#------------------------------------------------------------------------------
#$Date: 2022-08-07 01:27:25 +0300 (Sun, 07 Aug 2022) $
#$Revision: 277149 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/52/7245277.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7245277
loop_
_publ_author_name
'Kim, Gyeongwoo'
'Kim, Gyeongmin'
'Kim, Dongwon'
'Jung, Ok-Sang'
_publ_section_title
;
 Subtle metal(II) effects of 2D coordination networks on SCSC guest
 exchange
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D2CE00837H
_journal_year                    2022
_chemical_formula_sum            'C52 H53 N5 Ni O20'
_chemical_formula_weight         1126.70
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_method           SHELXL-2019/2
_audit_update_record
;
2022-06-15 deposited with the CCDC.	2022-08-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 115.467(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   20.708(4)
_cell_length_b                   12.244(2)
_cell_length_c                   22.873(4)
_cell_measurement_reflns_used    2903
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      17.30
_cell_measurement_theta_min      2.42
_cell_volume                     5235.9(16)
_computing_cell_refinement       'Bruker APEX4 software'
_computing_data_collection       'Bruker APEX4 software'
_computing_data_reduction        'Bruker APEX4 software'
_computing_molecular_graphics    ORTEP
_computing_publication_material  CIFTAB
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Photon II detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1626
_diffrn_reflns_av_unetI/netI     0.0990
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            73635
_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         26.000
_diffrn_reflns_theta_min         1.111
_diffrn_source                   'Ius Microfocus'
_exptl_absorpt_coefficient_mu    0.454
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6740
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.429
_exptl_crystal_description       block
_exptl_crystal_F_000             2352
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.070
_refine_diff_density_max         1.049
_refine_diff_density_min         -0.606
_refine_diff_density_rms         0.192
_refine_ls_extinction_coef       0.0100(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     897
_refine_ls_number_reflns         10295
_refine_ls_number_restraints     1983
_refine_ls_restrained_S_all      0.975
_refine_ls_R_factor_all          0.1786
_refine_ls_R_factor_gt           0.0926
_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/[σ²(Fo²)+(0.1572P)²+10.1208P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2338
_refine_ls_wR_factor_ref         0.3093
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5279
_reflns_number_total             10295
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2ce00837h2.cif
_cod_data_source_block           NiNO3_dioxane
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'MULTI-SCAN' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_original_cell_volume        5235.8(15)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7245277
_shelx_shelxl_version_number     2019/2
_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.
;
_shelx_estimated_absorpt_t_min   0.956
_shelx_estimated_absorpt_t_max   0.969
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_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 0.77757(4) 0.92188(7) 0.53735(4) 0.0405(3) Uani 1 1 d . U . . .
O1 O 0.6858(2) 0.3656(4) 0.4658(2) 0.0457(11) Uani 1 1 d . U . . .
O1A O 0.7443(7) 0.1710(13) 0.2769(7) 0.137(4) Uani 0.613(10) 1 d D U P A 1
O2A O 0.6778(8) -0.0131(13) 0.1886(8) 0.165(5) Uani 0.613(10) 1 d D U P A 1
C1A C 0.7768(13) 0.0824(15) 0.2578(13) 0.151(5) Uani 0.613(10) 1 d D U P A 1
H1A1 H 0.825742 0.074662 0.290292 0.181 Uiso 0.613(10) 1 calc R U P A 1
H1A2 H 0.778563 0.102417 0.217511 0.181 Uiso 0.613(10) 1 calc R U P A 1
C2A C 0.7405(14) -0.0280(18) 0.2486(13) 0.145(6) Uani 0.613(10) 1 d D U P A 1
H2A1 H 0.770683 -0.085849 0.245123 0.174 Uiso 0.613(10) 1 calc R U P A 1
H2A2 H 0.727882 -0.044499 0.283844 0.174 Uiso 0.613(10) 1 calc R U P A 1
C3A C 0.6336(10) 0.0753(14) 0.1933(10) 0.121(5) Uani 0.613(10) 1 d D U P A 1
H3A1 H 0.607880 0.050736 0.217759 0.145 Uiso 0.613(10) 1 calc R U P A 1
H3A2 H 0.598611 0.095250 0.150251 0.145 Uiso 0.613(10) 1 calc R U P A 1
C4A C 0.6774(9) 0.1723(15) 0.2255(7) 0.102(5) Uani 0.613(10) 1 d D U P A 1
H4A1 H 0.682623 0.213275 0.191507 0.123 Uiso 0.613(10) 1 calc R U P A 1
H4A2 H 0.647698 0.216597 0.239404 0.123 Uiso 0.613(10) 1 calc R U P A 1
O3A O 0.7356(12) 0.2535(15) 0.2312(12) 0.152(6) Uani 0.387(10) 1 d D U P A 2
O4A O 0.7420(19) 0.0060(17) 0.2353(16) 0.165(6) Uani 0.387(10) 1 d D U P A 2
C5A C 0.7990(11) 0.193(2) 0.271(2) 0.158(7) Uani 0.387(10) 1 d D U P A 2
H5AA H 0.823540 0.231672 0.311252 0.190 Uiso 0.387(10) 1 calc R U P A 2
H5AB H 0.830287 0.192809 0.249107 0.190 Uiso 0.387(10) 1 calc R U P A 2
C6A C 0.7897(19) 0.075(2) 0.2868(14) 0.157(7) Uani 0.387(10) 1 d D U P A 2
H6AA H 0.836531 0.040509 0.304820 0.188 Uiso 0.387(10) 1 calc R U P A 2
H6AB H 0.773256 0.075550 0.320563 0.188 Uiso 0.387(10) 1 calc R U P A 2
C7A C 0.6936(16) 0.0764(18) 0.1839(13) 0.146(6) Uani 0.387(10) 1 d D U P A 2
H7AA H 0.649665 0.036668 0.159247 0.176 Uiso 0.387(10) 1 calc R U P A 2
H7AB H 0.715170 0.093590 0.154882 0.176 Uiso 0.387(10) 1 calc R U P A 2
C8A C 0.6753(11) 0.182(2) 0.2079(12) 0.077(4) Uani 0.387(10) 1 d D U P A 2
H8AA H 0.635388 0.217636 0.172788 0.093 Uiso 0.387(10) 1 calc R U P A 2
H8AB H 0.661136 0.167141 0.242349 0.093 Uiso 0.387(10) 1 calc R U P A 2
O1B O 0.0277(6) 0.2743(9) 0.2866(5) 0.128(4) Uani 0.840(12) 1 d D U P B 7
O2B O -0.0821(8) 0.2027(12) 0.1752(6) 0.160(4) Uani 0.840(12) 1 d D U P B 7
C1B C -0.0376(7) 0.3346(14) 0.2573(9) 0.152(5) Uani 0.840(12) 1 d D U P B 7
H1BA H -0.031960 0.391475 0.230285 0.182 Uiso 0.840(12) 1 calc R U P B 7
H1BB H -0.046396 0.369921 0.291103 0.182 Uiso 0.840(12) 1 calc R U P B 7
C2B C -0.1019(9) 0.2662(16) 0.2166(9) 0.165(5) Uani 0.840(12) 1 d D U P B 7
H2BA H -0.115042 0.219372 0.243885 0.198 Uiso 0.840(12) 1 calc R U P B 7
H2BB H -0.142275 0.312611 0.191350 0.198 Uiso 0.840(12) 1 calc R U P B 7
C3B C -0.0182(9) 0.1427(14) 0.2045(10) 0.162(5) Uani 0.840(12) 1 d D U P B 7
H3BA H -0.010188 0.102178 0.171802 0.194 Uiso 0.840(12) 1 calc R U P B 7
H3BB H -0.021781 0.090878 0.235075 0.194 Uiso 0.840(12) 1 calc R U P B 7
C4B C 0.0439(8) 0.2201(13) 0.2395(8) 0.147(5) Uani 0.840(12) 1 d D U P B 7
H4BA H 0.088466 0.179950 0.260156 0.176 Uiso 0.840(12) 1 calc R U P B 7
H4BB H 0.048222 0.272324 0.209468 0.176 Uiso 0.840(12) 1 calc R U P B 7
O3B O -0.058(3) 0.267(5) 0.257(3) 0.145(6) Uani 0.160(12) 1 d D U P B 8
O4B O 0.020(3) 0.144(5) 0.204(3) 0.142(6) Uani 0.160(12) 1 d D U P B 8
C5B C -0.092(2) 0.186(7) 0.207(3) 0.145(6) Uani 0.160(12) 1 d D U P B 8
H5BA H -0.140979 0.209428 0.180440 0.174 Uiso 0.160(12) 1 calc R U P B 8
H5BB H -0.094862 0.117928 0.227945 0.174 Uiso 0.160(12) 1 calc R U P B 8
C6B C -0.054(3) 0.167(10) 0.165(2) 0.143(7) Uani 0.160(12) 1 d D U P B 8
H6BA H -0.075975 0.105230 0.136594 0.172 Uiso 0.160(12) 1 calc R U P B 8
H6BB H -0.059001 0.230509 0.138500 0.172 Uiso 0.160(12) 1 calc R U P B 8
C7B C 0.034(3) 0.136(6) 0.270(3) 0.146(7) Uani 0.160(12) 1 d D U P B 8
H7BA H 0.085445 0.124493 0.295352 0.175 Uiso 0.160(12) 1 calc R U P B 8
H7BB H 0.010555 0.070681 0.275763 0.175 Uiso 0.160(12) 1 calc R U P B 8
C8B C 0.012(4) 0.231(7) 0.300(3) 0.142(7) Uani 0.160(12) 1 d D U P B 8
H8BA H 0.012968 0.209954 0.340669 0.170 Uiso 0.160(12) 1 calc R U P B 8
H8BB H 0.045646 0.290981 0.307334 0.170 Uiso 0.160(12) 1 calc R U P B 8
O1C O 0.2169(17) 0.422(3) 0.2566(17) 0.239(7) Uani 0.423(11) 1 d D U P C 3
O2C O 0.3240(18) 0.285(3) 0.2509(18) 0.240(8) Uani 0.423(11) 1 d D U P C 3
C1C C 0.276(2) 0.3857(16) 0.3146(13) 0.246(8) Uani 0.423(11) 1 d D U P C 3
H1CA H 0.263160 0.319872 0.330524 0.295 Uiso 0.423(11) 1 calc R U P C 3
H1CB H 0.288148 0.441530 0.347739 0.295 Uiso 0.423(11) 1 calc R U P C 3
C2C C 0.3406(14) 0.363(3) 0.302(2) 0.249(8) Uani 0.423(11) 1 d D U P C 3
H2CA H 0.356434 0.430564 0.289639 0.298 Uiso 0.423(11) 1 calc R U P C 3
H2CB H 0.379396 0.335510 0.340637 0.298 Uiso 0.423(11) 1 calc R U P C 3
C3C C 0.252(2) 0.249(2) 0.2265(18) 0.242(8) Uani 0.423(11) 1 d D U P C 3
H3CA H 0.245746 0.206976 0.259660 0.290 Uiso 0.423(11) 1 calc R U P C 3
H3CB H 0.241719 0.201490 0.189629 0.290 Uiso 0.423(11) 1 calc R U P C 3
C4C C 0.2002(15) 0.344(4) 0.2062(16) 0.243(8) Uani 0.423(11) 1 d D U P C 3
H4CA H 0.201378 0.378975 0.168702 0.292 Uiso 0.423(11) 1 calc R U P C 3
H4CB H 0.152142 0.316422 0.193837 0.292 Uiso 0.423(11) 1 calc R U P C 3
O3C O 0.2946(17) 0.335(2) 0.3090(12) 0.242(7) Uani 0.577(11) 1 d D U P C 4
O4C O 0.2432(15) 0.291(3) 0.1879(12) 0.237(7) Uani 0.577(11) 1 d D U P C 4
C5C C 0.2205(17) 0.297(3) 0.2826(14) 0.234(7) Uani 0.577(11) 1 d D U P C 4
H5CA H 0.188625 0.359261 0.275183 0.280 Uiso 0.577(11) 1 calc R U P C 4
H5CB H 0.214024 0.248351 0.312943 0.280 Uiso 0.577(11) 1 calc R U P C 4
C6C C 0.2037(18) 0.239(3) 0.2191(15) 0.254(8) Uani 0.577(11) 1 d D U P C 4
H6CA H 0.217550 0.162370 0.227367 0.305 Uiso 0.577(11) 1 calc R U P C 4
H6CB H 0.152781 0.241918 0.191351 0.305 Uiso 0.577(11) 1 calc R U P C 4
C7C C 0.251(2) 0.403(3) 0.2097(18) 0.223(7) Uani 0.577(11) 1 d D U P C 4
H7CA H 0.203096 0.434000 0.190472 0.267 Uiso 0.577(11) 1 calc R U P C 4
H7CB H 0.277261 0.439902 0.189111 0.267 Uiso 0.577(11) 1 calc R U P C 4
C8C C 0.284(2) 0.442(3) 0.2793(17) 0.249(8) Uani 0.577(11) 1 d D U P C 4
H8CA H 0.328939 0.479903 0.290520 0.299 Uiso 0.577(11) 1 calc R U P C 4
H8CB H 0.251839 0.486632 0.289444 0.299 Uiso 0.577(11) 1 calc R U P C 4
C1D C 0.5695(11) 0.524(2) 0.5360(11) 0.226(7) Uani 1 1 d D U . . .
H1DA H 0.607131 0.578794 0.551237 0.271 Uiso 1 1 calc R U . . .
H1DB H 0.591696 0.453211 0.549739 0.271 Uiso 1 1 calc R U . . .
C2D C 0.5190(13) 0.545(2) 0.5663(12) 0.234(8) Uani 1 1 d D U . . .
H2D1 H 0.541551 0.529974 0.612452 0.281 Uiso 1 1 calc R U . . .
H2D2 H 0.501506 0.619500 0.559215 0.281 Uiso 1 1 calc R U . . .
O1D O 0.5340(10) 0.5273(18) 0.4659(11) 0.257(7) Uani 1 1 d D U . . .
O1E O 1.0430(19) 0.566(3) 0.5481(17) 0.206(8) Uani 0.462(14) 1 d D U P D 5
C1E C 0.965(3) 0.567(3) 0.524(3) 0.194(9) Uani 0.462(14) 1 d D U P D 5
H1E1 H 0.944806 0.619325 0.488686 0.232 Uiso 0.462(14) 1 calc R U P D 5
H1E2 H 0.951931 0.587306 0.557797 0.232 Uiso 0.462(14) 1 calc R U P D 5
C2E C 0.937(2) 0.454(3) 0.499(3) 0.191(9) Uani 0.462(14) 1 d D U P D 5
H2E1 H 0.957777 0.400212 0.533346 0.229 Uiso 0.462(14) 1 calc R U P D 5
H2E2 H 0.885546 0.451620 0.482566 0.229 Uiso 0.462(14) 1 calc R U P D 5
O2E O 1.0379(13) 0.442(2) 0.5530(13) 0.201(8) Uani 0.538(14) 1 d D U P D 6
C3E C 0.9799(18) 0.508(3) 0.5508(14) 0.188(8) Uani 0.538(14) 1 d D U P D 6
H3E1 H 0.997957 0.578084 0.570416 0.226 Uiso 0.538(14) 1 calc R U P D 6
H3E2 H 0.957352 0.472648 0.575307 0.226 Uiso 0.538(14) 1 calc R U P D 6
C4E C 0.9254(15) 0.524(4) 0.4816(18) 0.186(9) Uani 0.538(14) 1 d D U P D 6
H4E1 H 0.900676 0.455685 0.463891 0.223 Uiso 0.538(14) 1 calc R U P D 6
H4E2 H 0.890277 0.577963 0.479470 0.223 Uiso 0.538(14) 1 calc R U P D 6
N1 N 0.7623(3) 0.7558(4) 0.5327(3) 0.0398(12) Uani 1 1 d . U . . .
C1 C 0.6305(3) 0.3241(6) 0.3552(3) 0.0443(15) Uani 1 1 d . U . . .
O2 O 0.7439(3) 0.4116(5) 0.4058(3) 0.0795(19) Uani 1 1 d . U . . .
N2 N 0.3037(3) 0.0480(4) 0.4343(3) 0.0401(12) Uani 1 1 d . U . . .
C2 C 0.5898(3) 0.2432(5) 0.3653(3) 0.0395(14) Uani 1 1 d . U . . .
H2 H 0.599008 0.222735 0.407337 0.047 Uiso 1 1 calc R U . . .
O3 O 0.5204(2) 0.0764(3) 0.38664(19) 0.0385(10) Uani 1 1 d . U . . .
N3 N 0.6440(3) 0.3933(5) -0.0050(3) 0.0444(13) Uani 1 1 d . U . . .
C3 C 0.5360(3) 0.1931(5) 0.3138(3) 0.0375(14) Uani 1 1 d . U . . .
O4 O 0.4473(3) 0.0526(4) 0.2817(2) 0.0577(14) Uani 1 1 d . U . . .
N4 N 0.8579(3) 1.0340(6) 0.6344(4) 0.0589(16) Uani 1 1 d . U . . .
C4 C 0.5198(3) 0.2267(5) 0.2508(3) 0.0407(14) Uani 1 1 d . U . . .
H4 H 0.484143 0.191637 0.215670 0.049 Uiso 1 1 calc R U . . .
O5 O 0.5093(3) 0.2811(4) 0.1284(2) 0.0522(12) Uani 1 1 d . U . . .
N5 N 0.6961(4) 1.0265(6) 0.4126(4) 0.0612(17) Uani 1 1 d . U . . .
C5 C 0.5574(4) 0.3126(5) 0.2411(3) 0.0431(15) Uani 1 1 d . U . . .
O6 O 0.5511(3) 0.4491(4) 0.1668(3) 0.0654(15) Uani 1 1 d . U . . .
C6 C 0.6136(4) 0.3599(5) 0.2933(3) 0.0458(16) Uani 1 1 d . U . . .
H6 H 0.639857 0.416032 0.286492 0.055 Uiso 1 1 calc R U . . .
O7 O 0.8522(2) 0.9287(4) 0.6352(2) 0.0511(12) Uani 1 1 d . U . . .
C7 C 0.6932(4) 0.3712(6) 0.4099(3) 0.0499(16) Uani 1 1 d . U . . .
O8 O 0.8206(3) 1.0774(4) 0.5804(3) 0.0613(13) Uani 1 1 d . U . . .
C8 C 0.7411(4) 0.4150(5) 0.5199(3) 0.0430(14) Uani 1 1 d . U . . .
O9 O 0.8973(3) 1.0835(6) 0.6822(3) 0.096(2) Uani 1 1 d . U . . .
C9 C 0.7847(4) 0.3515(6) 0.5691(4) 0.0551(18) Uani 1 1 d . U . . .
H9 H 0.780184 0.275911 0.566278 0.066 Uiso 1 1 calc R U . . .
O10 O 0.7004(2) 0.9398(4) 0.4451(2) 0.0503(12) Uani 1 1 d . U . . .
C10 C 0.8373(4) 0.4011(7) 0.6249(4) 0.068(2) Uani 1 1 d . U . . .
H10 H 0.865917 0.358058 0.659981 0.082 Uiso 1 1 calc R U . . .
O11 O 0.6545(4) 1.0242(6) 0.3538(3) 0.098(2) Uani 1 1 d . U . . .
C11 C 0.8464(4) 0.5093(6) 0.6278(4) 0.0577(19) Uani 1 1 d . U . . .
H11 H 0.883430 0.540122 0.663769 0.069 Uiso 1 1 calc R U . . .
O12 O 0.7303(3) 1.1089(5) 0.4410(3) 0.0770(17) Uani 1 1 d . U . . .
C12 C 0.8007(3) 0.5777(5) 0.5770(3) 0.0418(14) Uani 1 1 d . U . . .
C13 C 0.7451(3) 0.5286(5) 0.5223(3) 0.0384(14) Uani 1 1 d . U . . .
C14 C 0.6984(3) 0.6000(5) 0.4735(3) 0.0437(15) Uani 1 1 d . U . . .
H14 H 0.660808 0.571794 0.436842 0.052 Uiso 1 1 calc R U . . .
C15 C 0.7087(3) 0.7079(6) 0.4805(3) 0.0449(15) Uani 1 1 d . U . . .
H15 H 0.677505 0.752959 0.447832 0.054 Uiso 1 1 calc R U . . .
C16 C 0.8063(3) 0.6905(5) 0.5784(3) 0.0408(14) Uani 1 1 d . U . . .
H16 H 0.843489 0.722323 0.613832 0.049 Uiso 1 1 calc R U . . .
C17 C 0.4958(3) 0.1001(5) 0.3226(3) 0.0393(14) Uani 1 1 d . U . . .
C18 C 0.4875(3) -0.0094(5) 0.4042(3) 0.0370(14) Uani 1 1 d . U . . .
C19 C 0.5202(3) -0.1095(5) 0.4187(3) 0.0425(15) Uani 1 1 d . U . . .
H19 H 0.561800 -0.121940 0.413727 0.051 Uiso 1 1 calc R U . . .
C20 C 0.4905(4) -0.1927(5) 0.4411(3) 0.0457(16) Uani 1 1 d . U . . .
H20 H 0.511237 -0.261707 0.449003 0.055 Uiso 1 1 calc R U . . .
C21 C 0.4311(4) -0.1738(5) 0.4514(3) 0.0421(15) Uani 1 1 d . U . . .
H21 H 0.412647 -0.229351 0.467416 0.050 Uiso 1 1 calc R U . . .
C22 C 0.3978(3) -0.0710(5) 0.4378(3) 0.0349(13) Uani 1 1 d . U . . .
C23 C 0.4257(3) 0.0125(5) 0.4130(3) 0.0318(12) Uani 1 1 d . U . . .
C24 C 0.3894(3) 0.1130(5) 0.3987(3) 0.0412(15) Uani 1 1 d . U . . .
H24 H 0.406344 0.169954 0.382218 0.049 Uiso 1 1 calc R U . . .
C25 C 0.3307(4) 0.1279(5) 0.4084(3) 0.0458(16) Uani 1 1 d D U . . .
H25 H 0.307201 0.194679 0.397187 0.055 Uiso 1 1 calc R U . . .
C26 C 0.3375(3) -0.0467(5) 0.4479(3) 0.0382(14) Uani 1 1 d . U . . .
H26 H 0.319870 -0.101074 0.465545 0.046 Uiso 1 1 calc R U . . .
C27 C 0.5390(4) 0.3564(6) 0.1759(3) 0.0485(16) Uani 1 1 d . U . . .
C28 C 0.4909(4) 0.3140(6) 0.0640(3) 0.0486(16) Uani 1 1 d . U . . .
C29 C 0.4204(4) 0.3150(6) 0.0227(3) 0.0524(17) Uani 1 1 d . U . . .
H29 H 0.386436 0.297092 0.037617 0.063 Uiso 1 1 calc R U . . .
C30 C 0.3984(4) 0.3428(6) -0.0426(4) 0.0554(18) Uani 1 1 d . U . . .
H30 H 0.350135 0.343553 -0.071108 0.067 Uiso 1 1 calc R U . . .
C31 C 0.4487(4) 0.3687(6) -0.0636(4) 0.0511(17) Uani 1 1 d . U . . .
H31 H 0.434261 0.388344 -0.106649 0.061 Uiso 1 1 calc R U . . .
C32 C 0.5210(4) 0.3664(6) -0.0222(3) 0.0443(15) Uani 1 1 d . U . . .
C33 C 0.5439(4) 0.3374(6) 0.0432(3) 0.0449(15) Uani 1 1 d . U . . .
C34 C 0.6180(4) 0.3366(6) 0.0811(3) 0.0521(17) Uani 1 1 d D U . . .
H34 H 0.635111 0.317700 0.124590 0.062 Uiso 1 1 calc R U . . .
C35 C 0.6647(4) 0.3615(6) 0.0581(3) 0.0477(16) Uani 1 1 d . U . . .
H35 H 0.713306 0.357365 0.085474 0.057 Uiso 1 1 calc R U . . .
C36 C 0.5748(4) 0.3948(6) -0.0426(3) 0.0466(16) Uani 1 1 d . U . . .
H36 H 0.559968 0.415942 -0.085447 0.056 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O10 Ni1 N1 91.0(2) . . ?
O10 Ni1 N2 85.7(2) . 3_666 ?
N1 Ni1 N2 93.7(2) . 3_666 ?
O10 Ni1 N3 92.0(2) . 2_655 ?
N1 Ni1 N3 86.7(2) . 2_655 ?
N2 Ni1 N3 177.6(2) 3_666 2_655 ?
O10 Ni1 O7 170.73(19) . . ?
N1 Ni1 O7 96.9(2) . . ?
N2 Ni1 O7 89.1(2) 3_666 . ?
N3 Ni1 O7 93.2(2) 2_655 . ?
O10 Ni1 O8 111.4(2) . . ?
N1 Ni1 O8 157.5(2) . . ?
N2 Ni1 O8 86.1(2) 3_666 . ?
N3 Ni1 O8 94.5(2) 2_655 . ?
O7 Ni1 O8 60.6(2) . . ?
C7 O1 C8 115.4(5) . . ?
C4A O1A C1A 100.3(17) . . ?
C2A O2A C3A 111.3(19) . . ?
O1A C1A C2A 116(2) . . ?
O1A C1A H1A1 108.2 . . ?
C2A C1A H1A1 108.2 . . ?
O1A C1A H1A2 108.2 . . ?
C2A C1A H1A2 108.2 . . ?
H1A1 C1A H1A2 107.3 . . ?
O2A C2A C1A 102.1(18) . . ?
O2A C2A H2A1 111.3 . . ?
C1A C2A H2A1 111.3 . . ?
O2A C2A H2A2 111.3 . . ?
C1A C2A H2A2 111.3 . . ?
H2A1 C2A H2A2 109.2 . . ?
O2A C3A C4A 111.3(17) . . ?
O2A C3A H3A1 109.4 . . ?
C4A C3A H3A1 109.4 . . ?
O2A C3A H3A2 109.4 . . ?
C4A C3A H3A2 109.4 . . ?
H3A1 C3A H3A2 108.0 . . ?
O1A C4A C3A 126.1(16) . . ?
O1A C4A H4A1 105.8 . . ?
C3A C4A H4A1 105.8 . . ?
O1A C4A H4A2 105.8 . . ?
C3A C4A H4A2 105.8 . . ?
H4A1 C4A H4A2 106.2 . . ?
C8A O3A C5A 109.6(10) . . ?
C6A O4A C7A 107.9(10) . . ?
O3A C5A C6A 117.8(19) . . ?
O3A C5A H5AA 107.8 . . ?
C6A C5A H5AA 107.8 . . ?
O3A C5A H5AB 107.8 . . ?
C6A C5A H5AB 107.8 . . ?
H5AA C5A H5AB 107.2 . . ?
O4A C6A C5A 118(2) . . ?
O4A C6A H6AA 107.8 . . ?
C5A C6A H6AA 107.8 . . ?
O4A C6A H6AB 107.8 . . ?
C5A C6A H6AB 107.8 . . ?
H6AA C6A H6AB 107.1 . . ?
O4A C7A C8A 114(2) . . ?
O4A C7A H7AA 108.7 . . ?
C8A C7A H7AA 108.7 . . ?
O4A C7A H7AB 108.7 . . ?
C8A C7A H7AB 108.7 . . ?
H7AA C7A H7AB 107.6 . . ?
O3A C8A C7A 110.0(10) . . ?
O3A C8A H8AA 109.7 . . ?
C7A C8A H8AA 109.7 . . ?
O3A C8A H8AB 109.7 . . ?
C7A C8A H8AB 109.7 . . ?
H8AA C8A H8AB 108.2 . . ?
C4B O1B C1B 111.7(13) . . ?
C3B O2B C2B 116.9(16) . . ?
O1B C1B C2B 114.1(14) . . ?
O1B C1B H1BA 108.7 . . ?
C2B C1B H1BA 108.7 . . ?
O1B C1B H1BB 108.7 . . ?
C2B C1B H1BB 108.7 . . ?
H1BA C1B H1BB 107.6 . . ?
O2B C2B C1B 106.6(14) . . ?
O2B C2B H2BA 110.4 . . ?
C1B C2B H2BA 110.4 . . ?
O2B C2B H2BB 110.4 . . ?
C1B C2B H2BB 110.4 . . ?
H2BA C2B H2BB 108.6 . . ?
O2B C3B C4B 109.6(14) . . ?
O2B C3B H3BA 109.8 . . ?
C4B C3B H3BA 109.8 . . ?
O2B C3B H3BB 109.8 . . ?
C4B C3B H3BB 109.8 . . ?
H3BA C3B H3BB 108.2 . . ?
O1B C4B C3B 105.5(14) . . ?
O1B C4B H4BA 110.6 . . ?
C3B C4B H4BA 110.6 . . ?
O1B C4B H4BB 110.6 . . ?
C3B C4B H4BB 110.6 . . ?
H4BA C4B H4BB 108.8 . . ?
C8B O3B C5B 110.1(11) . . ?
C6B O4B C7B 110.4(11) . . ?
O3B C5B C6B 113(6) . . ?
O3B C5B H5BA 108.9 . . ?
C6B C5B H5BA 108.9 . . ?
O3B C5B H5BB 108.9 . . ?
C6B C5B H5BB 108.9 . . ?
H5BA C5B H5BB 107.7 . . ?
O4B C6B C5B 111(2) . . ?
O4B C6B H6BA 109.5 . . ?
C5B C6B H6BA 109.5 . . ?
O4B C6B H6BB 109.5 . . ?
C5B C6B H6BB 109.5 . . ?
H6BA C6B H6BB 108.1 . . ?
O4B C7B C8B 117(4) . . ?
O4B C7B H7BA 108.2 . . ?
C8B C7B H7BA 108.2 . . ?
O4B C7B H7BB 108.2 . . ?
C8B C7B H7BB 108.2 . . ?
H7BA C7B H7BB 107.3 . . ?
O3B C8B C7B 110.3(11) . . ?
O3B C8B H8BA 109.6 . . ?
C7B C8B H8BA 109.6 . . ?
O3B C8B H8BB 109.6 . . ?
C7B C8B H8BB 109.6 . . ?
H8BA C8B H8BB 108.1 . . ?
C4C O1C C1C 110.9(9) . . ?
C3C O2C C2C 112.0(9) . . ?
O1C C1C C2C 110.5(10) . . ?
O1C C1C H1CA 109.5 . . ?
C2C C1C H1CA 109.5 . . ?
O1C C1C H1CB 109.5 . . ?
C2C C1C H1CB 109.5 . . ?
H1CA C1C H1CB 108.1 . . ?
O2C C2C C1C 111.0(9) . . ?
O2C C2C H2CA 109.4 . . ?
C1C C2C H2CA 109.4 . . ?
O2C C2C H2CB 109.4 . . ?
C1C C2C H2CB 109.4 . . ?
H2CA C2C H2CB 108.0 . . ?
O2C C3C C4C 111.5(11) . . ?
O2C C3C H3CA 109.3 . . ?
C4C C3C H3CA 109.3 . . ?
O2C C3C H3CB 109.3 . . ?
C4C C3C H3CB 109.3 . . ?
H3CA C3C H3CB 108.0 . . ?
O1C C4C C3C 111.9(9) . . ?
O1C C4C H4CA 109.2 . . ?
C3C C4C H4CA 109.2 . . ?
O1C C4C H4CB 109.2 . . ?
C3C C4C H4CB 109.2 . . ?
H4CA C4C H4CB 107.9 . . ?
C8C O3C C5C 100(3) . . ?
C7C O4C C6C 105(2) . . ?
O3C C5C C6C 108.2(10) . . ?
O3C C5C H5CA 110.1 . . ?
C6C C5C H5CA 110.1 . . ?
O3C C5C H5CB 110.1 . . ?
C6C C5C H5CB 110.1 . . ?
H5CA C5C H5CB 108.4 . . ?
O4C C6C C5C 108.2(10) . . ?
O4C C6C H6CA 110.1 . . ?
C5C C6C H6CA 110.1 . . ?
O4C C6C H6CB 110.1 . . ?
C5C C6C H6CB 110.1 . . ?
H6CA C6C H6CB 108.4 . . ?
O4C C7C C8C 126(3) . . ?
O4C C7C H7CA 105.8 . . ?
C8C C7C H7CA 105.8 . . ?
O4C C7C H7CB 105.8 . . ?
C8C C7C H7CB 105.8 . . ?
H7CA C7C H7CB 106.2 . . ?
O3C C8C C7C 97(3) . . ?
O3C C8C H8CA 112.3 . . ?
C7C C8C H8CA 112.3 . . ?
O3C C8C H8CB 112.3 . . ?
C7C C8C H8CB 112.3 . . ?
H8CA C8C H8CB 109.9 . . ?
O1D C1D C2D 112.5(18) . . ?
O1D C1D H1DA 109.1 . . ?
C2D C1D H1DA 109.1 . . ?
O1D C1D H1DB 109.1 . . ?
C2D C1D H1DB 109.1 . . ?
H1DA C1D H1DB 107.8 . . ?
O1D C2D C1D 101.6(19) 3_666 . ?
O1D C2D H2D1 111.5 3_666 . ?
C1D C2D H2D1 111.5 . . ?
O1D C2D H2D2 111.5 3_666 . ?
C1D C2D H2D2 111.5 . . ?
H2D1 C2D H2D2 109.3 . . ?
C2D O1D C1D 119(2) 3_666 . ?
C2E O1E C1E 111(4) 3_766 . ?
O1E C1E C2E 109(3) . . ?
O1E C1E H1E1 110.0 . . ?
C2E C1E H1E1 110.0 . . ?
O1E C1E H1E2 110.0 . . ?
C2E C1E H1E2 110.0 . . ?
H1E1 C1E H1E2 108.3 . . ?
O1E C2E C1E 105(4) 3_766 . ?
O1E C2E H2E1 110.7 3_766 . ?
C1E C2E H2E1 110.7 . . ?
O1E C2E H2E2 110.7 3_766 . ?
C1E C2E H2E2 110.7 . . ?
H2E1 C2E H2E2 108.8 . . ?
C4E O2E C3E 118(3) 3_766 . ?
O2E C3E C4E 110.4(11) . . ?
O2E C3E H3E1 109.6 . . ?
C4E C3E H3E1 109.6 . . ?
O2E C3E H3E2 109.6 . . ?
C4E C3E H3E2 109.6 . . ?
H3E1 C3E H3E2 108.1 . . ?
O2E C4E C3E 107(3) 3_766 . ?
O2E C4E H4E1 110.3 3_766 . ?
C3E C4E H4E1 110.3 . . ?
O2E C4E H4E2 110.3 3_766 . ?
C3E C4E H4E2 110.3 . . ?
H4E1 C4E H4E2 108.6 . . ?
C16 N1 C15 117.2(6) . . ?
C16 N1 Ni1 121.4(4) . . ?
C15 N1 Ni1 121.4(4) . . ?
C6 C1 C2 119.8(6) . . ?
C6 C1 C7 119.3(6) . . ?
C2 C1 C7 120.9(6) . . ?
C26 N2 C25 116.8(5) . . ?
C26 N2 Ni1 120.0(4) . 3_666 ?
C25 N2 Ni1 122.7(4) . 3_666 ?
C3 C2 C1 120.3(6) . . ?
C3 C2 H2 119.9 . . ?
C1 C2 H2 119.9 . . ?
C17 O3 C18 117.8(5) . . ?
C36 N3 C35 116.8(6) . . ?
C36 N3 Ni1 124.2(5) . 2_645 ?
C35 N3 Ni1 118.7(4) . 2_645 ?
C2 C3 C4 120.2(6) . . ?
C2 C3 C17 121.7(5) . . ?
C4 C3 C17 118.1(6) . . ?
O9 N4 O8 124.6(8) . . ?
O9 N4 O7 121.0(8) . . ?
O8 N4 O7 114.3(6) . . ?
C5 C4 C3 119.3(6) . . ?
C5 C4 H4 120.4 . . ?
C3 C4 H4 120.4 . . ?
C27 O5 C28 117.9(5) . . ?
O12 N5 O11 123.7(7) . . ?
O12 N5 O10 119.3(7) . . ?
O11 N5 O10 116.9(8) . . ?
C4 C5 C6 120.1(6) . . ?
C4 C5 C27 121.5(6) . . ?
C6 C5 C27 118.4(6) . . ?
C1 C6 C5 120.1(6) . . ?
C1 C6 H6 119.9 . . ?
C5 C6 H6 119.9 . . ?
N4 O7 Ni1 93.1(4) . . ?
O2 C7 O1 123.6(6) . . ?
O2 C7 C1 125.0(7) . . ?
O1 C7 C1 111.4(6) . . ?
N4 O8 Ni1 92.0(4) . . ?
C9 C8 C13 122.5(6) . . ?
C9 C8 O1 119.1(6) . . ?
C13 C8 O1 118.3(6) . . ?
C8 C9 C10 119.2(7) . . ?
C8 C9 H9 120.4 . . ?
C10 C9 H9 120.4 . . ?
N5 O10 Ni1 121.3(5) . . ?
C11 C10 C9 120.7(7) . . ?
C11 C10 H10 119.7 . . ?
C9 C10 H10 119.7 . . ?
C10 C11 C12 121.0(7) . . ?
C10 C11 H11 119.5 . . ?
C12 C11 H11 119.5 . . ?
C16 C12 C11 123.5(6) . . ?
C16 C12 C13 118.1(6) . . ?
C11 C12 C13 118.4(6) . . ?
C8 C13 C12 118.0(6) . . ?
C8 C13 C14 125.1(6) . . ?
C12 C13 C14 116.9(6) . . ?
C15 C14 C13 119.6(6) . . ?
C15 C14 H14 120.2 . . ?
C13 C14 H14 120.2 . . ?
C14 C15 N1 123.9(6) . . ?
C14 C15 H15 118.0 . . ?
N1 C15 H15 118.0 . . ?
N1 C16 C12 124.3(6) . . ?
N1 C16 H16 117.9 . . ?
C12 C16 H16 117.9 . . ?
O4 C17 O3 122.8(6) . . ?
O4 C17 C3 127.3(6) . . ?
O3 C17 C3 109.9(5) . . ?
C19 C18 O3 119.4(5) . . ?
C19 C18 C23 121.4(6) . . ?
O3 C18 C23 118.9(5) . . ?
C18 C19 C20 119.5(6) . . ?
C18 C19 H19 120.2 . . ?
C20 C19 H19 120.2 . . ?
C21 C20 C19 120.7(6) . . ?
C21 C20 H20 119.7 . . ?
C19 C20 H20 119.7 . . ?
C20 C21 C22 120.4(6) . . ?
C20 C21 H21 119.8 . . ?
C22 C21 H21 119.8 . . ?
C26 C22 C21 123.0(5) . . ?
C26 C22 C23 117.5(5) . . ?
C21 C22 C23 119.5(5) . . ?
C18 C23 C24 124.3(5) . . ?
C18 C23 C22 118.4(5) . . ?
C24 C23 C22 117.3(5) . . ?
C25 C24 C23 120.9(6) . . ?
C25 C24 H24 119.5 . . ?
C23 C24 H24 119.5 . . ?
C24 C25 N2 122.7(6) . . ?
C24 C25 H25 118.7 . . ?
N2 C25 H25 118.7 . . ?
N2 C26 C22 124.7(6) . . ?
N2 C26 H26 117.6 . . ?
C22 C26 H26 117.6 . . ?
O6 C27 O5 124.1(6) . . ?
O6 C27 C5 122.6(7) . . ?
O5 C27 C5 113.2(6) . . ?
C29 C28 C33 121.8(6) . . ?
C29 C28 O5 117.1(6) . . ?
C33 C28 O5 120.9(6) . . ?
C28 C29 C30 120.2(6) . . ?
C28 C29 H29 119.9 . . ?
C30 C29 H29 119.9 . . ?
C31 C30 C29 119.1(7) . . ?
C31 C30 H30 120.4 . . ?
C29 C30 H30 120.4 . . ?
C30 C31 C32 121.4(7) . . ?
C30 C31 H31 119.3 . . ?
C32 C31 H31 119.3 . . ?
C31 C32 C33 120.1(6) . . ?
C31 C32 C36 122.7(6) . . ?
C33 C32 C36 117.3(6) . . ?
C28 C33 C34 126.8(6) . . ?
C28 C33 C32 117.3(6) . . ?
C34 C33 C32 115.9(6) . . ?
C35 C34 C33 123.2(6) . . ?
C35 C34 H34 118.4 . . ?
C33 C34 H34 118.4 . . ?
C34 C35 N3 122.2(6) . . ?
C34 C35 H35 118.9 . . ?
N3 C35 H35 118.9 . . ?
N3 C36 C32 124.7(6) . . ?
N3 C36 H36 117.7 . . ?
C32 C36 H36 117.7 . . ?
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 O10 2.039(5) . ?
Ni1 N1 2.053(5) . ?
Ni1 N2 2.079(5) 3_666 ?
Ni1 N3 2.084(5) 2_655 ?
Ni1 O7 2.104(5) . ?
Ni1 O8 2.152(5) . ?
O1 C7 1.353(8) . ?
O1 C8 1.411(8) . ?
O1A C4A 1.379(9) . ?
O1A C1A 1.440(10) . ?
O2A C2A 1.438(10) . ?
O2A C3A 1.452(10) . ?
C1A C2A 1.516(10) . ?
C1A H1A1 0.9700 . ?
C1A H1A2 0.9700 . ?
C2A H2A1 0.9700 . ?
C2A H2A2 0.9700 . ?
C3A C4A 1.484(10) . ?
C3A H3A1 0.9700 . ?
C3A H3A2 0.9700 . ?
C4A H4A1 0.9700 . ?
C4A H4A2 0.9700 . ?
O3A C8A 1.424(10) . ?
O3A C5A 1.441(10) . ?
O4A C6A 1.439(10) . ?
O4A C7A 1.454(10) . ?
C5A C6A 1.522(10) . ?
C5A H5AA 0.9700 . ?
C5A H5AB 0.9700 . ?
C6A H6AA 0.9700 . ?
C6A H6AB 0.9700 . ?
C7A C8A 1.520(10) . ?
C7A H7AA 0.9700 . ?
C7A H7AB 0.9700 . ?
C8A H8AA 0.9700 . ?
C8A H8AB 0.9700 . ?
O1B C4B 1.422(9) . ?
O1B C1B 1.430(9) . ?
O2B C3B 1.406(9) . ?
O2B C2B 1.414(10) . ?
C1B C2B 1.508(10) . ?
C1B H1BA 0.9700 . ?
C1B H1BB 0.9700 . ?
C2B H2BA 0.9700 . ?
C2B H2BB 0.9700 . ?
C3B C4B 1.520(10) . ?
C3B H3BA 0.9700 . ?
C3B H3BB 0.9700 . ?
C4B H4BA 0.9700 . ?
C4B H4BB 0.9700 . ?
O3B C8B 1.430(10) . ?
O3B C5B 1.433(10) . ?
O4B C6B 1.429(10) . ?
O4B C7B 1.432(10) . ?
C5B C6B 1.510(10) . ?
C5B H5BA 0.9700 . ?
C5B H5BB 0.9700 . ?
C6B H6BA 0.9700 . ?
C6B H6BB 0.9700 . ?
C7B C8B 1.514(10) . ?
C7B H7BA 0.9700 . ?
C7B H7BB 0.9700 . ?
C8B H8BA 0.9700 . ?
C8B H8BB 0.9700 . ?
O1C C4C 1.420(9) . ?
O1C C1C 1.436(10) . ?
O2C C3C 1.420(10) . ?
O2C C2C 1.422(9) . ?
C1C C2C 1.511(10) . ?
C1C H1CA 0.9700 . ?
C1C H1CB 0.9700 . ?
C2C H2CA 0.9700 . ?
C2C H2CB 0.9700 . ?
C3C C4C 1.511(10) . ?
C3C H3CA 0.9700 . ?
C3C H3CB 0.9700 . ?
C4C H4CA 0.9700 . ?
C4C H4CB 0.9700 . ?
O3C C8C 1.445(10) . ?
O3C C5C 1.460(10) . ?
O4C C7C 1.443(10) . ?
O4C C6C 1.451(10) . ?
C5C C6C 1.522(10) . ?
C5C H5CA 0.9700 . ?
C5C H5CB 0.9700 . ?
C6C H6CA 0.9700 . ?
C6C H6CB 0.9700 . ?
C7C C8C 1.511(10) . ?
C7C H7CA 0.9700 . ?
C7C H7CB 0.9700 . ?
C8C H8CA 0.9700 . ?
C8C H8CB 0.9700 . ?
C1D O1D 1.449(10) . ?
C1D C2D 1.505(10) . ?
C1D H1DA 0.9700 . ?
C1D H1DB 0.9700 . ?
C2D O1D 1.36(2) 3_666 ?
C2D H2D1 0.9700 . ?
C2D H2D2 0.9700 . ?
O1E C2E 1.33(5) 3_766 ?
O1E C1E 1.46(5) . ?
C1E C2E 1.510(10) . ?
C1E H1E1 0.9700 . ?
C1E H1E2 0.9700 . ?
C2E H2E1 0.9700 . ?
C2E H2E2 0.9700 . ?
O2E C4E 1.38(4) 3_766 ?
O2E C3E 1.431(10) . ?
C3E C4E 1.511(10) . ?
C3E H3E1 0.9700 . ?
C3E H3E2 0.9700 . ?
C4E H4E1 0.9700 . ?
C4E H4E2 0.9700 . ?
N1 C16 1.320(8) . ?
N1 C15 1.365(8) . ?
C1 C6 1.375(9) . ?
C1 C2 1.383(9) . ?
C1 C7 1.480(9) . ?
O2 C7 1.201(8) . ?
N2 C26 1.320(8) . ?
N2 C25 1.382(8) . ?
C2 C3 1.371(9) . ?
C2 H2 0.9300 . ?
O3 C17 1.360(7) . ?
O3 C18 1.401(7) . ?
N3 C36 1.316(8) . ?
N3 C35 1.373(8) . ?
C3 C4 1.393(8) . ?
C3 C17 1.475(9) . ?
O4 C17 1.189(8) . ?
N4 O9 1.210(8) . ?
N4 O8 1.258(8) . ?
N4 O7 1.296(8) . ?
C4 C5 1.382(9) . ?
C4 H4 0.9300 . ?
O5 C27 1.354(8) . ?
O5 C28 1.413(8) . ?
N5 O12 1.245(9) . ?
N5 O11 1.247(9) . ?
N5 O10 1.277(8) . ?
C5 C6 1.386(9) . ?
C5 C27 1.471(9) . ?
O6 C27 1.200(8) . ?
C6 H6 0.9300 . ?
C8 C9 1.345(9) . ?
C8 C13 1.393(9) . ?
C9 C10 1.410(11) . ?
C9 H9 0.9300 . ?
C10 C11 1.335(11) . ?
C10 H10 0.9300 . ?
C11 C12 1.415(9) . ?
C11 H11 0.9300 . ?
C12 C16 1.386(9) . ?
C12 C13 1.419(9) . ?
C13 C14 1.421(9) . ?
C14 C15 1.337(9) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
C18 C19 1.370(9) . ?
C18 C23 1.403(8) . ?
C19 C20 1.395(9) . ?
C19 H19 0.9300 . ?
C20 C21 1.367(9) . ?
C20 H20 0.9300 . ?
C21 C22 1.403(8) . ?
C21 H21 0.9300 . ?
C22 C26 1.397(8) . ?
C22 C23 1.409(8) . ?
C23 C24 1.406(9) . ?
C24 C25 1.338(9) . ?
C24 H24 0.9300 . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C28 C29 1.356(10) . ?
C28 C33 1.400(9) . ?
C29 C30 1.403(10) . ?
C29 H29 0.9300 . ?
C30 C31 1.357(9) . ?
C30 H30 0.9300 . ?
C31 C32 1.386(10) . ?
C31 H31 0.9300 . ?
C32 C33 1.407(9) . ?
C32 C36 1.422(9) . ?
C33 C34 1.401(9) . ?
C34 C35 1.322(9) . ?
C34 H34 0.9300 . ?
C35 H35 0.9300 . ?
C36 H36 0.9300 . ?
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
C4A O1A C1A C2A -60(2) . . . . ?
C3A O2A C2A C1A -60(3) . . . . ?
O1A C1A C2A O2A 74(3) . . . . ?
C2A O2A C3A C4A 45(3) . . . . ?
C1A O1A C4A C3A 42(3) . . . . ?
O2A C3A C4A O1A -38(3) . . . . ?
C8A O3A C5A C6A -7(5) . . . . ?
C7A O4A C6A C5A -20(6) . . . . ?
O3A C5A C6A O4A 45(6) . . . . ?
C6A O4A C7A C8A -33(5) . . . . ?
C5A O3A C8A C7A -44(3) . . . . ?
O4A C7A C8A O3A 72(3) . . . . ?
C4B O1B C1B C2B 58(2) . . . . ?
C3B O2B C2B C1B 51(2) . . . . ?
O1B C1B C2B O2B -49(2) . . . . ?
C2B O2B C3B C4B -60(2) . . . . ?
C1B O1B C4B C3B -60.6(16) . . . . ?
O2B C3B C4B O1B 60(2) . . . . ?
C8B O3B C5B C6B -62(7) . . . . ?
C7B O4B C6B C5B 6(11) . . . . ?
O3B C5B C6B O4B 52(11) . . . . ?
C6B O4B C7B C8B -55(10) . . . . ?
C5B O3B C8B C7B 14(11) . . . . ?
O4B C7B C8B O3B 45(11) . . . . ?
C4C O1C C1C C2C 57(2) . . . . ?
C3C O2C C2C C1C -1(3) . . . . ?
O1C C1C C2C O2C -56(2) . . . . ?
C2C O2C C3C C4C 54(3) . . . . ?
C1C O1C C4C C3C -3(3) . . . . ?
O2C C3C C4C O1C -53(3) . . . . ?
C8C O3C C5C C6C 90(3) . . . . ?
C7C O4C C6C C5C -29(4) . . . . ?
O3C C5C C6C O4C -34(4) . . . . ?
C6C O4C C7C C8C 56(5) . . . . ?
C5C O3C C8C C7C -61(3) . . . . ?
O4C C7C C8C O3C -6(6) . . . . ?
O1D C1D C2D O1D 51(3) . . . 3_666 ?
C2D C1D O1D C2D -61(3) . . . 3_666 ?
C2E O1E C1E C2E 65(6) 3_766 . . . ?
O1E C1E C2E O1E -61(7) . . . 3_766 ?
C4E O2E C3E C4E 57(5) 3_766 . . . ?
O2E C3E C4E O2E -51(5) . . . 3_766 ?
C6 C1 C2 C3 4.7(10) . . . . ?
C7 C1 C2 C3 -173.9(6) . . . . ?
C1 C2 C3 C4 -2.8(10) . . . . ?
C1 C2 C3 C17 174.5(6) . . . . ?
C2 C3 C4 C5 -1.6(10) . . . . ?
C17 C3 C4 C5 -179.0(6) . . . . ?
C3 C4 C5 C6 4.1(10) . . . . ?
C3 C4 C5 C27 -175.5(6) . . . . ?
C2 C1 C6 C5 -2.2(10) . . . . ?
C7 C1 C6 C5 176.4(6) . . . . ?
C4 C5 C6 C1 -2.2(10) . . . . ?
C27 C5 C6 C1 177.4(6) . . . . ?
O9 N4 O7 Ni1 -179.9(6) . . . . ?
O8 N4 O7 Ni1 -1.0(5) . . . . ?
C8 O1 C7 O2 2.4(11) . . . . ?
C8 O1 C7 C1 -176.1(5) . . . . ?
C6 C1 C7 O2 -24.9(12) . . . . ?
C2 C1 C7 O2 153.7(8) . . . . ?
C6 C1 C7 O1 153.6(6) . . . . ?
C2 C1 C7 O1 -27.8(9) . . . . ?
O9 N4 O8 Ni1 179.9(6) . . . . ?
O7 N4 O8 Ni1 1.0(5) . . . . ?
C7 O1 C8 C9 -112.5(7) . . . . ?
C7 O1 C8 C13 71.9(8) . . . . ?
C13 C8 C9 C10 -0.9(11) . . . . ?
O1 C8 C9 C10 -176.3(7) . . . . ?
O12 N5 O10 Ni1 -13.5(8) . . . . ?
O11 N5 O10 Ni1 169.5(5) . . . . ?
C8 C9 C10 C11 -3.5(13) . . . . ?
C9 C10 C11 C12 4.3(13) . . . . ?
C10 C11 C12 C16 178.0(8) . . . . ?
C10 C11 C12 C13 -0.8(11) . . . . ?
C9 C8 C13 C12 4.2(10) . . . . ?
O1 C8 C13 C12 179.7(5) . . . . ?
C9 C8 C13 C14 -176.6(7) . . . . ?
O1 C8 C13 C14 -1.1(10) . . . . ?
C16 C12 C13 C8 177.8(6) . . . . ?
C11 C12 C13 C8 -3.3(10) . . . . ?
C16 C12 C13 C14 -1.4(9) . . . . ?
C11 C12 C13 C14 177.5(6) . . . . ?
C8 C13 C14 C15 -178.4(7) . . . . ?
C12 C13 C14 C15 0.7(10) . . . . ?
C13 C14 C15 N1 -0.2(11) . . . . ?
C16 N1 C15 C14 0.4(10) . . . . ?
Ni1 N1 C15 C14 176.7(5) . . . . ?
C15 N1 C16 C12 -1.1(10) . . . . ?
Ni1 N1 C16 C12 -177.4(5) . . . . ?
C11 C12 C16 N1 -177.1(6) . . . . ?
C13 C12 C16 N1 1.7(10) . . . . ?
C18 O3 C17 O4 1.3(9) . . . . ?
C18 O3 C17 C3 179.2(5) . . . . ?
C2 C3 C17 O4 178.1(7) . . . . ?
C4 C3 C17 O4 -4.6(10) . . . . ?
C2 C3 C17 O3 0.4(8) . . . . ?
C4 C3 C17 O3 177.7(5) . . . . ?
C17 O3 C18 C19 100.5(7) . . . . ?
C17 O3 C18 C23 -86.0(7) . . . . ?
O3 C18 C19 C20 175.1(6) . . . . ?
C23 C18 C19 C20 1.7(10) . . . . ?
C18 C19 C20 C21 -3.0(10) . . . . ?
C19 C20 C21 C22 1.8(10) . . . . ?
C20 C21 C22 C26 -179.4(6) . . . . ?
C20 C21 C22 C23 0.5(10) . . . . ?
C19 C18 C23 C24 -179.5(6) . . . . ?
O3 C18 C23 C24 7.1(9) . . . . ?
C19 C18 C23 C22 0.6(9) . . . . ?
O3 C18 C23 C22 -172.8(5) . . . . ?
C26 C22 C23 C18 178.2(6) . . . . ?
C21 C22 C23 C18 -1.7(9) . . . . ?
C26 C22 C23 C24 -1.7(8) . . . . ?
C21 C22 C23 C24 178.4(6) . . . . ?
C18 C23 C24 C25 -179.9(6) . . . . ?
C22 C23 C24 C25 0.0(9) . . . . ?
C23 C24 C25 N2 1.8(11) . . . . ?
C26 N2 C25 C24 -1.7(10) . . . . ?
Ni1 N2 C25 C24 170.3(5) 3_666 . . . ?
C25 N2 C26 C22 -0.2(9) . . . . ?
Ni1 N2 C26 C22 -172.4(5) 3_666 . . . ?
C21 C22 C26 N2 -178.2(6) . . . . ?
C23 C22 C26 N2 1.9(10) . . . . ?
C28 O5 C27 O6 -0.4(10) . . . . ?
C28 O5 C27 C5 -178.7(6) . . . . ?
C4 C5 C27 O6 153.1(7) . . . . ?
C6 C5 C27 O6 -26.5(10) . . . . ?
C4 C5 C27 O5 -28.6(9) . . . . ?
C6 C5 C27 O5 151.8(6) . . . . ?
C27 O5 C28 C29 -114.2(7) . . . . ?
C27 O5 C28 C33 69.9(8) . . . . ?
C33 C28 C29 C30 -1.8(12) . . . . ?
O5 C28 C29 C30 -177.6(6) . . . . ?
C28 C29 C30 C31 0.0(12) . . . . ?
C29 C30 C31 C32 1.1(12) . . . . ?
C30 C31 C32 C33 -0.4(11) . . . . ?
C30 C31 C32 C36 -178.9(7) . . . . ?
C29 C28 C33 C34 -178.6(7) . . . . ?
O5 C28 C33 C34 -2.9(11) . . . . ?
C29 C28 C33 C32 2.4(11) . . . . ?
O5 C28 C33 C32 178.1(6) . . . . ?
C31 C32 C33 C28 -1.3(10) . . . . ?
C36 C32 C33 C28 177.3(6) . . . . ?
C31 C32 C33 C34 179.5(7) . . . . ?
C36 C32 C33 C34 -1.8(10) . . . . ?
C28 C33 C34 C35 -178.9(7) . . . . ?
C32 C33 C34 C35 0.2(11) . . . . ?
C33 C34 C35 N3 1.8(12) . . . . ?
C36 N3 C35 C34 -2.0(10) . . . . ?
Ni1 N3 C35 C34 -176.6(6) 2_645 . . . ?
C35 N3 C36 C32 0.2(10) . . . . ?
Ni1 N3 C36 C32 174.4(5) 2_645 . . . ?
C31 C32 C36 N3 -179.7(7) . . . . ?
C33 C32 C36 N3 1.7(11) . . . . ?
