# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2020
#######################################################################
#
# 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_ral1710BSNQ
_audit_block_doi 10.5517/ccdc.csd.cc20996v
_database_code_depnum_ccdc_archive 'CCDC 1855976'
loop_
_audit_author_name
_audit_author_address
'Anthony Willis'
;Australian National University
Australia
;
_audit_update_record
;
2018-07-16 deposited with the CCDC. 2020-03-16 downloaded from the CCDC.
;
_audit_creation_date 17-03-06
_audit_creation_method CRYSTALS_ver_14.40
_oxford_structure_analysis_title 'Z:\ral1710BSNQ\Tony_ral1710BSNQ_ At 12: 2 on'
_chemical_name_systematic ?
_chemical_melting_point ?
_cell_length_a 15.6742(16)
_cell_length_b 9.0717(8)
_cell_length_c 26.436(3)
_cell_angle_alpha 90
_cell_angle_beta 94.398(9)
_cell_angle_gamma 90
_cell_volume 3747.9(7)
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 1 21/c 1 '
_symmetry_space_group_name_Hall '-P 2ybc '
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
-x,y+1/2,-z+1/2
x,-y+1/2,z+1/2
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0181 0.0091 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0311 0.0180 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Ni -3.0029 0.5091 12.8376 3.8785 7.2920 0.2565 4.4438 12.1763 2.3800 66.3421
1.0341 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0492 0.0322 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
_cell_formula_units_Z 4
# Given Formula = C42 H48 N4 Ni1 O4
# Dc = 1.30 Fooo = 1552.00 Mu = 11.18 M = 731.58
# Found Formula = C42 H48 N4.00 Ni1 O4.00
# Dc = 1.30 FOOO = 1552.00 Mu = 11.18 M = 731.58
_chemical_formula_sum 'C42 H48 N4 Ni O4'
_chemical_formula_moiety 'C42 H48 N4 Ni O4'
_chemical_compound_source ' from U of Wollongong'
_chemical_formula_weight 731.58
_cell_measurement_reflns_used 3091
_cell_measurement_theta_min 3
_cell_measurement_theta_max 72
_cell_measurement_temperature 150
_exptl_crystal_description plate
_exptl_crystal_colour orange
_exptl_crystal_size_min 0.021
_exptl_crystal_size_mid 0.076
_exptl_crystal_size_max 0.122
_exptl_crystal_density_diffrn 1.296
_exptl_crystal_density_meas ?
_exptl_crystal_density_method 'not measured'
# Non-dispersive F(000):
_exptl_crystal_F_000 1552
_exptl_absorpt_coefficient_mu 1.118
# Sheldrick geometric approximatio 0.92 0.98
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro version 1.171.38.46 (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min 0.68
_exptl_absorpt_correction_T_max 0.98
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
#_diffrn_ambient_temperature 150.01(10)
_diffrn_ambient_environment N~2~
_diffrn_source 'micro-focus sealed X-ray tube'
_diffrn_source_type 'SuperNova (Cu) X-ray Source'
_diffrn_radiation_probe x-ray
_diffrn_radiation_type 'Cu K\a'
_diffrn_radiation_wavelength 1.54184
_diffrn_radiation_monochromator mirror
_diffrn_measurement_device 'four-circle diffractometer'
_diffrn_measurement_device_type 'SuperNova, Dual, Cu at zero, EosS2'
_diffrn_detector 'CCD plate'
_diffrn_detector_type EosS2
_diffrn_measurement_method '\w scans'
# If a reference occurs more than once, delete the author
# and date from subsequent references.
_computing_data_collection 'CrysAlisPro 1.171.38.46 (Rigaku OD, 2017)'
_computing_cell_refinement 'CrysAlisPro 1.171.38.46 (Rigaku OD, 2017)'
_computing_data_reduction 'CrysAlisPro 1.171.38.46 (Rigaku OD, 2017)'
_computing_structure_solution 'SIR92 (Altomare et al., 1994)'
_computing_structure_refinement 'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material 'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics 'PLATON (Spek, 2008)'
_diffrn_standards_interval_time .
_diffrn_standards_interval_count .
_diffrn_standards_number 0
_diffrn_standards_decay_% ?
_diffrn_ambient_temperature 150
_diffrn_reflns_number 24063
_reflns_number_total 7203
_diffrn_reflns_av_R_equivalents 0.074
_diffrn_reflns_av_sigmaI/netI 0.1506
# Number of reflections without Friedels Law is 0
# Number of reflections with Friedels Law is 7203
# Theoretical number of reflections is about 14697
_diffrn_reflns_theta_min 4.219
_diffrn_reflns_theta_max 71.836
_diffrn_measured_fraction_theta_max 0.979
_diffrn_reflns_theta_full 68.629
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_limit_h_min -19
_diffrn_reflns_limit_h_max 18
_diffrn_reflns_limit_k_min -7
_diffrn_reflns_limit_k_max 11
_diffrn_reflns_limit_l_min -32
_diffrn_reflns_limit_l_max 29
_reflns_limit_h_min -19
_reflns_limit_h_max 19
_reflns_limit_k_min 0
_reflns_limit_k_max 11
_reflns_limit_l_min 0
_reflns_limit_l_max 32
_oxford_diffrn_Wilson_B_factor 3.37
_oxford_diffrn_Wilson_scale 0.11
_atom_sites_solution_primary direct #heavy,direct,difmap,geom
# _atom_sites_solution_secondary difmap
_atom_sites_solution_hydrogens difmap
_refine_diff_density_min -0.59
_refine_diff_density_max 0.70
# The current dictionary definitions do not cover the
# situation where the reflections used for refinement were
# selected by a user-defined sigma threshold
# The values actually used during refinement
_oxford_reflns_threshold_expression_ref I>-10.0\s(I)
_refine_ls_number_reflns 7202
_refine_ls_number_restraints 109
_refine_ls_number_parameters 542
_oxford_refine_ls_R_factor_ref 0.1307
_refine_ls_wR_factor_ref 0.2019
_refine_ls_goodness_of_fit_ref 0.9532
_refine_ls_shift/su_max 0.0061437
_refine_ls_shift/su_mean 0.0002418
# The values computed with all filters except I/sigma
_oxford_reflns_number_all 7202
_refine_ls_R_factor_all 0.1307
_refine_ls_wR_factor_all 0.2019
# The values computed with a 2 sigma cutoff - a la SHELX
_reflns_threshold_expression I>2.0\s(I)
_reflns_number_gt 4277
_refine_ls_R_factor_gt 0.0810
_refine_ls_wR_factor_gt 0.1717
# choose from: rm (reference molecule of known chirality),
# ad (anomolous dispersion - Flack), rmad (rm and ad),
# syn (from synthesis), unk (unknown) or . (not applicable).
_chemical_absolute_configuration .
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type full
_refine_ls_hydrogen_treatment constr #undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme calc
_refine_ls_weighting_details
;
Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982)
[weight] = 1.0/[A~0~*T~0~(x)+A~1~*T~1~(x) ... +A~n-1~]*T~n-1~(x)]
where A~i~ are the Chebychev coefficients listed below and x= Fcalc/Fmax
Method = Robust Weighting (Prince, 1982)
W = [weight] * [1-(deltaF/6*sigmaF)^2^]^2^
A~i~ are:
0.307E+04 0.473E+04 0.307E+04 0.133E+04 357.
;
_refine_special_details
# see also _refine_ls_hydrogen for refinement keywords.
;
The crystals of [Ni(C~42~H~48~N~4~O~4~)] which were supplied
were very thin and flaky. A segment was eventually found
which gave weak diffraction but appeared to be largely single.
The final R-factor is poor but the identity of the compound
is unambiguously established.
There is disorder in the packing of
one arm of the [Ni(C~42~H~48~N~4~O~4~)] molecule.
Atoms O4, N4 and C36 --- C42 are each disordered over two sites.
The relative occupancies of these sites were refined appropriately.
Restraints were imposed so bond lengths and angles would
have sensible values,
and so adjacent sites would have similar displacement parameters
to each other.
H atoms were included at calculated positions
and ride on the C atom sites to which they are respectively bonded.
The largest features in the
final difference electron density map are located
randomly through the structure including near the Ni atom
and near atoms C19 --- C23 possibly indicating a small amount of
disorder of the packing of this group too.
;
# Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3
# Replace last . with number of unfound hydrogen atoms attached to an atom.
# ..._refinement_flags_...
# . no refinement constraints S special position constraint on site
# G rigid group refinement of site R riding atom
# D distance or angle restraint on site T thermal displacement constraints
# U Uiso or Uij restraint (rigid bond) P partial occupancy constraint
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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
Ni1 Ni 0.42054(5) 0.71361(9) 0.48964(3) 0.0413 1.0000 Uani . . . . . .
O1 O 0.4483(2) 0.8096(4) 0.54970(12) 0.0459 1.0000 Uani . U . . . .
O2 O 0.3129(2) 0.7142(4) 0.51087(13) 0.0505 1.0000 Uani . . . . . .
O3 O 0.6010(3) 1.1031(4) 0.67399(13) 0.0569 1.0000 Uani . . . . . .
O4 O 0.0170(6) 0.7338(15) 0.5071(4) 0.0649 0.509(11) Uani D U P . . .
O94 O 0.0063(6) 0.7701(17) 0.4843(5) 0.0706 0.491(11) Uani D U P . . .
N1 N 0.5294(3) 0.7262(5) 0.46782(14) 0.0404 1.0000 Uani . . . . . .
N2 N 0.3901(3) 0.6061(4) 0.43151(15) 0.0418 1.0000 Uani . . . . . .
N3 N 0.6345(4) 1.1418(6) 0.78190(18) 0.0636 1.0000 Uani . . . . . .
N4 N -0.0436(9) 0.9033(13) 0.6241(4) 0.0736 0.509(11) Uani D U P . . .
N94 N 0.0035(9) 0.8658(13) 0.6198(4) 0.0737 0.491(11) Uani D U P . . .
C1 C 0.5197(3) 0.8764(5) 0.56391(18) 0.0398 1.0000 Uani . U . . . .
C2 C 0.5235(3) 0.9495(6) 0.61140(19) 0.0447 1.0000 Uani . U . . . .
C3 C 0.5945(4) 1.0273(5) 0.62873(19) 0.0457 1.0000 Uani . . . . . .
C4 C 0.6652(4) 1.0369(6) 0.60009(19) 0.0478 1.0000 Uani . . . . . .
C5 C 0.6637(3) 0.9640(5) 0.55449(19) 0.0444 1.0000 Uani . . . . . .
C6 C 0.5920(3) 0.8812(5) 0.53534(18) 0.0390 1.0000 Uani . U . . . .
C7 C 0.5947(3) 0.8030(5) 0.48795(18) 0.0402 1.0000 Uani . . . . . .
C8 C 0.5359(3) 0.6560(6) 0.4179(2) 0.0496 1.0000 Uani . . . . . .
C9 C 0.4657(3) 0.5464(6) 0.4092(2) 0.0502 1.0000 Uani . . . . . .
C10 C 0.3123(3) 0.5781(5) 0.41082(19) 0.0413 1.0000 Uani . . . . . .
C11 C 0.2377(3) 0.6236(5) 0.4340(2) 0.0445 1.0000 Uani . . . . . .
C12 C 0.1541(3) 0.5982(6) 0.4100(2) 0.0553 1.0000 Uani . . . . . .
C13 C 0.0817(4) 0.6386(7) 0.4315(3) 0.0661 1.0000 Uani . . . . . .
C14 C 0.0877(3) 0.7112(8) 0.4782(3) 0.0749 1.0000 Uani D . . . . .
C15 C 0.1657(4) 0.7355(7) 0.5037(2) 0.0616 1.0000 Uani . . . . . .
C16 C 0.2414(3) 0.6912(6) 0.4828(2) 0.0485 1.0000 Uani . . . . . .
C17 C 0.5340(4) 1.0831(8) 0.7069(2) 0.0639 1.0000 Uani . . . . . .
C18 C 0.5537(4) 1.1727(7) 0.7541(2) 0.0651 1.0000 Uani . . . . . .
C19 C 0.6420(5) 1.2368(8) 0.8271(2) 0.0743 1.0000 Uani . . . . . .
C20 C 0.7305(5) 1.2236(8) 0.8541(3) 0.0893 1.0000 Uani . . . . . .
C21 C 0.7473(6) 1.0679(8) 0.8698(3) 0.0910 1.0000 Uani . . . . . .
C22 C 0.7328(6) 0.9661(9) 0.8237(3) 0.1017 1.0000 Uani . . . . . .
C23 C 0.6418(5) 0.9940(8) 0.7975(2) 0.0753 1.0000 Uani . . . . . .
C24 C 0.6785(3) 0.8033(6) 0.4635(2) 0.0445 1.0000 Uani . . . . . .
C25 C 0.7371(3) 0.6924(6) 0.4770(2) 0.0539 1.0000 Uani . . . . . .
C26 C 0.8170(3) 0.6922(7) 0.4573(3) 0.0621 1.0000 Uani . . . . . .
C27 C 0.8361(4) 0.7994(8) 0.4239(3) 0.0709 1.0000 Uani . . . . . .
C28 C 0.7784(4) 0.9080(8) 0.4099(3) 0.0715 1.0000 Uani . . . . . .
C29 C 0.6986(4) 0.9118(6) 0.4306(2) 0.0547 1.0000 Uani . . . . . .
C30 C 0.3015(3) 0.4982(6) 0.3608(2) 0.0438 1.0000 Uani . . . . . .
C31 C 0.3010(4) 0.3480(6) 0.3584(2) 0.0601 1.0000 Uani . . . . . .
C32 C 0.2878(5) 0.2759(7) 0.3120(2) 0.0721 1.0000 Uani . . . . . .
C33 C 0.2739(5) 0.3567(7) 0.2682(2) 0.0739 1.0000 Uani . . . . . .
C34 C 0.2735(5) 0.5067(7) 0.2704(2) 0.0763 1.0000 Uani . . . . . .
C35 C 0.2868(4) 0.5800(6) 0.3170(2) 0.0628 1.0000 Uani . . . . . .
C36 C 0.0279(8) 0.801(2) 0.5556(5) 0.0675 0.509(11) Uani D U P . . .
C37 C -0.0589(7) 0.8305(15) 0.5753(4) 0.0702 0.509(11) Uani D U P . . .
C38 C -0.1197(10) 0.9816(19) 0.6351(6) 0.0965 0.509(11) Uani D U P . . .
C39 C -0.1053(13) 1.074(2) 0.6837(6) 0.1028 0.509(11) Uani D U P . . .
C40 C -0.0770(9) 0.974(3) 0.7288(7) 0.1100 0.509(11) Uani D U P . . .
C41 C 0.0024(17) 0.890(5) 0.7141(8) 0.1232 0.509(11) Uani D U P . . .
C42 C -0.020(2) 0.802(3) 0.6653(6) 0.1100 0.509(11) Uani D U P . . .
C936 C 0.0032(9) 0.8668(14) 0.5263(4) 0.0669 0.491(11) Uani D U P . . .
C937 C -0.0038(10) 0.7763(14) 0.5742(4) 0.0610 0.491(11) Uani D U P . . .
C938 C -0.0687(12) 0.965(2) 0.6222(6) 0.0878 0.491(11) Uani D U P . . .
C939 C -0.0581(16) 1.066(2) 0.6691(7) 0.1169 0.491(11) Uani D U P . . .
C940 C -0.0490(18) 0.970(3) 0.7172(7) 0.1123 0.491(11) Uani D U P . . .
C941 C 0.027(2) 0.866(5) 0.7127(9) 0.1313 0.491(11) Uani D U P . . .
C942 C 0.010(3) 0.773(3) 0.6645(7) 0.1158 0.491(11) Uani D U P . . .
H21 H 0.4760 0.9443 0.6315 0.0537 1.0000 Uiso R . . . . .
H41 H 0.7138 1.0932 0.6119 0.0574 1.0000 Uiso R . . . . .
H51 H 0.7123 0.9695 0.5352 0.0533 1.0000 Uiso R . . . . .
H81 H 0.5896 0.6076 0.4174 0.0595 1.0000 Uiso R . . . . .
H82 H 0.5310 0.7288 0.3921 0.0595 1.0000 Uiso R . . . . .
H91 H 0.4820 0.4556 0.4250 0.0602 1.0000 Uiso R . . . . .
H92 H 0.4535 0.5311 0.3738 0.0602 1.0000 Uiso R . . . . .
H121 H 0.1490 0.5512 0.3778 0.0664 1.0000 Uiso R . . . . .
H131 H 0.0272 0.6176 0.4148 0.0794 1.0000 Uiso R . . . . .
H151 H 0.1687 0.7827 0.5358 0.0740 1.0000 Uiso R . . . . .
H171 H 0.5300 0.9818 0.7156 0.0767 1.0000 Uiso R . . . . .
H172 H 0.4812 1.1148 0.6904 0.0767 1.0000 Uiso R . . . . .
H181 H 0.5534 1.2737 0.7447 0.0781 1.0000 Uiso R . . . . .
H182 H 0.5097 1.1552 0.7762 0.0781 1.0000 Uiso R . . . . .
H191 H 0.6005 1.2078 0.8495 0.0893 1.0000 Uiso R . . . . .
H192 H 0.6321 1.3363 0.8171 0.0893 1.0000 Uiso R . . . . .
H201 H 0.7341 1.2850 0.8833 0.1073 1.0000 Uiso R . . . . .
H202 H 0.7720 1.2539 0.8319 0.1073 1.0000 Uiso R . . . . .
H211 H 0.8048 1.0588 0.8837 0.1093 1.0000 Uiso R . . . . .
H212 H 0.7095 1.0408 0.8947 0.1093 1.0000 Uiso R . . . . .
H221 H 0.7374 0.8663 0.8344 0.1224 1.0000 Uiso R . . . . .
H222 H 0.7745 0.9860 0.8004 0.1224 1.0000 Uiso R . . . . .
H231 H 0.6001 0.9737 0.8209 0.0904 1.0000 Uiso R . . . . .
H232 H 0.6327 0.9313 0.7689 0.0904 1.0000 Uiso R . . . . .
H251 H 0.7227 0.6166 0.4996 0.0647 1.0000 Uiso R . . . . .
H261 H 0.8578 0.6180 0.4670 0.0746 1.0000 Uiso R . . . . .
H271 H 0.8903 0.7987 0.4101 0.0851 1.0000 Uiso R . . . . .
H281 H 0.7925 0.9811 0.3862 0.0859 1.0000 Uiso R . . . . .
H291 H 0.6592 0.9888 0.4218 0.0656 1.0000 Uiso R . . . . .
H311 H 0.3097 0.2920 0.3887 0.0721 1.0000 Uiso R . . . . .
H321 H 0.2883 0.1713 0.3106 0.0866 1.0000 Uiso R . . . . .
H331 H 0.2647 0.3080 0.2364 0.0887 1.0000 Uiso R . . . . .
H341 H 0.2641 0.5623 0.2401 0.0915 1.0000 Uiso R . . . . .
H351 H 0.2857 0.6846 0.3184 0.0754 1.0000 Uiso R . . . . .
H361 H 0.0576 0.8920 0.5529 0.0810 0.509 Uiso R . . . . .
H362 H 0.0600 0.7379 0.5784 0.0810 0.509 Uiso R . . . . .
H371 H -0.0883 0.7401 0.5793 0.0843 0.509 Uiso R . . . . .
H372 H -0.0920 0.8923 0.5524 0.0843 0.509 Uiso R . . . . .
H381 H -0.1642 0.9125 0.6393 0.1159 0.509 Uiso R . . . . .
H382 H -0.1361 1.0453 0.6075 0.1159 0.509 Uiso R . . . . .
H391 H -0.1571 1.1220 0.6903 0.1230 0.509 Uiso R . . . . .
H392 H -0.0622 1.1452 0.6794 0.1230 0.509 Uiso R . . . . .
H401 H -0.0635 1.0317 0.7583 0.1325 0.509 Uiso R . . . . .
H402 H -0.1213 0.9064 0.7351 0.1325 0.509 Uiso R . . . . .
H411 H 0.0213 0.8247 0.7408 0.1485 0.509 Uiso R . . . . .
H412 H 0.0467 0.9584 0.7085 0.1485 0.509 Uiso R . . . . .
H421 H -0.0670 0.7380 0.6702 0.1325 0.509 Uiso R . . . . .
H422 H 0.0277 0.7449 0.6572 0.1325 0.509 Uiso R . . . . .
H9361 H 0.0539 0.9246 0.5297 0.0802 0.491 Uiso R . . . . .
H9362 H -0.0451 0.9298 0.5212 0.0802 0.491 Uiso R . . . . .
H9371 H -0.0577 0.7280 0.5721 0.0733 0.491 Uiso R . . . . .
H9372 H 0.0406 0.7048 0.5764 0.0733 0.491 Uiso R . . . . .
H9381 H -0.1194 0.9080 0.6237 0.1053 0.491 Uiso R . . . . .
H9382 H -0.0732 1.0241 0.5925 0.1053 0.491 Uiso R . . . . .
H9391 H -0.1070 1.1273 0.6700 0.1401 0.491 Uiso R . . . . .
H9392 H -0.0085 1.1248 0.6673 0.1401 0.491 Uiso R . . . . .
H9401 H -0.0391 1.0311 0.7463 0.1353 0.491 Uiso R . . . . .
H9402 H -0.0997 0.9143 0.7200 0.1353 0.491 Uiso R . . . . .
H9411 H 0.0337 0.8039 0.7416 0.1582 0.491 Uiso R . . . . .
H9412 H 0.0783 0.9224 0.7105 0.1582 0.491 Uiso R . . . . .
H9421 H -0.0415 0.7196 0.6665 0.1395 0.491 Uiso R . . . . .
H9422 H 0.0562 0.7051 0.6620 0.1395 0.491 Uiso R . . . . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Ni1 0.0413(4) 0.0411(5) 0.0396(4) 0.0003(4) -0.0094(3) 0.0009(4)
O1 0.0443(18) 0.051(2) 0.0405(18) -0.0005(16) -0.0051(15) -0.0040(17)
O2 0.048(2) 0.057(2) 0.0453(19) -0.0014(18) -0.0056(16) -0.0083(18)
O3 0.075(3) 0.050(2) 0.044(2) -0.0071(17) -0.0059(19) -0.017(2)
O4 0.039(5) 0.072(7) 0.082(8) -0.022(7) -0.013(5) 0.006(4)
O94 0.036(5) 0.085(9) 0.088(8) -0.028(8) -0.011(5) 0.012(5)
N1 0.045(2) 0.036(2) 0.038(2) -0.0024(18) -0.0071(17) 0.0035(18)
N2 0.045(2) 0.034(2) 0.045(2) 0.0008(18) -0.0090(18) 0.0037(18)
N3 0.084(4) 0.055(3) 0.050(3) -0.012(2) -0.007(3) -0.005(3)
N4 0.087(11) 0.065(9) 0.064(6) -0.004(6) -0.025(7) 0.051(7)
N94 0.081(9) 0.053(7) 0.084(8) 0.005(6) -0.018(7) 0.026(7)
C1 0.044(2) 0.034(2) 0.040(2) 0.004(2) -0.007(2) 0.000(2)
C2 0.052(3) 0.041(3) 0.041(3) 0.002(2) 0.000(2) -0.001(2)
C3 0.063(3) 0.032(3) 0.040(3) 0.000(2) -0.011(2) -0.005(2)
C4 0.057(3) 0.037(3) 0.047(3) -0.001(2) -0.013(3) -0.006(2)
C5 0.050(3) 0.030(2) 0.051(3) 0.004(2) -0.009(2) 0.003(2)
C6 0.043(3) 0.030(2) 0.041(2) 0.002(2) -0.010(2) -0.002(2)
C7 0.045(3) 0.026(2) 0.047(3) 0.004(2) -0.011(2) 0.006(2)
C8 0.049(3) 0.050(3) 0.048(3) -0.008(3) -0.005(2) 0.005(3)
C9 0.049(3) 0.047(3) 0.053(3) -0.009(3) -0.006(2) -0.001(3)
C10 0.050(3) 0.025(2) 0.047(3) 0.001(2) -0.010(2) -0.001(2)
C11 0.046(3) 0.031(3) 0.054(3) 0.004(2) -0.011(2) -0.002(2)
C12 0.042(3) 0.050(3) 0.071(4) -0.005(3) -0.017(3) 0.003(3)
C13 0.035(3) 0.055(4) 0.105(5) -0.012(4) -0.015(3) -0.001(3)
C14 0.040(3) 0.061(4) 0.123(6) -0.029(4) 0.007(3) -0.003(3)
C15 0.051(3) 0.062(4) 0.072(4) -0.010(3) 0.006(3) -0.010(3)
C16 0.047(3) 0.043(3) 0.055(3) -0.001(2) 0.000(2) -0.005(2)
C17 0.076(4) 0.068(4) 0.046(3) -0.006(3) -0.004(3) -0.009(3)
C18 0.087(5) 0.054(4) 0.052(3) -0.011(3) -0.003(3) -0.001(3)
C19 0.090(5) 0.071(5) 0.060(4) -0.015(3) -0.011(3) 0.007(4)
C20 0.122(6) 0.063(4) 0.076(5) -0.001(4) -0.031(4) -0.013(4)
C21 0.146(7) 0.059(4) 0.059(4) 0.005(3) -0.045(4) -0.008(5)
C22 0.145(8) 0.066(5) 0.087(5) -0.014(4) -0.042(5) 0.031(5)
C23 0.095(5) 0.068(5) 0.059(4) -0.012(3) -0.015(4) -0.008(4)
C24 0.037(3) 0.041(3) 0.054(3) -0.006(2) -0.011(2) 0.001(2)
C25 0.046(3) 0.048(3) 0.065(3) -0.008(3) -0.014(3) 0.004(3)
C26 0.038(3) 0.058(4) 0.089(5) -0.017(3) -0.007(3) 0.005(3)
C27 0.042(3) 0.067(4) 0.105(5) -0.029(4) 0.007(3) 0.001(3)
C28 0.059(4) 0.062(4) 0.097(5) 0.004(4) 0.026(4) 0.000(3)
C29 0.050(3) 0.046(3) 0.067(4) 0.006(3) 0.002(3) 0.003(3)
C30 0.044(3) 0.034(3) 0.051(3) 0.000(2) -0.011(2) 0.003(2)
C31 0.080(4) 0.040(3) 0.056(3) -0.001(3) -0.028(3) 0.005(3)
C32 0.103(5) 0.036(3) 0.072(4) -0.003(3) -0.030(4) -0.002(3)
C33 0.110(6) 0.050(4) 0.057(4) -0.014(3) -0.025(4) 0.000(4)
C34 0.123(6) 0.055(4) 0.047(3) 0.001(3) -0.019(4) -0.003(4)
C35 0.096(5) 0.035(3) 0.054(3) 0.003(3) -0.021(3) -0.004(3)
C36 0.050(8) 0.078(10) 0.074(10) -0.011(9) -0.005(7) -0.006(7)
C37 0.057(8) 0.067(8) 0.085(9) -0.009(7) -0.006(7) 0.010(6)
C38 0.094(12) 0.091(11) 0.101(11) -0.017(9) -0.014(10) 0.044(11)
C39 0.112(15) 0.109(11) 0.085(12) -0.014(10) -0.005(11) 0.047(12)
C40 0.111(16) 0.148(14) 0.072(11) -0.030(11) 0.016(10) 0.015(13)
C41 0.14(2) 0.149(17) 0.077(10) 0.008(11) -0.022(11) 0.061(14)
C42 0.16(3) 0.090(12) 0.074(10) 0.001(9) -0.001(10) 0.054(12)
C936 0.047(7) 0.077(10) 0.075(9) 0.002(8) 0.000(6) -0.001(6)
C937 0.052(9) 0.050(8) 0.080(9) -0.003(7) 0.002(7) 0.007(7)
C938 0.086(13) 0.093(12) 0.081(10) -0.007(9) -0.012(9) 0.065(11)
C939 0.155(19) 0.098(11) 0.096(14) -0.017(11) -0.001(13) 0.061(14)
C940 0.128(18) 0.135(14) 0.074(12) -0.017(12) 0.011(12) 0.022(15)
C941 0.16(2) 0.142(18) 0.089(12) 0.010(12) -0.014(12) 0.042(16)
C942 0.16(3) 0.104(14) 0.080(10) 0.021(10) -0.002(11) 0.031(14)
_refine_ls_extinction_method None
_oxford_refine_ls_scale 3.56(5)
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Ni1 . O1 . 1.834(3) yes
Ni1 . O2 . 1.818(4) yes
Ni1 . N1 . 1.846(4) yes
Ni1 . N2 . 1.851(4) yes
O1 . C1 . 1.302(6) yes
O2 . C16 . 1.313(6) yes
O3 . C3 . 1.377(6) yes
O3 . C17 . 1.427(7) yes
O4 . C14 . 1.408(8) yes
O4 . C36 . 1.418(9) yes
O94 . C14 . 1.403(8) yes
O94 . C936 . 1.419(9) yes
N1 . C7 . 1.316(6) yes
N1 . C8 . 1.476(6) yes
N2 . C9 . 1.467(7) yes
N2 . C10 . 1.323(6) yes
N3 . C18 . 1.442(8) yes
N3 . C19 . 1.470(7) yes
N3 . C23 . 1.405(8) yes
N4 . C37 . 1.453(9) yes
N4 . C38 . 1.438(9) yes
N4 . C42 . 1.451(9) yes
N94 . C937 . 1.450(9) yes
N94 . C938 . 1.448(9) yes
N94 . C942 . 1.451(9) yes
C1 . C2 . 1.417(7) yes
C1 . C6 . 1.410(7) yes
C2 . C3 . 1.366(7) yes
C2 . H21 . 0.950 no
C3 . C4 . 1.392(8) yes
C4 . C5 . 1.374(7) yes
C4 . H41 . 0.950 no
C5 . C6 . 1.413(7) yes
C5 . H51 . 0.950 no
C6 . C7 . 1.443(7) yes
C7 . C24 . 1.507(7) yes
C8 . C9 . 1.488(7) yes
C8 . H81 . 0.950 no
C8 . H82 . 0.950 no
C9 . H91 . 0.950 no
C9 . H92 . 0.950 no
C10 . C11 . 1.421(7) yes
C10 . C30 . 1.505(7) yes
C11 . C12 . 1.430(7) yes
C11 . C16 . 1.426(7) yes
C12 . C13 . 1.358(8) yes
C12 . H121 . 0.950 no
C13 . C14 . 1.397(9) yes
C13 . H131 . 0.950 no
C14 . C15 . 1.367(8) yes
C15 . C16 . 1.406(8) yes
C15 . H151 . 0.950 no
C17 . C18 . 1.501(8) yes
C17 . H171 . 0.950 no
C17 . H172 . 0.950 no
C18 . H181 . 0.950 no
C18 . H182 . 0.950 no
C19 . C20 . 1.516(9) yes
C19 . H191 . 0.950 no
C19 . H192 . 0.950 no
C20 . C21 . 1.490(9) yes
C20 . H201 . 0.950 no
C20 . H202 . 0.950 no
C21 . C22 . 1.533(9) yes
C21 . H211 . 0.950 no
C21 . H212 . 0.950 no
C22 . C23 . 1.557(10) yes
C22 . H221 . 0.950 no
C22 . H222 . 0.950 no
C23 . H231 . 0.950 no
C23 . H232 . 0.950 no
C24 . C25 . 1.391(7) yes
C24 . C29 . 1.367(8) yes
C25 . C26 . 1.391(8) yes
C25 . H251 . 0.950 no
C26 . C27 . 1.362(9) yes
C26 . H261 . 0.950 no
C27 . C28 . 1.369(9) yes
C27 . H271 . 0.950 no
C28 . C29 . 1.403(8) yes
C28 . H281 . 0.950 no
C29 . H291 . 0.950 no
C30 . C31 . 1.364(7) yes
C30 . C35 . 1.379(7) yes
C31 . C32 . 1.392(8) yes
C31 . H311 . 0.950 no
C32 . C33 . 1.373(9) yes
C32 . H321 . 0.950 no
C33 . C34 . 1.363(9) yes
C33 . H331 . 0.950 no
C34 . C35 . 1.401(8) yes
C34 . H341 . 0.950 no
C35 . H351 . 0.950 no
C36 . C37 . 1.517(9) yes
C36 . H361 . 0.950 no
C36 . H362 . 0.950 no
C37 . H371 . 0.950 no
C37 . H372 . 0.950 no
C38 . C39 . 1.535(9) yes
C38 . H381 . 0.950 no
C38 . H382 . 0.950 no
C39 . C40 . 1.535(9) yes
C39 . H391 . 0.950 no
C39 . H392 . 0.950 no
C40 . C41 . 1.534(9) yes
C40 . H401 . 0.950 no
C40 . H402 . 0.950 no
C41 . C42 . 1.539(9) yes
C41 . C940 . 1.09(4) yes
C41 . H411 . 0.950 no
C41 . H412 . 0.950 no
C42 . H421 . 0.950 no
C42 . H422 . 0.950 no
C936 . C937 . 1.520(9) yes
C936 . H9361 . 0.950 no
C936 . H9362 . 0.950 no
C937 . H9371 . 0.950 no
C937 . H9372 . 0.950 no
C938 . C939 . 1.540(9) yes
C938 . H9381 . 0.950 no
C938 . H9382 . 0.950 no
C939 . C940 . 1.537(9) yes
C939 . H9391 . 0.950 no
C939 . H9392 . 0.950 no
C940 . C941 . 1.536(9) yes
C940 . H9401 . 0.950 no
C940 . H9402 . 0.950 no
C941 . C942 . 1.539(9) yes
C941 . H9411 . 0.950 no
C941 . H9412 . 0.950 no
C942 . H9421 . 0.950 no
C942 . H9422 . 0.950 no
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O1 . Ni1 . O2 . 84.03(15) yes
O1 . Ni1 . N1 . 94.42(16) yes
O2 . Ni1 . N1 . 176.26(18) yes
O1 . Ni1 . N2 . 176.16(18) yes
O2 . Ni1 . N2 . 94.10(17) yes
N1 . Ni1 . N2 . 87.64(18) yes
Ni1 . O1 . C1 . 127.8(3) yes
Ni1 . O2 . C16 . 126.7(3) yes
C3 . O3 . C17 . 117.3(4) yes
C14 . O4 . C36 . 120.5(10) yes
C14 . O94 . C936 . 114.3(10) yes
Ni1 . N1 . C7 . 128.0(4) yes
Ni1 . N1 . C8 . 112.4(3) yes
C7 . N1 . C8 . 119.0(4) yes
Ni1 . N2 . C9 . 111.3(3) yes
Ni1 . N2 . C10 . 128.0(4) yes
C9 . N2 . C10 . 120.7(4) yes
C18 . N3 . C19 . 108.1(5) yes
C18 . N3 . C23 . 112.5(5) yes
C19 . N3 . C23 . 108.7(5) yes
C37 . N4 . C38 . 108.7(9) yes
C37 . N4 . C42 . 113.1(12) yes
C38 . N4 . C42 . 109.1(13) yes
C937 . N94 . C938 . 111.8(10) yes
C937 . N94 . C942 . 110.3(12) yes
C938 . N94 . C942 . 109.6(13) yes
O1 . C1 . C2 . 116.8(5) yes
O1 . C1 . C6 . 124.6(4) yes
C2 . C1 . C6 . 118.6(4) yes
C1 . C2 . C3 . 121.1(5) yes
C1 . C2 . H21 . 119.4 no
C3 . C2 . H21 . 119.4 no
O3 . C3 . C2 . 123.6(5) yes
O3 . C3 . C4 . 115.6(4) yes
C2 . C3 . C4 . 120.8(5) yes
C3 . C4 . C5 . 119.1(5) yes
C3 . C4 . H41 . 120.5 no
C5 . C4 . H41 . 120.5 no
C4 . C5 . C6 . 122.0(5) yes
C4 . C5 . H51 . 119.0 no
C6 . C5 . H51 . 119.0 no
C5 . C6 . C1 . 118.3(5) yes
C5 . C6 . C7 . 119.8(5) yes
C1 . C6 . C7 . 121.9(4) yes
C6 . C7 . N1 . 122.5(5) yes
C6 . C7 . C24 . 117.2(4) yes
N1 . C7 . C24 . 120.2(4) yes
N1 . C8 . C9 . 109.0(4) yes
N1 . C8 . H81 . 109.6 no
C9 . C8 . H81 . 109.6 no
N1 . C8 . H82 . 109.6 no
C9 . C8 . H82 . 109.6 no
H81 . C8 . H82 . 109.5 no
C8 . C9 . N2 . 107.6(4) yes
C8 . C9 . H91 . 109.9 no
N2 . C9 . H91 . 109.9 no
C8 . C9 . H92 . 109.9 no
N2 . C9 . H92 . 109.9 no
H91 . C9 . H92 . 109.5 no
N2 . C10 . C11 . 121.9(5) yes
N2 . C10 . C30 . 119.6(5) yes
C11 . C10 . C30 . 118.5(4) yes
C10 . C11 . C12 . 121.3(5) yes
C10 . C11 . C16 . 122.5(4) yes
C12 . C11 . C16 . 116.2(5) yes
C11 . C12 . C13 . 122.6(6) yes
C11 . C12 . H121 . 118.7 no
C13 . C12 . H121 . 118.7 no
C12 . C13 . C14 . 119.7(5) yes
C12 . C13 . H131 . 120.1 no
C14 . C13 . H131 . 120.2 no
O4 . C14 . C13 . 123.1(7) yes
O94 . C14 . C13 . 106.3(7) yes
O4 . C14 . C15 . 114.9(8) yes
O94 . C14 . C15 . 131.9(7) yes
C13 . C14 . C15 . 120.5(5) yes
C14 . C15 . C16 . 120.7(6) yes
C14 . C15 . H151 . 119.6 no
C16 . C15 . H151 . 119.7 no
C11 . C16 . C15 . 120.2(5) yes
C11 . C16 . O2 . 123.6(5) yes
C15 . C16 . O2 . 116.2(5) yes
O3 . C17 . C18 . 108.9(5) yes
O3 . C17 . H171 . 109.6 no
C18 . C17 . H171 . 109.6 no
O3 . C17 . H172 . 109.6 no
C18 . C17 . H172 . 109.6 no
H171 . C17 . H172 . 109.5 no
C17 . C18 . N3 . 115.8(5) yes
C17 . C18 . H181 . 107.9 no
N3 . C18 . H181 . 107.9 no
C17 . C18 . H182 . 107.9 no
N3 . C18 . H182 . 107.9 no
H181 . C18 . H182 . 109.5 no
N3 . C19 . C20 . 110.4(6) yes
N3 . C19 . H191 . 109.2 no
C20 . C19 . H191 . 109.2 no
N3 . C19 . H192 . 109.2 no
C20 . C19 . H192 . 109.2 no
H191 . C19 . H192 . 109.5 no
C19 . C20 . C21 . 110.0(6) yes
C19 . C20 . H201 . 109.3 no
C21 . C20 . H201 . 109.3 no
C19 . C20 . H202 . 109.3 no
C21 . C20 . H202 . 109.4 no
H201 . C20 . H202 . 109.5 no
C20 . C21 . C22 . 109.7(6) yes
C20 . C21 . H211 . 109.4 no
C22 . C21 . H211 . 109.4 no
C20 . C21 . H212 . 109.4 no
C22 . C21 . H212 . 109.4 no
H211 . C21 . H212 . 109.5 no
C21 . C22 . C23 . 109.3(7) yes
C21 . C22 . H221 . 109.5 no
C23 . C22 . H221 . 109.5 no
C21 . C22 . H222 . 109.5 no
C23 . C22 . H222 . 109.5 no
H221 . C22 . H222 . 109.5 no
C22 . C23 . N3 . 109.7(6) yes
C22 . C23 . H231 . 109.4 no
N3 . C23 . H231 . 109.4 no
C22 . C23 . H232 . 109.4 no
N3 . C23 . H232 . 109.4 no
H231 . C23 . H232 . 109.5 no
C7 . C24 . C25 . 118.0(5) yes
C7 . C24 . C29 . 121.7(5) yes
C25 . C24 . C29 . 120.2(5) yes
C24 . C25 . C26 . 120.1(6) yes
C24 . C25 . H251 . 120.0 no
C26 . C25 . H251 . 120.0 no
C25 . C26 . C27 . 119.4(6) yes
C25 . C26 . H261 . 120.3 no
C27 . C26 . H261 . 120.3 no
C26 . C27 . C28 . 121.0(6) yes
C26 . C27 . H271 . 119.5 no
C28 . C27 . H271 . 119.5 no
C27 . C28 . C29 . 120.2(6) yes
C27 . C28 . H281 . 119.9 no
C29 . C28 . H281 . 119.9 no
C28 . C29 . C24 . 119.1(6) yes
C28 . C29 . H291 . 120.4 no
C24 . C29 . H291 . 120.4 no
C10 . C30 . C31 . 121.4(5) yes
C10 . C30 . C35 . 118.6(5) yes
C31 . C30 . C35 . 119.9(5) yes
C30 . C31 . C32 . 120.7(6) yes
C30 . C31 . H311 . 119.7 no
C32 . C31 . H311 . 119.6 no
C31 . C32 . C33 . 119.7(6) yes
C31 . C32 . H321 . 120.1 no
C33 . C32 . H321 . 120.1 no
C32 . C33 . C34 . 119.8(6) yes
C32 . C33 . H331 . 120.1 no
C34 . C33 . H331 . 120.1 no
C33 . C34 . C35 . 120.7(6) yes
C33 . C34 . H341 . 119.6 no
C35 . C34 . H341 . 119.6 no
C34 . C35 . C30 . 119.2(5) yes
C34 . C35 . H351 . 120.4 no
C30 . C35 . H351 . 120.4 no
O4 . C36 . C37 . 109.7(9) yes
O4 . C36 . H361 . 109.4 no
C37 . C36 . H361 . 109.4 no
O4 . C36 . H362 . 109.4 no
C37 . C36 . H362 . 109.4 no
H361 . C36 . H362 . 109.5 no
C36 . C37 . N4 . 107.1(10) yes
C36 . C37 . H371 . 110.1 no
N4 . C37 . H371 . 110.1 no
C36 . C37 . H372 . 110.0 no
N4 . C37 . H372 . 110.1 no
H371 . C37 . H372 . 109.5 no
N4 . C38 . C39 . 111.5(10) yes
N4 . C38 . H381 . 109.0 no
C39 . C38 . H381 . 109.0 no
N4 . C38 . H382 . 108.9 no
C39 . C38 . H382 . 109.0 no
H381 . C38 . H382 . 109.5 no
C38 . C39 . C40 . 110.1(12) yes
C38 . C39 . H391 . 109.3 no
C40 . C39 . H391 . 109.3 no
C38 . C39 . H392 . 109.3 no
C40 . C39 . H392 . 109.3 no
H391 . C39 . H392 . 109.5 no
C39 . C40 . C41 . 106.7(13) yes
C39 . C40 . H401 . 110.2 no
C41 . C40 . H401 . 110.2 no
C39 . C40 . H402 . 110.2 no
C41 . C40 . H402 . 110.1 no
H401 . C40 . H402 . 109.5 no
C40 . C41 . C42 . 109.3(14) yes
C40 . C41 . H411 . 109.6 no
C42 . C41 . H411 . 109.6 no
C40 . C41 . H412 . 109.4 no
C42 . C41 . H412 . 109.5 no
H411 . C41 . H412 . 109.5 no
C41 . C42 . N4 . 109.1(13) yes
C41 . C42 . H421 . 109.5 no
N4 . C42 . H421 . 109.7 no
C41 . C42 . H422 . 109.6 no
N4 . C42 . H422 . 109.5 no
H421 . C42 . H422 . 109.5 no
O94 . C936 . C937 . 109.1(11) yes
O94 . C936 . H9361 . 109.6 no
C937 . C936 . H9361 . 109.5 no
O94 . C936 . H9362 . 109.6 no
C937 . C936 . H9362 . 109.6 no
H9361 . C936 . H9362 . 109.5 no
C936 . C937 . N94 . 112.5(10) yes
C936 . C937 . H9371 . 108.7 no
N94 . C937 . H9371 . 108.7 no
C936 . C937 . H9372 . 108.7 no
N94 . C937 . H9372 . 108.7 no
H9371 . C937 . H9372 . 109.5 no
N94 . C938 . C939 . 111.5(10) yes
N94 . C938 . H9381 . 109.0 no
C939 . C938 . H9381 . 109.0 no
N94 . C938 . H9382 . 108.9 no
C939 . C938 . H9382 . 108.9 no
H9381 . C938 . H9382 . 109.5 no
C938 . C939 . C940 . 109.2(13) yes
C938 . C939 . H9391 . 109.5 no
C940 . C939 . H9391 . 109.6 no
C938 . C939 . H9392 . 109.6 no
C940 . C939 . H9392 . 109.5 no
H9391 . C939 . H9392 . 109.5 no
C939 . C940 . C41 . 110(2) yes
C939 . C940 . C941 . 107.8(15) yes
C939 . C940 . H9401 . 109.9 no
C941 . C940 . H9401 . 109.8 no
C939 . C940 . H9402 . 109.8 no
C941 . C940 . H9402 . 110.0 no
H9401 . C940 . H9402 . 109.5 no
C940 . C941 . C942 . 108.4(15) yes
C940 . C941 . H9411 . 109.7 no
C942 . C941 . H9411 . 109.7 no
C940 . C941 . H9412 . 109.8 no
C942 . C941 . H9412 . 109.8 no
H9411 . C941 . H9412 . 109.5 no
C941 . C942 . N94 . 110.5(14) yes
C941 . C942 . H9421 . 109.3 no
N94 . C942 . H9421 . 109.1 no
C941 . C942 . H9422 . 109.2 no
N94 . C942 . H9422 . 109.2 no
H9421 . C942 . H9422 . 109.5 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 -168.5(4) . . . . no
N1 Ni1 O1 C1 8.1(4) . . . . no
O1 Ni1 O2 C16 163.1(4) . . . . no
N2 Ni1 O2 C16 -20.3(4) . . . . no
O1 Ni1 N1 C7 -9.8(5) . . . . no
O1 Ni1 N1 C8 179.3(3) . . . . no
N2 Ni1 N1 C7 173.4(4) . . . . no
N2 Ni1 N1 C8 2.5(3) . . . . no
O2 Ni1 N2 C9 -164.7(3) . . . . no
O2 Ni1 N2 C10 13.7(4) . . . . no
N1 Ni1 N2 C9 18.6(3) . . . . no
N1 Ni1 N2 C10 -163.0(4) . . . . no
Ni1 O1 C1 C2 176.7(3) . . . . no
Ni1 O1 C1 C6 -2.9(7) . . . . no
Ni1 O2 C16 C11 17.5(7) . . . . no
Ni1 O2 C16 C15 -163.4(4) . . . . no
C17 O3 C3 C2 8.1(7) . . . . no
C17 O3 C3 C4 -173.4(5) . . . . no
C3 O3 C17 C18 179.2(5) . . . . no
C36 O4 C14 C13 176.4(11) . . . . no
C36 O4 C14 C15 10.4(16) . . . . no
C14 O4 C36 C37 172.5(11) . . . . no
Ni1 N1 C7 C6 6.4(7) . . . . no
Ni1 N1 C7 C24 -178.0(4) . . . . no
C8 N1 C7 C6 176.8(4) . . . . no
C8 N1 C7 C24 -7.6(7) . . . . no
Ni1 N1 C8 C9 -22.5(5) . . . . no
C7 N1 C8 C9 165.7(4) . . . . no
Ni1 N2 C9 C8 -34.7(5) . . . . no
C10 N2 C9 C8 146.8(4) . . . . no
Ni1 N2 C10 C11 -3.8(7) . . . . no
Ni1 N2 C10 C30 175.0(3) . . . . no
C9 N2 C10 C11 174.4(4) . . . . no
C9 N2 C10 C30 -6.7(7) . . . . no
C19 N3 C18 C17 -178.8(5) . . . . no
C23 N3 C18 C17 -58.7(7) . . . . no
C18 N3 C19 C20 -172.6(5) . . . . no
C23 N3 C19 C20 64.9(7) . . . . no
C18 N3 C23 C22 175.9(5) . . . . no
C19 N3 C23 C22 -64.2(7) . . . . no
C38 N4 C37 C36 158.5(12) . . . . no
C42 N4 C37 C36 -80.0(19) . . . . no
C37 N4 C38 C39 -174.3(12) . . . . no
C42 N4 C38 C39 61.7(19) . . . . no
C37 N4 C42 C41 175.1(17) . . . . no
C38 N4 C42 C41 -64(2) . . . . no
O1 C1 C2 C3 -177.5(5) . . . . no
C6 C1 C2 C3 2.1(7) . . . . no
O1 C1 C6 C5 177.0(4) . . . . no
O1 C1 C6 C7 -3.8(7) . . . . no
C2 C1 C6 C5 -2.6(7) . . . . no
C2 C1 C6 C7 176.6(4) . . . . no
C1 C2 C3 O3 178.5(5) . . . . no
C1 C2 C3 C4 0.0(8) . . . . no
O3 C3 C4 C5 179.9(4) . . . . no
C2 C3 C4 C5 -1.6(8) . . . . no
C3 C4 C5 C6 1.0(8) . . . . no
C4 C5 C6 C1 1.1(7) . . . . no
C4 C5 C6 C7 -178.1(5) . . . . no
C1 C6 C7 N1 2.0(7) . . . . no
C1 C6 C7 C24 -173.8(4) . . . . no
C5 C6 C7 N1 -178.8(4) . . . . no
C5 C6 C7 C24 5.4(7) . . . . no
N1 C7 C24 C25 -87.2(6) . . . . no
N1 C7 C24 C29 95.4(6) . . . . no
C6 C7 C24 C25 88.7(6) . . . . no
C6 C7 C24 C29 -88.7(6) . . . . no
N1 C8 C9 N2 35.9(5) . . . . no
N2 C10 C11 C12 177.2(5) . . . . no
N2 C10 C11 C16 -5.3(7) . . . . no
C30 C10 C11 C12 -1.7(7) . . . . no
C30 C10 C11 C16 175.8(5) . . . . no
N2 C10 C30 C31 86.6(6) . . . . no
N2 C10 C30 C35 -97.3(6) . . . . no
C11 C10 C30 C31 -94.5(6) . . . . no
C11 C10 C30 C35 81.6(6) . . . . no
C10 C11 C12 C13 179.1(5) . . . . no
C16 C11 C12 C13 1.4(8) . . . . no
C10 C11 C16 O2 -1.6(8) . . . . no
C10 C11 C16 C15 179.3(5) . . . . no
C12 C11 C16 O2 176.0(5) . . . . no
C12 C11 C16 C15 -3.1(7) . . . . no
C11 C12 C13 C14 1.7(9) . . . . no
C12 C13 C14 O4 -168.6(8) . . . . no
C12 C13 C14 C15 -3.3(10) . . . . no
O4 C14 C15 C16 168.1(8) . . . . no
C13 C14 C15 C16 1.6(10) . . . . no
C14 C15 C16 O2 -177.5(6) . . . . no
C14 C15 C16 C11 1.6(9) . . . . no
O3 C17 C18 N3 -57.0(7) . . . . no
N3 C19 C20 C21 -59.5(8) . . . . no
C19 C20 C21 C22 54.2(9) . . . . no
C20 C21 C22 C23 -53.7(9) . . . . no
C21 C22 C23 N3 59.6(7) . . . . no
C7 C24 C25 C26 -176.9(5) . . . . no
C29 C24 C25 C26 0.5(8) . . . . no
C7 C24 C29 C28 178.6(5) . . . . no
C25 C24 C29 C28 1.3(8) . . . . no
C24 C25 C26 C27 -1.6(10) . . . . no
C25 C26 C27 C28 0.8(11) . . . . no
C26 C27 C28 C29 1.1(11) . . . . no
C27 C28 C29 C24 -2.1(10) . . . . no
C10 C30 C31 C32 177.6(6) . . . . no
C35 C30 C31 C32 1.5(9) . . . . no
C10 C30 C35 C34 -177.7(6) . . . . no
C31 C30 C35 C34 -1.5(9) . . . . no
C30 C31 C32 C33 -0.9(11) . . . . no
C31 C32 C33 C34 0.3(12) . . . . no
C32 C33 C34 C35 -0.3(12) . . . . no
C33 C34 C35 C30 0.9(11) . . . . no
O4 C36 C37 N4 -178.2(12) . . . . no
N4 C38 C39 C40 -58.6(18) . . . . no
C38 C39 C40 C41 55(2) . . . . no
C39 C40 C41 C42 -58(3) . . . . no
C40 C41 C42 N4 63(3) . . . . no
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
Ni1 C3 3.906(5) . 2_676 no
Ni1 C4 3.474(5) . 2_676 no
Ni1 C5 3.380(5) . 2_676 no
Ni1 C6 3.737(5) . 2_676 no
Ni1 C9 3.894(5) . 2_666 no
O1 O2 2.444(5) . . no
O1 N1 2.701(5) . . no
O1 C7 2.917(6) . . no
O2 N2 2.686(5) . . no
O2 C10 2.918(6) . . no
O3 C35 3.369(7) . 2_676 no
O3 N3 2.882(6) . . no
O4 C26 3.327(11) . 1_455 no
O94 C936 3.31(2) . 2_576 no
O94 C27 3.014(13) . 1_455 no
O94 C26 3.080(11) . 1_455 no
N1 N2 2.560(6) . . no
N1 C1 2.897(6) . . no
N1 C9 2.413(7) . . no
N2 C4 3.439(7) . 2_676 no
N2 C8 2.384(7) . . no
N2 C16 2.890(7) . . no
C4 C38 3.464(17) . 1_655 no
C4 C10 3.524(7) . 2_676 no
C4 C11 3.581(7) . 2_676 no
C5 C25 3.457(7) . . no
C5 C29 3.395(7) . . no
C8 C25 3.426(7) . . no
C8 C29 3.445(8) . . no
C9 C31 3.343(8) . . no
C9 C35 3.585(8) . . no
C12 C31 3.577(8) . . no
C12 C35 3.344(8) . . no
C15 C937 3.381(16) . . no
C21 C26 3.424(10) . 4_565 no
C936 C936 2.786(17) . 2_576 no
_iucr_refine_instruction_details_constraints
;
#
# Punched on 06/03/17 at 12:58:34
#
#LIST 12
BLOCK SCALE X'S, U'S
CONT O(4,OCC) N(4,OCC) C(36,OCC) UNTIL C(42)
CONT O(94,OCC) N(94,OCC) C(936,OCC) UNTIL C(942)
EQUIV O(4,OCC) N(4,OCC) C(36,OCC) UNTIL C(42)
CONT O(94,OCC) N(94,OCC) C(936,OCC) UNTIL C(942)
WEIGHT -1 O(94,OCC) N(94,OCC) C(936,OCC) UNTIL C(942)
RIDE C ( 2,X'S) H( 21,X'S)
RIDE C ( 4,X'S) H( 41,X'S)
RIDE C ( 5,X'S) H( 51,X'S)
RIDE C ( 8,X'S) H( 81,X'S) H( 82,X'S)
RIDE C ( 9,X'S) H( 91,X'S) H( 92,X'S)
RIDE C ( 12,X'S) H( 121,X'S)
RIDE C ( 13,X'S) H( 131,X'S)
RIDE C ( 15,X'S) H( 151,X'S)
RIDE C ( 17,X'S) H( 171,X'S) H( 172,X'S)
RIDE C ( 18,X'S) H( 181,X'S) H( 182,X'S)
RIDE C ( 19,X'S) H( 191,X'S) H( 192,X'S)
RIDE C ( 20,X'S) H( 201,X'S) H( 202,X'S)
RIDE C ( 21,X'S) H( 211,X'S) H( 212,X'S)
RIDE C ( 22,X'S) H( 221,X'S) H( 222,X'S)
RIDE C ( 23,X'S) H( 231,X'S) H( 232,X'S)
RIDE C ( 25,X'S) H( 251,X'S)
RIDE C ( 26,X'S) H( 261,X'S)
RIDE C ( 27,X'S) H( 271,X'S)
RIDE C ( 28,X'S) H( 281,X'S)
RIDE C ( 29,X'S) H( 291,X'S)
RIDE C ( 31,X'S) H( 311,X'S)
RIDE C ( 32,X'S) H( 321,X'S)
RIDE C ( 33,X'S) H( 331,X'S)
RIDE C ( 34,X'S) H( 341,X'S)
RIDE C ( 35,X'S) H( 351,X'S)
RIDE C ( 36,X'S) H( 361,X'S) H( 362,X'S)
RIDE C ( 37,X'S) H( 371,X'S) H( 372,X'S)
RIDE C ( 38,X'S) H( 381,X'S) H( 382,X'S)
RIDE C ( 39,X'S) H( 391,X'S) H( 392,X'S)
RIDE C ( 40,X'S) H( 401,X'S) H( 402,X'S)
RIDE C ( 41,X'S) H( 411,X'S) H( 412,X'S)
RIDE C ( 42,X'S) H( 421,X'S) H( 422,X'S)
RIDE C ( 936,X'S) H( 9361,X'S) H( 9362,X'S)
RIDE C ( 937,X'S) H( 9371,X'S) H( 9372,X'S)
RIDE C ( 938,X'S) H( 9381,X'S) H( 9382,X'S)
RIDE C ( 939,X'S) H( 9391,X'S) H( 9392,X'S)
RIDE C ( 940,X'S) H( 9401,X'S) H( 9402,X'S)
RIDE C ( 941,X'S) H( 9411,X'S) H( 9412,X'S)
RIDE C ( 942,X'S) H( 9421,X'S) H( 9422,X'S)
END
;
_iucr_refine_instruction_details_restraints
;
#
# Punched on 06/03/17 at 12:58:34
#
#LIST 16
DIST 0.0, .01 = MEAN C(14) TO O(4), C(14) TO O(94)
DIST 0.0, .01 = MEAN O(4) TO C(36), O(94) TO C(936)
DIST 0.0, .01 = MEAN C(36) TO C(37), C(936) TO C(937)
DIST 1.45, .01 = C(37) TO N(4), C(937) TO N(94)
DIST 1.45, .01 = N(4) TO C(38), N(94) TO C(938)
DIST 1.54, .01 = C(38) TO C(39), C(938) TO C(939)
DIST 1.54, .01 = C(39) TO C(40), C(939) TO C(940)
DIST 1.54, .01 = C(40) TO C(41), C(940) TO C(941)
DIST 1.54, .01 = C(41) TO C(42), C(941) TO C(942)
DIST 1.45, .01 = N(4) TO C(42), N(94) TO C(942)
REM
ANGLE 109, 2 = C(37) TO N(4) TO C(38)
ANGLE 109, 2 = C(37) TO N(4) TO C(42)
ANGLE 109, 2 = C(38) TO N(4) TO C(42)
ANGLE 109, 2 = N(4) TO C(38) TO C(39)
ANGLE 109, 2 = C(38) TO C(39) TO C(40)
ANGLE 109, 2 = C(39) TO C(40) TO C(41)
ANGLE 109, 2 = C(40) TO C(41) TO C(42)
ANGLE 109, 2 = C(41) TO C(42) TO N(4)
REM
ANGLE 109, 2 = C(937) TO N(94) TO C(938)
ANGLE 109, 2 = C(937) TO N(94) TO C(942)
ANGLE 109, 2 = C(938) TO N(94) TO C(942)
ANGLE 109, 2 = N(94) TO C(938) TO C(939)
ANGLE 109, 2 = C(938) TO C(939) TO C(940)
ANGLE 109, 2 = C(939) TO C(940) TO C(941)
ANGLE 109, 2 = C(940) TO C(941) TO C(942)
ANGLE 109, 2 = C(941) TO C(942) TO N(94)
REM
U(IJ) 0.0, .02 = C(38) TO C(938)
U(IJ) 0.0, .02 = C(39) TO C(939)
U(IJ) 0.0, .02 = C(40) TO C(940)
U(IJ) 0.0, .02 = C(41) TO C(941)
U(IJ) 0.0, .02 = C(42) TO C(942)
REM
U(IJ) 0.0, .02 = O(4) TO O(94)
U(IJ) 0.0, .02 = C(36) TO C(936)
U(IJ) 0.0, .02 = C(37) TO C(937)
U(IJ) 0.0, .02 = N(4) TO N(94)
REM
U(IJ) 0.0, .01 = C(1) TO O(1)
U(IJ) 0.0, .01 = C(1) TO C(2)
U(IJ) 0.0, .01 = C(1) TO C(6)
REM
LIMIT C(40,X)
REM HREST START (DO NOT REMOVE THIS LINE)
REM HREST END (DO NOT REMOVE THIS LINE)
END
;
# Manually omitted reflections
loop_
_oxford_refln_omitted_index_h
_oxford_refln_omitted_index_k
_oxford_refln_omitted_index_l
_oxford_refln_omitted_flag
_oxford_refln_omitted_details
-15 2 8 x .
#===END
#######################################################################
#
# 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_ral1702BSNQ
_audit_block_doi 10.5517/ccdc.csd.cc20998x
_database_code_depnum_ccdc_archive 'CCDC 1855978'
loop_
_audit_author_name
_audit_author_address
'Anthony Willis'
;Australian National University
Australia
;
_audit_update_record
;
2018-07-16 deposited with the CCDC. 2020-03-16 downloaded from the CCDC.
;
_audit_creation_date 17-01-18
_audit_creation_method CRYSTALS_ver_14.40
_oxford_structure_analysis_title 'Z:\ral1702BSNQ\Tony_ral1702BSNQ_ At 12: 9 on'
_chemical_name_systematic ?
_chemical_melting_point ?
_cell_length_a 12.8742(1)
_cell_length_b 9.3175(1)
_cell_length_c 25.5985(2)
_cell_angle_alpha 90
_cell_angle_beta 98.4790(7)
_cell_angle_gamma 90
_cell_volume 3037.11(5)
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 1 21/n 1 '
_symmetry_space_group_name_Hall '-P 2yn'
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
-x+1/2,y+1/2,-z+1/2
x+1/2,-y+1/2,z+1/2
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0181 0.0091 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0311 0.0180 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Ni -3.0029 0.5091 12.8376 3.8785 7.2920 0.2565 4.4438 12.1763 2.3800 66.3421
1.0341 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0492 0.0322 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
S 0.3331 0.5567 6.9053 1.4679 5.2034 22.2151 1.4379 0.2536 1.5863 56.1720
0.8669 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
_cell_formula_units_Z 4
# Given Formula = C31 H36 N2 Ni1 O8 S1
# Dc = 1.43 Fooo = 1376.00 Mu = 20.18 M = 655.41
# Found Formula = C31 H36 N2 Ni1 O8 S1
# Dc = 1.43 FOOO = 1376.00 Mu = 20.18 M = 655.41
_chemical_formula_sum 'C31 H36 N2 Ni O8 S'
_chemical_formula_moiety 'C29 H24 N2 Ni O4, C2 H6 O S, 3(H2 O)'
_chemical_compound_source ' from U of Wollongong'
_chemical_formula_weight 655.41
_cell_measurement_reflns_used 26974
_cell_measurement_theta_min 3
_cell_measurement_theta_max 74
_cell_measurement_temperature 150
_exptl_crystal_description block
_exptl_crystal_colour green
_exptl_crystal_size_min 0.092
_exptl_crystal_size_mid 0.133
_exptl_crystal_size_max 0.187
_exptl_crystal_density_diffrn 1.433
_exptl_crystal_density_meas ?
_exptl_crystal_density_method 'not measured'
# Non-dispersive F(000):
_exptl_crystal_F_000 1376
_exptl_absorpt_coefficient_mu 2.018
# Sheldrick geometric approximatio 0.76 0.83
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro version 1.171.38.43 (Rigaku Oxford Diffraction, 2016)
(Release 29 April 2016; compiled 27 May 2016,16:53)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min 0.73
_exptl_absorpt_correction_T_max 0.83
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
#_diffrn_ambient_temperature 150.01(10)
_diffrn_ambient_environment N~2~
_diffrn_source 'micro-focus sealed X-ray tube'
_diffrn_source_type 'SuperNova (Cu) X-ray Source'
_diffrn_radiation_probe x-ray
_diffrn_radiation_type 'Cu K\a'
_diffrn_radiation_wavelength 1.54184
_diffrn_radiation_monochromator mirror
_diffrn_measurement_device 'four-circle diffractometer'
_diffrn_measurement_device_type 'SuperNova, Dual, Cu at zero, EosS2'
_diffrn_detector 'CCD plate'
_diffrn_detector_type EosS2
_diffrn_measurement_method '\w scans'
# If a reference occurs more than once, delete the author
# and date from subsequent references.
_computing_data_collection 'CrysAlisPro 1.171.38.43 (Rigaku OD, 2016)'
_computing_cell_refinement 'CrysAlisPro 1.171.38.43 (Rigaku OD, 2016)'
_computing_data_reduction 'CrysAlisPro 1.171.38.43 (Rigaku OD, 2016)'
_computing_structure_solution 'SIR92 (Altomare et al., 1994)'
_computing_structure_refinement 'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material 'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics 'PLATON (Spek, 2008)'
_diffrn_standards_interval_time .
_diffrn_standards_interval_count .
_diffrn_standards_number 0
_diffrn_standards_decay_% ?
_diffrn_ambient_temperature 150
_diffrn_reflns_number 44751
_reflns_number_total 6155
_diffrn_reflns_av_R_equivalents 0.027
_diffrn_reflns_av_sigmaI/netI 0.0340
# Number of reflections without Friedels Law is 0
# Number of reflections with Friedels Law is 6155
# Theoretical number of reflections is about 12304
_diffrn_reflns_theta_min 3.491
_diffrn_reflns_theta_max 73.851
_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full 73.851
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_limit_h_min -16
_diffrn_reflns_limit_h_max 15
_diffrn_reflns_limit_k_min -11
_diffrn_reflns_limit_k_max 11
_diffrn_reflns_limit_l_min -31
_diffrn_reflns_limit_l_max 28
_reflns_limit_h_min -16
_reflns_limit_h_max 15
_reflns_limit_k_min 0
_reflns_limit_k_max 11
_reflns_limit_l_min 0
_reflns_limit_l_max 31
_oxford_diffrn_Wilson_B_factor 1.79
_oxford_diffrn_Wilson_scale 0.11
_atom_sites_solution_primary direct #heavy,direct,difmap,geom
# _atom_sites_solution_secondary difmap
_atom_sites_solution_hydrogens difmap
_refine_diff_density_min -0.26
_refine_diff_density_max 0.37
# The current dictionary definitions do not cover the
# situation where the reflections used for refinement were
# selected by a user-defined sigma threshold
# The values actually used during refinement
_oxford_reflns_threshold_expression_ref I>-10.0\s(I)
_refine_ls_number_reflns 6155
_refine_ls_number_restraints 3
_refine_ls_number_parameters 413
_oxford_refine_ls_R_factor_ref 0.0313
_refine_ls_wR_factor_ref 0.0794
_refine_ls_goodness_of_fit_ref 0.9963
_refine_ls_shift/su_max 0.0062995
_refine_ls_shift/su_mean 0.0003569
# The values computed with all filters except I/sigma
_oxford_reflns_number_all 6155
_refine_ls_R_factor_all 0.0313
_refine_ls_wR_factor_all 0.0794
# The values computed with a 2 sigma cutoff - a la SHELX
_reflns_threshold_expression I>2.0\s(I)
_reflns_number_gt 5799
_refine_ls_R_factor_gt 0.0298
_refine_ls_wR_factor_gt 0.0783
# choose from: rm (reference molecule of known chirality),
# ad (anomolous dispersion - Flack), rmad (rm and ad),
# syn (from synthesis), unk (unknown) or . (not applicable).
_chemical_absolute_configuration .
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type full
_refine_ls_hydrogen_treatment mixed #undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme calc
_refine_ls_weighting_details
;
Method= Modified Sheldrick
w=1/[\s^2^(F^2^) + ( 0.04P)^2^ + 1.88P]
,where P=(max(Fo^2^,0) + 2Fc^2^)/3
;
_refine_special_details
# see also _refine_ls_hydrogen for refinement keywords.
;
The H atoms were all located in a difference map, but
those bonded to C
were repositioned geometrically.
The H atoms were initially refined with soft restraints on the
bond lengths and angles to regularise their geometry
(C---H in the range 0.93--0.98\%A, O---H = 0.83\%A) and with
U~iso~(H) in the range 1.2-1.5 times U~eq~ of the parent atom,
after which the positions were refined with riding constraints
and the displacement parameters were held fixed.
Finally the positions of the H atoms bonded to O were also allowed
to refine freely, but with restraints on O---H angle and H---O---H
angle for O8 only.
The largest features in the
final difference electron density map are located
near O8 and then midway between bonded C atoms.
The former might suggest some disorder in the H atom positions about O8.
;
# Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3
# Replace last . with number of unfound hydrogen atoms attached to an atom.
# ..._refinement_flags_...
# . no refinement constraints S special position constraint on site
# G rigid group refinement of site R riding atom
# D distance or angle restraint on site T thermal displacement constraints
# U Uiso or Uij restraint (rigid bond) P partial occupancy constraint
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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
Ni1 Ni 0.830485(17) 0.74316(2) 0.389244(8) 0.0172 1.0000 Uani . . . . . .
S1 S 0.31988(3) 0.10513(4) 0.301613(15) 0.0284 1.0000 Uani . . . . . .
O1 O 0.81379(7) 0.71768(11) 0.45874(4) 0.0208 1.0000 Uani . . . . . .
O2 O 0.69048(7) 0.69830(11) 0.37774(4) 0.0219 1.0000 Uani . . . . . .
O3 O 0.90721(8) 0.55431(12) 0.63452(4) 0.0247 1.0000 Uani . . . . . .
O4 O 0.33747(8) 0.74574(12) 0.30630(4) 0.0246 1.0000 Uani . . . . . .
O5 O 0.30358(8) 0.25808(11) 0.28052(4) 0.0268 1.0000 Uani . . . . . .
O6 O 0.29490(9) 0.47793(14) 0.35052(4) 0.0287 1.0000 Uani . . . . . .
O7 O 0.54997(14) 0.62221(18) 0.56640(6) 0.0529 1.0000 Uani . . . . . .
O8 O 0.59443(14) 0.5932(3) 0.46554(7) 0.0885 1.0000 Uani D . . . . .
N1 N 0.96849(9) 0.81010(13) 0.40754(4) 0.0204 1.0000 Uani . . . . . .
N2 N 0.83966(9) 0.74206(12) 0.31606(5) 0.0198 1.0000 Uani . . . . . .
C1 C 0.88853(10) 0.68850(15) 0.49796(5) 0.0181 1.0000 Uani . . . . . .
C2 C 0.85818(10) 0.63890(15) 0.54545(5) 0.0195 1.0000 Uani . . . . . .
C3 C 0.93291(11) 0.60398(15) 0.58806(5) 0.0201 1.0000 Uani . . . . . .
C4 C 1.04053(11) 0.61664(16) 0.58510(5) 0.0230 1.0000 Uani . . . . . .
C5 C 1.07067(10) 0.66862(16) 0.53964(5) 0.0219 1.0000 Uani . . . . . .
C6 C 0.99728(10) 0.70902(15) 0.49535(5) 0.0189 1.0000 Uani . . . . . .
C7 C 1.03148(10) 0.78256(15) 0.45134(5) 0.0189 1.0000 Uani . . . . . .
C8 C 1.00192(11) 0.91008(17) 0.36854(6) 0.0263 1.0000 Uani . . . . . .
C9 C 1.02234(12) 0.8321(2) 0.31865(6) 0.0328 1.0000 Uani . . . . . .
C10 C 0.94671(11) 0.70736(18) 0.30520(6) 0.0261 1.0000 Uani . . . . . .
C11 C 0.76192(11) 0.75150(14) 0.27708(5) 0.0183 1.0000 Uani . . . . . .
C12 C 0.65332(11) 0.76151(14) 0.28565(5) 0.0184 1.0000 Uani . . . . . .
C13 C 0.57262(11) 0.79533(16) 0.24365(5) 0.0220 1.0000 Uani . . . . . .
C14 C 0.46807(11) 0.79266(16) 0.24916(5) 0.0231 1.0000 Uani . . . . . .
C15 C 0.44021(11) 0.75148(15) 0.29808(5) 0.0201 1.0000 Uani . . . . . .
C16 C 0.51596(11) 0.71948(15) 0.34023(5) 0.0203 1.0000 Uani . . . . . .
C17 C 0.62350(11) 0.72734(14) 0.33553(5) 0.0182 1.0000 Uani . . . . . .
C18 C 1.14433(10) 0.83069(15) 0.45855(5) 0.0196 1.0000 Uani . . . . . .
C19 C 1.17710(11) 0.95421(16) 0.48663(6) 0.0245 1.0000 Uani . . . . . .
C20 C 1.28270(12) 0.99130(18) 0.49541(6) 0.0300 1.0000 Uani . . . . . .
C21 C 1.35630(12) 0.90245(19) 0.47730(6) 0.0328 1.0000 Uani . . . . . .
C22 C 1.32448(12) 0.77832(19) 0.44986(7) 0.0325 1.0000 Uani . . . . . .
C23 C 1.21848(12) 0.74356(16) 0.43960(6) 0.0262 1.0000 Uani . . . . . .
C24 C 0.78195(10) 0.74697(15) 0.22065(5) 0.0186 1.0000 Uani . . . . . .
C25 C 0.82674(12) 0.86302(16) 0.19810(6) 0.0241 1.0000 Uani . . . . . .
C26 C 0.84286(12) 0.85773(17) 0.14557(6) 0.0262 1.0000 Uani . . . . . .
C27 C 0.81548(11) 0.73649(17) 0.11549(5) 0.0241 1.0000 Uani . . . . . .
C28 C 0.77104(11) 0.62026(17) 0.13768(6) 0.0261 1.0000 Uani . . . . . .
C29 C 0.75350(11) 0.62599(16) 0.18997(5) 0.0237 1.0000 Uani . . . . . .
C30 C 0.44690(12) 0.10249(19) 0.33961(7) 0.0338 1.0000 Uani . . . . . .
C31 C 0.24541(15) 0.0943(2) 0.35471(9) 0.0530 1.0000 Uani . . . . . .
H1 H 0.8454(16) 0.549(2) 0.6340(8) 0.0367 1.0000 Uiso . . . . . .
H2 H 0.2973(17) 0.756(2) 0.2791(9) 0.0380 1.0000 Uiso . . . . . .
H3 H 0.3033(17) 0.554(3) 0.3384(9) 0.0434 1.0000 Uiso . . . . . .
H4 H 0.3032(16) 0.416(2) 0.3261(9) 0.0436 1.0000 Uiso . . . . . .
H5 H 0.597(2) 0.580(3) 0.5902(11) 0.0785 1.0000 Uiso . . . . . .
H6 H 0.510(2) 0.568(3) 0.5598(13) 0.0796 1.0000 Uiso . . . . . .
H7 H 0.646(2) 0.624(4) 0.4556(12) 0.1318 1.0000 Uiso D . . . . .
H8 H 0.595(3) 0.610(4) 0.4965(8) 0.1330 1.0000 Uiso D . . . . .
H21 H 0.7872 0.6288 0.5475 0.0225 1.0000 Uiso R . . . . .
H41 H 1.0913 0.5900 0.6143 0.0281 1.0000 Uiso R . . . . .
H51 H 1.1425 0.6769 0.5378 0.0256 1.0000 Uiso R . . . . .
H81 H 1.0642 0.9628 0.3839 0.0308 1.0000 Uiso R . . . . .
H82 H 0.9442 0.9786 0.3593 0.0307 1.0000 Uiso R . . . . .
H91 H 1.0923 0.7960 0.3230 0.0396 1.0000 Uiso R . . . . .
H92 H 1.0160 0.8996 0.2895 0.0387 1.0000 Uiso R . . . . .
H101 H 0.9708 0.6239 0.3269 0.0298 1.0000 Uiso R . . . . .
H102 H 0.9450 0.6809 0.2682 0.0306 1.0000 Uiso R . . . . .
H131 H 0.5906 0.8211 0.2106 0.0265 1.0000 Uiso R . . . . .
H141 H 0.4168 0.8197 0.2206 0.0278 1.0000 Uiso R . . . . .
H161 H 0.4959 0.6943 0.3729 0.0249 1.0000 Uiso R . . . . .
H191 H 1.1274 1.0115 0.4997 0.0283 1.0000 Uiso R . . . . .
H201 H 1.3034 1.0764 0.5140 0.0363 1.0000 Uiso R . . . . .
H211 H 1.4284 0.9254 0.4837 0.0385 1.0000 Uiso R . . . . .
H221 H 1.3746 0.7163 0.4384 0.0400 1.0000 Uiso R . . . . .
H231 H 1.1965 0.6612 0.4208 0.0310 1.0000 Uiso R . . . . .
H251 H 0.8454 0.9457 0.2183 0.0284 1.0000 Uiso R . . . . .
H261 H 0.8720 0.9360 0.1304 0.0317 1.0000 Uiso R . . . . .
H271 H 0.8269 0.7343 0.0810 0.0278 1.0000 Uiso R . . . . .
H281 H 0.7533 0.5371 0.1177 0.0310 1.0000 Uiso R . . . . .
H291 H 0.7223 0.5479 0.2053 0.0291 1.0000 Uiso R . . . . .
H301 H 0.4960 0.1147 0.3153 0.0510 1.0000 Uiso R . . . . .
H302 H 0.4498 0.1801 0.3649 0.0504 1.0000 Uiso R . . . . .
H303 H 0.4560 0.0107 0.3572 0.0511 1.0000 Uiso R . . . . .
H311 H 0.1739 0.1125 0.3397 0.0796 1.0000 Uiso R . . . . .
H312 H 0.2717 0.1663 0.3809 0.0799 1.0000 Uiso R . . . . .
H313 H 0.2542 -0.0011 0.3681 0.0787 1.0000 Uiso R . . . . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Ni1 0.01418(12) 0.02512(14) 0.01250(12) 0.00157(8) 0.00285(9) -0.00195(8)
S1 0.02611(18) 0.02788(19) 0.02915(19) -0.00140(14) -0.00308(14) -0.00290(14)
O1 0.0150(4) 0.0330(5) 0.0144(4) 0.0016(4) 0.0022(3) -0.0015(4)
O2 0.0171(4) 0.0344(5) 0.0139(4) 0.0053(4) 0.0009(3) -0.0039(4)
O3 0.0226(5) 0.0377(6) 0.0142(4) 0.0038(4) 0.0038(4) -0.0015(4)
O4 0.0160(5) 0.0378(6) 0.0198(5) 0.0045(4) 0.0019(4) 0.0006(4)
O5 0.0252(5) 0.0310(6) 0.0233(5) 0.0024(4) 0.0006(4) -0.0024(4)
O6 0.0304(6) 0.0306(6) 0.0268(5) 0.0005(5) 0.0098(4) -0.0046(5)
O7 0.0626(10) 0.0589(10) 0.0339(7) -0.0066(7) -0.0038(7) 0.0074(7)
O8 0.0552(10) 0.163(2) 0.0510(9) 0.0241(12) 0.0205(8) -0.0408(12)
N1 0.0183(5) 0.0266(6) 0.0170(5) 0.0020(5) 0.0049(4) -0.0031(5)
N2 0.0171(5) 0.0251(6) 0.0178(5) 0.0015(4) 0.0045(4) -0.0001(4)
C1 0.0180(6) 0.0214(6) 0.0147(6) -0.0021(5) 0.0016(5) -0.0010(5)
C2 0.0165(6) 0.0261(7) 0.0164(6) -0.0013(5) 0.0042(5) -0.0018(5)
C3 0.0238(7) 0.0235(7) 0.0133(6) -0.0009(5) 0.0038(5) -0.0013(5)
C4 0.0203(6) 0.0311(8) 0.0164(6) 0.0004(5) -0.0010(5) -0.0009(5)
C5 0.0167(6) 0.0291(7) 0.0196(6) -0.0009(6) 0.0016(5) -0.0025(5)
C6 0.0179(6) 0.0237(7) 0.0154(6) -0.0014(5) 0.0033(5) -0.0018(5)
C7 0.0171(6) 0.0230(6) 0.0174(6) -0.0029(5) 0.0045(5) -0.0021(5)
C8 0.0201(7) 0.0362(8) 0.0230(7) 0.0086(6) 0.0040(5) -0.0064(6)
C9 0.0205(7) 0.0576(11) 0.0216(7) 0.0072(7) 0.0071(5) -0.0049(7)
C10 0.0202(7) 0.0412(9) 0.0179(6) 0.0025(6) 0.0056(5) 0.0058(6)
C11 0.0222(7) 0.0182(6) 0.0150(6) 0.0016(5) 0.0048(5) -0.0012(5)
C12 0.0199(7) 0.0210(6) 0.0145(6) 0.0008(5) 0.0032(5) -0.0017(5)
C13 0.0244(7) 0.0269(7) 0.0150(6) 0.0037(5) 0.0037(5) -0.0001(5)
C14 0.0217(7) 0.0300(7) 0.0167(6) 0.0043(5) -0.0003(5) 0.0009(6)
C15 0.0177(6) 0.0234(7) 0.0193(7) 0.0001(5) 0.0028(5) -0.0006(5)
C16 0.0196(6) 0.0266(7) 0.0152(6) 0.0026(5) 0.0038(5) -0.0015(5)
C17 0.0194(6) 0.0200(6) 0.0149(6) 0.0008(5) 0.0019(5) -0.0010(5)
C18 0.0172(6) 0.0261(7) 0.0161(6) 0.0013(5) 0.0039(5) -0.0031(5)
C19 0.0233(7) 0.0267(7) 0.0240(7) -0.0028(6) 0.0056(5) -0.0021(6)
C20 0.0288(8) 0.0330(8) 0.0282(7) -0.0046(6) 0.0037(6) -0.0108(6)
C21 0.0187(7) 0.0464(10) 0.0337(8) -0.0022(7) 0.0048(6) -0.0108(6)
C22 0.0208(7) 0.0424(9) 0.0365(9) -0.0043(7) 0.0113(6) 0.0000(6)
C23 0.0228(7) 0.0300(8) 0.0272(7) -0.0076(6) 0.0085(6) -0.0043(6)
C24 0.0160(6) 0.0251(7) 0.0149(6) 0.0017(5) 0.0032(5) 0.0020(5)
C25 0.0303(7) 0.0229(7) 0.0210(7) -0.0009(5) 0.0098(6) -0.0003(6)
C26 0.0311(7) 0.0277(7) 0.0224(7) 0.0065(6) 0.0129(6) 0.0032(6)
C27 0.0214(7) 0.0384(8) 0.0134(6) 0.0018(5) 0.0053(5) 0.0055(6)
C28 0.0251(7) 0.0342(8) 0.0190(7) -0.0057(6) 0.0032(5) -0.0031(6)
C29 0.0242(7) 0.0278(7) 0.0200(7) 0.0007(6) 0.0055(5) -0.0045(6)
C30 0.0238(7) 0.0407(9) 0.0351(8) -0.0017(7) -0.0017(6) 0.0032(6)
C31 0.0356(10) 0.0595(13) 0.0682(14) 0.0333(11) 0.0216(9) 0.0024(9)
_refine_ls_extinction_coef 37(3)
_refine_ls_extinction_method 'Larson (1970), Equation 22'
_oxford_refine_ls_scale 3.24(3)
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Ni1 . O1 . 1.8385(9) yes
Ni1 . O2 . 1.8313(9) yes
Ni1 . N1 . 1.8761(11) yes
Ni1 . N2 . 1.8944(12) yes
S1 . O5 . 1.5274(11) yes
S1 . C30 . 1.7754(16) yes
S1 . C31 . 1.778(2) yes
O1 . C1 . 1.3126(16) yes
O2 . C17 . 1.3075(16) yes
O3 . C3 . 1.3618(16) yes
O3 . H1 . 0.79(2) no
O4 . C15 . 1.3707(17) yes
O4 . H2 . 0.81(2) no
O6 . H3 . 0.79(2) no
O6 . H4 . 0.87(2) no
O7 . H5 . 0.88(3) no
O7 . H6 . 0.72(3) no
O8 . H7 . 0.802(18) no
O8 . H8 . 0.807(18) no
N1 . C7 . 1.3087(18) yes
N1 . C8 . 1.4752(17) yes
N2 . C10 . 1.4813(17) yes
N2 . C11 . 1.3079(18) yes
C1 . C2 . 1.4086(18) yes
C1 . C6 . 1.4244(18) yes
C2 . C3 . 1.3827(18) yes
C2 . H21 . 0.928 no
C3 . C4 . 1.4036(19) yes
C4 . C5 . 1.3684(19) yes
C4 . H41 . 0.950 no
C5 . C6 . 1.4156(18) yes
C5 . H51 . 0.936 no
C6 . C7 . 1.4417(18) yes
C7 . C18 . 1.5056(17) yes
C8 . C9 . 1.526(2) yes
C8 . H81 . 0.972 no
C8 . H82 . 0.982 no
C9 . C10 . 1.522(2) yes
C9 . H91 . 0.953 no
C9 . H92 . 0.970 no
C10 . H101 . 0.979 no
C10 . H102 . 0.975 no
C11 . C12 . 1.4500(19) yes
C11 . C24 . 1.5048(18) yes
C12 . C13 . 1.4160(19) yes
C12 . C17 . 1.4226(18) yes
C13 . C14 . 1.3742(19) yes
C13 . H131 . 0.940 no
C14 . C15 . 1.4058(19) yes
C14 . H141 . 0.943 no
C15 . C16 . 1.3763(19) yes
C16 . C17 . 1.4091(19) yes
C16 . H161 . 0.941 no
C18 . C19 . 1.389(2) yes
C18 . C23 . 1.394(2) yes
C19 . C20 . 1.389(2) yes
C19 . H191 . 0.932 no
C20 . C21 . 1.388(2) yes
C20 . H201 . 0.942 no
C21 . C22 . 1.384(2) yes
C21 . H211 . 0.944 no
C22 . C23 . 1.389(2) yes
C22 . H221 . 0.945 no
C23 . H231 . 0.927 no
C24 . C25 . 1.3905(19) yes
C24 . C29 . 1.392(2) yes
C25 . C26 . 1.3914(19) yes
C25 . H251 . 0.939 no
C26 . C27 . 1.383(2) yes
C26 . H261 . 0.931 no
C27 . C28 . 1.385(2) yes
C27 . H271 . 0.917 no
C28 . C29 . 1.3911(19) yes
C28 . H281 . 0.938 no
C29 . H291 . 0.944 no
C30 . H301 . 0.956 no
C30 . H302 . 0.966 no
C30 . H303 . 0.965 no
C31 . H311 . 0.959 no
C31 . H312 . 0.973 no
C31 . H313 . 0.954 no
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O1 . Ni1 . O2 . 82.72(4) yes
O1 . Ni1 . N1 . 92.46(5) yes
O2 . Ni1 . N1 . 171.67(5) yes
O1 . Ni1 . N2 . 171.65(5) yes
O2 . Ni1 . N2 . 92.48(5) yes
N1 . Ni1 . N2 . 93.08(5) yes
O5 . S1 . C30 . 105.91(7) yes
O5 . S1 . C31 . 105.16(8) yes
C30 . S1 . C31 . 97.89(9) yes
Ni1 . O1 . C1 . 126.13(8) yes
Ni1 . O2 . C17 . 126.81(9) yes
C3 . O3 . H1 . 112.1(14) no
C15 . O4 . H2 . 111.9(15) no
H3 . O6 . H4 . 106(2) no
H5 . O7 . H6 . 104(3) no
H7 . O8 . H8 . 110.6(10) no
Ni1 . N1 . C7 . 126.37(10) yes
Ni1 . N1 . C8 . 113.64(9) yes
C7 . N1 . C8 . 119.87(11) yes
Ni1 . N2 . C10 . 112.47(9) yes
Ni1 . N2 . C11 . 127.00(10) yes
C10 . N2 . C11 . 119.99(12) yes
O1 . C1 . C2 . 117.56(12) yes
O1 . C1 . C6 . 123.44(12) yes
C2 . C1 . C6 . 118.96(12) yes
C1 . C2 . C3 . 120.58(12) yes
C1 . C2 . H21 . 118.9 no
C3 . C2 . H21 . 120.5 no
C2 . C3 . O3 . 122.58(12) yes
C2 . C3 . C4 . 121.01(12) yes
O3 . C3 . C4 . 116.40(12) yes
C3 . C4 . C5 . 118.78(12) yes
C3 . C4 . H41 . 120.3 no
C5 . C4 . H41 . 120.9 no
C4 . C5 . C6 . 122.40(12) yes
C4 . C5 . H51 . 118.6 no
C6 . C5 . H51 . 119.0 no
C1 . C6 . C5 . 118.12(12) yes
C1 . C6 . C7 . 121.07(12) yes
C5 . C6 . C7 . 120.50(12) yes
C6 . C7 . N1 . 122.73(12) yes
C6 . C7 . C18 . 116.50(12) yes
N1 . C7 . C18 . 120.75(12) yes
N1 . C8 . C9 . 111.66(13) yes
N1 . C8 . H81 . 110.5 no
C9 . C8 . H81 . 110.2 no
N1 . C8 . H82 . 106.8 no
C9 . C8 . H82 . 109.0 no
H81 . C8 . H82 . 108.6 no
C8 . C9 . C10 . 111.69(12) yes
C8 . C9 . H91 . 110.3 no
C10 . C9 . H91 . 108.6 no
C8 . C9 . H92 . 109.3 no
C10 . C9 . H92 . 110.0 no
H91 . C9 . H92 . 106.8 no
C9 . C10 . N2 . 111.88(13) yes
C9 . C10 . H101 . 109.8 no
N2 . C10 . H101 . 107.0 no
C9 . C10 . H102 . 109.6 no
N2 . C10 . H102 . 110.4 no
H101 . C10 . H102 . 108.1 no
N2 . C11 . C12 . 122.37(12) yes
N2 . C11 . C24 . 120.69(12) yes
C12 . C11 . C24 . 116.91(12) yes
C11 . C12 . C13 . 121.02(12) yes
C11 . C12 . C17 . 121.02(12) yes
C13 . C12 . C17 . 117.81(12) yes
C12 . C13 . C14 . 122.55(13) yes
C12 . C13 . H131 . 119.3 no
C14 . C13 . H131 . 118.2 no
C13 . C14 . C15 . 118.61(13) yes
C13 . C14 . H141 . 120.0 no
C15 . C14 . H141 . 121.4 no
C14 . C15 . O4 . 121.75(12) yes
C14 . C15 . C16 . 120.87(13) yes
O4 . C15 . C16 . 117.35(12) yes
C15 . C16 . C17 . 120.89(12) yes
C15 . C16 . H161 . 119.7 no
C17 . C16 . H161 . 119.4 no
C12 . C17 . C16 . 119.13(12) yes
C12 . C17 . O2 . 123.76(12) yes
C16 . C17 . O2 . 117.08(12) yes
C7 . C18 . C19 . 121.61(12) yes
C7 . C18 . C23 . 118.82(12) yes
C19 . C18 . C23 . 119.43(13) yes
C18 . C19 . C20 . 120.35(14) yes
C18 . C19 . H191 . 119.2 no
C20 . C19 . H191 . 120.5 no
C19 . C20 . C21 . 119.84(14) yes
C19 . C20 . H201 . 119.3 no
C21 . C20 . H201 . 120.9 no
C20 . C21 . C22 . 120.16(14) yes
C20 . C21 . H211 . 120.6 no
C22 . C21 . H211 . 119.2 no
C21 . C22 . C23 . 119.99(15) yes
C21 . C22 . H221 . 120.3 no
C23 . C22 . H221 . 119.7 no
C18 . C23 . C22 . 120.17(14) yes
C18 . C23 . H231 . 119.4 no
C22 . C23 . H231 . 120.5 no
C11 . C24 . C25 . 121.13(12) yes
C11 . C24 . C29 . 119.76(12) yes
C25 . C24 . C29 . 119.10(12) yes
C24 . C25 . C26 . 120.25(14) yes
C24 . C25 . H251 . 119.8 no
C26 . C25 . H251 . 119.9 no
C25 . C26 . C27 . 120.32(14) yes
C25 . C26 . H261 . 120.2 no
C27 . C26 . H261 . 119.5 no
C26 . C27 . C28 . 119.81(13) yes
C26 . C27 . H271 . 119.4 no
C28 . C27 . H271 . 120.8 no
C27 . C28 . C29 . 120.01(14) yes
C27 . C28 . H281 . 120.3 no
C29 . C28 . H281 . 119.7 no
C24 . C29 . C28 . 120.50(13) yes
C24 . C29 . H291 . 118.9 no
C28 . C29 . H291 . 120.6 no
S1 . C30 . H301 . 106.6 no
S1 . C30 . H302 . 107.3 no
H301 . C30 . H302 . 112.4 no
S1 . C30 . H303 . 107.8 no
H301 . C30 . H303 . 111.2 no
H302 . C30 . H303 . 111.2 no
S1 . C31 . H311 . 106.1 no
S1 . C31 . H312 . 108.4 no
H311 . C31 . H312 . 111.8 no
S1 . C31 . H313 . 106.2 no
H311 . C31 . H313 . 111.4 no
H312 . C31 . H313 . 112.6 no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_site_symmetry_D
_geom_hbond_atom_site_label_H
_geom_hbond_site_symmetry_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_angle_DHA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_publ_flag
O3 . H1 . O6 2_666 166(2) 0.80(2) 1.92(2) 2.702(2) yes
O4 . H2 . O5 3_555 173(2) 0.81(2) 1.85(2) 2.657(2) yes
O6 . H3 . O4 . 175(2) 0.79(2) 2.04(2) 2.827(2) yes
O6 . H4 . O5 . 168(2) 0.87(2) 1.88(2) 2.735(2) yes
O7 . H5 . O6 2_666 169(3) 0.89(3) 1.98(3) 2.851(2) yes
O7 . H6 . O8 2_666 173(3) 0.72(3) 2.06(3) 2.776(2) yes
O8 . H7 . O1 . 160(3) 0.80(2) 2.32(2) 3.081(2) yes
O8 . H7 . O2 . 136(3) 0.80(2) 2.26(2) 2.891(2) yes
O8 . H8 . O7 . 161(3) 0.81(2) 1.97(2) 2.739(2) yes
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 158.15(12) . . . . no
N1 Ni1 O1 C1 -28.68(12) . . . . no
O1 Ni1 O2 C17 159.79(11) . . . . no
N2 Ni1 O2 C17 -27.06(11) . . . . no
O1 Ni1 N1 C7 24.19(12) . . . . no
O1 Ni1 N1 C8 -151.79(10) . . . . no
N2 Ni1 N1 C7 -149.57(12) . . . . no
N2 Ni1 N1 C8 34.45(10) . . . . no
O2 Ni1 N2 C10 -153.25(10) . . . . no
O2 Ni1 N2 C11 18.29(12) . . . . no
N1 Ni1 N2 C10 32.96(10) . . . . no
N1 Ni1 N2 C11 -155.51(12) . . . . no
Ni1 O1 C1 C2 -164.97(10) . . . . no
Ni1 O1 C1 C6 17.21(19) . . . . no
Ni1 O2 C17 C12 19.04(19) . . . . no
Ni1 O2 C17 C16 -162.94(10) . . . . no
Ni1 N1 C7 C6 -8.1(2) . . . . no
Ni1 N1 C7 C18 173.56(10) . . . . no
C8 N1 C7 C6 167.71(13) . . . . no
C8 N1 C7 C18 -10.68(19) . . . . no
Ni1 N1 C8 C9 -73.51(13) . . . . no
C7 N1 C8 C9 110.22(14) . . . . no
Ni1 N2 C10 C9 -73.81(13) . . . . no
C11 N2 C10 C9 113.99(14) . . . . no
Ni1 N2 C11 C12 -1.38(19) . . . . no
Ni1 N2 C11 C24 -179.13(9) . . . . no
C10 N2 C11 C12 169.59(13) . . . . no
C10 N2 C11 C24 -8.17(19) . . . . no
O1 C1 C2 C3 178.96(13) . . . . no
C6 C1 C2 C3 -3.1(2) . . . . no
O1 C1 C6 C5 -177.75(13) . . . . no
O1 C1 C6 C7 8.7(2) . . . . no
C2 C1 C6 C5 4.5(2) . . . . no
C2 C1 C6 C7 -169.09(13) . . . . no
C1 C2 C3 O3 -179.33(13) . . . . no
C1 C2 C3 C4 -0.2(2) . . . . no
O3 C3 C4 C5 -178.78(13) . . . . no
C2 C3 C4 C5 2.0(2) . . . . no
C3 C4 C5 C6 -0.5(2) . . . . no
C4 C5 C6 C1 -2.7(2) . . . . no
C4 C5 C6 C7 170.87(14) . . . . no
C1 C6 C7 N1 -13.2(2) . . . . no
C1 C6 C7 C18 165.27(12) . . . . no
C5 C6 C7 N1 173.42(13) . . . . no
C5 C6 C7 C18 -8.13(19) . . . . no
N1 C7 C18 C19 99.07(16) . . . . no
N1 C7 C18 C23 -85.37(17) . . . . no
C6 C7 C18 C19 -79.42(17) . . . . no
C6 C7 C18 C23 96.14(15) . . . . no
N1 C8 C9 C10 35.16(17) . . . . no
C8 C9 C10 N2 38.09(17) . . . . no
N2 C11 C12 C13 169.44(13) . . . . no
N2 C11 C12 C17 -15.3(2) . . . . no
C24 C11 C12 C13 -12.73(19) . . . . no
C24 C11 C12 C17 162.58(12) . . . . no
N2 C11 C24 C25 -73.24(18) . . . . no
N2 C11 C24 C29 108.02(15) . . . . no
C12 C11 C24 C25 108.88(15) . . . . no
C12 C11 C24 C29 -69.86(17) . . . . no
C11 C12 C13 C14 173.80(13) . . . . no
C17 C12 C13 C14 -1.7(2) . . . . no
C11 C12 C17 O2 6.6(2) . . . . no
C11 C12 C17 C16 -171.42(12) . . . . no
C13 C12 C17 O2 -177.97(13) . . . . no
C13 C12 C17 C16 4.04(19) . . . . no
C12 C13 C14 C15 -1.5(2) . . . . no
C13 C14 C15 O4 -179.68(13) . . . . no
C13 C14 C15 C16 2.3(2) . . . . no
O4 C15 C16 C17 -177.96(12) . . . . no
C14 C15 C16 C17 0.1(2) . . . . no
C15 C16 C17 O2 178.54(13) . . . . no
C15 C16 C17 C12 -3.3(2) . . . . no
C7 C18 C19 C20 176.05(13) . . . . no
C23 C18 C19 C20 0.5(2) . . . . no
C7 C18 C23 C22 -174.11(14) . . . . no
C19 C18 C23 C22 1.6(2) . . . . no
C18 C19 C20 C21 -1.8(2) . . . . no
C19 C20 C21 C22 1.0(2) . . . . no
C20 C21 C22 C23 1.1(3) . . . . no
C21 C22 C23 C18 -2.4(2) . . . . no
C11 C24 C25 C26 -178.82(13) . . . . no
C29 C24 C25 C26 -0.1(2) . . . . no
C11 C24 C29 C28 179.73(13) . . . . no
C25 C24 C29 C28 1.0(2) . . . . no
C24 C25 C26 C27 -0.7(2) . . . . no
C25 C26 C27 C28 0.5(2) . . . . no
C26 C27 C28 C29 0.4(2) . . . . no
C27 C28 C29 C24 -1.1(2) . . . . no
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
Ni1 C28 3.7767(16) . 3_655 no
Ni1 C4 3.7558(15) . 2_766 no
S1 O4 3.3572(12) . 1_545 no
S1 C15 3.6479(15) . 1_545 no
S1 O4 3.4352(11) . 3_545 no
O1 O2 2.4252(14) . . no
O1 C20 3.2716(19) . 2_776 no
O1 N1 2.6825(15) . . no
O1 C7 2.9004(16) . . no
O1 O8 3.082(2) . . no
O1 C19 3.3567(18) . 2_776 no
O2 O8 2.891(2) . . no
O2 C11 2.9035(16) . . no
O2 C26 3.2457(19) . 3_645 no
O2 N2 2.6911(15) . . no
O3 C14 3.2528(17) . 4_565 no
O3 C10 3.3176(19) . 2_766 no
O3 O6 2.7021(16) . 2_666 no
O4 O6 2.8269(17) . . no
O4 O5 2.6571(14) . 3_555 no
O6 O7 2.851(2) . 2_666 no
O7 O8 2.776(3) . 2_666 no
O7 O8 2.739(2) . . no
N1 N2 2.7370(16) . . no
N1 C1 2.8989(17) . . no
N1 C10 2.7643(19) . . no
N2 C17 2.9018(18) . . no
N2 C8 2.7914(19) . . no
C1 C19 3.471(2) . 2_776 no
C1 C5 3.525(2) . 2_766 no
C5 C27 3.5610(19) . 4_565 no
C5 C23 3.479(2) . . no
C5 C19 3.369(2) . . no
C8 C23 3.463(2) . . no
C8 C19 3.519(2) . . no
C10 C25 3.280(2) . . no
C13 C29 3.278(2) . . no
C15 C30 3.436(2) . 1_565 no
C17 C26 3.496(2) . 3_645 no
C17 C25 3.583(2) . 3_645 no
C26 C30 3.581(2) . 3_655 no
C27 C30 3.347(2) . 3_655 no
C28 C30 3.596(2) . 3_655 no
_iucr_refine_instruction_details_constraints
;
#
# Punched on 18/01/17 at 12:24:59
#
#LIST 12
BLOCK SCALE X'S, U'S
CONT H(1,X'S) UNTIL H(8)
CONT EXTPARAM
RIDE C ( 2,X'S) H ( 21,X'S)
RIDE C ( 4,X'S) H ( 41,X'S)
RIDE C ( 5,X'S) H ( 51,X'S)
RIDE C ( 8,X'S) H ( 81,X'S) H ( 82,X'S)
RIDE C ( 9,X'S) H ( 91,X'S) H ( 92,X'S)
RIDE C ( 10,X'S) H ( 101,X'S) H ( 102,X'S)
RIDE C ( 13,X'S) H ( 131,X'S)
RIDE C ( 14,X'S) H ( 141,X'S)
RIDE C ( 16,X'S) H ( 161,X'S)
RIDE C ( 19,X'S) H ( 191,X'S)
RIDE C ( 20,X'S) H ( 201,X'S)
RIDE C ( 21,X'S) H ( 211,X'S)
RIDE C ( 22,X'S) H ( 221,X'S)
RIDE C ( 23,X'S) H ( 231,X'S)
RIDE C ( 25,X'S) H ( 251,X'S)
RIDE C ( 26,X'S) H ( 261,X'S)
RIDE C ( 27,X'S) H ( 271,X'S)
RIDE C ( 28,X'S) H ( 281,X'S)
RIDE C ( 29,X'S) H ( 291,X'S)
RIDE C ( 30,X'S) H ( 301,X'S) H ( 302,X'S) H ( 303,X'S)
RIDE C ( 31,X'S) H ( 311,X'S) H ( 312,X'S) H ( 313,X'S)
END
;
_iucr_refine_instruction_details_restraints
;
#
# Punched on 18/01/17 at 12:24:59
#
#LIST 16
DIST 0.83, .02 = H(7) TO O(8)
DIST 0.83, .02 = H(8) TO O(8)
ANGLE 109.5 1.0 = H(7) TO O(8) TO H(8)
NO
REM HREST START (DO NOT REMOVE THIS LINE)
REM HREST END (DO NOT REMOVE THIS LINE)
END
;
#===END
#######################################################################
#
# 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_ral1704SNQ
_audit_block_doi 10.5517/ccdc.csd.cc20999y
_database_code_depnum_ccdc_archive 'CCDC 1855979'
loop_
_audit_author_name
_audit_author_address
'Anthony Willis'
;Australian National University
Australia
;
_audit_update_record
;
2018-07-16 deposited with the CCDC. 2020-03-16 downloaded from the CCDC.
;
_audit_creation_date 17-01-19
_audit_creation_method CRYSTALS_ver_14.40
_oxford_structure_analysis_title 'Z:\ral1704SNQ\Tony_ral1704SNQ_da At 11:32 on'
_chemical_name_systematic ?
_chemical_melting_point ?
_cell_length_a 14.6486(1)
_cell_length_b 8.8879(1)
_cell_length_c 31.2974(3)
_cell_angle_alpha 90
_cell_angle_beta 91.8126(8)
_cell_angle_gamma 90
_cell_volume 4072.74(7)
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 1 21/c 1 '
_symmetry_space_group_name_Hall '-P 2ybc'
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
-x,y+1/2,-z+1/2
x,-y+1/2,z+1/2
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0181 0.0091 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Cl 0.3639 0.7018 11.4604 0.0104 7.1964 1.1662 6.2556 18.5194 1.6455 47.7784
-9.5574 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0311 0.0180 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Ni -3.0029 0.5091 12.8376 3.8785 7.2920 0.2565 4.4438 12.1763 2.3800 66.3421
1.0341 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0492 0.0322 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
_cell_formula_units_Z 4
# Given Formula = C44 H52 Cl2 N4 Ni1 O4
# Dc = 1.35 Fooo = 1752.00 Mu = 22.72 M = 830.54
# Found Formula = C44 H52 Cl2 N4 Ni1 O4
# Dc = 1.35 FOOO = 1752.00 Mu = 22.72 M = 830.54
_chemical_formula_sum 'C44 H52 Cl2 N4 Ni O4'
_chemical_formula_moiety 'C43 H50 N4 Ni O4, C H2 Cl2'
_chemical_compound_source ' from U of Wollongong'
_chemical_formula_weight 830.54
_cell_measurement_reflns_used 28937
_cell_measurement_theta_min 4
_cell_measurement_theta_max 74
_cell_measurement_temperature 150
_exptl_crystal_description lath
_exptl_crystal_colour yellow
_exptl_crystal_size_min 0.018
_exptl_crystal_size_mid 0.078
_exptl_crystal_size_max 0.356
_exptl_crystal_density_diffrn 1.354
_exptl_crystal_density_meas ?
_exptl_crystal_density_method 'not measured'
# Non-dispersive F(000):
_exptl_crystal_F_000 1752
_exptl_absorpt_coefficient_mu 2.272
# Sheldrick geometric approximatio 0.84 0.96
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro version 1.171.38.43 (Rigaku Oxford Diffraction, 2016)
(Release 29 April 2016; compiled 27 May 2016,16:53)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min 0.69
_exptl_absorpt_correction_T_max 0.96
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
#_diffrn_ambient_temperature 150.01(10)
_diffrn_ambient_environment N~2~
_diffrn_source 'micro-focus sealed X-ray tube'
_diffrn_source_type 'SuperNova (Cu) X-ray Source'
_diffrn_radiation_probe x-ray
_diffrn_radiation_type 'Cu K\a'
_diffrn_radiation_wavelength 1.54184
_diffrn_radiation_monochromator mirror
_diffrn_measurement_device 'four-circle diffractometer'
_diffrn_measurement_device_type 'SuperNova, Dual, Cu at zero, EosS2'
_diffrn_detector 'CCD plate'
_diffrn_detector_type EosS2
_diffrn_measurement_method '\w scans'
# If a reference occurs more than once, delete the author
# and date from subsequent references.
_computing_data_collection 'CrysAlisPro 1.171.38.43 (Rigaku OD, 2016)'
_computing_cell_refinement 'CrysAlisPro 1.171.38.43 (Rigaku OD, 2016)'
_computing_data_reduction 'CrysAlisPro 1.171.38.43 (Rigaku OD, 2016)'
_computing_structure_solution 'SIR92 (Altomare et al., 1994)'
_computing_structure_refinement 'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material 'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics 'PLATON (Spek, 2008)'
_diffrn_standards_interval_time .
_diffrn_standards_interval_count .
_diffrn_standards_number 0
_diffrn_standards_decay_% ?
_diffrn_ambient_temperature 150
_diffrn_reflns_number 61919
_reflns_number_total 8211
_diffrn_reflns_av_R_equivalents 0.032
_diffrn_reflns_av_sigmaI/netI 0.0481
# Number of reflections without Friedels Law is 0
# Number of reflections with Friedels Law is 8211
# Theoretical number of reflections is about 16486
_diffrn_reflns_theta_min 3.018
_diffrn_reflns_theta_max 73.799
_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full 73.799
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_limit_h_min -18
_diffrn_reflns_limit_h_max 18
_diffrn_reflns_limit_k_min -11
_diffrn_reflns_limit_k_max 8
_diffrn_reflns_limit_l_min -38
_diffrn_reflns_limit_l_max 38
_reflns_limit_h_min -18
_reflns_limit_h_max 18
_reflns_limit_k_min 0
_reflns_limit_k_max 11
_reflns_limit_l_min 0
_reflns_limit_l_max 38
_oxford_diffrn_Wilson_B_factor 2.14
_oxford_diffrn_Wilson_scale 0.13
_atom_sites_solution_primary direct #heavy,direct,difmap,geom
# _atom_sites_solution_secondary difmap
_atom_sites_solution_hydrogens difmap
_refine_diff_density_min -1.54
_refine_diff_density_max 0.89
# The current dictionary definitions do not cover the
# situation where the reflections used for refinement were
# selected by a user-defined sigma threshold
# The values actually used during refinement
_oxford_reflns_threshold_expression_ref I>-10.0\s(I)
_refine_ls_number_reflns 8211
_refine_ls_number_restraints 0
_refine_ls_number_parameters 496
_oxford_refine_ls_R_factor_ref 0.0556
_refine_ls_wR_factor_ref 0.1397
_refine_ls_goodness_of_fit_ref 0.9957
_refine_ls_shift/su_max 0.0035838
_refine_ls_shift/su_mean 0.0002933
# The values computed with all filters except I/sigma
_oxford_reflns_number_all 8211
_refine_ls_R_factor_all 0.0556
_refine_ls_wR_factor_all 0.1397
# The values computed with a 2 sigma cutoff - a la SHELX
_reflns_threshold_expression I>2.0\s(I)
_reflns_number_gt 7518
_refine_ls_R_factor_gt 0.0522
_refine_ls_wR_factor_gt 0.1360
# choose from: rm (reference molecule of known chirality),
# ad (anomolous dispersion - Flack), rmad (rm and ad),
# syn (from synthesis), unk (unknown) or . (not applicable).
_chemical_absolute_configuration .
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type full
_refine_ls_hydrogen_treatment constr #undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme calc
_refine_ls_weighting_details
;
Method= Modified Sheldrick
w=1/[\s^2^(F^2^) + ( 0.08P)^2^ + 5.50P]
,where P=(max(Fo^2^,0) + 2Fc^2^)/3
;
_refine_special_details
# see also _refine_ls_hydrogen for refinement keywords.
;
The H atoms were all located in a difference map, but
were repositioned geometrically.
The H atoms were initially refined with soft restraints on the
bond lengths and angles to regularise their geometry
(C---H in the range 0.93--0.98\%A) and with
U~iso~(H) in the range 1.2-1.5 times U~eq~ of the parent atom,
after which the positions were refined with riding constraints
and the displacement parameters were held fixed.
The largest features in the
final difference electron density map are located
near the Cl atoms of the solvate and then midway between bonded C atoms.
The former might suggest some disorder of solvate molecules
with the possible presence of acetone or water instead of dichloromethane.
;
# Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3
# Replace last . with number of unfound hydrogen atoms attached to an atom.
# ..._refinement_flags_...
# . no refinement constraints S special position constraint on site
# G rigid group refinement of site R riding atom
# D distance or angle restraint on site T thermal displacement constraints
# U Uiso or Uij restraint (rigid bond) P partial occupancy constraint
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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
Ni1 Ni 0.55409(2) 0.53788(4) 0.779471(10) 0.0148 1.0000 Uani . . . . . .
Cl1 Cl 0.86133(6) 0.32979(11) 0.70753(3) 0.0613 1.0000 Uani . . . . . .
Cl2 Cl 0.89100(11) 0.63584(12) 0.73663(5) 0.1096 1.0000 Uani . . . . . .
O1 O 0.67027(10) 0.56345(17) 0.80215(4) 0.0210 1.0000 Uani . . . . . .
O2 O 0.60639(10) 0.56183(17) 0.72643(4) 0.0189 1.0000 Uani . . . . . .
O3 O 0.89723(11) 0.6959(2) 0.90767(5) 0.0317 1.0000 Uani . . . . . .
O4 O 0.64423(10) 0.35446(18) 0.58790(4) 0.0229 1.0000 Uani . . . . . .
N1 N 0.50636(12) 0.46696(18) 0.83117(5) 0.0172 1.0000 Uani . . . . . .
N2 N 0.43647(11) 0.56235(19) 0.75537(5) 0.0163 1.0000 Uani . . . . . .
N3 N 1.07377(13) 0.5055(2) 0.88709(6) 0.0276 1.0000 Uani . . . . . .
N4 N 0.79805(12) 0.3800(2) 0.52047(6) 0.0244 1.0000 Uani . . . . . .
C1 C 0.69389(14) 0.5738(2) 0.84273(6) 0.0177 1.0000 Uani . . . . . .
C2 C 0.78239(14) 0.6296(2) 0.85290(7) 0.0215 1.0000 Uani . . . . . .
C3 C 0.81379(15) 0.6409(2) 0.89497(7) 0.0241 1.0000 Uani . . . . . .
C4 C 0.75837(16) 0.5958(3) 0.92853(7) 0.0284 1.0000 Uani . . . . . .
C5 C 0.67305(16) 0.5415(3) 0.91911(7) 0.0252 1.0000 Uani . . . . . .
C6 C 0.63739(14) 0.5292(2) 0.87656(6) 0.0181 1.0000 Uani . . . . . .
C7 C 0.54681(14) 0.4689(2) 0.86897(6) 0.0170 1.0000 Uani . . . . . .
C8 C 0.41573(14) 0.3952(2) 0.82574(6) 0.0206 1.0000 Uani . . . . . .
C9 C 0.34227(15) 0.5141(3) 0.81761(7) 0.0241 1.0000 Uani . . . . . .
C10 C 0.37450(14) 0.6319(2) 0.78604(6) 0.0205 1.0000 Uani . . . . . .
C11 C 0.40909(13) 0.5334(2) 0.71631(6) 0.0161 1.0000 Uani . . . . . .
C12 C 0.47259(13) 0.4833(2) 0.68480(6) 0.0159 1.0000 Uani . . . . . .
C13 C 0.44001(14) 0.4163(2) 0.64627(6) 0.0187 1.0000 Uani . . . . . .
C14 C 0.49777(14) 0.3739(2) 0.61483(6) 0.0201 1.0000 Uani . . . . . .
C15 C 0.59186(14) 0.4021(2) 0.62060(6) 0.0183 1.0000 Uani . . . . . .
C16 C 0.62651(14) 0.4704(2) 0.65743(6) 0.0177 1.0000 Uani . . . . . .
C17 C 0.56829(13) 0.5073(2) 0.69122(6) 0.0161 1.0000 Uani . . . . . .
C18 C 0.96421(16) 0.7193(3) 0.87595(9) 0.0337 1.0000 Uani . . . . . .
C19 C 1.00422(16) 0.5750(3) 0.85896(8) 0.0306 1.0000 Uani . . . . . .
C20 C 1.11792(17) 0.3841(3) 0.86397(9) 0.0379 1.0000 Uani . . . . . .
C21 C 1.19461(19) 0.3133(4) 0.89082(11) 0.0462 1.0000 Uani . . . . . .
C22 C 1.1584(2) 0.2508(3) 0.93204(11) 0.0469 1.0000 Uani . . . . . .
C23 C 1.1070(2) 0.3733(3) 0.95539(9) 0.0407 1.0000 Uani . . . . . .
C24 C 1.03438(18) 0.4457(3) 0.92619(8) 0.0336 1.0000 Uani . . . . . .
C25 C 0.50012(14) 0.4034(2) 0.90685(6) 0.0197 1.0000 Uani . . . . . .
C26 C 0.51826(17) 0.2567(3) 0.91961(7) 0.0284 1.0000 Uani . . . . . .
C27 C 0.47678(19) 0.1969(3) 0.95498(8) 0.0330 1.0000 Uani . . . . . .
C28 C 0.41773(17) 0.2846(3) 0.97830(7) 0.0306 1.0000 Uani . . . . . .
C29 C 0.39930(16) 0.4308(3) 0.96562(7) 0.0286 1.0000 Uani . . . . . .
C30 C 0.43980(15) 0.4910(3) 0.92986(7) 0.0227 1.0000 Uani . . . . . .
C31 C 0.31108(13) 0.5578(2) 0.70307(6) 0.0174 1.0000 Uani . . . . . .
C32 C 0.24361(15) 0.4584(3) 0.71586(7) 0.0244 1.0000 Uani . . . . . .
C33 C 0.15247(16) 0.4890(3) 0.70570(8) 0.0309 1.0000 Uani . . . . . .
C34 C 0.12831(16) 0.6165(3) 0.68257(8) 0.0319 1.0000 Uani . . . . . .
C35 C 0.19526(16) 0.7138(3) 0.66911(7) 0.0283 1.0000 Uani . . . . . .
C36 C 0.28665(15) 0.6851(2) 0.67925(7) 0.0217 1.0000 Uani . . . . . .
C37 C 0.74174(15) 0.3564(3) 0.59466(7) 0.0258 1.0000 Uani . . . . . .
C38 C 0.78678(15) 0.2818(3) 0.55731(7) 0.0257 1.0000 Uani . . . . . .
C39 C 0.71304(18) 0.3986(4) 0.49592(8) 0.0385 1.0000 Uani . . . . . .
C40 C 0.7240(2) 0.5068(4) 0.45870(9) 0.0466 1.0000 Uani . . . . . .
C41 C 0.7990(3) 0.4534(3) 0.43001(9) 0.0535 1.0000 Uani . . . . . .
C42 C 0.8857(3) 0.4316(4) 0.45632(12) 0.0601 1.0000 Uani . . . . . .
C43 C 0.8703(2) 0.3240(4) 0.49350(10) 0.0481 1.0000 Uani . . . . . .
C44 C 0.8274(2) 0.4728(3) 0.74251(9) 0.0413 1.0000 Uani . . . . . .
H21 H 0.8193 0.6596 0.8308 0.0259 1.0000 Uiso R . . . . .
H41 H 0.7803 0.6026 0.9566 0.0346 1.0000 Uiso R . . . . .
H51 H 0.6372 0.5118 0.9415 0.0299 1.0000 Uiso R . . . . .
H81 H 0.4012 0.3347 0.8503 0.0243 1.0000 Uiso R . . . . .
H82 H 0.4182 0.3297 0.8011 0.0248 1.0000 Uiso R . . . . .
H91 H 0.3272 0.5629 0.8443 0.0289 1.0000 Uiso R . . . . .
H92 H 0.2879 0.4646 0.8060 0.0289 1.0000 Uiso R . . . . .
H101 H 0.4097 0.7085 0.8011 0.0239 1.0000 Uiso R . . . . .
H102 H 0.3228 0.6796 0.7715 0.0241 1.0000 Uiso R . . . . .
H131 H 0.3763 0.3975 0.6425 0.0217 1.0000 Uiso R . . . . .
H141 H 0.4759 0.3273 0.5898 0.0246 1.0000 Uiso R . . . . .
H161 H 0.6896 0.4899 0.6607 0.0219 1.0000 Uiso R . . . . .
H181 H 1.0135 0.7783 0.8899 0.0405 1.0000 Uiso R . . . . .
H182 H 0.9379 0.7791 0.8525 0.0397 1.0000 Uiso R . . . . .
H191 H 1.0347 0.6028 0.8326 0.0369 1.0000 Uiso R . . . . .
H192 H 0.9549 0.5025 0.8522 0.0371 1.0000 Uiso R . . . . .
H201 H 1.1422 0.4230 0.8370 0.0449 1.0000 Uiso R . . . . .
H202 H 1.0734 0.3043 0.8569 0.0451 1.0000 Uiso R . . . . .
H211 H 1.2403 0.3902 0.8978 0.0548 1.0000 Uiso R . . . . .
H212 H 1.2238 0.2349 0.8746 0.0557 1.0000 Uiso R . . . . .
H221 H 1.2083 0.2127 0.9509 0.0559 1.0000 Uiso R . . . . .
H222 H 1.1165 0.1684 0.9249 0.0555 1.0000 Uiso R . . . . .
H231 H 1.1491 0.4499 0.9653 0.0492 1.0000 Uiso R . . . . .
H232 H 1.0775 0.3316 0.9799 0.0487 1.0000 Uiso R . . . . .
H241 H 1.0064 0.5305 0.9417 0.0400 1.0000 Uiso R . . . . .
H242 H 0.9870 0.3709 0.9184 0.0400 1.0000 Uiso R . . . . .
H261 H 0.5586 0.1975 0.9044 0.0346 1.0000 Uiso R . . . . .
H271 H 0.4882 0.0974 0.9627 0.0406 1.0000 Uiso R . . . . .
H281 H 0.3916 0.2449 1.0022 0.0371 1.0000 Uiso R . . . . .
H291 H 0.3591 0.4900 0.9813 0.0343 1.0000 Uiso R . . . . .
H301 H 0.4268 0.5881 0.9215 0.0276 1.0000 Uiso R . . . . .
H321 H 0.2595 0.3705 0.7305 0.0294 1.0000 Uiso R . . . . .
H331 H 0.1080 0.4223 0.7144 0.0371 1.0000 Uiso R . . . . .
H341 H 0.0669 0.6373 0.6760 0.0384 1.0000 Uiso R . . . . .
H351 H 0.1783 0.7994 0.6530 0.0346 1.0000 Uiso R . . . . .
H361 H 0.3312 0.7500 0.6700 0.0272 1.0000 Uiso R . . . . .
H371 H 0.7579 0.2999 0.6208 0.0311 1.0000 Uiso R . . . . .
H372 H 0.7621 0.4635 0.5973 0.0296 1.0000 Uiso R . . . . .
H381 H 0.8476 0.2495 0.5676 0.0307 1.0000 Uiso R . . . . .
H382 H 0.7515 0.1931 0.5487 0.0315 1.0000 Uiso R . . . . .
H391 H 0.6661 0.4371 0.5153 0.0464 1.0000 Uiso R . . . . .
H392 H 0.6964 0.2992 0.4844 0.0461 1.0000 Uiso R . . . . .
H401 H 0.7407 0.6072 0.4696 0.0556 1.0000 Uiso R . . . . .
H402 H 0.6668 0.5121 0.4427 0.0568 1.0000 Uiso R . . . . .
H411 H 0.8090 0.5276 0.4074 0.0641 1.0000 Uiso R . . . . .
H412 H 0.7805 0.3570 0.4176 0.0642 1.0000 Uiso R . . . . .
H421 H 0.9055 0.5265 0.4681 0.0715 1.0000 Uiso R . . . . .
H422 H 0.9331 0.3944 0.4390 0.0723 1.0000 Uiso R . . . . .
H431 H 0.9260 0.3133 0.5107 0.0585 1.0000 Uiso R . . . . .
H432 H 0.8539 0.2233 0.4819 0.0582 1.0000 Uiso R . . . . .
H441 H 0.8381 0.4369 0.7717 0.0512 1.0000 Uiso R . . . . .
H442 H 0.7630 0.4962 0.7368 0.0504 1.0000 Uiso R . . . . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Ni1 0.01676(18) 0.01705(19) 0.01076(17) 0.00056(12) 0.00164(12) -0.00022(12)
Cl1 0.0505(4) 0.0663(5) 0.0672(5) -0.0269(4) 0.0061(4) 0.0115(4)
Cl2 0.1410(12) 0.0532(6) 0.1405(11) -0.0166(6) 0.0999(10) -0.0266(6)
O1 0.0221(7) 0.0284(8) 0.0125(6) 0.0012(5) 0.0018(5) -0.0019(6)
O2 0.0193(7) 0.0235(7) 0.0140(6) -0.0001(5) 0.0000(5) -0.0032(5)
O3 0.0253(8) 0.0345(9) 0.0344(9) -0.0057(7) -0.0112(7) -0.0010(7)
O4 0.0230(7) 0.0310(8) 0.0151(7) -0.0041(6) 0.0054(5) -0.0008(6)
N1 0.0199(8) 0.0149(8) 0.0169(8) -0.0016(6) 0.0021(6) 0.0006(6)
N2 0.0212(8) 0.0147(8) 0.0133(7) -0.0012(6) 0.0034(6) 0.0002(6)
N3 0.0227(9) 0.0306(10) 0.0292(10) 0.0062(8) -0.0017(7) -0.0030(8)
N4 0.0236(9) 0.0300(10) 0.0200(8) -0.0029(7) 0.0080(7) 0.0016(7)
C1 0.0200(9) 0.0177(9) 0.0154(9) -0.0002(7) -0.0009(7) 0.0026(7)
C2 0.0216(10) 0.0223(10) 0.0204(10) 0.0005(8) -0.0015(8) 0.0001(8)
C3 0.0227(10) 0.0222(10) 0.0271(11) -0.0046(8) -0.0069(8) 0.0019(8)
C4 0.0330(12) 0.0347(12) 0.0173(10) -0.0044(9) -0.0059(8) 0.0037(10)
C5 0.0304(11) 0.0312(12) 0.0141(9) -0.0021(8) 0.0005(8) 0.0027(9)
C6 0.0219(10) 0.0174(9) 0.0148(9) -0.0009(7) -0.0001(7) 0.0032(7)
C7 0.0230(10) 0.0144(9) 0.0137(9) -0.0008(7) 0.0039(7) 0.0036(7)
C8 0.0233(10) 0.0213(10) 0.0172(9) 0.0002(8) 0.0029(7) -0.0057(8)
C9 0.0209(10) 0.0323(12) 0.0193(10) -0.0032(8) 0.0050(8) -0.0008(9)
C10 0.0214(9) 0.0223(10) 0.0178(9) -0.0050(8) 0.0027(7) 0.0039(8)
C11 0.0187(9) 0.0125(9) 0.0171(9) 0.0012(7) 0.0015(7) -0.0005(7)
C12 0.0197(9) 0.0146(9) 0.0135(9) 0.0010(7) 0.0018(7) 0.0005(7)
C13 0.0204(9) 0.0171(9) 0.0185(9) -0.0008(7) 0.0001(7) -0.0002(7)
C14 0.0248(10) 0.0200(10) 0.0153(9) -0.0030(7) -0.0007(7) -0.0003(8)
C15 0.0242(10) 0.0170(9) 0.0138(9) 0.0020(7) 0.0050(7) 0.0010(8)
C16 0.0205(9) 0.0195(10) 0.0134(9) 0.0022(7) 0.0030(7) -0.0017(7)
C17 0.0212(9) 0.0135(8) 0.0136(9) 0.0025(7) 0.0016(7) -0.0005(7)
C18 0.0266(11) 0.0313(13) 0.0424(14) 0.0095(10) -0.0120(10) -0.0081(10)
C19 0.0236(11) 0.0395(13) 0.0284(11) 0.0074(10) -0.0032(9) -0.0073(10)
C20 0.0281(12) 0.0457(15) 0.0404(14) 0.0001(12) 0.0076(10) -0.0001(11)
C21 0.0324(13) 0.0459(16) 0.0608(19) 0.0095(14) 0.0084(12) 0.0080(12)
C22 0.0396(14) 0.0374(15) 0.0639(19) 0.0170(14) 0.0032(13) 0.0073(12)
C23 0.0452(15) 0.0380(14) 0.0388(14) 0.0145(12) -0.0027(11) 0.0028(12)
C24 0.0347(13) 0.0349(13) 0.0313(12) 0.0079(10) 0.0042(10) 0.0042(10)
C25 0.0253(10) 0.0210(10) 0.0129(9) 0.0002(7) 0.0023(7) -0.0003(8)
C26 0.0406(13) 0.0232(11) 0.0221(10) 0.0023(9) 0.0093(9) 0.0062(9)
C27 0.0467(14) 0.0250(11) 0.0275(11) 0.0091(9) 0.0067(10) 0.0003(10)
C28 0.0358(12) 0.0380(13) 0.0184(10) 0.0077(9) 0.0070(9) -0.0057(10)
C29 0.0298(11) 0.0379(13) 0.0185(10) 0.0006(9) 0.0082(8) 0.0036(10)
C30 0.0285(11) 0.0228(10) 0.0168(10) 0.0017(8) 0.0038(8) 0.0023(9)
C31 0.0185(9) 0.0184(9) 0.0154(9) -0.0028(7) 0.0010(7) 0.0022(7)
C32 0.0244(10) 0.0235(11) 0.0251(11) -0.0011(8) -0.0002(8) -0.0036(8)
C33 0.0221(11) 0.0369(13) 0.0338(12) -0.0055(10) 0.0013(9) -0.0075(10)
C34 0.0210(10) 0.0408(14) 0.0337(12) -0.0100(10) -0.0043(9) 0.0064(10)
C35 0.0285(11) 0.0278(12) 0.0284(11) -0.0026(9) -0.0053(9) 0.0095(9)
C36 0.0235(10) 0.0201(10) 0.0217(10) 0.0003(8) 0.0005(8) 0.0016(8)
C37 0.0230(10) 0.0351(12) 0.0194(10) 0.0000(9) 0.0030(8) 0.0001(9)
C38 0.0240(10) 0.0300(12) 0.0233(10) -0.0010(9) 0.0039(8) 0.0055(9)
C39 0.0329(13) 0.0570(17) 0.0256(12) 0.0113(12) 0.0015(10) -0.0017(12)
C40 0.0535(17) 0.0596(19) 0.0267(13) 0.0118(13) 0.0038(12) 0.0024(15)
C41 0.099(3) 0.0365(15) 0.0262(13) -0.0001(11) 0.0244(15) -0.0054(16)
C42 0.064(2) 0.0552(19) 0.064(2) 0.0142(16) 0.0478(18) 0.0113(16)
C43 0.0453(16) 0.0506(17) 0.0503(17) 0.0086(14) 0.0310(13) 0.0157(13)
C44 0.0431(15) 0.0483(16) 0.0330(13) -0.0008(12) 0.0094(11) 0.0059(12)
_refine_ls_extinction_method None
_oxford_refine_ls_scale 2.99(3)
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Ni1 . O1 . 1.8372(15) yes
Ni1 . O2 . 1.8625(14) yes
Ni1 . N1 . 1.8909(17) yes
Ni1 . N2 . 1.8716(17) yes
Cl1 . C44 . 1.760(3) yes
Cl2 . C44 . 1.736(3) yes
O1 . C1 . 1.309(2) yes
O2 . C17 . 1.312(2) yes
O3 . C3 . 1.364(3) yes
O3 . C18 . 1.433(3) yes
O4 . C15 . 1.365(2) yes
O4 . C37 . 1.437(3) yes
N1 . C7 . 1.306(3) yes
N1 . C8 . 1.478(3) yes
N2 . C10 . 1.477(2) yes
N2 . C11 . 1.300(3) yes
N3 . C19 . 1.462(3) yes
N3 . C20 . 1.461(3) yes
N3 . C24 . 1.469(3) yes
N4 . C38 . 1.459(3) yes
N4 . C39 . 1.452(3) yes
N4 . C43 . 1.462(3) yes
C1 . C2 . 1.415(3) yes
C1 . C6 . 1.421(3) yes
C2 . C3 . 1.385(3) yes
C2 . H21 . 0.930 no
C3 . C4 . 1.406(3) yes
C4 . C5 . 1.363(3) yes
C4 . H41 . 0.927 no
C5 . C6 . 1.419(3) yes
C5 . H51 . 0.927 no
C6 . C7 . 1.444(3) yes
C7 . C25 . 1.505(3) yes
C8 . C9 . 1.524(3) yes
C8 . H81 . 0.967 no
C8 . H82 . 0.967 no
C9 . C10 . 1.525(3) yes
C9 . H91 . 0.974 no
C9 . H92 . 0.970 no
C10 . H101 . 0.966 no
C10 . H102 . 0.969 no
C11 . C12 . 1.447(3) yes
C11 . C31 . 1.497(3) yes
C12 . C13 . 1.414(3) yes
C12 . C17 . 1.426(3) yes
C13 . C14 . 1.371(3) yes
C13 . H131 . 0.952 no
C14 . C15 . 1.407(3) yes
C14 . H141 . 0.933 no
C15 . C16 . 1.385(3) yes
C16 . C17 . 1.418(3) yes
C16 . H161 . 0.942 no
C18 . C19 . 1.514(4) yes
C18 . H181 . 0.984 no
C18 . H182 . 0.976 no
C19 . H191 . 0.983 no
C19 . H192 . 0.986 no
C20 . C21 . 1.518(4) yes
C20 . H201 . 0.988 no
C20 . H202 . 0.984 no
C21 . C22 . 1.516(4) yes
C21 . H211 . 0.976 no
C21 . H212 . 0.970 no
C22 . C23 . 1.523(4) yes
C22 . H221 . 0.985 no
C22 . H222 . 0.977 no
C23 . C24 . 1.523(3) yes
C23 . H231 . 0.963 no
C23 . H232 . 0.966 no
C24 . H241 . 0.992 no
C24 . H242 . 0.986 no
C25 . C26 . 1.388(3) yes
C25 . C30 . 1.395(3) yes
C26 . C27 . 1.385(3) yes
C26 . H261 . 0.933 no
C27 . C28 . 1.389(4) yes
C27 . H271 . 0.931 no
C28 . C29 . 1.382(4) yes
C28 . H281 . 0.922 no
C29 . C30 . 1.390(3) yes
C29 . H291 . 0.941 no
C30 . H301 . 0.921 no
C31 . C32 . 1.394(3) yes
C31 . C36 . 1.395(3) yes
C32 . C33 . 1.390(3) yes
C32 . H321 . 0.932 no
C33 . C34 . 1.384(4) yes
C33 . H331 . 0.928 no
C34 . C35 . 1.383(4) yes
C34 . H341 . 0.935 no
C35 . C36 . 1.390(3) yes
C35 . H351 . 0.941 no
C36 . H361 . 0.925 no
C37 . C38 . 1.513(3) yes
C37 . H371 . 0.983 no
C37 . H372 . 0.999 no
C38 . H381 . 0.980 no
C38 . H382 . 0.976 no
C39 . C40 . 1.522(4) yes
C39 . H391 . 0.992 no
C39 . H392 . 0.981 no
C40 . C41 . 1.517(4) yes
C40 . H401 . 0.984 no
C40 . H402 . 0.964 no
C41 . C42 . 1.504(6) yes
C41 . H411 . 0.982 no
C41 . H412 . 0.976 no
C42 . C43 . 1.528(4) yes
C42 . H421 . 0.961 no
C42 . H422 . 0.954 no
C43 . H431 . 0.968 no
C43 . H432 . 0.993 no
C44 . H441 . 0.976 no
C44 . H442 . 0.976 no
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O1 . Ni1 . O2 . 85.87(6) yes
O1 . Ni1 . N1 . 94.23(7) yes
O2 . Ni1 . N1 . 167.03(7) yes
O1 . Ni1 . N2 . 166.18(7) yes
O2 . Ni1 . N2 . 91.54(7) yes
N1 . Ni1 . N2 . 91.31(7) yes
Ni1 . O1 . C1 . 126.63(13) yes
Ni1 . O2 . C17 . 122.02(13) yes
C3 . O3 . C18 . 118.50(18) yes
C15 . O4 . C37 . 117.73(16) yes
Ni1 . N1 . C7 . 126.95(14) yes
Ni1 . N1 . C8 . 113.62(13) yes
C7 . N1 . C8 . 119.33(17) yes
Ni1 . N2 . C10 . 111.32(12) yes
Ni1 . N2 . C11 . 127.49(14) yes
C10 . N2 . C11 . 121.07(17) yes
C19 . N3 . C20 . 109.0(2) yes
C19 . N3 . C24 . 111.70(18) yes
C20 . N3 . C24 . 109.7(2) yes
C38 . N4 . C39 . 111.70(18) yes
C38 . N4 . C43 . 110.79(19) yes
C39 . N4 . C43 . 111.0(2) yes
O1 . C1 . C2 . 117.06(18) yes
O1 . C1 . C6 . 124.14(18) yes
C2 . C1 . C6 . 118.78(18) yes
C1 . C2 . C3 . 120.9(2) yes
C1 . C2 . H21 . 119.0 no
C3 . C2 . H21 . 120.1 no
C2 . C3 . O3 . 124.8(2) yes
C2 . C3 . C4 . 120.5(2) yes
O3 . C3 . C4 . 114.69(19) yes
C3 . C4 . C5 . 119.1(2) yes
C3 . C4 . H41 . 119.9 no
C5 . C4 . H41 . 121.0 no
C4 . C5 . C6 . 122.5(2) yes
C4 . C5 . H51 . 118.3 no
C6 . C5 . H51 . 119.1 no
C1 . C6 . C5 . 118.17(19) yes
C1 . C6 . C7 . 122.34(18) yes
C5 . C6 . C7 . 119.47(19) yes
C6 . C7 . N1 . 122.82(18) yes
C6 . C7 . C25 . 116.89(17) yes
N1 . C7 . C25 . 120.27(18) yes
N1 . C8 . C9 . 110.30(17) yes
N1 . C8 . H81 . 111.6 no
C9 . C8 . H81 . 110.2 no
N1 . C8 . H82 . 107.2 no
C9 . C8 . H82 . 109.2 no
H81 . C8 . H82 . 108.3 no
C8 . C9 . C10 . 110.67(17) yes
C8 . C9 . H91 . 110.1 no
C10 . C9 . H91 . 109.5 no
C8 . C9 . H92 . 108.4 no
C10 . C9 . H92 . 109.7 no
H91 . C9 . H92 . 108.4 no
C9 . C10 . N2 . 110.04(17) yes
C9 . C10 . H101 . 109.8 no
N2 . C10 . H101 . 106.4 no
C9 . C10 . H102 . 110.6 no
N2 . C10 . H102 . 111.4 no
H101 . C10 . H102 . 108.5 no
N2 . C11 . C12 . 121.05(18) yes
N2 . C11 . C31 . 119.74(17) yes
C12 . C11 . C31 . 119.17(17) yes
C11 . C12 . C13 . 120.26(18) yes
C11 . C12 . C17 . 120.55(17) yes
C13 . C12 . C17 . 119.12(18) yes
C12 . C13 . C14 . 121.91(19) yes
C12 . C13 . H131 . 118.8 no
C14 . C13 . H131 . 119.3 no
C13 . C14 . C15 . 118.92(18) yes
C13 . C14 . H141 . 121.4 no
C15 . C14 . H141 . 119.7 no
C14 . C15 . O4 . 114.84(17) yes
C14 . C15 . C16 . 121.10(18) yes
O4 . C15 . C16 . 124.04(18) yes
C15 . C16 . C17 . 120.59(18) yes
C15 . C16 . H161 . 120.2 no
C17 . C16 . H161 . 119.2 no
C12 . C17 . C16 . 118.19(18) yes
C12 . C17 . O2 . 124.30(18) yes
C16 . C17 . O2 . 117.51(18) yes
O3 . C18 . C19 . 113.7(2) yes
O3 . C18 . H181 . 106.2 no
C19 . C18 . H181 . 108.7 no
O3 . C18 . H182 . 109.8 no
C19 . C18 . H182 . 110.2 no
H181 . C18 . H182 . 108.1 no
C18 . C19 . N3 . 114.6(2) yes
C18 . C19 . H191 . 105.9 no
N3 . C19 . H191 . 106.6 no
C18 . C19 . H192 . 109.9 no
N3 . C19 . H192 . 110.2 no
H191 . C19 . H192 . 109.4 no
N3 . C20 . C21 . 111.3(2) yes
N3 . C20 . H201 . 110.0 no
C21 . C20 . H201 . 109.8 no
N3 . C20 . H202 . 110.0 no
C21 . C20 . H202 . 107.4 no
H201 . C20 . H202 . 108.3 no
C20 . C21 . C22 . 110.5(2) yes
C20 . C21 . H211 . 108.8 no
C22 . C21 . H211 . 108.8 no
C20 . C21 . H212 . 109.7 no
C22 . C21 . H212 . 110.8 no
H211 . C21 . H212 . 108.1 no
C21 . C22 . C23 . 109.8(2) yes
C21 . C22 . H221 . 111.3 no
C23 . C22 . H221 . 109.0 no
C21 . C22 . H222 . 108.3 no
C23 . C22 . H222 . 109.2 no
H221 . C22 . H222 . 109.2 no
C22 . C23 . C24 . 111.1(2) yes
C22 . C23 . H231 . 109.8 no
C24 . C23 . H231 . 108.8 no
C22 . C23 . H232 . 110.3 no
C24 . C23 . H232 . 108.5 no
H231 . C23 . H232 . 108.3 no
C23 . C24 . N3 . 111.6(2) yes
C23 . C24 . H241 . 108.6 no
N3 . C24 . H241 . 108.2 no
C23 . C24 . H242 . 109.6 no
N3 . C24 . H242 . 109.2 no
H241 . C24 . H242 . 109.6 no
C7 . C25 . C26 . 120.17(19) yes
C7 . C25 . C30 . 120.16(19) yes
C26 . C25 . C30 . 119.66(19) yes
C25 . C26 . C27 . 120.4(2) yes
C25 . C26 . H261 . 120.1 no
C27 . C26 . H261 . 119.5 no
C26 . C27 . C28 . 120.0(2) yes
C26 . C27 . H271 . 119.5 no
C28 . C27 . H271 . 120.5 no
C27 . C28 . C29 . 119.7(2) yes
C27 . C28 . H281 . 119.5 no
C29 . C28 . H281 . 120.7 no
C28 . C29 . C30 . 120.6(2) yes
C28 . C29 . H291 . 119.7 no
C30 . C29 . H291 . 119.7 no
C25 . C30 . C29 . 119.6(2) yes
C25 . C30 . H301 . 120.3 no
C29 . C30 . H301 . 120.1 no
C11 . C31 . C32 . 120.74(18) yes
C11 . C31 . C36 . 119.51(18) yes
C32 . C31 . C36 . 119.68(19) yes
C31 . C32 . C33 . 119.6(2) yes
C31 . C32 . H321 . 120.3 no
C33 . C32 . H321 . 120.1 no
C32 . C33 . C34 . 120.5(2) yes
C32 . C33 . H331 . 119.0 no
C34 . C33 . H331 . 120.4 no
C33 . C34 . C35 . 119.9(2) yes
C33 . C34 . H341 . 120.3 no
C35 . C34 . H341 . 119.8 no
C34 . C35 . C36 . 120.2(2) yes
C34 . C35 . H351 . 119.3 no
C36 . C35 . H351 . 120.5 no
C31 . C36 . C35 . 120.0(2) yes
C31 . C36 . H361 . 120.2 no
C35 . C36 . H361 . 119.8 no
O4 . C37 . C38 . 109.66(17) yes
O4 . C37 . H371 . 109.2 no
C38 . C37 . H371 . 108.7 no
O4 . C37 . H372 . 108.4 no
C38 . C37 . H372 . 110.2 no
H371 . C37 . H372 . 110.7 no
C37 . C38 . N4 . 114.27(19) yes
C37 . C38 . H381 . 106.7 no
N4 . C38 . H381 . 108.1 no
C37 . C38 . H382 . 109.1 no
N4 . C38 . H382 . 109.7 no
H381 . C38 . H382 . 108.8 no
N4 . C39 . C40 . 111.6(2) yes
N4 . C39 . H391 . 108.3 no
C40 . C39 . H391 . 110.1 no
N4 . C39 . H392 . 106.9 no
C40 . C39 . H392 . 108.6 no
H391 . C39 . H392 . 111.4 no
C39 . C40 . C41 . 110.6(3) yes
C39 . C40 . H401 . 109.8 no
C41 . C40 . H401 . 108.2 no
C39 . C40 . H402 . 108.5 no
C41 . C40 . H402 . 110.0 no
H401 . C40 . H402 . 109.8 no
C40 . C41 . C42 . 109.3(2) yes
C40 . C41 . H411 . 110.1 no
C42 . C41 . H411 . 109.8 no
C40 . C41 . H412 . 108.2 no
C42 . C41 . H412 . 109.0 no
H411 . C41 . H412 . 110.4 no
C41 . C42 . C43 . 110.8(3) yes
C41 . C42 . H421 . 109.6 no
C43 . C42 . H421 . 107.9 no
C41 . C42 . H422 . 110.6 no
C43 . C42 . H422 . 110.1 no
H421 . C42 . H422 . 107.8 no
C42 . C43 . N4 . 110.7(2) yes
C42 . C43 . H431 . 110.1 no
N4 . C43 . H431 . 108.9 no
C42 . C43 . H432 . 109.1 no
N4 . C43 . H432 . 110.3 no
H431 . C43 . H432 . 107.7 no
Cl1 . C44 . Cl2 . 111.95(16) yes
Cl1 . C44 . H441 . 107.8 no
Cl2 . C44 . H441 . 107.6 no
Cl1 . C44 . H442 . 109.3 no
Cl2 . C44 . H442 . 108.8 no
H441 . C44 . H442 . 111.5 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 174.14(16) . . . . no
N1 Ni1 O1 C1 -18.87(16) . . . . no
O1 Ni1 O2 C17 156.00(15) . . . . no
N2 Ni1 O2 C17 -37.60(15) . . . . no
O1 Ni1 N1 C7 10.41(17) . . . . no
O1 Ni1 N1 C8 -165.87(13) . . . . no
N2 Ni1 N1 C7 -156.92(17) . . . . no
N2 Ni1 N1 C8 26.80(13) . . . . no
O2 Ni1 N2 C10 -149.22(13) . . . . no
O2 Ni1 N2 C11 26.72(17) . . . . no
N1 Ni1 N2 C10 43.44(13) . . . . no
N1 Ni1 N2 C11 -140.62(17) . . . . no
Ni1 O1 C1 C2 -164.85(13) . . . . no
Ni1 O1 C1 C6 16.8(3) . . . . no
Ni1 O2 C17 C12 27.6(2) . . . . no
Ni1 O2 C17 C16 -152.59(13) . . . . no
C18 O3 C3 C2 -11.7(3) . . . . no
C18 O3 C3 C4 169.0(2) . . . . no
C3 O3 C18 C19 -72.3(3) . . . . no
C37 O4 C15 C14 -169.76(18) . . . . no
C37 O4 C15 C16 8.9(3) . . . . no
C15 O4 C37 C38 172.88(18) . . . . no
Ni1 N1 C7 C6 0.4(3) . . . . no
Ni1 N1 C7 C25 -178.17(13) . . . . no
C8 N1 C7 C6 176.49(17) . . . . no
C8 N1 C7 C25 -2.1(3) . . . . no
Ni1 N1 C8 C9 -74.15(17) . . . . no
C7 N1 C8 C9 109.3(2) . . . . no
Ni1 N2 C10 C9 -79.09(17) . . . . no
C11 N2 C10 C9 104.7(2) . . . . no
Ni1 N2 C11 C12 -3.5(3) . . . . no
Ni1 N2 C11 C31 178.87(13) . . . . no
C10 N2 C11 C12 172.04(16) . . . . no
C10 N2 C11 C31 -5.5(3) . . . . no
C20 N3 C19 C18 -170.0(2) . . . . no
C24 N3 C19 C18 68.7(3) . . . . no
C19 N3 C20 C21 176.8(2) . . . . no
C24 N3 C20 C21 -60.6(3) . . . . no
C19 N3 C24 C23 180.0(2) . . . . no
C20 N3 C24 C23 59.1(3) . . . . no
C39 N4 C38 C37 -77.7(3) . . . . no
C43 N4 C38 C37 158.1(2) . . . . no
C38 N4 C39 C40 177.4(2) . . . . no
C43 N4 C39 C40 -58.5(3) . . . . no
C38 N4 C43 C42 -176.8(2) . . . . no
C39 N4 C43 C42 58.5(3) . . . . no
O1 C1 C2 C3 -178.45(17) . . . . no
C6 C1 C2 C3 0.0(3) . . . . no
O1 C1 C6 C5 177.69(19) . . . . no
O1 C1 C6 C7 -0.7(3) . . . . no
C2 C1 C6 C5 -0.6(3) . . . . no
C2 C1 C6 C7 -179.01(17) . . . . no
C1 C2 C3 O3 -178.70(18) . . . . no
C1 C2 C3 C4 0.5(3) . . . . no
O3 C3 C4 C5 179.0(2) . . . . no
C2 C3 C4 C5 -0.4(3) . . . . no
C3 C4 C5 C6 -0.3(4) . . . . no
C4 C5 C6 C1 0.8(3) . . . . no
C4 C5 C6 C7 179.3(2) . . . . no
C1 C6 C7 N1 -8.1(3) . . . . no
C1 C6 C7 C25 170.55(17) . . . . no
C5 C6 C7 N1 173.6(2) . . . . no
C5 C6 C7 C25 -7.8(3) . . . . no
N1 C7 C25 C26 95.6(2) . . . . no
N1 C7 C25 C30 -85.8(2) . . . . no
C6 C7 C25 C26 -83.1(2) . . . . no
C6 C7 C25 C30 95.6(2) . . . . no
N1 C8 C9 C10 43.2(2) . . . . no
C8 C9 C10 N2 31.7(2) . . . . no
N2 C11 C12 C13 163.87(18) . . . . no
N2 C11 C12 C17 -19.2(3) . . . . no
C31 C11 C12 C13 -18.5(3) . . . . no
C31 C11 C12 C17 158.43(17) . . . . no
N2 C11 C31 C32 -74.6(2) . . . . no
N2 C11 C31 C36 102.5(2) . . . . no
C12 C11 C31 C32 107.7(2) . . . . no
C12 C11 C31 C36 -75.1(2) . . . . no
C11 C12 C13 C14 176.89(17) . . . . no
C17 C12 C13 C14 -0.1(3) . . . . no
C11 C12 C17 O2 6.4(3) . . . . no
C11 C12 C17 C16 -173.48(17) . . . . no
C13 C12 C17 O2 -176.65(17) . . . . no
C13 C12 C17 C16 3.5(3) . . . . no
C12 C13 C14 C15 -1.9(3) . . . . no
C13 C14 C15 O4 179.25(16) . . . . no
C13 C14 C15 C16 0.5(3) . . . . no
O4 C15 C16 C17 -175.63(17) . . . . no
C14 C15 C16 C17 3.0(3) . . . . no
C15 C16 C17 O2 175.20(17) . . . . no
C15 C16 C17 C12 -5.0(3) . . . . no
O3 C18 C19 N3 -78.5(3) . . . . no
N3 C20 C21 C22 58.9(3) . . . . no
C20 C21 C22 C23 -54.1(3) . . . . no
C21 C22 C23 C24 52.8(3) . . . . no
C22 C23 C24 N3 -55.9(3) . . . . no
C7 C25 C26 C27 178.7(2) . . . . no
C30 C25 C26 C27 0.1(3) . . . . no
C7 C25 C30 C29 -178.0(2) . . . . no
C26 C25 C30 C29 0.7(3) . . . . no
C25 C26 C27 C28 -1.0(4) . . . . no
C26 C27 C28 C29 1.2(4) . . . . no
C27 C28 C29 C30 -0.4(4) . . . . no
C28 C29 C30 C25 -0.6(3) . . . . no
C11 C31 C32 C33 175.5(2) . . . . no
C36 C31 C32 C33 -1.6(3) . . . . no
C11 C31 C36 C35 -175.93(19) . . . . no
C32 C31 C36 C35 1.3(3) . . . . no
C31 C32 C33 C34 0.7(4) . . . . no
C32 C33 C34 C35 0.5(4) . . . . no
C33 C34 C35 C36 -0.9(4) . . . . no
C34 C35 C36 C31 0.0(3) . . . . no
O4 C37 C38 N4 82.6(2) . . . . no
N4 C39 C40 C41 56.8(3) . . . . no
C39 C40 C41 C42 -54.9(3) . . . . no
C40 C41 C42 C43 55.5(3) . . . . no
C41 C42 C43 N4 -57.7(3) . . . . no
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
O1 O2 2.5203(18) . . no
O1 C7 2.931(2) . . no
O1 C44 3.115(3) . . no
O1 N1 2.732(2) . . no
O2 C44 3.355(3) . . no
O2 C11 2.909(2) . . no
O2 N2 2.676(2) . . no
O2 C8 3.394(2) . 3_656 no
O3 N3 3.174(2) . . no
O3 C24 3.040(3) . . no
O4 C39 3.105(3) . . no
O4 N4 3.144(2) . . no
N1 C10 2.775(3) . . no
N1 N2 2.691(2) . . no
N1 C1 2.918(3) . . no
N2 C8 2.682(2) . . no
N2 C17 2.871(2) . . no
C1 C36 3.536(3) . 3_646 no
C2 C19 3.285(3) . . no
C5 C30 3.473(3) . . no
C5 C26 3.399(4) . . no
C8 C30 3.376(3) . . no
C8 C26 3.482(3) . . no
C8 C17 3.497(3) . 3_646 no
C9 C32 3.491(3) . . no
C10 C16 3.491(3) . 3_656 no
C10 C36 3.575(3) . . no
C10 C32 3.258(3) . . no
C10 C17 3.508(3) . 3_656 no
C13 C36 3.459(3) . . no
C14 C26 3.574(3) . 3_656 no
C35 C41 3.443(4) . 2_666 no
_iucr_refine_instruction_details_constraints
;
#
# Punched on 19/01/17 at 12:21:12
#
#LIST 12
BLOCK SCALE X'S, U'S
RIDE C ( 2,X'S) H ( 21,X'S)
RIDE C ( 4,X'S) H ( 41,X'S)
RIDE C ( 5,X'S) H ( 51,X'S)
RIDE C ( 8,X'S) H ( 81,X'S) H ( 82,X'S)
RIDE C ( 9,X'S) H ( 91,X'S) H ( 92,X'S)
RIDE C ( 10,X'S) H ( 101,X'S) H ( 102,X'S)
RIDE C ( 13,X'S) H ( 131,X'S)
RIDE C ( 14,X'S) H ( 141,X'S)
RIDE C ( 16,X'S) H ( 161,X'S)
RIDE C ( 18,X'S) H ( 181,X'S) H ( 182,X'S)
RIDE C ( 19,X'S) H ( 191,X'S) H ( 192,X'S)
RIDE C ( 20,X'S) H ( 201,X'S) H ( 202,X'S)
RIDE C ( 21,X'S) H ( 211,X'S) H ( 212,X'S)
RIDE C ( 22,X'S) H ( 221,X'S) H ( 222,X'S)
RIDE C ( 23,X'S) H ( 231,X'S) H ( 232,X'S)
RIDE C ( 24,X'S) H ( 241,X'S) H ( 242,X'S)
RIDE C ( 26,X'S) H ( 261,X'S)
RIDE C ( 27,X'S) H ( 271,X'S)
RIDE C ( 28,X'S) H ( 281,X'S)
RIDE C ( 29,X'S) H ( 291,X'S)
RIDE C ( 30,X'S) H ( 301,X'S)
RIDE C ( 32,X'S) H ( 321,X'S)
RIDE C ( 33,X'S) H ( 331,X'S)
RIDE C ( 34,X'S) H ( 341,X'S)
RIDE C ( 35,X'S) H ( 351,X'S)
RIDE C ( 36,X'S) H ( 361,X'S)
RIDE C ( 37,X'S) H ( 371,X'S) H ( 372,X'S)
RIDE C ( 38,X'S) H ( 381,X'S) H ( 382,X'S)
RIDE C ( 39,X'S) H ( 391,X'S) H ( 392,X'S)
RIDE C ( 40,X'S) H ( 401,X'S) H ( 402,X'S)
RIDE C ( 41,X'S) H ( 411,X'S) H ( 412,X'S)
RIDE C ( 42,X'S) H ( 421,X'S) H ( 422,X'S)
RIDE C ( 43,X'S) H ( 431,X'S) H ( 432,X'S)
RIDE C ( 44,X'S) H ( 441,X'S) H ( 442,X'S)
END
;
_iucr_refine_instruction_details_restraints
;
#
# Punched on 19/01/17 at 12:21:12
#
#LIST 16
NO
REM HREST START (DO NOT REMOVE THIS LINE)
REM HREST END (DO NOT REMOVE THIS LINE)
END
;
#===END
#######################################################################
#
# 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_ral1709ASNQ
_audit_block_doi 10.5517/ccdc.csd.cc20997w
_database_code_depnum_ccdc_archive 'CCDC 1855977'
loop_
_audit_author_name
_audit_author_address
'Anthony Willis'
;Australian National University
Australia
;
_audit_update_record
;
2018-07-16 deposited with the CCDC. 2020-03-16 downloaded from the CCDC.
;
_audit_creation_date 17-02-15
_audit_creation_method CRYSTALS_ver_14.40
_oxford_structure_analysis_title 'Z:\ral1709ASNQ\Tony_ral1709ASNQ_ At 11:44 on'
_chemical_name_systematic ?
_chemical_melting_point ?
_cell_length_a 9.9443(2)
_cell_length_b 10.8213(2)
_cell_length_c 15.0907(3)
_cell_angle_alpha 90.9180(16)
_cell_angle_beta 95.2472(16)
_cell_angle_gamma 94.9377(15)
_cell_volume 1610.64(5)
_symmetry_cell_setting triclinic
_symmetry_space_group_name_H-M 'P -1 '
_symmetry_space_group_name_Hall '-P 1 '
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0181 0.0091 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0311 0.0180 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Ni -3.0029 0.5091 12.8376 3.8785 7.2920 0.2565 4.4438 12.1763 2.3800 66.3421
1.0341 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0492 0.0322 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
S 0.3331 0.5567 6.9053 1.4679 5.2034 22.2151 1.4379 0.2536 1.5863 56.1720
0.8669 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
_cell_formula_units_Z 2
# Given Formula = C33 H38 N2 Ni1 O7 S1
# Dc = 1.37 Fooo = 732.00 Mu = 18.87 M = 665.45
# Found Formula = C33.00 H38 N2 Ni1 O7 S2
# Dc = 1.44 FOOO = 732.00 Mu = 25.04 M = 697.52
_chemical_formula_sum 'C33 H38 N2 Ni O7 S2'
_chemical_formula_moiety ' C29 H24 N2 Ni O4, 2(C2 H6 O S), H2 O '
_chemical_compound_source ' from U of Wollongong'
_chemical_formula_weight 697.52
_cell_measurement_reflns_used 21373
_cell_measurement_theta_min 3
_cell_measurement_theta_max 74
_cell_measurement_temperature 150
_exptl_crystal_description plate
_exptl_crystal_colour orange
_exptl_crystal_size_min 0.065
_exptl_crystal_size_mid 0.112
_exptl_crystal_size_max 0.292
_exptl_crystal_density_diffrn 1.438
_exptl_crystal_density_meas ?
_exptl_crystal_density_method 'not measured'
# Non-dispersive F(000):
_exptl_crystal_F_000 732.000
_exptl_absorpt_coefficient_mu 2.504
# Sheldrick geometric approximatio 0.76 0.85
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro version 1.171.38.43 (Rigaku Oxford Diffraction, 2016)
(Release 29 April 2016; compiled 27 May 2016,16:53)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min 0.68
_exptl_absorpt_correction_T_max 0.85
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
#_diffrn_ambient_temperature 150.01(10)
_diffrn_ambient_environment N~2~
_diffrn_source 'micro-focus sealed X-ray tube'
_diffrn_source_type 'SuperNova (Cu) X-ray Source'
_diffrn_radiation_probe x-ray
_diffrn_radiation_type 'Cu K\a'
_diffrn_radiation_wavelength 1.54184
_diffrn_radiation_monochromator mirror
_diffrn_measurement_device 'four-circle diffractometer'
_diffrn_measurement_device_type 'SuperNova, Dual, Cu at zero, EosS2'
_diffrn_detector 'CCD plate'
_diffrn_detector_type EosS2
_diffrn_measurement_method '\w scans'
# If a reference occurs more than once, delete the author
# and date from subsequent references.
_computing_data_collection 'CrysAlisPro 1.171.38.43 (Rigaku OD, 2016)'
_computing_cell_refinement 'CrysAlisPro 1.171.38.43 (Rigaku OD, 2016)'
_computing_data_reduction 'CrysAlisPro 1.171.38.43 (Rigaku OD, 2016)'
_computing_structure_solution 'SIR92 (Altomare et al., 1994)'
_computing_structure_refinement 'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material 'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics 'PLATON (Spek, 2008)'
_diffrn_standards_interval_time .
_diffrn_standards_interval_count .
_diffrn_standards_number 0
_diffrn_standards_decay_% ?
_diffrn_ambient_temperature 150
_diffrn_reflns_number 32422
_reflns_number_total 6529
_diffrn_reflns_av_R_equivalents 0.019
_diffrn_reflns_av_sigmaI/netI 0.0233
# Number of reflections without Friedels Law is 0
# Number of reflections with Friedels Law is 6529
# Theoretical number of reflections is about 13048
_diffrn_reflns_theta_min 2.941
_diffrn_reflns_theta_max 73.838
_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full 73.838
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_limit_h_min -11
_diffrn_reflns_limit_h_max 12
_diffrn_reflns_limit_k_min -13
_diffrn_reflns_limit_k_max 13
_diffrn_reflns_limit_l_min -17
_diffrn_reflns_limit_l_max 18
_reflns_limit_h_min -12
_reflns_limit_h_max 12
_reflns_limit_k_min -13
_reflns_limit_k_max 13
_reflns_limit_l_min 0
_reflns_limit_l_max 18
_oxford_diffrn_Wilson_B_factor 2.15
_oxford_diffrn_Wilson_scale 0.07
_atom_sites_solution_primary direct #heavy,direct,difmap,geom
# _atom_sites_solution_secondary difmap
_atom_sites_solution_hydrogens difmap
_refine_diff_density_min -0.92
_refine_diff_density_max 1.07
# The current dictionary definitions do not cover the
# situation where the reflections used for refinement were
# selected by a user-defined sigma threshold
# The values actually used during refinement
_oxford_reflns_threshold_expression_ref I>-10.0\s(I)
_refine_ls_number_reflns 6529
_refine_ls_number_restraints 33
_refine_ls_number_parameters 451
_oxford_refine_ls_R_factor_ref 0.0388
_refine_ls_wR_factor_ref 0.0970
_refine_ls_goodness_of_fit_ref 1.0076
_refine_ls_shift/su_max 0.0025843
_refine_ls_shift/su_mean 0.0001025
# The values computed with all filters except I/sigma
_oxford_reflns_number_all 6529
_refine_ls_R_factor_all 0.0388
_refine_ls_wR_factor_all 0.0970
# The values computed with a 2 sigma cutoff - a la SHELX
_reflns_threshold_expression I>2.0\s(I)
_reflns_number_gt 6390
_refine_ls_R_factor_gt 0.0383
_refine_ls_wR_factor_gt 0.0967
# choose from: rm (reference molecule of known chirality),
# ad (anomolous dispersion - Flack), rmad (rm and ad),
# syn (from synthesis), unk (unknown) or . (not applicable).
_chemical_absolute_configuration .
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type full
_refine_ls_hydrogen_treatment mixed #undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme calc
_refine_ls_weighting_details
;
Method= Modified Sheldrick
w=1/[\s^2^(F^2^) + ( 0.04P)^2^ + 1.82P]
,where P=(max(Fo^2^,0) + 2Fc^2^)/3
;
_refine_special_details
# see also _refine_ls_hydrogen for refinement keywords.
;
There is disorder in the packing of the [Ni(C~29~H~24~N~2~O~4~)] molecule so
the methyl group appears to be attached to either C8 or C9.
Two sites were used for each of C8, C9 and C23 (the corresponding sites being
named C98, C99 and C923).
Methyl C23 is bonded to C8, whereas C923 is bonded to C99.
The relative occupancies of these sites were refined appropriately.
Restraints were imposed so corresponding bond lengths should tend
to be equal and so adjacent sites would have similar displacement parameters
to each other.
A subsequent difference electron map showed a peak close to S1
which suggested that this dimethylsulfoxide molecule was disordered
to a small extent, with the 2 C atoms and O atom being common to each
orientation, but with S atom sites on each side of the plane
described by those atoms. This additional S site was included with
an isotropic displacement parameter
and the relative occupancies of the S sites were refined. Restraints were
applied so S---X distances for the minor S site
would tend towards expected values.
H atoms away from the disorder were observed in a difference map
and those bonded to C were positioned geometrically.
The H atoms away from the disorder
were initially refined with soft restraints on the
bond lengths and angles to regularise their geometry
(C---H in the range 0.93--0.98\%A, O---H = 0.83\%A) and with
U~iso~(H) in the range 1.2-1.5 times U~eq~ of the parent atom,
after which the positions were refined with riding constraints
and the displacement parameters were held fixed.
Finally the positions of the H atoms bonded to O were allowed
to refine with distance restraints.
H atoms of the disordered atoms were maintained at calculated positions
and ride on the C atom sites to which they are respectively bonded.
The largest features in the
final difference electron density map are located
near the Ni atom and within the disordered parts of the structure.
;
# Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3
# Replace last . with number of unfound hydrogen atoms attached to an atom.
# ..._refinement_flags_...
# . no refinement constraints S special position constraint on site
# G rigid group refinement of site R riding atom
# D distance or angle restraint on site T thermal displacement constraints
# U Uiso or Uij restraint (rigid bond) P partial occupancy constraint
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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
Ni1 Ni 0.23869(3) 0.41803(3) 0.451053(19) 0.0228 1.0000 Uani . . . . . .
S1 S 0.60246(6) 0.08492(5) 0.10390(3) 0.0309 0.950(2) Uani . . P . . .
S2 S 0.04316(6) 0.21927(5) 0.02367(3) 0.0340 1.0000 Uani . . . . . .
O1 O 0.27331(14) 0.36482(11) 0.33940(8) 0.0255 1.0000 Uani . . . . . .
O2 O 0.20840(17) 0.25235(12) 0.46984(9) 0.0337 1.0000 Uani . . . . . .
O3 O 0.41626(14) 0.37298(12) 0.04977(8) 0.0259 1.0000 Uani D . . . . .
O4 O 0.11686(15) -0.12344(12) 0.60813(9) 0.0286 1.0000 Uani D . . . . .
O5 O 0.4773(2) 0.13839(15) 0.06264(11) 0.0489 1.0000 Uani D . . . . .
O6 O 0.01433(19) 0.13257(15) 0.09792(10) 0.0446 1.0000 Uani . . . . . .
O7 O 0.03695(17) 0.21510(15) 0.27390(10) 0.0361 1.0000 Uani D . . . . .
N1 N 0.2746(2) 0.58520(15) 0.42855(11) 0.0352 1.0000 Uani D . . . . .
N2 N 0.2017(2) 0.46691(14) 0.56396(11) 0.0316 1.0000 Uani D . . . . .
C1 C 0.31532(17) 0.43255(16) 0.27439(11) 0.0192 1.0000 Uani . . . . . .
C2 C 0.34339(18) 0.36865(16) 0.19699(11) 0.0202 1.0000 Uani . . . . . .
C3 C 0.38345(17) 0.43182(16) 0.12379(11) 0.0200 1.0000 Uani . . . . . .
C4 C 0.39225(19) 0.56216(17) 0.12387(12) 0.0235 1.0000 Uani . . . . . .
C5 C 0.36875(18) 0.62532(16) 0.19971(12) 0.0217 1.0000 Uani . . . . . .
C6 C 0.33240(17) 0.56449(16) 0.27759(11) 0.0185 1.0000 Uani . . . . . .
C7 C 0.31303(19) 0.63662(16) 0.35653(12) 0.0228 1.0000 Uani . . . . . .
C8 C 0.2878(5) 0.6606(3) 0.5163(2) 0.0257 0.571(8) Uani D U P . . .
C9 C 0.1769(6) 0.6015(4) 0.5669(3) 0.0334 0.571(8) Uani D U P . . .
C10 C 0.17800(19) 0.39650(17) 0.63128(11) 0.0223 1.0000 Uani . . . . . .
C11 C 0.16539(17) 0.26297(16) 0.62436(11) 0.0194 1.0000 Uani . . . . . .
C12 C 0.13437(18) 0.19159(17) 0.69895(11) 0.0215 1.0000 Uani . . . . . .
C13 C 0.11698(18) 0.06491(17) 0.69573(12) 0.0227 1.0000 Uani . . . . . .
C14 C 0.13068(18) 0.00186(16) 0.61500(12) 0.0214 1.0000 Uani . . . . . .
C15 C 0.1619(2) 0.06742(17) 0.54114(12) 0.0244 1.0000 Uani . . . . . .
C16 C 0.17967(19) 0.19791(17) 0.54322(11) 0.0226 1.0000 Uani . . . . . .
C17 C 0.3363(2) 0.77534(16) 0.35316(12) 0.0236 1.0000 Uani . . . . . .
C18 C 0.2315(2) 0.84288(18) 0.32077(15) 0.0311 1.0000 Uani . . . . . .
C19 C 0.2487(2) 0.97165(19) 0.32050(15) 0.0335 1.0000 Uani . . . . . .
C20 C 0.3712(2) 1.03324(17) 0.35320(13) 0.0321 1.0000 Uani . . . . . .
C21 C 0.4771(2) 0.96627(19) 0.38429(14) 0.0342 1.0000 Uani . . . . . .
C22 C 0.4607(2) 0.83734(18) 0.38375(13) 0.0307 1.0000 Uani . . . . . .
C23 C 0.4237(5) 0.6589(5) 0.5686(4) 0.0386 0.571(8) Uani D U P . . .
C24 C 0.16144(19) 0.45139(16) 0.72131(11) 0.0212 1.0000 Uani . . . . . .
C25 C 0.27135(19) 0.46011(18) 0.78571(12) 0.0262 1.0000 Uani . . . . . .
C26 C 0.2545(2) 0.49485(18) 0.87277(12) 0.0275 1.0000 Uani . . . . . .
C27 C 0.1279(2) 0.52098(17) 0.89548(12) 0.0265 1.0000 Uani . . . . . .
C28 C 0.0187(2) 0.51487(19) 0.83107(13) 0.0300 1.0000 Uani . . . . . .
C29 C 0.0357(2) 0.48011(18) 0.74405(12) 0.0280 1.0000 Uani . . . . . .
C30 C 0.6526(3) 0.1745(2) 0.20383(17) 0.0474 1.0000 Uani D . . . . .
C31 C 0.5431(3) -0.0553(2) 0.15189(15) 0.0400 1.0000 Uani D . . . . .
C32 C 0.1618(2) 0.1500(2) -0.03876(15) 0.0379 1.0000 Uani . . . . . .
C33 C -0.0996(3) 0.1952(3) -0.05751(18) 0.0503 1.0000 Uani . . . . . .
C98 C 0.2014(7) 0.6615(4) 0.4920(3) 0.0307 0.429(8) Uani D U P . . .
C99 C 0.2466(7) 0.6038(5) 0.5793(3) 0.0276 0.429(8) Uani D U P . . .
C923 C 0.3938(6) 0.6312(6) 0.6064(5) 0.0390 0.429(8) Uani D U P . . .
S91 S 0.5225(9) 0.1140(8) 0.1591(6) 0.032(3) 0.050(2) Uiso D . P . . .
H1 H 0.427(3) 0.3015(16) 0.0595(18) 0.0398 1.0000 Uiso D . . . . .
H2 H 0.070(2) -0.152(2) 0.6470(15) 0.0422 1.0000 Uiso D . . . . .
H3 H 0.039(3) 0.198(3) 0.2224(12) 0.0543 1.0000 Uiso D . . . . .
H4 H 0.110(2) 0.250(3) 0.293(2) 0.0544 1.0000 Uiso D . . . . .
H21 H 0.3351 0.2814 0.1961 0.0237 1.0000 Uiso R . . . . .
H41 H 0.4159 0.6038 0.0736 0.0281 1.0000 Uiso R . . . . .
H51 H 0.3780 0.7124 0.2009 0.0257 1.0000 Uiso R . . . . .
H81 H 0.2708 0.7440 0.5042 0.0302 0.571 Uiso R . . . . .
H91 H 0.1841 0.6329 0.6265 0.0397 0.571 Uiso R . . . . .
H92 H 0.0901 0.6142 0.5386 0.0397 0.571 Uiso R . . . . .
H121 H 0.1241 0.2333 0.7530 0.0261 1.0000 Uiso R . . . . .
H131 H 0.0947 0.0211 0.7457 0.0270 1.0000 Uiso R . . . . .
H151 H 0.1716 0.0250 0.4878 0.0293 1.0000 Uiso R . . . . .
H181 H 0.1482 0.8024 0.2993 0.0377 1.0000 Uiso R . . . . .
H191 H 0.1772 1.0169 0.2984 0.0404 1.0000 Uiso R . . . . .
H201 H 0.3814 1.1212 0.3548 0.0389 1.0000 Uiso R . . . . .
H211 H 0.5612 1.0064 0.4066 0.0415 1.0000 Uiso R . . . . .
H221 H 0.5334 0.7924 0.4041 0.0370 1.0000 Uiso R . . . . .
H231 H 0.4921 0.6967 0.5354 0.0458 0.571 Uiso R . . . . .
H232 H 0.4234 0.7032 0.6234 0.0458 0.571 Uiso R . . . . .
H233 H 0.4413 0.5755 0.5800 0.0458 0.571 Uiso R . . . . .
H251 H 0.3562 0.4422 0.7709 0.0314 1.0000 Uiso R . . . . .
H261 H 0.3288 0.4999 0.9152 0.0330 1.0000 Uiso R . . . . .
H271 H 0.1164 0.5426 0.9543 0.0320 1.0000 Uiso R . . . . .
H281 H -0.0666 0.5340 0.8463 0.0363 1.0000 Uiso R . . . . .
H291 H -0.0387 0.4748 0.7005 0.0346 1.0000 Uiso R . . . . .
H301 H 0.6840 0.2564 0.1879 0.0711 1.0000 Uiso R . . . . .
H302 H 0.7231 0.1373 0.2382 0.0709 1.0000 Uiso R . . . . .
H303 H 0.5722 0.1769 0.2358 0.0714 1.0000 Uiso R . . . . .
H311 H 0.5118 -0.1144 0.1051 0.0599 1.0000 Uiso R . . . . .
H312 H 0.6149 -0.0860 0.1898 0.0601 1.0000 Uiso R . . . . .
H313 H 0.4694 -0.0384 0.1848 0.0597 1.0000 Uiso R . . . . .
H321 H 0.2425 0.1405 -0.0001 0.0566 1.0000 Uiso R . . . . .
H322 H 0.1841 0.2038 -0.0863 0.0568 1.0000 Uiso R . . . . .
H323 H 0.1242 0.0699 -0.0618 0.0561 1.0000 Uiso R . . . . .
H331 H -0.1777 0.2215 -0.0326 0.0745 1.0000 Uiso R . . . . .
H332 H -0.0824 0.2432 -0.1087 0.0744 1.0000 Uiso R . . . . .
H333 H -0.1160 0.1087 -0.0743 0.0738 1.0000 Uiso R . . . . .
H981 H 0.2310 0.7473 0.4913 0.0364 0.429 Uiso R . . . . .
H982 H 0.1058 0.6507 0.4788 0.0364 0.429 Uiso R . . . . .
H991 H 0.1973 0.6352 0.6244 0.0337 0.429 Uiso R . . . . .
H9231 H 0.4164 0.5929 0.6613 0.0468 0.429 Uiso R . . . . .
H9232 H 0.4146 0.7184 0.6130 0.0468 0.429 Uiso R . . . . .
H9233 H 0.4445 0.5997 0.5620 0.0468 0.429 Uiso R . . . . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Ni1 0.0395(2) 0.01560(16) 0.01309(15) -0.00085(11) 0.00735(12) -0.00397(12)
S1 0.0382(3) 0.0277(3) 0.0280(3) 0.00190(19) 0.0058(2) 0.0075(2)
S2 0.0470(3) 0.0268(2) 0.0283(2) -0.00454(19) 0.0065(2) 0.0012(2)
O1 0.0435(8) 0.0171(6) 0.0164(6) 0.0008(5) 0.0100(5) -0.0028(5)
O2 0.0662(10) 0.0195(6) 0.0157(6) -0.0008(5) 0.0141(6) -0.0053(6)
O3 0.0385(7) 0.0246(6) 0.0157(6) -0.0001(5) 0.0085(5) 0.0019(6)
O4 0.0444(8) 0.0170(6) 0.0260(7) 0.0037(5) 0.0120(6) 0.0017(5)
O5 0.0686(12) 0.0380(9) 0.0385(9) -0.0072(7) -0.0198(8) 0.0237(8)
O6 0.0669(11) 0.0399(9) 0.0252(7) -0.0031(6) 0.0074(7) -0.0084(8)
O7 0.0478(9) 0.0358(8) 0.0223(7) 0.0001(6) 0.0072(6) -0.0145(7)
N1 0.0661(12) 0.0192(8) 0.0219(8) -0.0027(6) 0.0199(8) -0.0023(8)
N2 0.0592(11) 0.0166(7) 0.0191(8) -0.0014(6) 0.0106(7) -0.0027(7)
C1 0.0219(8) 0.0204(8) 0.0152(8) 0.0022(6) 0.0028(6) -0.0003(6)
C2 0.0242(8) 0.0191(8) 0.0172(8) 0.0005(6) 0.0027(6) 0.0006(6)
C3 0.0207(8) 0.0249(9) 0.0142(8) -0.0006(6) 0.0019(6) 0.0001(6)
C4 0.0295(9) 0.0247(9) 0.0163(8) 0.0045(7) 0.0051(7) -0.0014(7)
C5 0.0261(9) 0.0187(8) 0.0198(8) 0.0029(6) 0.0025(7) -0.0021(7)
C6 0.0197(8) 0.0193(8) 0.0161(8) 0.0005(6) 0.0025(6) -0.0006(6)
C7 0.0302(9) 0.0180(8) 0.0203(8) 0.0008(7) 0.0063(7) -0.0012(7)
C8 0.047(3) 0.0156(15) 0.0141(16) -0.0031(11) 0.0065(16) -0.0014(15)
C9 0.058(3) 0.0194(18) 0.023(2) -0.0027(14) 0.014(2) -0.001(2)
C10 0.0297(9) 0.0223(9) 0.0144(8) -0.0012(6) 0.0029(7) -0.0015(7)
C11 0.0227(8) 0.0192(8) 0.0158(8) 0.0005(6) 0.0019(6) -0.0009(6)
C12 0.0261(9) 0.0234(9) 0.0150(8) 0.0007(6) 0.0033(6) 0.0013(7)
C13 0.0284(9) 0.0230(9) 0.0172(8) 0.0052(7) 0.0040(7) 0.0013(7)
C14 0.0237(8) 0.0187(8) 0.0220(8) 0.0025(7) 0.0029(7) 0.0015(6)
C15 0.0363(10) 0.0194(8) 0.0175(8) -0.0011(6) 0.0064(7) -0.0005(7)
C16 0.0314(9) 0.0205(8) 0.0156(8) 0.0017(6) 0.0047(7) -0.0015(7)
C17 0.0367(10) 0.0177(8) 0.0172(8) 0.0002(6) 0.0105(7) -0.0007(7)
C18 0.0288(10) 0.0243(9) 0.0410(11) -0.0001(8) 0.0108(8) -0.0010(7)
C19 0.0368(11) 0.0239(9) 0.0427(12) 0.0038(8) 0.0144(9) 0.0068(8)
C20 0.0515(12) 0.0175(9) 0.0285(10) -0.0010(7) 0.0148(9) -0.0024(8)
C21 0.0460(12) 0.0262(10) 0.0274(10) -0.0024(8) -0.0015(9) -0.0092(9)
C22 0.0416(11) 0.0251(9) 0.0234(9) 0.0014(7) -0.0043(8) -0.0005(8)
C23 0.041(2) 0.040(2) 0.031(3) -0.0031(19) -0.005(2) -0.0047(18)
C24 0.0324(9) 0.0165(8) 0.0141(8) 0.0009(6) 0.0038(7) -0.0024(7)
C25 0.0260(9) 0.0297(9) 0.0221(9) -0.0031(7) 0.0043(7) -0.0027(7)
C26 0.0321(10) 0.0303(10) 0.0183(9) -0.0025(7) -0.0021(7) -0.0023(8)
C27 0.0410(11) 0.0240(9) 0.0150(8) -0.0023(7) 0.0058(7) 0.0031(8)
C28 0.0330(10) 0.0332(10) 0.0254(9) -0.0028(8) 0.0057(8) 0.0099(8)
C29 0.0326(10) 0.0313(10) 0.0200(9) -0.0015(7) -0.0025(7) 0.0074(8)
C30 0.0575(15) 0.0342(12) 0.0460(14) -0.0030(10) -0.0196(12) 0.0044(11)
C31 0.0571(14) 0.0320(11) 0.0304(11) 0.0002(9) 0.0034(10) 0.0024(10)
C32 0.0433(12) 0.0361(11) 0.0344(11) -0.0047(9) 0.0050(9) 0.0035(9)
C33 0.0468(14) 0.0548(15) 0.0491(15) 0.0072(12) -0.0015(11) 0.0094(12)
C98 0.051(4) 0.020(2) 0.022(2) -0.0026(17) 0.007(2) 0.003(2)
C99 0.051(4) 0.014(2) 0.017(2) -0.0047(16) 0.009(3) -0.006(3)
C923 0.048(3) 0.037(3) 0.030(3) 0.002(2) -0.002(3) -0.004(2)
_refine_ls_extinction_method None
_oxford_refine_ls_scale 3.76(4)
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Ni1 . O1 . 1.8434(12) yes
Ni1 . O2 . 1.8232(13) yes
Ni1 . N1 . 1.8563(17) yes
Ni1 . N2 . 1.8541(16) yes
S1 . O5 . 1.5055(17) yes
S1 . C30 . 1.788(2) yes
S1 . C31 . 1.770(2) yes
S2 . O6 . 1.5047(17) yes
S2 . C32 . 1.781(2) yes
S2 . C33 . 1.787(3) yes
O1 . C1 . 1.311(2) yes
O2 . C16 . 1.306(2) yes
O3 . C3 . 1.356(2) yes
O3 . H1 . 0.803(16) no
O4 . C14 . 1.352(2) yes
O4 . H2 . 0.828(17) no
O5 . S91 . 1.518(9) yes
O7 . H3 . 0.800(17) no
O7 . H4 . 0.811(17) no
N1 . C7 . 1.302(2) yes
N1 . C8 . 1.533(3) yes
N1 . C98 . 1.527(5) yes
N2 . C9 . 1.498(4) yes
N2 . C10 . 1.306(2) yes
N2 . C99 . 1.517(5) yes
C1 . C2 . 1.410(2) yes
C1 . C6 . 1.423(2) yes
C2 . C3 . 1.380(2) yes
C2 . H21 . 0.941 no
C3 . C4 . 1.406(3) yes
C4 . C5 . 1.372(3) yes
C4 . H41 . 0.927 no
C5 . C6 . 1.417(2) yes
C5 . H51 . 0.939 no
C6 . C7 . 1.450(2) yes
C7 . C17 . 1.501(2) yes
C8 . C9 . 1.503(5) yes
C8 . C23 . 1.503(5) yes
C8 . H81 . 0.950 no
C9 . H91 . 0.950 no
C9 . H92 . 0.950 no
C10 . C11 . 1.441(2) yes
C10 . C24 . 1.502(2) yes
C11 . C12 . 1.417(2) yes
C11 . C16 . 1.427(2) yes
C12 . C13 . 1.366(3) yes
C12 . H121 . 0.943 no
C13 . C14 . 1.410(2) yes
C13 . H131 . 0.932 no
C14 . C15 . 1.376(2) yes
C15 . C16 . 1.407(2) yes
C15 . H151 . 0.937 no
C17 . C18 . 1.382(3) yes
C17 . C22 . 1.391(3) yes
C18 . C19 . 1.389(3) yes
C18 . H181 . 0.931 no
C19 . C20 . 1.383(3) yes
C19 . H191 . 0.937 no
C20 . C21 . 1.380(3) yes
C20 . H201 . 0.949 no
C21 . C22 . 1.391(3) yes
C21 . H211 . 0.940 no
C22 . H221 . 0.937 no
C23 . H231 . 0.950 no
C23 . H232 . 0.950 no
C23 . H233 . 0.950 no
C24 . C25 . 1.390(3) yes
C24 . C29 . 1.385(3) yes
C25 . C26 . 1.390(3) yes
C25 . H251 . 0.928 no
C26 . C27 . 1.385(3) yes
C26 . H261 . 0.930 no
C27 . C28 . 1.386(3) yes
C27 . H271 . 0.934 no
C28 . C29 . 1.390(3) yes
C28 . H281 . 0.937 no
C29 . H291 . 0.941 no
C30 . S91 . 1.496(9) yes
C30 . H301 . 0.956 no
C30 . H302 . 0.955 no
C30 . H303 . 0.972 no
C31 . S91 . 1.863(9) yes
C31 . H311 . 0.956 no
C31 . H312 . 0.960 no
C31 . H313 . 0.950 no
C32 . H321 . 0.963 no
C32 . H322 . 0.960 no
C32 . H323 . 0.961 no
C33 . H331 . 0.956 no
C33 . H332 . 0.958 no
C33 . H333 . 0.962 no
C98 . C99 . 1.515(6) yes
C98 . H981 . 0.950 no
C98 . H982 . 0.950 no
C99 . C923 . 1.486(7) yes
C99 . H991 . 0.950 no
C923 . H9231 . 0.950 no
C923 . H9232 . 0.950 no
C923 . H9233 . 0.950 no
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O1 . Ni1 . O2 . 83.37(6) yes
O1 . Ni1 . N1 . 94.55(6) yes
O2 . Ni1 . N1 . 177.62(7) yes
O1 . Ni1 . N2 . 178.33(6) yes
O2 . Ni1 . N2 . 95.00(6) yes
N1 . Ni1 . N2 . 87.09(7) yes
O5 . S1 . C30 . 105.59(11) yes
O5 . S1 . C31 . 105.22(12) yes
C30 . S1 . C31 . 98.82(12) yes
O6 . S2 . C32 . 106.48(11) yes
O6 . S2 . C33 . 106.05(12) yes
C32 . S2 . C33 . 97.20(12) yes
Ni1 . O1 . C1 . 127.74(11) yes
Ni1 . O2 . C16 . 128.11(12) yes
C3 . O3 . H1 . 110.7(19) no
C14 . O4 . H2 . 109.4(19) no
H3 . O7 . H4 . 109(3) no
Ni1 . N1 . C7 . 128.88(13) yes
Ni1 . N1 . C8 . 109.61(15) yes
C7 . N1 . C8 . 120.00(18) yes
Ni1 . N1 . C98 . 108.9(2) yes
C7 . N1 . C98 . 118.6(2) yes
Ni1 . N2 . C9 . 111.0(2) yes
Ni1 . N2 . C10 . 127.80(13) yes
C9 . N2 . C10 . 120.4(2) yes
Ni1 . N2 . C99 . 109.4(2) yes
C10 . N2 . C99 . 120.2(2) yes
O1 . C1 . C2 . 116.87(15) yes
O1 . C1 . C6 . 124.01(15) yes
C2 . C1 . C6 . 119.12(15) yes
C1 . C2 . C3 . 121.19(16) yes
C1 . C2 . H21 . 118.7 no
C3 . C2 . H21 . 120.1 no
C2 . C3 . O3 . 122.51(16) yes
C2 . C3 . C4 . 120.28(16) yes
O3 . C3 . C4 . 117.21(15) yes
C3 . C4 . C5 . 118.93(16) yes
C3 . C4 . H41 . 119.7 no
C5 . C4 . H41 . 121.3 no
C4 . C5 . C6 . 122.69(16) yes
C4 . C5 . H51 . 119.3 no
C6 . C5 . H51 . 118.0 no
C1 . C6 . C5 . 117.59(15) yes
C1 . C6 . C7 . 122.41(15) yes
C5 . C6 . C7 . 120.00(15) yes
C6 . C7 . N1 . 122.27(16) yes
C6 . C7 . C17 . 117.98(15) yes
N1 . C7 . C17 . 119.74(16) yes
N1 . C8 . C9 . 104.0(3) yes
N1 . C8 . C23 . 113.8(3) yes
C9 . C8 . C23 . 111.0(5) yes
N1 . C8 . H81 . 109.3 no
C9 . C8 . H81 . 109.4 no
C23 . C8 . H81 . 109.3 no
C8 . C9 . N2 . 102.7(3) yes
C8 . C9 . H91 . 111.3 no
N2 . C9 . H91 . 111.2 no
C8 . C9 . H92 . 111.1 no
N2 . C9 . H92 . 111.0 no
H91 . C9 . H92 . 109.5 no
N2 . C10 . C11 . 122.76(16) yes
N2 . C10 . C24 . 121.29(16) yes
C11 . C10 . C24 . 115.94(15) yes
C10 . C11 . C12 . 120.13(15) yes
C10 . C11 . C16 . 122.19(15) yes
C12 . C11 . C16 . 117.66(15) yes
C11 . C12 . C13 . 122.84(16) yes
C11 . C12 . H121 . 118.7 no
C13 . C12 . H121 . 118.5 no
C12 . C13 . C14 . 118.90(16) yes
C12 . C13 . H131 . 120.5 no
C14 . C13 . H131 . 120.6 no
C13 . C14 . O4 . 121.60(16) yes
C13 . C14 . C15 . 120.21(16) yes
O4 . C14 . C15 . 118.17(16) yes
C14 . C15 . C16 . 121.62(16) yes
C14 . C15 . H151 . 119.9 no
C16 . C15 . H151 . 118.5 no
C11 . C16 . C15 . 118.77(16) yes
C11 . C16 . O2 . 123.82(16) yes
C15 . C16 . O2 . 117.41(16) yes
C7 . C17 . C18 . 119.41(17) yes
C7 . C17 . C22 . 121.20(17) yes
C18 . C17 . C22 . 119.38(17) yes
C17 . C18 . C19 . 120.49(19) yes
C17 . C18 . H181 . 120.2 no
C19 . C18 . H181 . 119.3 no
C18 . C19 . C20 . 120.0(2) yes
C18 . C19 . H191 . 120.1 no
C20 . C19 . H191 . 119.9 no
C19 . C20 . C21 . 119.76(18) yes
C19 . C20 . H201 . 119.6 no
C21 . C20 . H201 . 120.6 no
C20 . C21 . C22 . 120.38(19) yes
C20 . C21 . H211 . 121.0 no
C22 . C21 . H211 . 118.6 no
C17 . C22 . C21 . 119.92(19) yes
C17 . C22 . H221 . 120.1 no
C21 . C22 . H221 . 119.9 no
C8 . C23 . H231 . 109.5 no
C8 . C23 . H232 . 109.5 no
H231 . C23 . H232 . 109.5 no
C8 . C23 . H233 . 109.4 no
H231 . C23 . H233 . 109.5 no
H232 . C23 . H233 . 109.5 no
C10 . C24 . C25 . 118.89(16) yes
C10 . C24 . C29 . 121.11(16) yes
C25 . C24 . C29 . 119.59(16) yes
C24 . C25 . C26 . 120.15(18) yes
C24 . C25 . H251 . 120.2 no
C26 . C25 . H251 . 119.7 no
C25 . C26 . C27 . 119.97(17) yes
C25 . C26 . H261 . 119.2 no
C27 . C26 . H261 . 120.8 no
C26 . C27 . C28 . 120.05(17) yes
C26 . C27 . H271 . 119.8 no
C28 . C27 . H271 . 120.1 no
C27 . C28 . C29 . 119.89(18) yes
C27 . C28 . H281 . 120.0 no
C29 . C28 . H281 . 120.1 no
C28 . C29 . C24 . 120.32(18) yes
C28 . C29 . H291 . 119.9 no
C24 . C29 . H291 . 119.8 no
S1 . C30 . H301 . 108.3 no
S1 . C30 . H302 . 109.9 no
H301 . C30 . H302 . 110.1 no
S1 . C30 . H303 . 106.7 no
H301 . C30 . H303 . 110.2 no
H302 . C30 . H303 . 111.5 no
S1 . C31 . H311 . 108.7 no
S1 . C31 . H312 . 109.8 no
H311 . C31 . H312 . 110.3 no
S1 . C31 . H313 . 107.8 no
H311 . C31 . H313 . 109.3 no
H312 . C31 . H313 . 110.9 no
S2 . C32 . H321 . 108.6 no
S2 . C32 . H322 . 108.9 no
H321 . C32 . H322 . 109.2 no
S2 . C32 . H323 . 110.1 no
H321 . C32 . H323 . 109.2 no
H322 . C32 . H323 . 110.7 no
S2 . C33 . H331 . 108.9 no
S2 . C33 . H332 . 109.2 no
H331 . C33 . H332 . 109.6 no
S2 . C33 . H333 . 110.3 no
H331 . C33 . H333 . 108.9 no
H332 . C33 . H333 . 109.9 no
N1 . C98 . C99 . 99.6(4) yes
N1 . C98 . H981 . 111.8 no
C99 . C98 . H981 . 111.8 no
N1 . C98 . H982 . 111.9 no
C99 . C98 . H982 . 112.0 no
H981 . C98 . H982 . 109.5 no
N2 . C99 . C98 . 103.7(4) yes
N2 . C99 . C923 . 114.4(5) yes
C98 . C99 . C923 . 113.1(6) yes
N2 . C99 . H991 . 108.5 no
C98 . C99 . H991 . 108.5 no
C923 . C99 . H991 . 108.5 no
C99 . C923 . H9231 . 109.5 no
C99 . C923 . H9232 . 109.5 no
H9231 . C923 . H9232 . 109.5 no
C99 . C923 . H9233 . 109.4 no
H9231 . C923 . H9233 . 109.5 no
H9232 . C923 . H9233 . 109.5 no
C31 . S91 . O5 . 100.4(5) yes
C31 . S91 . C30 . 106.6(5) yes
O5 . S91 . C30 . 121.4(6) yes
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_site_symmetry_D
_geom_hbond_atom_site_label_H
_geom_hbond_site_symmetry_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_angle_DHA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_publ_flag
O3 . H1 . O5 . 168(3) 0.80(2) 1.88(2) 2.666(4) yes
O4 . H2 . O7 2_556 177(3) 0.83(2) 1.78(2) 2.605(4) yes
O7 . H3 . O6 . 169(3) 0.80(2) 1.98(2) 2.771(4) yes
O7 . H4 . O1 . 169(3) 0.81(2) 2.03(2) 2.827(4) yes
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 -175.83(16) . . . . no
N1 Ni1 O1 C1 3.01(16) . . . . no
O1 Ni1 O2 C16 176.56(18) . . . . no
N2 Ni1 O2 C16 -3.81(19) . . . . no
O1 Ni1 N1 C7 -1.1(2) . . . . no
O1 Ni1 N1 C8 -166.9(2) . . . . no
N2 Ni1 N1 C7 179.2(2) . . . . no
N2 Ni1 N1 C8 13.5(2) . . . . no
O2 Ni1 N2 C9 -163.5(3) . . . . no
O2 Ni1 N2 C10 6.4(2) . . . . no
N1 Ni1 N2 C9 17.7(3) . . . . no
N1 Ni1 N2 C10 -172.5(2) . . . . no
Ni1 O1 C1 C2 175.74(12) . . . . no
Ni1 O1 C1 C6 -4.9(3) . . . . no
Ni1 O2 C16 C11 0.7(3) . . . . no
Ni1 O2 C16 C15 -179.40(14) . . . . no
Ni1 N1 C7 C6 1.1(3) . . . . no
Ni1 N1 C7 C17 179.97(15) . . . . no
C8 N1 C7 C6 165.5(3) . . . . no
C8 N1 C7 C17 -15.6(3) . . . . no
Ni1 N1 C8 C9 -40.8(3) . . . . no
Ni1 N1 C8 C23 80.1(3) . . . . no
C7 N1 C8 C9 152.0(3) . . . . no
C7 N1 C8 C23 -87.1(3) . . . . no
Ni1 N2 C9 C8 -43.9(4) . . . . no
C10 N2 C9 C8 145.4(3) . . . . no
Ni1 N2 C10 C11 -5.7(3) . . . . no
Ni1 N2 C10 C24 174.64(14) . . . . no
C9 N2 C10 C11 163.3(3) . . . . no
C9 N2 C10 C24 -16.4(4) . . . . no
O1 C1 C2 C3 177.66(16) . . . . no
C6 C1 C2 C3 -1.8(3) . . . . no
O1 C1 C6 C5 -175.36(16) . . . . no
O1 C1 C6 C7 4.2(3) . . . . no
C2 C1 C6 C5 4.0(2) . . . . no
C2 C1 C6 C7 -176.43(17) . . . . no
C1 C2 C3 O3 177.35(16) . . . . no
C1 C2 C3 C4 -2.4(3) . . . . no
O3 C3 C4 C5 -175.66(16) . . . . no
C2 C3 C4 C5 4.1(3) . . . . no
C3 C4 C5 C6 -1.7(3) . . . . no
C4 C5 C6 C1 -2.4(3) . . . . no
C4 C5 C6 C7 178.09(17) . . . . no
C1 C6 C7 N1 -2.2(3) . . . . no
C1 C6 C7 C17 178.86(16) . . . . no
C5 C6 C7 N1 177.33(18) . . . . no
C5 C6 C7 C17 -1.6(3) . . . . no
N1 C7 C17 C18 -92.4(2) . . . . no
N1 C7 C17 C22 86.3(2) . . . . no
C6 C7 C17 C18 86.5(2) . . . . no
C6 C7 C17 C22 -94.8(2) . . . . no
N1 C8 C9 N2 52.1(4) . . . . no
C23 C8 C9 N2 -70.7(4) . . . . no
N2 C10 C11 C12 -177.53(18) . . . . no
N2 C10 C11 C16 0.8(3) . . . . no
C24 C10 C11 C12 2.1(2) . . . . no
C24 C10 C11 C16 -179.53(17) . . . . no
N2 C10 C24 C25 -98.7(2) . . . . no
N2 C10 C24 C29 88.6(2) . . . . no
C11 C10 C24 C25 81.6(2) . . . . no
C11 C10 C24 C29 -91.1(2) . . . . no
C10 C11 C12 C13 177.91(17) . . . . no
C16 C11 C12 C13 -0.5(3) . . . . no
C10 C11 C16 O2 1.8(3) . . . . no
C10 C11 C16 C15 -178.12(17) . . . . no
C12 C11 C16 O2 -179.81(18) . . . . no
C12 C11 C16 C15 0.3(3) . . . . no
C11 C12 C13 C14 0.2(3) . . . . no
C12 C13 C14 O4 178.89(17) . . . . no
C12 C13 C14 C15 0.4(3) . . . . no
O4 C14 C15 C16 -179.18(17) . . . . no
C13 C14 C15 C16 -0.7(3) . . . . no
C14 C15 C16 O2 -179.63(18) . . . . no
C14 C15 C16 C11 0.3(3) . . . . no
C7 C17 C18 C19 177.23(19) . . . . no
C22 C17 C18 C19 -1.5(3) . . . . no
C7 C17 C22 C21 -176.51(18) . . . . no
C18 C17 C22 C21 2.2(3) . . . . no
C17 C18 C19 C20 -0.3(3) . . . . no
C18 C19 C20 C21 1.4(3) . . . . no
C19 C20 C21 C22 -0.7(3) . . . . no
C20 C21 C22 C17 -1.1(3) . . . . no
C10 C24 C25 C26 -171.43(17) . . . . no
C29 C24 C25 C26 1.4(3) . . . . no
C10 C24 C29 C28 171.27(18) . . . . no
C25 C24 C29 C28 -1.4(3) . . . . no
C24 C25 C26 C27 -0.1(3) . . . . no
C25 C26 C27 C28 -1.3(3) . . . . no
C26 C27 C28 C29 1.3(3) . . . . no
C27 C28 C29 C24 0.1(3) . . . . no
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
Ni1 O7 3.7505(16) . . no
Ni1 C23 3.565(5) . 2_666 no
Ni1 C923 3.911(6) . 2_666 no
S1 O5 3.4490(17) . 2_655 no
S2 C27 3.657(2) . 2_566 no
S91 C20 3.503(9) . 1_545 no
S91 O3 3.469(9) . . no
S91 C2 3.475(9) . . no
O1 N1 2.718(2) . . no
O1 C23 3.233(5) . 2_666 no
O1 O7 2.828(2) . . no
O1 C923 3.333(6) . 2_666 no
O1 O2 2.4386(18) . . no
O1 C7 2.938(2) . . no
O2 N2 2.711(2) . . no
O2 C10 2.925(2) . . no
O3 O5 2.667(2) . . no
O3 C26 3.340(2) . 1_554 no
O4 O7 2.605(2) . 2_556 no
O4 C9 3.149(5) . 1_545 no
O4 C8 3.359(4) . 1_545 no
O4 C99 3.359(6) . 1_545 no
O4 C98 3.110(5) . 1_545 no
O5 C31 3.330(3) . 2_655 no
O5 C32 3.376(3) . . no
O6 O7 2.771(2) . . no
O7 C13 3.333(2) . 2_556 no
O7 C28 3.409(3) . 2_566 no
O7 C14 3.327(2) . 2_556 no
N1 N2 2.556(2) . . no
N1 C1 2.910(2) . . no
N1 C99 2.325(5) . . no
N1 C9 2.392(5) . . no
N2 C8 2.344(4) . . no
N2 C98 2.385(5) . . no
N2 C16 2.910(2) . . no
C1 C23 3.567(6) . 2_666 no
C1 C923 3.393(7) . 2_666 no
C4 C25 3.525(3) . 2_666 no
C5 C22 3.575(3) . . no
C5 C18 3.408(3) . . no
C8 C22 3.287(4) . . no
C9 C29 3.365(5) . . no
C12 C29 3.429(3) . . no
C12 C25 3.299(3) . . no
C14 C15 3.591(3) . 2_556 no
C15 C15 3.527(3) . 2_556 no
C17 C23 3.566(6) . . no
C18 C98 3.290(5) . . no
C21 C21 3.537(3) . 2_676 no
C22 C23 3.447(6) . . no
C24 C923 3.493(7) . . no
C25 C923 3.551(7) . . no
C25 C99 3.502(5) . . no
C29 C99 3.598(6) . . no
_iucr_refine_instruction_details_constraints
;
#
# Punched on 15/02/17 at 14:24:44
#
#LIST 12
BLOCK SCALE X'S, NI(1,U'S) UNTIL C(7)
CONT C(8,U'S,OCC) UNTIL C(9)
CONT C(10,U'S) UNTIL C(22) C(23,U'S,OCC)
CONT C(24,U'S) UNTIL C(33) C(98,U'S,OCC) UNTIL C(923)
CONT H(1,X'S) UNTIL H(4)
CONT S(91,U[ISO],OCC) S(1,OCC)
EQUIV S(1,OCC) S(91,OCC)
WEIGHT -1 S(91,OCC)
EQUIV C(8,OCC) C(9,OCC) C(23,OCC)
CONT C(98,OCC) C(99,OCC) C(923,OCC)
WEIGHT -1 C(98,OCC) C(99,OCC) C(923,OCC)
RIDE C ( 2,X'S) H( 21,X'S)
RIDE C ( 4,X'S) H( 41,X'S)
RIDE C ( 5,X'S) H( 51,X'S)
RIDE C(8,X'S) H(81,X'S)
RIDE C(9,X'S) H(91,X'S) H(92,X'S)
RIDE C(23,X'S) H(231,X'S) H(232,X'S) H(233,X'S)
RIDE C ( 12,X'S) H( 121,X'S)
RIDE C ( 13,X'S) H( 131,X'S)
RIDE C ( 15,X'S) H( 151,X'S)
RIDE C ( 18,X'S) H( 181,X'S)
RIDE C ( 19,X'S) H( 191,X'S)
RIDE C ( 20,X'S) H( 201,X'S)
RIDE C ( 21,X'S) H( 211,X'S)
RIDE C ( 22,X'S) H( 221,X'S)
RIDE C ( 25,X'S) H( 251,X'S)
RIDE C ( 26,X'S) H( 261,X'S)
RIDE C ( 27,X'S) H( 271,X'S)
RIDE C ( 28,X'S) H( 281,X'S)
RIDE C ( 29,X'S) H( 291,X'S)
RIDE C(98,X'S) H(981,X'S) H(982,X'S)
RIDE C(99,X'S) H(991,X'S)
RIDE C(923,X'S) H(9231,X'S) H(9232,X'S) H(9233,X'S)
RIDE C(30,X'S) H(301,X'S) H(302,X'S) H(303,X'S)
RIDE C(31,X'S) H(311,X'S) H(312,X'S) H(313,X'S)
RIDE C(32,X'S) H(321,X'S) H(322,X'S) H(323,X'S)
RIDE C(33,X'S) H(331,X'S) H(332,X'S) H(333,X'S)
END
;
_iucr_refine_instruction_details_restraints
;
#
# Punched on 15/02/17 at 14:24:44
#
#LIST 16
DIST 0.0, .01 = MEAN N(1) TO C(8), N(1) TO C(98)
DIST 0.0, .01 = MEAN N(2) TO C(9), N(2) TO C(99)
DIST 0.0, .01 = MEAN C(8) TO C(9), C(98) TO C(99)
DIST 0.0, .01 = MEAN C(8) TO C(23), C(99) TO C(923)
REM
U(IJ) 0.0, .02 = C(8) TO C(98)
U(IJ) 0.0, .02 = C(9) TO C(99)
U(IJ) 0.0, .02 = C(23) TO C(923)
REM
DIST 0.82, .02 = O(3) TO H(1)
DIST 0.82, .02 = O(4) TO H(2)
DIST 0.82, .02 = O(7) TO H(3)
DIST 0.82, .02 = O(7) TO H(4)
REM
DIST 1.50, .02 = S(91) TO O(5)
DIST 1.78, .02 = S(91) TO C(30), S(91) TO C(31)
NO
REM HREST START (DO NOT REMOVE THIS LINE)
REM HREST END (DO NOT REMOVE THIS LINE)
END
;
#===END
#######################################################################
#
# 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_ral1701ESNQ
_audit_block_doi 10.5517/ccdc.csd.cc2099bz
_database_code_depnum_ccdc_archive 'CCDC 1855980'
loop_
_audit_author_name
_audit_author_address
'Anthony Willis'
;Australian National University
Australia
;
_audit_update_record
;
2018-07-16 deposited with the CCDC. 2020-03-16 downloaded from the CCDC.
;
_audit_creation_date 17-01-16
_audit_creation_method CRYSTALS_ver_14.40
_oxford_structure_analysis_title 'Z:\ral1701ESNQ\Tony_ral1701ESNQ_ At 11:48 on'
_chemical_name_systematic ?
_chemical_melting_point ?
_cell_length_a 10.5477(5)
_cell_length_b 15.4745(6)
_cell_length_c 16.5986(8)
_cell_angle_alpha 88.093(3)
_cell_angle_beta 83.802(4)
_cell_angle_gamma 70.576(4)
_cell_volume 2540.1(2)
_symmetry_cell_setting triclinic
_symmetry_space_group_name_H-M 'P -1 '
_symmetry_space_group_name_Hall '-P 1 '
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0181 0.0091 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0311 0.0180 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Ni -3.0029 0.5091 12.8376 3.8785 7.2920 0.2565 4.4438 12.1763 2.3800 66.3421
1.0341 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0492 0.0322 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
_cell_formula_units_Z 2
# Given Formula = C56 H74 N6 Ni1 O6
# Dc = 1.29 Fooo = 1056.00 Mu = 10.00 M = 985.95
# Found Formula = C56 H74 N6 Ni1 O6
# Dc = 1.29 FOOO = 1056.00 Mu = 10.00 M = 985.95
_chemical_formula_sum 'C56 H74 N6 Ni O6'
_chemical_formula_moiety 'C56 H74 N6 Ni O6'
_chemical_compound_source ' from U of Wollongong'
_chemical_formula_weight 985.95
_cell_measurement_reflns_used 5970
_cell_measurement_theta_min 3
_cell_measurement_theta_max 73
_cell_measurement_temperature 150
_exptl_crystal_description plate
_exptl_crystal_colour orange
_exptl_crystal_size_min 0.025
_exptl_crystal_size_mid 0.195
_exptl_crystal_size_max 0.298
_exptl_crystal_density_diffrn 1.289
_exptl_crystal_density_meas ?
_exptl_crystal_density_method 'not measured'
# Non-dispersive F(000):
_exptl_crystal_F_000 1056
_exptl_absorpt_coefficient_mu 1.000
# Sheldrick geometric approximatio 0.82 0.98
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro version 1.171.38.43 (Rigaku Oxford Diffraction, 2016)
(Release 29 April 2016; compiled 27 May 2016,16:53)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min 0.67
_exptl_absorpt_correction_T_max 0.98
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
#_diffrn_ambient_temperature 150.01(10)
_diffrn_ambient_environment N~2~
_diffrn_source 'micro-focus sealed X-ray tube'
_diffrn_source_type 'SuperNova (Cu) X-ray Source'
_diffrn_radiation_probe x-ray
_diffrn_radiation_type 'Cu K\a'
_diffrn_radiation_wavelength 1.54184
_diffrn_radiation_monochromator mirror
_diffrn_measurement_device 'four-circle diffractometer'
_diffrn_measurement_device_type 'SuperNova, Dual, Cu at zero, EosS2'
_diffrn_detector 'CCD plate'
_diffrn_detector_type EosS2
_diffrn_measurement_method '\w scans'
# If a reference occurs more than once, delete the author
# and date from subsequent references.
_computing_data_collection 'CrysAlisPro 1.171.38.43 (Rigaku OD, 2016)'
_computing_cell_refinement 'CrysAlisPro 1.171.38.43 (Rigaku OD, 2016)'
_computing_data_reduction 'CrysAlisPro 1.171.38.43 (Rigaku OD, 2016)'
_computing_structure_solution 'SIR92 (Altomare et al., 1994)'
_computing_structure_refinement 'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material 'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics 'PLATON (Spek, 2008)'
_diffrn_standards_interval_time .
_diffrn_standards_interval_count .
_diffrn_standards_number 0
_diffrn_standards_decay_% ?
_diffrn_ambient_temperature 150
_diffrn_reflns_number 28016
_reflns_number_total 9968
_diffrn_reflns_av_R_equivalents 0.054
_diffrn_reflns_av_sigmaI/netI 0.0854
# Number of reflections without Friedels Law is 0
# Number of reflections with Friedels Law is 9968
# Theoretical number of reflections is about 20594
_diffrn_reflns_theta_min 3.028
_diffrn_reflns_theta_max 73.893
_diffrn_measured_fraction_theta_max 0.968
_diffrn_reflns_theta_full 72.699
_diffrn_measured_fraction_theta_full 0.980
_diffrn_reflns_limit_h_min -12
_diffrn_reflns_limit_h_max 11
_diffrn_reflns_limit_k_min -19
_diffrn_reflns_limit_k_max 18
_diffrn_reflns_limit_l_min -20
_diffrn_reflns_limit_l_max 20
_reflns_limit_h_min -12
_reflns_limit_h_max 12
_reflns_limit_k_min -19
_reflns_limit_k_max 19
_reflns_limit_l_min 0
_reflns_limit_l_max 20
_oxford_diffrn_Wilson_B_factor 3.49
_oxford_diffrn_Wilson_scale 0.20
_atom_sites_solution_primary direct #heavy,direct,difmap,geom
# _atom_sites_solution_secondary difmap
_atom_sites_solution_hydrogens difmap
_refine_diff_density_min -0.63
_refine_diff_density_max 0.77
# The current dictionary definitions do not cover the
# situation where the reflections used for refinement were
# selected by a user-defined sigma threshold
# The values actually used during refinement
_oxford_reflns_threshold_expression_ref I>-10.0\s(I)
_refine_ls_number_reflns 9967
_refine_ls_number_restraints 0
_refine_ls_number_parameters 622
_oxford_refine_ls_R_factor_ref 0.0910
_refine_ls_wR_factor_ref 0.1766
_refine_ls_goodness_of_fit_ref 0.9641
_refine_ls_shift/su_max 0.0021065
_refine_ls_shift/su_mean 0.0003594
# The values computed with all filters except I/sigma
_oxford_reflns_number_all 9967
_refine_ls_R_factor_all 0.0910
_refine_ls_wR_factor_all 0.1766
# The values computed with a 2 sigma cutoff - a la SHELX
_reflns_threshold_expression I>2.0\s(I)
_reflns_number_gt 6999
_refine_ls_R_factor_gt 0.0638
_refine_ls_wR_factor_gt 0.1534
# choose from: rm (reference molecule of known chirality),
# ad (anomolous dispersion - Flack), rmad (rm and ad),
# syn (from synthesis), unk (unknown) or . (not applicable).
_chemical_absolute_configuration .
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type full
_refine_ls_hydrogen_treatment constr #undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme calc
_refine_ls_weighting_details
;
Method= Modified Sheldrick
w=1/[\s^2^(F^2^) + ( 0.07P)^2^ + 2.40P]
,where P=(max(Fo^2^,0) + 2Fc^2^)/3
;
_refine_special_details
# see also _refine_ls_hydrogen for refinement keywords.
;
The H atoms were all located in a difference map, but
were repositioned geometrically.
The H atoms were initially refined with soft restraints on the
bond lengths and angles to regularise their geometry
(C---H in the range 0.93--0.98\%A) and with
U~iso~(H) in the range 1.2-1.5 times U~eq~ of the parent atom,
after which the positions were refined with riding constraints
and the displacement parameters were held fixed.
The largest features in the
final difference electron density map are located
near the Ni atom.
;
# Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3
# Replace last . with number of unfound hydrogen atoms attached to an atom.
# ..._refinement_flags_...
# . no refinement constraints S special position constraint on site
# G rigid group refinement of site R riding atom
# D distance or angle restraint on site T thermal displacement constraints
# U Uiso or Uij restraint (rigid bond) P partial occupancy constraint
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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
Ni1 Ni 0.64393(5) 0.53648(3) 0.54137(3) 0.0388 1.0000 Uani . . . . . .
O1 O 0.6467(2) 0.51260(15) 0.64949(14) 0.0472 1.0000 Uani . . . . . .
O2 O 0.4912(2) 0.63208(14) 0.57319(13) 0.0413 1.0000 Uani . . . . . .
O3 O 0.7959(2) 0.38136(15) 0.89836(14) 0.0505 1.0000 Uani . . . . . .
O4 O 1.3332(2) 0.09313(15) 0.42262(16) 0.0505 1.0000 Uani . . . . . .
O5 O 0.6937(3) 0.69432(18) 0.06692(15) 0.0570 1.0000 Uani . . . . . .
O6 O 0.1508(2) 0.92365(14) 0.57063(15) 0.0462 1.0000 Uani . . . . . .
N1 N 0.8005(3) 0.43974(16) 0.51189(16) 0.0387 1.0000 Uani . . . . . .
N2 N 0.6351(3) 0.56497(16) 0.43254(16) 0.0381 1.0000 Uani . . . . . .
N3 N 0.6690(3) 0.38003(19) 1.07504(18) 0.0491 1.0000 Uani . . . . . .
N4 N 1.6020(3) 0.00762(18) 0.2947(2) 0.0492 1.0000 Uani . . . . . .
N5 N 0.7455(3) 0.6812(2) -0.11857(19) 0.0562 1.0000 Uani . . . . . .
N6 N -0.0408(3) 1.00940(19) 0.7652(2) 0.0526 1.0000 Uani . . . . . .
C1 C 0.7366(3) 0.4489(2) 0.6862(2) 0.0399 1.0000 Uani . . . . . .
C2 C 0.7184(3) 0.4492(2) 0.7714(2) 0.0443 1.0000 Uani . . . . . .
C3 C 0.8064(3) 0.3844(2) 0.8163(2) 0.0425 1.0000 Uani . . . . . .
C4 C 0.9176(3) 0.3160(2) 0.7760(2) 0.0471 1.0000 Uani . . . . . .
C5 C 0.9384(3) 0.3157(2) 0.6943(2) 0.0431 1.0000 Uani . . . . . .
C6 C 0.8508(3) 0.38204(19) 0.6455(2) 0.0379 1.0000 Uani . . . . . .
C7 C 0.8787(3) 0.38000(19) 0.5588(2) 0.0381 1.0000 Uani . . . . . .
C8 C 0.8396(3) 0.4358(2) 0.4239(2) 0.0448 1.0000 Uani . . . . . .
C9 C 0.7138(3) 0.4834(2) 0.3831(2) 0.0428 1.0000 Uani . . . . . .
C10 C 0.5669(3) 0.6425(2) 0.3999(2) 0.0381 1.0000 Uani . . . . . .
C11 C 0.4681(3) 0.71544(19) 0.44777(19) 0.0377 1.0000 Uani . . . . . .
C12 C 0.4015(3) 0.8010(2) 0.4117(2) 0.0413 1.0000 Uani . . . . . .
C13 C 0.2985(3) 0.8682(2) 0.4538(2) 0.0440 1.0000 Uani . . . . . .
C14 C 0.2574(3) 0.8537(2) 0.5342(2) 0.0405 1.0000 Uani . . . . . .
C15 C 0.3217(3) 0.7732(2) 0.5732(2) 0.0406 1.0000 Uani . . . . . .
C16 C 0.4306(3) 0.70381(19) 0.5302(2) 0.0374 1.0000 Uani . . . . . .
C17 C 0.6923(4) 0.4551(2) 0.9416(2) 0.0505 1.0000 Uani . . . . . .
C18 C 0.7147(4) 0.4486(2) 1.0301(2) 0.0526 1.0000 Uani . . . . . .
C19 C 0.6440(4) 0.4013(2) 1.1614(2) 0.0525 1.0000 Uani . . . . . .
C20 C 0.5818(4) 0.3365(3) 1.2077(2) 0.0583 1.0000 Uani . . . . . .
C21 C 0.6776(5) 0.2378(3) 1.1952(2) 0.0628 1.0000 Uani . . . . . .
C22 C 0.7159(5) 0.2162(2) 1.1059(2) 0.0624 1.0000 Uani . . . . . .
C23 C 0.7684(4) 0.2875(2) 1.0627(2) 0.0597 1.0000 Uani . . . . . .
C24 C 1.0020(3) 0.30637(19) 0.5221(2) 0.0378 1.0000 Uani . . . . . .
C25 C 0.9984(3) 0.2177(2) 0.5156(2) 0.0424 1.0000 Uani . . . . . .
C26 C 1.1113(3) 0.1487(2) 0.4823(2) 0.0454 1.0000 Uani . . . . . .
C27 C 1.2291(3) 0.1662(2) 0.4562(2) 0.0412 1.0000 Uani . . . . . .
C28 C 1.2354(3) 0.2541(2) 0.4646(2) 0.0432 1.0000 Uani . . . . . .
C29 C 1.1208(3) 0.3233(2) 0.4973(2) 0.0438 1.0000 Uani . . . . . .
C30 C 1.4645(3) 0.1029(2) 0.4118(2) 0.0506 1.0000 Uani . . . . . .
C31 C 1.5672(4) 0.0113(2) 0.3816(2) 0.0525 1.0000 Uani . . . . . .
C32 C 1.7103(4) -0.0786(2) 0.2716(3) 0.0607 1.0000 Uani . . . . . .
C33 C 1.7553(5) -0.0822(3) 0.1819(3) 0.0753 1.0000 Uani . . . . . .
C34 C 1.6387(5) -0.0691(3) 0.1325(3) 0.0714 1.0000 Uani . . . . . .
C35 C 1.5233(5) 0.0185(3) 0.1601(3) 0.0647 1.0000 Uani . . . . . .
C36 C 1.4863(4) 0.0169(2) 0.2506(2) 0.0555 1.0000 Uani . . . . . .
C37 C 0.5941(3) 0.6568(2) 0.3112(2) 0.0402 1.0000 Uani . . . . . .
C38 C 0.7229(3) 0.6561(2) 0.2794(2) 0.0457 1.0000 Uani . . . . . .
C39 C 0.7521(4) 0.6677(2) 0.1983(2) 0.0465 1.0000 Uani . . . . . .
C40 C 0.6530(4) 0.6816(2) 0.1465(2) 0.0450 1.0000 Uani . . . . . .
C41 C 0.5250(4) 0.6823(2) 0.1757(2) 0.0476 1.0000 Uani . . . . . .
C42 C 0.4960(3) 0.6699(2) 0.2584(2) 0.0435 1.0000 Uani . . . . . .
C43 C 0.5951(4) 0.7235(3) 0.0122(2) 0.0575 1.0000 Uani . . . . . .
C44 C 0.6580(4) 0.7545(3) -0.0651(2) 0.0609 1.0000 Uani . . . . . .
C45 C 0.8752(4) 0.6354(3) -0.0883(3) 0.0622 1.0000 Uani . . . . . .
C46 C 0.9617(4) 0.5571(3) -0.1443(3) 0.0689 1.0000 Uani . . . . . .
C47 C 0.9809(5) 0.5894(4) -0.2291(3) 0.0818 1.0000 Uani . . . . . .
C48 C 0.8463(5) 0.6448(4) -0.2597(3) 0.0782 1.0000 Uani . . . . . .
C49 C 0.7638(5) 0.7189(3) -0.1998(2) 0.0680 1.0000 Uani . . . . . .
C50 C 0.1113(3) 0.9135(2) 0.6543(2) 0.0483 1.0000 Uani . . . . . .
C51 C -0.0140(4) 0.9956(2) 0.6783(2) 0.0543 1.0000 Uani . . . . . .
C52 C -0.1456(5) 1.0987(3) 0.7840(3) 0.0711 1.0000 Uani . . . . . .
C53 C -0.1656(5) 1.1181(3) 0.8740(3) 0.0767 1.0000 Uani . . . . . .
C54 C -0.2071(5) 1.0450(3) 0.9205(3) 0.0801 1.0000 Uani . . . . . .
C55 C -0.1048(6) 0.9511(3) 0.8977(3) 0.0874 1.0000 Uani . . . . . .
C56 C -0.0842(5) 0.9375(3) 0.8062(3) 0.0695 1.0000 Uani . . . . . .
H21 H 0.6443 0.4937 0.7971 0.0530 1.0000 Uiso R . . . . .
H41 H 0.9753 0.2716 0.8065 0.0556 1.0000 Uiso R . . . . .
H51 H 1.0130 0.2710 0.6685 0.0518 1.0000 Uiso R . . . . .
H81 H 0.9064 0.4660 0.4113 0.0540 1.0000 Uiso R . . . . .
H82 H 0.8796 0.3729 0.4062 0.0531 1.0000 Uiso R . . . . .
H91 H 0.7347 0.4980 0.3266 0.0495 1.0000 Uiso R . . . . .
H92 H 0.6584 0.4431 0.3848 0.0503 1.0000 Uiso R . . . . .
H121 H 0.4290 0.8130 0.3584 0.0493 1.0000 Uiso R . . . . .
H131 H 0.2565 0.9237 0.4293 0.0531 1.0000 Uiso R . . . . .
H151 H 0.2954 0.7640 0.6279 0.0482 1.0000 Uiso R . . . . .
H171 H 0.6965 0.5147 0.9209 0.0610 1.0000 Uiso R . . . . .
H172 H 0.6030 0.4510 0.9345 0.0604 1.0000 Uiso R . . . . .
H181 H 0.6633 0.5077 1.0558 0.0632 1.0000 Uiso R . . . . .
H182 H 0.8119 0.4375 1.0354 0.0627 1.0000 Uiso R . . . . .
H191 H 0.7309 0.3978 1.1820 0.0625 1.0000 Uiso R . . . . .
H192 H 0.5815 0.4642 1.1678 0.0623 1.0000 Uiso R . . . . .
H201 H 0.5647 0.3519 1.2667 0.0696 1.0000 Uiso R . . . . .
H202 H 0.4937 0.3421 1.1881 0.0706 1.0000 Uiso R . . . . .
H211 H 0.7639 0.2314 1.2205 0.0751 1.0000 Uiso R . . . . .
H212 H 0.6361 0.1915 1.2201 0.0744 1.0000 Uiso R . . . . .
H221 H 0.7848 0.1543 1.0984 0.0752 1.0000 Uiso R . . . . .
H222 H 0.6332 0.2168 1.0818 0.0746 1.0000 Uiso R . . . . .
H231 H 0.8562 0.2858 1.0827 0.0721 1.0000 Uiso R . . . . .
H232 H 0.7846 0.2742 1.0040 0.0719 1.0000 Uiso R . . . . .
H251 H 0.9217 0.2054 0.5332 0.0513 1.0000 Uiso R . . . . .
H261 H 1.1069 0.0900 0.4775 0.0536 1.0000 Uiso R . . . . .
H281 H 1.3142 0.2669 0.4490 0.0515 1.0000 Uiso R . . . . .
H291 H 1.1247 0.3813 0.5026 0.0533 1.0000 Uiso R . . . . .
H301 H 1.4886 0.1191 0.4628 0.0611 1.0000 Uiso R . . . . .
H302 H 1.4665 0.1504 0.3720 0.0611 1.0000 Uiso R . . . . .
H311 H 1.6501 0.0019 0.4066 0.0628 1.0000 Uiso R . . . . .
H312 H 1.5304 -0.0374 0.3982 0.0632 1.0000 Uiso R . . . . .
H321 H 1.7872 -0.0845 0.3019 0.0726 1.0000 Uiso R . . . . .
H322 H 1.6755 -0.1302 0.2860 0.0728 1.0000 Uiso R . . . . .
H331 H 1.7924 -0.0326 0.1674 0.0897 1.0000 Uiso R . . . . .
H332 H 1.8259 -0.1401 0.1679 0.0903 1.0000 Uiso R . . . . .
H341 H 1.6700 -0.0637 0.0742 0.0862 1.0000 Uiso R . . . . .
H342 H 1.6062 -0.1220 0.1404 0.0860 1.0000 Uiso R . . . . .
H351 H 1.5538 0.0720 0.1471 0.0783 1.0000 Uiso R . . . . .
H352 H 1.4426 0.0258 0.1321 0.0776 1.0000 Uiso R . . . . .
H361 H 1.4145 0.0740 0.2670 0.0663 1.0000 Uiso R . . . . .
H362 H 1.4524 -0.0347 0.2627 0.0671 1.0000 Uiso R . . . . .
H381 H 0.7902 0.6476 0.3141 0.0550 1.0000 Uiso R . . . . .
H391 H 0.8379 0.6682 0.1780 0.0561 1.0000 Uiso R . . . . .
H411 H 0.4589 0.6901 0.1419 0.0572 1.0000 Uiso R . . . . .
H421 H 0.4099 0.6690 0.2782 0.0519 1.0000 Uiso R . . . . .
H431 H 0.5183 0.7751 0.0370 0.0692 1.0000 Uiso R . . . . .
H432 H 0.5627 0.6726 0.0009 0.0696 1.0000 Uiso R . . . . .
H441 H 0.7151 0.7916 -0.0506 0.0734 1.0000 Uiso R . . . . .
H442 H 0.5829 0.7940 -0.0948 0.0730 1.0000 Uiso R . . . . .
H451 H 0.9218 0.6821 -0.0867 0.0753 1.0000 Uiso R . . . . .
H452 H 0.8578 0.6150 -0.0318 0.0745 1.0000 Uiso R . . . . .
H461 H 1.0504 0.5304 -0.1232 0.0827 1.0000 Uiso R . . . . .
H462 H 0.9166 0.5104 -0.1441 0.0831 1.0000 Uiso R . . . . .
H471 H 1.0377 0.6305 -0.2297 0.0981 1.0000 Uiso R . . . . .
H472 H 1.0282 0.5368 -0.2656 0.0981 1.0000 Uiso R . . . . .
H481 H 0.8618 0.6719 -0.3132 0.0940 1.0000 Uiso R . . . . .
H482 H 0.7927 0.6038 -0.2651 0.0940 1.0000 Uiso R . . . . .
H491 H 0.8135 0.7637 -0.1969 0.0820 1.0000 Uiso R . . . . .
H492 H 0.6734 0.7489 -0.2195 0.0821 1.0000 Uiso R . . . . .
H501 H 0.1842 0.9124 0.6859 0.0580 1.0000 Uiso R . . . . .
H502 H 0.0892 0.8568 0.6628 0.0584 1.0000 Uiso R . . . . .
H511 H 0.0007 1.0492 0.6529 0.0644 1.0000 Uiso R . . . . .
H512 H -0.0925 0.9859 0.6595 0.0652 1.0000 Uiso R . . . . .
H521 H -0.1165 1.1457 0.7549 0.0851 1.0000 Uiso R . . . . .
H522 H -0.2320 1.0972 0.7664 0.0850 1.0000 Uiso R . . . . .
H531 H -0.2324 1.1786 0.8866 0.0922 1.0000 Uiso R . . . . .
H532 H -0.0782 1.1169 0.8913 0.0919 1.0000 Uiso R . . . . .
H541 H -0.2130 1.0553 0.9793 0.0962 1.0000 Uiso R . . . . .
H542 H -0.2957 1.0462 0.9047 0.0959 1.0000 Uiso R . . . . .
H551 H -0.0180 0.9477 0.9162 0.1050 1.0000 Uiso R . . . . .
H552 H -0.1363 0.9025 0.9247 0.1052 1.0000 Uiso R . . . . .
H561 H -0.1706 0.9400 0.7862 0.0841 1.0000 Uiso R . . . . .
H562 H -0.0157 0.8768 0.7908 0.0841 1.0000 Uiso R . . . . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Ni1 0.0417(3) 0.0262(2) 0.0399(3) 0.0059(2) -0.0019(2) -0.0013(2)
O1 0.0483(13) 0.0352(11) 0.0416(13) 0.0065(9) -0.0019(10) 0.0067(9)
O2 0.0464(12) 0.0290(10) 0.0389(12) 0.0097(9) -0.0016(9) -0.0015(9)
O3 0.0576(14) 0.0395(12) 0.0416(13) 0.0063(10) -0.0072(11) 0.0012(10)
O4 0.0400(12) 0.0346(11) 0.0709(17) -0.0071(11) 0.0015(11) -0.0059(9)
O5 0.0631(16) 0.0554(15) 0.0434(14) 0.0082(11) -0.0038(12) -0.0087(12)
O6 0.0462(12) 0.0289(10) 0.0519(14) 0.0045(9) -0.0067(10) 0.0034(9)
N1 0.0433(14) 0.0294(12) 0.0395(14) 0.0053(10) -0.0025(11) -0.0077(10)
N2 0.0415(14) 0.0266(11) 0.0411(14) 0.0040(10) -0.0037(11) -0.0052(10)
N3 0.0619(18) 0.0353(14) 0.0433(16) 0.0048(12) -0.0069(13) -0.0070(12)
N4 0.0418(15) 0.0328(13) 0.064(2) -0.0026(12) -0.0011(13) -0.0017(11)
N5 0.068(2) 0.0480(16) 0.0442(17) 0.0083(13) -0.0031(15) -0.0094(14)
N6 0.0493(16) 0.0356(14) 0.0618(19) -0.0034(13) -0.0003(14) -0.0007(12)
C1 0.0389(16) 0.0286(14) 0.0438(17) 0.0071(12) -0.0034(13) -0.0008(12)
C2 0.0439(17) 0.0338(15) 0.0450(18) 0.0057(13) -0.0027(14) -0.0006(13)
C3 0.0470(18) 0.0344(15) 0.0412(17) 0.0066(13) -0.0052(14) -0.0074(13)
C4 0.0458(18) 0.0335(15) 0.052(2) 0.0071(14) -0.0094(15) 0.0011(13)
C5 0.0434(17) 0.0295(14) 0.0476(19) 0.0047(13) -0.0069(14) -0.0001(12)
C6 0.0358(15) 0.0268(13) 0.0464(18) 0.0058(12) -0.0060(13) -0.0040(11)
C7 0.0379(15) 0.0252(13) 0.0477(18) 0.0025(12) -0.0015(13) -0.0071(11)
C8 0.0538(19) 0.0300(14) 0.0415(18) 0.0010(13) 0.0004(15) -0.0034(13)
C9 0.0528(19) 0.0284(14) 0.0406(17) 0.0025(12) -0.0009(14) -0.0062(13)
C10 0.0411(16) 0.0289(14) 0.0419(17) 0.0050(12) -0.0051(13) -0.0089(12)
C11 0.0409(16) 0.0267(13) 0.0412(17) 0.0045(12) -0.0068(13) -0.0052(11)
C12 0.0504(18) 0.0307(14) 0.0389(17) 0.0087(12) -0.0093(14) -0.0078(13)
C13 0.0477(18) 0.0283(14) 0.0489(19) 0.0067(13) -0.0110(15) -0.0018(12)
C14 0.0392(16) 0.0270(13) 0.0481(18) 0.0017(12) -0.0066(14) -0.0008(12)
C15 0.0413(16) 0.0294(14) 0.0425(17) 0.0043(12) -0.0043(13) -0.0008(12)
C16 0.0364(15) 0.0263(13) 0.0458(17) 0.0057(12) -0.0070(13) -0.0050(11)
C17 0.057(2) 0.0379(16) 0.046(2) 0.0041(14) -0.0034(16) -0.0021(15)
C18 0.064(2) 0.0406(17) 0.047(2) 0.0009(14) -0.0062(17) -0.0091(16)
C19 0.057(2) 0.0426(18) 0.046(2) 0.0010(15) -0.0057(16) -0.0009(15)
C20 0.064(2) 0.0459(19) 0.050(2) 0.0053(16) -0.0032(18) 0.0000(17)
C21 0.076(3) 0.045(2) 0.052(2) 0.0095(16) -0.0051(19) -0.0008(18)
C22 0.081(3) 0.0385(18) 0.054(2) 0.0057(16) -0.005(2) -0.0020(18)
C23 0.077(3) 0.0399(18) 0.047(2) -0.0013(15) 0.0031(18) -0.0021(17)
C24 0.0392(16) 0.0264(13) 0.0444(17) 0.0022(12) -0.0045(13) -0.0064(11)
C25 0.0400(16) 0.0297(14) 0.056(2) -0.0018(13) -0.0020(14) -0.0103(12)
C26 0.0433(17) 0.0293(14) 0.060(2) -0.0039(14) -0.0012(15) -0.0084(13)
C27 0.0397(16) 0.0299(14) 0.0495(19) -0.0033(13) -0.0036(14) -0.0054(12)
C28 0.0394(16) 0.0337(15) 0.055(2) -0.0021(14) -0.0031(14) -0.0109(12)
C29 0.0429(17) 0.0279(14) 0.057(2) 0.0005(13) -0.0029(15) -0.0080(12)
C30 0.0444(18) 0.0396(17) 0.064(2) -0.0029(16) -0.0050(16) -0.0078(14)
C31 0.0421(18) 0.0388(17) 0.068(2) 0.0039(16) -0.0043(16) -0.0029(14)
C32 0.049(2) 0.0392(18) 0.083(3) -0.0063(18) -0.0060(19) 0.0010(15)
C33 0.067(3) 0.053(2) 0.087(3) -0.012(2) 0.007(2) 0.002(2)
C34 0.088(3) 0.044(2) 0.072(3) -0.0086(19) 0.004(2) -0.012(2)
C35 0.073(3) 0.0434(19) 0.068(3) -0.0017(18) -0.009(2) -0.0051(18)
C36 0.052(2) 0.0372(17) 0.070(3) 0.0008(16) -0.0067(18) -0.0052(15)
C37 0.0473(17) 0.0299(14) 0.0393(17) 0.0038(12) -0.0068(13) -0.0068(12)
C38 0.0461(18) 0.0393(16) 0.0484(19) 0.0083(14) -0.0068(15) -0.0098(13)
C39 0.0472(18) 0.0400(16) 0.048(2) 0.0068(14) -0.0022(15) -0.0107(14)
C40 0.0559(19) 0.0317(15) 0.0398(17) 0.0032(13) -0.0008(15) -0.0062(13)
C41 0.054(2) 0.0370(16) 0.0466(19) 0.0021(14) -0.0099(15) -0.0069(14)
C42 0.0458(18) 0.0359(15) 0.0461(19) 0.0013(13) -0.0056(14) -0.0096(13)
C43 0.062(2) 0.0462(19) 0.051(2) 0.0044(16) -0.0065(17) 0.0008(16)
C44 0.075(3) 0.0450(19) 0.052(2) 0.0101(16) -0.0054(19) -0.0078(18)
C45 0.067(3) 0.062(2) 0.054(2) 0.0033(18) -0.0094(19) -0.0158(19)
C46 0.061(2) 0.073(3) 0.067(3) -0.008(2) -0.001(2) -0.014(2)
C47 0.076(3) 0.104(4) 0.063(3) -0.006(3) 0.009(2) -0.031(3)
C48 0.102(4) 0.098(4) 0.040(2) 0.007(2) 0.000(2) -0.043(3)
C49 0.091(3) 0.071(3) 0.048(2) 0.014(2) -0.009(2) -0.035(2)
C50 0.0466(18) 0.0337(15) 0.052(2) 0.0032(14) -0.0054(15) 0.0030(13)
C51 0.051(2) 0.0375(17) 0.060(2) -0.0015(15) -0.0081(17) 0.0060(15)
C52 0.075(3) 0.041(2) 0.080(3) -0.0105(19) 0.001(2) 0.0017(19)
C53 0.075(3) 0.057(2) 0.087(3) -0.024(2) 0.010(2) -0.010(2)
C54 0.076(3) 0.076(3) 0.081(3) -0.020(3) 0.019(3) -0.021(2)
C55 0.106(4) 0.067(3) 0.072(3) -0.003(2) 0.023(3) -0.014(3)
C56 0.076(3) 0.043(2) 0.078(3) -0.0073(19) 0.012(2) -0.0102(19)
_refine_ls_extinction_method None
_oxford_refine_ls_scale 2.39(2)
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Ni1 . O1 . 1.822(2) yes
Ni1 . O2 . 1.829(2) yes
Ni1 . N1 . 1.854(3) yes
Ni1 . N2 . 1.850(3) yes
O1 . C1 . 1.305(3) yes
O2 . C16 . 1.313(3) yes
O3 . C3 . 1.355(4) yes
O3 . C17 . 1.438(4) yes
O4 . C27 . 1.371(4) yes
O4 . C30 . 1.434(4) yes
O5 . C40 . 1.373(4) yes
O5 . C43 . 1.404(4) yes
O6 . C14 . 1.375(4) yes
O6 . C50 . 1.425(4) yes
N1 . C7 . 1.313(4) yes
N1 . C8 . 1.472(4) yes
N2 . C9 . 1.477(4) yes
N2 . C10 . 1.311(4) yes
N3 . C18 . 1.457(5) yes
N3 . C19 . 1.457(4) yes
N3 . C23 . 1.471(4) yes
N4 . C31 . 1.447(5) yes
N4 . C32 . 1.469(4) yes
N4 . C36 . 1.453(5) yes
N5 . C44 . 1.456(5) yes
N5 . C45 . 1.452(5) yes
N5 . C49 . 1.471(5) yes
N6 . C51 . 1.449(5) yes
N6 . C52 . 1.472(4) yes
N6 . C56 . 1.460(5) yes
C1 . C2 . 1.407(5) yes
C1 . C6 . 1.421(4) yes
C2 . C3 . 1.380(4) yes
C2 . H21 . 0.926 no
C3 . C4 . 1.413(4) yes
C4 . C5 . 1.350(5) yes
C4 . H41 . 0.930 no
C5 . C6 . 1.428(4) yes
C5 . H51 . 0.931 no
C6 . C7 . 1.436(4) yes
C7 . C24 . 1.500(4) yes
C8 . C9 . 1.508(4) yes
C8 . H81 . 0.970 no
C8 . H82 . 0.965 no
C9 . H91 . 0.977 no
C9 . H92 . 0.984 no
C10 . C11 . 1.446(4) yes
C10 . C37 . 1.492(4) yes
C11 . C12 . 1.423(4) yes
C11 . C16 . 1.405(4) yes
C12 . C13 . 1.373(4) yes
C12 . H121 . 0.932 no
C13 . C14 . 1.392(5) yes
C13 . H131 . 0.929 no
C14 . C15 . 1.382(4) yes
C15 . C16 . 1.427(4) yes
C15 . H151 . 0.941 no
C17 . C18 . 1.508(5) yes
C17 . H171 . 0.987 no
C17 . H172 . 0.985 no
C18 . H181 . 0.979 no
C18 . H182 . 0.995 no
C19 . C20 . 1.517(5) yes
C19 . H191 . 0.996 no
C19 . H192 . 0.979 no
C20 . C21 . 1.532(5) yes
C20 . H201 . 0.998 no
C20 . H202 . 0.993 no
C21 . C22 . 1.513(5) yes
C21 . H211 . 1.017 no
C21 . H212 . 1.013 no
C22 . C23 . 1.518(5) yes
C22 . H221 . 0.993 no
C22 . H222 . 0.995 no
C23 . H231 . 1.009 no
C23 . H232 . 0.988 no
C24 . C25 . 1.393(4) yes
C24 . C29 . 1.381(5) yes
C25 . C26 . 1.385(4) yes
C25 . H251 . 0.907 no
C26 . C27 . 1.380(5) yes
C26 . H261 . 0.930 no
C27 . C28 . 1.397(4) yes
C28 . C29 . 1.392(4) yes
C28 . H281 . 0.925 no
C29 . H291 . 0.919 no
C30 . C31 . 1.530(4) yes
C30 . H301 . 0.974 no
C30 . H302 . 0.976 no
C31 . H311 . 0.974 no
C31 . H312 . 0.977 no
C32 . C33 . 1.511(6) yes
C32 . H321 . 0.977 no
C32 . H322 . 0.996 no
C33 . C34 . 1.506(7) yes
C33 . H331 . 0.984 no
C33 . H332 . 0.972 no
C34 . C35 . 1.534(5) yes
C34 . H341 . 0.997 no
C34 . H342 . 0.987 no
C35 . C36 . 1.512(6) yes
C35 . H351 . 0.992 no
C35 . H352 . 0.986 no
C36 . H361 . 0.977 no
C36 . H362 . 0.985 no
C37 . C38 . 1.401(5) yes
C37 . C42 . 1.386(5) yes
C38 . C39 . 1.367(5) yes
C38 . H381 . 0.935 no
C39 . C40 . 1.382(5) yes
C39 . H391 . 0.934 no
C40 . C41 . 1.381(5) yes
C41 . C42 . 1.395(5) yes
C41 . H411 . 0.917 no
C42 . H421 . 0.937 no
C43 . C44 . 1.519(5) yes
C43 . H431 . 0.992 no
C43 . H432 . 0.987 no
C44 . H441 . 1.010 no
C44 . H442 . 0.994 no
C45 . C46 . 1.525(6) yes
C45 . H451 . 1.001 no
C45 . H452 . 0.997 no
C46 . C47 . 1.493(6) yes
C46 . H461 . 0.986 no
C46 . H462 . 0.987 no
C47 . C48 . 1.524(7) yes
C47 . H471 . 1.008 no
C47 . H472 . 0.988 no
C48 . C49 . 1.511(6) yes
C48 . H481 . 0.989 no
C48 . H482 . 0.992 no
C49 . H491 . 1.003 no
C49 . H492 . 0.997 no
C50 . C51 . 1.524(4) yes
C50 . H501 . 0.972 no
C50 . H502 . 0.982 no
C51 . H511 . 0.968 no
C51 . H512 . 0.973 no
C52 . C53 . 1.512(6) yes
C52 . H521 . 0.975 no
C52 . H522 . 0.995 no
C53 . C54 . 1.506(7) yes
C53 . H531 . 0.980 no
C53 . H532 . 0.989 no
C54 . C55 . 1.524(6) yes
C54 . H541 . 0.987 no
C54 . H542 . 0.991 no
C55 . C56 . 1.523(6) yes
C55 . H551 . 0.980 no
C55 . H552 . 0.995 no
C56 . H561 . 0.992 no
C56 . H562 . 0.997 no
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O1 . Ni1 . O2 . 84.18(9) yes
O1 . Ni1 . N1 . 94.40(10) yes
O2 . Ni1 . N1 . 178.39(12) yes
O1 . Ni1 . N2 . 177.67(10) yes
O2 . Ni1 . N2 . 93.49(10) yes
N1 . Ni1 . N2 . 87.92(11) yes
Ni1 . O1 . C1 . 128.4(2) yes
Ni1 . O2 . C16 . 127.4(2) yes
C3 . O3 . C17 . 117.6(2) yes
C27 . O4 . C30 . 116.7(3) yes
C40 . O5 . C43 . 118.4(3) yes
C14 . O6 . C50 . 117.3(2) yes
Ni1 . N1 . C7 . 128.6(2) yes
Ni1 . N1 . C8 . 112.38(18) yes
C7 . N1 . C8 . 119.0(3) yes
Ni1 . N2 . C9 . 109.69(18) yes
Ni1 . N2 . C10 . 128.1(2) yes
C9 . N2 . C10 . 122.1(3) yes
C18 . N3 . C19 . 110.6(3) yes
C18 . N3 . C23 . 111.5(3) yes
C19 . N3 . C23 . 109.1(3) yes
C31 . N4 . C32 . 110.2(3) yes
C31 . N4 . C36 . 112.2(3) yes
C32 . N4 . C36 . 109.7(3) yes
C44 . N5 . C45 . 112.4(3) yes
C44 . N5 . C49 . 109.1(3) yes
C45 . N5 . C49 . 110.7(3) yes
C51 . N6 . C52 . 110.2(3) yes
C51 . N6 . C56 . 112.4(3) yes
C52 . N6 . C56 . 108.9(3) yes
O1 . C1 . C2 . 116.7(3) yes
O1 . C1 . C6 . 124.1(3) yes
C2 . C1 . C6 . 119.1(3) yes
C1 . C2 . C3 . 121.6(3) yes
C1 . C2 . H21 . 118.2 no
C3 . C2 . H21 . 120.2 no
C2 . C3 . O3 . 124.6(3) yes
C2 . C3 . C4 . 119.4(3) yes
O3 . C3 . C4 . 115.9(3) yes
C3 . C4 . C5 . 119.9(3) yes
C3 . C4 . H41 . 119.1 no
C5 . C4 . H41 . 121.1 no
C4 . C5 . C6 . 122.6(3) yes
C4 . C5 . H51 . 119.0 no
C6 . C5 . H51 . 118.4 no
C5 . C6 . C1 . 117.3(3) yes
C5 . C6 . C7 . 120.5(3) yes
C1 . C6 . C7 . 122.1(3) yes
C6 . C7 . N1 . 122.3(3) yes
C6 . C7 . C24 . 117.7(3) yes
N1 . C7 . C24 . 120.0(3) yes
N1 . C8 . C9 . 107.6(3) yes
N1 . C8 . H81 . 109.4 no
C9 . C8 . H81 . 110.9 no
N1 . C8 . H82 . 110.1 no
C9 . C8 . H82 . 110.9 no
H81 . C8 . H82 . 108.0 no
C8 . C9 . N2 . 106.9(3) yes
C8 . C9 . H91 . 112.0 no
N2 . C9 . H91 . 113.2 no
C8 . C9 . H92 . 108.9 no
N2 . C9 . H92 . 106.9 no
H91 . C9 . H92 . 108.7 no
N2 . C10 . C11 . 121.8(3) yes
N2 . C10 . C37 . 119.1(3) yes
C11 . C10 . C37 . 119.1(2) yes
C10 . C11 . C12 . 120.6(3) yes
C10 . C11 . C16 . 121.7(3) yes
C12 . C11 . C16 . 117.6(3) yes
C11 . C12 . C13 . 121.7(3) yes
C11 . C12 . H121 . 119.9 no
C13 . C12 . H121 . 118.4 no
C12 . C13 . C14 . 120.0(3) yes
C12 . C13 . H131 . 120.4 no
C14 . C13 . H131 . 119.6 no
C13 . C14 . O6 . 115.8(3) yes
C13 . C14 . C15 . 120.8(3) yes
O6 . C14 . C15 . 123.4(3) yes
C14 . C15 . C16 . 119.5(3) yes
C14 . C15 . H151 . 120.9 no
C16 . C15 . H151 . 119.6 no
C15 . C16 . C11 . 120.2(3) yes
C15 . C16 . O2 . 115.4(3) yes
C11 . C16 . O2 . 124.3(3) yes
O3 . C17 . C18 . 109.0(3) yes
O3 . C17 . H171 . 110.3 no
C18 . C17 . H171 . 108.6 no
O3 . C17 . H172 . 109.4 no
C18 . C17 . H172 . 110.4 no
H171 . C17 . H172 . 109.1 no
C17 . C18 . N3 . 114.5(3) yes
C17 . C18 . H181 . 108.3 no
N3 . C18 . H181 . 106.5 no
C17 . C18 . H182 . 109.3 no
N3 . C18 . H182 . 110.7 no
H181 . C18 . H182 . 107.3 no
N3 . C19 . C20 . 111.1(3) yes
N3 . C19 . H191 . 108.8 no
C20 . C19 . H191 . 110.9 no
N3 . C19 . H192 . 107.6 no
C20 . C19 . H192 . 109.5 no
H191 . C19 . H192 . 108.8 no
C19 . C20 . C21 . 109.4(3) yes
C19 . C20 . H201 . 110.5 no
C21 . C20 . H201 . 109.7 no
C19 . C20 . H202 . 110.4 no
C21 . C20 . H202 . 109.2 no
H201 . C20 . H202 . 107.6 no
C20 . C21 . C22 . 110.6(3) yes
C20 . C21 . H211 . 108.5 no
C22 . C21 . H211 . 107.5 no
C20 . C21 . H212 . 112.2 no
C22 . C21 . H212 . 108.2 no
H211 . C21 . H212 . 109.8 no
C21 . C22 . C23 . 111.4(4) yes
C21 . C22 . H221 . 110.1 no
C23 . C22 . H221 . 110.3 no
C21 . C22 . H222 . 107.8 no
C23 . C22 . H222 . 108.4 no
H221 . C22 . H222 . 108.8 no
C22 . C23 . N3 . 111.0(3) yes
C22 . C23 . H231 . 110.7 no
N3 . C23 . H231 . 109.4 no
C22 . C23 . H232 . 109.0 no
N3 . C23 . H232 . 108.2 no
H231 . C23 . H232 . 108.6 no
C7 . C24 . C25 . 119.2(3) yes
C7 . C24 . C29 . 121.8(3) yes
C25 . C24 . C29 . 119.0(3) yes
C24 . C25 . C26 . 120.1(3) yes
C24 . C25 . H251 . 119.8 no
C26 . C25 . H251 . 120.1 no
C25 . C26 . C27 . 120.7(3) yes
C25 . C26 . H261 . 119.2 no
C27 . C26 . H261 . 120.1 no
C26 . C27 . O4 . 115.6(3) yes
C26 . C27 . C28 . 119.8(3) yes
O4 . C27 . C28 . 124.7(3) yes
C27 . C28 . C29 . 119.0(3) yes
C27 . C28 . H281 . 121.1 no
C29 . C28 . H281 . 119.8 no
C28 . C29 . C24 . 121.3(3) yes
C28 . C29 . H291 . 119.1 no
C24 . C29 . H291 . 119.6 no
O4 . C30 . C31 . 108.3(3) yes
O4 . C30 . H301 . 110.6 no
C31 . C30 . H301 . 109.4 no
O4 . C30 . H302 . 110.5 no
C31 . C30 . H302 . 109.2 no
H301 . C30 . H302 . 108.9 no
C30 . C31 . N4 . 113.7(3) yes
C30 . C31 . H311 . 108.2 no
N4 . C31 . H311 . 107.2 no
C30 . C31 . H312 . 108.5 no
N4 . C31 . H312 . 109.6 no
H311 . C31 . H312 . 109.5 no
N4 . C32 . C33 . 111.6(3) yes
N4 . C32 . H321 . 109.1 no
C33 . C32 . H321 . 109.3 no
N4 . C32 . H322 . 108.2 no
C33 . C32 . H322 . 109.2 no
H321 . C32 . H322 . 109.4 no
C32 . C33 . C34 . 111.4(4) yes
C32 . C33 . H331 . 109.8 no
C34 . C33 . H331 . 107.3 no
C32 . C33 . H332 . 110.2 no
C34 . C33 . H332 . 110.1 no
H331 . C33 . H332 . 107.9 no
C33 . C34 . C35 . 109.5(4) yes
C33 . C34 . H341 . 108.8 no
C35 . C34 . H341 . 109.8 no
C33 . C34 . H342 . 109.4 no
C35 . C34 . H342 . 109.1 no
H341 . C34 . H342 . 110.3 no
C34 . C35 . C36 . 110.6(3) yes
C34 . C35 . H351 . 108.6 no
C36 . C35 . H351 . 108.6 no
C34 . C35 . H352 . 111.1 no
C36 . C35 . H352 . 109.2 no
H351 . C35 . H352 . 108.7 no
C35 . C36 . N4 . 111.2(3) yes
C35 . C36 . H361 . 109.1 no
N4 . C36 . H361 . 108.9 no
C35 . C36 . H362 . 108.0 no
N4 . C36 . H362 . 110.6 no
H361 . C36 . H362 . 109.0 no
C10 . C37 . C38 . 119.4(3) yes
C10 . C37 . C42 . 122.2(3) yes
C38 . C37 . C42 . 118.3(3) yes
C37 . C38 . C39 . 121.1(3) yes
C37 . C38 . H381 . 119.5 no
C39 . C38 . H381 . 119.4 no
C38 . C39 . C40 . 119.9(3) yes
C38 . C39 . H391 . 120.3 no
C40 . C39 . H391 . 119.8 no
C39 . C40 . O5 . 114.5(3) yes
C39 . C40 . C41 . 120.6(3) yes
O5 . C40 . C41 . 125.0(3) yes
C40 . C41 . C42 . 119.3(3) yes
C40 . C41 . H411 . 121.4 no
C42 . C41 . H411 . 119.3 no
C41 . C42 . C37 . 120.8(3) yes
C41 . C42 . H421 . 119.4 no
C37 . C42 . H421 . 119.8 no
O5 . C43 . C44 . 108.3(3) yes
O5 . C43 . H431 . 108.7 no
C44 . C43 . H431 . 110.2 no
O5 . C43 . H432 . 109.7 no
C44 . C43 . H432 . 110.6 no
H431 . C43 . H432 . 109.2 no
C43 . C44 . N5 . 115.3(3) yes
C43 . C44 . H441 . 109.1 no
N5 . C44 . H441 . 106.6 no
C43 . C44 . H442 . 107.4 no
N5 . C44 . H442 . 109.1 no
H441 . C44 . H442 . 109.2 no
N5 . C45 . C46 . 110.8(4) yes
N5 . C45 . H451 . 107.2 no
C46 . C45 . H451 . 109.2 no
N5 . C45 . H452 . 107.9 no
C46 . C45 . H452 . 113.1 no
H451 . C45 . H452 . 108.6 no
C45 . C46 . C47 . 111.6(4) yes
C45 . C46 . H461 . 108.0 no
C47 . C46 . H461 . 109.5 no
C45 . C46 . H462 . 108.6 no
C47 . C46 . H462 . 109.2 no
H461 . C46 . H462 . 109.9 no
C46 . C47 . C48 . 111.5(4) yes
C46 . C47 . H471 . 108.4 no
C48 . C47 . H471 . 107.9 no
C46 . C47 . H472 . 110.3 no
C48 . C47 . H472 . 109.8 no
H471 . C47 . H472 . 108.8 no
C47 . C48 . C49 . 111.1(4) yes
C47 . C48 . H481 . 110.2 no
C49 . C48 . H481 . 110.4 no
C47 . C48 . H482 . 109.1 no
C49 . C48 . H482 . 106.8 no
H481 . C48 . H482 . 109.1 no
C48 . C49 . N5 . 111.6(4) yes
C48 . C49 . H491 . 107.8 no
N5 . C49 . H491 . 109.0 no
C48 . C49 . H492 . 108.2 no
N5 . C49 . H492 . 109.0 no
H491 . C49 . H492 . 111.2 no
O6 . C50 . C51 . 107.1(3) yes
O6 . C50 . H501 . 109.4 no
C51 . C50 . H501 . 110.4 no
O6 . C50 . H502 . 110.1 no
C51 . C50 . H502 . 109.5 no
H501 . C50 . H502 . 110.2 no
C50 . C51 . N6 . 112.7(3) yes
C50 . C51 . H511 . 107.5 no
N6 . C51 . H511 . 109.5 no
C50 . C51 . H512 . 109.2 no
N6 . C51 . H512 . 107.4 no
H511 . C51 . H512 . 110.7 no
N6 . C52 . C53 . 110.9(4) yes
N6 . C52 . H521 . 107.9 no
C53 . C52 . H521 . 109.7 no
N6 . C52 . H522 . 108.5 no
C53 . C52 . H522 . 108.9 no
H521 . C52 . H522 . 111.0 no
C52 . C53 . C54 . 110.7(4) yes
C52 . C53 . H531 . 111.3 no
C54 . C53 . H531 . 110.3 no
C52 . C53 . H532 . 108.2 no
C54 . C53 . H532 . 107.8 no
H531 . C53 . H532 . 108.5 no
C53 . C54 . C55 . 109.6(4) yes
C53 . C54 . H541 . 110.3 no
C55 . C54 . H541 . 109.9 no
C53 . C54 . H542 . 108.7 no
C55 . C54 . H542 . 107.7 no
H541 . C54 . H542 . 110.5 no
C54 . C55 . C56 . 110.8(4) yes
C54 . C55 . H551 . 108.4 no
C56 . C55 . H551 . 108.2 no
C54 . C55 . H552 . 109.6 no
C56 . C55 . H552 . 110.3 no
H551 . C55 . H552 . 109.5 no
C55 . C56 . N6 . 111.2(4) yes
C55 . C56 . H561 . 109.6 no
N6 . C56 . H561 . 107.8 no
C55 . C56 . H562 . 111.2 no
N6 . C56 . H562 . 108.9 no
H561 . C56 . H562 . 108.1 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 -177.2(3) . . . . no
N1 Ni1 O1 C1 2.0(3) . . . . no
O1 Ni1 O2 C16 164.1(3) . . . . no
N2 Ni1 O2 C16 -15.7(3) . . . . no
O1 Ni1 N1 C7 -0.8(3) . . . . no
O1 Ni1 N1 C8 -178.0(2) . . . . no
N2 Ni1 N1 C7 179.0(3) . . . . no
N2 Ni1 N1 C8 1.8(2) . . . . no
O2 Ni1 N2 C9 -159.0(2) . . . . no
O2 Ni1 N2 C10 18.1(3) . . . . no
N1 Ni1 N2 C9 21.7(2) . . . . no
N1 Ni1 N2 C10 -161.2(3) . . . . no
Ni1 O1 C1 C2 176.2(2) . . . . no
Ni1 O1 C1 C6 -2.5(5) . . . . no
Ni1 O2 C16 C11 5.7(5) . . . . no
Ni1 O2 C16 C15 -173.2(2) . . . . no
C17 O3 C3 C2 -5.3(5) . . . . no
C17 O3 C3 C4 173.8(3) . . . . no
C3 O3 C17 C18 -169.1(3) . . . . no
C30 O4 C27 C26 -166.4(3) . . . . no
C30 O4 C27 C28 14.0(5) . . . . no
C27 O4 C30 C31 174.6(3) . . . . no
C43 O5 C40 C39 -169.9(3) . . . . no
C43 O5 C40 C41 9.9(5) . . . . no
C40 O5 C43 C44 166.4(3) . . . . no
C50 O6 C14 C13 -176.3(3) . . . . no
C50 O6 C14 C15 3.8(4) . . . . no
C14 O6 C50 C51 -175.8(3) . . . . no
Ni1 N1 C7 C6 0.1(5) . . . . no
Ni1 N1 C7 C24 -180.0(2) . . . . no
C8 N1 C7 C6 177.0(3) . . . . no
C8 N1 C7 C24 -3.0(4) . . . . no
Ni1 N1 C8 C9 -24.2(3) . . . . no
C7 N1 C8 C9 158.4(3) . . . . no
Ni1 N2 C9 C8 -39.4(3) . . . . no
C10 N2 C9 C8 143.3(3) . . . . no
Ni1 N2 C10 C11 -10.1(5) . . . . no
Ni1 N2 C10 C37 168.5(2) . . . . no
C9 N2 C10 C11 166.7(3) . . . . no
C9 N2 C10 C37 -14.7(5) . . . . no
C19 N3 C18 C17 -157.6(3) . . . . no
C23 N3 C18 C17 80.8(4) . . . . no
C18 N3 C19 C20 173.8(3) . . . . no
C23 N3 C19 C20 -63.1(4) . . . . no
C18 N3 C23 C22 -176.7(3) . . . . no
C19 N3 C23 C22 60.7(4) . . . . no
C32 N4 C31 C30 174.5(3) . . . . no
C36 N4 C31 C30 -63.0(4) . . . . no
C31 N4 C32 C33 -176.4(4) . . . . no
C36 N4 C32 C33 59.6(4) . . . . no
C31 N4 C36 C35 176.6(3) . . . . no
C32 N4 C36 C35 -60.5(4) . . . . no
C45 N5 C44 C43 -74.5(4) . . . . no
C49 N5 C44 C43 162.3(4) . . . . no
C44 N5 C45 C46 178.0(3) . . . . no
C49 N5 C45 C46 -59.7(4) . . . . no
C44 N5 C49 C48 -176.2(4) . . . . no
C45 N5 C49 C48 59.5(5) . . . . no
C52 N6 C51 C50 169.0(3) . . . . no
C56 N6 C51 C50 -69.3(4) . . . . no
C51 N6 C52 C53 -174.7(4) . . . . no
C56 N6 C52 C53 61.6(5) . . . . no
C51 N6 C56 C55 177.2(4) . . . . no
C52 N6 C56 C55 -60.5(5) . . . . no
O1 C1 C2 C3 179.2(3) . . . . no
C6 C1 C2 C3 -2.1(5) . . . . no
O1 C1 C6 C5 -178.7(3) . . . . no
O1 C1 C6 C7 1.2(5) . . . . no
C2 C1 C6 C5 2.7(5) . . . . no
C2 C1 C6 C7 -177.4(3) . . . . no
C1 C2 C3 O3 179.1(3) . . . . no
C1 C2 C3 C4 0.0(5) . . . . no
O3 C3 C4 C5 -177.8(3) . . . . no
C2 C3 C4 C5 1.4(5) . . . . no
C3 C4 C5 C6 -0.7(5) . . . . no
C4 C5 C6 C1 -1.4(5) . . . . no
C4 C5 C6 C7 178.7(3) . . . . no
C1 C6 C7 N1 0.0(5) . . . . no
C1 C6 C7 C24 -180.0(3) . . . . no
C5 C6 C7 N1 179.9(3) . . . . no
C5 C6 C7 C24 0.0(4) . . . . no
N1 C7 C24 C25 -102.4(4) . . . . no
N1 C7 C24 C29 80.0(4) . . . . no
C6 C7 C24 C25 77.6(4) . . . . no
C6 C7 C24 C29 -100.0(4) . . . . no
N1 C8 C9 N2 40.1(3) . . . . no
N2 C10 C11 C12 176.1(3) . . . . no
N2 C10 C11 C16 -6.3(5) . . . . no
C37 C10 C11 C12 -2.5(5) . . . . no
C37 C10 C11 C16 175.2(3) . . . . no
N2 C10 C37 C38 -61.8(4) . . . . no
N2 C10 C37 C42 117.5(4) . . . . no
C11 C10 C37 C38 116.8(3) . . . . no
C11 C10 C37 C42 -63.9(4) . . . . no
C10 C11 C12 C13 173.8(3) . . . . no
C16 C11 C12 C13 -3.9(5) . . . . no
C10 C11 C16 O2 8.6(5) . . . . no
C10 C11 C16 C15 -172.6(3) . . . . no
C12 C11 C16 O2 -173.8(3) . . . . no
C12 C11 C16 C15 5.1(5) . . . . no
C11 C12 C13 C14 0.5(5) . . . . no
C12 C13 C14 O6 -178.0(3) . . . . no
C12 C13 C14 C15 1.9(5) . . . . no
O6 C14 C15 C16 179.3(3) . . . . no
C13 C14 C15 C16 -0.6(5) . . . . no
C14 C15 C16 O2 176.0(3) . . . . no
C14 C15 C16 C11 -2.9(5) . . . . no
O3 C17 C18 N3 -78.8(4) . . . . no
N3 C19 C20 C21 59.3(4) . . . . no
C19 C20 C21 C22 -53.0(5) . . . . no
C20 C21 C22 C23 52.0(5) . . . . no
C21 C22 C23 N3 -56.0(5) . . . . no
C7 C24 C25 C26 -179.7(3) . . . . no
C29 C24 C25 C26 -2.1(5) . . . . no
C7 C24 C29 C28 178.9(3) . . . . no
C25 C24 C29 C28 1.3(5) . . . . no
C24 C25 C26 C27 0.9(5) . . . . no
C25 C26 C27 O4 -178.6(3) . . . . no
C25 C26 C27 C28 1.0(5) . . . . no
O4 C27 C28 C29 177.8(3) . . . . no
C26 C27 C28 C29 -1.8(5) . . . . no
C27 C28 C29 C24 0.6(5) . . . . no
O4 C30 C31 N4 98.3(4) . . . . no
N4 C32 C33 C34 -56.7(5) . . . . no
C32 C33 C34 C35 52.8(5) . . . . no
C33 C34 C35 C36 -53.5(5) . . . . no
C34 C35 C36 N4 58.3(4) . . . . no
C10 C37 C38 C39 179.1(3) . . . . no
C42 C37 C38 C39 -0.2(4) . . . . no
C10 C37 C42 C41 -179.5(3) . . . . no
C38 C37 C42 C41 -0.2(4) . . . . no
C37 C38 C39 C40 0.9(4) . . . . no
C38 C39 C40 O5 178.6(3) . . . . no
C38 C39 C40 C41 -1.1(4) . . . . no
O5 C40 C41 C42 -179.0(3) . . . . no
C39 C40 C41 C42 0.8(4) . . . . no
C40 C41 C42 C37 -0.1(4) . . . . no
O5 C43 C44 N5 77.5(4) . . . . no
N5 C45 C46 C47 56.3(5) . . . . no
C45 C46 C47 C48 -51.3(6) . . . . no
C46 C47 C48 C49 50.4(6) . . . . no
C47 C48 C49 N5 -54.3(6) . . . . no
O6 C50 C51 N6 -162.2(3) . . . . no
N6 C52 C53 C54 -59.4(6) . . . . no
C52 C53 C54 C55 54.3(6) . . . . no
C53 C54 C55 C56 -53.1(6) . . . . no
C54 C55 C56 N6 57.1(6) . . . . no
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
Ni1 Ni1 3.9577(8) . 2_666 no
Ni1 O2 3.980(2) . 2_666 no
Ni1 N2 3.751(3) . 2_666 no
Ni1 C9 3.953(3) . 2_666 no
Ni1 C28 3.851(3) . 2_766 no
Ni1 C29 3.798(3) . 2_766 no
O1 O2 2.447(3) . . no
O1 N1 2.697(4) . . no
O1 C7 2.922(4) . . no
O2 N2 2.680(3) . . no
O2 C10 2.915(4) . . no
O2 C9 3.247(4) . 2_666 no
O3 C23 3.079(4) . . no
O3 N3 3.092(4) . . no
O4 N4 3.270(4) . . no
O4 C36 3.180(4) . . no
O5 C45 3.011(6) . . no
O5 N5 3.070(4) . . no
N1 N2 2.571(4) . . no
N1 C1 2.896(4) . . no
N1 C9 2.404(4) . . no
N2 C8 2.399(4) . . no
N2 C16 2.879(4) . . no
C1 C42 3.556(5) . 2_666 no
C2 C42 3.439(5) . 2_666 no
C5 C25 3.279(5) . . no
C8 C47 3.530(6) . 2_765 no
C8 C29 3.243(5) . . no
C9 C38 3.153(4) . . no
C12 C42 3.168(4) . . no
C14 C30 3.432(5) . 2_766 no
C14 C25 3.422(5) . 2_666 no
C15 C30 3.443(5) . 2_766 no
_iucr_refine_instruction_details_constraints
;
#
# Punched on 16/01/17 at 12:23:02
#
#LIST 12
BLOCK SCALE X'S, U'S
RIDE C ( 2,X'S) H ( 21,X'S)
RIDE C ( 4,X'S) H ( 41,X'S)
RIDE C ( 5,X'S) H ( 51,X'S)
RIDE C ( 8,X'S) H ( 81,X'S) H ( 82,X'S)
RIDE C ( 9,X'S) H ( 91,X'S) H ( 92,X'S)
RIDE C ( 12,X'S) H ( 121,X'S)
RIDE C ( 13,X'S) H ( 131,X'S)
RIDE C ( 15,X'S) H ( 151,X'S)
RIDE C ( 17,X'S) H ( 171,X'S) H ( 172,X'S)
RIDE C ( 18,X'S) H ( 181,X'S) H ( 182,X'S)
RIDE C ( 19,X'S) H ( 191,X'S) H ( 192,X'S)
RIDE C ( 20,X'S) H ( 201,X'S) H ( 202,X'S)
RIDE C ( 21,X'S) H ( 211,X'S) H ( 212,X'S)
RIDE C ( 22,X'S) H ( 221,X'S) H ( 222,X'S)
RIDE C ( 23,X'S) H ( 231,X'S) H ( 232,X'S)
RIDE C ( 25,X'S) H ( 251,X'S)
RIDE C ( 26,X'S) H ( 261,X'S)
RIDE C ( 28,X'S) H ( 281,X'S)
RIDE C ( 29,X'S) H ( 291,X'S)
RIDE C ( 30,X'S) H ( 301,X'S) H ( 302,X'S)
RIDE C ( 31,X'S) H ( 311,X'S) H ( 312,X'S)
RIDE C ( 32,X'S) H ( 321,X'S) H ( 322,X'S)
RIDE C ( 33,X'S) H ( 331,X'S) H ( 332,X'S)
RIDE C ( 34,X'S) H ( 341,X'S) H ( 342,X'S)
RIDE C ( 35,X'S) H ( 351,X'S) H ( 352,X'S)
RIDE C ( 36,X'S) H ( 361,X'S) H ( 362,X'S)
RIDE C ( 38,X'S) H ( 381,X'S)
RIDE C ( 39,X'S) H ( 391,X'S)
RIDE C ( 41,X'S) H ( 411,X'S)
RIDE C ( 42,X'S) H ( 421,X'S)
RIDE C ( 43,X'S) H ( 431,X'S) H ( 432,X'S)
RIDE C ( 44,X'S) H ( 441,X'S) H ( 442,X'S)
RIDE C ( 45,X'S) H ( 451,X'S) H ( 452,X'S)
RIDE C ( 46,X'S) H ( 461,X'S) H ( 462,X'S)
RIDE C ( 47,X'S) H ( 471,X'S) H ( 472,X'S)
RIDE C ( 48,X'S) H ( 481,X'S) H ( 482,X'S)
RIDE C ( 49,X'S) H ( 491,X'S) H ( 492,X'S)
RIDE C ( 50,X'S) H ( 501,X'S) H ( 502,X'S)
RIDE C ( 51,X'S) H ( 511,X'S) H ( 512,X'S)
RIDE C ( 52,X'S) H ( 521,X'S) H ( 522,X'S)
RIDE C ( 53,X'S) H ( 531,X'S) H ( 532,X'S)
RIDE C ( 54,X'S) H ( 541,X'S) H ( 542,X'S)
RIDE C ( 55,X'S) H ( 551,X'S) H ( 552,X'S)
RIDE C ( 56,X'S) H ( 561,X'S) H ( 562,X'S)
END
;
_iucr_refine_instruction_details_restraints
;
#
# Punched on 16/01/17 at 12:23:02
#
#LIST 16
NO
REM HREST START (DO NOT REMOVE THIS LINE)
REM HREST END (DO NOT REMOVE THIS LINE)
END
;
# Manually omitted reflections
loop_
_oxford_refln_omitted_index_h
_oxford_refln_omitted_index_k
_oxford_refln_omitted_index_l
_oxford_refln_omitted_flag
_oxford_refln_omitted_details
2 3 1 x .
#===END
#######################################################################
#
# 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_cmpd9_exp_128_tsb
_database_code_depnum_ccdc_archive 'CCDC 1922294'
loop_
_audit_author_name
_audit_author_address
'Christopher Richardson'
;University of Wollongong
Australia
;
_audit_update_record
;
2019-06-11 deposited with the CCDC. 2020-03-16 downloaded from the CCDC.
;
_audit_creation_date 2019-06-11
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number 2017/1
_chemical_name_common ?
_chemical_name_systematic
N,N'-Bis-(4-(hydroxybenzophenylidene))-2-hydroxy-1,3-propylenediaminenickel(II)
_chemical_formula_moiety 'C29 H24 N2 Ni O5, 2(C2 H3 N), 2(H2 O)'
_chemical_formula_sum 'C33 H34 N4 Ni O7'
_chemical_formula_weight 657.35
_chemical_melting_point ?
_chemical_oxdiff_formula 'C33 H34 N4 Ni O7'
_chemical_oxdiff_usercomment TSB22
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'
_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.
;
_space_group_crystal_system monoclinic
_space_group_IT_number 14
_space_group_name_H-M_alt 'P 1 21/n 1'
_space_group_name_Hall '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
_cell_length_a 18.3041(4)
_cell_length_b 8.07129(16)
_cell_length_c 21.2716(4)
_cell_angle_alpha 90
_cell_angle_beta 100.144(2)
_cell_angle_gamma 90
_cell_volume 3093.50(11)
_cell_formula_units_Z 4
_cell_measurement_reflns_used 15768
_cell_measurement_temperature 149.99(10)
_cell_measurement_theta_max 29.3430
_cell_measurement_theta_min 1.7170
_shelx_estimated_absorpt_T_max 0.967
_shelx_estimated_absorpt_T_min 0.796
_exptl_absorpt_coefficient_mu 0.682
_exptl_absorpt_correction_T_max 1.00000
_exptl_absorpt_correction_T_min 0.87203
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details ?
_exptl_crystal_colour 'translucent green'
_exptl_crystal_density_diffrn 1.411
_exptl_crystal_density_meas ?
_exptl_crystal_density_method ?
_exptl_crystal_description plate
_exptl_crystal_F_000 1376
_exptl_crystal_recrystallization_method 'from acetonitrile'
_exptl_crystal_size_max 0.35
_exptl_crystal_size_mid 0.15
_exptl_crystal_size_min 0.05
_exptl_transmission_factor_max ?
_exptl_transmission_factor_min ?
_diffrn_reflns_av_R_equivalents 0.0386
_diffrn_reflns_av_unetI/netI 0.0342
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max 24
_diffrn_reflns_limit_h_min -24
_diffrn_reflns_limit_k_max 10
_diffrn_reflns_limit_k_min -10
_diffrn_reflns_limit_l_max 28
_diffrn_reflns_limit_l_min -26
_diffrn_reflns_number 48656
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full 25.242
_diffrn_reflns_theta_max 28.699
_diffrn_reflns_theta_min 2.705
_diffrn_ambient_environment N~2~
_diffrn_ambient_temperature 149.99(10)
_diffrn_detector 'HyPix Bantam HPC 3000'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):
# Type Start End Width t~exp~ \w \q \k \f Frames
#--------------------------------------------------------------------------
1 \w -74.00 110.00 0.50 25.00 -- 20.00 54.00 29.95 368
2 \w -74.00 110.00 0.50 25.00 -- 20.00 54.00 -30.00 368
3 \w -74.00 110.00 0.50 25.00 -- 20.00 54.00 -30.00 368
4 \w -74.00 110.00 0.50 25.00 -- 20.00 54.00 1.73 368
5 \w -74.00 110.00 0.50 25.00 -- 20.00 54.00-150.00 368
6 \w 12.00 92.00 0.50 25.00 -- 20.00 54.00-150.00 160
;
_diffrn_measurement_device 'two-circle diffractometer'
_diffrn_measurement_device_type 'XtaLAB Mini II'
_diffrn_measurement_method '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11 -0.0218037000
_diffrn_orient_matrix_UB_12 0.0488950000
_diffrn_orient_matrix_UB_13 -0.0239592000
_diffrn_orient_matrix_UB_21 0.0060290000
_diffrn_orient_matrix_UB_22 0.0701774000
_diffrn_orient_matrix_UB_23 0.0203063000
_diffrn_orient_matrix_UB_31 0.0322314000
_diffrn_orient_matrix_UB_32 0.0201103000
_diffrn_orient_matrix_UB_33 -0.0126918000
_diffrn_radiation_monochromator graphite
_diffrn_radiation_probe x-ray
_diffrn_radiation_type MoK\a
_diffrn_radiation_wavelength 0.71073
_diffrn_source 'fine-focus sealed X-ray tube'
_diffrn_source_type 'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage 0.000
_reflns_Friedel_fraction_full .
_reflns_Friedel_fraction_max .
_reflns_number_gt 6297
_reflns_number_total 7953
_reflns_odcompleteness_completeness 99.47
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta 28.64
_reflns_special_details
;
Reflections were merged by SHELXL according to the crystal
class for the calculation of statistics and refinement.
_reflns_Friedel_fraction is defined as the number of unique
Friedel pairs measured divided by the number that would be
possible theoretically, ignoring centric projections and
systematic absences.
;
_reflns_threshold_expression 'I > 2\s(I)'
_computing_cell_refinement 'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection 'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction 'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics 'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material 'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement 'ShelXL (Sheldrick, 2015)'
_computing_structure_solution 'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max 0.637
_refine_diff_density_min -0.563
_refine_diff_density_rms 0.062
_refine_ls_extinction_coef .
_refine_ls_extinction_method none
_refine_ls_goodness_of_fit_ref 1.026
_refine_ls_hydrogen_treatment constr
_refine_ls_matrix_type full
_refine_ls_number_parameters 447
_refine_ls_number_reflns 7953
_refine_ls_number_restraints 54
_refine_ls_R_factor_all 0.0617
_refine_ls_R_factor_gt 0.0448
_refine_ls_restrained_S_all 1.027
_refine_ls_shift/su_max 0.001
_refine_ls_shift/su_mean 0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0457P)^2^+2.9016P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.1041
_refine_ls_wR_factor_ref 0.1109
_refine_special_details
;Backbone disorder modelled as two component via a free variable.
Solvent acetonitriles all with distance restraints and isotropic restraints.
The molecules are linear but with large ADPs.
;
_olex2_refinement_description
;
1. Fixed Uiso
At 1.2 times of:
All C(H) groups, All C(H,H) groups
At 1.5 times of:
All C(H,H,H) groups, All C(H,H,H,H,H,H) groups, All O(H) groups, All O(H,H)
groups
2. Restrained distances
C2B-N1B = C2C-N1C = N1A-C2A
1.15 with sigma of 0.01
C1B-C2B = C1B-C2C = C1A-C2A
1.46 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(N1B) \\sim Ueq, Uanis(C2B) \\sim Ueq, Uanis(C1B) \\sim Ueq, Uanis(N1C)
\\sim Ueq, Uanis(C2C) \\sim Ueq: with sigma of 0.05 and sigma for terminal
atoms of 0.1
Uanis(N1A) \\sim Ueq, Uanis(C2A) \\sim Ueq, Uanis(C1A) \\sim Ueq: with sigma of
0.05 and sigma for terminal atoms of 0.1
4. Others
Sof(H16A)=Sof(O18P)=Sof(H18P)=1-FVAR(1)
Sof(H16)=Sof(O18)=Sof(H18)=FVAR(1)
Sof(H1BD)=Sof(H1BE)=Sof(H1BF)=Sof(N1C)=Sof(C2C)=1-FVAR(2)
Sof(H1BA)=Sof(H1BB)=Sof(H1BC)=Sof(N1B)=Sof(C2B)=FVAR(2)
5.a Riding coordinates:
C16(H16), C16(H16A)
5.b Free rotating group:
O1W(H1WA,H1WB), O2W(H2WA,H2WB)
5.c Secondary CH2 refined with riding coordinates:
C1(H1A,H1B), C1P(H1PA,H1PB)
5.d Aromatic/amide H refined with riding coordinates:
C5(H5), C6(H6), C7(H7), C8(H8), C9(H9), C11(H11), C12(H12), C14(H14),
C5P(H5P), C6P(H6P), C7P(H7P), C8P(H8P), C9P(H9P), C11P(H11P), C12P(H12P),
C14P(H14P)
5.e Idealised Me refined as rotating group:
C1A(H1AA,H1AB,H1AC), C1B(H1BA,H1BB,H1BC), C1B(H1BD,H1BE,H1BF)
5.f Idealised tetrahedral OH refined as rotating group:
O18(H18), O19(H19), O18P(H18P), O19P(H19P)
;
_atom_sites_solution_hydrogens mixed
_atom_sites_solution_primary dual
_atom_sites_solution_secondary ?
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
Ni1 Ni 0.52832(2) 0.69989(3) 0.28618(2) 0.02197(8) Uani 1 1 d . . . . .
C1 C 0.59155(14) 0.6377(3) 0.17697(10) 0.0345(5) Uani 1 1 d . . . . .
H1A H 0.631487 0.578725 0.160186 0.041 Uiso 1 1 calc R . . . .
H1B H 0.606127 0.755507 0.183049 0.041 Uiso 1 1 calc R . . . .
N2 N 0.58295(10) 0.5652(2) 0.23888(8) 0.0256(4) Uani 1 1 d . . . . .
C3 C 0.61572(11) 0.4260(3) 0.25731(10) 0.0247(4) Uani 1 1 d . . . . .
C4 C 0.65624(12) 0.3306(3) 0.21333(11) 0.0292(5) Uani 1 1 d . . . . .
C5 C 0.61834(15) 0.2174(4) 0.17097(14) 0.0484(7) Uani 1 1 d . . . . .
H5 H 0.566604 0.201005 0.169096 0.058 Uiso 1 1 calc R . . . .
C6 C 0.65627(19) 0.1273(4) 0.13101(16) 0.0620(9) Uani 1 1 d . . . . .
H6 H 0.630479 0.048015 0.102339 0.074 Uiso 1 1 calc R . . . .
C7 C 0.73113(17) 0.1527(4) 0.13296(14) 0.0513(7) Uani 1 1 d . . . . .
H7 H 0.756652 0.093103 0.104963 0.062 Uiso 1 1 calc R . . . .
C8 C 0.76843(14) 0.2638(3) 0.17518(12) 0.0397(6) Uani 1 1 d . . . . .
H8 H 0.820015 0.280823 0.176410 0.048 Uiso 1 1 calc R . . . .
C9 C 0.73203(13) 0.3521(3) 0.21635(11) 0.0315(5) Uani 1 1 d . . . . .
H9 H 0.758799 0.426823 0.246424 0.038 Uiso 1 1 calc R . . . .
C10 C 0.61656(11) 0.3554(3) 0.31977(10) 0.0239(4) Uani 1 1 d . . . . .
C11 C 0.64465(13) 0.1937(3) 0.33356(11) 0.0308(5) Uani 1 1 d . . . . .
H11 H 0.660755 0.131802 0.300549 0.037 Uiso 1 1 calc R . . . .
C12 C 0.64950(14) 0.1233(3) 0.39235(11) 0.0338(5) Uani 1 1 d . . . . .
H12 H 0.668587 0.014358 0.400032 0.041 Uiso 1 1 calc R . . . .
C13 C 0.62600(12) 0.2137(3) 0.44130(11) 0.0275(4) Uani 1 1 d . . . . .
C14 C 0.60027(11) 0.3747(3) 0.43082(10) 0.0241(4) Uani 1 1 d . . . . .
H14 H 0.586755 0.436494 0.465022 0.029 Uiso 1 1 calc R . . . .
C15 C 0.59402(11) 0.4474(2) 0.37006(10) 0.0222(4) Uani 1 1 d . . . . .
O16 O 0.56830(8) 0.60052(17) 0.36284(7) 0.0246(3) Uani 1 1 d . . . . .
C16 C 0.51979(17) 0.6252(4) 0.12911(12) 0.0460(7) Uani 1 1 d . . . . .
H16 H 0.521768 0.697957 0.092577 0.055 Uiso 0.408(5) 1 d R . P A 1
H16A H 0.513958 0.511367 0.112987 0.055 Uiso 0.592(5) 1 d R . P A 2
O18 O 0.4952(3) 0.4558(7) 0.1069(3) 0.072(2) Uani 0.408(5) 1 d . . P A 1
H18 H 0.514265 0.430524 0.075015 0.107 Uiso 0.408(5) 1 calc GR . P A 1
O19 O 0.62873(10) 0.13468(19) 0.49786(8) 0.0358(4) Uani 1 1 d . . . . .
H19 H 0.618230 0.201692 0.525146 0.054 Uiso 1 1 calc GR . . . .
C1P C 0.45352(14) 0.6693(3) 0.16007(12) 0.0400(6) Uani 1 1 d . . . . .
H1PA H 0.413400 0.713705 0.127030 0.048 Uiso 1 1 calc R . . . .
H1PB H 0.434732 0.567351 0.177648 0.048 Uiso 1 1 calc R . . . .
N2P N 0.47161(10) 0.7926(2) 0.21180(8) 0.0276(4) Uani 1 1 d . . . . .
C3P C 0.44077(12) 0.9390(3) 0.20599(10) 0.0264(4) Uani 1 1 d . . . . .
C4P C 0.39609(13) 0.9935(3) 0.14331(10) 0.0320(5) Uani 1 1 d . . . . .
C5P C 0.43124(17) 1.0374(4) 0.09317(12) 0.0493(7) Uani 1 1 d . . . . .
H5P H 0.483663 1.028727 0.097692 0.059 Uiso 1 1 calc R . . . .
C6P C 0.3894(2) 1.0944(5) 0.03591(14) 0.0713(11) Uani 1 1 d . . . . .
H6P H 0.413824 1.128202 0.002157 0.086 Uiso 1 1 calc R . . . .
C7P C 0.3136(2) 1.1020(5) 0.02799(14) 0.0699(11) Uani 1 1 d . . . . .
H7P H 0.285323 1.137349 -0.011529 0.084 Uiso 1 1 calc R . . . .
C8P C 0.27887(19) 1.0582(5) 0.07742(15) 0.0701(11) Uani 1 1 d . . . . .
H8P H 0.226319 1.064426 0.072177 0.084 Uiso 1 1 calc R . . . .
C9P C 0.31936(15) 1.0050(4) 0.13495(13) 0.0514(8) Uani 1 1 d . . . . .
H9P H 0.294462 0.976045 0.168987 0.062 Uiso 1 1 calc R . . . .
C10P C 0.44343(11) 1.0510(3) 0.25950(10) 0.0238(4) Uani 1 1 d . . . . .
C11P C 0.41817(12) 1.2167(3) 0.25020(10) 0.0279(4) Uani 1 1 d . . . . .
H11P H 0.407415 1.259213 0.207934 0.034 Uiso 1 1 calc R . . . .
C12P C 0.40865(13) 1.3180(3) 0.29989(11) 0.0292(4) Uani 1 1 d . . . . .
H12P H 0.392621 1.429320 0.292349 0.035 Uiso 1 1 calc R . . . .
C13P C 0.42310(12) 1.2536(3) 0.36214(10) 0.0254(4) Uani 1 1 d . . . . .
C14P C 0.44999(11) 1.0950(3) 0.37382(10) 0.0241(4) Uani 1 1 d . . . . .
H14P H 0.460254 1.054335 0.416371 0.029 Uiso 1 1 calc R . . . .
C15P C 0.46231(11) 0.9933(2) 0.32312(10) 0.0221(4) Uani 1 1 d . . . . .
O16P O 0.48884(8) 0.84338(18) 0.33823(7) 0.0260(3) Uani 1 1 d . . . . .
O18P O 0.5331(2) 0.7356(5) 0.07687(15) 0.0588(13) Uani 0.592(5) 1 d . . P A 2
H18P H 0.551122 0.680610 0.049789 0.088 Uiso 0.592(5) 1 calc GR . P A 2
O19P O 0.40927(10) 1.35433(18) 0.41024(7) 0.0322(4) Uani 1 1 d . . . . .
H19P H 0.413908 1.299991 0.444396 0.048 Uiso 1 1 calc GR . . . .
N1A N 0.3030(3) 0.7019(8) 0.2525(4) 0.157(3) Uani 1 1 d D U . . .
C1A C 0.2655(4) 0.9224(12) 0.3291(4) 0.200(4) Uani 1 1 d D U . . .
H1AA H 0.233549 1.003342 0.303076 0.299 Uiso 1 1 calc GR . . . .
H1AB H 0.309934 0.978160 0.351833 0.299 Uiso 1 1 calc GR . . . .
H1AC H 0.238357 0.872033 0.360028 0.299 Uiso 1 1 calc GR . . . .
C2A C 0.2874(3) 0.7927(8) 0.2874(3) 0.0871(17) Uani 1 1 d D U . . .
C1B C 0.2770(2) 0.6114(7) 0.0318(3) 0.119(2) Uani 1 1 d D U . . .
H1BA H 0.284440 0.731648 0.031931 0.179 Uiso 0.38(3) 1 calc GR . P B 1
H1BB H 0.278037 0.572668 0.075590 0.179 Uiso 0.38(3) 1 calc GR . P B 1
H1BC H 0.228933 0.584232 0.005612 0.179 Uiso 0.38(3) 1 calc GR . P B 1
H1BD H 0.237880 0.665811 0.001428 0.179 Uiso 0.62(3) 1 calc GR . P B 2
H1BE H 0.288900 0.678843 0.070543 0.179 Uiso 0.62(3) 1 calc GR . P B 2
H1BF H 0.259864 0.501883 0.042764 0.179 Uiso 0.62(3) 1 calc GR . P B 2
N1B N 0.3916(8) 0.495(4) -0.0106(10) 0.121(7) Uani 0.38(3) 1 d D U P B 1
C2B C 0.3363(9) 0.530(3) 0.0052(14) 0.152(12) Uani 0.38(3) 1 d D U P B 1
O1W O 0.59075(15) 0.7869(2) 0.47896(8) 0.0558(6) Uani 1 1 d . . . . .
H1WA H 0.580771 0.745590 0.441658 0.084 Uiso 1 1 d G . . . .
H1WB H 0.595672 0.891261 0.476213 0.084 Uiso 1 1 d G . . . .
O2W O 0.40554(13) 0.6902(2) 0.41132(11) 0.0529(6) Uani 1 1 d . . . . .
H2WA H 0.438693 0.733475 0.393013 0.079 Uiso 1 1 d G . . . .
H2WB H 0.411543 0.585699 0.413144 0.079 Uiso 1 1 d G . . . .
N1C N 0.4029(6) 0.601(3) -0.0162(4) 0.143(6) Uani 0.62(3) 1 d D U P B 2
C2C C 0.3454(5) 0.5924(17) 0.0019(4) 0.105(6) Uani 0.62(3) 1 d D U P B 2
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Ni1 0.02433(13) 0.01935(13) 0.02321(13) -0.00276(11) 0.00688(9) 0.00378(10)
C1 0.0460(14) 0.0355(12) 0.0255(10) 0.0023(10) 0.0157(10) 0.0142(11)
N2 0.0270(9) 0.0262(9) 0.0249(8) -0.0028(7) 0.0081(7) 0.0035(7)
C3 0.0228(10) 0.0235(10) 0.0297(10) -0.0052(8) 0.0098(8) 0.0003(8)
C4 0.0320(11) 0.0250(11) 0.0337(11) -0.0006(9) 0.0144(9) 0.0059(8)
C5 0.0393(14) 0.0524(17) 0.0572(17) -0.0262(14) 0.0186(12) 0.0004(12)
C6 0.063(2) 0.063(2) 0.065(2) -0.0377(17) 0.0248(16) 0.0033(16)
C7 0.0597(18) 0.0490(16) 0.0528(16) -0.0010(14) 0.0307(14) 0.0249(14)
C8 0.0381(13) 0.0416(14) 0.0455(14) 0.0171(12) 0.0235(11) 0.0172(11)
C9 0.0317(11) 0.0297(11) 0.0362(12) 0.0076(10) 0.0150(9) 0.0052(9)
C10 0.0231(9) 0.0204(9) 0.0301(10) -0.0036(8) 0.0097(8) 0.0009(8)
C11 0.0370(12) 0.0229(10) 0.0361(11) -0.0036(9) 0.0167(9) 0.0078(9)
C12 0.0448(13) 0.0193(10) 0.0408(13) 0.0023(10) 0.0171(11) 0.0092(9)
C13 0.0312(11) 0.0192(10) 0.0334(11) -0.0002(9) 0.0090(9) 0.0020(8)
C14 0.0244(10) 0.0206(10) 0.0282(10) -0.0045(8) 0.0071(8) 0.0016(8)
C15 0.0202(9) 0.0169(9) 0.0302(10) -0.0019(8) 0.0062(8) 0.0005(7)
O16 0.0314(8) 0.0181(7) 0.0253(7) -0.0014(6) 0.0081(6) 0.0062(6)
C16 0.0651(18) 0.0415(15) 0.0294(12) -0.0100(11) 0.0028(12) 0.0190(13)
O18 0.080(4) 0.059(4) 0.063(4) -0.041(3) -0.024(3) 0.035(3)
O19 0.0579(11) 0.0188(7) 0.0339(9) 0.0024(7) 0.0164(8) 0.0092(7)
C1P 0.0439(14) 0.0347(13) 0.0364(12) -0.0146(11) -0.0063(11) 0.0102(11)
N2P 0.0267(8) 0.0274(9) 0.0284(9) -0.0072(8) 0.0040(7) 0.0033(8)
C3P 0.0245(10) 0.0283(11) 0.0267(10) -0.0006(9) 0.0056(8) 0.0017(8)
C4P 0.0379(12) 0.0304(12) 0.0264(10) -0.0054(9) 0.0024(9) 0.0086(9)
C5P 0.0517(16) 0.067(2) 0.0285(12) -0.0045(13) 0.0042(11) -0.0014(14)
C6P 0.093(3) 0.093(3) 0.0257(13) -0.0020(16) 0.0055(15) -0.003(2)
C7P 0.088(3) 0.079(3) 0.0328(15) -0.0060(16) -0.0155(16) 0.028(2)
C8P 0.0556(19) 0.100(3) 0.0486(17) -0.0085(19) -0.0070(15) 0.0405(19)
C9P 0.0395(14) 0.076(2) 0.0375(14) -0.0050(14) 0.0030(11) 0.0218(14)
C10P 0.0246(10) 0.0217(10) 0.0257(10) 0.0003(8) 0.0063(8) 0.0012(8)
C11P 0.0346(11) 0.0232(11) 0.0261(10) 0.0030(9) 0.0057(8) 0.0019(9)
C12P 0.0377(12) 0.0174(10) 0.0329(11) 0.0025(9) 0.0078(9) 0.0044(8)
C13P 0.0297(10) 0.0181(9) 0.0299(10) -0.0020(8) 0.0096(9) 0.0007(8)
C14P 0.0298(10) 0.0191(9) 0.0246(10) 0.0006(8) 0.0080(8) 0.0022(8)
C15P 0.0225(9) 0.0181(9) 0.0274(10) -0.0001(8) 0.0088(8) 0.0020(7)
O16P 0.0354(8) 0.0188(7) 0.0257(7) 0.0007(6) 0.0109(6) 0.0069(6)
O18P 0.067(2) 0.081(3) 0.0325(17) 0.0079(17) 0.0205(16) 0.029(2)
O19P 0.0525(10) 0.0174(7) 0.0298(8) -0.0012(6) 0.0154(7) 0.0067(7)
N1A 0.093(4) 0.148(6) 0.229(8) 0.112(5) 0.026(4) 0.013(4)
C1A 0.110(5) 0.284(12) 0.209(9) -0.026(9) 0.040(6) -0.070(7)
C2A 0.045(2) 0.112(5) 0.098(4) 0.049(3) -0.004(2) -0.019(3)
C1B 0.073(3) 0.115(4) 0.161(5) -0.049(4) -0.004(3) 0.000(3)
N1B 0.126(11) 0.135(16) 0.115(11) -0.022(10) 0.058(9) 0.078(10)
C2B 0.145(19) 0.082(14) 0.24(3) -0.055(14) 0.061(17) -0.049(15)
O1W 0.1151(18) 0.0247(9) 0.0270(9) -0.0011(7) 0.0109(10) -0.0112(11)
O2W 0.0890(15) 0.0193(8) 0.0655(13) 0.0016(9) 0.0547(12) 0.0011(9)
N1C 0.176(10) 0.184(16) 0.058(4) -0.006(6) -0.008(6) 0.128(10)
C2C 0.140(11) 0.090(8) 0.063(5) -0.041(5) -0.042(6) 0.062(7)
_geom_special_details
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
Ni1 N2 1.8837(17) . ?
Ni1 O16 1.8487(14) . ?
Ni1 N2P 1.8873(18) . ?
Ni1 O16P 1.8360(14) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 N2 1.475(3) . ?
C1 C16 1.517(4) . ?
N2 C3 1.301(3) . ?
C3 C4 1.504(3) . ?
C3 C10 1.443(3) . ?
C4 C5 1.381(4) . ?
C4 C9 1.388(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.393(3) . ?
C6 H6 0.9500 . ?
C6 C7 1.379(4) . ?
C7 H7 0.9500 . ?
C7 C8 1.364(4) . ?
C8 H8 0.9500 . ?
C8 C9 1.388(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.415(3) . ?
C10 C15 1.422(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.362(3) . ?
C12 H12 0.9500 . ?
C12 C13 1.399(3) . ?
C13 C14 1.387(3) . ?
C13 O19 1.355(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.406(3) . ?
C15 O16 1.322(2) . ?
C16 H16 0.9798 . ?
C16 H16A 0.9798 . ?
C16 O18 1.490(6) . ?
C16 C1P 1.521(4) . ?
C16 O18P 1.478(4) . ?
O18 H18 0.8400 . ?
O19 H19 0.8400 . ?
C1P H1PA 0.9900 . ?
C1P H1PB 0.9900 . ?
C1P N2P 1.477(3) . ?
N2P C3P 1.306(3) . ?
C3P C4P 1.502(3) . ?
C3P C10P 1.448(3) . ?
C4P C5P 1.385(4) . ?
C4P C9P 1.387(3) . ?
C5P H5P 0.9500 . ?
C5P C6P 1.397(4) . ?
C6P H6P 0.9500 . ?
C6P C7P 1.370(5) . ?
C7P H7P 0.9500 . ?
C7P C8P 1.367(5) . ?
C8P H8P 0.9500 . ?
C8P C9P 1.383(4) . ?
C9P H9P 0.9500 . ?
C10P C11P 1.418(3) . ?
C10P C15P 1.415(3) . ?
C11P H11P 0.9500 . ?
C11P C12P 1.371(3) . ?
C12P H12P 0.9500 . ?
C12P C13P 1.404(3) . ?
C13P C14P 1.378(3) . ?
C13P O19P 1.365(2) . ?
C14P H14P 0.9500 . ?
C14P C15P 1.405(3) . ?
C15P O16P 1.322(2) . ?
O18P H18P 0.8400 . ?
O19P H19P 0.8400 . ?
N1A C2A 1.117(6) . ?
C1A H1AA 0.9800 . ?
C1A H1AB 0.9800 . ?
C1A H1AC 0.9800 . ?
C1A C2A 1.471(7) . ?
C1B H1BA 0.9800 . ?
C1B H1BB 0.9800 . ?
C1B H1BC 0.9800 . ?
C1B H1BD 0.9800 . ?
C1B H1BE 0.9800 . ?
C1B H1BF 0.9800 . ?
C1B C2B 1.464(9) . ?
C1B C2C 1.508(8) . ?
N1B C2B 1.155(9) . ?
O1W H1WA 0.8503 . ?
O1W H1WB 0.8500 . ?
O2W H2WA 0.8515 . ?
O2W H2WB 0.8505 . ?
N1C C2C 1.183(9) . ?
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
N2 Ni1 N2P 92.65(8) . . ?
O16 Ni1 N2 93.21(7) . . ?
O16 Ni1 N2P 170.15(7) . . ?
O16P Ni1 N2 171.28(7) . . ?
O16P Ni1 O16 83.02(6) . . ?
O16P Ni1 N2P 92.22(7) . . ?
H1A C1 H1B 108.0 . . ?
N2 C1 H1A 109.5 . . ?
N2 C1 H1B 109.5 . . ?
N2 C1 C16 110.9(2) . . ?
C16 C1 H1A 109.5 . . ?
C16 C1 H1B 109.5 . . ?
C1 N2 Ni1 113.47(14) . . ?
C3 N2 Ni1 126.67(15) . . ?
C3 N2 C1 119.71(17) . . ?
N2 C3 C4 120.40(19) . . ?
N2 C3 C10 123.22(18) . . ?
C10 C3 C4 116.37(18) . . ?
C5 C4 C3 119.9(2) . . ?
C5 C4 C9 119.7(2) . . ?
C9 C4 C3 120.4(2) . . ?
C4 C5 H5 120.1 . . ?
C4 C5 C6 119.8(3) . . ?
C6 C5 H5 120.1 . . ?
C5 C6 H6 119.9 . . ?
C7 C6 C5 120.2(3) . . ?
C7 C6 H6 119.9 . . ?
C6 C7 H7 120.1 . . ?
C8 C7 C6 119.8(2) . . ?
C8 C7 H7 120.1 . . ?
C7 C8 H8 119.6 . . ?
C7 C8 C9 120.9(2) . . ?
C9 C8 H8 119.6 . . ?
C4 C9 H9 120.2 . . ?
C8 C9 C4 119.6(2) . . ?
C8 C9 H9 120.2 . . ?
C11 C10 C3 119.98(18) . . ?
C11 C10 C15 117.96(19) . . ?
C15 C10 C3 121.94(19) . . ?
C10 C11 H11 118.7 . . ?
C12 C11 C10 122.5(2) . . ?
C12 C11 H11 118.7 . . ?
C11 C12 H12 120.4 . . ?
C11 C12 C13 119.1(2) . . ?
C13 C12 H12 120.4 . . ?
C14 C13 C12 120.6(2) . . ?
O19 C13 C12 116.57(19) . . ?
O19 C13 C14 122.84(19) . . ?
C13 C14 H14 119.7 . . ?
C13 C14 C15 120.62(19) . . ?
C15 C14 H14 119.7 . . ?
C14 C15 C10 119.11(18) . . ?
O16 C15 C10 123.07(19) . . ?
O16 C15 C14 117.81(18) . . ?
C15 O16 Ni1 125.84(13) . . ?
C1 C16 H16 110.1 . . ?
C1 C16 H16A 109.0 . . ?
C1 C16 C1P 110.87(19) . . ?
O18 C16 C1 116.9(3) . . ?
O18 C16 H16 110.5 . . ?
O18 C16 C1P 97.6(3) . . ?
C1P C16 H16 110.3 . . ?
C1P C16 H16A 109.0 . . ?
O18P C16 C1 103.1(3) . . ?
O18P C16 H16A 108.9 . . ?
O18P C16 C1P 115.7(2) . . ?
C16 O18 H18 109.5 . . ?
C13 O19 H19 109.5 . . ?
C16 C1P H1PA 109.0 . . ?
C16 C1P H1PB 109.0 . . ?
H1PA C1P H1PB 107.8 . . ?
N2P C1P C16 112.9(2) . . ?
N2P C1P H1PA 109.0 . . ?
N2P C1P H1PB 109.0 . . ?
C1P N2P Ni1 112.05(15) . . ?
C3P N2P Ni1 127.06(15) . . ?
C3P N2P C1P 120.17(19) . . ?
N2P C3P C4P 120.50(19) . . ?
N2P C3P C10P 122.45(19) . . ?
C10P C3P C4P 116.93(19) . . ?
C5P C4P C3P 120.3(2) . . ?
C5P C4P C9P 118.8(2) . . ?
C9P C4P C3P 120.9(2) . . ?
C4P C5P H5P 120.1 . . ?
C4P C5P C6P 119.9(3) . . ?
C6P C5P H5P 120.1 . . ?
C5P C6P H6P 119.7 . . ?
C7P C6P C5P 120.6(3) . . ?
C7P C6P H6P 119.7 . . ?
C6P C7P H7P 120.3 . . ?
C8P C7P C6P 119.5(3) . . ?
C8P C7P H7P 120.3 . . ?
C7P C8P H8P 119.6 . . ?
C7P C8P C9P 120.8(3) . . ?
C9P C8P H8P 119.6 . . ?
C4P C9P H9P 119.8 . . ?
C8P C9P C4P 120.5(3) . . ?
C8P C9P H9P 119.8 . . ?
C11P C10P C3P 120.96(19) . . ?
C15P C10P C3P 121.00(19) . . ?
C15P C10P C11P 117.56(18) . . ?
C10P C11P H11P 118.7 . . ?
C12P C11P C10P 122.5(2) . . ?
C12P C11P H11P 118.7 . . ?
C11P C12P H12P 120.7 . . ?
C11P C12P C13P 118.54(19) . . ?
C13P C12P H12P 120.7 . . ?
C14P C13P C12P 121.08(19) . . ?
O19P C13P C12P 117.21(19) . . ?
O19P C13P C14P 121.71(19) . . ?
C13P C14P H14P 119.8 . . ?
C13P C14P C15P 120.33(19) . . ?
C15P C14P H14P 119.8 . . ?
C14P C15P C10P 119.76(18) . . ?
O16P C15P C10P 123.43(18) . . ?
O16P C15P C14P 116.75(18) . . ?
C15P O16P Ni1 126.69(13) . . ?
C16 O18P H18P 109.5 . . ?
C13P O19P H19P 109.5 . . ?
H1AA C1A H1AB 109.5 . . ?
H1AA C1A H1AC 109.5 . . ?
H1AB C1A H1AC 109.5 . . ?
C2A C1A H1AA 109.5 . . ?
C2A C1A H1AB 109.5 . . ?
C2A C1A H1AC 109.5 . . ?
N1A C2A C1A 175.2(7) . . ?
H1BA C1B H1BB 109.5 . . ?
H1BA C1B H1BC 109.5 . . ?
H1BB C1B H1BC 109.5 . . ?
H1BD C1B H1BE 109.5 . . ?
H1BD C1B H1BF 109.5 . . ?
H1BE C1B H1BF 109.5 . . ?
C2B C1B H1BA 109.5 . . ?
C2B C1B H1BB 109.5 . . ?
C2B C1B H1BC 109.5 . . ?
C2C C1B H1BD 109.5 . . ?
C2C C1B H1BE 109.5 . . ?
C2C C1B H1BF 109.5 . . ?
N1B C2B C1B 165.3(19) . . ?
H1WA O1W H1WB 109.4 . . ?
H2WA O2W H2WB 109.3 . . ?
N1C C2C C1B 169.2(12) . . ?
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
O19 H19 O2W 0.84 1.73 2.559(2) 170.2 3_666 yes
O19P H19P O1W 0.84 1.79 2.618(2) 168.0 3_676 yes
O1W H1WA O16 0.85 2.02 2.859(2) 166.9 . yes
O2W H2WA O16P 0.85 1.83 2.666(2) 164.9 . yes
O2W H2WB O19P 0.85 1.87 2.712(2) 170.9 1_545 yes
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
Ni1 N2 C3 C4 178.84(15) . . . . ?
Ni1 N2 C3 C10 -2.0(3) . . . . ?
Ni1 N2P C3P C4P -179.01(16) . . . . ?
Ni1 N2P C3P C10P -3.2(3) . . . . ?
C1 N2 C3 C4 -5.8(3) . . . . ?
C1 N2 C3 C10 173.4(2) . . . . ?
C1 C16 C1P N2P 31.1(3) . . . . ?
N2 Ni1 O16 C15 -26.85(16) . . . . ?
N2 Ni1 N2P C1P 37.60(17) . . . . ?
N2 Ni1 N2P C3P -152.18(19) . . . . ?
N2 C1 C16 O18 -67.8(4) . . . . ?
N2 C1 C16 C1P 42.9(3) . . . . ?
N2 C1 C16 O18P 167.3(2) . . . . ?
N2 C3 C4 C5 -87.8(3) . . . . ?
N2 C3 C4 C9 94.2(3) . . . . ?
N2 C3 C10 C11 171.6(2) . . . . ?
N2 C3 C10 C15 -12.3(3) . . . . ?
C3 C4 C5 C6 -179.0(3) . . . . ?
C3 C4 C9 C8 -179.7(2) . . . . ?
C3 C10 C11 C12 177.4(2) . . . . ?
C3 C10 C15 C14 -176.30(19) . . . . ?
C3 C10 C15 O16 2.6(3) . . . . ?
C4 C3 C10 C11 -9.2(3) . . . . ?
C4 C3 C10 C15 166.91(19) . . . . ?
C4 C5 C6 C7 -1.0(5) . . . . ?
C5 C4 C9 C8 2.3(4) . . . . ?
C5 C6 C7 C8 1.5(5) . . . . ?
C6 C7 C8 C9 -0.1(4) . . . . ?
C7 C8 C9 C4 -1.8(4) . . . . ?
C9 C4 C5 C6 -0.9(4) . . . . ?
C10 C3 C4 C5 93.0(3) . . . . ?
C10 C3 C4 C9 -85.1(3) . . . . ?
C10 C11 C12 C13 -0.1(4) . . . . ?
C10 C15 O16 Ni1 21.0(3) . . . . ?
C11 C10 C15 C14 -0.2(3) . . . . ?
C11 C10 C15 O16 178.70(19) . . . . ?
C11 C12 C13 C14 -2.0(4) . . . . ?
C11 C12 C13 O19 176.9(2) . . . . ?
C12 C13 C14 C15 3.0(3) . . . . ?
C13 C14 C15 C10 -1.9(3) . . . . ?
C13 C14 C15 O16 179.19(18) . . . . ?
C14 C15 O16 Ni1 -160.17(14) . . . . ?
C15 C10 C11 C12 1.2(3) . . . . ?
O16 Ni1 N2 C1 -158.09(16) . . . . ?
O16 Ni1 N2 C3 17.52(19) . . . . ?
O16 Ni1 O16P C15P 161.63(17) . . . . ?
C16 C1 N2 Ni1 -74.9(2) . . . . ?
C16 C1 N2 C3 109.2(2) . . . . ?
C16 C1P N2P Ni1 -73.8(2) . . . . ?
C16 C1P N2P C3P 115.2(2) . . . . ?
O18 C16 C1P N2P 153.7(3) . . . . ?
O19 C13 C14 C15 -175.8(2) . . . . ?
C1P N2P C3P C4P -9.5(3) . . . . ?
C1P N2P C3P C10P 166.3(2) . . . . ?
N2P Ni1 N2 C1 29.83(16) . . . . ?
N2P Ni1 N2 C3 -154.56(18) . . . . ?
N2P Ni1 O16P C15P -27.02(17) . . . . ?
N2P C3P C4P C5P -74.1(3) . . . . ?
N2P C3P C4P C9P 107.5(3) . . . . ?
N2P C3P C10P C11P 171.5(2) . . . . ?
N2P C3P C10P C15P -16.6(3) . . . . ?
C3P C4P C5P C6P -177.4(3) . . . . ?
C3P C4P C9P C8P 178.8(3) . . . . ?
C3P C10P C11P C12P 169.3(2) . . . . ?
C3P C10P C15P C14P -167.04(19) . . . . ?
C3P C10P C15P O16P 10.2(3) . . . . ?
C4P C3P C10P C11P -12.5(3) . . . . ?
C4P C3P C10P C15P 159.3(2) . . . . ?
C4P C5P C6P C7P -2.3(5) . . . . ?
C5P C4P C9P C8P 0.4(5) . . . . ?
C5P C6P C7P C8P 2.1(6) . . . . ?
C6P C7P C8P C9P -0.6(6) . . . . ?
C7P C8P C9P C4P -0.6(6) . . . . ?
C9P C4P C5P C6P 1.0(4) . . . . ?
C10P C3P C4P C5P 109.8(3) . . . . ?
C10P C3P C4P C9P -68.5(3) . . . . ?
C10P C11P C12P C13P -1.3(3) . . . . ?
C10P C15P O16P Ni1 16.3(3) . . . . ?
C11P C10P C15P C14P 5.1(3) . . . . ?
C11P C10P C15P O16P -177.69(19) . . . . ?
C11P C12P C13P C14P 3.4(3) . . . . ?
C11P C12P C13P O19P -176.5(2) . . . . ?
C12P C13P C14P C15P -1.1(3) . . . . ?
C13P C14P C15P C10P -3.2(3) . . . . ?
C13P C14P C15P O16P 179.37(19) . . . . ?
C14P C15P O16P Ni1 -166.42(14) . . . . ?
C15P C10P C11P C12P -2.9(3) . . . . ?
O16P Ni1 O16 C15 161.04(16) . . . . ?
O16P Ni1 N2P C1P -149.63(16) . . . . ?
O16P Ni1 N2P C3P 20.58(19) . . . . ?
O18P C16 C1P N2P -85.9(3) . . . . ?
O19P C13P C14P C15P 178.78(19) . . . . ?
_shelx_res_file
;
TITL exp_128_tsb_a.res in P2(1)/n
exp_128_tsb.res
created by SHELXL-2017/1 at 14:58:54 on 11-Jun-2019
REM Old TITL exp_128_TSB in P2(1)/n
REM SHELXT solution in P2(1)/n
REM R1 0.138, Rweak 0.009, Alpha 0.034, Orientation as input
REM Formula found by SHELXT: C35 N1B O8 Ni
CELL 0.71073 18.30411 8.07129 21.271593 90 100.1435 90
ZERR 4 0.000398 0.000159 0.00044 0 0.002 0
LATT 1
SYMM 0.5-X,0.5+Y,0.5-Z
SFAC C H N Ni O
UNIT 132 136 16 4 28
EQIV $1 1-X,1-Y,1-Z
EQIV $2 1-X,2-Y,1-Z
EQIV $3 +X,-1+Y,+Z
DFIX 1.15 0.01 C2B N1B C2C N1C N1A C2A
DFIX 1.46 0.01 C1B C2B C1B C2C C1A C2A
ISOR 0.05 0.1 N1B C2B C1B N1C C2C
ISOR 0.05 0.1 N1A C2A C1A
L.S. 50
PLAN 20
SIZE 0.05 0.15 0.35
TEMP -123.15(10)
HTAB O19 O2W_$1
HTAB O19P O1W_$2
HTAB O1W O16
HTAB O2W O16P
HTAB O2W O19P_$3
BOND $H
CONF
LIST 6
fmap 2
acta
OMIT 2 0 0
OMIT 0 0 2
REM
REM
REM
WGHT 0.045700 2.901600
FVAR 0.37382 0.40793 0.37669
NI1 4 0.528325 0.699895 0.286182 11.00000 0.02433 0.01935 =
0.02321 -0.00276 0.00688 0.00378
C1 1 0.591553 0.637684 0.176969 11.00000 0.04602 0.03548 =
0.02555 0.00227 0.01574 0.01418
AFIX 23
H1A 2 0.631487 0.578725 0.160186 11.00000 -1.20000
H1B 2 0.606127 0.755507 0.183049 11.00000 -1.20000
AFIX 0
N2 3 0.582948 0.565203 0.238879 11.00000 0.02699 0.02619 =
0.02492 -0.00283 0.00810 0.00354
C3 1 0.615716 0.425976 0.257310 11.00000 0.02283 0.02353 =
0.02970 -0.00522 0.00983 0.00032
C4 1 0.656238 0.330612 0.213326 11.00000 0.03200 0.02503 =
0.03369 -0.00058 0.01443 0.00586
C5 1 0.618340 0.217378 0.170973 11.00000 0.03925 0.05242 =
0.05722 -0.02615 0.01859 0.00041
AFIX 43
H5 2 0.566604 0.201005 0.169096 11.00000 -1.20000
AFIX 0
C6 1 0.656270 0.127255 0.131012 11.00000 0.06334 0.06279 =
0.06492 -0.03767 0.02482 0.00332
AFIX 43
H6 2 0.630479 0.048015 0.102339 11.00000 -1.20000
AFIX 0
C7 1 0.731132 0.152735 0.132959 11.00000 0.05969 0.04898 =
0.05276 -0.00101 0.03071 0.02492
AFIX 43
H7 2 0.756652 0.093103 0.104963 11.00000 -1.20000
AFIX 0
C8 1 0.768430 0.263750 0.175176 11.00000 0.03808 0.04156 =
0.04546 0.01708 0.02354 0.01717
AFIX 43
H8 2 0.820015 0.280823 0.176410 11.00000 -1.20000
AFIX 0
C9 1 0.732031 0.352106 0.216354 11.00000 0.03173 0.02971 =
0.03622 0.00764 0.01496 0.00524
AFIX 43
H9 2 0.758799 0.426823 0.246424 11.00000 -1.20000
AFIX 0
C10 1 0.616563 0.355422 0.319765 11.00000 0.02308 0.02041 =
0.03014 -0.00361 0.00975 0.00091
C11 1 0.644653 0.193712 0.333559 11.00000 0.03697 0.02293 =
0.03614 -0.00364 0.01666 0.00780
AFIX 43
H11 2 0.660755 0.131802 0.300549 11.00000 -1.20000
AFIX 0
C12 1 0.649501 0.123349 0.392353 11.00000 0.04484 0.01931 =
0.04082 0.00235 0.01714 0.00916
AFIX 43
H12 2 0.668587 0.014358 0.400032 11.00000 -1.20000
AFIX 0
C13 1 0.626001 0.213691 0.441300 11.00000 0.03122 0.01925 =
0.03338 -0.00016 0.00899 0.00197
C14 1 0.600273 0.374744 0.430815 11.00000 0.02444 0.02064 =
0.02824 -0.00446 0.00710 0.00163
AFIX 43
H14 2 0.586755 0.436494 0.465022 11.00000 -1.20000
AFIX 0
C15 1 0.594017 0.447422 0.370055 11.00000 0.02023 0.01693 =
0.03023 -0.00192 0.00625 0.00054
O16 5 0.568299 0.600524 0.362845 11.00000 0.03142 0.01814 =
0.02534 -0.00141 0.00812 0.00617
C16 1 0.519788 0.625187 0.129107 11.00000 0.06509 0.04154 =
0.02940 -0.00996 0.00284 0.01897
PART 1
AFIX 3
H16 2 0.521768 0.697957 0.092577 21.00000 -1.20000
AFIX 3
PART 0
PART 2
H16A 2 0.513958 0.511367 0.112987 -21.00000 -1.20000
AFIX 0
PART 0
PART 1
O18 5 0.495181 0.455775 0.106855 21.00000 0.07992 0.05888 =
0.06297 -0.04119 -0.02379 0.03531
AFIX 147
H18 2 0.514265 0.430524 0.075015 21.00000 -1.50000
AFIX 0
PART 0
O19 5 0.628726 0.134677 0.497862 11.00000 0.05788 0.01875 =
0.03385 0.00236 0.01642 0.00916
AFIX 147
H19 2 0.618230 0.201692 0.525146 11.00000 -1.50000
AFIX 0
C1P 1 0.453520 0.669273 0.160072 11.00000 0.04394 0.03474 =
0.03643 -0.01463 -0.00633 0.01017
AFIX 23
H1PA 2 0.413400 0.713705 0.127030 11.00000 -1.20000
H1PB 2 0.434732 0.567351 0.177648 11.00000 -1.20000
AFIX 0
N2P 3 0.471615 0.792577 0.211800 11.00000 0.02671 0.02743 =
0.02840 -0.00716 0.00397 0.00330
C3P 1 0.440769 0.939004 0.205991 11.00000 0.02448 0.02833 =
0.02675 -0.00063 0.00559 0.00173
C4P 1 0.396094 0.993465 0.143313 11.00000 0.03792 0.03045 =
0.02641 -0.00541 0.00238 0.00860
C5P 1 0.431236 1.037365 0.093165 11.00000 0.05166 0.06676 =
0.02850 -0.00446 0.00418 -0.00138
AFIX 43
H5P 2 0.483663 1.028727 0.097692 11.00000 -1.20000
AFIX 0
C6P 1 0.389426 1.094376 0.035913 11.00000 0.09287 0.09343 =
0.02568 -0.00204 0.00553 -0.00296
AFIX 43
H6P 2 0.413824 1.128202 0.002157 11.00000 -1.20000
AFIX 0
C7P 1 0.313571 1.101962 0.027990 11.00000 0.08815 0.07918 =
0.03282 -0.00602 -0.01554 0.02822
AFIX 43
H7P 2 0.285323 1.137349 -0.011529 11.00000 -1.20000
AFIX 0
C8P 1 0.278872 1.058193 0.077417 11.00000 0.05557 0.10038 =
0.04856 -0.00845 -0.00697 0.04054
AFIX 43
H8P 2 0.226319 1.064426 0.072177 11.00000 -1.20000
AFIX 0
C9P 1 0.319360 1.004954 0.134951 11.00000 0.03949 0.07594 =
0.03754 -0.00498 0.00303 0.02177
AFIX 43
H9P 2 0.294462 0.976045 0.168987 11.00000 -1.20000
AFIX 0
C10P 1 0.443432 1.050998 0.259498 11.00000 0.02460 0.02172 =
0.02566 0.00032 0.00625 0.00119
C11P 1 0.418165 1.216705 0.250201 11.00000 0.03463 0.02324 =
0.02608 0.00298 0.00574 0.00185
AFIX 43
H11P 2 0.407415 1.259213 0.207934 11.00000 -1.20000
AFIX 0
C12P 1 0.408646 1.318000 0.299892 11.00000 0.03770 0.01744 =
0.03293 0.00252 0.00778 0.00436
AFIX 43
H12P 2 0.392621 1.429320 0.292349 11.00000 -1.20000
AFIX 0
C13P 1 0.423102 1.253565 0.362145 11.00000 0.02975 0.01809 =
0.02987 -0.00204 0.00963 0.00072
C14P 1 0.449990 1.095049 0.373824 11.00000 0.02982 0.01908 =
0.02458 0.00062 0.00795 0.00224
AFIX 43
H14P 2 0.460254 1.054335 0.416371 11.00000 -1.20000
AFIX 0
C15P 1 0.462310 0.993284 0.323120 11.00000 0.02251 0.01805 =
0.02743 -0.00014 0.00878 0.00201
O16P 5 0.488845 0.843380 0.338226 11.00000 0.03541 0.01876 =
0.02568 0.00072 0.01086 0.00694
PART 2
O18P 5 0.533059 0.735644 0.076872 -21.00000 0.06707 0.08120 =
0.03248 0.00786 0.02051 0.02912
AFIX 147
H18P 2 0.551122 0.680610 0.049789 -21.00000 -1.50000
AFIX 0
PART 0
O19P 5 0.409272 1.354327 0.410244 11.00000 0.05250 0.01740 =
0.02978 -0.00121 0.01543 0.00666
AFIX 147
H19P 2 0.413908 1.299991 0.444396 11.00000 -1.50000
AFIX 0
N1A 3 0.302967 0.701888 0.252454 11.00000 0.09280 0.14781 =
0.22877 0.11177 0.02608 0.01337
C1A 1 0.265478 0.922393 0.329072 11.00000 0.10996 0.28407 =
0.20927 -0.02613 0.04018 -0.07011
AFIX 137
H1AA 2 0.233549 1.003342 0.303076 11.00000 -1.50000
H1AB 2 0.309934 0.978160 0.351833 11.00000 -1.50000
H1AC 2 0.238357 0.872033 0.360028 11.00000 -1.50000
AFIX 0
C2A 1 0.287390 0.792733 0.287450 11.00000 0.04516 0.11180 =
0.09845 0.04906 -0.00360 -0.01901
C1B 1 0.277032 0.611389 0.031780 11.00000 0.07295 0.11502 =
0.16116 -0.04925 -0.00404 0.00021
PART 1
AFIX 137
H1BA 2 0.284440 0.731648 0.031931 31.00000 -1.50000
H1BB 2 0.278037 0.572668 0.075590 31.00000 -1.50000
H1BC 2 0.228933 0.584232 0.005612 31.00000 -1.50000
AFIX 137
PART 0
PART 2
H1BD 2 0.237880 0.665811 0.001428 -31.00000 -1.50000
H1BE 2 0.288900 0.678843 0.070543 -31.00000 -1.50000
H1BF 2 0.259864 0.501883 0.042764 -31.00000 -1.50000
AFIX 0
PART 0
PART 1
N1B 3 0.391635 0.495482 -0.010552 31.00000 0.12594 0.13525 =
0.11515 -0.02237 0.05821 0.07758
C2B 1 0.336328 0.530135 0.005197 31.00000 0.14480 0.08212 =
0.23770 -0.05460 0.06093 -0.04876
PART 0
AFIX 6
O1W 5 0.590753 0.786922 0.478955 11.00000 0.11513 0.02468 =
0.02702 -0.00114 0.01094 -0.01119
H1WA 2 0.580771 0.745590 0.441658 11.00000 -1.50000
H1WB 2 0.595672 0.891261 0.476213 11.00000 -1.50000
AFIX 6
O2W 5 0.405540 0.690191 0.411317 11.00000 0.08896 0.01930 =
0.06548 0.00158 0.05470 0.00110
H2WA 2 0.438693 0.733475 0.393013 11.00000 -1.50000
H2WB 2 0.411543 0.585699 0.413144 11.00000 -1.50000
AFIX 0
PART 2
N1C 3 0.402857 0.600634 -0.016171 -31.00000 0.17573 0.18381 =
0.05782 -0.00561 -0.00818 0.12754
C2C 1 0.345435 0.592354 0.001936 -31.00000 0.13989 0.09000 =
0.06278 -0.04102 -0.04195 0.06241
HKLF 4
REM exp_128_tsb_a.res in P2(1)/n
REM R1 = 0.0448 for 6297 Fo > 4sig(Fo) and 0.0617 for all 7953 data
REM 447 parameters refined using 54 restraints
END
WGHT 0.0465 2.7332
REM Highest difference peak 0.637, deepest hole -0.563, 1-sigma level 0.062
Q1 1 0.2170 1.0893 0.2900 11.00000 0.05 0.59
Q2 1 0.4960 0.6973 0.2489 11.00000 0.05 0.48
Q3 1 0.6393 0.1845 0.1009 11.00000 0.05 0.36
Q4 1 0.4539 0.6975 -0.0245 11.00000 0.05 0.35
Q5 1 0.5658 0.6767 0.3312 11.00000 0.05 0.33
Q6 1 0.4419 1.1718 0.3664 11.00000 0.05 0.31
Q7 1 0.6991 0.1880 0.1066 11.00000 0.05 0.30
Q8 1 0.4211 0.9683 0.1727 11.00000 0.05 0.29
Q9 1 0.6381 0.3907 0.2368 11.00000 0.05 0.29
Q10 1 0.4559 1.0257 0.2904 11.00000 0.05 0.29
Q11 1 0.6058 0.4208 0.4011 11.00000 0.05 0.28
Q12 1 0.3548 1.0404 0.1397 11.00000 0.05 0.28
Q13 1 0.4407 0.9986 0.2342 11.00000 0.05 0.27
Q14 1 0.6019 0.2767 0.1458 11.00000 0.05 0.27
Q15 1 0.4448 1.0470 0.3472 11.00000 0.05 0.27
Q16 1 0.5778 0.5868 0.2109 11.00000 0.05 0.26
Q17 1 0.4561 0.6943 0.4366 11.00000 0.05 0.25
Q18 1 0.6036 0.4031 0.3423 11.00000 0.05 0.25
Q19 1 0.2787 0.9577 0.0947 11.00000 0.05 0.25
Q20 1 0.6023 0.3749 0.2894 11.00000 0.05 0.24
;
_shelx_res_checksum 90286
_olex2_exptl_crystal_mounting_method 'Mitegen mount + Paratone'
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.091
_oxdiff_exptl_absorpt_empirical_full_min 0.932
#######################################################################
#
# 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_cmpd6_exp_118_tsb18
_database_code_depnum_ccdc_archive 'CCDC 1922293'
loop_
_audit_author_name
_audit_author_address
'Christopher Richardson'
;University of Wollongong
Australia
;
_audit_update_record
;
2019-06-11 deposited with the CCDC. 2020-03-16 downloaded from the CCDC.
;
_audit_creation_date 2019-06-11
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number 2017/1
_chemical_name_common ?
_chemical_name_systematic
N,N'-Bis-(4-((1-(2-ethyl)piperidine)oxy)benzophenylidene)-1,2-propylenediaminenickel(II)
_chemical_formula_moiety 'C43 H50 N4 Ni O4'
_chemical_formula_sum 'C43 H50 N4 Ni O4'
_chemical_formula_weight 745.58
_chemical_melting_point ?
_chemical_oxdiff_formula C49H64N4NiO4
_chemical_oxdiff_usercomment 'TSB18 from Sean Pham'
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'
_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.
;
_space_group_crystal_system triclinic
_space_group_IT_number 2
_space_group_name_H-M_alt 'P -1'
_space_group_name_Hall '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
_cell_length_a 11.83480(19)
_cell_length_b 12.9908(2)
_cell_length_c 16.1427(3)
_cell_angle_alpha 67.3813(17)
_cell_angle_beta 74.2421(15)
_cell_angle_gamma 79.8434(15)
_cell_volume 2197.62(7)
_cell_formula_units_Z 2
_cell_measurement_reflns_used 23700
_cell_measurement_temperature 149.99(10)
_cell_measurement_theta_max 30.0920
_cell_measurement_theta_min 1.7280
_shelx_estimated_absorpt_T_max 0.914
_shelx_estimated_absorpt_T_min 0.827
_exptl_absorpt_coefficient_mu 0.483
_exptl_absorpt_correction_T_max 1.00000
_exptl_absorpt_correction_T_min 0.90860
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details ?
_exptl_crystal_colour 'clear orange'
_exptl_crystal_density_diffrn 1.127
_exptl_crystal_density_meas ?
_exptl_crystal_density_method ?
_exptl_crystal_description irregular
_exptl_crystal_F_000 792
_exptl_crystal_preparation ?
_exptl_crystal_recrystallization_method dichloromethane/hexane
_exptl_crystal_size_max 0.41
_exptl_crystal_size_mid 0.26
_exptl_crystal_size_min 0.19
_exptl_transmission_factor_max ?
_exptl_transmission_factor_min ?
_diffrn_reflns_av_R_equivalents 0.0232
_diffrn_reflns_av_unetI/netI 0.0200
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max 15
_diffrn_reflns_limit_h_min -14
_diffrn_reflns_limit_k_max 16
_diffrn_reflns_limit_k_min -16
_diffrn_reflns_limit_l_max 20
_diffrn_reflns_limit_l_min -20
_diffrn_reflns_number 48728
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full 27.102
_diffrn_reflns_theta_max 27.102
_diffrn_reflns_theta_min 1.704
_diffrn_ambient_environment N~2~
_diffrn_ambient_temperature 149.99(10)
_diffrn_detector 'HyPix Bantam HPC 3000'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):
# Type Start End Width t~exp~ \w \q \k \f Frames
#--------------------------------------------------------------------------
1 \w -74.00 110.00 0.50 23.00 -- 20.00 54.00 -15.23 368
2 \w -74.00 110.00 0.50 23.00 -- 20.00 54.00-150.00 368
3 \w -74.00 109.50 0.50 23.00 -- 20.00 54.00 106.96 367
4 \w -62.00 76.50 0.50 23.00 -- 20.00 54.00 -91.64 277
5 \w -74.00 57.00 0.50 23.00 -- 20.00 54.00 150.00 262
6 \w 66.00 108.00 0.50 23.00 -- 20.00 54.00 150.00 84
7 \w -67.00 -14.00 0.50 23.00 -- 20.00 54.00 30.00 106
8 \w 7.00 33.00 0.50 23.00 -- 20.00 54.00 30.00 52
9 \w 54.00 79.50 0.50 23.00 -- 20.00 54.00 30.00 51
10 \w -71.00 86.00 0.50 23.00 -- 20.00 54.00-101.07 314
11 \w -73.00 74.00 0.50 23.00 -- 20.00 54.00-180.00 294
12 \w -73.00 -18.00 0.50 23.00 -- 20.00 54.00 0.00 110
13 \w 58.00 101.00 0.50 23.00 -- 20.00 54.00 0.00 86
14 \w -74.00 25.00 0.50 23.00 -- 20.00 54.00 -30.00 198
;
_diffrn_measurement_device 'two-circle diffractometer'
_diffrn_measurement_device_type 'XtaLAB Mini II'
_diffrn_measurement_method '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11 -0.0171994000
_diffrn_orient_matrix_UB_12 0.0348682000
_diffrn_orient_matrix_UB_13 0.0267407000
_diffrn_orient_matrix_UB_21 0.0510173000
_diffrn_orient_matrix_UB_22 0.0294452000
_diffrn_orient_matrix_UB_23 -0.0246565000
_diffrn_orient_matrix_UB_31 -0.0317019000
_diffrn_orient_matrix_UB_32 0.0379331000
_diffrn_orient_matrix_UB_33 -0.0326004000
_diffrn_radiation_monochromator graphite
_diffrn_radiation_probe x-ray
_diffrn_radiation_type MoK\a
_diffrn_radiation_wavelength 0.71073
_diffrn_source 'fine-focus sealed X-ray tube'
_diffrn_source_type 'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage 0.000
_reflns_Friedel_fraction_full .
_reflns_Friedel_fraction_max .
_reflns_number_gt 8124
_reflns_number_total 9563
_reflns_odcompleteness_completeness 98.73
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta 27.04
_reflns_special_details
;
Reflections were merged by SHELXL according to the crystal
class for the calculation of statistics and refinement.
Structure factors included contributions from the .fab file.
_reflns_Friedel_fraction is defined as the number of unique
Friedel pairs measured divided by the number that would be
possible theoretically, ignoring centric projections and
systematic absences.
;
_reflns_threshold_expression 'I > 2\s(I)'
_computing_cell_refinement 'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection 'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction 'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics 'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material 'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement 'ShelXL (Sheldrick, 2015)'
_computing_structure_solution 'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max 0.295
_refine_diff_density_min -0.252
_refine_diff_density_rms 0.042
_refine_ls_extinction_coef .
_refine_ls_extinction_method none
_refine_ls_goodness_of_fit_ref 1.071
_refine_ls_hydrogen_treatment constr
_refine_ls_matrix_type full
_refine_ls_number_parameters 536
_refine_ls_number_reflns 9563
_refine_ls_number_restraints 76
_refine_ls_R_factor_all 0.0429
_refine_ls_R_factor_gt 0.0354
_refine_ls_restrained_S_all 1.069
_refine_ls_shift/su_max 0.001
_refine_ls_shift/su_mean 0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0542P)^2^+0.4620P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.0965
_refine_ls_wR_factor_ref 0.1000
_refine_special_details
;2 molecules of hexane removed using Bypass. Disordered piperidine
modelled as two-component disorder using the same fragment as a
rigid group and with RIGU restraint. The disorder about the
ethylenediamine backbone modelled as two-component disorder with
DFIX restraints for the minor component.,SQUEEZE
;
_olex2_refinement_description
;
1. Fixed Uiso
At 1.2 times of:
All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
At 1.5 times of:
All C(H,H,H) groups
2. Shared sites
{N18B, N18}
3. Restrained distances
N1-C2P = C2P-C1P = C1P-N3 = C1P-C1MP
1.5 with sigma of 0.005
4. Uiso/Uaniso restraints and constraints
Uanis(N18B) = Uanis(N18)
5. Rigid body (RIGU) restrains
N18, C19, C20, C21, C22, C23
with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
C23B, C22B, C21B, C20B, C19B, N18B
with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
Sof(C1MP)=Sof(H1MD)=Sof(H1ME)=Sof(H1MF)=Sof(C1P)=Sof(H1P)=Sof(C2P)=Sof(H2PA)=
Sof(H2PB)=1-FVAR(1)
Sof(C1ME)=Sof(H1MA)=Sof(H1MB)=Sof(H1MC)=Sof(C1)=Sof(H1)=Sof(C2)=Sof(H2A)=
Sof(H2B)=FVAR(1)
Sof(H18C)=Sof(H18D)=Sof(C23B)=Sof(H23E)=Sof(H23F)=Sof(C22B)=Sof(H22E)=
Sof(H22F)=Sof(C21B)=Sof(H21E)=Sof(H21F)=Sof(C20B)=Sof(H20E)=Sof(H20F)=
Sof(C19B)=Sof(H19E)=Sof(H19F)=Sof(N18B)=1-FVAR(2)
Sof(H18A)=Sof(H18B)=Sof(N18)=Sof(C19)=Sof(H19A)=Sof(H19B)=Sof(C20)=Sof(H20A)=
Sof(H20B)=Sof(C21)=Sof(H21A)=Sof(H21B)=Sof(C22)=Sof(H22A)=Sof(H22B)=Sof(C23)=
Sof(H23A)=Sof(H23B)=FVAR(2)
7.a Free rotating group:
C23B(C22B,C21B,C20B,C19B,N18B)
7.b Ternary CH refined with riding coordinates:
C1(H1), C1P(H1P)
7.c Secondary CH2 refined with riding coordinates:
C2(H2A,H2B), C2P(H2PA,H2PB), C17(H17A,H17B), C18(H18A,H18B), C18(H18C,H18D),
C19(H19A,H19B), C20(H20A,H20B), C21(H21A,H21B), C22(H22A,H22B), C23(H23A,H23B),
C17P(H17C,H17D), C18P(H18E,H18F), C19P(H19C,H19D), C20P(H20C,H20D), C21P(H21C,
H21D), C22P(H22C,H22D), C23P(H23C,H23D), C23B(H23E,H23F), C22B(H22E,H22F),
C21B(H21E,H21F), C20B(H20E,H20F), C19B(H19E,H19F)
7.d Aromatic/amide H refined with riding coordinates:
C6(H6), C7(H7), C8(H8), C9(H9), C10(H10), C12(H12), C13(H13), C15(H15),
C6P(H6P), C7P(H7P), C8P(H8P), C9P(H9P), C10P(H10P), C12P(H12P), C13P(H13P),
C15P(H15P)
7.e Idealised Me refined as rotating group:
C1ME(H1MA,H1MB,H1MC), C1MP(H1MD,H1ME,H1MF)
;
_atom_sites_solution_hydrogens geom
_atom_sites_solution_primary dual
_atom_sites_solution_secondary ?
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
Ni1 Ni 0.50373(2) 0.28617(2) 0.51215(2) 0.03196(7) Uani 1 1 d . . . . .
N1 N 0.54024(11) 0.23475(12) 0.41534(9) 0.0367(3) Uani 1 1 d D . . . .
C1ME C 0.73246(19) 0.13154(19) 0.43608(16) 0.0449(6) Uani 0.852(5) 1 d . . P A
1
H1MA H 0.711915 0.130440 0.499445 0.067 Uiso 0.852(5) 1 calc GR . P A 1
H1MB H 0.817773 0.134567 0.412263 0.067 Uiso 0.852(5) 1 calc GR . P A 1
H1MC H 0.708342 0.063678 0.435135 0.067 Uiso 0.852(5) 1 calc GR . P A 1
C1 C 0.66990(18) 0.2330(2) 0.3767(2) 0.0383(6) Uani 0.852(5) 1 d . . P A 1
H1 H 0.687103 0.231919 0.312858 0.046 Uiso 0.852(5) 1 calc R . P A 1
C2 C 0.7041(2) 0.3413(2) 0.37333(15) 0.0370(6) Uani 0.852(5) 1 d . . P A 1
H2A H 0.790656 0.339661 0.363050 0.044 Uiso 0.852(5) 1 calc R . P A 1
H2B H 0.677405 0.405260 0.322858 0.044 Uiso 0.852(5) 1 calc R . P A 1
C1MP C 0.7802(11) 0.1738(8) 0.4413(9) 0.046(3) Uani 0.148(5) 1 d D . P A 2
H1MD H 0.719779 0.123594 0.483750 0.069 Uiso 0.148(5) 1 calc GR . P A 2
H1ME H 0.837422 0.175686 0.474545 0.069 Uiso 0.148(5) 1 calc GR . P A 2
H1MF H 0.820554 0.146569 0.391119 0.069 Uiso 0.148(5) 1 calc GR . P A 2
C1P C 0.7229(9) 0.2901(8) 0.4021(6) 0.038(4) Uani 0.148(5) 1 d D . P A 2
H1P H 0.786967 0.339052 0.359757 0.045 Uiso 0.148(5) 1 calc R . P A 2
C2P C 0.6482(8) 0.2810(15) 0.3439(6) 0.050(4) Uani 0.148(5) 1 d D . P A 2
H2PA H 0.687261 0.229349 0.310834 0.060 Uiso 0.148(5) 1 calc R . P A 2
H2PB H 0.629095 0.355009 0.298732 0.060 Uiso 0.148(5) 1 calc R . P A 2
N3 N 0.64560(11) 0.35167(12) 0.46331(9) 0.0356(3) Uani 1 1 d D . . . .
C4 C 0.68935(12) 0.41251(13) 0.49353(11) 0.0336(3) Uani 1 1 d . . . . .
C5 C 0.80621(13) 0.45924(14) 0.44170(11) 0.0366(3) Uani 1 1 d . . . . .
C6 C 0.81283(14) 0.56821(14) 0.38085(12) 0.0403(4) Uani 1 1 d . . . . .
H6 H 0.743029 0.615708 0.371418 0.048 Uiso 1 1 calc R . . . .
C7 C 0.92231(15) 0.60772(15) 0.33361(13) 0.0452(4) Uani 1 1 d . . . . .
H7 H 0.927230 0.682292 0.290805 0.054 Uiso 1 1 calc R . . . .
C8 C 1.02416(14) 0.54011(16) 0.34800(13) 0.0475(4) Uani 1 1 d . . . . .
H8 H 1.098751 0.568467 0.316003 0.057 Uiso 1 1 calc R . . . .
C9 C 1.01758(14) 0.43188(16) 0.40855(13) 0.0479(4) Uani 1 1 d . . . . .
H9 H 1.087676 0.385024 0.418268 0.057 Uiso 1 1 calc R . . . .
C10 C 0.90901(14) 0.39084(15) 0.45552(13) 0.0436(4) Uani 1 1 d . . . . .
H10 H 0.904635 0.315730 0.497326 0.052 Uiso 1 1 calc R . . . .
C11 C 0.63144(12) 0.43389(13) 0.57662(11) 0.0333(3) Uani 1 1 d . . . . .
C12 C 0.68190(14) 0.50074(14) 0.60625(12) 0.0395(4) Uani 1 1 d . . . . .
H12 H 0.752675 0.533678 0.568810 0.047 Uiso 1 1 calc R . . . .
C13 C 0.63339(14) 0.51985(15) 0.68604(13) 0.0455(4) Uani 1 1 d . . . . .
H13 H 0.669330 0.565842 0.703544 0.055 Uiso 1 1 calc R . . . .
C14 C 0.52947(14) 0.47072(15) 0.74227(12) 0.0426(4) Uani 1 1 d . . . . .
C15 C 0.47604(13) 0.40671(14) 0.71603(11) 0.0361(3) Uani 1 1 d . . . . .
H15 H 0.405017 0.375016 0.754348 0.043 Uiso 1 1 calc R . . . .
C16 C 0.52487(12) 0.38713(13) 0.63298(11) 0.0321(3) Uani 1 1 d . . . . .
O16 O 0.46713(9) 0.32564(10) 0.61378(7) 0.0372(2) Uani 1 1 d . . . . .
C17 C 0.37899(16) 0.44678(19) 0.88031(13) 0.0535(5) Uani 1 1 d . . . . .
H17A H 0.389026 0.364068 0.901472 0.064 Uiso 1 1 calc R . . . .
H17B H 0.314783 0.473182 0.846614 0.064 Uiso 1 1 calc R . . . .
O17 O 0.48663(11) 0.49338(13) 0.82156(10) 0.0587(4) Uani 1 1 d . . . . .
C18 C 0.3499(2) 0.4850(3) 0.96129(19) 0.0916(9) Uani 1 1 d . . . . .
H18A H 0.418466 0.465770 0.989984 0.110 Uiso 0.679(3) 1 calc R . P B 1
H18B H 0.333171 0.567263 0.939785 0.110 Uiso 0.679(3) 1 calc R . P B 1
H18C H 0.418466 0.465770 0.989984 0.110 Uiso 0.321(3) 1 calc R . P B 2
H18D H 0.333171 0.567263 0.939785 0.110 Uiso 0.321(3) 1 calc R . P B 2
N18 N 0.24917(14) 0.43292(16) 1.02865(11) 0.0581(4) Uani 0.679(3) 1 d . U P B 1
C19 C 0.2898(4) 0.3322(4) 1.0887(3) 0.0869(13) Uani 0.679(3) 1 d . U P B 1
H19A H 0.340685 0.347748 1.121375 0.104 Uiso 0.679(3) 1 calc R . P B 1
H19B H 0.338260 0.286644 1.052719 0.104 Uiso 0.679(3) 1 calc R . P B 1
C20 C 0.1917(5) 0.2669(4) 1.1577(3) 0.1148(19) Uani 0.679(3) 1 d . U P B 1
H20A H 0.144752 0.245207 1.125641 0.138 Uiso 0.679(3) 1 calc R . P B 1
H20B H 0.224818 0.197595 1.200127 0.138 Uiso 0.679(3) 1 calc R . P B 1
C21 C 0.1145(7) 0.3328(8) 1.2112(5) 0.123(3) Uani 0.679(3) 1 d . U P B 1
H21A H 0.158452 0.345875 1.249936 0.148 Uiso 0.679(3) 1 calc R . P B 1
H21B H 0.046260 0.290404 1.252430 0.148 Uiso 0.679(3) 1 calc R . P B 1
C22 C 0.0721(6) 0.4416(6) 1.1485(4) 0.0959(17) Uani 0.679(3) 1 d . U P B 1
H22A H 0.026359 0.487687 1.184903 0.115 Uiso 0.679(3) 1 calc R . P B 1
H22B H 0.019541 0.428703 1.115733 0.115 Uiso 0.679(3) 1 calc R . P B 1
C23 C 0.1764(3) 0.5041(3) 1.0784(3) 0.0798(12) Uani 0.679(3) 1 d . U P B 1
H23A H 0.146893 0.574002 1.034208 0.096 Uiso 0.679(3) 1 calc R . P B 1
H23B H 0.224473 0.524285 1.110560 0.096 Uiso 0.679(3) 1 calc R . P B 1
C4P C 0.47158(13) 0.19109(13) 0.38870(11) 0.0354(3) Uani 1 1 d . . . . .
C5P C 0.52088(13) 0.14954(15) 0.31027(12) 0.0394(4) Uani 1 1 d . . . . .
C6P C 0.53683(15) 0.22320(16) 0.21987(12) 0.0468(4) Uani 1 1 d . . . . .
H6P H 0.515367 0.300897 0.206749 0.056 Uiso 1 1 calc R . . . .
C7P C 0.58434(17) 0.18270(18) 0.14872(13) 0.0540(5) Uani 1 1 d . . . . .
H7P H 0.595028 0.232816 0.086640 0.065 Uiso 1 1 calc R . . . .
C8P C 0.61611(17) 0.07025(18) 0.16754(14) 0.0546(5) Uani 1 1 d . . . . .
H8P H 0.649902 0.043407 0.118385 0.065 Uiso 1 1 calc R . . . .
C9P C 0.59926(16) -0.00342(17) 0.25695(13) 0.0496(4) Uani 1 1 d . . . . .
H9P H 0.620773 -0.081036 0.269619 0.060 Uiso 1 1 calc R . . . .
C10P C 0.55062(14) 0.03613(16) 0.32875(12) 0.0429(4) Uani 1 1 d . . . . .
H10P H 0.537732 -0.014679 0.390640 0.052 Uiso 1 1 calc R . . . .
C11P C 0.34963(13) 0.17713(14) 0.43435(11) 0.0362(3) Uani 1 1 d . . . . .
C12P C 0.27396(13) 0.14270(14) 0.39691(12) 0.0402(4) Uani 1 1 d . . . . .
H12P H 0.304102 0.132529 0.339466 0.048 Uiso 1 1 calc R . . . .
C13P C 0.15940(13) 0.12368(15) 0.44049(12) 0.0421(4) Uani 1 1 d . . . . .
H13P H 0.110113 0.102681 0.412952 0.050 Uiso 1 1 calc R . . . .
C14P C 0.11558(13) 0.13548(14) 0.52609(12) 0.0388(4) Uani 1 1 d . . . . .
C15P C 0.18531(13) 0.16922(14) 0.56539(12) 0.0386(4) Uani 1 1 d . . . . .
H15P H 0.154037 0.176670 0.623766 0.046 Uiso 1 1 calc R . . . .
C16P C 0.30251(13) 0.19270(13) 0.51962(11) 0.0346(3) Uani 1 1 d . . . . .
O16P O 0.36139(9) 0.22613(9) 0.56117(7) 0.0371(2) Uani 1 1 d . . . . .
C17P C -0.04767(14) 0.12953(17) 0.65152(13) 0.0490(4) Uani 1 1 d . . . . .
H17C H -0.038675 0.206965 0.644540 0.059 Uiso 1 1 calc R . . . .
H17D H -0.007421 0.076939 0.699877 0.059 Uiso 1 1 calc R . . . .
O17P O 0.00126(9) 0.11201(11) 0.56625(9) 0.0464(3) Uani 1 1 d . . . . .
C18P C -0.17652(15) 0.10914(18) 0.67684(13) 0.0499(4) Uani 1 1 d . . . . .
H18E H -0.218496 0.171070 0.634596 0.060 Uiso 1 1 calc R . . . .
H18F H -0.184553 0.038816 0.669358 0.060 Uiso 1 1 calc R . . . .
N18P N -0.23029(12) 0.10133(12) 0.77166(10) 0.0436(3) Uani 1 1 d . . . . .
C19P C -0.35112(17) 0.0706(2) 0.79467(14) 0.0592(5) Uani 1 1 d . . . . .
H19C H -0.350473 -0.000386 0.785173 0.071 Uiso 1 1 calc R . . . .
H19D H -0.396926 0.129393 0.753366 0.071 Uiso 1 1 calc R . . . .
C20P C -0.40928(18) 0.05697(19) 0.89397(14) 0.0610(5) Uani 1 1 d . . . . .
H20C H -0.490844 0.036217 0.908403 0.073 Uiso 1 1 calc R . . . .
H20D H -0.365410 -0.003949 0.935419 0.073 Uiso 1 1 calc R . . . .
C21P C -0.41128(17) 0.16360(17) 0.90984(13) 0.0540(5) Uani 1 1 d . . . . .
H21C H -0.443899 0.152109 0.975811 0.065 Uiso 1 1 calc R . . . .
H21D H -0.462446 0.222599 0.873604 0.065 Uiso 1 1 calc R . . . .
C22P C -0.28884(19) 0.19968(19) 0.88156(14) 0.0601(5) Uani 1 1 d . . . . .
H22C H -0.240753 0.145352 0.923481 0.072 Uiso 1 1 calc R . . . .
H22D H -0.291433 0.273575 0.886783 0.072 Uiso 1 1 calc R . . . .
C23P C -0.23206(17) 0.20731(16) 0.78341(13) 0.0503(4) Uani 1 1 d . . . . .
H23C H -0.276295 0.266363 0.741010 0.060 Uiso 1 1 calc R . . . .
H23D H -0.150409 0.228576 0.767282 0.060 Uiso 1 1 calc R . . . .
C23B C 0.1559(4) 0.5089(6) 1.0068(3) 0.068(2) Uani 0.321(3) 1 d . U P B 2
H23E H 0.155262 0.525814 0.941615 0.081 Uiso 0.321(3) 1 calc R . P B 2
H23F H 0.166874 0.579253 1.012867 0.081 Uiso 0.321(3) 1 calc R . P B 2
C22B C 0.0371(4) 0.4681(6) 1.0672(4) 0.075(2) Uani 0.321(3) 1 d G U P B 2
H22E H -0.026767 0.525426 1.047234 0.090 Uiso 0.321(3) 1 calc R . P B 2
H22F H 0.024331 0.398713 1.060422 0.090 Uiso 0.321(3) 1 calc R . P B 2
C21B C 0.0335(5) 0.4456(10) 1.1661(3) 0.115(6) Uani 0.321(3) 1 d G U P B 2
H21E H 0.037262 0.516602 1.174262 0.138 Uiso 0.321(3) 1 calc R . P B 2
H21F H -0.041381 0.413793 1.205250 0.138 Uiso 0.321(3) 1 calc R . P B 2
C20B C 0.1347(6) 0.3657(9) 1.1947(3) 0.105(6) Uani 0.321(3) 1 d G U P B 2
H20E H 0.124509 0.291648 1.194811 0.126 Uiso 0.321(3) 1 calc R . P B 2
H20F H 0.136003 0.356935 1.258116 0.126 Uiso 0.321(3) 1 calc R . P B 2
C19B C 0.2516(5) 0.4061(8) 1.1302(4) 0.096(3) Uani 0.321(3) 1 d G U P B 2
H19E H 0.315843 0.347636 1.147049 0.116 Uiso 0.321(3) 1 calc R . P B 2
H19F H 0.267838 0.474065 1.137321 0.116 Uiso 0.321(3) 1 calc R . P B 2
N18B N 0.24917(14) 0.43292(16) 1.02865(11) 0.0581(4) Uani 0.321(3) 1 d G U P B
2
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Ni1 0.02325(10) 0.04384(13) 0.03702(12) -0.02272(9) -0.00477(7) -0.00703(8)
N1 0.0249(6) 0.0500(8) 0.0436(7) -0.0265(6) -0.0037(5) -0.0071(5)
C1ME 0.0320(10) 0.0506(13) 0.0623(14) -0.0319(11) -0.0108(9) -0.0007(9)
C1 0.0241(10) 0.0553(16) 0.0471(14) -0.0326(12) -0.0037(9) -0.0053(9)
C2 0.0291(10) 0.0535(15) 0.0322(12) -0.0191(11) -0.0021(10) -0.0112(11)
C1MP 0.033(6) 0.056(8) 0.060(8) -0.032(6) -0.016(5) 0.003(6)
C1P 0.033(7) 0.063(10) 0.012(5) -0.001(6) -0.003(4) -0.025(7)
C2P 0.019(6) 0.070(12) 0.068(12) -0.043(9) 0.007(6) -0.002(6)
N3 0.0259(6) 0.0507(8) 0.0376(7) -0.0232(6) -0.0046(5) -0.0076(5)
C4 0.0251(7) 0.0402(8) 0.0396(8) -0.0175(7) -0.0079(6) -0.0045(6)
C5 0.0260(7) 0.0507(9) 0.0435(9) -0.0275(8) -0.0050(6) -0.0082(6)
C6 0.0314(8) 0.0481(9) 0.0475(9) -0.0251(8) -0.0047(7) -0.0061(7)
C7 0.0394(9) 0.0493(10) 0.0524(10) -0.0264(8) 0.0005(7) -0.0143(7)
C8 0.0299(8) 0.0606(11) 0.0628(11) -0.0371(10) 0.0028(7) -0.0160(7)
C9 0.0270(8) 0.0580(11) 0.0698(12) -0.0369(10) -0.0067(8) -0.0050(7)
C10 0.0303(8) 0.0485(10) 0.0578(11) -0.0245(8) -0.0080(7) -0.0079(7)
C11 0.0256(7) 0.0399(8) 0.0407(8) -0.0198(7) -0.0094(6) -0.0028(6)
C12 0.0293(7) 0.0447(9) 0.0528(10) -0.0264(8) -0.0068(7) -0.0067(6)
C13 0.0368(8) 0.0542(10) 0.0610(11) -0.0366(9) -0.0079(8) -0.0101(7)
C14 0.0351(8) 0.0538(10) 0.0521(10) -0.0343(8) -0.0087(7) -0.0021(7)
C15 0.0273(7) 0.0462(9) 0.0415(8) -0.0233(7) -0.0059(6) -0.0049(6)
C16 0.0256(7) 0.0388(8) 0.0389(8) -0.0193(7) -0.0109(6) -0.0014(6)
O16 0.0270(5) 0.0549(7) 0.0395(6) -0.0259(5) -0.0033(4) -0.0130(5)
C17 0.0435(10) 0.0781(13) 0.0550(11) -0.0455(10) -0.0009(8) -0.0109(9)
O17 0.0473(7) 0.0858(10) 0.0658(8) -0.0570(8) 0.0052(6) -0.0206(7)
C18 0.0746(16) 0.147(3) 0.0906(18) -0.0937(19) 0.0176(13) -0.0400(16)
N18 0.0535(9) 0.0834(12) 0.0480(9) -0.0407(9) -0.0100(7) 0.0064(8)
C19 0.095(3) 0.113(3) 0.062(2) -0.047(2) -0.031(2) 0.026(2)
C20 0.178(5) 0.096(3) 0.049(2) -0.022(2) -0.009(3) 0.006(3)
C21 0.171(7) 0.120(4) 0.062(3) -0.035(3) 0.004(3) -0.011(4)
C22 0.092(3) 0.130(4) 0.067(3) -0.058(3) 0.007(3) 0.004(3)
C23 0.082(2) 0.096(3) 0.068(2) -0.053(2) -0.0020(18) 0.008(2)
C4P 0.0307(7) 0.0431(8) 0.0405(8) -0.0235(7) -0.0071(6) -0.0048(6)
C5P 0.0270(7) 0.0571(10) 0.0471(9) -0.0327(8) -0.0048(6) -0.0084(7)
C6P 0.0415(9) 0.0583(11) 0.0508(10) -0.0316(9) -0.0068(8) -0.0070(8)
C7P 0.0546(11) 0.0714(13) 0.0464(10) -0.0328(10) -0.0068(8) -0.0106(9)
C8P 0.0482(10) 0.0778(14) 0.0562(12) -0.0474(11) -0.0066(9) -0.0046(9)
C9P 0.0439(9) 0.0612(11) 0.0592(11) -0.0400(10) -0.0102(8) -0.0018(8)
C10P 0.0341(8) 0.0578(11) 0.0484(9) -0.0312(8) -0.0078(7) -0.0060(7)
C11P 0.0287(7) 0.0454(9) 0.0438(9) -0.0249(7) -0.0071(6) -0.0067(6)
C12P 0.0318(8) 0.0543(10) 0.0477(9) -0.0316(8) -0.0092(7) -0.0046(7)
C13P 0.0308(8) 0.0553(10) 0.0553(10) -0.0343(9) -0.0104(7) -0.0063(7)
C14P 0.0247(7) 0.0476(9) 0.0532(10) -0.0288(8) -0.0042(7) -0.0076(6)
C15P 0.0291(7) 0.0497(9) 0.0471(9) -0.0295(8) -0.0034(7) -0.0083(7)
C16P 0.0277(7) 0.0412(8) 0.0436(8) -0.0236(7) -0.0068(6) -0.0064(6)
O16P 0.0289(5) 0.0515(7) 0.0419(6) -0.0283(5) -0.0034(4) -0.0112(5)
C17P 0.0330(8) 0.0710(12) 0.0543(10) -0.0362(10) 0.0003(7) -0.0161(8)
O17P 0.0279(5) 0.0658(8) 0.0602(7) -0.0405(6) 0.0006(5) -0.0149(5)
C18P 0.0361(9) 0.0704(12) 0.0552(11) -0.0371(10) 0.0030(8) -0.0208(8)
N18P 0.0353(7) 0.0541(9) 0.0478(8) -0.0264(7) 0.0005(6) -0.0161(6)
C19P 0.0471(10) 0.0824(14) 0.0596(12) -0.0407(11) 0.0090(9) -0.0318(10)
C20P 0.0525(11) 0.0786(14) 0.0540(11) -0.0299(10) 0.0085(9) -0.0283(10)
C21P 0.0539(11) 0.0646(12) 0.0408(10) -0.0216(9) -0.0011(8) -0.0068(9)
C22P 0.0679(13) 0.0675(13) 0.0542(11) -0.0350(10) -0.0002(10) -0.0189(10)
C23P 0.0473(10) 0.0542(11) 0.0524(11) -0.0252(9) 0.0010(8) -0.0163(8)
C23B 0.056(4) 0.106(6) 0.047(3) -0.036(4) -0.018(3) 0.010(3)
C22B 0.046(3) 0.122(7) 0.056(4) -0.040(4) -0.009(3) 0.014(4)
C21B 0.090(8) 0.191(14) 0.055(5) -0.055(7) -0.017(5) 0.038(8)
C20B 0.089(6) 0.178(16) 0.054(6) -0.056(8) -0.031(5) 0.032(7)
C19B 0.071(4) 0.174(10) 0.058(4) -0.065(5) -0.035(3) 0.043(5)
N18B 0.0535(9) 0.0834(12) 0.0480(9) -0.0407(9) -0.0100(7) 0.0064(8)
_geom_special_details
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
Ni1 N1 1.8466(13) . ?
Ni1 N3 1.8530(12) . ?
Ni1 O16 1.8233(10) . ?
Ni1 O16P 1.8268(10) . ?
N1 C1 1.491(2) . ?
N1 C2P 1.504(5) . ?
N1 C4P 1.3065(19) . ?
C1ME H1MA 0.9800 . ?
C1ME H1MB 0.9800 . ?
C1ME H1MC 0.9800 . ?
C1ME C1 1.508(3) . ?
C1 H1 1.0000 . ?
C1 C2 1.509(3) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 N3 1.476(2) . ?
C1MP H1MD 0.9800 . ?
C1MP H1ME 0.9800 . ?
C1MP H1MF 0.9800 . ?
C1MP C1P 1.510(5) . ?
C1P H1P 1.0000 . ?
C1P C2P 1.501(5) . ?
C1P N3 1.520(5) . ?
C2P H2PA 0.9900 . ?
C2P H2PB 0.9900 . ?
N3 C4 1.3072(19) . ?
C4 C5 1.503(2) . ?
C4 C11 1.437(2) . ?
C5 C6 1.379(2) . ?
C5 C10 1.390(2) . ?
C6 H6 0.9500 . ?
C6 C7 1.386(2) . ?
C7 H7 0.9500 . ?
C7 C8 1.378(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.371(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.383(2) . ?
C10 H10 0.9500 . ?
C11 C12 1.413(2) . ?
C11 C16 1.418(2) . ?
C12 H12 0.9500 . ?
C12 C13 1.358(2) . ?
C13 H13 0.9500 . ?
C13 C14 1.403(2) . ?
C14 C15 1.368(2) . ?
C14 O17 1.3662(19) . ?
C15 H15 0.9500 . ?
C15 C16 1.409(2) . ?
C16 O16 1.3035(17) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 O17 1.436(2) . ?
C17 C18 1.506(2) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 H18C 0.9900 . ?
C18 H18D 0.9900 . ?
C18 N18 1.440(3) . ?
C18 N18B 1.440(3) . ?
N18 C19 1.392(4) . ?
N18 C23 1.468(3) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C20 1.492(6) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C21 1.476(8) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.483(8) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C23 1.534(7) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C4P C5P 1.499(2) . ?
C4P C11P 1.439(2) . ?
C5P C6P 1.386(3) . ?
C5P C10P 1.385(2) . ?
C6P H6P 0.9500 . ?
C6P C7P 1.386(2) . ?
C7P H7P 0.9500 . ?
C7P C8P 1.376(3) . ?
C8P H8P 0.9500 . ?
C8P C9P 1.374(3) . ?
C9P H9P 0.9500 . ?
C9P C10P 1.389(2) . ?
C10P H10P 0.9500 . ?
C11P C12P 1.418(2) . ?
C11P C16P 1.416(2) . ?
C12P H12P 0.9500 . ?
C12P C13P 1.364(2) . ?
C13P H13P 0.9500 . ?
C13P C14P 1.395(2) . ?
C14P C15P 1.379(2) . ?
C14P O17P 1.3641(18) . ?
C15P H15P 0.9500 . ?
C15P C16P 1.408(2) . ?
C16P O16P 1.3071(17) . ?
C17P H17C 0.9900 . ?
C17P H17D 0.9900 . ?
C17P O17P 1.429(2) . ?
C17P C18P 1.511(2) . ?
C18P H18E 0.9900 . ?
C18P H18F 0.9900 . ?
C18P N18P 1.460(2) . ?
N18P C19P 1.463(2) . ?
N18P C23P 1.456(2) . ?
C19P H19C 0.9900 . ?
C19P H19D 0.9900 . ?
C19P C20P 1.516(3) . ?
C20P H20C 0.9900 . ?
C20P H20D 0.9900 . ?
C20P C21P 1.498(3) . ?
C21P H21C 0.9900 . ?
C21P H21D 0.9900 . ?
C21P C22P 1.498(3) . ?
C22P H22C 0.9900 . ?
C22P H22D 0.9900 . ?
C22P C23P 1.515(2) . ?
C23P H23C 0.9900 . ?
C23P H23D 0.9900 . ?
C23B H23E 0.9900 . ?
C23B H23F 0.9900 . ?
C23B C22B 1.5264 . ?
C23B N18B 1.370(5) . ?
C22B H22E 0.9900 . ?
C22B H22F 0.9900 . ?
C22B C21B 1.4976 . ?
C21B H21E 0.9900 . ?
C21B H21F 0.9900 . ?
C21B C20B 1.4896 . ?
C20B H20E 0.9900 . ?
C20B H20F 0.9900 . ?
C20B C19B 1.5248 . ?
C19B H19E 0.9900 . ?
C19B H19F 0.9900 . ?
C19B N18B 1.546(5) . ?
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
N1 Ni1 N3 87.62(5) . . ?
O16 Ni1 N1 175.54(6) . . ?
O16 Ni1 N3 94.68(5) . . ?
O16 Ni1 O16P 83.87(4) . . ?
O16P Ni1 N1 93.93(5) . . ?
O16P Ni1 N3 177.94(5) . . ?
C1 N1 Ni1 109.52(12) . . ?
C2P N1 Ni1 113.5(5) . . ?
C4P N1 Ni1 128.39(11) . . ?
C4P N1 C1 121.50(15) . . ?
C4P N1 C2P 115.3(5) . . ?
H1MA C1ME H1MB 109.5 . . ?
H1MA C1ME H1MC 109.5 . . ?
H1MB C1ME H1MC 109.5 . . ?
C1 C1ME H1MA 109.5 . . ?
C1 C1ME H1MB 109.5 . . ?
C1 C1ME H1MC 109.5 . . ?
N1 C1 C1ME 110.59(19) . . ?
N1 C1 H1 109.6 . . ?
N1 C1 C2 104.77(18) . . ?
C1ME C1 H1 109.6 . . ?
C1ME C1 C2 112.7(2) . . ?
C2 C1 H1 109.6 . . ?
C1 C2 H2A 110.5 . . ?
C1 C2 H2B 110.5 . . ?
H2A C2 H2B 108.7 . . ?
N3 C2 C1 106.18(18) . . ?
N3 C2 H2A 110.5 . . ?
N3 C2 H2B 110.5 . . ?
H1MD C1MP H1ME 109.5 . . ?
H1MD C1MP H1MF 109.5 . . ?
H1ME C1MP H1MF 109.5 . . ?
C1P C1MP H1MD 109.5 . . ?
C1P C1MP H1ME 109.5 . . ?
C1P C1MP H1MF 109.5 . . ?
C1MP C1P H1P 107.3 . . ?
C1MP C1P N3 122.1(8) . . ?
C2P C1P C1MP 105.4(12) . . ?
C2P C1P H1P 107.3 . . ?
C2P C1P N3 106.8(8) . . ?
N3 C1P H1P 107.3 . . ?
N1 C2P H2PA 111.5 . . ?
N1 C2P H2PB 111.5 . . ?
C1P C2P N1 101.5(8) . . ?
C1P C2P H2PA 111.5 . . ?
C1P C2P H2PB 111.5 . . ?
H2PA C2P H2PB 109.3 . . ?
C2 N3 Ni1 111.73(12) . . ?
C1P N3 Ni1 106.7(5) . . ?
C4 N3 Ni1 128.27(11) . . ?
C4 N3 C2 119.55(14) . . ?
C4 N3 C1P 122.0(5) . . ?
N3 C4 C5 119.29(13) . . ?
N3 C4 C11 122.39(13) . . ?
C11 C4 C5 118.29(13) . . ?
C6 C5 C4 121.13(14) . . ?
C6 C5 C10 119.80(14) . . ?
C10 C5 C4 119.07(15) . . ?
C5 C6 H6 120.3 . . ?
C5 C6 C7 119.34(16) . . ?
C7 C6 H6 120.3 . . ?
C6 C7 H7 119.6 . . ?
C8 C7 C6 120.79(17) . . ?
C8 C7 H7 119.6 . . ?
C7 C8 H8 120.1 . . ?
C9 C8 C7 119.86(15) . . ?
C9 C8 H8 120.1 . . ?
C8 C9 H9 120.0 . . ?
C8 C9 C10 120.06(16) . . ?
C10 C9 H9 120.0 . . ?
C5 C10 H10 119.9 . . ?
C9 C10 C5 120.15(17) . . ?
C9 C10 H10 119.9 . . ?
C12 C11 C4 120.32(14) . . ?
C12 C11 C16 117.56(14) . . ?
C16 C11 C4 122.10(13) . . ?
C11 C12 H12 118.6 . . ?
C13 C12 C11 122.72(15) . . ?
C13 C12 H12 118.6 . . ?
C12 C13 H13 120.5 . . ?
C12 C13 C14 119.09(15) . . ?
C14 C13 H13 120.5 . . ?
C15 C14 C13 120.50(15) . . ?
O17 C14 C13 115.55(14) . . ?
O17 C14 C15 123.93(15) . . ?
C14 C15 H15 119.5 . . ?
C14 C15 C16 120.95(14) . . ?
C16 C15 H15 119.5 . . ?
C15 C16 C11 119.16(13) . . ?
O16 C16 C11 124.48(13) . . ?
O16 C16 C15 116.36(13) . . ?
C16 O16 Ni1 127.78(10) . . ?
H17A C17 H17B 108.5 . . ?
O17 C17 H17A 110.3 . . ?
O17 C17 H17B 110.3 . . ?
O17 C17 C18 107.21(15) . . ?
C18 C17 H17A 110.3 . . ?
C18 C17 H17B 110.3 . . ?
C14 O17 C17 117.49(13) . . ?
C17 C18 H18A 109.4 . . ?
C17 C18 H18B 109.4 . . ?
C17 C18 H18C 109.4 . . ?
C17 C18 H18D 109.4 . . ?
H18A C18 H18B 108.0 . . ?
H18C C18 H18D 108.0 . . ?
N18 C18 C17 110.99(18) . . ?
N18 C18 H18A 109.4 . . ?
N18 C18 H18B 109.4 . . ?
N18B C18 C17 110.99(18) . . ?
N18B C18 H18C 109.4 . . ?
N18B C18 H18D 109.4 . . ?
C18 N18 C23 113.6(2) . . ?
C19 N18 C18 107.8(3) . . ?
C19 N18 C23 111.5(2) . . ?
N18 C19 H19A 109.1 . . ?
N18 C19 H19B 109.1 . . ?
N18 C19 C20 112.4(3) . . ?
H19A C19 H19B 107.9 . . ?
C20 C19 H19A 109.1 . . ?
C20 C19 H19B 109.1 . . ?
C19 C20 H20A 109.4 . . ?
C19 C20 H20B 109.4 . . ?
H20A C20 H20B 108.0 . . ?
C21 C20 C19 111.2(5) . . ?
C21 C20 H20A 109.4 . . ?
C21 C20 H20B 109.4 . . ?
C20 C21 H21A 109.6 . . ?
C20 C21 H21B 109.6 . . ?
C20 C21 C22 110.3(5) . . ?
H21A C21 H21B 108.1 . . ?
C22 C21 H21A 109.6 . . ?
C22 C21 H21B 109.6 . . ?
C21 C22 H22A 109.6 . . ?
C21 C22 H22B 109.6 . . ?
C21 C22 C23 110.5(5) . . ?
H22A C22 H22B 108.1 . . ?
C23 C22 H22A 109.6 . . ?
C23 C22 H22B 109.6 . . ?
N18 C23 C22 109.7(4) . . ?
N18 C23 H23A 109.7 . . ?
N18 C23 H23B 109.7 . . ?
C22 C23 H23A 109.7 . . ?
C22 C23 H23B 109.7 . . ?
H23A C23 H23B 108.2 . . ?
N1 C4P C5P 119.75(13) . . ?
N1 C4P C11P 122.29(14) . . ?
C11P C4P C5P 117.92(13) . . ?
C6P C5P C4P 120.75(15) . . ?
C10P C5P C4P 119.39(15) . . ?
C10P C5P C6P 119.86(15) . . ?
C5P C6P H6P 120.2 . . ?
C5P C6P C7P 119.53(18) . . ?
C7P C6P H6P 120.2 . . ?
C6P C7P H7P 119.8 . . ?
C8P C7P C6P 120.35(19) . . ?
C8P C7P H7P 119.8 . . ?
C7P C8P H8P 119.8 . . ?
C9P C8P C7P 120.43(17) . . ?
C9P C8P H8P 119.8 . . ?
C8P C9P H9P 120.2 . . ?
C8P C9P C10P 119.69(18) . . ?
C10P C9P H9P 120.2 . . ?
C5P C10P C9P 120.12(17) . . ?
C5P C10P H10P 119.9 . . ?
C9P C10P H10P 119.9 . . ?
C12P C11P C4P 120.77(14) . . ?
C16P C11P C4P 121.32(13) . . ?
C16P C11P C12P 117.86(14) . . ?
C11P C12P H12P 118.9 . . ?
C13P C12P C11P 122.29(15) . . ?
C13P C12P H12P 118.9 . . ?
C12P C13P H13P 120.5 . . ?
C12P C13P C14P 119.10(14) . . ?
C14P C13P H13P 120.5 . . ?
C15P C14P C13P 120.92(14) . . ?
O17P C14P C13P 115.49(13) . . ?
O17P C14P C15P 123.59(14) . . ?
C14P C15P H15P 119.8 . . ?
C14P C15P C16P 120.47(15) . . ?
C16P C15P H15P 119.8 . . ?
C15P C16P C11P 119.28(13) . . ?
O16P C16P C11P 124.41(13) . . ?
O16P C16P C15P 116.30(14) . . ?
C16P O16P Ni1 126.87(10) . . ?
H17C C17P H17D 108.6 . . ?
O17P C17P H17C 110.4 . . ?
O17P C17P H17D 110.4 . . ?
O17P C17P C18P 106.48(13) . . ?
C18P C17P H17C 110.4 . . ?
C18P C17P H17D 110.4 . . ?
C14P O17P C17P 116.53(12) . . ?
C17P C18P H18E 109.4 . . ?
C17P C18P H18F 109.4 . . ?
H18E C18P H18F 108.0 . . ?
N18P C18P C17P 111.36(14) . . ?
N18P C18P H18E 109.4 . . ?
N18P C18P H18F 109.4 . . ?
C18P N18P C19P 108.60(13) . . ?
C23P N18P C18P 111.27(14) . . ?
C23P N18P C19P 109.26(14) . . ?
N18P C19P H19C 109.5 . . ?
N18P C19P H19D 109.5 . . ?
N18P C19P C20P 110.59(16) . . ?
H19C C19P H19D 108.1 . . ?
C20P C19P H19C 109.5 . . ?
C20P C19P H19D 109.5 . . ?
C19P C20P H20C 109.6 . . ?
C19P C20P H20D 109.6 . . ?
H20C C20P H20D 108.1 . . ?
C21P C20P C19P 110.42(17) . . ?
C21P C20P H20C 109.6 . . ?
C21P C20P H20D 109.6 . . ?
C20P C21P H21C 109.7 . . ?
C20P C21P H21D 109.7 . . ?
C20P C21P C22P 109.71(16) . . ?
H21C C21P H21D 108.2 . . ?
C22P C21P H21C 109.7 . . ?
C22P C21P H21D 109.7 . . ?
C21P C22P H22C 109.4 . . ?
C21P C22P H22D 109.4 . . ?
C21P C22P C23P 111.04(16) . . ?
H22C C22P H22D 108.0 . . ?
C23P C22P H22C 109.4 . . ?
C23P C22P H22D 109.4 . . ?
N18P C23P C22P 111.35(15) . . ?
N18P C23P H23C 109.4 . . ?
N18P C23P H23D 109.4 . . ?
C22P C23P H23C 109.4 . . ?
C22P C23P H23D 109.4 . . ?
H23C C23P H23D 108.0 . . ?
H23E C23B H23F 107.7 . . ?
C22B C23B H23E 108.9 . . ?
C22B C23B H23F 108.9 . . ?
N18B C23B H23E 108.9 . . ?
N18B C23B H23F 108.9 . . ?
N18B C23B C22B 113.3(3) . . ?
C23B C22B H22E 109.6 . . ?
C23B C22B H22F 109.6 . . ?
H22E C22B H22F 108.1 . . ?
C21B C22B C23B 110.3 . . ?
C21B C22B H22E 109.6 . . ?
C21B C22B H22F 109.6 . . ?
C22B C21B H21E 109.7 . . ?
C22B C21B H21F 109.7 . . ?
H21E C21B H21F 108.2 . . ?
C20B C21B C22B 109.9 . . ?
C20B C21B H21E 109.7 . . ?
C20B C21B H21F 109.7 . . ?
C21B C20B H20E 109.3 . . ?
C21B C20B H20F 109.3 . . ?
C21B C20B C19B 111.5 . . ?
H20E C20B H20F 108.0 . . ?
C19B C20B H20E 109.3 . . ?
C19B C20B H20F 109.3 . . ?
C20B C19B H19E 109.4 . . ?
C20B C19B H19F 109.4 . . ?
C20B C19B N18B 111.3(2) . . ?
H19E C19B H19F 108.0 . . ?
N18B C19B H19E 109.4 . . ?
N18B C19B H19F 109.4 . . ?
C18 N18B C19B 115.5(3) . . ?
C23B N18B C18 104.1(3) . . ?
C23B N18B C19B 109.5(3) . . ?
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
Ni1 N1 C1 C1ME 79.01(19) . . . . ?
Ni1 N1 C1 C2 -42.6(2) . . . . ?
Ni1 N1 C2P C1P 34.2(12) . . . . ?
Ni1 N1 C4P C5P -177.16(12) . . . . ?
Ni1 N1 C4P C11P 0.4(2) . . . . ?
Ni1 N3 C4 C5 -178.96(11) . . . . ?
Ni1 N3 C4 C11 3.0(2) . . . . ?
N1 Ni1 N3 C2 6.19(14) . . . . ?
N1 Ni1 N3 C1P -21.4(4) . . . . ?
N1 Ni1 N3 C4 178.31(15) . . . . ?
N1 Ni1 O16P C16P -17.64(14) . . . . ?
N1 C1 C2 N3 46.3(3) . . . . ?
N1 C4P C5P C6P -80.5(2) . . . . ?
N1 C4P C5P C10P 99.59(19) . . . . ?
N1 C4P C11P C12P 172.00(16) . . . . ?
N1 C4P C11P C16P -10.6(3) . . . . ?
C1ME C1 C2 N3 -73.9(2) . . . . ?
C1 N1 C4P C5P -6.9(3) . . . . ?
C1 N1 C4P C11P 170.66(18) . . . . ?
C1 C2 N3 Ni1 -31.4(2) . . . . ?
C1 C2 N3 C4 155.72(18) . . . . ?
C2 N3 C4 C5 -7.4(2) . . . . ?
C2 N3 C4 C11 174.58(17) . . . . ?
C1MP C1P C2P N1 81.0(11) . . . . ?
C1MP C1P N3 Ni1 -74.4(11) . . . . ?
C1MP C1P N3 C4 87.4(11) . . . . ?
C1P N3 C4 C5 23.4(5) . . . . ?
C1P N3 C4 C11 -154.6(5) . . . . ?
C2P N1 C4P C5P 23.4(8) . . . . ?
C2P N1 C4P C11P -159.0(8) . . . . ?
C2P C1P N3 Ni1 46.6(9) . . . . ?
C2P C1P N3 C4 -151.6(7) . . . . ?
N3 Ni1 N1 C1 21.32(14) . . . . ?
N3 Ni1 N1 C2P -7.8(7) . . . . ?
N3 Ni1 N1 C4P -167.53(16) . . . . ?
N3 Ni1 O16 C16 4.64(14) . . . . ?
N3 C1P C2P N1 -50.2(13) . . . . ?
N3 C4 C5 C6 98.69(19) . . . . ?
N3 C4 C5 C10 -81.1(2) . . . . ?
N3 C4 C11 C12 -179.64(15) . . . . ?
N3 C4 C11 C16 2.2(2) . . . . ?
C4 C5 C6 C7 -179.26(14) . . . . ?
C4 C5 C10 C9 179.92(15) . . . . ?
C4 C11 C12 C13 -177.27(16) . . . . ?
C4 C11 C16 C15 176.67(14) . . . . ?
C4 C11 C16 O16 -3.1(2) . . . . ?
C5 C4 C11 C12 2.3(2) . . . . ?
C5 C4 C11 C16 -175.86(14) . . . . ?
C5 C6 C7 C8 -1.1(2) . . . . ?
C6 C5 C10 C9 0.1(2) . . . . ?
C6 C7 C8 C9 1.1(3) . . . . ?
C7 C8 C9 C10 -0.4(3) . . . . ?
C8 C9 C10 C5 -0.2(3) . . . . ?
C10 C5 C6 C7 0.6(2) . . . . ?
C11 C4 C5 C6 -83.19(19) . . . . ?
C11 C4 C5 C10 96.99(18) . . . . ?
C11 C12 C13 C14 0.6(3) . . . . ?
C11 C16 O16 Ni1 -1.3(2) . . . . ?
C12 C11 C16 C15 -1.5(2) . . . . ?
C12 C11 C16 O16 178.68(15) . . . . ?
C12 C13 C14 C15 -1.6(3) . . . . ?
C12 C13 C14 O17 179.61(16) . . . . ?
C13 C14 C15 C16 1.0(3) . . . . ?
C13 C14 O17 C17 178.70(17) . . . . ?
C14 C15 C16 C11 0.6(2) . . . . ?
C14 C15 C16 O16 -179.63(15) . . . . ?
C15 C14 O17 C17 0.0(3) . . . . ?
C15 C16 O16 Ni1 178.90(10) . . . . ?
C16 C11 C12 C13 1.0(2) . . . . ?
O16 Ni1 N3 C2 -177.64(14) . . . . ?
O16 Ni1 N3 C1P 154.8(4) . . . . ?
O16 Ni1 N3 C4 -5.52(15) . . . . ?
O16 Ni1 O16P C16P 166.26(13) . . . . ?
C17 C18 N18 C19 88.5(3) . . . . ?
C17 C18 N18 C23 -147.4(3) . . . . ?
C17 C18 N18B C23B -94.3(4) . . . . ?
C17 C18 N18B C19B 145.6(4) . . . . ?
O17 C14 C15 C16 179.70(15) . . . . ?
O17 C17 C18 N18 -174.2(2) . . . . ?
O17 C17 C18 N18B -174.2(2) . . . . ?
C18 C17 O17 C14 -179.1(2) . . . . ?
C18 N18 C19 C20 -175.9(3) . . . . ?
C18 N18 C23 C22 -179.8(3) . . . . ?
N18 C19 C20 C21 -57.0(6) . . . . ?
C19 N18 C23 C22 -57.7(4) . . . . ?
C19 C20 C21 C22 54.1(8) . . . . ?
C20 C21 C22 C23 -54.2(8) . . . . ?
C21 C22 C23 N18 55.4(6) . . . . ?
C23 N18 C19 C20 58.8(4) . . . . ?
C4P N1 C1 C1ME -92.9(2) . . . . ?
C4P N1 C1 C2 145.48(19) . . . . ?
C4P N1 C2P C1P -163.2(7) . . . . ?
C4P C5P C6P C7P 178.98(15) . . . . ?
C4P C5P C10P C9P -178.32(14) . . . . ?
C4P C11P C12P C13P 176.91(16) . . . . ?
C4P C11P C16P C15P -174.81(15) . . . . ?
C4P C11P C16P O16P 3.9(3) . . . . ?
C5P C4P C11P C12P -10.4(2) . . . . ?
C5P C4P C11P C16P 167.01(15) . . . . ?
C5P C6P C7P C8P -0.4(3) . . . . ?
C6P C5P C10P C9P 1.7(2) . . . . ?
C6P C7P C8P C9P 1.1(3) . . . . ?
C7P C8P C9P C10P -0.5(3) . . . . ?
C8P C9P C10P C5P -1.0(3) . . . . ?
C10P C5P C6P C7P -1.1(2) . . . . ?
C11P C4P C5P C6P 101.84(18) . . . . ?
C11P C4P C5P C10P -78.1(2) . . . . ?
C11P C12P C13P C14P -1.8(3) . . . . ?
C11P C16P O16P Ni1 13.0(2) . . . . ?
C12P C11P C16P C15P 2.6(2) . . . . ?
C12P C11P C16P O16P -178.70(15) . . . . ?
C12P C13P C14P C15P 2.0(3) . . . . ?
C12P C13P C14P O17P -178.27(16) . . . . ?
C13P C14P C15P C16P 0.1(3) . . . . ?
C13P C14P O17P C17P -176.60(16) . . . . ?
C14P C15P C16P C11P -2.4(3) . . . . ?
C14P C15P C16P O16P 178.77(15) . . . . ?
C15P C14P O17P C17P 3.1(2) . . . . ?
C15P C16P O16P Ni1 -168.33(11) . . . . ?
C16P C11P C12P C13P -0.5(3) . . . . ?
O16P Ni1 N1 C1 -160.05(14) . . . . ?
O16P Ni1 N1 C2P 170.9(7) . . . . ?
O16P Ni1 N1 C4P 11.11(16) . . . . ?
O16P Ni1 O16 C16 -173.89(13) . . . . ?
C17P C18P N18P C19P -174.43(17) . . . . ?
C17P C18P N18P C23P 65.3(2) . . . . ?
O17P C14P C15P C16P -179.60(15) . . . . ?
O17P C17P C18P N18P 167.95(15) . . . . ?
C18P C17P O17P C14P 174.51(15) . . . . ?
C18P N18P C19P C20P 177.77(18) . . . . ?
C18P N18P C23P C22P 179.48(16) . . . . ?
N18P C19P C20P C21P 59.2(2) . . . . ?
C19P N18P C23P C22P 59.6(2) . . . . ?
C19P C20P C21P C22P -55.1(2) . . . . ?
C20P C21P C22P C23P 54.0(2) . . . . ?
C21P C22P C23P N18P -57.0(2) . . . . ?
C23P N18P C19P C20P -60.7(2) . . . . ?
C23B C22B C21B C20B -55.1 . . . . ?
C22B C23B N18B C18 177.0(4) . . . . ?
C22B C23B N18B C19B -58.9(6) . . . . ?
C22B C21B C20B C19B 53.7 . . . . ?
C21B C20B C19B N18B -53.1(3) . . . . ?
C20B C19B N18B C18 172.5(4) . . . . ?
C20B C19B N18B C23B 55.4(7) . . . . ?
N18B C23B C22B C21B 60.7(3) . . . . ?
_smtbx_masks_special_details ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.000 444.1 113.1 '2 hexane'
_shelx_res_file
;
TITL exp_118_tsb18 in P-1
exp_118_tsb18.res
created by SHELXL-2017/1 at 14:07:58 on 11-Jun-2019
REM P-1 (#2 in standard setting)
CELL 0.71073 11.834801 12.990836 16.142681 67.3813 74.2421 79.8434
ZERR 2 0.000189 0.000235 0.000301 0.0017 0.0015 0.0015
LATT 1
SFAC C H N Ni O
UNIT 86 100 8 2 8
DFIX 1.5 0.005 N1 C2P C2P C1P C1P N3 C1P C1MP
RIGU N18 > C23
RIGU C23B > N18B
EADP N18B N18
EXYZ N18B N18
L.S. 10
PLAN 15
SIZE 0.19 0.26 0.41
TEMP -123.15(10)
BOND $H
CONF
LIST 6
ABIN
fmap 2
acta 56
OMIT 1 0 0
OMIT 0 1 1
OMIT -1 2 0
OMIT 1 0 1
REM
REM
REM
WGHT 0.054200 0.462000
FVAR 0.94475 0.85177 0.67877
NI1 4 0.503728 0.286173 0.512151 11.00000 0.02325 0.04384 =
0.03702 -0.02272 -0.00477 -0.00703
N1 3 0.540236 0.234750 0.415338 11.00000 0.02491 0.04997 =
0.04360 -0.02652 -0.00372 -0.00712
PART 1
C1ME 1 0.732457 0.131541 0.436084 21.00000 0.03203 0.05057 =
0.06227 -0.03187 -0.01083 -0.00070
AFIX 137
H1MA 2 0.711915 0.130440 0.499445 21.00000 -1.50000
H1MB 2 0.817773 0.134567 0.412263 21.00000 -1.50000
H1MC 2 0.708342 0.063678 0.435135 21.00000 -1.50000
AFIX 0
C1 1 0.669900 0.232991 0.376706 21.00000 0.02405 0.05533 =
0.04708 -0.03258 -0.00366 -0.00533
AFIX 13
H1 2 0.687103 0.231919 0.312858 21.00000 -1.20000
AFIX 0
C2 1 0.704094 0.341328 0.373328 21.00000 0.02914 0.05346 =
0.03225 -0.01911 -0.00212 -0.01119
AFIX 23
H2A 2 0.790656 0.339661 0.363050 21.00000 -1.20000
H2B 2 0.677405 0.405260 0.322858 21.00000 -1.20000
AFIX 0
PART 0
PART 2
C1MP 1 0.780195 0.173783 0.441319 -21.00000 0.03320 0.05618 =
0.06003 -0.03239 -0.01564 0.00252
AFIX 137
H1MD 2 0.719779 0.123594 0.483750 -21.00000 -1.50000
H1ME 2 0.837422 0.175686 0.474545 -21.00000 -1.50000
H1MF 2 0.820554 0.146569 0.391119 -21.00000 -1.50000
AFIX 0
C1P 1 0.722912 0.290134 0.402088 -21.00000 0.03322 0.06345 =
0.01247 -0.00118 -0.00333 -0.02490
AFIX 13
H1P 2 0.786967 0.339052 0.359757 -21.00000 -1.20000
AFIX 0
C2P 1 0.648208 0.281008 0.343856 -21.00000 0.01939 0.06962 =
0.06752 -0.04295 0.00743 -0.00209
AFIX 23
H2PA 2 0.687261 0.229349 0.310834 -21.00000 -1.20000
H2PB 2 0.629095 0.355009 0.298732 -21.00000 -1.20000
AFIX 0
PART 0
N3 3 0.645599 0.351671 0.463306 11.00000 0.02591 0.05070 =
0.03757 -0.02321 -0.00465 -0.00764
C4 1 0.689350 0.412506 0.493529 11.00000 0.02509 0.04018 =
0.03964 -0.01747 -0.00785 -0.00454
C5 1 0.806210 0.459243 0.441701 11.00000 0.02597 0.05067 =
0.04350 -0.02755 -0.00503 -0.00825
C6 1 0.812826 0.568214 0.380851 11.00000 0.03145 0.04814 =
0.04747 -0.02507 -0.00471 -0.00607
AFIX 43
H6 2 0.743029 0.615708 0.371418 11.00000 -1.20000
AFIX 0
C7 1 0.922313 0.607720 0.333612 11.00000 0.03941 0.04926 =
0.05237 -0.02644 0.00047 -0.01430
AFIX 43
H7 2 0.927230 0.682292 0.290805 11.00000 -1.20000
AFIX 0
C8 1 1.024157 0.540110 0.347996 11.00000 0.02985 0.06058 =
0.06278 -0.03708 0.00283 -0.01603
AFIX 43
H8 2 1.098751 0.568467 0.316003 11.00000 -1.20000
AFIX 0
C9 1 1.017577 0.431881 0.408555 11.00000 0.02698 0.05800 =
0.06984 -0.03689 -0.00674 -0.00501
AFIX 43
H9 2 1.087676 0.385024 0.418268 11.00000 -1.20000
AFIX 0
C10 1 0.909006 0.390839 0.455520 11.00000 0.03033 0.04853 =
0.05782 -0.02455 -0.00799 -0.00787
AFIX 43
H10 2 0.904635 0.315730 0.497326 11.00000 -1.20000
AFIX 0
C11 1 0.631440 0.433889 0.576622 11.00000 0.02555 0.03986 =
0.04074 -0.01983 -0.00938 -0.00278
C12 1 0.681899 0.500743 0.606255 11.00000 0.02934 0.04473 =
0.05282 -0.02638 -0.00676 -0.00675
AFIX 43
H12 2 0.752675 0.533678 0.568810 11.00000 -1.20000
AFIX 0
C13 1 0.633395 0.519848 0.686038 11.00000 0.03682 0.05420 =
0.06102 -0.03660 -0.00788 -0.01011
AFIX 43
H13 2 0.669330 0.565842 0.703544 11.00000 -1.20000
AFIX 0
C14 1 0.529472 0.470722 0.742268 11.00000 0.03513 0.05376 =
0.05210 -0.03432 -0.00869 -0.00212
C15 1 0.476044 0.406709 0.716026 11.00000 0.02735 0.04622 =
0.04154 -0.02329 -0.00586 -0.00490
AFIX 43
H15 2 0.405017 0.375016 0.754348 11.00000 -1.20000
AFIX 0
C16 1 0.524867 0.387132 0.632984 11.00000 0.02558 0.03884 =
0.03894 -0.01929 -0.01090 -0.00143
O16 5 0.467134 0.325638 0.613779 11.00000 0.02698 0.05487 =
0.03951 -0.02591 -0.00327 -0.01298
C17 1 0.378991 0.446782 0.880314 11.00000 0.04353 0.07813 =
0.05504 -0.04555 -0.00089 -0.01086
AFIX 23
H17A 2 0.389026 0.364068 0.901472 11.00000 -1.20000
H17B 2 0.314783 0.473182 0.846614 11.00000 -1.20000
AFIX 0
O17 5 0.486630 0.493376 0.821557 11.00000 0.04726 0.08577 =
0.06581 -0.05696 0.00522 -0.02057
C18 1 0.349859 0.484953 0.961287 11.00000 0.07464 0.14718 =
0.09057 -0.09371 0.01761 -0.04004
PART 1
AFIX 23
H18A 2 0.418466 0.465770 0.989984 31.00000 -1.20000
H18B 2 0.333171 0.567263 0.939785 31.00000 -1.20000
AFIX 23
PART 0
PART 2
H18C 2 0.418466 0.465770 0.989984 -31.00000 -1.20000
H18D 2 0.333171 0.567263 0.939785 -31.00000 -1.20000
AFIX 0
PART 0
PART 1
N18 3 0.249165 0.432922 1.028654 31.00000 0.05349 0.08336 =
0.04796 -0.04074 -0.00996 0.00642
C19 1 0.289763 0.332180 1.088696 31.00000 0.09499 0.11306 =
0.06203 -0.04687 -0.03129 0.02643
AFIX 23
H19A 2 0.340685 0.347748 1.121375 31.00000 -1.20000
H19B 2 0.338260 0.286644 1.052719 31.00000 -1.20000
AFIX 0
C20 1 0.191684 0.266905 1.157731 31.00000 0.17795 0.09598 =
0.04949 -0.02176 -0.00924 0.00619
AFIX 23
H20A 2 0.144752 0.245207 1.125641 31.00000 -1.20000
H20B 2 0.224818 0.197595 1.200127 31.00000 -1.20000
AFIX 0
C21 1 0.114459 0.332763 1.211237 31.00000 0.17123 0.11961 =
0.06200 -0.03532 0.00415 -0.01105
AFIX 23
H21A 2 0.158452 0.345875 1.249936 31.00000 -1.20000
H21B 2 0.046260 0.290404 1.252430 31.00000 -1.20000
AFIX 0
C22 1 0.072145 0.441574 1.148548 31.00000 0.09159 0.12954 =
0.06692 -0.05752 0.00697 0.00403
AFIX 23
H22A 2 0.026359 0.487687 1.184903 31.00000 -1.20000
H22B 2 0.019541 0.428703 1.115733 31.00000 -1.20000
AFIX 0
C23 1 0.176392 0.504114 1.078381 31.00000 0.08229 0.09597 =
0.06785 -0.05313 -0.00201 0.00839
AFIX 23
H23A 2 0.146893 0.574002 1.034208 31.00000 -1.20000
H23B 2 0.224473 0.524285 1.110560 31.00000 -1.20000
AFIX 0
PART 0
C4P 1 0.471579 0.191086 0.388699 11.00000 0.03068 0.04309 =
0.04051 -0.02351 -0.00715 -0.00476
C5P 1 0.520882 0.149537 0.310271 11.00000 0.02696 0.05709 =
0.04709 -0.03267 -0.00479 -0.00838
C6P 1 0.536835 0.223203 0.219866 11.00000 0.04146 0.05832 =
0.05081 -0.03156 -0.00685 -0.00701
AFIX 43
H6P 2 0.515367 0.300897 0.206749 11.00000 -1.20000
AFIX 0
C7P 1 0.584342 0.182695 0.148718 11.00000 0.05464 0.07141 =
0.04635 -0.03276 -0.00677 -0.01059
AFIX 43
H7P 2 0.595028 0.232816 0.086640 11.00000 -1.20000
AFIX 0
C8P 1 0.616108 0.070250 0.167541 11.00000 0.04823 0.07776 =
0.05619 -0.04739 -0.00658 -0.00463
AFIX 43
H8P 2 0.649902 0.043407 0.118385 11.00000 -1.20000
AFIX 0
C9P 1 0.599263 -0.003416 0.256949 11.00000 0.04392 0.06122 =
0.05919 -0.03999 -0.01021 -0.00184
AFIX 43
H9P 2 0.620773 -0.081036 0.269619 11.00000 -1.20000
AFIX 0
C10P 1 0.550622 0.036134 0.328755 11.00000 0.03411 0.05775 =
0.04842 -0.03124 -0.00780 -0.00603
AFIX 43
H10P 2 0.537732 -0.014679 0.390640 11.00000 -1.20000
AFIX 0
C11P 1 0.349630 0.177127 0.434345 11.00000 0.02866 0.04542 =
0.04380 -0.02493 -0.00705 -0.00666
C12P 1 0.273963 0.142702 0.396908 11.00000 0.03180 0.05427 =
0.04774 -0.03164 -0.00918 -0.00458
AFIX 43
H12P 2 0.304102 0.132529 0.339466 11.00000 -1.20000
AFIX 0
C13P 1 0.159397 0.123677 0.440493 11.00000 0.03077 0.05533 =
0.05530 -0.03426 -0.01039 -0.00632
AFIX 43
H13P 2 0.110113 0.102681 0.412952 11.00000 -1.20000
AFIX 0
C14P 1 0.115580 0.135477 0.526085 11.00000 0.02469 0.04757 =
0.05321 -0.02885 -0.00423 -0.00758
C15P 1 0.185309 0.169219 0.565389 11.00000 0.02911 0.04975 =
0.04706 -0.02950 -0.00338 -0.00833
AFIX 43
H15P 2 0.154037 0.176670 0.623766 11.00000 -1.20000
AFIX 0
C16P 1 0.302512 0.192705 0.519623 11.00000 0.02769 0.04121 =
0.04358 -0.02363 -0.00684 -0.00645
O16P 5 0.361389 0.226126 0.561173 11.00000 0.02890 0.05154 =
0.04191 -0.02833 -0.00338 -0.01118
C17P 1 -0.047673 0.129529 0.651516 11.00000 0.03301 0.07099 =
0.05427 -0.03618 0.00031 -0.01607
AFIX 23
H17C 2 -0.038675 0.206965 0.644540 11.00000 -1.20000
H17D 2 -0.007421 0.076939 0.699877 11.00000 -1.20000
AFIX 0
O17P 5 0.001258 0.112008 0.566250 11.00000 0.02790 0.06576 =
0.06019 -0.04046 0.00055 -0.01486
C18P 1 -0.176519 0.109144 0.676841 11.00000 0.03610 0.07038 =
0.05518 -0.03715 0.00297 -0.02076
AFIX 23
H18E 2 -0.218496 0.171070 0.634596 11.00000 -1.20000
H18F 2 -0.184553 0.038816 0.669358 11.00000 -1.20000
AFIX 0
N18P 3 -0.230293 0.101328 0.771661 11.00000 0.03529 0.05414 =
0.04784 -0.02644 0.00053 -0.01611
C19P 1 -0.351120 0.070622 0.794668 11.00000 0.04713 0.08245 =
0.05964 -0.04068 0.00905 -0.03180
AFIX 23
H19C 2 -0.350473 -0.000386 0.785173 11.00000 -1.20000
H19D 2 -0.396926 0.129393 0.753366 11.00000 -1.20000
AFIX 0
C20P 1 -0.409279 0.056972 0.893965 11.00000 0.05254 0.07864 =
0.05400 -0.02987 0.00847 -0.02830
AFIX 23
H20C 2 -0.490844 0.036217 0.908403 11.00000 -1.20000
H20D 2 -0.365410 -0.003949 0.935419 11.00000 -1.20000
AFIX 0
C21P 1 -0.411282 0.163603 0.909842 11.00000 0.05387 0.06465 =
0.04084 -0.02158 -0.00109 -0.00676
AFIX 23
H21C 2 -0.443899 0.152109 0.975811 11.00000 -1.20000
H21D 2 -0.462446 0.222599 0.873604 11.00000 -1.20000
AFIX 0
C22P 1 -0.288839 0.199678 0.881557 11.00000 0.06787 0.06753 =
0.05423 -0.03504 -0.00017 -0.01889
AFIX 23
H22C 2 -0.240753 0.145352 0.923481 11.00000 -1.20000
H22D 2 -0.291433 0.273575 0.886783 11.00000 -1.20000
AFIX 0
C23P 1 -0.232062 0.207311 0.783409 11.00000 0.04733 0.05420 =
0.05240 -0.02523 0.00102 -0.01634
AFIX 23
H23C 2 -0.276295 0.266363 0.741010 11.00000 -1.20000
H23D 2 -0.150409 0.228576 0.767282 11.00000 -1.20000
AFIX 6
PART 2
C23B 1 0.155900 0.508899 1.006756 -31.00000 0.05609 0.10557 =
0.04666 -0.03556 -0.01752 0.01011
AFIX 23
H23E 2 0.155262 0.525814 0.941615 -31.00000 -1.20000
H23F 2 0.166874 0.579253 1.012867 -31.00000 -1.20000
AFIX 5
C22B 1 0.037120 0.468063 1.067242 -31.00000 0.04608 0.12192 =
0.05569 -0.03959 -0.00864 0.01373
AFIX 23
H22E 2 -0.026767 0.525426 1.047234 -31.00000 -1.20000
H22F 2 0.024331 0.398713 1.060422 -31.00000 -1.20000
AFIX 5
C21B 1 0.033502 0.445650 1.166093 -31.00000 0.09009 0.19118 =
0.05521 -0.05536 -0.01737 0.03761
AFIX 23
H21E 2 0.037262 0.516602 1.174262 -31.00000 -1.20000
H21F 2 -0.041381 0.413793 1.205250 -31.00000 -1.20000
AFIX 5
C20B 1 0.134734 0.365733 1.194665 -31.00000 0.08854 0.17846 =
0.05447 -0.05589 -0.03067 0.03210
AFIX 23
H20E 2 0.124509 0.291648 1.194811 -31.00000 -1.20000
H20F 2 0.136003 0.356935 1.258116 -31.00000 -1.20000
AFIX 5
C19B 1 0.251554 0.406129 1.130150 -31.00000 0.07093 0.17384 =
0.05807 -0.06530 -0.03462 0.04328
AFIX 23
H19E 2 0.315843 0.347636 1.147049 -31.00000 -1.20000
H19F 2 0.267838 0.474065 1.137321 -31.00000 -1.20000
AFIX 5
N18B 3 0.249165 0.432922 1.028654 -31.00000 0.05349 0.08336 =
0.04796 -0.04074 -0.00996 0.00642
AFIX 0
HKLF 4
REM exp_118_tsb18 in P-1
REM R1 = 0.0354 for 8124 Fo > 4sig(Fo) and 0.0429 for all 9563 data
REM 536 parameters refined using 76 restraints
END
WGHT 0.0543 0.4600
REM Highest difference peak 0.295, deepest hole -0.252, 1-sigma level 0.042
Q1 1 0.4830 0.2276 0.5676 11.00000 0.05 0.30
Q2 1 0.5279 0.3465 0.4534 11.00000 0.05 0.29
Q3 1 0.1574 0.1436 0.5521 11.00000 0.05 0.29
Q4 1 -0.3017 -0.0139 0.8319 11.00000 0.05 0.27
Q5 1 0.4596 0.4375 0.8671 11.00000 0.05 0.24
Q6 1 0.6653 0.3999 0.5510 11.00000 0.05 0.24
Q7 1 -0.2056 0.0295 0.8096 11.00000 0.05 0.23
Q8 1 0.3897 0.5206 0.9719 11.00000 0.05 0.23
Q9 1 0.6013 0.3855 0.6197 11.00000 0.05 0.23
Q10 1 0.3106 0.1587 0.4214 11.00000 0.05 0.22
Q11 1 0.8456 0.4222 0.4453 11.00000 0.05 0.22
Q12 1 0.3320 0.2256 0.5320 11.00000 0.05 0.22
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12 -2 6 -0.2488 0.0153
12 -2 7 0.1362 -0.0111
12 -2 8 0.2451 0.0105
12 -2 9 -0.3694 -0.0078
12 -2 10 -0.8467 -0.0460
12 -2 11 -0.5845 0.0123
12 -2 12 -0.0946 0.0939
12 -1 0 -0.8642 -0.0087
12 -1 1 -0.6179 0.0150
12 -1 2 -0.0768 0.0114
12 -1 3 0.0897 -0.0158
12 -1 4 -0.0772 -0.0115
12 -1 5 -0.3019 0.0027
12 -1 6 -0.3101 -0.0213
12 -1 7 -0.0616 -0.0021
12 -1 8 0.0065 0.0595
12 -1 9 -0.2353 0.0297
12 -1 10 -0.3719 -0.0418
12 -1 11 -0.3315 -0.0159
12 -1 12 -0.2958 0.0616
12 -1 13 -0.2304 0.0935
12 0 0 -0.5130 -0.0221
12 0 1 -0.1708 -0.0085
12 0 2 -0.2855 0.0228
12 0 3 -0.6070 0.0045
12 0 4 -0.5914 -0.0033
12 0 5 -0.2876 0.0039
12 0 6 -0.0616 -0.0219
12 0 7 -0.1697 -0.0228
12 0 8 -0.4462 0.0129
12 0 9 -0.2807 0.0062
12 0 10 0.3115 -0.0174
12 0 11 0.4578 0.0044
12 0 12 0.0315 0.0320
12 0 13 -0.2214 0.0216
12 0 14 -0.1512 -0.0138
12 1 0 0.3482 -0.0099
12 1 1 0.7016 -0.0337
12 1 2 -0.0154 -0.0180
12 1 3 -0.7120 -0.0085
12 1 4 -0.6453 0.0043
12 1 5 -0.0906 0.0204
12 1 6 0.4003 0.0161
12 1 7 0.3095 0.0114
12 1 8 -0.3604 0.0112
12 1 9 -0.6836 -0.0081
12 1 10 -0.1383 -0.0235
12 1 11 0.4291 0.0002
12 1 12 0.3457 0.0450
12 1 13 0.0918 0.0547
12 1 14 0.0868 -0.0004
12 1 15 0.1273 -0.0584
12 2 0 0.9900 0.0049
12 2 1 1.0813 0.0143
12 2 2 0.0341 0.0037
12 2 3 -0.5719 -0.0116
12 2 4 -0.1123 -0.0036
12 2 5 0.3329 0.0174
12 2 6 0.0678 0.0098
12 2 7 -0.2890 -0.0092
12 2 8 -0.1888 0.0093
12 2 9 0.1032 0.0412
12 2 10 0.2253 0.0259
12 2 11 0.1159 -0.0142
12 2 12 -0.1003 0.0018
12 2 13 -0.2025 0.0601
12 2 14 -0.1306 0.0540
12 2 15 -0.0404 -0.0189
12 3 0 0.5643 -0.0150
12 3 1 0.5120 -0.0049
12 3 2 0.2959 0.0169
12 3 3 0.3679 0.0183
12 3 4 0.6600 0.0061
12 3 5 0.4431 0.0075
12 3 6 -0.4847 0.0007
12 3 7 -1.1022 -0.0158
12 3 8 -0.7159 -0.0052
12 3 9 -0.0144 0.0137
12 3 10 0.2534 -0.0020
12 3 11 0.1677 -0.0234
12 3 12 0.0239 0.0087
12 3 13 -0.0374 0.0720
12 3 14 -0.0283 0.0779
12 3 15 -0.0540 0.0156
12 3 16 -0.0654 -0.0321
12 4 0 -0.1439 0.0036
12 4 1 -0.6229 -0.0270
12 4 2 -0.0155 -0.0108
12 4 3 1.0338 0.0124
12 4 4 1.3181 0.0082
12 4 5 0.4712 -0.0057
12 4 6 -0.7439 -0.0084
12 4 7 -1.1336 0.0003
12 4 8 -0.6445 -0.0011
12 4 9 -0.3333 -0.0141
12 4 10 -0.4833 -0.0058
12 4 11 -0.4771 0.0189
12 4 12 -0.1350 0.0201
12 4 13 0.2126 0.0040
12 4 14 0.2819 0.0101
12 4 15 0.1119 0.0505
12 4 16 0.0607 0.0911
12 5 0 -0.2539 0.0413
12 5 1 -0.3935 0.0105
12 5 2 -0.0349 -0.0308
12 5 3 0.3290 -0.0229
12 5 4 0.4813 0.0103
12 5 5 0.3666 0.0034
12 5 6 -0.0177 -0.0121
12 5 7 -0.1961 0.0005
12 5 8 -0.0512 -0.0069
12 5 9 -0.1432 -0.0246
12 5 10 -0.5040 0.0046
12 5 11 -0.6111 0.0367
12 5 12 -0.3014 0.0131
12 5 13 0.1277 -0.0321
12 5 14 0.1810 -0.0483
12 5 15 -0.1734 -0.0181
12 5 16 -0.2594 0.0314
12 6 0 -0.4116 0.0175
12 6 1 0.3944 0.0195
12 6 2 0.8681 -0.0083
12 6 3 0.4022 -0.0170
12 6 4 -0.0483 0.0086
12 6 5 0.2367 -0.0019
12 6 6 0.8335 -0.0225
12 6 7 1.1586 -0.0056
12 6 8 0.8453 0.0144
12 6 9 0.0349 0.0206
12 6 10 -0.4964 0.0030
12 6 11 -0.4320 -0.0345
12 6 12 -0.1121 -0.0113
12 6 13 0.2640 0.0545
12 6 14 0.3884 0.0281
12 6 15 0.0216 -0.0645
12 6 16 -0.3026 -0.1008
12 7 0 -0.0412 -0.0361
12 7 1 0.5917 -0.0078
12 7 2 0.7345 0.0267
12 7 3 0.3371 0.0071
12 7 4 0.1199 -0.0175
12 7 5 0.4383 -0.0176
12 7 6 0.9900 -0.0079
12 7 7 1.2713 -0.0166
12 7 8 0.8166 -0.0108
12 7 9 0.0139 0.0364
12 7 10 -0.1627 0.0325
12 7 11 0.0790 -0.0260
12 7 12 -0.0680 -0.0047
12 7 13 -0.2666 0.0459
12 7 14 -0.0673 -0.0031
12 7 15 0.1098 -0.0458
12 7 16 0.0842 0.0086
12 8 0 -0.1011 -0.0448
12 8 1 0.1892 -0.0786
12 8 2 0.0753 -0.0021
12 8 3 -0.2135 0.0214
12 8 4 -0.2348 -0.0326
12 8 5 -0.0220 -0.0242
12 8 6 0.0650 0.0344
12 8 7 0.0070 0.0101
12 8 8 -0.1189 -0.0286
12 8 9 -0.1458 0.0037
12 8 10 0.1720 -0.0033
12 8 11 0.3734 -0.0387
12 8 12 -0.0514 -0.0052
12 8 13 -0.4908 -0.0131
12 8 14 -0.3766 -0.0812
12 8 15 -0.1199 -0.0199
12 8 16 -0.0441 0.1223
12 9 0 -0.5704 0.1671
12 9 1 -0.6072 -0.0762
12 9 2 -0.3979 -0.0679
12 9 3 -0.3236 0.0608
12 9 4 -0.1930 0.0260
12 9 5 -0.1866 -0.0369
12 9 6 -0.7529 0.0099
12 9 7 -1.1282 0.0185
12 9 8 -0.5284 -0.0110
12 9 9 0.2596 0.0101
12 9 10 0.3109 0.0044
12 9 11 -0.0883 -0.0084
12 9 12 -0.2221 0.0305
12 9 13 0.0173 0.0110
12 9 14 0.1305 -0.0310
12 9 15 -0.0690 0.0461
12 10 1 -0.4534 0.1115
12 10 2 -0.3573 0.0224
12 10 3 -0.4933 0.0791
12 10 4 -0.3914 0.0232
12 10 5 -0.0986 -0.0659
12 10 6 -0.3885 -0.0214
12 10 7 -0.7282 0.0268
12 10 8 -0.2503 0.0055
12 10 9 0.3788 -0.0077
12 10 10 0.3086 0.0115
12 10 11 -0.0720 0.0725
12 10 12 -0.0361 0.1006
12 10 13 0.2918 0.0035
12 10 14 0.2161 -0.0502
12 10 15 -0.2151 0.0732
12 11 3 -0.2114 0.0900
12 11 4 -0.3099 0.0354
12 11 5 -0.2221 0.0029
12 11 6 -0.1871 0.0196
12 11 7 -0.0344 0.0090
12 11 8 0.0920 -0.0038
12 11 9 -0.0339 -0.0063
12 11 10 -0.0032 -0.0297
12 11 11 0.1919 -0.0136
12 11 12 0.1125 0.0156
12 11 13 -0.0235 -0.0516
12 12 6 -0.1974 0.1063
12 12 7 0.0692 -0.0052
12 12 8 0.2746 -0.0348
12 12 9 -0.0603 0.0193
12 12 10 -0.1626 -0.0219
12 12 11 0.0875 -0.0951
13 -5 0 0.3358 -0.0413
13 -5 1 0.5585 0.0207
13 -5 2 0.1590 0.0124
13 -5 3 -0.4297 -0.0023
13 -5 4 -0.4353 0.0028
13 -5 5 0.1032 0.0343
13 -4 0 -0.0966 0.0487
13 -4 1 -0.4096 -0.0234
13 -4 2 -0.5930 -0.0277
13 -4 3 -0.5032 0.0100
13 -4 4 -0.2465 0.0066
13 -4 5 -0.0614 0.0157
13 -4 6 -0.0802 0.0344
13 -4 7 0.0671 0.0299
13 -4 8 0.4121 0.0820
13 -3 0 -0.5804 0.0731
13 -3 1 -0.9672 0.0194
13 -3 2 -0.7450 -0.0090
13 -3 3 -0.1600 -0.0008
13 -3 4 0.2518 -0.0144
13 -3 5 0.0761 -0.0030
13 -3 6 -0.4707 -0.0070
13 -3 7 -0.3049 -0.0479
13 -3 8 0.7075 -0.0098
13 -3 9 1.0982 0.0555
13 -2 0 -0.4662 -0.0452
13 -2 1 -0.7117 -0.0419
13 -2 2 -0.2910 -0.0024
13 -2 3 0.1434 -0.0021
13 -2 4 0.2240 -0.0215
13 -2 5 0.1237 -0.0082
13 -2 6 0.0147 -0.0280
13 -2 7 0.0692 -0.0590
13 -2 8 0.1645 -0.0120
13 -2 9 -0.0373 0.0110
13 -2 10 -0.2845 -0.0492
13 -1 0 -0.0178 -0.0057
13 -1 1 -0.4032 -0.0118
13 -1 2 -0.4461 0.0072
13 -1 3 -0.2931 -0.0121
13 -1 4 -0.2555 -0.0101
13 -1 5 -0.3804 0.0223
13 -1 6 -0.3871 -0.0158
13 -1 7 -0.1257 -0.0519
13 -1 8 0.0112 0.0164
13 -1 9 -0.1835 0.0550
13 -1 10 -0.2298 -0.0106
13 -1 11 -0.0004 -0.0326
13 -1 12 0.0346 0.0386
13 0 0 0.1584 0.0127
13 0 1 0.1858 0.0217
13 0 2 -0.0139 0.0253
13 0 3 -0.3608 0.0096
13 0 4 -0.6826 0.0115
13 0 5 -0.8136 0.0202
13 0 6 -0.6650 -0.0072
13 0 7 -0.3559 -0.0165
13 0 8 -0.1821 0.0132
13 0 9 -0.0833 0.0056
13 0 10 0.2725 -0.0257
13 0 11 0.5942 0.0023
13 0 12 0.3678 0.0697
13 1 0 0.0898 -0.0083
13 1 1 0.5813 -0.0014
13 1 2 0.6170 -0.0012
13 1 3 0.1707 -0.0114
13 1 4 -0.2586 -0.0023
13 1 5 -0.2631 -0.0059
13 1 6 -0.0495 -0.0247
13 1 7 0.0748 0.0002
13 1 8 0.0380 0.0335
13 1 9 -0.1051 0.0011
13 1 10 -0.1154 -0.0534
13 1 11 0.1360 -0.0488
13 1 12 0.3958 0.0238
13 1 13 0.4626 0.1039
13 2 0 0.0351 -0.0206
13 2 1 0.6072 -0.0114
13 2 2 0.6784 0.0073
13 2 3 0.2302 0.0032
13 2 4 0.1388 -0.0061
13 2 5 0.6406 -0.0058
13 2 6 0.6487 -0.0022
13 2 7 -0.0603 -0.0011
13 2 8 -0.3615 -0.0006
13 2 9 0.0189 0.0060
13 2 10 0.2617 -0.0070
13 2 11 0.1033 -0.0604
13 2 12 -0.0038 -0.0716
13 2 13 0.1692 0.0247
13 2 14 0.3521 0.1113
13 3 0 0.0178 0.0274
13 3 1 0.0210 -0.0202
13 3 2 0.2306 -0.0371
13 3 3 0.4746 0.0137
13 3 4 0.8559 0.0309
13 3 5 1.1468 0.0003
13 3 6 0.6120 0.0043
13 3 7 -0.3816 0.0250
13 3 8 -0.6711 0.0067
13 3 9 -0.2563 -0.0051
13 3 10 0.0648 -0.0010
13 3 11 0.0772 -0.0480
13 3 12 -0.0028 -0.0903
13 3 13 0.0185 -0.0247
13 3 14 0.1622 0.0717
13 4 0 0.4215 0.0714
13 4 1 -0.3141 0.0350
13 4 2 -0.5068 -0.0409
13 4 3 0.0834 -0.0062
13 4 4 1.0499 0.0381
13 4 5 1.3443 -0.0112
13 4 6 0.4298 -0.0338
13 4 7 -0.5315 0.0128
13 4 8 -0.4612 0.0050
13 4 9 -0.0522 -0.0349
13 4 10 -0.1103 -0.0009
13 4 11 -0.3137 0.0458
13 4 12 -0.2969 0.0253
13 4 13 -0.1160 -0.0224
13 4 14 0.0813 -0.0448
13 5 0 0.1834 -0.0212
13 5 1 0.1287 0.0501
13 5 2 0.0882 0.0130
13 5 3 -0.1664 -0.0182
13 5 4 -0.1896 -0.0014
13 5 5 0.0721 -0.0200
13 5 6 0.0228 -0.0252
13 5 7 -0.2026 0.0197
13 5 8 -0.0898 0.0078
13 5 9 0.1360 -0.0385
13 5 10 0.1530 -0.0096
13 5 11 0.0573 0.0471
13 5 12 -0.0704 0.0559
13 5 13 -0.1030 0.0117
13 5 14 -0.0010 -0.0679
13 5 15 -0.0547 -0.0853
13 6 0 -0.4882 -0.0494
13 6 1 0.0331 -0.0722
13 6 2 0.7125 -0.0248
13 6 3 0.6174 0.0059
13 6 4 -0.0032 0.0011
13 6 5 -0.4146 -0.0200
13 6 6 -0.3667 -0.0124
13 6 7 0.0881 0.0013
13 6 8 0.5220 -0.0028
13 6 9 0.4095 0.0362
13 6 10 0.0339 0.0552
13 6 11 -0.0389 -0.0362
13 6 12 0.0618 -0.0740
13 6 13 0.1308 0.0258
13 6 14 0.2408 0.0586
13 6 15 0.2055 -0.0266
13 7 0 -0.2182 0.0730
13 7 1 0.1216 -0.1072
13 7 2 0.3736 -0.0524
13 7 3 0.4858 0.0615
13 7 4 0.5968 0.0288
13 7 5 0.5628 -0.0324
13 7 6 0.3378 0.0069
13 7 7 0.3143 0.0028
13 7 8 0.4982 -0.0597
13 7 9 0.3690 -0.0071
13 7 10 0.0316 0.0427
13 7 11 -0.0216 -0.0539
13 7 12 0.0208 -0.0825
13 7 13 -0.0786 0.0144
13 7 14 -0.0645 0.0157
13 8 0 -0.0224 0.1229
13 8 1 0.0905 -0.0472
13 8 2 0.0276 -0.0426
13 8 3 -0.0194 0.0781
13 8 4 0.1777 0.0279
13 8 5 0.4865 -0.0682
13 8 6 0.4579 0.0093
13 8 7 0.1114 0.0629
13 8 8 -0.0756 -0.0055
13 8 9 -0.0086 -0.0184
13 8 10 0.1428 -0.0330
13 8 11 0.2520 -0.1047
13 8 12 0.0767 -0.0687
13 8 13 -0.2766 -0.0246
13 8 14 -0.3466 -0.1223
13 9 2 -0.3355 -0.0790
13 9 3 -0.3065 0.0399
13 9 4 -0.2065 0.0792
13 9 5 0.0703 -0.0182
13 9 6 -0.0101 -0.0210
13 9 7 -0.5561 0.0239
13 9 8 -0.6346 0.0193
13 9 9 -0.0041 0.0233
13 9 10 0.4579 -0.0095
13 9 11 0.2630 -0.0494
13 9 12 -0.1931 0.0104
13 9 13 -0.3240 0.0175
13 10 4 -0.3914 0.1053
13 10 5 -0.1602 0.0241
13 10 6 -0.0917 -0.0259
13 10 7 -0.4379 -0.0254
13 10 8 -0.4897 -0.0062
13 10 9 -0.0548 0.0081
13 10 10 0.2966 -0.0231
13 10 11 0.2467 0.0039
13 10 12 -0.0247 0.1195
14 -3 0 -0.2459 0.0555
14 -3 1 -0.5546 0.0252
14 -3 2 -0.4933 0.0032
14 -3 3 -0.3010 0.0158
14 -3 4 -0.2007 -0.0027
14 -3 5 -0.0771 -0.0161
14 -2 0 -0.1161 0.0781
14 -2 1 -0.5502 -0.0419
14 -2 2 -0.4817 -0.0256
14 -2 3 -0.0597 0.0183
14 -2 4 0.1671 0.0125
14 -2 5 0.0813 0.0170
14 -2 6 -0.0565 -0.0113
14 -2 7 0.0104 -0.0826
14 -1 0 0.5167 0.0226
14 -1 1 0.1906 0.0077
14 -1 2 -0.3125 0.0085
14 -1 3 -0.4232 -0.0160
14 -1 4 -0.1346 -0.0153
14 -1 5 0.0055 0.0433
14 -1 6 -0.1717 0.0404
14 -1 7 -0.1993 -0.0289
14 -1 8 0.0466 -0.0234
14 -1 9 0.0977 0.0367
14 0 0 0.4586 -0.1121
14 0 1 0.5157 -0.0024
14 0 2 0.3509 0.0519
14 0 3 0.1384 -0.0029
14 0 4 -0.1345 -0.0258
14 0 5 -0.3762 0.0043
14 0 6 -0.4823 -0.0091
14 0 7 -0.4216 -0.0122
14 0 8 -0.1472 0.0367
14 0 9 0.2409 0.0280
14 0 10 0.5150 -0.0470
14 1 0 -0.0884 0.0246
14 1 1 0.0280 0.0164
14 1 2 0.3029 0.0511
14 1 3 0.5168 0.0273
14 1 4 0.2970 -0.0036
14 1 5 0.1037 -0.0266
14 1 6 0.1609 -0.0741
14 1 7 0.0962 -0.0671
14 1 8 0.0386 0.0078
14 1 9 0.2696 0.0291
14 1 10 0.4186 -0.0320
14 1 11 0.2074 -0.0927
14 2 0 -0.5077 0.0827
14 2 1 -0.3695 0.0389
14 2 2 0.0084 0.0083
14 2 3 0.1217 0.0249
14 2 4 -0.0521 0.0272
14 2 5 0.2938 -0.0171
14 2 6 0.8190 -0.0313
14 2 7 0.5377 0.0114
14 2 8 -0.0821 0.0154
14 2 9 -0.1223 -0.0174
14 2 10 0.1013 -0.0134
14 2 11 0.0080 -0.0368
14 2 12 -0.1901 -0.1096
14 3 0 -0.0442 -0.0458
14 3 1 -0.3197 0.0259
14 3 2 -0.2140 -0.0582
14 3 3 -0.0466 -0.0595
14 3 4 0.1619 0.0160
14 3 5 0.5632 -0.0145
14 3 6 0.5499 -0.0423
14 3 7 -0.0226 0.0535
14 3 8 -0.2850 0.0914
14 3 9 -0.0807 0.0212
14 3 10 -0.0496 0.0080
14 3 11 -0.1978 0.0099
14 3 12 -0.2084 -0.0653
14 4 0 0.8975 -0.0898
14 4 1 0.4225 0.0202
14 4 2 -0.0393 -0.0125
14 4 3 -0.2216 -0.0257
14 4 4 0.2173 0.0532
14 4 5 0.8331 0.0269
14 4 6 0.5026 -0.0518
14 4 7 -0.4084 -0.0021
14 4 8 -0.4857 0.0413
14 4 9 0.1352 -0.0148
14 4 10 0.3420 -0.0121
14 4 11 0.1042 0.0595
14 4 12 -0.0756 0.0827
14 5 0 0.4703 -0.0634
14 5 1 0.5157 -0.0398
14 5 2 0.5401 0.0154
14 5 3 0.3176 0.0572
14 5 4 0.0497 0.0804
14 5 5 -0.0362 0.0381
14 5 6 -0.2267 0.0112
14 5 7 -0.4707 0.0557
14 5 8 -0.3425 0.0371
14 5 9 0.0309 -0.0394
14 5 10 0.2939 -0.0365
14 5 11 0.4560 0.0076
14 5 12 0.4555 0.0410
14 6 1 -0.0360 -0.0774
14 6 2 0.2107 -0.0987
14 6 3 0.3880 0.0107
14 6 4 0.3972 0.0434
14 6 5 0.1359 -0.0185
14 6 6 -0.3598 0.0104
14 6 7 -0.5985 0.0754
14 6 8 -0.2696 0.0196
14 6 9 0.1413 -0.0041
14 6 10 0.1625 0.0641
14 6 11 0.0537 0.0022
14 6 12 0.0945 -0.1232
14 7 2 0.0301 -0.1265
14 7 3 -0.0831 0.0182
14 7 4 0.1979 0.0801
14 7 5 0.6314 -0.0277
14 7 6 0.5982 -0.0224
14 7 7 0.1410 0.0401
14 7 8 -0.0839 -0.0326
14 7 9 0.0725 -0.0515
14 7 10 0.1272 0.0230
14 7 11 -0.0568 -0.0384
14 7 12 -0.2042 -0.1159
14 8 4 0.1168 0.1249
14 8 5 0.3416 -0.0062
14 8 6 0.5389 -0.0323
14 8 7 0.4254 0.0330
14 8 8 0.1221 0.0145
14 8 9 -0.0141 0.0077
14 8 10 0.0368 -0.0052
14 8 11 0.1091 -0.1110
14 9 8 -0.1832 0.0164
15 1 3 0.0655 0.0887
15 1 4 0.2362 0.0354
15 1 5 0.0469 -0.0232
15 1 6 -0.0232 -0.0730
15 2 3 -0.0853 0.0248
15 2 4 -0.2197 0.0706
15 2 5 -0.2039 0.0306
15 2 6 0.1791 -0.0478
15 2 7 0.3219 0.0050
15 3 3 -0.0472 -0.1144
15 3 4 -0.1169 -0.0337
15 3 5 0.0858 0.0141
15 3 6 0.1849 -0.0522
15 3 7 -0.1693 -0.0002
15 3 8 -0.3131 0.1184
15 4 4 -0.1058 0.0192
15 4 5 0.3331 0.0572
15 4 6 0.3970 -0.0027
15 4 7 -0.2223 -0.0024
15 4 8 -0.5458 0.0387
15 5 5 0.1673 0.0942
15 5 6 -0.0332 0.0420
15 5 7 -0.3067 0.0946
0 0 0 0.0 0.0
;
_shelx_fab_checksum 1312
_olex2_exptl_crystal_mounting_method 'Mitegen mount + Paratone'
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.076
_oxdiff_exptl_absorpt_empirical_full_min 0.941
#######################################################################
#
# 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_cmpd3_exp_131_tsb
_database_code_depnum_ccdc_archive 'CCDC 1922292'
loop_
_audit_author_name
_audit_author_address
'Christopher Richardson'
;University of Wollongong
Australia
;
_audit_update_record
;
2019-06-11 deposited with the CCDC. 2020-03-16 downloaded from the CCDC.
;
_audit_creation_date 2019-06-11
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number 2017/1
_chemical_name_systematic
N,N'-Bis-(4-(hydroxybenzophenylidene))ethylenediaminenickel(II)
_chemical_name_common ?
_chemical_formula_moiety 'C28 H22 N2 Ni O4, 2(C2 D6 O S)'
_chemical_formula_sum 'C32 H22 D12 N2 Ni O6 S2'
_chemical_formula_weight 677.51
_exptl_crystal_recrystallization_method 'From a solution of d6-DMSO'
_chemical_melting_point ?
_exptl_crystal_description plate
_exptl_crystal_colour 'clear orange'
_diffrn_ambient_temperature 150.00(10)
_chemical_oxdiff_formula 'C32 H22 D12 N2 Ni O6 S2'
_chemical_oxdiff_usercomment 'TSB 3_P from DMSO'
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'
D D 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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_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.
;
_space_group_crystal_system monoclinic
_space_group_IT_number 14
_space_group_name_H-M_alt 'P 21/n'
_space_group_name_Hall '-P 2yn'
_chemical_absolute_configuration ?
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
_cell_length_a 16.4100(2)
_cell_length_b 9.8299(2)
_cell_length_c 21.9572(5)
_cell_angle_alpha 90
_cell_angle_beta 100.1632(18)
_cell_angle_gamma 90
_cell_volume 3486.30(13)
_cell_formula_units_Z 4
_cell_measurement_reflns_used 20757
_cell_measurement_temperature 150.00(10)
_cell_measurement_theta_max 30.5510
_cell_measurement_theta_min 1.8050
_shelx_estimated_absorpt_T_max 0.932
_shelx_estimated_absorpt_T_min 0.715
_exptl_absorpt_coefficient_mu 0.718
_exptl_absorpt_correction_T_max 1.00000
_exptl_absorpt_correction_T_min 0.83411
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details ?
_exptl_crystal_density_diffrn 1.291
_exptl_crystal_density_meas ?
_exptl_crystal_density_method ?
_exptl_crystal_F_000 1392
_exptl_crystal_size_max 0.5
_exptl_crystal_size_mid 0.4
_exptl_crystal_size_min 0.1
_exptl_transmission_factor_max ?
_exptl_transmission_factor_min ?
_diffrn_reflns_av_R_equivalents 0.0326
_diffrn_reflns_av_unetI/netI 0.0203
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max 22
_diffrn_reflns_limit_h_min -22
_diffrn_reflns_limit_k_max 13
_diffrn_reflns_limit_k_min -13
_diffrn_reflns_limit_l_max 29
_diffrn_reflns_limit_l_min -29
_diffrn_reflns_number 64412
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full 25.242
_diffrn_reflns_theta_max 28.700
_diffrn_reflns_theta_min 1.702
_diffrn_ambient_environment N~2~
_diffrn_detector 'HyPix Bantam HPC 3000'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):
# Type Start End Width t~exp~ \w \q \k \f Frames
#--------------------------------------------------------------------------
1 \w -74.00 79.50 0.50 10.00 -- 20.00 54.00 135.93 307
2 \w -74.00 110.00 0.50 10.00 -- 20.00 54.00 0.00 368
3 \w -34.50 110.00 0.50 10.00 -- 20.00 54.00 -60.63 289
4 \w -34.50 110.00 0.50 10.00 -- 20.00 54.00 -60.63 289
5 \w -34.50 110.00 0.50 10.00 -- 20.00 54.00-120.00 289
6 \w -34.50 110.00 0.50 10.00 -- 20.00 54.00-120.00 289
7 \w -34.50 110.00 0.50 10.00 -- 20.00 54.00 -80.64 289
8 \w -74.00 23.00 0.50 10.00 -- 20.00 54.00 60.00 194
;
_diffrn_measurement_device 'two-circle diffractometer'
_diffrn_measurement_device_type 'XtaLAB Mini II'
_diffrn_measurement_method '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999, Acta A55,543-557)'
_diffrn_orient_matrix_UB_11 -0.0071937000
_diffrn_orient_matrix_UB_12 -0.0697101000
_diffrn_orient_matrix_UB_13 -0.0072592000
_diffrn_orient_matrix_UB_21 0.0384213000
_diffrn_orient_matrix_UB_22 -0.0035465000
_diffrn_orient_matrix_UB_23 -0.0105614000
_diffrn_orient_matrix_UB_31 0.0200961000
_diffrn_orient_matrix_UB_32 -0.0180594000
_diffrn_orient_matrix_UB_33 0.0302055000
_diffrn_radiation_monochromator graphite
_diffrn_radiation_probe x-ray
_diffrn_radiation_type MoK\a
_diffrn_radiation_wavelength 0.71073
_diffrn_source 'fine-focus sealed X-ray tube'
_diffrn_source_type 'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage 0.000
_reflns_Friedel_fraction_full .
_reflns_Friedel_fraction_max .
_reflns_number_gt 7826
_reflns_number_total 8956
_reflns_odcompleteness_completeness 99.23
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta 28.64
_reflns_special_details
;
Reflections were merged by SHELXL according to the crystal
class for the calculation of statistics and refinement.
Structure factors included contributions from the .fab file.
_reflns_Friedel_fraction is defined as the number of unique
Friedel pairs measured divided by the number that would be
possible theoretically, ignoring centric projections and
systematic absences.
;
_reflns_threshold_expression 'I > 2\s(I)'
_computing_cell_refinement 'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection 'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction 'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics 'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material 'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement 'ShelXL (Sheldrick, 2015)'
_computing_structure_solution 'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max 1.205
_refine_diff_density_min -0.405
_refine_diff_density_rms 0.055
_refine_ls_extinction_coef .
_refine_ls_extinction_method none
_refine_ls_goodness_of_fit_ref 1.024
_refine_ls_hydrogen_treatment constr
_refine_ls_matrix_type full
_refine_ls_number_parameters 418
_refine_ls_number_reflns 8956
_refine_ls_number_restraints 2
_refine_ls_R_factor_all 0.0389
_refine_ls_R_factor_gt 0.0329
_refine_ls_restrained_S_all 1.024
_refine_ls_shift/su_max 0.001
_refine_ls_shift/su_mean 0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0433P)^2^+2.2061P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.0862
_refine_ls_wR_factor_ref 0.0895
_refine_special_details
'ByPass was used to account for solvent deuterated DMSO molecules,SQUEEZE'
_olex2_refinement_description
;
1. Fixed Uiso
At 1.2 times of:
All C(H) groups, All C(H,H) groups
At 1.5 times of:
All C(H,H,H) groups, All O(H) groups
2. Shared sites
{C1AA, C501}
3. Restrained distances
S400-O400 \\sim S500-O500
with sigma of 0.01
S400-C400 \\sim S500-C401
with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
Uanis(C1AA) = Uanis(C501)
Uanis(C400) = Uanis(C401)
5. Others
Sof(S500)=Sof(O500)=Sof(C501)=Sof(D50A)=Sof(D50B)=Sof(D50C)=Sof(C401)=
Sof(D40D)=Sof(D40E)=Sof(D40F)=1-FVAR(1)
Sof(S400)=Sof(O400)=Sof(C400)=Sof(D40A)=Sof(D40B)=Sof(D40C)=Sof(C1AA)=
Sof(D1AA)=Sof(D1AB)=Sof(D1AC)=FVAR(1)
6.a Secondary CH2 refined with riding coordinates:
C1(H1A,H1B), C1P(H1PA,H1PB)
6.b Aromatic/amide H refined with riding coordinates:
C5(H5), C5P(H5P), C6(H6), C6P(H6P), C7(H7), C7P(H7P), C8(H8), C8P(H8P),
C9(H9), C9P(H9P), C11(H11), C11P(H11P), C12(H12), C12P(H12P), C14(H14),
C14P(H14P)
6.c Idealised Me refined as rotating group:
C400(D40A,D40B,D40C), C1AA(D1AA,D1AB,D1AC), C501(D50A,D50B,D50C), C100(D10A,
D10B,D10C), C101(D10D,D10E,D10F), C401(D40D,D40E,D40F)
6.d Idealised tetrahedral OH refined as rotating group:
O17(H17), O17P(H17P)
;
_atom_sites_solution_hydrogens geom
_atom_sites_solution_primary dual
_atom_sites_solution_secondary ?
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
Ni1 Ni 0.33271(2) 0.41603(2) 0.40219(2) 0.01853(5) Uani 1 1 d . . . . .
C1 C 0.45053(10) 0.29232(19) 0.34476(7) 0.0305(3) Uani 1 1 d . . . . .
H1A H 0.431192 0.198300 0.334539 0.037 Uiso 1 1 calc R . . . .
H1B H 0.510644 0.296394 0.344087 0.037 Uiso 1 1 calc R . . . .
C1P C 0.40468(9) 0.39067(18) 0.29788(7) 0.0258(3) Uani 1 1 d . . . . .
H1PA H 0.436313 0.476392 0.297750 0.031 Uiso 1 1 calc R . . . .
H1PB H 0.396731 0.350624 0.255874 0.031 Uiso 1 1 calc R . . . .
N2 N 0.43467(7) 0.33005(13) 0.40681(6) 0.0209(2) Uani 1 1 d . . . . .
N2P N 0.32385(7) 0.41710(13) 0.31627(6) 0.0206(2) Uani 1 1 d . . . . .
C3 C 0.48632(8) 0.29010(14) 0.45587(7) 0.0198(3) Uani 1 1 d . . . . .
C3P C 0.25889(9) 0.44459(14) 0.27444(7) 0.0198(3) Uani 1 1 d . . . . .
C4 C 0.56009(9) 0.20638(15) 0.44685(7) 0.0208(3) Uani 1 1 d . . . . .
C4P C 0.26562(9) 0.45298(16) 0.20723(7) 0.0233(3) Uani 1 1 d . . . . .
C5 C 0.54789(10) 0.07023(16) 0.43023(8) 0.0283(3) Uani 1 1 d . . . . .
H5 H 0.494725 0.030232 0.427866 0.034 Uiso 1 1 calc R . . . .
C5P C 0.27571(14) 0.58027(18) 0.18210(9) 0.0379(4) Uani 1 1 d . . . . .
H5P H 0.281225 0.658571 0.207864 0.045 Uiso 1 1 calc R . . . .
C6 C 0.61370(11) -0.00733(17) 0.41706(8) 0.0313(3) Uani 1 1 d . . . . .
H6 H 0.605532 -0.100412 0.406008 0.038 Uiso 1 1 calc R . . . .
C6P C 0.27775(17) 0.5934(2) 0.11942(10) 0.0519(6) Uani 1 1 d . . . . .
H6P H 0.283751 0.680752 0.102271 0.062 Uiso 1 1 calc R . . . .
C7 C 0.69104(10) 0.05140(18) 0.42008(8) 0.0296(3) Uani 1 1 d . . . . .
H7 H 0.735395 -0.000631 0.409660 0.036 Uiso 1 1 calc R . . . .
C7P C 0.27107(15) 0.4795(2) 0.08192(9) 0.0486(5) Uani 1 1 d . . . . .
H7P H 0.272803 0.488684 0.039098 0.058 Uiso 1 1 calc R . . . .
C8 C 0.70391(9) 0.18569(17) 0.43825(8) 0.0267(3) Uani 1 1 d . . . . .
H8 H 0.757387 0.224803 0.441115 0.032 Uiso 1 1 calc R . . . .
C8P C 0.26183(12) 0.3516(2) 0.10677(8) 0.0369(4) Uani 1 1 d . . . . .
H8P H 0.257589 0.273291 0.081027 0.044 Uiso 1 1 calc R . . . .
C9 C 0.63899(9) 0.26370(16) 0.45235(7) 0.0231(3) Uani 1 1 d . . . . .
H9 H 0.648213 0.355274 0.465609 0.028 Uiso 1 1 calc R . . . .
C9P C 0.25882(10) 0.33835(17) 0.16923(7) 0.0278(3) Uani 1 1 d . . . . .
H9P H 0.252101 0.250985 0.186176 0.033 Uiso 1 1 calc R . . . .
C10 C 0.47343(8) 0.31716(15) 0.51823(7) 0.0196(3) Uani 1 1 d . . . . .
C10P C 0.17909(9) 0.47509(15) 0.29049(7) 0.0211(3) Uani 1 1 d . . . . .
C11 C 0.53393(9) 0.27947(16) 0.56988(7) 0.0232(3) Uani 1 1 d . . . . .
H11 H 0.584020 0.239204 0.562730 0.028 Uiso 1 1 calc R . . . .
C11P C 0.10743(9) 0.48216(17) 0.24341(7) 0.0263(3) Uani 1 1 d . . . . .
H11P H 0.112713 0.462628 0.201909 0.032 Uiso 1 1 calc R . . . .
C12 C 0.52289(9) 0.29895(16) 0.62990(7) 0.0256(3) Uani 1 1 d . . . . .
H12 H 0.564715 0.273087 0.663538 0.031 Uiso 1 1 calc R . . . .
C12P C 0.03101(10) 0.51624(19) 0.25595(8) 0.0310(3) Uani 1 1 d . . . . .
H12P H -0.016219 0.516925 0.223933 0.037 Uiso 1 1 calc R . . . .
C13 C 0.44844(9) 0.35794(16) 0.64064(7) 0.0221(3) Uani 1 1 d . . . . .
C13P C 0.02380(9) 0.55003(18) 0.31681(8) 0.0293(3) Uani 1 1 d . . . . .
C14 C 0.38803(9) 0.39642(15) 0.59165(7) 0.0207(3) Uani 1 1 d . . . . .
H14 H 0.338228 0.435995 0.599779 0.025 Uiso 1 1 calc R . . . .
C14P C 0.09224(9) 0.54612(18) 0.36378(7) 0.0267(3) Uani 1 1 d . . . . .
H14P H 0.086414 0.572164 0.404457 0.032 Uiso 1 1 calc R . . . .
C15 C 0.39864(8) 0.37824(14) 0.52963(7) 0.0189(3) Uani 1 1 d . . . . .
C15P C 0.17047(9) 0.50423(15) 0.35244(7) 0.0218(3) Uani 1 1 d . . . . .
O16 O 0.33758(6) 0.41742(11) 0.48643(5) 0.0222(2) Uani 1 1 d . . . . .
O16P O 0.23124(6) 0.49790(12) 0.40001(5) 0.0265(2) Uani 1 1 d . . . . .
O17 O 0.43914(7) 0.37496(13) 0.70064(5) 0.0296(2) Uani 1 1 d . . . . .
H17 H 0.392244 0.408187 0.701679 0.044 Uiso 1 1 calc GR . . . .
O17P O -0.05248(7) 0.58468(16) 0.32768(6) 0.0407(3) Uani 1 1 d . . . . .
H17P H -0.048825 0.610298 0.364555 0.061 Uiso 1 1 calc GR . . . .
S400 S 0.24772(3) 0.60755(6) 0.70596(3) 0.03452(17) Uani 0.8237(19) 1 d D . P A
1
O400 O 0.28215(17) 0.4711(3) 0.69858(13) 0.0446(6) Uani 0.8237(19) 1 d D . P A
1
C400 C 0.2085(2) 0.6077(3) 0.77583(15) 0.0623(9) Uani 0.8237(19) 1 d D . P A 1
D40A D 0.164015 0.540258 0.773339 0.093 Uiso 0.8237(19) 1 calc GR . P A 1
D40B D 0.186684 0.698103 0.782697 0.093 Uiso 0.8237(19) 1 calc GR . P A 1
D40C D 0.252990 0.584648 0.810232 0.093 Uiso 0.8237(19) 1 calc GR . P A 1
C1AA C 0.33247(18) 0.7198(3) 0.72863(15) 0.0677(7) Uani 0.8237(19) 1 d . . P A
1
D1AA D 0.368668 0.683302 0.765266 0.102 Uiso 0.8237(19) 1 calc GR . P A 1
D1AB D 0.311703 0.809275 0.738374 0.102 Uiso 0.8237(19) 1 calc GR . P A 1
D1AC D 0.363789 0.728912 0.694749 0.102 Uiso 0.8237(19) 1 calc GR . P A 1
S500 S 0.2826(3) 0.5852(4) 0.75366(18) 0.0594(12) Uani 0.1763(19) 1 d D . P A 2
O500 O 0.3007(7) 0.4608(9) 0.7236(4) 0.032(2) Uani 0.1763(19) 1 d D . P A 2
C501 C 0.33247(18) 0.7198(3) 0.72863(15) 0.0677(7) Uani 0.1763(19) 1 d . . P A
2
D50A D 0.331602 0.711249 0.684053 0.102 Uiso 0.1763(19) 1 calc GR . P A 2
D50B D 0.389952 0.721665 0.750466 0.102 Uiso 0.1763(19) 1 calc GR . P A 2
D50C D 0.304656 0.804331 0.736915 0.102 Uiso 0.1763(19) 1 calc GR . P A 2
S100 S -0.09956(2) 0.62828(4) 0.48894(2) 0.02790(9) Uani 1 1 d . . . . .
O100 O -0.03481(7) 0.63815(16) 0.44799(6) 0.0405(3) Uani 1 1 d . . . . .
C100 C -0.17943(11) 0.7445(2) 0.45741(11) 0.0421(4) Uani 1 1 d . . . . .
D10A D -0.157739 0.837538 0.461270 0.063 Uiso 1 1 calc GR . . . .
D10B D -0.225655 0.736418 0.480001 0.063 Uiso 1 1 calc GR . . . .
D10C D -0.198793 0.723255 0.413637 0.063 Uiso 1 1 calc GR . . . .
C101 C -0.15481(10) 0.47430(19) 0.46835(8) 0.0317(3) Uani 1 1 d . . . . .
D10D D -0.175087 0.472965 0.423617 0.048 Uiso 1 1 calc GR . . . .
D10E D -0.201839 0.468659 0.490240 0.048 Uiso 1 1 calc GR . . . .
D10F D -0.117916 0.396574 0.479878 0.048 Uiso 1 1 calc GR . . . .
C401 C 0.1867(8) 0.6591(15) 0.7205(6) 0.0623(9) Uani 0.1763(19) 1 d D . P A 2
D40D D 0.142049 0.593546 0.721754 0.093 Uiso 0.1763(19) 1 calc GR . P A 2
D40E D 0.187819 0.683933 0.677382 0.093 Uiso 0.1763(19) 1 calc GR . P A 2
D40F D 0.177126 0.740736 0.743821 0.093 Uiso 0.1763(19) 1 calc GR . P A 2
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Ni1 0.01566(9) 0.02256(10) 0.01743(9) -0.00260(7) 0.00307(6) 0.00283(6)
C1 0.0268(7) 0.0423(10) 0.0226(7) -0.0076(7) 0.0051(6) 0.0120(7)
C1P 0.0195(6) 0.0376(9) 0.0207(7) -0.0040(6) 0.0050(5) 0.0014(6)
N2 0.0190(5) 0.0242(6) 0.0199(6) -0.0048(5) 0.0044(4) 0.0026(5)
N2P 0.0192(5) 0.0219(6) 0.0213(6) -0.0030(5) 0.0052(4) 0.0010(4)
C3 0.0172(6) 0.0176(6) 0.0250(7) -0.0037(5) 0.0049(5) 0.0002(5)
C3P 0.0234(6) 0.0169(6) 0.0190(7) -0.0013(5) 0.0037(5) -0.0007(5)
C4 0.0195(6) 0.0216(7) 0.0215(7) -0.0015(5) 0.0041(5) 0.0040(5)
C4P 0.0248(7) 0.0247(7) 0.0200(7) 0.0001(5) 0.0032(5) 0.0031(6)
C5 0.0248(7) 0.0230(8) 0.0373(9) -0.0045(6) 0.0062(6) 0.0007(6)
C5P 0.0635(12) 0.0234(8) 0.0296(9) 0.0010(7) 0.0162(8) 0.0052(8)
C6 0.0342(8) 0.0207(8) 0.0388(9) -0.0059(6) 0.0061(7) 0.0055(6)
C6P 0.0931(18) 0.0331(10) 0.0333(10) 0.0110(8) 0.0214(11) 0.0112(11)
C7 0.0283(7) 0.0305(8) 0.0310(8) -0.0013(6) 0.0076(6) 0.0122(6)
C7P 0.0764(15) 0.0487(12) 0.0211(9) 0.0044(8) 0.0098(9) 0.0092(11)
C8 0.0199(6) 0.0297(8) 0.0315(8) 0.0024(6) 0.0070(6) 0.0035(6)
C8P 0.0464(10) 0.0394(10) 0.0235(8) -0.0095(7) 0.0024(7) 0.0008(8)
C9 0.0218(6) 0.0212(7) 0.0265(7) -0.0017(6) 0.0051(5) 0.0024(5)
C9P 0.0326(8) 0.0260(8) 0.0242(8) -0.0035(6) 0.0035(6) -0.0015(6)
C10 0.0179(6) 0.0191(7) 0.0218(7) -0.0015(5) 0.0036(5) 0.0008(5)
C10P 0.0197(6) 0.0201(7) 0.0230(7) 0.0020(5) 0.0023(5) 0.0013(5)
C11 0.0194(6) 0.0239(7) 0.0260(7) -0.0003(6) 0.0031(5) 0.0040(5)
C11P 0.0260(7) 0.0289(8) 0.0222(7) 0.0023(6) -0.0006(6) -0.0001(6)
C12 0.0242(7) 0.0274(8) 0.0240(7) 0.0012(6) 0.0010(5) 0.0041(6)
C12P 0.0214(7) 0.0392(9) 0.0301(8) 0.0084(7) -0.0023(6) 0.0004(6)
C13 0.0246(7) 0.0222(7) 0.0199(7) -0.0020(5) 0.0049(5) -0.0025(5)
C13P 0.0185(6) 0.0351(9) 0.0345(9) 0.0125(7) 0.0053(6) 0.0038(6)
C14 0.0194(6) 0.0211(7) 0.0221(7) -0.0023(5) 0.0055(5) 0.0012(5)
C14P 0.0212(7) 0.0347(8) 0.0250(8) 0.0084(6) 0.0063(6) 0.0062(6)
C15 0.0184(6) 0.0173(6) 0.0212(7) -0.0013(5) 0.0040(5) 0.0001(5)
C15P 0.0202(6) 0.0227(7) 0.0223(7) 0.0040(5) 0.0032(5) 0.0028(5)
O16 0.0173(4) 0.0292(6) 0.0201(5) -0.0023(4) 0.0030(4) 0.0056(4)
O16P 0.0201(5) 0.0389(6) 0.0202(5) -0.0023(4) 0.0025(4) 0.0090(4)
O17 0.0303(6) 0.0392(7) 0.0198(5) -0.0008(5) 0.0061(4) 0.0021(5)
O17P 0.0194(5) 0.0639(9) 0.0391(7) 0.0144(7) 0.0060(5) 0.0106(5)
S400 0.0340(3) 0.0419(3) 0.0275(3) -0.0029(2) 0.0049(2) 0.0022(2)
O400 0.0357(14) 0.0429(13) 0.0590(17) -0.0122(12) 0.0191(12) 0.0052(9)
C400 0.077(2) 0.0564(17) 0.0680(19) -0.0140(14) 0.0530(17) -0.0027(15)
C1AA 0.0692(16) 0.0530(15) 0.085(2) -0.0118(14) 0.0252(15) -0.0213(13)
S500 0.070(2) 0.054(2) 0.057(2) -0.0071(16) 0.0190(18) 0.0164(17)
O500 0.025(5) 0.027(4) 0.047(6) 0.011(4) 0.009(4) 0.013(3)
C501 0.0692(16) 0.0530(15) 0.085(2) -0.0118(14) 0.0252(15) -0.0213(13)
S100 0.02266(17) 0.0352(2) 0.02606(19) -0.00030(15) 0.00498(14) -0.00116(15)
O100 0.0224(5) 0.0568(9) 0.0456(8) 0.0081(6) 0.0149(5) 0.0033(5)
C100 0.0282(8) 0.0378(10) 0.0626(13) 0.0069(9) 0.0140(8) 0.0066(7)
C101 0.0283(8) 0.0349(9) 0.0319(9) -0.0064(7) 0.0051(6) -0.0007(7)
C401 0.077(2) 0.0564(17) 0.0680(19) -0.0140(14) 0.0530(17) -0.0027(15)
_geom_special_details
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
Ni1 N2 1.8612(12) . ?
Ni1 N2P 1.8663(13) . ?
Ni1 O16 1.8374(11) . ?
Ni1 O16P 1.8424(10) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C1P 1.512(2) . ?
C1 N2 1.4788(19) . ?
C1P H1PA 0.9900 . ?
C1P H1PB 0.9900 . ?
C1P N2P 1.4762(18) . ?
N2 C3 1.3081(19) . ?
N2P C3P 1.3067(19) . ?
C3 C4 1.5055(18) . ?
C3 C10 1.446(2) . ?
C3P C4P 1.501(2) . ?
C3P C10P 1.4464(19) . ?
C4 C5 1.392(2) . ?
C4 C9 1.398(2) . ?
C4P C5P 1.389(2) . ?
C4P C9P 1.395(2) . ?
C5 H5 0.9500 . ?
C5 C6 1.393(2) . ?
C5P H5P 0.9500 . ?
C5P C6P 1.389(3) . ?
C6 H6 0.9500 . ?
C6 C7 1.385(2) . ?
C6P H6P 0.9500 . ?
C6P C7P 1.383(3) . ?
C7 H7 0.9500 . ?
C7 C8 1.384(2) . ?
C7P H7P 0.9500 . ?
C7P C8P 1.390(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.391(2) . ?
C8P H8P 0.9500 . ?
C8P C9P 1.387(2) . ?
C9 H9 0.9500 . ?
C9P H9P 0.9500 . ?
C10 C11 1.418(2) . ?
C10 C15 1.4275(18) . ?
C10P C11P 1.424(2) . ?
C10P C15P 1.422(2) . ?
C11 H11 0.9500 . ?
C11 C12 1.375(2) . ?
C11P H11P 0.9500 . ?
C11P C12P 1.372(2) . ?
C12 H12 0.9500 . ?
C12 C13 1.409(2) . ?
C12P H12P 0.9500 . ?
C12P C13P 1.402(2) . ?
C13 C14 1.381(2) . ?
C13 O17 1.3630(18) . ?
C13P C14P 1.385(2) . ?
C13P O17P 1.3583(18) . ?
C14 H14 0.9500 . ?
C14 C15 1.414(2) . ?
C14P H14P 0.9500 . ?
C14P C15P 1.412(2) . ?
C15 O16 1.3102(17) . ?
C15P O16P 1.3122(18) . ?
O17 H17 0.8400 . ?
O17P H17P 0.8400 . ?
S400 O400 1.475(2) . ?
S400 C400 1.765(3) . ?
S400 C1AA 1.777(3) . ?
C400 D40A 0.9800 . ?
C400 D40B 0.9800 . ?
C400 D40C 0.9800 . ?
C1AA D1AA 0.9800 . ?
C1AA D1AB 0.9800 . ?
C1AA D1AC 0.9800 . ?
S500 O500 1.446(8) . ?
S500 C501 1.698(5) . ?
S500 C401 1.769(13) . ?
C501 D50A 0.9800 . ?
C501 D50B 0.9800 . ?
C501 D50C 0.9800 . ?
S100 O100 1.5112(12) . ?
S100 C100 1.7836(19) . ?
S100 C101 1.7813(18) . ?
C100 D10A 0.9800 . ?
C100 D10B 0.9800 . ?
C100 D10C 0.9800 . ?
C101 D10D 0.9800 . ?
C101 D10E 0.9800 . ?
C101 D10F 0.9800 . ?
C401 D40D 0.9800 . ?
C401 D40E 0.9800 . ?
C401 D40F 0.9800 . ?
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
N2 Ni1 N2P 88.09(5) . . ?
O16 Ni1 N2 93.99(5) . . ?
O16 Ni1 N2P 177.91(5) . . ?
O16 Ni1 O16P 84.34(5) . . ?
O16P Ni1 N2 178.02(5) . . ?
O16P Ni1 N2P 93.58(5) . . ?
H1A C1 H1B 108.3 . . ?
C1P C1 H1A 110.0 . . ?
C1P C1 H1B 110.0 . . ?
N2 C1 H1A 110.0 . . ?
N2 C1 H1B 110.0 . . ?
N2 C1 C1P 108.63(12) . . ?
C1 C1P H1PA 110.4 . . ?
C1 C1P H1PB 110.4 . . ?
H1PA C1P H1PB 108.6 . . ?
N2P C1P C1 106.82(13) . . ?
N2P C1P H1PA 110.4 . . ?
N2P C1P H1PB 110.4 . . ?
C1 N2 Ni1 111.49(9) . . ?
C3 N2 Ni1 128.82(10) . . ?
C3 N2 C1 119.32(12) . . ?
C1P N2P Ni1 111.23(9) . . ?
C3P N2P Ni1 128.33(10) . . ?
C3P N2P C1P 120.33(13) . . ?
N2 C3 C4 118.36(12) . . ?
N2 C3 C10 122.86(12) . . ?
C10 C3 C4 118.71(12) . . ?
N2P C3P C4P 120.67(13) . . ?
N2P C3P C10P 122.20(13) . . ?
C10P C3P C4P 117.05(12) . . ?
C5 C4 C3 118.57(13) . . ?
C5 C4 C9 119.88(13) . . ?
C9 C4 C3 121.49(13) . . ?
C5P C4P C3P 118.33(14) . . ?
C5P C4P C9P 119.51(15) . . ?
C9P C4P C3P 122.11(14) . . ?
C4 C5 H5 120.0 . . ?
C4 C5 C6 119.97(15) . . ?
C6 C5 H5 120.0 . . ?
C4P C5P H5P 119.9 . . ?
C6P C5P C4P 120.17(17) . . ?
C6P C5P H5P 119.9 . . ?
C5 C6 H6 120.0 . . ?
C7 C6 C5 119.94(15) . . ?
C7 C6 H6 120.0 . . ?
C5P C6P H6P 119.9 . . ?
C7P C6P C5P 120.13(18) . . ?
C7P C6P H6P 119.9 . . ?
C6 C7 H7 119.9 . . ?
C8 C7 C6 120.20(14) . . ?
C8 C7 H7 119.9 . . ?
C6P C7P H7P 120.0 . . ?
C6P C7P C8P 120.10(17) . . ?
C8P C7P H7P 120.0 . . ?
C7 C8 H8 119.8 . . ?
C7 C8 C9 120.39(14) . . ?
C9 C8 H8 119.8 . . ?
C7P C8P H8P 120.1 . . ?
C9P C8P C7P 119.89(17) . . ?
C9P C8P H8P 120.1 . . ?
C4 C9 H9 120.2 . . ?
C8 C9 C4 119.52(14) . . ?
C8 C9 H9 120.2 . . ?
C4P C9P H9P 119.9 . . ?
C8P C9P C4P 120.18(16) . . ?
C8P C9P H9P 119.9 . . ?
C11 C10 C3 120.67(12) . . ?
C11 C10 C15 118.15(13) . . ?
C15 C10 C3 121.15(13) . . ?
C11P C10P C3P 120.04(14) . . ?
C15P C10P C3P 121.48(13) . . ?
C15P C10P C11P 118.43(13) . . ?
C10 C11 H11 118.7 . . ?
C12 C11 C10 122.54(13) . . ?
C12 C11 H11 118.7 . . ?
C10P C11P H11P 118.9 . . ?
C12P C11P C10P 122.23(15) . . ?
C12P C11P H11P 118.9 . . ?
C11 C12 H12 120.6 . . ?
C11 C12 C13 118.85(14) . . ?
C13 C12 H12 120.6 . . ?
C11P C12P H12P 120.6 . . ?
C11P C12P C13P 118.87(14) . . ?
C13P C12P H12P 120.6 . . ?
C14 C13 C12 120.44(13) . . ?
O17 C13 C12 117.42(13) . . ?
O17 C13 C14 122.14(13) . . ?
C14P C13P C12P 120.63(14) . . ?
O17P C13P C12P 117.53(14) . . ?
O17P C13P C14P 121.83(16) . . ?
C13 C14 H14 119.3 . . ?
C13 C14 C15 121.47(13) . . ?
C15 C14 H14 119.3 . . ?
C13P C14P H14P 119.3 . . ?
C13P C14P C15P 121.34(15) . . ?
C15P C14P H14P 119.3 . . ?
C14 C15 C10 118.54(13) . . ?
O16 C15 C10 124.61(13) . . ?
O16 C15 C14 116.84(12) . . ?
C14P C15P C10P 118.34(13) . . ?
O16P C15P C10P 124.21(13) . . ?
O16P C15P C14P 117.43(14) . . ?
C15 O16 Ni1 128.21(9) . . ?
C15P O16P Ni1 126.71(10) . . ?
C13 O17 H17 109.5 . . ?
C13P O17P H17P 109.5 . . ?
O400 S400 C400 107.55(16) . . ?
O400 S400 C1AA 107.43(15) . . ?
C400 S400 C1AA 98.26(15) . . ?
S400 C400 D40A 109.5 . . ?
S400 C400 D40B 109.5 . . ?
S400 C400 D40C 109.5 . . ?
D40A C400 D40B 109.5 . . ?
D40A C400 D40C 109.5 . . ?
D40B C400 D40C 109.5 . . ?
S400 C1AA D1AA 109.5 . . ?
S400 C1AA D1AB 109.5 . . ?
S400 C1AA D1AC 109.5 . . ?
D1AA C1AA D1AB 109.5 . . ?
D1AA C1AA D1AC 109.5 . . ?
D1AB C1AA D1AC 109.5 . . ?
O500 S500 C501 111.2(6) . . ?
O500 S500 C401 113.5(7) . . ?
C501 S500 C401 89.5(5) . . ?
S500 C501 D50A 109.5 . . ?
S500 C501 D50B 109.5 . . ?
S500 C501 D50C 109.5 . . ?
D50A C501 D50B 109.5 . . ?
D50A C501 D50C 109.5 . . ?
D50B C501 D50C 109.5 . . ?
O100 S100 C100 105.89(9) . . ?
O100 S100 C101 106.47(8) . . ?
C101 S100 C100 98.00(9) . . ?
S100 C100 D10A 109.5 . . ?
S100 C100 D10B 109.5 . . ?
S100 C100 D10C 109.5 . . ?
D10A C100 D10B 109.5 . . ?
D10A C100 D10C 109.5 . . ?
D10B C100 D10C 109.5 . . ?
S100 C101 D10D 109.5 . . ?
S100 C101 D10E 109.5 . . ?
S100 C101 D10F 109.5 . . ?
D10D C101 D10E 109.5 . . ?
D10D C101 D10F 109.5 . . ?
D10E C101 D10F 109.5 . . ?
S500 C401 D40D 109.5 . . ?
S500 C401 D40E 109.5 . . ?
S500 C401 D40F 109.5 . . ?
D40D C401 D40E 109.5 . . ?
D40D C401 D40F 109.5 . . ?
D40E C401 D40F 109.5 . . ?
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
O17P H17P O100 0.84 1.83 2.659(2) 170.7 . yes
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
Ni1 N2 C3 C4 172.19(10) . . . . ?
Ni1 N2 C3 C10 -4.7(2) . . . . ?
Ni1 N2P C3P C4P 174.25(11) . . . . ?
Ni1 N2P C3P C10P -2.5(2) . . . . ?
C1 C1P N2P Ni1 34.30(15) . . . . ?
C1 C1P N2P C3P -149.34(14) . . . . ?
C1 N2 C3 C4 -0.2(2) . . . . ?
C1 N2 C3 C10 -177.07(14) . . . . ?
C1P C1 N2 Ni1 27.94(16) . . . . ?
C1P C1 N2 C3 -158.43(14) . . . . ?
C1P N2P C3P C4P -1.4(2) . . . . ?
C1P N2P C3P C10P -178.13(13) . . . . ?
N2 Ni1 N2P C1P -16.03(11) . . . . ?
N2 Ni1 N2P C3P 167.98(13) . . . . ?
N2 Ni1 O16 C15 4.72(13) . . . . ?
N2 C1 C1P N2P -39.34(17) . . . . ?
N2 C3 C4 C5 -75.25(19) . . . . ?
N2 C3 C4 C9 102.13(17) . . . . ?
N2 C3 C10 C11 -175.86(14) . . . . ?
N2 C3 C10 C15 6.2(2) . . . . ?
N2P Ni1 N2 C1 -7.18(11) . . . . ?
N2P Ni1 N2 C3 179.94(14) . . . . ?
N2P Ni1 O16P C15P 19.34(13) . . . . ?
N2P C3P C4P C5P -96.36(19) . . . . ?
N2P C3P C4P C9P 86.19(19) . . . . ?
N2P C3P C10P C11P -169.60(14) . . . . ?
N2P C3P C10P C15P 13.1(2) . . . . ?
C3 C4 C5 C6 175.24(15) . . . . ?
C3 C4 C9 C8 -174.30(14) . . . . ?
C3 C10 C11 C12 -177.65(14) . . . . ?
C3 C10 C15 C14 177.12(13) . . . . ?
C3 C10 C15 O16 -1.7(2) . . . . ?
C3P C4P C5P C6P -176.56(19) . . . . ?
C3P C4P C9P C8P 177.20(15) . . . . ?
C3P C10P C11P C12P -177.25(15) . . . . ?
C3P C10P C15P C14P 173.87(14) . . . . ?
C3P C10P C15P O16P -4.4(2) . . . . ?
C4 C3 C10 C11 7.3(2) . . . . ?
C4 C3 C10 C15 -170.64(13) . . . . ?
C4 C5 C6 C7 -0.5(3) . . . . ?
C4P C3P C10P C11P 13.6(2) . . . . ?
C4P C3P C10P C15P -163.72(14) . . . . ?
C4P C5P C6P C7P -1.0(4) . . . . ?
C5 C4 C9 C8 3.0(2) . . . . ?
C5 C6 C7 C8 2.3(3) . . . . ?
C5P C4P C9P C8P -0.2(2) . . . . ?
C5P C6P C7P C8P 0.4(4) . . . . ?
C6 C7 C8 C9 -1.4(3) . . . . ?
C6P C7P C8P C9P 0.4(3) . . . . ?
C7 C8 C9 C4 -1.3(2) . . . . ?
C7P C8P C9P C4P -0.5(3) . . . . ?
C9 C4 C5 C6 -2.2(2) . . . . ?
C9P C4P C5P C6P 1.0(3) . . . . ?
C10 C3 C4 C5 101.76(17) . . . . ?
C10 C3 C4 C9 -80.86(18) . . . . ?
C10 C11 C12 C13 0.4(2) . . . . ?
C10 C15 O16 Ni1 -4.2(2) . . . . ?
C10P C3P C4P C5P 80.51(19) . . . . ?
C10P C3P C4P C9P -96.94(17) . . . . ?
C10P C11P C12P C13P 2.4(3) . . . . ?
C10P C15P O16P Ni1 -14.6(2) . . . . ?
C11 C10 C15 C14 -0.9(2) . . . . ?
C11 C10 C15 O16 -179.72(14) . . . . ?
C11 C12 C13 C14 -0.5(2) . . . . ?
C11 C12 C13 O17 179.52(14) . . . . ?
C11P C10P C15P C14P -3.5(2) . . . . ?
C11P C10P C15P O16P 178.23(15) . . . . ?
C11P C12P C13P C14P -1.5(3) . . . . ?
C11P C12P C13P O17P 179.33(16) . . . . ?
C12 C13 C14 C15 0.0(2) . . . . ?
C12P C13P C14P C15P -2.0(3) . . . . ?
C13 C14 C15 C10 0.7(2) . . . . ?
C13 C14 C15 O16 179.68(13) . . . . ?
C13P C14P C15P C10P 4.4(2) . . . . ?
C13P C14P C15P O16P -177.15(15) . . . . ?
C14 C15 O16 Ni1 176.90(10) . . . . ?
C14P C15P O16P Ni1 167.06(11) . . . . ?
C15 C10 C11 C12 0.3(2) . . . . ?
C15P C10P C11P C12P 0.1(2) . . . . ?
O16 Ni1 N2 C1 172.60(11) . . . . ?
O16 Ni1 N2 C3 -0.28(14) . . . . ?
O16 Ni1 O16P C15P -160.48(13) . . . . ?
O16P Ni1 N2P C1P 165.04(10) . . . . ?
O16P Ni1 N2P C3P -10.96(14) . . . . ?
O16P Ni1 O16 C15 -176.34(13) . . . . ?
O17 C13 C14 C15 179.93(14) . . . . ?
O17P C13P C14P C15P 177.19(16) . . . . ?
_smtbx_masks_special_details ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.500 279.2 83.7 '2 d6-DMSO'
2 0.500 0.500 0.000 279.2 83.7 '2 d6-DMSO'
_shelx_res_file
;
TITL exp_131_TSB in P2(1)/n
exp_131_tsb.res
created by SHELXL-2017/1 at 12:00:45 on 11-Jun-2019
REM P2(1)/n (#14 in standard setting)
CELL 0.71073 16.410028 9.829866 21.95717 90 100.1632 90
ZERR 4 0.000237 0.00022 0.000521 0 0.0018 0
LATT 1
SYMM 0.5-X,0.5+Y,0.5-Z
SFAC C H D N Ni O S
UNIT 128 88 48 8 4 24 8
SADI 0.01 S400 O400 S500 O500
SADI S400 C400 S500 C401
EADP C1AA C501
EADP C400 C401
EXYZ C1AA C501
L.S. 20
PLAN 20
SIZE 0.1 0.4 0.5
TEMP -123.15(10)
HTAB O17P O100
BOND $H
CONF
LIST 4
ABIN
fmap 2
acta
OMIT 2 0 0
REM
REM
REM
WGHT 0.043300 2.206100
FVAR 0.91458 0.82368
NI1 5 0.332711 0.416035 0.402187 11.00000 0.01566 0.02256 =
0.01743 -0.00260 0.00307 0.00283
C1 1 0.450529 0.292322 0.344757 11.00000 0.02683 0.04225 =
0.02257 -0.00762 0.00507 0.01198
AFIX 23
H1A 2 0.431192 0.198300 0.334539 11.00000 -1.20000
H1B 2 0.510644 0.296394 0.344087 11.00000 -1.20000
AFIX 0
C1P 1 0.404678 0.390667 0.297877 11.00000 0.01950 0.03756 =
0.02072 -0.00398 0.00498 0.00141
AFIX 23
H1PA 2 0.436313 0.476392 0.297750 11.00000 -1.20000
H1PB 2 0.396731 0.350624 0.255874 11.00000 -1.20000
AFIX 0
N2 4 0.434666 0.330050 0.406808 11.00000 0.01895 0.02425 =
0.01986 -0.00478 0.00435 0.00265
N2P 4 0.323848 0.417102 0.316274 11.00000 0.01917 0.02191 =
0.02130 -0.00303 0.00523 0.00101
C3 1 0.486318 0.290103 0.455874 11.00000 0.01723 0.01763 =
0.02500 -0.00375 0.00493 0.00023
C3P 1 0.258895 0.444588 0.274438 11.00000 0.02341 0.01687 =
0.01905 -0.00129 0.00370 -0.00075
C4 1 0.560086 0.206376 0.446855 11.00000 0.01952 0.02162 =
0.02148 -0.00150 0.00408 0.00405
C4P 1 0.265620 0.452983 0.207233 11.00000 0.02475 0.02474 =
0.02002 0.00007 0.00325 0.00309
C5 1 0.547893 0.070227 0.430228 11.00000 0.02482 0.02297 =
0.03729 -0.00449 0.00617 0.00072
AFIX 43
H5 2 0.494725 0.030232 0.427866 11.00000 -1.20000
AFIX 0
C5P 1 0.275709 0.580273 0.182100 11.00000 0.06350 0.02343 =
0.02959 0.00105 0.01621 0.00523
AFIX 43
H5P 2 0.281225 0.658571 0.207864 11.00000 -1.20000
AFIX 0
C6 1 0.613698 -0.007332 0.417056 11.00000 0.03423 0.02068 =
0.03875 -0.00590 0.00606 0.00546
AFIX 43
H6 2 0.605532 -0.100412 0.406008 11.00000 -1.20000
AFIX 0
C6P 1 0.277752 0.593363 0.119421 11.00000 0.09305 0.03306 =
0.03332 0.01100 0.02137 0.01120
AFIX 43
H6P 2 0.283751 0.680752 0.102271 11.00000 -1.20000
AFIX 0
C7 1 0.691043 0.051402 0.420084 11.00000 0.02827 0.03050 =
0.03098 -0.00132 0.00764 0.01223
AFIX 43
H7 2 0.735395 -0.000631 0.409660 11.00000 -1.20000
AFIX 0
C7P 1 0.271073 0.479477 0.081920 11.00000 0.07643 0.04873 =
0.02112 0.00441 0.00985 0.00924
AFIX 43
H7P 2 0.272803 0.488684 0.039098 11.00000 -1.20000
AFIX 0
C8 1 0.703907 0.185692 0.438254 11.00000 0.01985 0.02970 =
0.03153 0.00239 0.00696 0.00348
AFIX 43
H8 2 0.757387 0.224803 0.441115 11.00000 -1.20000
AFIX 0
C8P 1 0.261834 0.351564 0.106772 11.00000 0.04639 0.03942 =
0.02348 -0.00946 0.00237 0.00083
AFIX 43
H8P 2 0.257589 0.273291 0.081027 11.00000 -1.20000
AFIX 0
C9 1 0.638985 0.263697 0.452347 11.00000 0.02182 0.02123 =
0.02650 -0.00169 0.00510 0.00239
AFIX 43
H9 2 0.648213 0.355274 0.465609 11.00000 -1.20000
AFIX 0
C9P 1 0.258818 0.338349 0.169234 11.00000 0.03259 0.02599 =
0.02422 -0.00347 0.00351 -0.00154
AFIX 43
H9P 2 0.252101 0.250985 0.186176 11.00000 -1.20000
AFIX 0
C10 1 0.473425 0.317165 0.518230 11.00000 0.01787 0.01906 =
0.02184 -0.00149 0.00364 0.00084
C10P 1 0.179089 0.475086 0.290485 11.00000 0.01967 0.02009 =
0.02296 0.00203 0.00227 0.00128
C11 1 0.533930 0.279468 0.569881 11.00000 0.01945 0.02390 =
0.02598 -0.00034 0.00313 0.00402
AFIX 43
H11 2 0.584020 0.239204 0.562730 11.00000 -1.20000
AFIX 0
C11P 1 0.107433 0.482161 0.243407 11.00000 0.02598 0.02887 =
0.02224 0.00234 -0.00060 -0.00013
AFIX 43
H11P 2 0.112713 0.462628 0.201909 11.00000 -1.20000
AFIX 0
C12 1 0.522886 0.298948 0.629896 11.00000 0.02418 0.02739 =
0.02400 0.00124 0.00100 0.00409
AFIX 43
H12 2 0.564715 0.273087 0.663538 11.00000 -1.20000
AFIX 0
C12P 1 0.031009 0.516238 0.255945 11.00000 0.02139 0.03918 =
0.03006 0.00840 -0.00234 0.00040
AFIX 43
H12P 2 -0.016219 0.516925 0.223933 11.00000 -1.20000
AFIX 0
C13 1 0.448441 0.357944 0.640644 11.00000 0.02458 0.02215 =
0.01991 -0.00196 0.00489 -0.00252
C13P 1 0.023798 0.550027 0.316807 11.00000 0.01849 0.03513 =
0.03446 0.01252 0.00526 0.00384
C14 1 0.388027 0.396424 0.591647 11.00000 0.01941 0.02114 =
0.02214 -0.00229 0.00552 0.00123
AFIX 43
H14 2 0.338228 0.435995 0.599779 11.00000 -1.20000
AFIX 0
C14P 1 0.092236 0.546121 0.363780 11.00000 0.02124 0.03472 =
0.02501 0.00840 0.00635 0.00625
AFIX 43
H14P 2 0.086414 0.572164 0.404457 11.00000 -1.20000
AFIX 0
C15 1 0.398638 0.378238 0.529632 11.00000 0.01836 0.01727 =
0.02122 -0.00127 0.00396 0.00012
C15P 1 0.170471 0.504227 0.352444 11.00000 0.02023 0.02274 =
0.02234 0.00396 0.00316 0.00281
O16 6 0.337578 0.417416 0.486431 11.00000 0.01731 0.02924 =
0.02007 -0.00230 0.00304 0.00557
O16P 6 0.231242 0.497897 0.400015 11.00000 0.02007 0.03886 =
0.02025 -0.00233 0.00249 0.00896
O17 6 0.439139 0.374960 0.700640 11.00000 0.03032 0.03915 =
0.01982 -0.00085 0.00614 0.00211
AFIX 147
H17 2 0.392244 0.408187 0.701679 11.00000 -1.50000
AFIX 0
O17P 6 -0.052477 0.584679 0.327676 11.00000 0.01941 0.06389 =
0.03913 0.01438 0.00597 0.01063
AFIX 147
H17P 2 -0.048825 0.610298 0.364555 11.00000 -1.50000
AFIX 0
PART 1
S400 7 0.247717 0.607545 0.705963 21.00000 0.03396 0.04186 =
0.02753 -0.00291 0.00489 0.00224
O400 6 0.282151 0.471105 0.698580 21.00000 0.03571 0.04295 =
0.05896 -0.01218 0.01912 0.00519
C400 1 0.208489 0.607650 0.775827 21.00000 0.07710 0.05639 =
0.06801 -0.01404 0.05299 -0.00274
AFIX 137
D40A 3 0.164015 0.540258 0.773339 21.00000 -1.50000
D40B 3 0.186684 0.698103 0.782697 21.00000 -1.50000
D40C 3 0.252990 0.584648 0.810232 21.00000 -1.50000
AFIX 0
C1AA 1 0.332470 0.719847 0.728629 21.00000 0.06919 0.05302 =
0.08515 -0.01184 0.02516 -0.02130
AFIX 137
D1AA 3 0.368668 0.683302 0.765266 21.00000 -1.50000
D1AB 3 0.311703 0.809275 0.738374 21.00000 -1.50000
D1AC 3 0.363789 0.728912 0.694749 21.00000 -1.50000
AFIX 0
PART 0
PART 2
S500 7 0.282579 0.585246 0.753665 -21.00000 0.06974 0.05440 =
0.05678 -0.00707 0.01899 0.01643
O500 6 0.300672 0.460802 0.723592 -21.00000 0.02477 0.02671 =
0.04686 0.01148 0.00923 0.01326
C501 1 0.332470 0.719847 0.728629 -21.00000 0.06919 0.05302 =
0.08515 -0.01184 0.02516 -0.02130
AFIX 137
D50A 3 0.331602 0.711249 0.684053 -21.00000 -1.50000
D50B 3 0.389952 0.721665 0.750466 -21.00000 -1.50000
D50C 3 0.304656 0.804331 0.736915 -21.00000 -1.50000
AFIX 0
PART 0
S100 7 -0.099557 0.628285 0.488938 11.00000 0.02266 0.03522 =
0.02606 -0.00030 0.00498 -0.00116
O100 6 -0.034808 0.638147 0.447993 11.00000 0.02241 0.05675 =
0.04557 0.00806 0.01485 0.00334
C100 1 -0.179433 0.744460 0.457410 11.00000 0.02822 0.03776 =
0.06261 0.00688 0.01400 0.00665
AFIX 137
D10A 3 -0.157739 0.837538 0.461270 11.00000 -1.50000
D10B 3 -0.225655 0.736418 0.480001 11.00000 -1.50000
D10C 3 -0.198793 0.723255 0.413637 11.00000 -1.50000
AFIX 0
C101 1 -0.154814 0.474305 0.468353 11.00000 0.02832 0.03494 =
0.03191 -0.00642 0.00513 -0.00066
AFIX 137
D10D 3 -0.175087 0.472965 0.423617 11.00000 -1.50000
D10E 3 -0.201839 0.468659 0.490240 11.00000 -1.50000
D10F 3 -0.117916 0.396574 0.479878 11.00000 -1.50000
AFIX 0
PART 2
C401 1 0.186703 0.659100 0.720452 -21.00000 0.07710 0.05639 =
0.06801 -0.01404 0.05299 -0.00274
AFIX 137
D40D 3 0.142049 0.593546 0.721754 -21.00000 -1.50000
D40E 3 0.187819 0.683933 0.677382 -21.00000 -1.50000
D40F 3 0.177126 0.740736 0.743821 -21.00000 -1.50000
AFIX 0
HKLF 4
REM exp_131_TSB in P2(1)/n
REM R1 = 0.0329 for 7826 Fo > 4sig(Fo) and 0.0389 for all 8956 data
REM 418 parameters refined using 2 restraints
END
WGHT 0.0433 2.2065
REM Highest difference peak 1.205, deepest hole -0.405, 1-sigma level 0.055
Q1 1 0.2994 0.6407 0.7277 11.00000 0.05 1.20
Q2 1 0.3800 0.3983 0.4293 11.00000 0.05 0.47
Q3 1 0.4234 0.3380 0.3217 11.00000 0.05 0.43
Q4 1 0.2007 0.6913 0.6932 11.00000 0.05 0.41
Q5 1 0.4183 0.3824 0.6143 11.00000 0.05 0.40
Q6 1 0.4981 0.2887 0.5424 11.00000 0.05 0.34
Q7 1 0.2620 0.4516 0.2406 11.00000 0.05 0.33
Q8 1 0.2297 0.5749 0.7410 11.00000 0.05 0.32
Q9 1 0.1467 0.4844 0.2671 11.00000 0.05 0.32
Q10 1 0.0633 0.5592 0.3387 11.00000 0.05 0.31
Q11 1 0.2178 0.4588 0.2857 11.00000 0.05 0.31
Q12 1 0.4808 0.3200 0.6337 11.00000 0.05 0.31
Q13 1 -0.1401 0.6855 0.4683 11.00000 0.05 0.30
Q14 1 0.2643 0.6234 0.8001 11.00000 0.05 0.30
Q15 1 0.2978 0.5135 0.7273 11.00000 0.05 0.29
Q16 1 0.6573 0.0249 0.4368 11.00000 0.05 0.29
Q17 1 0.0867 0.4200 0.3024 11.00000 0.05 0.28
Q18 1 0.3619 0.4014 0.4996 11.00000 0.05 0.27
Q19 1 0.2627 0.5184 0.1918 11.00000 0.05 0.27
Q20 1 0.4799 0.2947 0.4889 11.00000 0.05 0.27
;
_shelx_res_checksum 73463
_shelx_fab_file
;
-22 0 2 -1.6328 0.1416
-22 0 4 1.3556 0.1696
-22 0 6 3.6913 -0.2159
-22 0 8 2.1102 -0.2954
-22 1 3 0.5503 0.0885
-22 1 4 -1.2120 0.2751
-22 1 5 -2.1479 0.0916
-22 1 6 -0.1910 0.1646
-22 1 7 -2.6859 -0.1026
-22 1 8 0.5334 -0.1162
-21 0 -3 0.4908 -0.1324
-21 0 -1 1.6754 0.1962
-21 0 1 2.3858 0.1586
-21 0 3 -0.3380 -0.1742
-21 0 5 -5.2924 0.0683
-21 0 7 -4.1059 0.2448
-21 0 9 0.3387 0.2363
-21 0 11 3.5901 0.2394
-21 0 13 1.8259 0.1903
-21 1 -4 -0.1026 -0.2573
-21 1 -3 -1.1425 -0.0979
-21 1 -2 -0.9660 -0.1207
-21 1 -1 -0.1686 0.0181
-21 1 0 -1.6003 0.1728
-21 1 1 0.9894 0.0383
-21 1 2 -1.4279 0.1164
-21 1 3 1.9301 -0.1489
-21 1 4 2.3291 -0.1907
-21 1 5 0.7391 -0.2170
-21 1 6 4.2156 0.0383
-21 1 7 -1.7275 0.0831
-21 1 8 1.7669 0.0062
-21 1 9 -1.5324 0.0537
-21 1 10 -2.5180 0.0518
-21 1 11 -0.4411 -0.0574
-21 1 12 -2.7811 0.0497
-21 1 13 0.5766 0.0160
-21 1 14 -0.3740 -0.1723
-21 2 -3 0.5643 -0.0429
-21 2 -2 1.1158 -0.1843
-21 2 -1 0.4308 -0.0951
-21 2 0 -0.6776 -0.0737
-21 2 1 0.6140 0.1164
-21 2 2 -2.9128 0.0981
-21 2 3 0.1540 0.1883
-21 2 4 -2.1480 0.1401
-21 2 5 -1.3389 -0.1622
-21 2 6 0.6611 0.0346
-21 2 7 -1.4732 -0.2665
-21 2 8 3.1017 -0.0788
-21 2 9 0.9487 0.0769
-21 2 10 2.1603 -0.0464
-21 2 11 1.8816 0.0024
-21 2 12 -0.6017 0.1548
-21 2 13 0.8901 -0.0410
-21 3 -1 -0.5050 -0.1697
-21 3 0 0.4953 -0.2005
-21 3 1 2.3150 -0.0614
-21 3 2 0.1641 -0.0839
-21 3 3 2.7624 0.0991
-21 3 4 -0.2643 0.0893
-21 3 5 0.4872 0.0616
-21 3 6 -0.0404 0.0082
-21 3 7 -2.0878 -0.0171
-21 3 8 -1.3050 -0.0825
-21 3 9 -3.1303 -0.0684
-21 3 10 -0.4312 -0.1656
-21 3 11 -0.6632 0.0124
-21 4 2 -1.9704 0.0117
-21 4 3 0.2152 -0.0395
-21 4 4 -1.1735 0.0416
-21 4 5 0.7120 0.2255
-21 4 6 1.0142 -0.0935
-21 4 7 1.2731 0.2246
-21 4 8 2.1884 -0.0422
-20 0 -6 2.2739 -0.3845
-20 0 -4 0.4678 -0.1301
-20 0 -2 -2.6907 0.0258
-20 0 0 -3.3308 -0.2622
-20 0 2 -1.0215 -0.0127
-20 0 4 5.0772 0.0266
-20 0 6 5.8080 -0.1196
-20 0 8 0.6518 -0.1373
-20 0 10 -4.0867 -0.1821
-20 0 12 -3.8642 -0.1742
-20 0 14 -0.1948 -0.1753
-20 0 16 1.4989 -0.1754
-20 1 -7 -1.2935 -0.1800
-20 1 -6 0.0940 0.0117
-20 1 -5 -0.7950 0.0760
-20 1 -4 1.8509 0.0778
-20 1 -3 1.3052 0.2162
-20 1 -2 1.3698 0.0231
-20 1 -1 2.3816 -0.0065
-20 1 0 -1.2085 -0.0276
-20 1 1 2.2735 -0.1712
-20 1 2 -2.3304 0.0386
-20 1 3 -1.5187 0.0607
-20 1 4 -1.6960 0.1239
-20 1 5 -4.9746 0.1127
-20 1 6 1.9235 0.0003
-20 1 7 -2.9683 -0.0383
-20 1 8 3.1755 -0.0817
-20 1 9 1.7803 0.0209
-20 1 10 1.0151 0.0122
-20 1 11 4.4765 -0.0917
-20 1 12 -0.5219 -0.0089
-20 1 13 1.7081 0.0874
-20 1 14 -1.3521 -0.0524
-20 1 15 -0.7388 0.1597
-20 1 16 -1.1783 -0.0462
-20 1 17 -1.4946 0.1109
-20 2 -7 0.1520 0.1595
-20 2 -6 -0.1620 -0.0110
-20 2 -5 -1.6755 -0.1389
-20 2 -4 -0.6407 -0.0764
-20 2 -3 -2.5596 0.0002
-20 2 -2 -0.8063 0.1041
-20 2 -1 -0.2002 0.1215
-20 2 0 -1.0126 -0.0276
-20 2 1 3.4478 -0.0128
-20 2 2 -0.4850 -0.1311
-20 2 3 3.8699 -0.0875
-20 2 4 1.4678 -0.0095
-20 2 5 -0.0677 -0.0744
-20 2 6 1.9069 0.1994
-20 2 7 -4.0577 -0.0245
-20 2 8 -0.0543 0.0201
-20 2 9 -4.0343 0.0336
-20 2 10 -2.5857 -0.0790
-20 2 11 -0.2894 -0.0812
-20 2 12 -1.9586 0.0291
-20 2 13 2.1175 -0.1408
-20 2 14 -0.4761 -0.0502
-20 2 15 1.9032 -0.0078
-20 2 16 0.8994 -0.0477
-20 3 -6 0.5389 -0.0056
-20 3 -5 0.4765 0.0774
-20 3 -4 2.2086 -0.1987
-20 3 -3 -0.3612 -0.1868
-20 3 -2 1.8955 0.0276
-20 3 -1 -0.3900 0.1372
-20 3 0 -1.7895 0.1443
-20 3 1 -0.2783 0.1674
-20 3 2 -4.8230 -0.0471
-20 3 3 0.3219 -0.0344
-20 3 4 -1.8305 -0.0404
-20 3 5 0.0471 -0.0606
-20 3 6 2.3250 0.0067
-20 3 7 0.9946 0.0542
-20 3 8 4.3528 0.0902
-20 3 9 1.3713 0.1163
-20 3 10 2.2252 0.0510
-20 3 11 -0.2325 0.1060
-20 3 12 -1.2251 0.0371
-20 3 13 0.4550 0.0341
-20 3 14 -2.0347 0.0400
-20 3 15 -0.0098 0.1219
-20 4 -4 0.1433 0.0280
-20 4 -3 -1.6135 -0.0793
-20 4 -2 1.5020 -0.1984
-20 4 -1 -0.4687 -0.0961
-20 4 0 1.5697 0.0228
-20 4 1 2.8082 0.0343
-20 4 2 0.0433 0.0397
-20 4 3 2.6813 -0.0459
-20 4 4 -1.3097 -0.0768
-20 4 5 -0.6724 0.0195
-20 4 6 -1.6654 -0.2434
-20 4 7 -3.0797 0.1031
-20 4 8 -1.4095 -0.0334
-20 4 9 -2.0202 -0.0345
-20 4 10 1.2280 0.0120
-20 4 11 -0.1762 0.0443
-20 4 12 1.1632 0.0136
-20 4 13 0.7776 0.0533
-20 5 -1 -1.7932 -0.2366
-20 5 0 -0.3607 -0.0967
-20 5 1 -1.0013 -0.0599
-20 5 2 -1.0782 0.0724
-20 5 3 0.8479 0.2446
-20 5 4 -0.3815 0.0444
-20 5 5 2.0651 0.2387
-20 5 6 1.1595 -0.0761
-20 5 7 1.3468 -0.1096
-20 5 8 1.2406 -0.1199
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8 10 9 0.3391 0.0325
8 10 10 1.6221 -0.0163
8 10 11 2.1178 -0.0392
8 10 12 2.2741 0.0313
8 10 13 1.1912 0.0088
8 10 14 0.1722 0.0447
8 11 8 -0.0067 -0.0584
8 11 9 -1.9219 -0.0118
8 11 10 -0.6329 0.0200
9 0 9 -5.7729 0.7446
9 0 11 -5.2675 -0.2567
9 0 13 -1.3862 0.1932
9 0 15 5.1221 0.0546
9 0 17 4.1656 0.1891
9 0 19 0.1823 0.0486
9 0 21 -1.0979 0.1172
9 1 9 1.4102 0.1023
9 1 10 5.5337 -0.0003
9 1 11 0.9233 0.1078
9 1 12 2.0583 0.0051
9 1 13 -3.6274 0.0576
9 1 14 -2.8614 -0.0251
9 1 15 -3.2456 0.0251
9 1 16 -3.8098 -0.0107
9 1 17 1.2392 0.0221
9 1 18 -1.3093 -0.0942
9 1 19 2.0311 0.0057
9 1 20 0.3199 -0.0257
9 1 21 0.8050 0.0117
9 1 22 0.4925 -0.0294
9 1 23 0.8533 -0.0148
9 2 9 -5.7813 -0.0527
9 2 10 -1.0332 0.0236
9 2 11 -1.3780 0.0266
9 2 12 3.9975 -0.0531
9 2 13 3.1303 -0.0476
9 2 14 5.1562 -0.0529
9 2 15 2.2111 -0.0521
9 2 16 0.3452 -0.0191
9 2 17 -0.7688 -0.0416
9 2 18 -2.4262 -0.0040
9 2 19 0.8950 -0.0212
9 2 20 -2.1382 0.0428
9 2 21 0.3210 -0.0127
9 2 22 -1.2172 -0.0551
9 2 23 -0.7449 -0.0069
9 2 24 -0.7369 0.1882
9 3 9 4.2465 -0.0724
9 3 10 -0.2896 -0.0115
9 3 11 -4.9309 0.0443
9 3 12 -2.0753 0.0258
9 3 13 -6.7382 0.0005
9 3 14 -1.4674 0.0235
9 3 15 -0.8493 0.0296
9 3 16 1.5664 0.0351
9 3 17 1.4695 0.0193
9 3 18 1.6386 0.0637
9 3 19 1.2501 -0.0658
9 3 20 -0.7580 -0.0031
9 3 21 2.7370 -0.0275
9 3 22 -0.0217 0.0260
9 3 23 0.7644 -0.0467
9 4 9 6.0855 -0.0371
9 4 10 0.1271 -0.0323
9 4 11 4.1508 -0.0303
9 4 12 6.6263 0.0194
9 4 13 -0.6693 0.0080
9 4 14 3.5871 0.0062
9 4 15 -2.3873 -0.0056
9 4 16 -1.3336 -0.0278
9 4 17 -2.0121 0.0108
9 4 18 -0.9495 0.0072
9 4 19 -2.3095 -0.0124
9 4 20 -1.0486 -0.0081
9 4 21 0.2094 0.0151
9 4 22 -1.2656 0.0347
9 4 23 1.1711 -0.1227
9 5 9 1.1049 0.0058
9 5 10 -8.2658 0.0385
9 5 11 -0.9713 -0.0464
9 5 12 -1.4618 0.0174
9 5 13 -2.9307 -0.0023
9 5 14 2.3700 0.0130
9 5 15 -0.1736 0.0006
9 5 16 2.0771 0.0020
9 5 17 1.6028 0.0060
9 5 18 2.7993 -0.0007
9 5 19 0.5976 0.0364
9 5 20 1.5281 -0.0109
9 5 21 -0.4775 0.0105
9 5 22 -1.2777 0.1270
9 6 9 6.4423 0.0243
9 6 10 -0.8410 -0.0062
9 6 11 3.7905 -0.0443
9 6 12 -0.1096 0.0134
9 6 13 -1.0450 0.0173
9 6 14 -0.3765 -0.0132
9 6 15 -1.0368 0.0100
9 6 16 -2.6957 -0.0028
9 6 17 -1.9227 -0.0235
9 6 18 -1.0584 0.0244
9 6 19 -1.4738 0.0231
9 6 20 0.6128 -0.0043
9 6 21 0.1787 -0.1666
9 7 9 -1.0769 -0.0047
9 7 10 -3.0558 -0.0302
9 7 11 1.2187 0.0440
9 7 12 -0.3598 -0.0143
9 7 13 1.6003 -0.0142
9 7 14 1.9651 -0.0437
9 7 15 2.9007 0.0325
9 7 16 1.0933 0.0168
9 7 17 1.6890 -0.0057
9 7 18 0.1123 -0.0145
9 7 19 0.0107 -0.0107
9 8 9 2.4655 -0.0097
9 8 10 0.2239 0.0411
9 8 11 -0.4547 0.0206
9 8 12 -2.0999 -0.0790
9 8 13 -2.0595 0.0094
9 8 14 -3.6097 -0.0133
9 8 15 -1.2413 -0.0174
9 8 16 -0.8519 -0.0209
9 8 17 0.2092 0.0037
9 9 9 -0.3817 -0.0086
9 9 10 0.0780 0.0198
9 9 11 1.6948 -0.0215
9 9 12 3.3771 0.0436
9 9 13 2.3743 0.0936
9 9 14 0.9089 0.0232
9 9 15 1.0912 -0.0345
9 10 9 -1.1968 -0.0060
9 10 10 -1.7239 -0.0211
9 10 11 -1.5501 -0.0311
9 10 12 -1.3070 -0.0043
9 10 13 -0.9714 -0.0691
9 11 9 0.1742 0.0793
10 0 10 5.4723 0.2819
10 0 12 3.2524 0.1448
10 0 14 -3.1843 -0.1873
10 0 16 -4.7053 -0.0567
10 0 18 -1.3255 -0.0660
10 0 20 1.0332 0.0291
10 1 10 -1.2880 -0.1733
10 1 11 -3.8072 -0.2877
10 1 12 2.0207 0.0322
10 1 13 1.1891 0.0938
10 1 14 3.9428 -0.0263
10 1 15 3.9522 -0.0492
10 1 16 0.2806 0.0008
10 1 17 1.8032 0.0951
10 1 18 -2.0453 -0.0494
10 1 19 0.1064 -0.0041
10 1 20 -1.1285 0.0136
10 1 21 -0.7298 0.0301
10 1 22 -0.7923 -0.0159
10 1 23 0.2613 -0.0433
10 2 10 3.7119 -0.0055
10 2 11 -2.4386 0.0166
10 2 12 -1.3980 0.0258
10 2 13 -5.3516 0.0049
10 2 14 -3.0180 0.0825
10 2 15 -1.9678 -0.0248
10 2 16 -0.1362 0.0212
10 2 17 1.9165 -0.0144
10 2 18 0.0703 0.0387
10 2 19 2.1526 -0.0067
10 2 20 -0.9928 -0.0047
10 2 21 1.4248 -0.0027
10 2 22 0.5427 0.0282
10 2 23 0.9462 -0.0317
10 3 10 1.3494 0.0363
10 3 11 1.2418 0.0174
10 3 12 6.6884 -0.0573
10 3 13 1.8803 -0.0563
10 3 14 3.1229 0.0296
10 3 15 -0.3823 -0.0008
10 3 16 -1.4810 -0.0142
10 3 17 -1.8542 -0.0663
10 3 18 -1.1735 0.0865
10 3 19 0.3287 -0.0426
10 3 20 -2.0410 0.0607
10 3 21 0.5891 -0.0119
10 3 22 -1.7613 0.0241
10 4 10 -5.3950 0.0619
10 4 11 -4.3519 0.0141
10 4 12 -1.0594 0.0026
10 4 13 -5.0749 -0.0128
10 4 14 1.8621 0.0206
10 4 15 -0.1544 0.0411
10 4 16 2.3832 -0.0204
10 4 17 1.5039 -0.0208
10 4 18 1.7417 -0.0021
10 4 19 0.6894 -0.0134
10 4 20 0.6448 -0.0003
10 4 21 1.2187 -0.0195
10 4 22 -0.8755 0.0438
10 5 10 -0.5093 -0.0038
10 5 11 4.3546 -0.0436
10 5 12 2.5523 0.0235
10 5 13 -1.5798 -0.0034
10 5 14 1.3888 -0.0370
10 5 15 -2.4629 -0.0251
10 5 16 -1.0262 0.0236
10 5 17 -2.6773 0.0243
10 5 18 -0.9960 -0.0424
10 5 19 -1.7202 0.0626
10 5 20 0.2431 -0.0375
10 5 21 0.1806 -0.0062
10 6 10 -5.4553 -0.0200
10 6 11 0.9682 0.0194
10 6 12 -0.4485 0.0435
10 6 13 -0.3483 0.0013
10 6 14 1.6806 -0.0727
10 6 15 2.0683 0.0342
10 6 16 1.6674 0.0216
10 6 17 1.5493 -0.0228
10 6 18 1.9469 -0.0385
10 6 19 -0.5282 -0.0016
10 6 20 0.2375 0.0002
10 7 10 -0.6599 -0.0192
10 7 11 1.4873 0.0259
10 7 12 -1.5176 -0.0274
10 7 13 -1.3370 0.0356
10 7 14 -2.4553 -0.0079
10 7 15 -1.6985 0.0634
10 7 16 -2.4622 -0.0679
10 7 17 -0.2248 -0.0249
10 7 18 0.1174 0.0461
10 8 10 -1.0665 -0.0159
10 8 11 1.0636 0.0077
10 8 12 1.6774 -0.0175
10 8 13 3.2071 0.0970
10 8 14 1.3487 -0.0194
10 8 15 1.9584 -0.0064
10 8 16 0.2084 0.0166
10 9 10 -1.5077 0.0251
10 9 11 -1.8618 -0.0687
10 9 12 -1.7206 -0.0781
10 9 13 -1.9136 -0.0136
10 9 14 -1.3279 -0.0563
10 10 10 0.7852 0.0752
10 10 11 1.5978 0.0208
11 0 11 -4.4646 -0.5508
11 0 13 0.9863 0.3354
11 0 15 4.5324 -0.0247
11 0 17 2.2862 0.0384
11 0 19 -0.2667 -0.1408
11 1 11 -0.6926 -0.0874
11 1 12 0.7903 0.0382
11 1 13 -3.5945 -0.0795
11 1 14 -3.3780 -0.0992
11 1 15 -2.0029 0.0159
11 1 16 -2.4484 0.0177
11 1 17 1.4046 0.0003
11 1 18 -0.4770 -0.0546
11 1 19 1.3401 0.0312
11 1 20 0.5175 0.0368
11 1 21 0.5573 -0.0232
11 1 22 0.3410 -0.0228
11 2 11 -1.0681 0.0210
11 2 12 4.6772 0.0464
11 2 13 2.6137 -0.0790
11 2 14 3.7009 0.0900
11 2 15 1.3533 0.0035
11 2 16 -0.6804 0.0767
11 2 17 -0.4813 -0.0009
11 2 18 -2.0719 -0.0198
11 2 19 0.8695 -0.0009
11 2 20 -1.3067 -0.0361
11 2 21 -0.0849 0.0133
11 2 22 -0.9067 0.0119
11 3 11 -5.2489 0.0281
11 3 12 -1.6067 0.0109
11 3 13 -4.6476 -0.0144
11 3 14 -0.7173 0.0316
11 3 15 -0.0381 -0.0392
11 3 16 1.5134 -0.0282
11 3 17 1.5720 -0.0679
11 3 18 0.4010 0.0895
11 3 19 1.3842 -0.0565
11 3 20 -0.8881 0.0089
11 3 21 1.9446 -0.0166
11 4 11 2.6188 -0.0364
11 4 12 4.9730 0.0209
11 4 13 -0.6336 -0.0057
11 4 14 1.6637 -0.0445
11 4 15 -2.2282 -0.0158
11 4 16 -1.1702 0.0022
11 4 17 -1.8368 0.0547
11 4 18 -1.1806 0.0236
11 4 19 -0.6411 -0.0295
11 4 20 -0.8654 0.0184
11 4 21 0.2914 -0.0219
11 5 11 -0.9992 0.0022
11 5 12 -0.3685 0.0226
11 5 13 -1.9438 0.0119
11 5 14 2.3370 0.0198
11 5 15 0.2165 -0.0046
11 5 16 2.6914 0.0353
11 5 17 1.0656 -0.0109
11 5 18 1.7315 -0.1019
11 5 19 0.3605 0.0757
11 5 20 0.2257 -0.0578
11 6 11 2.8210 -0.0160
11 6 12 -0.3879 -0.0245
11 6 13 -1.4782 0.0196
11 6 14 -0.6278 -0.0025
11 6 15 -1.8865 0.0428
11 6 16 -1.8722 -0.0114
11 6 17 -1.9499 -0.0310
11 6 18 0.3504 0.0336
11 6 19 -0.5893 0.1058
11 7 11 1.4614 0.0194
11 7 12 0.1942 0.0071
11 7 13 1.8989 0.0026
11 7 14 1.8281 -0.0961
11 7 15 2.3209 0.0668
11 7 16 0.7386 -0.0261
11 7 17 0.3968 0.0307
11 8 11 -0.7541 0.0072
11 8 12 -1.9887 -0.0516
11 8 13 -1.1919 0.0381
11 8 14 -2.4426 -0.0650
11 8 15 -0.3493 0.0221
11 9 11 1.5663 -0.0097
11 9 12 1.8587 0.0412
11 9 13 0.9397 0.1257
12 0 12 1.0005 -0.2878
12 0 14 -3.5059 -0.1817
12 0 16 -3.1872 0.1785
12 0 18 -0.6993 0.0716
12 1 12 2.4297 0.2034
12 1 13 1.9924 0.2493
12 1 14 3.0975 -0.0385
12 1 15 2.9811 -0.0407
12 1 16 0.0067 0.0400
12 1 17 1.0051 0.0216
12 1 18 -1.4844 -0.0212
12 1 19 -0.0143 -0.0078
12 1 20 -0.3391 0.0018
12 1 21 -0.6495 0.0143
12 2 12 -1.1890 0.0149
12 2 13 -4.4586 -0.1148
12 2 14 -2.0080 0.0117
12 2 15 -1.4896 -0.1259
12 2 16 0.0145 -0.0712
12 2 17 1.6761 -0.0282
12 2 18 -0.2287 0.0088
12 2 19 1.2538 0.1427
12 2 20 -0.3692 -0.0479
12 2 21 0.5063 0.0255
12 3 12 5.0868 -0.0152
12 3 13 1.3019 -0.0173
12 3 14 2.0343 0.0491
12 3 15 -0.6962 0.0390
12 3 16 -0.9394 0.0549
12 3 17 -1.0575 -0.0043
12 3 18 -1.4176 0.0072
12 3 19 0.5340 -0.0880
12 3 20 -1.4311 -0.0423
12 4 12 -0.4956 0.0098
12 4 13 -2.6511 0.0255
12 4 14 1.3451 0.0216
12 4 15 0.2107 0.0513
12 4 16 2.0144 -0.0424
12 4 17 1.2973 0.0014
12 4 18 0.7583 -0.0243
12 4 19 1.0186 0.0147
12 4 20 0.0212 0.0733
12 5 12 1.3275 -0.0070
12 5 13 -1.5991 -0.0135
12 5 14 0.5615 0.0119
12 5 15 -2.2884 -0.0699
12 5 16 -0.6912 0.0184
12 5 17 -1.8330 0.0336
12 5 18 -0.8271 -0.0572
12 5 19 -0.1986 0.1250
12 6 12 -0.2639 0.0146
12 6 13 0.2526 -0.0178
12 6 14 1.9892 -0.0413
12 6 15 0.9960 -0.0035
12 6 16 1.7019 0.0473
12 6 17 0.3528 -0.0231
12 7 12 -1.8374 0.0174
12 7 13 -1.0273 0.0158
12 7 14 -1.4864 -0.0235
12 7 15 -1.2016 0.0951
12 7 16 -0.7830 -0.0804
12 8 12 1.0018 0.0080
12 8 13 1.8158 0.0767
12 8 14 0.1081 -0.0681
13 0 13 1.8971 0.5647
13 0 15 3.5752 -0.3846
13 0 17 1.7782 -0.0741
13 0 19 -0.0375 -0.1144
13 1 13 -3.0057 0.0082
13 1 14 -2.7396 -0.0499
13 1 15 -1.5733 0.0448
13 1 16 -1.8885 0.1030
13 1 17 1.1047 -0.0583
13 1 18 -0.4173 -0.0330
13 1 19 0.5932 0.0558
13 1 20 0.2779 -0.0150
13 2 13 1.8131 -0.0159
13 2 14 3.3051 0.1328
13 2 15 0.8693 0.0720
13 2 16 -0.2757 0.0661
13 2 17 -0.0748 0.0273
13 2 18 -1.4900 -0.1565
13 2 19 0.3484 0.0151
13 2 20 -0.1525 -0.1772
13 3 13 -3.4578 -0.0078
13 3 14 -0.2722 -0.0181
13 3 15 -0.6733 -0.0311
13 3 16 1.1171 -0.0445
13 3 17 1.2949 0.0333
13 3 18 0.2070 0.0701
13 3 19 1.1152 0.1421
13 4 13 -0.5972 0.0008
13 4 14 0.7910 -0.0977
13 4 15 -1.5937 0.0012
13 4 16 -0.6842 -0.0540
13 4 17 -1.1037 0.0685
13 4 18 -1.1449 -0.0755
13 5 13 -0.7920 -0.0257
13 5 14 1.9179 0.0463
13 5 15 0.0580 -0.0098
13 5 16 1.4511 0.0530
13 5 17 0.7063 0.0464
13 6 13 -1.1742 0.0186
13 6 14 -0.0309 0.0485
13 6 15 -1.3928 -0.0330
13 6 16 -0.4567 0.0015
13 7 13 1.1513 -0.0118
13 7 14 0.8066 -0.0631
14 0 14 -3.0680 0.2166
14 0 16 -2.7060 0.3941
14 0 18 -0.6605 -0.0649
14 1 14 2.3086 -0.1516
14 1 15 2.4355 -0.2356
14 1 16 -0.1242 0.0346
14 1 17 1.0131 -0.0068
14 1 18 -0.9505 -0.0290
14 1 19 0.0948 0.0232
14 2 14 -1.3724 -0.0127
14 2 15 -1.4826 -0.0918
14 2 16 -0.3843 -0.0517
14 2 17 1.2391 0.1275
14 2 18 -0.0369 0.0225
14 3 14 2.1079 -0.0060
14 3 15 -0.4559 0.0067
14 3 16 -0.4288 -0.0518
14 3 17 -0.6610 -0.0074
14 3 18 -1.0832 -0.1842
14 4 14 1.1485 0.0064
14 4 15 -0.0023 0.1273
14 4 16 1.0424 -0.0402
14 4 17 0.7148 0.0907
14 5 14 0.3587 0.0378
14 5 15 -1.0751 -0.0774
14 5 16 -0.1635 -0.0607
14 6 14 0.9845 -0.0006
14 6 15 -0.1834 -0.0330
15 0 15 2.9032 -0.6729
15 0 17 1.2353 0.0462
15 1 15 -0.6387 0.0934
15 1 16 -1.5870 0.1428
15 1 17 0.7700 -0.0108
15 2 15 0.9081 0.0288
15 2 16 -0.2622 -0.0639
15 2 17 0.1073 -0.0179
15 3 15 -0.5572 0.0679
15 3 16 0.3779 0.0280
15 4 15 -0.7722 -0.0192
15 4 16 -0.2472 -0.1097
16 0 16 -1.4864 0.2658
16 1 16 -0.3793 -0.0286
0 0 0 0.0 0.0
;
_shelx_fab_checksum 9024
_olex2_exptl_crystal_mounting_method 'Mitegen mount + Paratone'
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.099
_oxdiff_exptl_absorpt_empirical_full_min 0.903
# start Validation Reply Form
_vrf_PLAT094_exp_131_tsb
;
PROBLEM: Ratio of Maximum / Minimum Residual Density .... 2.98 Report
RESPONSE: There is one large positive peak in the difference map between the
sulfur atoms of the disordered deuterated DMSO molecules. This is perhaps
indicative of a third position in the disorder model. Attempted modelling of
this lead to no better model for refinement.
;
#######################################################################
#
# 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_cmpd13_exp_136_tsb
_database_code_depnum_ccdc_archive 'CCDC 1922295'
loop_
_audit_author_name
_audit_author_address
'Christopher Richardson'
;University of Wollongong
Australia
;
_audit_update_record
;
2019-06-11 deposited with the CCDC. 2020-03-16 downloaded from the CCDC.
;
_audit_creation_date 2019-06-11
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number 2017/1
_chemical_name_common ?
_chemical_name_systematic
N,N'-Bis-(4,4'(dihydroxybenzophenylidene))ethylenediaminenickel(II)
_chemical_formula_moiety 'C28 H22 N2 Ni O6, 4(C H4 O)'
_chemical_formula_sum 'C32 H38 N2 Ni O10'
_chemical_formula_weight 669.35
_chemical_melting_point ?
_chemical_oxdiff_formula C32H38N2NiO10
_chemical_oxdiff_usercomment 'TSB 9_P from DMSO/acetone/methanol'
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'
_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.
;
_space_group_crystal_system monoclinic
_space_group_IT_number 14
_space_group_name_H-M_alt 'P 1 21/n 1'
_space_group_name_Hall '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
_cell_length_a 12.9739(3)
_cell_length_b 18.8657(3)
_cell_length_c 13.1912(2)
_cell_angle_alpha 90
_cell_angle_beta 97.9782(17)
_cell_angle_gamma 90
_cell_volume 3197.46(10)
_cell_formula_units_Z 4
_cell_measurement_reflns_used 17483
_cell_measurement_temperature 150.00(10)
_cell_measurement_theta_max 30.4310
_cell_measurement_theta_min 1.9550
_shelx_estimated_absorpt_T_max 0.835
_shelx_estimated_absorpt_T_min 0.732
_exptl_absorpt_coefficient_mu 0.666
_exptl_absorpt_correction_T_max 1.00000
_exptl_absorpt_correction_T_min 0.85218
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details ?
_exptl_crystal_colour 'clear orange'
_exptl_crystal_density_diffrn 1.390
_exptl_crystal_density_meas ?
_exptl_crystal_density_method ?
_exptl_crystal_description wedge
_exptl_crystal_F_000 1408
_exptl_crystal_recrystallization_method 'from methanol/DMSO'
_exptl_crystal_size_max 0.5
_exptl_crystal_size_mid 0.37
_exptl_crystal_size_min 0.28
_exptl_transmission_factor_max ?
_exptl_transmission_factor_min ?
_diffrn_reflns_av_R_equivalents 0.0280
_diffrn_reflns_av_unetI/netI 0.0231
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max 17
_diffrn_reflns_limit_h_min -17
_diffrn_reflns_limit_k_max 25
_diffrn_reflns_limit_k_min -25
_diffrn_reflns_limit_l_max 17
_diffrn_reflns_limit_l_min -18
_diffrn_reflns_number 44690
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full 25.242
_diffrn_reflns_theta_max 29.129
_diffrn_reflns_theta_min 1.896
_diffrn_ambient_environment N~2~
_diffrn_ambient_temperature 150.00(10)
_diffrn_detector 'HyPix Bantam HPC 3000'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):
# Type Start End Width t~exp~ \w \q \k \f Frames
#--------------------------------------------------------------------------
1 \w -16.00 110.00 0.50 12.00 -- 20.00 54.00 150.00 252
2 \w -19.50 110.00 0.50 12.00 -- 20.00 54.00 -60.00 259
3 \w -74.00 110.00 0.50 12.00 -- 20.00 54.00 90.00 368
4 \w -5.00 33.00 0.50 12.00 -- 20.00 54.00 90.00 76
5 \w 83.00 109.00 0.50 12.00 -- 20.00 54.00 90.00 52
6 \w -21.00 42.00 0.50 12.00 -- 20.00 54.00-180.00 126
7 \w -71.00 -38.00 0.50 12.00 -- 20.00 54.00 30.00 66
8 \w -9.00 110.00 0.50 12.00 -- 20.00 54.00 30.00 238
9 \w -58.00 -28.00 0.50 12.00 -- 20.00 54.00 120.00 60
10 \w 22.00 56.00 0.50 12.00 -- 20.00 54.00 120.00 68
11 \w -74.00 9.00 0.50 12.00 -- 20.00 54.00 150.00 166
;
_diffrn_measurement_device 'two-circle diffractometer'
_diffrn_measurement_device_type 'XtaLAB Mini II'
_diffrn_measurement_method '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999, Acta A55,543-557)'
_diffrn_orient_matrix_UB_11 -0.0181857000
_diffrn_orient_matrix_UB_12 -0.0354327000
_diffrn_orient_matrix_UB_13 0.0005196000
_diffrn_orient_matrix_UB_21 0.0082418000
_diffrn_orient_matrix_UB_22 0.0001966000
_diffrn_orient_matrix_UB_23 0.0542856000
_diffrn_orient_matrix_UB_31 -0.0514766000
_diffrn_orient_matrix_UB_32 0.0125747000
_diffrn_orient_matrix_UB_33 0.0004078000
_diffrn_radiation_monochromator graphite
_diffrn_radiation_probe x-ray
_diffrn_radiation_type MoK\a
_diffrn_radiation_wavelength 0.71073
_diffrn_source 'fine-focus sealed X-ray tube'
_diffrn_source_type 'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage 0.000
_reflns_Friedel_fraction_full .
_reflns_Friedel_fraction_max .
_reflns_number_gt 7326
_reflns_number_total 8605
_reflns_odcompleteness_completeness 99.97
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta 29.07
_reflns_special_details
;
Reflections were merged by SHELXL according to the crystal
class for the calculation of statistics and refinement.
_reflns_Friedel_fraction is defined as the number of unique
Friedel pairs measured divided by the number that would be
possible theoretically, ignoring centric projections and
systematic absences.
;
_reflns_threshold_expression 'I > 2\s(I)'
_computing_cell_refinement 'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection 'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction 'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics 'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material 'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement 'ShelXL (Sheldrick, 2015)'
_computing_structure_solution 'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max 1.058
_refine_diff_density_min -0.579
_refine_diff_density_rms 0.067
_refine_ls_extinction_coef .
_refine_ls_extinction_method none
_refine_ls_goodness_of_fit_ref 1.031
_refine_ls_hydrogen_treatment constr
_refine_ls_matrix_type full
_refine_ls_number_parameters 418
_refine_ls_number_reflns 8605
_refine_ls_number_restraints 0
_refine_ls_R_factor_all 0.0508
_refine_ls_R_factor_gt 0.0421
_refine_ls_restrained_S_all 1.031
_refine_ls_shift/su_max 0.003
_refine_ls_shift/su_mean 0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0617P)^2^+2.4358P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.1158
_refine_ls_wR_factor_ref 0.1212
_refine_special_details ?
_olex2_refinement_description
;
1. Fixed Uiso
At 1.2 times of:
All C(H) groups, H1M of O1M, All C(H,H) groups
At 1.5 times of:
All C(H,H,H) groups, H5 of O5, H4 of O4, H6 of O6, H3 of O3, H1E of O1E,
H1H of O1H, H1O of O1O
2.a Rotating group:
O1M(H1M)
2.b Secondary CH2 refined with riding coordinates:
C1(H1A,H1B), C28(H28A,H28B)
2.c Aromatic/amide H refined with riding coordinates:
C4(H4A), C5(H5A), C7(H7), C8(H8), C10(H10), C11(H11), C13(H13), C16(H16),
C18(H18), C19(H19), C23(H23), C24(H24), C26(H26), C27(H27)
2.d Idealised Me refined as rotating group:
C1E(H1EA,H1EB,H1EC), C1O(H1OA,H1OB,H1OC), C1M(H1MA,H1MB,H1MC), C1H(H1HA,H1HB,
H1HC)
2.e Idealised tetrahedral OH refined as rotating group:
O3(H3), O4(H4), O5(H5), O6(H6), O1E(H1E), O1O(H1O), O1H(H1H)
;
_atom_sites_solution_hydrogens mixed
_atom_sites_solution_primary dual
_atom_sites_solution_secondary ?
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
Ni1 Ni 0.34313(2) 0.24373(2) 0.53487(2) 0.02270(8) Uani 1 1 d . . . . .
O1 O 0.48605(10) 0.24168(6) 0.56422(11) 0.0275(3) Uani 1 1 d . . . . .
O2 O 0.36025(10) 0.15082(7) 0.49800(11) 0.0282(3) Uani 1 1 d . . . . .
O3 O 0.83218(11) 0.31455(8) 0.67387(14) 0.0421(4) Uani 1 1 d . . . . .
H3 H 0.841200 0.270452 0.675049 0.063 Uiso 1 1 calc GR . . . .
O4 O 0.31932(15) 0.64118(8) 0.79743(12) 0.0430(4) Uani 1 1 d . . . . .
H4 H 0.321106 0.675389 0.756960 0.064 Uiso 1 1 calc GR . . . .
O5 O -0.28587(11) 0.24644(7) 0.33093(12) 0.0336(3) Uani 1 1 d . . . . .
H5 H -0.324274 0.226660 0.368766 0.050 Uiso 1 1 calc GR . . . .
O6 O 0.27831(11) -0.08271(7) 0.38397(12) 0.0343(3) Uani 1 1 d . . . . .
H6 H 0.342924 -0.083155 0.383099 0.051 Uiso 1 1 calc GR . . . .
N1 N 0.33159(12) 0.33572(8) 0.58274(12) 0.0252(3) Uani 1 1 d . . . . .
N2 N 0.20018(12) 0.24405(8) 0.49677(12) 0.0249(3) Uani 1 1 d . . . . .
C1 C 0.22201(15) 0.35340(10) 0.59106(17) 0.0333(4) Uani 1 1 d . . . . .
H1A H 0.211074 0.405273 0.585550 0.040 Uiso 1 1 calc R . . . .
H1B H 0.203846 0.337358 0.657807 0.040 Uiso 1 1 calc R . . . .
C2 C 0.40569(14) 0.38021(9) 0.61610(13) 0.0234(3) Uani 1 1 d . . . . .
C3 C 0.37904(14) 0.45008(9) 0.66005(13) 0.0247(3) Uani 1 1 d . . . . .
C4 C 0.35711(15) 0.45304(9) 0.76008(14) 0.0263(3) Uani 1 1 d . . . . .
H4A H 0.355790 0.410473 0.798360 0.032 Uiso 1 1 calc R . . . .
C5 C 0.33707(16) 0.51728(10) 0.80501(14) 0.0304(4) Uani 1 1 d . . . . .
H5A H 0.322983 0.518638 0.873758 0.036 Uiso 1 1 calc R . . . .
C6 C 0.33774(16) 0.57955(10) 0.74875(15) 0.0303(4) Uani 1 1 d . . . . .
C7 C 0.35705(18) 0.57713(10) 0.64774(16) 0.0346(4) Uani 1 1 d . . . . .
H7 H 0.356168 0.619538 0.608808 0.042 Uiso 1 1 calc R . . . .
C8 C 0.37770(17) 0.51245(10) 0.60361(15) 0.0331(4) Uani 1 1 d . . . . .
H8 H 0.390931 0.510952 0.534600 0.040 Uiso 1 1 calc R . . . .
C9 C 0.51506(14) 0.36300(9) 0.61989(13) 0.0235(3) Uani 1 1 d . . . . .
C10 C 0.59229(15) 0.41380(10) 0.65586(14) 0.0280(4) Uani 1 1 d . . . . .
H10 H 0.570827 0.460479 0.670015 0.034 Uiso 1 1 calc R . . . .
C11 C 0.69655(16) 0.39831(10) 0.67103(16) 0.0316(4) Uani 1 1 d . . . . .
H11 H 0.746259 0.433985 0.693295 0.038 Uiso 1 1 calc R . . . .
C12 C 0.72865(15) 0.32900(11) 0.65317(15) 0.0304(4) Uani 1 1 d . . . . .
C13 C 0.65640(14) 0.27788(10) 0.61657(15) 0.0281(4) Uani 1 1 d . . . . .
H13 H 0.679429 0.231406 0.603418 0.034 Uiso 1 1 calc R . . . .
C14 C 0.54933(14) 0.29365(9) 0.59851(13) 0.0240(3) Uani 1 1 d . . . . .
C15 C 0.28685(13) 0.10465(9) 0.46516(13) 0.0233(3) Uani 1 1 d . . . . .
C16 C 0.31938(14) 0.03532(9) 0.44441(15) 0.0270(4) Uani 1 1 d . . . . .
H16 H 0.391438 0.024062 0.455297 0.032 Uiso 1 1 calc R . . . .
C17 C 0.24804(15) -0.01641(9) 0.40852(14) 0.0264(3) Uani 1 1 d . . . . .
C18 C 0.14116(15) -0.00203(10) 0.39530(15) 0.0280(4) Uani 1 1 d . . . . .
H18 H 0.092007 -0.038190 0.373731 0.034 Uiso 1 1 calc R . . . .
C19 C 0.10872(14) 0.06561(10) 0.41422(14) 0.0253(3) Uani 1 1 d . . . . .
H19 H 0.036267 0.075632 0.403879 0.030 Uiso 1 1 calc R . . . .
C20 C 0.17896(13) 0.12082(9) 0.44844(13) 0.0226(3) Uani 1 1 d . . . . .
C21 C 0.13977(14) 0.19157(9) 0.46179(13) 0.0236(3) Uani 1 1 d . . . . .
C22 C 0.02634(14) 0.20523(9) 0.42973(13) 0.0243(3) Uani 1 1 d . . . . .
C23 C -0.04871(14) 0.18208(10) 0.48821(14) 0.0278(4) Uani 1 1 d . . . . .
H23 H -0.027913 0.157366 0.550433 0.033 Uiso 1 1 calc R . . . .
C24 C -0.15361(15) 0.19484(10) 0.45632(14) 0.0279(4) Uani 1 1 d . . . . .
H24 H -0.204392 0.178209 0.496019 0.034 Uiso 1 1 calc R . . . .
C25 C -0.18405(14) 0.23194(9) 0.36629(15) 0.0260(3) Uani 1 1 d . . . . .
C26 C -0.10963(15) 0.25580(10) 0.30738(15) 0.0278(4) Uani 1 1 d . . . . .
H26 H -0.130513 0.281347 0.245900 0.033 Uiso 1 1 calc R . . . .
C27 C -0.00535(15) 0.24212(10) 0.33880(14) 0.0267(4) Uani 1 1 d . . . . .
H27 H 0.045189 0.257928 0.298240 0.032 Uiso 1 1 calc R . . . .
C28 C 0.15557(16) 0.31602(10) 0.50486(18) 0.0348(4) Uani 1 1 d . . . . .
H28A H 0.082831 0.312673 0.519233 0.042 Uiso 1 1 calc R . . . .
H28B H 0.156051 0.342323 0.439991 0.042 Uiso 1 1 calc R . . . .
O1E O 0.86593(15) 0.17659(9) 0.71262(13) 0.0501(4) Uani 1 1 d . . . . .
H1E H 0.819212 0.149051 0.685445 0.075 Uiso 1 1 calc GR . . . .
C1E C 0.8845(4) 0.1640(2) 0.8168(2) 0.0885(12) Uani 1 1 d . . . . .
H1EA H 0.820869 0.173016 0.846995 0.133 Uiso 1 1 calc GR . . . .
H1EB H 0.940027 0.195398 0.848311 0.133 Uiso 1 1 calc GR . . . .
H1EC H 0.905756 0.114489 0.828995 0.133 Uiso 1 1 calc GR . . . .
O1O O 0.47897(13) -0.08473(10) 0.37222(15) 0.0503(4) Uani 1 1 d . . . . .
H1O H 0.521356 -0.112105 0.406592 0.075 Uiso 1 1 calc GR . . . .
C1O C 0.5159(3) -0.06715(17) 0.2818(2) 0.0663(8) Uani 1 1 d . . . . .
H1OA H 0.506135 -0.107415 0.234530 0.099 Uiso 1 1 calc GR . . . .
H1OB H 0.590067 -0.055545 0.296306 0.099 Uiso 1 1 calc GR . . . .
H1OC H 0.477459 -0.026074 0.250737 0.099 Uiso 1 1 calc GR . . . .
O1M O 0.96574(18) 0.41357(14) 0.59167(19) 0.0725(6) Uani 1 1 d . . . . .
H1M H 0.930166 0.389100 0.629603 0.087 Uiso 1 1 d GR . . . .
C1M C 0.9048(3) 0.4256(2) 0.4956(3) 0.0835(11) Uani 1 1 d . . . . .
H1MA H 0.946156 0.451533 0.450958 0.125 Uiso 1 1 calc GR . . . .
H1MB H 0.843279 0.453617 0.505241 0.125 Uiso 1 1 calc GR . . . .
H1MC H 0.882792 0.380089 0.463957 0.125 Uiso 1 1 calc GR . . . .
O1H O -0.42023(13) 0.17633(10) 0.41426(14) 0.0501(4) Uani 1 1 d . . . . .
H1H H -0.464449 0.187685 0.452234 0.075 Uiso 1 1 calc GR . . . .
C1H C -0.4544(2) 0.11670(15) 0.3577(2) 0.0506(6) Uani 1 1 d . . . . .
H1HA H -0.415289 0.111896 0.299656 0.076 Uiso 1 1 calc GR . . . .
H1HB H -0.528730 0.121586 0.332311 0.076 Uiso 1 1 calc GR . . . .
H1HC H -0.443396 0.074528 0.401235 0.076 Uiso 1 1 calc GR . . . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Ni1 0.02103(12) 0.01657(11) 0.03022(13) -0.00370(8) 0.00258(8) 0.00173(8)
O1 0.0226(6) 0.0196(6) 0.0401(7) -0.0088(5) 0.0035(5) 0.0005(5)
O2 0.0202(6) 0.0195(6) 0.0441(7) -0.0071(5) 0.0018(5) 0.0012(5)
O3 0.0263(7) 0.0319(8) 0.0654(10) -0.0102(7) -0.0029(7) -0.0019(6)
O4 0.0668(11) 0.0232(7) 0.0386(8) -0.0049(6) 0.0059(7) 0.0134(7)
O5 0.0239(7) 0.0295(7) 0.0463(8) 0.0051(6) 0.0011(6) 0.0027(5)
O6 0.0315(7) 0.0185(6) 0.0517(9) -0.0065(6) 0.0016(6) 0.0004(5)
N1 0.0243(7) 0.0199(7) 0.0311(7) -0.0031(6) 0.0033(6) 0.0033(5)
N2 0.0243(7) 0.0192(7) 0.0311(7) -0.0036(5) 0.0039(6) 0.0029(5)
C1 0.0267(9) 0.0258(9) 0.0468(11) -0.0101(8) 0.0029(8) 0.0053(7)
C2 0.0292(8) 0.0174(7) 0.0238(8) -0.0006(6) 0.0043(6) 0.0025(6)
C3 0.0281(9) 0.0181(7) 0.0278(8) -0.0020(6) 0.0028(7) 0.0025(6)
C4 0.0316(9) 0.0195(8) 0.0278(8) 0.0016(6) 0.0038(7) 0.0027(7)
C5 0.0390(10) 0.0263(9) 0.0254(8) -0.0022(7) 0.0033(7) 0.0059(8)
C6 0.0357(10) 0.0209(8) 0.0334(9) -0.0037(7) 0.0018(7) 0.0064(7)
C7 0.0499(12) 0.0202(8) 0.0340(10) 0.0035(7) 0.0062(8) 0.0049(8)
C8 0.0495(12) 0.0230(9) 0.0281(9) 0.0018(7) 0.0099(8) 0.0054(8)
C9 0.0273(8) 0.0202(8) 0.0232(8) -0.0018(6) 0.0038(6) 0.0000(6)
C10 0.0340(9) 0.0204(8) 0.0294(8) -0.0037(6) 0.0040(7) -0.0026(7)
C11 0.0309(9) 0.0250(9) 0.0382(10) -0.0069(7) 0.0023(8) -0.0065(7)
C12 0.0257(9) 0.0299(9) 0.0348(9) -0.0047(7) 0.0015(7) -0.0013(7)
C13 0.0253(8) 0.0227(8) 0.0362(9) -0.0064(7) 0.0036(7) 0.0004(7)
C14 0.0245(8) 0.0209(8) 0.0266(8) -0.0038(6) 0.0041(6) -0.0011(6)
C15 0.0231(8) 0.0184(7) 0.0282(8) -0.0013(6) 0.0029(6) 0.0000(6)
C16 0.0237(8) 0.0193(8) 0.0373(9) -0.0015(7) 0.0021(7) 0.0011(6)
C17 0.0296(9) 0.0179(8) 0.0311(9) 0.0001(6) 0.0025(7) 0.0005(7)
C18 0.0281(9) 0.0221(8) 0.0331(9) -0.0009(7) 0.0017(7) -0.0042(7)
C19 0.0224(8) 0.0238(8) 0.0293(8) -0.0010(6) 0.0016(6) -0.0009(6)
C20 0.0225(8) 0.0207(8) 0.0245(8) 0.0000(6) 0.0029(6) 0.0010(6)
C21 0.0241(8) 0.0219(8) 0.0248(8) 0.0001(6) 0.0038(6) 0.0013(6)
C22 0.0231(8) 0.0210(8) 0.0287(8) -0.0027(6) 0.0033(6) 0.0015(6)
C23 0.0272(9) 0.0269(9) 0.0298(9) 0.0030(7) 0.0051(7) 0.0025(7)
C24 0.0261(9) 0.0265(9) 0.0325(9) 0.0004(7) 0.0085(7) 0.0005(7)
C25 0.0242(8) 0.0182(7) 0.0347(9) -0.0037(6) 0.0009(7) 0.0006(6)
C26 0.0298(9) 0.0246(8) 0.0280(8) 0.0027(7) 0.0007(7) 0.0004(7)
C27 0.0274(9) 0.0257(8) 0.0272(8) 0.0002(7) 0.0048(7) -0.0017(7)
C28 0.0280(9) 0.0228(9) 0.0516(12) -0.0081(8) -0.0014(8) 0.0070(7)
O1E 0.0572(11) 0.0404(9) 0.0482(9) -0.0056(7) -0.0086(8) -0.0044(8)
C1E 0.118(3) 0.100(3) 0.0425(16) -0.0080(17) -0.0059(18) -0.020(2)
O1O 0.0382(9) 0.0487(10) 0.0650(11) 0.0173(8) 0.0106(8) 0.0144(7)
C1O 0.084(2) 0.0552(17) 0.0626(18) -0.0007(14) 0.0193(16) 0.0123(16)
O1M 0.0601(13) 0.0784(16) 0.0795(15) 0.0016(12) 0.0114(11) -0.0112(11)
C1M 0.085(3) 0.089(3) 0.074(2) 0.003(2) 0.0029(19) -0.004(2)
O1H 0.0390(9) 0.0591(11) 0.0566(10) -0.0216(9) 0.0217(8) -0.0130(8)
C1H 0.0519(14) 0.0507(14) 0.0513(14) -0.0093(11) 0.0143(11) -0.0145(12)
_geom_special_details
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
Ni1 O1 1.8413(13) . ?
Ni1 O2 1.8407(13) . ?
Ni1 N1 1.8599(15) . ?
Ni1 N2 1.8529(16) . ?
O1 C14 1.318(2) . ?
O2 C15 1.319(2) . ?
O3 H3 0.8400 . ?
O3 C12 1.361(2) . ?
O4 H4 0.8400 . ?
O4 C6 1.365(2) . ?
O5 H5 0.8400 . ?
O5 C25 1.366(2) . ?
O6 H6 0.8400 . ?
O6 C17 1.363(2) . ?
N1 C1 1.479(2) . ?
N1 C2 1.306(2) . ?
N2 C21 1.306(2) . ?
N2 C28 1.486(2) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C28 1.504(3) . ?
C2 C3 1.500(2) . ?
C2 C9 1.450(2) . ?
C3 C4 1.389(3) . ?
C3 C8 1.391(3) . ?
C4 H4A 0.9500 . ?
C4 C5 1.389(2) . ?
C5 H5A 0.9500 . ?
C5 C6 1.390(3) . ?
C6 C7 1.390(3) . ?
C7 H7 0.9500 . ?
C7 C8 1.394(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.420(2) . ?
C9 C14 1.423(2) . ?
C10 H10 0.9500 . ?
C10 C11 1.371(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.402(3) . ?
C12 C13 1.384(3) . ?
C13 H13 0.9500 . ?
C13 C14 1.408(2) . ?
C15 C16 1.413(2) . ?
C15 C20 1.420(2) . ?
C16 H16 0.9500 . ?
C16 C17 1.383(2) . ?
C17 C18 1.400(3) . ?
C18 H18 0.9500 . ?
C18 C19 1.377(3) . ?
C19 H19 0.9500 . ?
C19 C20 1.416(2) . ?
C20 C21 1.448(2) . ?
C21 C22 1.496(2) . ?
C22 C23 1.394(3) . ?
C22 C27 1.398(3) . ?
C23 H23 0.9500 . ?
C23 C24 1.389(3) . ?
C24 H24 0.9500 . ?
C24 C25 1.388(3) . ?
C25 C26 1.395(3) . ?
C26 H26 0.9500 . ?
C26 C27 1.383(3) . ?
C27 H27 0.9500 . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
O1E H1E 0.8400 . ?
O1E C1E 1.383(4) . ?
C1E H1EA 0.9800 . ?
C1E H1EB 0.9800 . ?
C1E H1EC 0.9800 . ?
O1O H1O 0.8400 . ?
O1O C1O 1.385(4) . ?
C1O H1OA 0.9800 . ?
C1O H1OB 0.9800 . ?
C1O H1OC 0.9800 . ?
O1M H1M 0.8606 . ?
O1M C1M 1.416(4) . ?
C1M H1MA 0.9800 . ?
C1M H1MB 0.9800 . ?
C1M H1MC 0.9800 . ?
O1H H1H 0.8400 . ?
O1H C1H 1.388(3) . ?
C1H H1HA 0.9800 . ?
C1H H1HB 0.9800 . ?
C1H H1HC 0.9800 . ?
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
O1 Ni1 N1 94.26(6) . . ?
O1 Ni1 N2 176.30(6) . . ?
O2 Ni1 O1 83.15(5) . . ?
O2 Ni1 N1 175.27(6) . . ?
O2 Ni1 N2 94.84(6) . . ?
N2 Ni1 N1 87.96(6) . . ?
C14 O1 Ni1 128.16(11) . . ?
C15 O2 Ni1 127.43(11) . . ?
C12 O3 H3 109.5 . . ?
C6 O4 H4 109.5 . . ?
C25 O5 H5 109.5 . . ?
C17 O6 H6 109.5 . . ?
C1 N1 Ni1 111.04(12) . . ?
C2 N1 Ni1 128.61(13) . . ?
C2 N1 C1 120.02(15) . . ?
C21 N2 Ni1 128.47(12) . . ?
C21 N2 C28 119.82(16) . . ?
C28 N2 Ni1 111.64(12) . . ?
N1 C1 H1A 110.3 . . ?
N1 C1 H1B 110.3 . . ?
N1 C1 C28 107.11(15) . . ?
H1A C1 H1B 108.5 . . ?
C28 C1 H1A 110.3 . . ?
C28 C1 H1B 110.3 . . ?
N1 C2 C3 119.79(16) . . ?
N1 C2 C9 122.61(15) . . ?
C9 C2 C3 117.43(15) . . ?
C4 C3 C2 119.42(15) . . ?
C4 C3 C8 119.04(16) . . ?
C8 C3 C2 121.53(16) . . ?
C3 C4 H4A 119.5 . . ?
C3 C4 C5 121.02(17) . . ?
C5 C4 H4A 119.5 . . ?
C4 C5 H5A 120.2 . . ?
C4 C5 C6 119.60(17) . . ?
C6 C5 H5A 120.2 . . ?
O4 C6 C5 117.00(18) . . ?
O4 C6 C7 123.06(18) . . ?
C5 C6 C7 119.94(17) . . ?
C6 C7 H7 120.0 . . ?
C6 C7 C8 119.98(18) . . ?
C8 C7 H7 120.0 . . ?
C3 C8 C7 120.38(17) . . ?
C3 C8 H8 119.8 . . ?
C7 C8 H8 119.8 . . ?
C10 C9 C2 120.15(16) . . ?
C10 C9 C14 117.49(16) . . ?
C14 C9 C2 122.04(16) . . ?
C9 C10 H10 118.6 . . ?
C11 C10 C9 122.77(17) . . ?
C11 C10 H10 118.6 . . ?
C10 C11 H11 120.5 . . ?
C10 C11 C12 118.96(17) . . ?
C12 C11 H11 120.5 . . ?
O3 C12 C11 117.46(17) . . ?
O3 C12 C13 122.16(18) . . ?
C13 C12 C11 120.38(18) . . ?
C12 C13 H13 119.5 . . ?
C12 C13 C14 121.08(17) . . ?
C14 C13 H13 119.5 . . ?
O1 C14 C9 123.73(16) . . ?
O1 C14 C13 117.00(16) . . ?
C13 C14 C9 119.26(16) . . ?
O2 C15 C16 116.99(15) . . ?
O2 C15 C20 124.09(15) . . ?
C16 C15 C20 118.91(16) . . ?
C15 C16 H16 119.5 . . ?
C17 C16 C15 121.07(17) . . ?
C17 C16 H16 119.5 . . ?
O6 C17 C16 121.85(17) . . ?
O6 C17 C18 117.46(16) . . ?
C16 C17 C18 120.69(17) . . ?
C17 C18 H18 120.7 . . ?
C19 C18 C17 118.63(17) . . ?
C19 C18 H18 120.7 . . ?
C18 C19 H19 118.7 . . ?
C18 C19 C20 122.69(17) . . ?
C20 C19 H19 118.7 . . ?
C15 C20 C21 122.32(15) . . ?
C19 C20 C15 117.94(16) . . ?
C19 C20 C21 119.71(15) . . ?
N2 C21 C20 122.55(16) . . ?
N2 C21 C22 119.19(16) . . ?
C20 C21 C22 118.21(15) . . ?
C23 C22 C21 121.67(16) . . ?
C23 C22 C27 119.07(16) . . ?
C27 C22 C21 119.26(16) . . ?
C22 C23 H23 119.7 . . ?
C24 C23 C22 120.58(17) . . ?
C24 C23 H23 119.7 . . ?
C23 C24 H24 120.1 . . ?
C25 C24 C23 119.81(17) . . ?
C25 C24 H24 120.1 . . ?
O5 C25 C24 122.68(17) . . ?
O5 C25 C26 117.15(17) . . ?
C24 C25 C26 120.16(17) . . ?
C25 C26 H26 120.1 . . ?
C27 C26 C25 119.78(17) . . ?
C27 C26 H26 120.1 . . ?
C22 C27 H27 119.7 . . ?
C26 C27 C22 120.59(17) . . ?
C26 C27 H27 119.7 . . ?
N2 C28 C1 107.15(15) . . ?
N2 C28 H28A 110.3 . . ?
N2 C28 H28B 110.3 . . ?
C1 C28 H28A 110.3 . . ?
C1 C28 H28B 110.3 . . ?
H28A C28 H28B 108.5 . . ?
C1E O1E H1E 109.5 . . ?
O1E C1E H1EA 109.5 . . ?
O1E C1E H1EB 109.5 . . ?
O1E C1E H1EC 109.5 . . ?
H1EA C1E H1EB 109.5 . . ?
H1EA C1E H1EC 109.5 . . ?
H1EB C1E H1EC 109.5 . . ?
C1O O1O H1O 109.5 . . ?
O1O C1O H1OA 109.5 . . ?
O1O C1O H1OB 109.5 . . ?
O1O C1O H1OC 109.5 . . ?
H1OA C1O H1OB 109.5 . . ?
H1OA C1O H1OC 109.5 . . ?
H1OB C1O H1OC 109.5 . . ?
C1M O1M H1M 109.2 . . ?
O1M C1M H1MA 109.5 . . ?
O1M C1M H1MB 109.5 . . ?
O1M C1M H1MC 109.5 . . ?
H1MA C1M H1MB 109.5 . . ?
H1MA C1M H1MC 109.5 . . ?
H1MB C1M H1MC 109.5 . . ?
C1H O1H H1H 109.5 . . ?
O1H C1H H1HA 109.5 . . ?
O1H C1H H1HB 109.5 . . ?
O1H C1H H1HC 109.5 . . ?
H1HA C1H H1HB 109.5 . . ?
H1HA C1H H1HC 109.5 . . ?
H1HB C1H H1HC 109.5 . . ?
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
O3 H3 O1E 0.84 1.85 2.677(2) 165.7 . yes
O4 H4 O5 0.84 1.89 2.711(2) 164.3 3_566 yes
O5 H5 O1H 0.84 1.74 2.555(2) 163.8 . yes
O6 H6 O1O 0.84 1.79 2.630(2) 176.2 . yes
O1E H1E O6 0.84 1.92 2.757(2) 174.7 3_656 yes
O1O H1O O2 0.84 1.99 2.801(2) 163.6 3_656 yes
O1M H1M O3 0.86 2.04 2.862(3) 160.8 . yes
O1H H1H O1 0.84 1.97 2.753(2) 153.9 1_455 yes
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
Ni1 O1 C14 C9 0.4(3) . . . . ?
Ni1 O1 C14 C13 178.95(13) . . . . ?
Ni1 O2 C15 C16 -178.13(13) . . . . ?
Ni1 O2 C15 C20 2.8(3) . . . . ?
Ni1 N1 C1 C28 -34.48(19) . . . . ?
Ni1 N1 C2 C3 -174.61(12) . . . . ?
Ni1 N1 C2 C9 0.6(3) . . . . ?
Ni1 N2 C21 C20 0.9(3) . . . . ?
Ni1 N2 C21 C22 -176.30(12) . . . . ?
Ni1 N2 C28 C1 -31.2(2) . . . . ?
O1 Ni1 O2 C15 178.07(16) . . . . ?
O1 Ni1 N1 C1 -168.71(13) . . . . ?
O1 Ni1 N1 C2 4.68(17) . . . . ?
O2 Ni1 O1 C14 178.79(16) . . . . ?
O2 Ni1 N2 C21 3.21(17) . . . . ?
O2 Ni1 N2 C28 -173.73(14) . . . . ?
O2 C15 C16 C17 -179.22(17) . . . . ?
O2 C15 C20 C19 -179.21(17) . . . . ?
O2 C15 C20 C21 3.0(3) . . . . ?
O3 C12 C13 C14 178.16(18) . . . . ?
O4 C6 C7 C8 178.5(2) . . . . ?
O5 C25 C26 C27 -179.39(16) . . . . ?
O6 C17 C18 C19 -176.51(17) . . . . ?
N1 Ni1 O1 C14 -5.19(16) . . . . ?
N1 Ni1 N2 C21 -172.97(17) . . . . ?
N1 Ni1 N2 C28 10.09(14) . . . . ?
N1 C1 C28 N2 41.3(2) . . . . ?
N1 C2 C3 C4 79.6(2) . . . . ?
N1 C2 C3 C8 -101.7(2) . . . . ?
N1 C2 C9 C10 179.29(17) . . . . ?
N1 C2 C9 C14 -7.3(3) . . . . ?
N2 Ni1 O2 C15 -5.05(16) . . . . ?
N2 Ni1 N1 C1 14.26(13) . . . . ?
N2 Ni1 N1 C2 -172.35(17) . . . . ?
N2 C21 C22 C23 -107.0(2) . . . . ?
N2 C21 C22 C27 73.1(2) . . . . ?
C1 N1 C2 C3 -1.7(3) . . . . ?
C1 N1 C2 C9 173.44(17) . . . . ?
C2 N1 C1 C28 151.48(18) . . . . ?
C2 C3 C4 C5 176.85(17) . . . . ?
C2 C3 C8 C7 -177.23(19) . . . . ?
C2 C9 C10 C11 173.18(18) . . . . ?
C2 C9 C14 O1 6.9(3) . . . . ?
C2 C9 C14 C13 -171.64(17) . . . . ?
C3 C2 C9 C10 -5.4(2) . . . . ?
C3 C2 C9 C14 167.96(16) . . . . ?
C3 C4 C5 C6 0.7(3) . . . . ?
C4 C3 C8 C7 1.5(3) . . . . ?
C4 C5 C6 O4 -178.89(18) . . . . ?
C4 C5 C6 C7 0.8(3) . . . . ?
C5 C6 C7 C8 -1.2(3) . . . . ?
C6 C7 C8 C3 0.1(3) . . . . ?
C8 C3 C4 C5 -1.9(3) . . . . ?
C9 C2 C3 C4 -95.8(2) . . . . ?
C9 C2 C3 C8 82.9(2) . . . . ?
C9 C10 C11 C12 -1.8(3) . . . . ?
C10 C9 C14 O1 -179.59(17) . . . . ?
C10 C9 C14 C13 1.9(3) . . . . ?
C10 C11 C12 O3 -176.77(19) . . . . ?
C10 C11 C12 C13 2.8(3) . . . . ?
C11 C12 C13 C14 -1.4(3) . . . . ?
C12 C13 C14 O1 -179.62(18) . . . . ?
C12 C13 C14 C9 -1.0(3) . . . . ?
C14 C9 C10 C11 -0.5(3) . . . . ?
C15 C16 C17 O6 177.15(17) . . . . ?
C15 C16 C17 C18 -2.3(3) . . . . ?
C15 C20 C21 N2 -4.8(3) . . . . ?
C15 C20 C21 C22 172.42(16) . . . . ?
C16 C15 C20 C19 1.7(3) . . . . ?
C16 C15 C20 C21 -176.12(17) . . . . ?
C16 C17 C18 C19 3.0(3) . . . . ?
C17 C18 C19 C20 -1.3(3) . . . . ?
C18 C19 C20 C15 -1.0(3) . . . . ?
C18 C19 C20 C21 176.85(17) . . . . ?
C19 C20 C21 N2 177.36(17) . . . . ?
C19 C20 C21 C22 -5.4(2) . . . . ?
C20 C15 C16 C17 -0.1(3) . . . . ?
C20 C21 C22 C23 75.7(2) . . . . ?
C20 C21 C22 C27 -104.3(2) . . . . ?
C21 N2 C28 C1 151.52(18) . . . . ?
C21 C22 C23 C24 -179.39(17) . . . . ?
C21 C22 C27 C26 -179.73(16) . . . . ?
C22 C23 C24 C25 -1.0(3) . . . . ?
C23 C22 C27 C26 0.3(3) . . . . ?
C23 C24 C25 O5 -179.76(17) . . . . ?
C23 C24 C25 C26 0.6(3) . . . . ?
C24 C25 C26 C27 0.2(3) . . . . ?
C25 C26 C27 C22 -0.7(3) . . . . ?
C27 C22 C23 C24 0.6(3) . . . . ?
C28 N2 C21 C20 177.66(17) . . . . ?
C28 N2 C21 C22 0.4(3) . . . . ?
_shelx_res_file
;
TITL exp_136_tsb_a.res in P2(1)/n
exp_136_tsb.res
created by SHELXL-2017/1 at 16:15:35 on 11-Jun-2019
REM Old TITL exp_136_TSB in P2(1)/n
REM SHELXT solution in P2(1)/n
REM R1 0.114, Rweak 0.005, Alpha 0.035, Orientation as input
REM Formula found by SHELXT: C33 N6 O5 Ni
CELL 0.71073 12.973897 18.865707 13.191244 90 97.9782 90
ZERR 4 0.00025 0.000326 0.000233 0 0.0017 0
LATT 1
SYMM 0.5-X,0.5+Y,0.5-Z
SFAC C H N Ni O
UNIT 128 152 8 4 40
EQIV $1 -X,1-Y,1-Z
EQIV $2 1-X,-Y,1-Z
EQIV $3 -1+X,+Y,+Z
L.S. 10
PLAN 10
SIZE 0.28 0.37 0.5
TEMP -123.15(10)
HTAB O3 O1E
HTAB O4 O5_$1
HTAB O5 O1H
HTAB O6 O1O
HTAB O1E O6_$2
HTAB O1O O2_$2
HTAB O1M O3
HTAB O1H O1_$3
BOND $H
CONF
LIST 4
fmap 2
acta
OMIT 0 5 2
OMIT -3 3 3
REM
REM
REM
WGHT 0.061700 2.435800
FVAR 1.05532
NI1 4 0.343127 0.243732 0.534869 11.00000 0.02103 0.01657 =
0.03022 -0.00370 0.00258 0.00173
O1 5 0.486049 0.241684 0.564216 11.00000 0.02265 0.01960 =
0.04009 -0.00884 0.00345 0.00052
O2 5 0.360245 0.150821 0.498004 11.00000 0.02015 0.01953 =
0.04413 -0.00707 0.00178 0.00116
O3 5 0.832176 0.314551 0.673874 11.00000 0.02631 0.03195 =
0.06538 -0.01025 -0.00287 -0.00194
AFIX 147
H3 2 0.841200 0.270452 0.675049 11.00000 -1.50000
AFIX 0
O4 5 0.319319 0.641175 0.797431 11.00000 0.06684 0.02319 =
0.03855 -0.00493 0.00590 0.01339
AFIX 147
H4 2 0.321106 0.675389 0.756960 11.00000 -1.50000
AFIX 0
O5 5 -0.285873 0.246436 0.330927 11.00000 0.02391 0.02954 =
0.04630 0.00506 0.00107 0.00273
AFIX 147
H5 2 -0.324274 0.226660 0.368766 11.00000 -1.50000
AFIX 0
O6 5 0.278311 -0.082710 0.383967 11.00000 0.03149 0.01853 =
0.05170 -0.00648 0.00156 0.00040
AFIX 147
H6 2 0.342924 -0.083155 0.383099 11.00000 -1.50000
AFIX 0
N1 3 0.331593 0.335721 0.582737 11.00000 0.02425 0.01994 =
0.03110 -0.00308 0.00330 0.00333
N2 3 0.200185 0.244049 0.496773 11.00000 0.02433 0.01924 =
0.03108 -0.00364 0.00390 0.00293
C1 1 0.222007 0.353404 0.591055 11.00000 0.02672 0.02584 =
0.04677 -0.01012 0.00287 0.00532
AFIX 23
H1A 2 0.211074 0.405273 0.585550 11.00000 -1.20000
H1B 2 0.203846 0.337358 0.657807 11.00000 -1.20000
AFIX 0
C2 1 0.405691 0.380212 0.616098 11.00000 0.02924 0.01744 =
0.02375 -0.00061 0.00429 0.00248
C3 1 0.379038 0.450081 0.660053 11.00000 0.02805 0.01805 =
0.02777 -0.00203 0.00282 0.00246
C4 1 0.357107 0.453035 0.760076 11.00000 0.03163 0.01952 =
0.02777 0.00164 0.00379 0.00268
AFIX 43
H4A 2 0.355790 0.410473 0.798360 11.00000 -1.20000
AFIX 0
C5 1 0.337066 0.517276 0.805008 11.00000 0.03902 0.02632 =
0.02544 -0.00221 0.00332 0.00586
AFIX 43
H5A 2 0.322983 0.518638 0.873758 11.00000 -1.20000
AFIX 0
C6 1 0.337745 0.579552 0.748750 11.00000 0.03566 0.02087 =
0.03343 -0.00366 0.00184 0.00643
C7 1 0.357049 0.577126 0.647742 11.00000 0.04986 0.02019 =
0.03397 0.00355 0.00624 0.00495
AFIX 43
H7 2 0.356168 0.619538 0.608808 11.00000 -1.20000
AFIX 0
C8 1 0.377697 0.512453 0.603615 11.00000 0.04946 0.02296 =
0.02809 0.00181 0.00989 0.00538
AFIX 43
H8 2 0.390931 0.510952 0.534600 11.00000 -1.20000
AFIX 0
C9 1 0.515059 0.362998 0.619889 11.00000 0.02730 0.02024 =
0.02318 -0.00180 0.00377 0.00003
C10 1 0.592290 0.413795 0.655861 11.00000 0.03402 0.02045 =
0.02939 -0.00370 0.00396 -0.00260
AFIX 43
H10 2 0.570827 0.460479 0.670015 11.00000 -1.20000
AFIX 0
C11 1 0.696550 0.398313 0.671032 11.00000 0.03091 0.02499 =
0.03818 -0.00691 0.00235 -0.00645
AFIX 43
H11 2 0.746259 0.433985 0.693295 11.00000 -1.20000
AFIX 0
C12 1 0.728650 0.329001 0.653170 11.00000 0.02568 0.02992 =
0.03485 -0.00467 0.00153 -0.00131
C13 1 0.656403 0.277882 0.616568 11.00000 0.02527 0.02266 =
0.03622 -0.00640 0.00363 0.00045
AFIX 43
H13 2 0.679429 0.231406 0.603418 11.00000 -1.20000
AFIX 0
C14 1 0.549330 0.293646 0.598506 11.00000 0.02452 0.02091 =
0.02657 -0.00376 0.00406 -0.00112
C15 1 0.286854 0.104649 0.465155 11.00000 0.02310 0.01843 =
0.02825 -0.00127 0.00286 -0.00001
C16 1 0.319379 0.035321 0.444412 11.00000 0.02371 0.01927 =
0.03730 -0.00153 0.00206 0.00109
AFIX 43
H16 2 0.391438 0.024062 0.455297 11.00000 -1.20000
AFIX 0
C17 1 0.248037 -0.016410 0.408525 11.00000 0.02959 0.01790 =
0.03114 0.00010 0.00254 0.00053
C18 1 0.141156 -0.002034 0.395304 11.00000 0.02809 0.02212 =
0.03305 -0.00089 0.00169 -0.00421
AFIX 43
H18 2 0.092007 -0.038190 0.373731 11.00000 -1.20000
AFIX 0
C19 1 0.108725 0.065607 0.414218 11.00000 0.02238 0.02380 =
0.02931 -0.00102 0.00164 -0.00093
AFIX 43
H19 2 0.036267 0.075632 0.403879 11.00000 -1.20000
AFIX 0
C20 1 0.178964 0.120818 0.448445 11.00000 0.02248 0.02068 =
0.02454 -0.00004 0.00288 0.00097
C21 1 0.139773 0.191574 0.461789 11.00000 0.02413 0.02191 =
0.02481 0.00007 0.00384 0.00127
C22 1 0.026343 0.205230 0.429730 11.00000 0.02306 0.02099 =
0.02872 -0.00272 0.00326 0.00146
C23 1 -0.048707 0.182084 0.488210 11.00000 0.02718 0.02691 =
0.02975 0.00297 0.00510 0.00251
AFIX 43
H23 2 -0.027913 0.157366 0.550433 11.00000 -1.20000
AFIX 0
C24 1 -0.153608 0.194836 0.456322 11.00000 0.02613 0.02646 =
0.03251 0.00036 0.00849 0.00047
AFIX 43
H24 2 -0.204392 0.178209 0.496019 11.00000 -1.20000
AFIX 0
C25 1 -0.184054 0.231942 0.366291 11.00000 0.02424 0.01816 =
0.03470 -0.00373 0.00089 0.00058
C26 1 -0.109629 0.255797 0.307381 11.00000 0.02975 0.02460 =
0.02802 0.00271 0.00066 0.00037
AFIX 43
H26 2 -0.130513 0.281347 0.245900 11.00000 -1.20000
AFIX 0
C27 1 -0.005350 0.242120 0.338798 11.00000 0.02742 0.02571 =
0.02720 0.00020 0.00479 -0.00174
AFIX 43
H27 2 0.045189 0.257928 0.298240 11.00000 -1.20000
AFIX 0
C28 1 0.155568 0.316019 0.504863 11.00000 0.02804 0.02275 =
0.05163 -0.00811 -0.00145 0.00696
AFIX 23
H28A 2 0.082831 0.312673 0.519233 11.00000 -1.20000
H28B 2 0.156051 0.342323 0.439991 11.00000 -1.20000
AFIX 0
O1E 5 0.865935 0.176593 0.712620 11.00000 0.05719 0.04038 =
0.04822 -0.00565 -0.00856 -0.00436
AFIX 147
H1E 2 0.819212 0.149051 0.685445 11.00000 -1.50000
AFIX 0
C1E 1 0.884499 0.163954 0.816819 11.00000 0.11776 0.10029 =
0.04255 -0.00797 -0.00588 -0.02031
AFIX 137
H1EA 2 0.820869 0.173016 0.846995 11.00000 -1.50000
H1EB 2 0.940027 0.195398 0.848311 11.00000 -1.50000
H1EC 2 0.905756 0.114489 0.828995 11.00000 -1.50000
AFIX 0
O1O 5 0.478972 -0.084725 0.372215 11.00000 0.03816 0.04867 =
0.06497 0.01726 0.01063 0.01439
AFIX 147
H1O 2 0.521356 -0.112105 0.406592 11.00000 -1.50000
AFIX 0
C1O 1 0.515855 -0.067155 0.281839 11.00000 0.08352 0.05521 =
0.06263 -0.00074 0.01927 0.01234
AFIX 137
H1OA 2 0.506135 -0.107415 0.234530 11.00000 -1.50000
H1OB 2 0.590067 -0.055545 0.296306 11.00000 -1.50000
H1OC 2 0.477459 -0.026074 0.250737 11.00000 -1.50000
AFIX 0
O1M 5 0.965737 0.413570 0.591671 11.00000 0.06011 0.07843 =
0.07953 0.00157 0.01140 -0.01125
AFIX 7
H1M 2 0.930166 0.389100 0.629603 11.00000 -1.20000
AFIX 0
C1M 1 0.904797 0.425631 0.495553 11.00000 0.08497 0.08902 =
0.07420 0.00265 0.00287 -0.00445
AFIX 137
H1MA 2 0.946156 0.451533 0.450958 11.00000 -1.50000
H1MB 2 0.843279 0.453617 0.505241 11.00000 -1.50000
H1MC 2 0.882792 0.380089 0.463957 11.00000 -1.50000
AFIX 0
O1H 5 -0.420235 0.176334 0.414261 11.00000 0.03898 0.05913 =
0.05655 -0.02163 0.02170 -0.01300
AFIX 147
H1H 2 -0.464449 0.187685 0.452234 11.00000 -1.50000
AFIX 0
C1H 1 -0.454426 0.116702 0.357709 11.00000 0.05191 0.05067 =
0.05135 -0.00927 0.01432 -0.01445
AFIX 137
H1HA 2 -0.415289 0.111896 0.299656 11.00000 -1.50000
H1HB 2 -0.528730 0.121586 0.332311 11.00000 -1.50000
H1HC 2 -0.443396 0.074528 0.401235 11.00000 -1.50000
AFIX 0
HKLF 4
REM exp_136_tsb_a.res in P2(1)/n
REM R1 = 0.0421 for 7326 Fo > 4sig(Fo) and 0.0508 for all 8605 data
REM 418 parameters refined using 0 restraints
END
WGHT 0.0621 2.3753
REM Highest difference peak 1.058, deepest hole -0.579, 1-sigma level 0.067
Q1 1 0.8221 0.1812 0.7587 11.00000 0.05 1.06
Q2 1 0.4927 -0.0471 0.1586 11.00000 0.05 0.88
Q3 1 0.3642 0.2474 0.4793 11.00000 0.05 0.71
Q4 1 0.4500 -0.1128 0.3239 11.00000 0.05 0.59
Q5 1 0.9168 0.4421 0.3809 11.00000 0.05 0.47
Q6 1 0.3209 0.2364 0.5982 11.00000 0.05 0.39
Q7 1 -0.1427 0.2396 0.3349 11.00000 0.05 0.39
Q8 1 0.3019 0.0691 0.4585 11.00000 0.05 0.37
Q9 1 0.1440 0.0979 0.4207 11.00000 0.05 0.36
Q10 1 0.3928 0.4152 0.6363 11.00000 0.05 0.36
;
_shelx_res_checksum 526
_olex2_exptl_crystal_mounting_method 'Mitegen mount + Paratone`'
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.111
_oxdiff_exptl_absorpt_empirical_full_min 0.914