N2 N Uani 0.1803(2) 0.55110(11) 0.60472(11) 1.000 0.0360(6) d U . .
C1 C Uani 0.5262(2) 0.73245(11) 0.70265(12) 1.000 0.0256(6) d . . .
C1_1 C Uani 0.4667(2) 0.71773(10) 0.77273(10) 1.000 0.0263(6) d DU . .
C2 C Uani 0.4117(2) 0.49010(11) 0.81712(12) 1.000 0.0271(6) d . . .
C2_1 C Uani 0.5166(2) 0.75070(12) 0.85235(12) 1.000 0.0440(7) d DU . .
C3 C Uani 0.4860(2) 0.50777(11) 0.75273(12) 1.000 0.0267(6) d . . .
C3_1 C Uani 0.6173(3) 0.80995(14) 0.84355(15) 1.000 0.0579(10) d DU . .
C4 C Uani 0.0449(3) 0.68696(19) 0.7611(2) 1.000 0.0641(10) d U . .
C4_1 C Uani 0.5766(4) 0.69260(15) 0.90535(16) 1.000 0.0907(16) d DU . .
C5 C Uani 0.1344(3) 0.74994(15) 0.6570(2) 1.000 0.0525(9) d U . .
C5_1 C Uani 0.3934(3) 0.78213(18) 0.89093(18) 1.000 0.0804(14) d DU . .
C6 C Uani 0.0057(4) 0.6368(3) 0.6392(3) 0.697(5) 0.0507(11) d DUP A 3
C1_2 C Uani 0.48051(17) 0.70855(9) 0.62861(10) 1.000 0.0210(5) d DU . .
C6A C Uani 0.0414(10) 0.6534(4) 0.6036(7) 0.303(5) 0.0509(11) d DUP A 4
C7 C Uani 0.0688(4) 0.6008(3) 0.5744(2) 0.697(5) 0.0503(11) d DUP A 3
C2_2 C Uani 0.55777(19) 0.72432(10) 0.55506(11) 1.000 0.0272(6) d DU . .
C7A C Uani 0.0426(10) 0.5751(4) 0.6018(7) 0.303(5) 0.0509(11) d DUP A 4
C8 C Uani 0.1389(4) 0.48286(17) 0.63337(18) 1.000 0.0711(10) d U . .
C3_2 C Uani 0.6163(2) 0.65408(10) 0.52726(14) 1.000 0.0422(8) d DU . .
C9 C Uani 0.2578(3) 0.54079(18) 0.53667(16) 1.000 0.0575(10) d U . .
C4_2 C Uani 0.6704(2) 0.77751(11) 0.57128(13) 1.000 0.0355(7) d DU . .
C5_2 C Uani 0.4584(2) 0.75336(13) 0.49007(11) 1.000 0.0416(8) d DU . .
C1_3 C Uani 0.28324(19) 0.51263(10) 0.82824(10) 1.000 0.0242(5) d DU . .
C2_3 C Uani 0.2083(2) 0.48834(11) 0.89975(11) 1.000 0.0316(6) d DU . .
C3_3 C Uani 0.2934(2) 0.43987(13) 0.95488(13) 1.000 0.0493(9) d DU . .
C4_3 C Uani 0.0818(2) 0.44818(15) 0.87006(16) 1.000 0.0596(10) d DU . .
C5_3 C Uani 0.1698(3) 0.55436(13) 0.94544(15) 1.000 0.0635(10) d DU . .
C1_4 C Uani 0.6374(7) 0.4824(4) 0.7506(4) 0.635(17) 0.0312(17) d DUP B 1
C2_4 C Uani 0.6786(16) 0.4203(5) 0.8051(4) 0.635(17) 0.035(2) d DUP B 1
C3_4 C Uani 0.7274(5) 0.5464(3) 0.7725(6) 0.635(17) 0.060(2) d DP B 1
C4_4 C Uani 0.6545(9) 0.4608(5) 0.6659(3) 0.635(17) 0.065(3) d DP B 1
C1_5 C Uani 0.6080(13) 0.4677(7) 0.7349(6) 0.365(17) 0.036(3) d DUP B 2
C2_5 C Uani 0.582(2) 0.4207(10) 0.6620(7) 0.365(17) 0.084(5) d DP B 2
C3_5 C Uani 0.656(3) 0.4206(11) 0.8048(9) 0.365(17) 0.055(5) d DUP B 2
C4_5 C Uani 0.7158(11) 0.5222(8) 0.7198(14) 0.365(17) 0.085(7) d DP B 2
H1 H Uiso 0.60458 0.76131 0.70602 1.000 0.0310 c RU . .
H6AB H Uiso -0.03387 0.60107 0.67345 0.697(5) 0.0610 c RUP A 3
H2 H Uiso 0.45392 0.46005 0.85627 1.000 0.0330 c RU . .
H7AC H Uiso -0.00038 0.57336 0.54285 0.697(5) 0.0600 c RUP A 3
H6AA H Uiso -0.05219 0.67097 0.59595 0.303(5) 0.0610 c RUP A 4
H6AC H Uiso 0.09302 0.67238 0.56068 0.303(5) 0.0610 c RUP A 4
H4A H Uiso -0.03931 0.71369 0.75304 1.000 0.0960 c RU . .
H4B H Uiso 0.10679 0.71257 0.79836 1.000 0.0960 c RU . .
H4C H Uiso 0.02624 0.63983 0.78230 1.000 0.0960 c RU . .
H7AA H Uiso -0.00235 0.55599 0.64737 0.303(5) 0.0610 c RUP A 4
H5A H Uiso 0.05074 0.77741 0.65173 1.000 0.0790 c RU . .
H5B H Uiso 0.17260 0.74646 0.60569 1.000 0.0790 c RU . .
H5C H Uiso 0.19879 0.77375 0.69437 1.000 0.0790 c RU . .
H7AB H Uiso -0.00660 0.55780 0.55306 0.303(5) 0.0610 c RUP A 4
H6A H Uiso -0.06757 0.66821 0.61755 0.697(5) 0.0610 c RUP A 3
H3A_1 H Uiso 0.63924 0.83212 0.89487 1.000 0.0870 c RU . .
H7A H Uiso 0.10606 0.63689 0.53969 0.697(5) 0.0600 c RUP A 3
H3B_1 H Uiso 0.57852 0.84565 0.80674 1.000 0.0870 c RU . .
H8A H Uiso 0.08016 0.45935 0.59280 1.000 0.1060 c RU A 4
H8B H Uiso 0.09004 0.48962 0.68076 1.000 0.1060 c RU A 4
H8C H Uiso 0.21845 0.45328 0.64599 1.000 0.1060 c RU A 4
H3C_1 H Uiso 0.69931 0.79043 0.82333 1.000 0.0870 c RU . .
H9A H Uiso 0.20510 0.51283 0.49701 1.000 0.0860 c RU . .
H9B H Uiso 0.34128 0.51545 0.55251 1.000 0.0860 c RU . .
H9C H Uiso 0.27952 0.58712 0.51449 1.000 0.0860 c RU . .
H4A_1 H Uiso 0.60298 0.71250 0.95728 1.000 0.1360 c RU . .
H4B_1 H Uiso 0.65584 0.67269 0.88238 1.000 0.1360 c RU . .
H4C_1 H Uiso 0.50971 0.65503 0.91069 1.000 0.1360 c RU . .
H5A_1 H Uiso 0.42192 0.80094 0.94306 1.000 0.1210 c RU . .
H5B_1 H Uiso 0.32602 0.74479 0.89621 1.000 0.1210 c RU . .
H5C_1 H Uiso 0.35423 0.82054 0.85792 1.000 0.1210 c RU . .
H3A_2 H Uiso 0.66151 0.66219 0.47880 1.000 0.0630 c RU . .
H3B_2 H Uiso 0.54348 0.61954 0.51717 1.000 0.0630 c RU . .
H3C_2 H Uiso 0.68117 0.63559 0.56805 1.000 0.0630 c RU . .
H4A_2 H Uiso 0.71518 0.78639 0.52280 1.000 0.0530 c RU . .
H4B_2 H Uiso 0.73574 0.75841 0.61149 1.000 0.0530 c RU . .
H4C_2 H Uiso 0.63329 0.82213 0.59005 1.000 0.0530 c RU . .
H5A_2 H Uiso 0.50592 0.76234 0.44258 1.000 0.0620 c RU . .
H5B_2 H Uiso 0.41911 0.79781 0.50778 1.000 0.0620 c RU . .
H5C_2 H Uiso 0.38682 0.71847 0.47833 1.000 0.0620 c RU . .
H3A_3 H Uiso 0.24147 0.42591 0.99915 1.000 0.0740 c RU . .
H3B_3 H Uiso 0.37477 0.46521 0.97471 1.000 0.0740 c RU . .
H3C_3 H Uiso 0.31884 0.39732 0.92622 1.000 0.0740 c RU . .
H4A_3 H Uiso 0.03234 0.43309 0.91493 1.000 0.0900 c RU . .
H4B_3 H Uiso 0.10717 0.40630 0.84026 1.000 0.0900 c RU . .
H4C_3 H Uiso 0.02468 0.47934 0.83594 1.000 0.0900 c RU . .
H5A_3 H Uiso 0.12546 0.53985 0.99246 1.000 0.0950 c RU . .
H5B_3 H Uiso 0.10815 0.58385 0.91204 1.000 0.0950 c RU . .
H5C_3 H Uiso 0.25094 0.58170 0.96112 1.000 0.0950 c RU . .
H2A_4 H Uiso 0.61941 0.37962 0.79275 0.635(17) 0.0520 c RUP B 1
H2B_4 H Uiso 0.67077 0.43462 0.85990 0.635(17) 0.0520 c RUP B 1
H2C_4 H Uiso 0.77185 0.40693 0.79760 0.635(17) 0.0520 c RUP B 1
H3A_4 H Uiso 0.82174 0.53356 0.76739 0.635(17) 0.0900 c RUP B 1
H3B_4 H Uiso 0.71516 0.56049 0.82686 0.635(17) 0.0900 c RUP B 1
H3C_4 H Uiso 0.70298 0.58616 0.73713 0.635(17) 0.0900 c RUP B 1
H4A_4 H Uiso 0.62702 0.50013 0.63076 0.635(17) 0.0980 c RUP B 1
H4B_4 H Uiso 0.59846 0.41907 0.65270 0.635(17) 0.0980 c RUP B 1
H4C_4 H Uiso 0.74905 0.44912 0.65978 0.635(17) 0.0980 c RUP B 1
H2A_5 H Uiso 0.54737 0.45005 0.61755 0.365(17) 0.1250 c RUP B 2
H2B_5 H Uiso 0.51572 0.38412 0.67266 0.365(17) 0.1250 c RUP B 2
H2C_5 H Uiso 0.66619 0.39802 0.64911 0.365(17) 0.1250 c RUP B 2
H3A_5 H Uiso 0.58535 0.38597 0.81480 0.365(17) 0.0820 c RUP B 2
H3B_5 H Uiso 0.67406 0.45029 0.85155 0.365(17) 0.0820 c RUP B 2
H3C_5 H Uiso 0.73780 0.39548 0.79269 0.365(17) 0.0820 c RUP B 2
H4A_5 H Uiso 0.79798 0.49763 0.70647 0.365(17) 0.1270 c RUP B 2
H4B_5 H Uiso 0.73497 0.55098 0.76715 0.365(17) 0.1270 c RUP B 2
H4C_5 H Uiso 0.68406 0.55300 0.67604 0.365(17) 0.1270 c RUP B 2


#===============================================================================

# 10. MOLECULAR GEOMETRY

_geom_special_details            
;
 Bond distances, angles etc. have been calculated using the
 rounded fractional coordinates. All su's are estimated
 from the variances of the (full) variance-covariance matrix.
 The cell esds are taken into account in the estimation of
 distances, angles and torsion angles
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 O1 1.9908(14) . . yes
Ni1 O2 2.0224(14) . . yes
Ni1 O3 2.0210(14) . . yes
Ni1 O4 2.0035(14) . . yes
Ni1 N1 2.168(2) . . yes
Ni1 N2 2.153(2) . . yes
O1 C1_1 1.262(2) . . yes
O2 C1_2 1.281(2) . . yes
O3 C1_3 1.292(2) . . yes
O4 C3 1.261(2) . . yes
N1 C4 1.471(4) . . yes
N1 C5 1.451(4) . . yes
N1 C6 1.470(5) . . yes
N1 C6A 1.576(11) . . yes
N2 C7 1.515(5) . . yes
N2 C8 1.444(4) . . yes
N2 C9 1.450(3) . . yes
N2 C7A 1.442(10) . . yes
C1 C1_1 1.397(3) . . no
C1 C1_2 1.386(3) . . no
C1_1 C2_1 1.543(3) . . no
C2 C3 1.406(3) . . no
C2 C1_3 1.374(3) . . no
C2_1 C3_1 1.514(4) . . no
C2_1 C4_1 1.514(4) . . no
C2_1 C5_1 1.550(4) . . no
C3 C1_4 1.585(7) . . no
C3 C1_5 1.480(13) . . no
C6 C7 1.473(6) . . no
C1_2 C2_2 1.545(3) . . no
C6A C7A 1.473(11) . . no
C2_2 C4_2 1.515(3) . . no
C2_2 C5_2 1.534(3) . . no
C2_2 C3_2 1.533(3) . . no
C1_3 C2_3 1.542(3) . . no
C2_3 C4_3 1.526(3) . . no
C2_3 C5_3 1.529(3) . . no
C2_3 C3_3 1.524(3) . . no
C1_4 C3_4 1.532(9) . . no
C1_4 C4_4 1.521(9) . . no
C1_4 C2_4 1.531(12) . . no
C1_5 C2_5 1.532(18) . . no
C1_5 C3_5 1.53(2) . . no
C1_5 C4_5 1.520(19) . . no
C1 H1 0.9500 . . no
C2 H2 0.9500 . . no
C3_1 H3A_1 0.9800 . . no
C3_1 H3B_1 0.9800 . . no
C3_1 H3C_1 0.9800 . . no
C4 H4A 0.9800 . . no
C4 H4B 0.9800 . . no
C4 H4C 0.9800 . . no
C4_1 H4A_1 0.9800 . . no
C4_1 H4B_1 0.9800 . . no
C4_1 H4C_1 0.9800 . . no
C5 H5A 0.9800 . . no
C5 H5B 0.9800 . . no
C5 H5C 0.9800 . . no
C5_1 H5A_1 0.9800 . . no
C5_1 H5B_1 0.9800 . . no
C5_1 H5C_1 0.9800 . . no
C6 H6AB 0.9900 . . no
C6 H6A 0.9900 . . no
C6A H6AA 0.9900 . . no
C6A H6AC 0.9900 . . no
C7 H7AC 0.9900 . . no
C7 H7A 0.9900 . . no
C7A H7AA 0.9900 . . no
C7A H7AB 0.9900 . . no
C8 H8A 0.9800 . . no
C8 H8B 0.9800 . . no
C8 H8C 0.9800 . . no
C3_2 H3C_2 0.9800 . . no
C3_2 H3B_2 0.9800 . . no
C3_2 H3A_2 0.9800 . . no
C9 H9B 0.9800 . . no
C9 H9C 0.9800 . . no
C9 H9A 0.9800 . . no
C4_2 H4A_2 0.9800 . . no
C4_2 H4B_2 0.9800 . . no
C4_2 H4C_2 0.9800 . . no
C5_2 H5A_2 0.9800 . . no
C5_2 H5B_2 0.9800 . . no
C5_2 H5C_2 0.9800 . . no
C3_3 H3B_3 0.9800 . . no
C3_3 H3C_3 0.9800 . . no
C3_3 H3A_3 0.9800 . . no
C4_3 H4C_3 0.9800 . . no
C4_3 H4A_3 0.9800 . . no
C4_3 H4B_3 0.9800 . . no
C5_3 H5B_3 0.9800 . . no
C5_3 H5C_3 0.9800 . . no
C5_3 H5A_3 0.9800 . . no
C2_4 H2A_4 0.9800 . . no
C2_4 H2B_4 0.9800 . . no
C2_4 H2C_4 0.9800 . . no
C3_4 H3A_4 0.9800 . . no
C3_4 H3B_4 0.9800 . . no
C3_4 H3C_4 0.9800 . . no
C4_4 H4B_4 0.9800 . . no
C4_4 H4C_4 0.9800 . . no
C4_4 H4A_4 0.9800 . . no
C2_5 H2A_5 0.9800 . . no
C2_5 H2B_5 0.9800 . . no
C2_5 H2C_5 0.9800 . . no
C3_5 H3A_5 0.9800 . . no
C3_5 H3B_5 0.9800 . . no
C3_5 H3C_5 0.9800 . . no
C4_5 H4A_5 0.9800 . . no
C4_5 H4B_5 0.9800 . . no
C4_5 H4C_5 0.9800 . . no

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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Ni1 O2 89.65(6) . . . yes
O1 Ni1 O3 87.88(6) . . . yes
O1 Ni1 O4 93.47(6) . . . yes
O1 Ni1 N1 90.50(7) . . . yes
O1 Ni1 N2 174.65(7) . . . yes
O2 Ni1 O3 175.06(6) . . . yes
O2 Ni1 O4 86.70(6) . . . yes
O2 Ni1 N1 92.41(7) . . . yes
O2 Ni1 N2 90.50(7) . . . yes
O3 Ni1 O4 89.18(6) . . . yes
O3 Ni1 N1 91.89(7) . . . yes
O3 Ni1 N2 92.36(7) . . . yes
O4 Ni1 N1 175.92(7) . . . yes
O4 Ni1 N2 91.88(7) . . . yes
N1 Ni1 N2 84.15(8) . . . yes
Ni1 O1 C1_1 126.31(12) . . . yes
Ni1 O2 C1_2 123.67(12) . . . yes
Ni1 O3 C1_3 124.38(12) . . . yes
Ni1 O4 C3 126.51(13) . . . yes
Ni1 N1 C4 112.30(17) . . . yes
Ni1 N1 C5 112.10(16) . . . yes
Ni1 N1 C6 105.1(2) . . . yes
Ni1 N1 C6A 100.3(3) . . . yes
C4 N1 C5 107.7(2) . . . yes
C4 N1 C6 102.3(3) . . . yes
C4 N1 C6A 129.4(4) . . . yes
C5 N1 C6 117.2(3) . . . yes
C5 N1 C6A 93.5(4) . . . yes
Ni1 N2 C7 102.7(2) . . . yes
Ni1 N2 C8 112.07(16) . . . yes
Ni1 N2 C9 112.84(16) . . . yes
Ni1 N2 C7A 105.6(4) . . . yes
C7 N2 C8 116.4(3) . . . yes
C7 N2 C9 103.2(2) . . . yes
C8 N2 C9 109.4(2) . . . yes
C7A N2 C8 89.8(4) . . . yes
C7A N2 C9 124.9(5) . . . yes
C1_1 C1 C1_2 125.56(18) . . . no
O1 C1_1 C1 125.01(17) . . . yes
O1 C1_1 C2_1 112.16(16) . . . yes
C1 C1_1 C2_1 122.83(18) . . . no
C3 C2 C1_3 125.51(19) . . . no
C1_1 C2_1 C3_1 112.60(18) . . . no
C1_1 C2_1 C4_1 108.93(19) . . . no
C1_1 C2_1 C5_1 108.06(18) . . . no
C3_1 C2_1 C4_1 110.7(2) . . . no
C3_1 C2_1 C5_1 108.1(2) . . . no
C4_1 C2_1 C5_1 108.3(2) . . . no
O4 C3 C2 124.75(19) . . . yes
O4 C3 C1_4 114.9(3) . . . yes
O4 C3 C1_5 112.5(5) . . . yes
C2 C3 C1_4 120.0(3) . . . no
C2 C3 C1_5 121.6(5) . . . no
N1 C6 C7 109.9(3) . . . yes
O2 C1_2 C1 125.23(17) . . . yes
O2 C1_2 C2_2 113.04(15) . . . yes
C1 C1_2 C2_2 121.71(16) . . . no
N1 C6A C7A 108.8(8) . . . yes
N2 C7 C6 111.7(3) . . . yes
C1_2 C2_2 C4_2 112.55(16) . . . no
C1_2 C2_2 C5_2 108.74(15) . . . no
C1_2 C2_2 C3_2 107.88(15) . . . no
C3_2 C2_2 C5_2 108.92(17) . . . no
C4_2 C2_2 C5_2 109.24(16) . . . no
C3_2 C2_2 C4_2 109.45(16) . . . no
N2 C7A C6A 108.7(7) . . . yes
C2 C1_3 C2_3 121.63(17) . . . no
O3 C1_3 C2_3 112.73(16) . . . yes
O3 C1_3 C2 125.64(17) . . . yes
C1_3 C2_3 C4_3 108.59(17) . . . no
C1_3 C2_3 C3_3 112.66(16) . . . no
C3_3 C2_3 C5_3 108.70(17) . . . no
C1_3 C2_3 C5_3 108.31(17) . . . no
C3_3 C2_3 C4_3 108.66(18) . . . no
C4_3 C2_3 C5_3 109.91(19) . . . no
C3 C1_4 C3_4 107.5(5) . . . no
C3 C1_4 C4_4 105.8(5) . . . no
C2_4 C1_4 C4_4 109.2(7) . . . no
C3_4 C1_4 C4_4 109.8(7) . . . no
C2_4 C1_4 C3_4 108.9(7) . . . no
C3 C1_4 C2_4 115.6(7) . . . no
C3 C1_5 C2_5 111.4(11) . . . no
C3 C1_5 C3_5 110.6(12) . . . no
C3 C1_5 C4_5 107.0(10) . . . no
C2_5 C1_5 C3_5 108.8(12) . . . no
C2_5 C1_5 C4_5 109.5(13) . . . no
C3_5 C1_5 C4_5 109.6(15) . . . no
C1_1 C1 H1 117.00 . . . no
C1_2 C1 H1 117.00 . . . no
C3 C2 H2 117.00 . . . no
C1_3 C2 H2 117.00 . . . no
C2_1 C3_1 H3A_1 109.00 . . . no
C2_1 C3_1 H3B_1 109.00 . . . no
C2_1 C3_1 H3C_1 109.00 . . . no
H3A_1 C3_1 H3B_1 109.00 . . . no
H3A_1 C3_1 H3C_1 109.00 . . . no
H3B_1 C3_1 H3C_1 109.00 . . . no
N1 C4 H4A 110.00 . . . no
N1 C4 H4B 109.00 . . . no
N1 C4 H4C 109.00 . . . no
H4A C4 H4B 109.00 . . . no
H4A C4 H4C 109.00 . . . no
H4B C4 H4C 109.00 . . . no
C2_1 C4_1 H4A_1 109.00 . . . no
C2_1 C4_1 H4B_1 109.00 . . . no
C2_1 C4_1 H4C_1 109.00 . . . no
H4A_1 C4_1 H4B_1 109.00 . . . no
H4A_1 C4_1 H4C_1 109.00 . . . no
H4B_1 C4_1 H4C_1 109.00 . . . no
N1 C5 H5A 109.00 . . . no
N1 C5 H5B 109.00 . . . no
N1 C5 H5C 109.00 . . . no
H5A C5 H5B 110.00 . . . no
H5A C5 H5C 109.00 . . . no
H5B C5 H5C 109.00 . . . no
C2_1 C5_1 H5A_1 110.00 . . . no
C2_1 C5_1 H5B_1 109.00 . . . no
C2_1 C5_1 H5C_1 109.00 . . . no
H5A_1 C5_1 H5B_1 109.00 . . . no
H5A_1 C5_1 H5C_1 109.00 . . . no
H5B_1 C5_1 H5C_1 109.00 . . . no
N1 C6 H6AB 110.00 . . . no
N1 C6 H6A 110.00 . . . no
C7 C6 H6AB 110.00 . . . no
C7 C6 H6A 110.00 . . . no
H6AB C6 H6A 108.00 . . . no
C7A C6A H6AA 110.00 . . . no
N1 C6A H6AA 110.00 . . . no
N1 C6A H6AC 110.00 . . . no
C7A C6A H6AC 110.00 . . . no
H6AA C6A H6AC 108.00 . . . no
N2 C7 H7AC 109.00 . . . no
C6 C7 H7AC 109.00 . . . no
C6 C7 H7A 109.00 . . . no
N2 C7 H7A 109.00 . . . no
H7AC C7 H7A 108.00 . . . no
N2 C7A H7AA 110.00 . . . no
N2 C7A H7AB 110.00 . . . no
C6A C7A H7AA 110.00 . . . no
C6A C7A H7AB 110.00 . . . no
H7AA C7A H7AB 108.00 . . . no
N2 C8 H8A 109.00 . . . no
N2 C8 H8B 109.00 . . . no
N2 C8 H8C 109.00 . . . no
H8A C8 H8B 109.00 . . . no
H8A C8 H8C 109.00 . . . no
H8B C8 H8C 109.00 . . . no
C2_2 C3_2 H3A_2 109.00 . . . no
C2_2 C3_2 H3B_2 109.00 . . . no
C2_2 C3_2 H3C_2 109.00 . . . no
H3A_2 C3_2 H3B_2 109.00 . . . no
H3B_2 C3_2 H3C_2 109.00 . . . no
H3A_2 C3_2 H3C_2 110.00 . . . no
H9A C9 H9B 109.00 . . . no
H9A C9 H9C 109.00 . . . no
N2 C9 H9C 109.00 . . . no
N2 C9 H9B 109.00 . . . no
N2 C9 H9A 109.00 . . . no
H9B C9 H9C 109.00 . . . no
C2_2 C4_2 H4A_2 109.00 . . . no
C2_2 C4_2 H4B_2 109.00 . . . no
H4A_2 C4_2 H4C_2 109.00 . . . no
H4B_2 C4_2 H4C_2 109.00 . . . no
C2_2 C4_2 H4C_2 110.00 . . . no
H4A_2 C4_2 H4B_2 109.00 . . . no
C2_2 C5_2 H5C_2 109.00 . . . no
C2_2 C5_2 H5A_2 109.00 . . . no
C2_2 C5_2 H5B_2 109.00 . . . no
H5B_2 C5_2 H5C_2 110.00 . . . no
H5A_2 C5_2 H5B_2 109.00 . . . no
H5A_2 C5_2 H5C_2 109.00 . . . no
C2_3 C3_3 H3B_3 109.00 . . . no
H3A_3 C3_3 H3C_3 109.00 . . . no
C2_3 C3_3 H3C_3 109.00 . . . no
H3A_3 C3_3 H3B_3 109.00 . . . no
C2_3 C3_3 H3A_3 110.00 . . . no
H3B_3 C3_3 H3C_3 109.00 . . . no
C2_3 C4_3 H4B_3 109.00 . . . no
C2_3 C4_3 H4C_3 109.00 . . . no
C2_3 C4_3 H4A_3 109.00 . . . no
H4A_3 C4_3 H4C_3 109.00 . . . no
H4B_3 C4_3 H4C_3 109.00 . . . no
H4A_3 C4_3 H4B_3 109.00 . . . no
H5A_3 C5_3 H5B_3 109.00 . . . no
H5A_3 C5_3 H5C_3 109.00 . . . no
H5B_3 C5_3 H5C_3 109.00 . . . no
C2_3 C5_3 H5A_3 109.00 . . . no
C2_3 C5_3 H5B_3 109.00 . . . no
C2_3 C5_3 H5C_3 110.00 . . . no
C1_4 C2_4 H2A_4 109.00 . . . no
C1_4 C2_4 H2B_4 109.00 . . . no
C1_4 C2_4 H2C_4 110.00 . . . no
H2B_4 C2_4 H2C_4 109.00 . . . no
H2A_4 C2_4 H2B_4 109.00 . . . no
H2A_4 C2_4 H2C_4 109.00 . . . no
C1_4 C3_4 H3A_4 109.00 . . . no
H3A_4 C3_4 H3B_4 109.00 . . . no
C1_4 C3_4 H3B_4 110.00 . . . no
C1_4 C3_4 H3C_4 109.00 . . . no
H3B_4 C3_4 H3C_4 109.00 . . . no
H3A_4 C3_4 H3C_4 109.00 . . . no
C1_4 C4_4 H4C_4 109.00 . . . no
C1_4 C4_4 H4B_4 109.00 . . . no
H4B_4 C4_4 H4C_4 109.00 . . . no
H4A_4 C4_4 H4B_4 110.00 . . . no
H4A_4 C4_4 H4C_4 110.00 . . . no
C1_4 C4_4 H4A_4 110.00 . . . no
C1_5 C2_5 H2A_5 109.00 . . . no
C1_5 C2_5 H2B_5 109.00 . . . no
C1_5 C2_5 H2C_5 109.00 . . . no
H2A_5 C2_5 H2B_5 109.00 . . . no
H2A_5 C2_5 H2C_5 109.00 . . . no
H2B_5 C2_5 H2C_5 110.00 . . . no
C1_5 C3_5 H3A_5 109.00 . . . no
C1_5 C3_5 H3B_5 109.00 . . . no
C1_5 C3_5 H3C_5 110.00 . . . no
H3A_5 C3_5 H3B_5 109.00 . . . no
H3A_5 C3_5 H3C_5 110.00 . . . no
H3B_5 C3_5 H3C_5 110.00 . . . no
C1_5 C4_5 H4A_5 109.00 . . . no
C1_5 C4_5 H4B_5 109.00 . . . no
C1_5 C4_5 H4C_5 109.00 . . . no
H4A_5 C4_5 H4B_5 109.00 . . . no
H4A_5 C4_5 H4C_5 109.00 . . . no
H4B_5 C4_5 H4C_5 110.00 . . . no

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
O2 Ni1 O1 C1_1 -17.97(16) . . . . no
O3 Ni1 O1 C1_1 157.75(16) . . . . no
O4 Ni1 O1 C1_1 68.70(16) . . . . no
N1 Ni1 O1 C1_1 -110.37(16) . . . . no
O1 Ni1 O2 C1_2 22.84(14) . . . . no
O4 Ni1 O2 C1_2 -70.66(14) . . . . no
N1 Ni1 O2 C1_2 113.33(14) . . . . no
N2 Ni1 O2 C1_2 -162.51(14) . . . . no
O1 Ni1 O3 C1_3 -73.27(15) . . . . no
O4 Ni1 O3 C1_3 20.24(15) . . . . no
N1 Ni1 O3 C1_3 -163.70(15) . . . . no
N2 Ni1 O3 C1_3 112.08(15) . . . . no
O1 Ni1 O4 C3 68.47(16) . . . . no
O2 Ni1 O4 C3 157.92(16) . . . . no
O3 Ni1 O4 C3 -19.35(16) . . . . no
N2 Ni1 O4 C3 -111.69(16) . . . . no
O1 Ni1 N1 C4 -56.43(18) . . . . no
O1 Ni1 N1 C5 64.92(18) . . . . no
O1 Ni1 N1 C6 -166.8(2) . . . . no
O2 Ni1 N1 C4 -146.10(18) . . . . no
O2 Ni1 N1 C5 -24.76(19) . . . . no
O2 Ni1 N1 C6 103.5(2) . . . . no
O3 Ni1 N1 C4 31.46(18) . . . . no
O3 Ni1 N1 C5 152.81(18) . . . . no
O3 Ni1 N1 C6 -78.9(2) . . . . no
N2 Ni1 N1 C4 123.64(19) . . . . no
N2 Ni1 N1 C5 -115.01(19) . . . . no
N2 Ni1 N1 C6 13.2(2) . . . . no
O2 Ni1 N2 C7 -77.15(18) . . . . no
O2 Ni1 N2 C8 157.3(2) . . . . no
O2 Ni1 N2 C9 33.24(18) . . . . no
O3 Ni1 N2 C7 106.88(18) . . . . no
O3 Ni1 N2 C8 -18.7(2) . . . . no
O3 Ni1 N2 C9 -142.73(18) . . . . no
O4 Ni1 N2 C7 -163.87(18) . . . . no
O4 Ni1 N2 C8 70.5(2) . . . . no
O4 Ni1 N2 C9 -53.47(18) . . . . no
N1 Ni1 N2 C7 15.22(18) . . . . no
N1 Ni1 N2 C8 -110.4(2) . . . . no
N1 Ni1 N2 C9 125.61(19) . . . . no
Ni1 O1 C1_1 C1 8.3(3) . . . . no
Ni1 O1 C1_1 C2_1 -171.62(12) . . . . no
Ni1 O2 C1_2 C2_2 159.17(11) . . . . no
Ni1 O2 C1_2 C1 -19.0(2) . . . . no
Ni1 O3 C1_3 C2 -14.6(3) . . . . no
Ni1 O3 C1_3 C2_3 166.44(12) . . . . no
Ni1 O4 C3 C1_4 -161.3(3) . . . . no
Ni1 O4 C3 C2 12.0(3) . . . . no
Ni1 N1 C6 C7 -41.1(4) . . . . no
C4 N1 C6 C7 -158.5(4) . . . . no
C5 N1 C6 C7 84.0(4) . . . . no
C9 N2 C7 C6 -161.0(4) . . . . no
C8 N2 C7 C6 79.3(4) . . . . no
Ni1 N2 C7 C6 -43.5(4) . . . . no
C1_2 C1 C1_1 O1 4.9(3) . . . . no
C1_1 C1 C1_2 O2 1.4(3) . . . . no
C1_2 C1 C1_1 C2_1 -175.24(19) . . . . no
C1_1 C1 C1_2 C2_2 -176.60(18) . . . . no
C1 C1_1 C2_1 C5_1 130.1(2) . . . . no
C1 C1_1 C2_1 C3_1 10.7(3) . . . . no
O1 C1_1 C2_1 C4_1 67.5(2) . . . . no
O1 C1_1 C2_1 C3_1 -169.36(19) . . . . no
O1 C1_1 C2_1 C5_1 -50.0(2) . . . . no
C1 C1_1 C2_1 C4_1 -112.5(2) . . . . no
C1_3 C2 C3 O4 2.5(3) . . . . no
C3 C2 C1_3 C2_3 178.03(19) . . . . no
C3 C2 C1_3 O3 -0.9(3) . . . . no
C1_3 C2 C3 C1_4 175.6(3) . . . . no
C2 C3 C1_4 C3_4 -102.4(6) . . . . no
O4 C3 C1_4 C4_4 -45.9(6) . . . . no
O4 C3 C1_4 C3_4 71.4(6) . . . . no
C2 C3 C1_4 C4_4 140.4(5) . . . . no
O4 C3 C1_4 C2_4 -166.9(5) . . . . no
C2 C3 C1_4 C2_4 19.4(7) . . . . no
N1 C6 C7 N2 60.3(5) . . . . no
C1 C1_2 C2_2 C4_2 -9.7(2) . . . . no
C1 C1_2 C2_2 C5_2 -130.91(19) . . . . no
O2 C1_2 C2_2 C3_2 -67.12(19) . . . . no
O2 C1_2 C2_2 C4_2 172.04(16) . . . . no
O2 C1_2 C2_2 C5_2 50.9(2) . . . . no
C1 C1_2 C2_2 C3_2 111.1(2) . . . . no
O3 C1_3 C2_3 C3_3 -179.50(17) . . . . no
O3 C1_3 C2_3 C4_3 60.1(2) . . . . no
O3 C1_3 C2_3 C5_3 -59.2(2) . . . . no
C2 C1_3 C2_3 C3_3 1.5(3) . . . . no
C2 C1_3 C2_3 C4_3 -119.0(2) . . . . no
C2 C1_3 C2_3 C5_3 121.7(2) . . . . no

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
_geom_hbond_publ_flag
#
#D   H   A   D - H  H...A   D...A    D - H...A  symm(A)
#
C4 H4C O3 0.9800 2.4500 3.007(4) 116.00 . yes
C5 H5B O2 0.9800 2.4700 2.965(3) 111.00 . yes
C8 H8B O3 0.9800 2.3700 2.910(3) 114.00 . yes
C9 H9C O2 0.9800 2.4500 2.971(3) 113.00 . yes
C4_4 H4A_4 O4 0.9800 2.3800 2.742(9) 101.00 . yes

# Loop Mechanism for Extra Tables(s)

#loop_
#_publ_manuscript_incl_extra_item
#'_geom_extra_tableA_col_1'
#'_geom_extra_tableA_col_2'
#'_geom_extra_tableA_col_3'
#'_geom_extra_table_head_A'
#'_geom_table_footnote_A'
#'_geom_extra_tableB_col_1'
#'_geom_extra_tableB_col_2'
#'_geom_extra_tableB_col_3'
#'_geom_extra_table_head_B'
#'_geom_table_footnote_B'


#
#loop_
#_geom_extra_tableA_col_1
#_geom_extra_tableA_col_2
#_geom_extra_tableA_col_3
# ? ? ?


#
#loop_
#_geom_extra_tableB_col_1
#_geom_extra_tableB_col_2
#_geom_extra_tableB_col_3
# ? ? ?


#
#_geom_table_footnote_A
#;
# ?
#;


#
#_geom_table_footnote_B
#;
# ?
#;


#
#_geom_table_footnote_A
#;
# ?
#;


#
#_geom_table_footnote_B
#;
# ?
#;

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mo_barda6_0m
_database_code_depnum_ccdc_archive 'CCDC 2245881'
loop_
_audit_author_name
_audit_author_address
'Alexandra A. Heidecker'
;Technical University of Munich
Germany
;
_audit_update_record             
;
2023-03-02 deposited with the CCDC.	2023-05-24 downloaded from the CCDC.
;

#===============================================================================

# 5. CHEMICAL DATA

_chemical_name_systematic        
;
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C16 H24 F6 N2 Ni O4'
# Ex: 'C12 H16 N2 O6, H2 O' and '(Cd 2+)3, (C6 N6 Cr 3-)2, 2(H2 O)'
_chemical_formula_structural     ?
_chemical_formula_sum            'C16 H24 F6 N2 Ni O4'
_chemical_formula_iupac          ?
_chemical_formula_weight         481.06
_chemical_compound_source        'see text'

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'
F F 0.0171 0.0103 ' 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'

#===============================================================================

# 6. CRYSTAL DATA

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_Int_Tables_number      14

loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 x,1/2-y,1/2+z

_cell_length_a                   8.1172(5)
_cell_length_b                   20.0104(11)
_cell_length_c                   12.6925(8)
_cell_angle_alpha                90
_cell_angle_beta                 91.113(2)
_cell_angle_gamma                90
_cell_volume                     2061.2(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    100
_cell_measurement_reflns_used    9557
_cell_measurement_theta_min      2.5096
_cell_measurement_theta_max      28.2814
_cell_special_details            
;
;

_exptl_crystal_description       fragment
_exptl_crystal_colour            'light blue'

_exptl_crystal_size_max          0.461
_exptl_crystal_size_mid          0.279
_exptl_crystal_size_min          0.194
_exptl_crystal_size_rad          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.550
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_F_000             992
_exptl_absorpt_coefficient_mu    1.018
_exptl_crystal_density_meas_temp ?

# Permitted for _exptl_absorpt_correction_type :
# analytical     'analytical from crystal shape'
#                Example: de Meulenaer&Tompa: ABST
# cylinder       'cylindrical'
# gaussian       'Gaussian from crystal shape'
#                Example: PLATON/ABSG
# integration    'integration from crystal shape'
# multi-scan     'symmetry-related measurements'
#                Example: SADABS, MULABS
# none           'no absorption corr. applied'
# numerical      'numerical from crystal shape'
# psi-scan       'psi-scan corrections'
#                Example: PLATON/ABSP
# refdelf        'refined from delta-F'
#                Example: SHELXA,
# sphere         'spherical'
#                Example: PLATON/ABSS
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2016/2, Bruker, 2016'
_exptl_absorpt_correction_T_min  0.6873
_exptl_absorpt_correction_T_max  0.7457

#===============================================================================

# 7. EXPERIMENTAL DATA

_exptl_special_details           
;
Diffractometer operator             Alexandra Heidecker
scanspeed                           3 s per frame
dx                                  40 mm
3970 frames measured in 14 data sets
phi-scans with delta_phi         = 0.5
omega-scans with delta_omega     = 0.5
shutterless mode
;
_diffrn_ambient_temperature      100
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'IMS microsource'
_diffrn_radiation_monochromator  'Helios optic'

_diffrn_measurement_device       ' κ-geometry diffractometer '
_diffrn_measurement_device_type  ' Bruker D8 Venture '
_diffrn_measurement_method       ' phi- and omega-rotation '
_diffrn_detector                 ' Bruker Photon II CPAD '
_diffrn_detector_area_resol_mean 7.5

# number of measured reflections (redundant set)
_diffrn_reflns_number            136697
_diffrn_reflns_av_R_equivalents  0.0503
_diffrn_reflns_av_unetI/netI     0.0137
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.90
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_full        25.24
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_reduction_process 
;
;

# number of unique reflections
_reflns_number_total             4736
# number of observed reflections (> n sig(I))
_reflns_number_gt                4595
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       'APEX 4 Control Software (Bruker, 2021)'
_computing_cell_refinement       'SAINT (Bruker, 2019)'
_computing_data_reduction        'SAINT (Bruker, 2019)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  
'SHELXL (Sheldrick, 2018), SHELXLE (Huebschle, 2011)'
_computing_molecular_graphics    'PLATON (Spek, 2011)'
_computing_publication_material  'PLATON (Spek, 2011), enCIFer (Allen, 2004)'

#===============================================================================

# 8. REFINEMENT DATA

_refine_special_details          
;
 Refinement on F² for ALL reflections except those
 flagged by the user for potential systematic errors.
 Weighted R-factors wR and all goodnesses of fit S
 are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The
 observed criterion of F² > 2sigma(F²) is used only
 for calculating -R-factor-obs etc. and is not
 relevant to the choice of reflections for refinement.
 R-factors based on F² are statistically about twice
 as large as those based on F, and R-factors based on
 ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'W=1/[Σ²(FO²)+(0.0183P)²+2.1039P] WHERE P=(FO²+2FC²)/3'
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom


# Permitted for _refine_ls_hydrogen_treatment :
# refall            - refined all H-atom parameters
# refxyz            - refined H-atom coordinates only
# refU              - refined H-atom U only
# noref             - no refinement of H-atom parameters
# constr            - H-atom parameters constrained
# hetero            - H-atom parameters constrained for H on C,
#                     all H-atom parameters refined for H on
#                     heteroatoms
# heteroxyz         - H-atom parameters constrained for H on C,
#                     refined H-atom coordinates only for H
#                     on heteroatoms
# heteroU           - H-atom parameters constrained for H on C,
#                     refined H-atom U's only for H on
#                     heteroatoms
# heteronoref       - H-atom parameters constrained for H on C,
#                     no refinement of H-atom parameters for
#                     H on heteroatoms
# hetero-mixed      - H-atom parameters constrained for H on C
#                     and some heteroatoms, all H-atom
#                     parameters refined for H on remaining
#                     heteroatoms.
# heteroxyz-mixed   - H-atom parameters constrained for H on C
#                     and some heteroatoms, refined H-atom
#                     coordinates only for H on remaining
#                     heteroatoms.
# heteroU-mixed     - H-atom parameters constrained for H on C
#                     and some heteroatoms, refined H-atom
#                     U's only for H on remaining heteroatoms
# heteronoref-mixed - H-atom parameters constrained for H on C
#                     and some heteroatoms, no refinement of
#                     H-atom parameters for H on remaining
#                     heteroatoms
# mixed   - some constrained, some independent
# undef   - H-atom parameters not defined
_refine_ls_hydrogen_treatment    constr

_refine_ls_extinction_method     none
_refine_ls_abs_structure_details ?
_refine_ls_abs_structure_Flack   .
_refine_ls_number_reflns         4736
_refine_ls_number_parameters     326
_refine_ls_number_restraints     181
_refine_ls_number_constraints    ?
_refine_ls_R_factor_all          0.0304
_refine_ls_R_factor_gt           0.0296
_refine_ls_wR_factor_ref         0.0705
_refine_ls_wR_factor_gt          0.0701
_refine_ls_goodness_of_fit_ref   1.168
_refine_ls_restrained_S_all      1.392
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.493
_refine_diff_density_min         -0.591
_refine_diff_density_rms         0.060

#===============================================================================

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_thermal_displace_type
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni Uani 0.31300(3) 0.40628(2) 0.29008(2) 1.000 0.0149(1) d . . .
F1 F Uani -0.06131(17) 0.20680(6) 0.42893(11) 1.000 0.0423(4) d . . .
F1A F Uani 0.5831(4) 0.60786(15) 0.2817(4) 0.478(6) 0.0551(12) d DUP B 1
F1B F Uani -0.1205(10) 0.4491(4) 0.0698(7) 0.137(2) 0.030(3) d P A 3
F2 F Uani -0.06249(16) 0.23046(6) 0.26360(11) 1.000 0.0404(4) d . . .
F2A F Uani 0.3627(5) 0.65291(15) 0.3248(2) 0.478(6) 0.0342(9) d DUP B 1
F2B F Uani -0.0801(11) 0.5541(5) 0.0523(7) 0.137(2) 0.032(3) d P A 3
F3 F Uani 0.14798(15) 0.18352(5) 0.33547(10) 1.000 0.0340(3) d . . .
F3A F Uani 0.4230(7) 0.6541(3) 0.1626(4) 0.478(6) 0.0394(13) d DUP B 1
F3B F Uani -0.1921(10) 0.5164(6) 0.1930(7) 0.137(2) 0.035(3) d P A 3
F4A F Uani 0.3796(7) 0.6594(4) 0.1730(6) 0.385(6) 0.0295(13) d DUP B 2
F5A F Uani 0.5891(4) 0.59991(17) 0.2037(4) 0.385(6) 0.0408(12) d DUP B 2
F6A F Uani 0.4549(8) 0.6383(2) 0.3323(3) 0.385(6) 0.0543(13) d DUP B 2
O1 O Uani 0.20613(15) 0.31542(6) 0.30067(9) 1.000 0.0205(3) d . . .
O2 O Uani 0.21606(15) 0.43155(6) 0.43246(9) 1.000 0.0194(3) d . . .
O3 O Uani 0.10541(15) 0.43857(6) 0.21079(10) 1.000 0.0207(3) d . . .
O4 O Uani 0.40785(14) 0.50018(6) 0.27970(9) 1.000 0.0180(3) d . . .
N1 N Uani 0.54020(18) 0.37520(7) 0.36398(11) 1.000 0.0194(4) d . . .
N2 N Uani 0.42434(19) 0.37212(7) 0.14638(11) 1.000 0.0206(4) d . . .
C1 C Uani 0.6549(2) 0.36768(11) 0.27522(15) 1.000 0.0299(6) d . . .
C2 C Uani 0.5697(3) 0.33310(10) 0.18290(15) 1.000 0.0317(6) d . . .
C3 C Uani 0.4774(2) 0.42815(9) 0.07922(14) 1.000 0.0233(5) d . . .
C4 C Uani 0.3132(3) 0.32929(10) 0.08180(15) 1.000 0.0318(6) d . . .
C5 C Uani 0.5238(2) 0.31143(8) 0.42157(14) 1.000 0.0247(5) d . . .
C6 C Uani 0.6075(2) 0.42535(9) 0.43875(15) 1.000 0.0265(5) d . . .
C7 C Uani 0.1083(2) 0.29846(8) 0.37191(13) 1.000 0.0188(4) d . . .
C8 C Uani 0.0633(2) 0.33225(8) 0.46178(14) 1.000 0.0208(5) d . . .
C9 C Uani 0.1221(2) 0.39737(8) 0.48791(13) 1.000 0.0186(4) d . . .
C10 C Uani 0.0656(2) 0.42751(10) 0.58991(14) 1.000 0.0262(5) d . . .
C11 C Uani 0.0323(2) 0.22963(9) 0.35077(15) 1.000 0.0246(5) d . . .
C12 C Uani 0.0765(2) 0.49616(8) 0.17689(13) 1.000 0.0186(4) d . . .
C13 C Uani -0.0908(2) 0.50765(10) 0.12500(15) 1.000 0.0252(5) d . . .
C14 C Uani 0.1851(2) 0.55155(8) 0.18442(13) 1.000 0.0187(4) d . . .
C15 C Uani 0.3362(2) 0.54910(8) 0.23596(13) 1.000 0.0171(4) d DU . .
C16 C Uani 0.4340(2) 0.61440(9) 0.24318(15) 1.000 0.0272(5) d DU . .
H1AB H Uiso 0.69397 0.41227 0.25297 1.000 0.0360 c RU . .
H1A H Uiso 0.75189 0.34117 0.29854 1.000 0.0360 c RU . .
H2AB H Uiso 0.53431 0.28784 0.20440 1.000 0.0380 c RU . .
H2A H Uiso 0.64780 0.32827 0.12444 1.000 0.0380 c RU . .
H3A H Uiso 0.53284 0.41050 0.01722 1.000 0.0350 c RU . .
H3B H Uiso 0.55362 0.45687 0.11934 1.000 0.0350 c RU . .
H3C H Uiso 0.38086 0.45424 0.05655 1.000 0.0350 c RU . .
H4A H Uiso 0.21492 0.35482 0.06073 1.000 0.0480 c RU . .
H4B H Uiso 0.28042 0.29029 0.12313 1.000 0.0480 c RU . .
H4C H Uiso 0.37062 0.31440 0.01878 1.000 0.0480 c RU . .
H5A H Uiso 0.48176 0.27691 0.37335 1.000 0.0370 c RU . .
H5B H Uiso 0.44704 0.31724 0.47950 1.000 0.0370 c RU . .
H5C H Uiso 0.63180 0.29786 0.45006 1.000 0.0370 c RU . .
H6A H Uiso 0.61966 0.46827 0.40255 1.000 0.0400 c RU . .
H6B H Uiso 0.71526 0.41042 0.46572 1.000 0.0400 c RU . .
H6C H Uiso 0.53206 0.43060 0.49755 1.000 0.0400 c RU . .
H8 H Uiso -0.01035 0.31102 0.50843 1.000 0.0250 c RU . .
H10A H Uiso -0.04109 0.44951 0.57833 1.000 0.0390 c RU . .
H10B H Uiso 0.14676 0.46042 0.61492 1.000 0.0390 c RU . .
H10C H Uiso 0.05443 0.39220 0.64279 1.000 0.0390 c RU . .
H13A H Uiso -0.08440 0.54551 0.07628 0.863(2) 0.0380 c RUP A 4
H13B H Uiso -0.17183 0.51739 0.17915 0.863(2) 0.0380 c RUP A 4
H13C H Uiso -0.12442 0.46747 0.08601 0.863(2) 0.0380 c RUP A 4
H14 H Uiso 0.15203 0.59243 0.15236 1.000 0.0220 c RU . .
H16A H Uiso 0.40678 0.63780 0.30840 0.137(2) 0.0410 c RUP A 3
H16B H Uiso 0.40560 0.64275 0.18254 0.137(2) 0.0410 c RUP A 3
H16C H Uiso 0.55222 0.60446 0.24323 0.137(2) 0.0410 c RUP A 3


#===============================================================================

# 10. MOLECULAR GEOMETRY

_geom_special_details            
;
 Bond distances, angles etc. have been calculated using the
 rounded fractional coordinates. All su's are estimated
 from the variances of the (full) variance-covariance matrix.
 The cell esds are taken into account in the estimation of
 distances, angles and torsion angles
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 O1 2.0201(13) . . yes
Ni1 O2 2.0484(12) . . yes
Ni1 O3 2.0503(13) . . yes
Ni1 O4 2.0358(13) . . yes
Ni1 N1 2.1449(15) . . yes
Ni1 N2 2.1621(15) . . yes
F1 C11 1.342(2) . . yes
F1A C16 1.303(4) . . yes
F1B C13 1.384(8) . . yes
F2 C11 1.335(2) . . yes
F2A C16 1.423(4) . . yes
F2B C13 1.314(10) . . yes
F3 C11 1.333(2) . . yes
F3A C16 1.297(6) . . yes
F3B C13 1.216(9) . . yes
F4A C16 1.336(8) . . yes
F5A C16 1.395(4) . . yes
F6A C16 1.237(4) . . yes
O1 C7 1.262(2) . . yes
O2 C9 1.251(2) . . yes
O3 C12 1.251(2) . . yes
O4 C15 1.262(2) . . yes
N1 C1 1.483(2) . . yes
N1 C5 1.478(2) . . yes
N1 C6 1.479(2) . . yes
N2 C2 1.482(3) . . yes
N2 C3 1.478(2) . . yes
N2 C4 1.480(3) . . yes
C1 C2 1.516(3) . . no
C7 C8 1.381(2) . . no
C7 C11 1.531(2) . . no
C8 C9 1.425(2) . . no
C9 C10 1.508(2) . . no
C12 C13 1.515(2) . . no
C12 C14 1.418(2) . . no
C14 C15 1.380(2) . . no
C15 C16 1.531(2) . . no
C1 H1AB 0.9900 . . no
C1 H1A 0.9900 . . no
C2 H2AB 0.9900 . . no
C2 H2A 0.9900 . . no
C3 H3A 0.9800 . . no
C3 H3B 0.9800 . . no
C3 H3C 0.9800 . . no
C4 H4A 0.9800 . . no
C4 H4B 0.9800 . . no
C4 H4C 0.9800 . . no
C5 H5A 0.9800 . . no
C5 H5B 0.9800 . . no
C5 H5C 0.9800 . . no
C6 H6A 0.9800 . . no
C6 H6B 0.9800 . . no
C6 H6C 0.9800 . . no
C8 H8 0.9500 . . no
C10 H10A 0.9800 . . no
C10 H10B 0.9800 . . no
C10 H10C 0.9800 . . no
C13 H13A 0.9800 . . no
C13 H13B 0.9800 . . no
C13 H13C 0.9800 . . no
C14 H14 0.9500 . . no
C16 H16A 0.9800 . . no
C16 H16B 0.9800 . . no
C16 H16C 0.9800 . . no

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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Ni1 O2 89.47(5) . . . yes
O1 Ni1 O3 88.08(5) . . . yes
O1 Ni1 O4 176.78(5) . . . yes
O1 Ni1 N1 94.40(5) . . . yes
O1 Ni1 N2 87.63(5) . . . yes
O2 Ni1 O3 91.67(5) . . . yes
O2 Ni1 O4 88.94(5) . . . yes
O2 Ni1 N1 91.58(5) . . . yes
O2 Ni1 N2 175.07(5) . . . yes
O3 Ni1 O4 89.18(5) . . . yes
O3 Ni1 N1 175.94(5) . . . yes
O3 Ni1 N2 92.21(5) . . . yes
O4 Ni1 N1 88.45(5) . . . yes
O4 Ni1 N2 94.15(5) . . . yes
N1 Ni1 N2 84.68(6) . . . yes
Ni1 O1 C7 124.54(11) . . . yes
Ni1 O2 C9 127.60(11) . . . yes
Ni1 O3 C12 127.31(11) . . . yes
Ni1 O4 C15 124.95(11) . . . yes
Ni1 N1 C1 104.14(10) . . . yes
Ni1 N1 C5 112.44(10) . . . yes
Ni1 N1 C6 112.81(10) . . . yes
C1 N1 C5 110.61(14) . . . yes
C1 N1 C6 109.08(14) . . . yes
C5 N1 C6 107.72(13) . . . yes
Ni1 N2 C2 104.25(10) . . . yes
Ni1 N2 C3 112.21(10) . . . yes
Ni1 N2 C4 112.95(12) . . . yes
C2 N2 C3 109.94(14) . . . yes
C2 N2 C4 109.95(15) . . . yes
C3 N2 C4 107.53(13) . . . yes
N1 C1 C2 110.47(15) . . . yes
N2 C2 C1 110.47(16) . . . yes
O1 C7 C8 129.83(15) . . . yes
O1 C7 C11 111.94(14) . . . yes
C8 C7 C11 118.23(15) . . . no
C7 C8 C9 123.18(15) . . . no
O2 C9 C8 125.04(15) . . . yes
O2 C9 C10 117.60(15) . . . yes
C8 C9 C10 117.37(15) . . . no
F1 C11 F2 106.94(14) . . . yes
F1 C11 F3 106.42(15) . . . yes
F1 C11 C7 114.14(15) . . . yes
F2 C11 F3 106.50(15) . . . yes
F2 C11 C7 110.97(15) . . . yes
F3 C11 C7 111.45(13) . . . yes
O3 C12 C13 116.74(15) . . . yes
O3 C12 C14 125.78(15) . . . yes
C13 C12 C14 117.47(15) . . . no
F1B C13 F2B 104.9(6) . . . yes
F1B C13 F3B 111.6(6) . . . yes
F1B C13 C12 103.7(4) . . . yes
F2B C13 F3B 116.8(7) . . . yes
F2B C13 C12 110.0(4) . . . yes
F3B C13 C12 109.0(4) . . . yes
C12 C14 C15 123.36(15) . . . no
O4 C15 C14 129.35(15) . . . yes
O4 C15 C16 113.69(14) . . . yes
C14 C15 C16 116.95(14) . . . no
F1A C16 F2A 99.7(3) . . . yes
F1A C16 F3A 114.0(3) . . . yes
F1A C16 C15 114.43(19) . . . yes
F2A C16 F3A 102.7(3) . . . yes
F2A C16 C15 106.74(19) . . . yes
F3A C16 C15 116.6(3) . . . yes
F4A C16 F5A 100.9(3) . . . yes
F4A C16 F6A 112.8(4) . . . yes
F4A C16 C15 111.8(3) . . . yes
F5A C16 F6A 107.5(4) . . . yes
F5A C16 C15 105.77(19) . . . yes
F6A C16 C15 116.5(3) . . . yes
N1 C1 H1AB 110.00 . . . no
N1 C1 H1A 110.00 . . . no
C2 C1 H1AB 110.00 . . . no
C2 C1 H1A 110.00 . . . no
H1AB C1 H1A 108.00 . . . no
N2 C2 H2AB 110.00 . . . no
N2 C2 H2A 110.00 . . . no
C1 C2 H2AB 110.00 . . . no
C1 C2 H2A 110.00 . . . no
H2AB C2 H2A 108.00 . . . no
N2 C3 H3A 109.00 . . . no
N2 C3 H3B 109.00 . . . no
N2 C3 H3C 109.00 . . . no
H3A C3 H3B 109.00 . . . no
H3A C3 H3C 109.00 . . . no
H3B C3 H3C 109.00 . . . no
N2 C4 H4A 109.00 . . . no
N2 C4 H4B 109.00 . . . no
N2 C4 H4C 109.00 . . . no
H4A C4 H4B 109.00 . . . no
H4A C4 H4C 109.00 . . . no
H4B C4 H4C 109.00 . . . no
N1 C5 H5A 109.00 . . . no
N1 C5 H5B 109.00 . . . no
N1 C5 H5C 109.00 . . . no
H5A C5 H5B 109.00 . . . no
H5A C5 H5C 109.00 . . . no
H5B C5 H5C 109.00 . . . no
N1 C6 H6A 109.00 . . . no
N1 C6 H6B 109.00 . . . no
N1 C6 H6C 109.00 . . . no
H6A C6 H6B 109.00 . . . no
H6A C6 H6C 109.00 . . . no
H6B C6 H6C 109.00 . . . no
C7 C8 H8 118.00 . . . no
C9 C8 H8 118.00 . . . no
C9 C10 H10A 109.00 . . . no
C9 C10 H10B 109.00 . . . no
C9 C10 H10C 109.00 . . . no
H10A C10 H10B 109.00 . . . no
H10A C10 H10C 109.00 . . . no
H10B C10 H10C 109.00 . . . no
C12 C13 H13A 109.00 . . . no
C12 C13 H13B 109.00 . . . no
C12 C13 H13C 109.00 . . . no
H13A C13 H13B 109.00 . . . no
H13A C13 H13C 109.00 . . . no
H13B C13 H13C 109.00 . . . no
C12 C14 H14 118.00 . . . no
C15 C14 H14 118.00 . . . no
C15 C16 H16A 109.00 . . . no
C15 C16 H16B 109.00 . . . no
C15 C16 H16C 109.00 . . . no
H16A C16 H16B 109.00 . . . no
H16A C16 H16C 109.00 . . . no
H16B C16 H16C 109.00 . . . no

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
O2 Ni1 O1 C7 6.37(13) . . . . no
O3 Ni1 O1 C7 -85.32(13) . . . . no
N1 Ni1 O1 C7 97.91(13) . . . . no
N2 Ni1 O1 C7 -177.62(13) . . . . no
O1 Ni1 O2 C9 -3.39(14) . . . . no
O3 Ni1 O2 C9 84.67(14) . . . . no
O4 Ni1 O2 C9 173.82(14) . . . . no
N1 Ni1 O2 C9 -97.77(14) . . . . no
O1 Ni1 O3 C12 178.38(14) . . . . no
O2 Ni1 O3 C12 88.97(14) . . . . no
O4 Ni1 O3 C12 0.05(15) . . . . no
N2 Ni1 O3 C12 -94.07(14) . . . . no
O2 Ni1 O4 C15 -91.79(13) . . . . no
O3 Ni1 O4 C15 -0.10(13) . . . . no
N1 Ni1 O4 C15 176.60(13) . . . . no
N2 Ni1 O4 C15 92.05(13) . . . . no
O1 Ni1 N1 C1 102.99(11) . . . . no
O1 Ni1 N1 C5 -16.81(11) . . . . no
O1 Ni1 N1 C6 -138.87(11) . . . . no
O2 Ni1 N1 C1 -167.43(11) . . . . no
O2 Ni1 N1 C5 72.78(11) . . . . no
O2 Ni1 N1 C6 -49.29(11) . . . . no
O4 Ni1 N1 C1 -78.54(11) . . . . no
O4 Ni1 N1 C5 161.67(11) . . . . no
O4 Ni1 N1 C6 39.61(11) . . . . no
N2 Ni1 N1 C1 15.78(11) . . . . no
N2 Ni1 N1 C5 -104.01(11) . . . . no
N2 Ni1 N1 C6 133.93(12) . . . . no
O1 Ni1 N2 C2 -81.42(11) . . . . no
O1 Ni1 N2 C3 159.65(11) . . . . no
O1 Ni1 N2 C4 37.91(12) . . . . no
O3 Ni1 N2 C2 -169.40(11) . . . . no
O3 Ni1 N2 C3 71.67(11) . . . . no
O3 Ni1 N2 C4 -50.08(12) . . . . no
O4 Ni1 N2 C2 101.27(11) . . . . no
O4 Ni1 N2 C3 -17.66(11) . . . . no
O4 Ni1 N2 C4 -139.41(12) . . . . no
N1 Ni1 N2 C2 13.22(11) . . . . no
N1 Ni1 N2 C3 -105.71(11) . . . . no
N1 Ni1 N2 C4 132.55(12) . . . . no
Ni1 O1 C7 C8 -6.9(3) . . . . no
Ni1 O1 C7 C11 173.04(10) . . . . no
Ni1 O2 C9 C8 0.2(2) . . . . no
Ni1 O2 C9 C10 -179.34(11) . . . . no
Ni1 O3 C12 C13 -177.29(11) . . . . no
Ni1 O3 C12 C14 1.6(2) . . . . no
Ni1 O4 C15 C14 -1.6(2) . . . . no
Ni1 O4 C15 C16 178.02(10) . . . . no
Ni1 N1 C1 C2 -42.80(17) . . . . no
C5 N1 C1 C2 78.22(18) . . . . no
C6 N1 C1 C2 -163.48(15) . . . . no
Ni1 N2 C2 C1 -40.50(17) . . . . no
C3 N2 C2 C1 79.97(18) . . . . no
C4 N2 C2 C1 -161.84(16) . . . . no
N1 C1 C2 N2 59.5(2) . . . . no
O1 C7 C8 C9 2.0(3) . . . . no
C11 C7 C8 C9 -178.03(15) . . . . no
O1 C7 C11 F1 174.40(14) . . . . no
O1 C7 C11 F2 -64.69(18) . . . . no
O1 C7 C11 F3 53.8(2) . . . . no
C8 C7 C11 F1 -5.6(2) . . . . no
C8 C7 C11 F2 115.29(17) . . . . no
C8 C7 C11 F3 -126.20(17) . . . . no
C7 C8 C9 O2 1.9(3) . . . . no
C7 C8 C9 C10 -178.60(15) . . . . no
O3 C12 C14 C15 -3.4(3) . . . . no
C13 C12 C14 C15 175.49(16) . . . . no
C12 C14 C15 O4 3.4(3) . . . . no
C12 C14 C15 C16 -176.16(15) . . . . no

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
_geom_hbond_publ_flag
#
#D   H   A   D - H  H...A   D...A    D - H...A  symm(A)
#
C1 H1AB F3B 0.9900 2.4100 3.397(11) 175.00 1_655 yes
C3 H3B O4 0.9800 2.5300 2.988(2) 109.00 . yes
C3 H3B F3B 0.9800 2.5500 3.500(10) 165.00 1_655 yes
C4 H4B O1 0.9800 2.4000 2.940(2) 114.00 . yes
C5 H5A O1 0.9800 2.5200 2.976(2) 108.00 . yes
C6 H6A O4 0.9800 2.3900 2.969(2) 118.00 . yes
C8 H8 F1 0.9500 2.3500 2.735(2) 104.00 . yes
C10 H10B F3B 0.9800 2.5000 3.130(9) 122.00 3_566 yes
C13 H13A F1B 0.9800 2.5200 3.157(9) 123.00 3_565 yes
C13 H13C F2B 0.9800 2.4800 2.939(9) 108.00 3_565 yes
C14 H14 F2B 0.9500 2.3800 2.703(9) 100.00 . yes
C14 H14 F4A 0.9500 2.2900 2.680(7) 104.00 . yes

# Loop Mechanism for Extra Tables(s)

#loop_
#_publ_manuscript_incl_extra_item
#'_geom_extra_tableA_col_1'
#'_geom_extra_tableA_col_2'
#'_geom_extra_tableA_col_3'
#'_geom_extra_table_head_A'
#'_geom_table_footnote_A'
#'_geom_extra_tableB_col_1'
#'_geom_extra_tableB_col_2'
#'_geom_extra_tableB_col_3'
#'_geom_extra_table_head_B'
#'_geom_table_footnote_B'


#
#loop_
#_geom_extra_tableA_col_1
#_geom_extra_tableA_col_2
#_geom_extra_tableA_col_3
# ? ? ?


#
#loop_
#_geom_extra_tableB_col_1
#_geom_extra_tableB_col_2
#_geom_extra_tableB_col_3
# ? ? ?


#
#_geom_table_footnote_A
#;
# ?
#;


#
#_geom_table_footnote_B
#;
# ?
#;


#
#_geom_table_footnote_A
#;
# ?
#;


#
#_geom_table_footnote_B
#;
# ?
#;

