# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
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# 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 
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data_NH_4_107_0m_a
_database_code_depnum_ccdc_archive 'CCDC 1847162'
_audit_update_record             
;
2018-06-04 deposited with the CCDC.
2018-07-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C47 H77 K N2 Ni O7 S, C7 H8'
_chemical_formula_sum            'C54 H85 K N2 Ni O7 S'
_chemical_formula_weight         1004.10

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'
K K 0.2009 0.2494 '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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.5636(18)
_cell_length_b                   13.3254(19)
_cell_length_c                   17.435(3)
_cell_angle_alpha                83.702(5)
_cell_angle_beta                 82.251(5)
_cell_angle_gamma                72.027(5)
_cell_volume                     2743.8(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    2680
_cell_measurement_theta_min      1.60
_cell_measurement_theta_max      26.66

_exptl_crystal_description       Plate
_exptl_crystal_colour            Orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.215
_exptl_crystal_F_000             1084
_exptl_transmission_factor_min   0.6263
_exptl_transmission_factor_max   0.7454
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.02
_exptl_absorpt_coefficient_mu    0.517
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker Kapa Apex II'
_diffrn_measurement_method       'Omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            18945
_diffrn_reflns_av_unetI/netI     0.1162
_diffrn_reflns_av_R_equivalents  0.0442
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.182
_diffrn_reflns_theta_max         26.365
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             11164
_reflns_number_gt                6536
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0804P)²+3.8367P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11164
_refine_ls_number_parameters     589
_refine_ls_number_restraints     38
_refine_ls_R_factor_all          0.1355
_refine_ls_R_factor_gt           0.0730
_refine_ls_wR_factor_ref         0.1962
_refine_ls_wR_factor_gt          0.1674
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_restrained_S_all      1.007
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 0.26348(5) 0.67098(5) 0.24506(3) 0.02031(16) Uani 1 1 d . . . . .
K1 K 0.53109(10) 0.37736(10) 0.27038(7) 0.0411(3) Uani 1 1 d . . . . .
S1 S 0.39619(11) 0.60880(10) 0.31698(8) 0.0343(3) Uani 0.966(4) 1 d . . P . .
O1B O 0.39619(11) 0.60880(10) 0.31698(8) 0.0343(3) Uani 0.034(4) 1 d . . P . .
O1 O 0.3174(3) 0.5345(2) 0.30326(18) 0.0343(3) Uani 0.966(4) 1 d . . P . .
S1B S 0.3174(3) 0.5345(2) 0.30326(18) 0.0343(3) Uani 0.034(4) 1 d . . P . .
N1 N 0.2614(3) 0.8079(3) 0.2035(2) 0.0223(8) Uani 1 1 d . . . . .
O2 O 0.7342(3) 0.4039(3) 0.3139(2) 0.0444(10) Uani 1 1 d . . . . .
O3 O 0.5607(3) 0.3845(3) 0.42738(19) 0.0385(9) Uani 1 1 d . . . . .
O5 O 0.4479(3) 0.2162(3) 0.2478(2) 0.0450(10) Uani 1 1 d . . . . .
N2 N 0.1313(3) 0.6629(3) 0.2076(2) 0.0238(8) Uani 1 1 d . . . . .
O4 O 0.4210(3) 0.2672(3) 0.4001(2) 0.0431(9) Uani 1 1 d . . . . .
O7 O 0.7198(4) 0.3825(3) 0.1578(2) 0.0548(11) Uani 1 1 d . . . . .
C24 C 0.1107(4) 0.5632(4) 0.2316(3) 0.0259(11) Uani 1 1 d . . . . .
C1 C 0.3477(4) 0.8397(3) 0.2324(2) 0.0206(10) Uani 1 1 d . . . . .
C13 C 0.1859(4) 0.8687(4) 0.1580(3) 0.0236(10) Uani 1 1 d . . . . .
C2 C 0.4567(4) 0.8139(4) 0.1933(3) 0.0255(10) Uani 1 1 d . . . . .
C25 C 0.1477(4) 0.4814(4) 0.1820(3) 0.0298(11) Uani 1 1 d . . . . .
C14 C 0.1821(4) 0.9813(4) 0.1197(3) 0.0262(10) Uani 1 1 d . . . . .
C32 C 0.0607(4) 0.5470(4) 0.3079(3) 0.0327(12) Uani 1 1 d . . . . .
C17 C 0.1965(4) 0.9768(4) 0.0308(3) 0.0337(12) Uani 1 1 d . . . . .
H17A H 0.2685 0.9249 0.0150 0.051 Uiso 1 1 calc R U . . .
H17B H 0.1955 1.0466 0.0059 0.051 Uiso 1 1 calc R U . . .
H17C H 0.1348 0.9559 0.0151 0.051 Uiso 1 1 calc R U . . .
C22 C -0.0327(4) 0.7487(4) 0.0457(3) 0.0369(13) Uani 1 1 d . . . . .
H22A H 0.0216 0.6831 0.0278 0.055 Uiso 1 1 calc R U . . .
H22B H -0.0057 0.8089 0.0248 0.055 Uiso 1 1 calc R U . . .
H22C H -0.1057 0.7574 0.0276 0.055 Uiso 1 1 calc R U . . .
C10 C 0.2061(4) 0.9147(4) 0.3467(3) 0.0322(11) Uani 1 1 d . . . . .
H10 H 0.1541 0.9043 0.3117 0.039 Uiso 1 1 calc R U . . .
C18 C 0.0990(4) 0.8329(4) 0.1390(3) 0.0279(11) Uani 1 1 d . . . . .
H18 H 0.0528 0.8796 0.1032 0.033 Uiso 1 1 calc R U . . .
C9 C 0.3243(4) 0.8833(3) 0.3045(3) 0.0258(10) Uani 1 1 d . . . . .
C19 C 0.0683(4) 0.7405(4) 0.1634(3) 0.0254(10) Uani 1 1 d . . . . .
C3 C 0.4815(4) 0.7718(4) 0.1127(3) 0.0341(12) Uani 1 1 d . . . . .
H3 H 0.4081 0.7859 0.0911 0.041 Uiso 1 1 calc R U . . .
C31 C 0.0455(4) 0.4485(5) 0.3303(3) 0.0430(15) Uani 1 1 d . . . . .
H31 H 0.0110 0.4365 0.3810 0.052 Uiso 1 1 calc R U . . .
C6 C 0.5428(4) 0.8270(4) 0.2299(3) 0.0347(12) Uani 1 1 d . . . . .
H6 H 0.6174 0.8087 0.2046 0.042 Uiso 1 1 calc R U . . .
C21 C -0.1363(4) 0.8436(4) 0.1632(3) 0.0408(13) Uani 1 1 d . . . . .
H21A H -0.2083 0.8475 0.1453 0.061 Uiso 1 1 calc R U . . .
H21B H -0.1143 0.9065 0.1423 0.061 Uiso 1 1 calc R U . . .
H21C H -0.1443 0.8403 0.2200 0.061 Uiso 1 1 calc R U . . .
C29 C 0.1305(4) 0.3838(4) 0.2076(3) 0.0401(13) Uani 1 1 d . . . . .
H29 H 0.1545 0.3278 0.1739 0.048 Uiso 1 1 calc R U . . .
C20 C -0.0452(4) 0.7436(4) 0.1348(3) 0.0294(11) Uani 1 1 d . . . . .
C23 C -0.0936(4) 0.6510(4) 0.1624(3) 0.0437(14) Uani 1 1 d . . . . .
H23A H -0.1674 0.6656 0.1436 0.065 Uiso 1 1 calc R U . . .
H23B H -0.1018 0.6430 0.2192 0.065 Uiso 1 1 calc R U . . .
H23C H -0.0425 0.5857 0.1419 0.065 Uiso 1 1 calc R U . . .
C8 C 0.4139(4) 0.8952(4) 0.3380(3) 0.0344(12) Uani 1 1 d . . . . .
H8 H 0.4000 0.9244 0.3871 0.041 Uiso 1 1 calc R U . . .
C15 C 0.2708(4) 1.0311(4) 0.1382(3) 0.0366(13) Uani 1 1 d . . . . .
H15A H 0.2662 1.0346 0.1945 0.055 Uiso 1 1 calc R U . . .
H15B H 0.2565 1.1026 0.1127 0.055 Uiso 1 1 calc R U . . .
H15C H 0.3461 0.9876 0.1192 0.055 Uiso 1 1 calc R U . . .
C30 C 0.0791(4) 0.3679(5) 0.2809(4) 0.0463(15) Uani 1 1 d . . . . .
H30 H 0.0669 0.3016 0.2973 0.056 Uiso 1 1 calc R U . . .
C16 C 0.0666(4) 1.0597(4) 0.1451(3) 0.0372(12) Uani 1 1 d . . . . .
H16A H 0.0069 1.0389 0.1264 0.056 Uiso 1 1 calc R U . . .
H16B H 0.0645 1.1311 0.1232 0.056 Uiso 1 1 calc R U . . .
H16C H 0.0552 1.0587 0.2019 0.056 Uiso 1 1 calc R U . . .
C26 C 0.2088(4) 0.4960(4) 0.1023(3) 0.0343(12) Uani 1 1 d . . . . .
H26 H 0.1821 0.5728 0.0848 0.041 Uiso 1 1 calc R U . . .
C41 C 0.3642(5) 0.1919(5) 0.3030(3) 0.0460(15) Uani 1 1 d . . . . .
H41A H 0.3950 0.1211 0.3294 0.055 Uiso 1 1 calc R U . . .
H41B H 0.2994 0.1911 0.2767 0.055 Uiso 1 1 calc R U . . .
C7 C 0.5214(5) 0.8659(4) 0.3021(3) 0.0414(14) Uani 1 1 d . . . . .
H7 H 0.5814 0.8725 0.3270 0.050 Uiso 1 1 calc R U . . .
C27 C 0.3348(4) 0.4673(5) 0.1076(3) 0.0423(13) Uani 1 1 d . . . . .
H27A H 0.3489 0.5116 0.1441 0.063 Uiso 1 1 calc R U . . .
H27B H 0.3734 0.4793 0.0563 0.063 Uiso 1 1 calc R U . . .
H27C H 0.3634 0.3927 0.1259 0.063 Uiso 1 1 calc R U . . .
C11 C 0.1969(5) 0.8454(4) 0.4214(3) 0.0499(16) Uani 1 1 d . . . . .
H11A H 0.2260 0.7707 0.4101 0.075 Uiso 1 1 calc R U . . .
H11B H 0.1178 0.8613 0.4430 0.075 Uiso 1 1 calc R U . . .
H11C H 0.2408 0.8596 0.4590 0.075 Uiso 1 1 calc R U . . .
C37 C 0.6652(5) 0.3878(5) 0.4469(3) 0.0475(15) Uani 1 1 d . . . . .
H37A H 0.7183 0.3155 0.4508 0.057 Uiso 1 1 calc R U . . .
H37B H 0.6549 0.4186 0.4975 0.057 Uiso 1 1 calc R U . . .
C47 C 0.7755(5) 0.4646(5) 0.2519(3) 0.0556(18) Uani 1 1 d . . . . .
H47A H 0.8390 0.4844 0.2671 0.067 Uiso 1 1 calc R U . . .
H47B H 0.7153 0.5303 0.2392 0.067 Uiso 1 1 calc R U . . .
C42 C 0.4916(6) 0.1410(5) 0.1905(4) 0.0531(16) Uani 1 1 d . . . . .
C40 C 0.3268(5) 0.2734(5) 0.3608(3) 0.0446(14) Uani 1 1 d . . . . .
H40A H 0.2988 0.3447 0.3344 0.054 Uiso 1 1 calc R U . . .
H40B H 0.2652 0.2601 0.3983 0.054 Uiso 1 1 calc R U . . .
C38 C 0.5026(5) 0.3351(5) 0.4884(3) 0.0492(16) Uani 1 1 d . . . . .
H38A H 0.4881 0.3739 0.5359 0.059 Uiso 1 1 calc R U . . .
H38B H 0.5482 0.2612 0.5005 0.059 Uiso 1 1 calc R U . . .
C36 C 0.7108(5) 0.4548(5) 0.3843(3) 0.0505(16) Uani 1 1 d . . . . .
H36A H 0.6549 0.5254 0.3778 0.061 Uiso 1 1 calc R U . . .
H36B H 0.7804 0.4645 0.3986 0.061 Uiso 1 1 calc R U . . .
C5 C 0.5386(5) 0.6529(4) 0.1158(3) 0.0452(14) Uani 1 1 d . . . . .
H5A H 0.6132 0.6372 0.1337 0.068 Uiso 1 1 calc R U . . .
H5B H 0.5467 0.6278 0.0640 0.068 Uiso 1 1 calc R U . . .
H5C H 0.4928 0.6171 0.1519 0.068 Uiso 1 1 calc R U . . .
C34 C 0.0229(5) 0.6335(5) 0.3635(3) 0.0487(16) Uani 1 1 d . . . . .
H34 H 0.0345 0.6996 0.3355 0.058 Uiso 1 1 calc R U . . .
C39 C 0.3943(5) 0.3373(6) 0.4611(3) 0.0546(17) Uani 1 1 d . . . . .
H39A H 0.3456 0.3140 0.5043 0.066 Uiso 1 1 calc R U . . .
H39B H 0.3540 0.4100 0.4418 0.066 Uiso 1 1 calc R U . . .
C28 C 0.1850(5) 0.4337(5) 0.0408(3) 0.0563(17) Uani 1 1 d . . . . .
H28A H 0.2174 0.3577 0.0535 0.084 Uiso 1 1 calc R U . . .
H28B H 0.2189 0.4534 -0.0103 0.084 Uiso 1 1 calc R U . . .
H28C H 0.1035 0.4502 0.0401 0.084 Uiso 1 1 calc R U . . .
C46 C 0.8135(5) 0.4008(7) 0.1833(4) 0.069(2) Uani 1 1 d . . . . .
H46A H 0.8501 0.4391 0.1412 0.083 Uiso 1 1 calc R U . . .
H46B H 0.8692 0.3325 0.1972 0.083 Uiso 1 1 calc R U . . .
C12 C 0.1664(6) 1.0317(5) 0.3644(4) 0.0595(18) Uani 1 1 d . . . . .
H12A H 0.2170 1.0446 0.3978 0.089 Uiso 1 1 calc R U . . .
H12B H 0.0898 1.0492 0.3909 0.089 Uiso 1 1 calc R U . . .
H12C H 0.1671 1.0761 0.3157 0.089 Uiso 1 1 calc R U . . .
C4 C 0.5545(6) 0.8273(5) 0.0566(3) 0.0633(19) Uani 1 1 d . . . . .
H4A H 0.5204 0.9041 0.0566 0.095 Uiso 1 1 calc R U . . .
H4B H 0.5594 0.8051 0.0041 0.095 Uiso 1 1 calc R U . . .
H4C H 0.6301 0.8080 0.0733 0.095 Uiso 1 1 calc R U . . .
O6A O 0.6261(8) 0.2300(7) 0.1416(6) 0.0457(17) Uani 0.510(7) 1 d . . P . .
C45 C 0.7566(6) 0.3121(6) 0.0954(4) 0.073(2) Uani 1 1 d . . . . .
C35 C 0.0955(6) 0.6021(6) 0.4329(3) 0.070(2) Uani 1 1 d . . . . .
H35A H 0.0863 0.5365 0.4602 0.104 Uiso 1 1 calc R U . . .
H35B H 0.0710 0.6587 0.4686 0.104 Uiso 1 1 calc R U . . .
H35C H 0.1748 0.5914 0.4135 0.104 Uiso 1 1 calc R U . . .
C44 C 0.6431(11) 0.3102(11) 0.0633(8) 0.047(2) Uiso 0.510(7) 1 d . . P . .
C33 C -0.1020(6) 0.6557(7) 0.3931(4) 0.084(2) Uani 1 1 d . . . . .
H33A H -0.1470 0.6772 0.3490 0.127 Uiso 1 1 calc R U . . .
H33B H -0.1242 0.7126 0.4285 0.127 Uiso 1 1 calc R U . . .
H33C H -0.1148 0.5916 0.4206 0.127 Uiso 1 1 calc R U . . .
C51 C 0.6147(8) 0.0282(9) 0.4352(7) 0.059(3) Uiso 0.5 1 d D . P . .
C48 C 0.8254(12) 0.1165(12) 0.2907(10) 0.109(7) Uiso 0.5 1 d D . P . .
C50 C 0.6633(7) 0.0897(7) 0.3801(6) 0.150(4) Uiso 1 1 d D . . . .
C52 C 0.6788(10) -0.0639(12) 0.4686(11) 0.096(7) Uiso 0.5 1 d D . P . .
C49 C 0.7766(9) 0.0541(9) 0.3535(6) 0.104(6) Uiso 0.5 1 d D . P . .
C54 C 0.8424(7) -0.0412(8) 0.3889(7) 0.177(5) Uiso 1 1 d D . . . .
C53 C 0.7958(10) -0.0923(11) 0.4507(9) 0.117(7) Uiso 0.5 1 d D . P . .
O6B O 0.5693(9) 0.2722(8) 0.1207(6) 0.0457(17) Uani 0.490(7) 1 d . . P . .
C56 C 0.7254(10) -0.0110(9) 0.4076(9) 0.146(9) Uiso 0.5 1 d D . P . .
C58 C 0.8328(12) 0.1277(12) 0.3201(12) 0.162(13) Uiso 0.5 1 d D . P . .
C59 C 0.8947(11) 0.0250(14) 0.3438(12) 0.268(19) Uiso 0.5 1 d D . P . .
C55 C 0.6668(14) -0.0808(14) 0.4556(13) 0.22(2) Uiso 0.5 1 d D . P . .
C57 C 0.7165(13) 0.1560(12) 0.3351(12) 0.36(3) Uiso 0.5 1 d D . P . .
C43 C 0.5956(12) 0.1572(11) 0.1479(8) 0.054(2) Uiso 0.510(7) 1 d . . P . .
C43B C 0.5515(12) 0.1824(11) 0.1208(8) 0.054(2) Uiso 0.490(7) 1 d . . P . .
C44B C 0.6746(12) 0.2814(11) 0.0768(8) 0.047(2) Uiso 0.490(7) 1 d . . P . .


_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 1.881(4) . ?
Ni1 N2 1.900(4) . ?
Ni1 O1 1.954(3) . ?
Ni1 S1 2.1265(14) . ?
K1 O5 2.747(3) . ?
K1 O3 2.827(3) . ?
K1 O7 2.880(4) . ?
K1 O1 2.881(3) . ?
K1 O2 2.890(4) . ?
K1 O4 2.978(4) . ?
K1 O6B 3.009(10) . ?
K1 O6A 3.020(9) . ?
K1 S1 3.1618(19) . ?
S1 O1 1.656(3) . ?
N1 C13 1.332(5) . ?
N1 C1 1.444(5) . ?
O2 C36 1.419(7) . ?
O2 C47 1.417(6) . ?
O3 C37 1.415(6) . ?
O3 C38 1.425(6) . ?
O5 C41 1.415(6) . ?
O5 C42 1.426(7) . ?
N2 C19 1.333(6) . ?
N2 C24 1.438(6) . ?
O4 C40 1.422(6) . ?
O4 C39 1.430(7) . ?
O7 C46 1.409(7) . ?
O7 C45 1.449(8) . ?
C24 C25 1.392(7) . ?
C24 C32 1.415(6) . ?
C1 C2 1.402(6) . ?
C1 C9 1.401(6) . ?
C13 C18 1.408(6) . ?
C13 C14 1.564(6) . ?
C2 C6 1.390(6) . ?
C2 C3 1.527(7) . ?
C25 C29 1.399(7) . ?
C25 C26 1.517(7) . ?
C14 C16 1.544(7) . ?
C14 C15 1.545(6) . ?
C14 C17 1.541(7) . ?
C32 C31 1.391(7) . ?
C32 C34 1.509(8) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C22 C20 1.537(7) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C10 C9 1.520(7) . ?
C10 C11 1.524(7) . ?
C10 C12 1.537(7) . ?
C10 H10 1.0000 . ?
C18 C19 1.407(6) . ?
C18 H18 0.9500 . ?
C9 C8 1.393(6) . ?
C19 C20 1.561(6) . ?
C3 C5 1.523(7) . ?
C3 C4 1.537(7) . ?
C3 H3 1.0000 . ?
C31 C30 1.379(8) . ?
C31 H31 0.9500 . ?
C6 C7 1.376(7) . ?
C6 H6 0.9500 . ?
C21 C20 1.543(7) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C29 C30 1.377(8) . ?
C29 H29 0.9500 . ?
C20 C23 1.542(6) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C8 C7 1.367(7) . ?
C8 H8 0.9500 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C30 H30 0.9500 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C26 C28 1.538(7) . ?
C26 C27 1.523(7) . ?
C26 H26 1.0000 . ?
C41 C40 1.488(8) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C7 H7 0.9500 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C37 C36 1.500(7) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C47 C46 1.483(9) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C42 C43 1.477(14) . ?
C42 C43B 1.488(15) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C38 C39 1.492(8) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C34 C33 1.532(8) . ?
C34 C35 1.556(8) . ?
C34 H34 1.0000 . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
O6A C43 1.138(14) . ?
O6A C43B 1.386(16) . ?
O6A C44B 1.420(17) . ?
O6A C44 1.671(17) . ?
C45 C44B 1.308(15) . ?
C45 C44 1.609(16) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C44 C44B 0.521(19) . ?
C44 O6B 1.430(16) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C51 C52 1.362(8) . ?
C51 C50 1.394(7) . ?
C48 C49 1.483(7) . ?
C50 C49 1.386(7) . ?
C50 C56 1.397(8) . ?
C50 C57 1.383(8) . ?
C52 C53 1.400(8) . ?
C49 C54 1.412(8) . ?
C54 C53 1.372(8) . ?
C54 C59 1.377(8) . ?
C54 C56 1.401(8) . ?
C53 C55 1.572(18) . ?
O6B C43B 1.283(15) . ?
O6B C44B 1.469(17) . ?
O6B C43 1.501(16) . ?
C56 C55 1.481(8) . ?
C58 C57 1.387(9) . ?
C58 C59 1.398(9) . ?
C43 C43B 0.750(16) . ?

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 N2 99.21(16) . . ?
N1 Ni1 O1 157.57(14) . . ?
N2 Ni1 O1 103.21(14) . . ?
N1 Ni1 S1 110.00(11) . . ?
N2 Ni1 S1 150.32(12) . . ?
O1 Ni1 S1 47.65(9) . . ?
O5 K1 O3 112.73(11) . . ?
O5 K1 O7 111.02(12) . . ?
O3 K1 O7 116.49(11) . . ?
O5 K1 O1 97.06(11) . . ?
O3 K1 O1 85.76(10) . . ?
O7 K1 O1 130.84(12) . . ?
O5 K1 O2 138.77(12) . . ?
O3 K1 O2 58.49(10) . . ?
O7 K1 O2 58.14(11) . . ?
O1 K1 O2 120.31(11) . . ?
O5 K1 O4 57.58(11) . . ?
O3 K1 O4 57.55(10) . . ?
O7 K1 O4 151.02(13) . . ?
O1 K1 O4 78.14(10) . . ?
O2 K1 O4 110.66(10) . . ?
O5 K1 O6B 55.46(19) . . ?
O3 K1 O6B 154.0(2) . . ?
O7 K1 O6B 58.9(2) . . ?
O1 K1 O6B 117.1(2) . . ?
O2 K1 O6B 112.8(2) . . ?
O4 K1 O6B 112.48(19) . . ?
O5 K1 O6A 56.63(18) . . ?
O3 K1 O6A 138.2(2) . . ?
O7 K1 O6A 54.40(19) . . ?
O1 K1 O6A 133.0(2) . . ?
O2 K1 O6A 101.0(2) . . ?
O4 K1 O6A 108.78(19) . . ?
O6B K1 O6A 16.35(18) . . ?
O5 K1 S1 128.39(10) . . ?
O3 K1 S1 73.50(8) . . ?
O7 K1 S1 110.11(10) . . ?
O1 K1 S1 31.37(6) . . ?
O2 K1 S1 89.86(9) . . ?
O4 K1 S1 95.65(9) . . ?
O6B K1 S1 132.5(2) . . ?
O6A K1 S1 147.25(19) . . ?
O1 S1 Ni1 60.70(11) . . ?
O1 S1 K1 64.92(12) . . ?
Ni1 S1 K1 108.17(6) . . ?
S1 O1 Ni1 71.65(12) . . ?
S1 O1 K1 83.71(13) . . ?
Ni1 O1 K1 125.84(14) . . ?
C13 N1 C1 125.3(4) . . ?
C13 N1 Ni1 124.2(3) . . ?
C1 N1 Ni1 110.4(3) . . ?
C36 O2 C47 111.6(4) . . ?
C36 O2 K1 110.2(3) . . ?
C47 O2 K1 106.9(3) . . ?
C37 O3 C38 112.3(4) . . ?
C37 O3 K1 119.8(3) . . ?
C38 O3 K1 121.1(3) . . ?
C41 O5 C42 113.4(4) . . ?
C41 O5 K1 119.6(3) . . ?
C42 O5 K1 126.3(3) . . ?
C19 N2 C24 125.3(4) . . ?
C19 N2 Ni1 123.0(3) . . ?
C24 N2 Ni1 111.7(3) . . ?
C40 O4 C39 113.3(4) . . ?
C40 O4 K1 94.9(3) . . ?
C39 O4 K1 103.7(3) . . ?
C46 O7 C45 109.9(5) . . ?
C46 O7 K1 118.2(3) . . ?
C45 O7 K1 122.1(4) . . ?
C25 C24 C32 120.8(4) . . ?
C25 C24 N2 119.8(4) . . ?
C32 C24 N2 119.3(4) . . ?
C2 C1 C9 121.1(4) . . ?
C2 C1 N1 119.7(4) . . ?
C9 C1 N1 118.7(4) . . ?
N1 C13 C18 120.5(4) . . ?
N1 C13 C14 126.5(4) . . ?
C18 C13 C14 113.0(4) . . ?
C6 C2 C1 118.4(4) . . ?
C6 C2 C3 120.3(4) . . ?
C1 C2 C3 121.3(4) . . ?
C29 C25 C24 118.8(5) . . ?
C29 C25 C26 120.1(5) . . ?
C24 C25 C26 121.0(4) . . ?
C16 C14 C15 105.7(4) . . ?
C16 C14 C17 109.5(4) . . ?
C15 C14 C17 106.1(4) . . ?
C16 C14 C13 108.8(4) . . ?
C15 C14 C13 118.0(4) . . ?
C17 C14 C13 108.5(4) . . ?
C31 C32 C24 118.0(5) . . ?
C31 C32 C34 120.3(5) . . ?
C24 C32 C34 121.8(4) . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C9 C10 C11 112.0(4) . . ?
C9 C10 C12 111.8(4) . . ?
C11 C10 C12 109.9(4) . . ?
C9 C10 H10 107.7 . . ?
C11 C10 H10 107.7 . . ?
C12 C10 H10 107.7 . . ?
C13 C18 C19 131.6(4) . . ?
C13 C18 H18 114.2 . . ?
C19 C18 H18 114.2 . . ?
C8 C9 C1 117.8(4) . . ?
C8 C9 C10 120.3(4) . . ?
C1 C9 C10 121.8(4) . . ?
N2 C19 C18 121.2(4) . . ?
N2 C19 C20 126.4(4) . . ?
C18 C19 C20 112.4(4) . . ?
C5 C3 C4 109.1(4) . . ?
C5 C3 C2 111.9(4) . . ?
C4 C3 C2 112.3(5) . . ?
C5 C3 H3 107.8 . . ?
C4 C3 H3 107.8 . . ?
C2 C3 H3 107.8 . . ?
C30 C31 C32 121.7(5) . . ?
C30 C31 H31 119.2 . . ?
C32 C31 H31 119.2 . . ?
C7 C6 C2 120.9(5) . . ?
C7 C6 H6 119.5 . . ?
C2 C6 H6 119.5 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C30 C29 C25 120.9(5) . . ?
C30 C29 H29 119.5 . . ?
C25 C29 H29 119.5 . . ?
C21 C20 C23 105.5(4) . . ?
C21 C20 C22 109.5(4) . . ?
C23 C20 C22 105.9(4) . . ?
C21 C20 C19 108.1(4) . . ?
C23 C20 C19 118.0(4) . . ?
C22 C20 C19 109.6(4) . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C7 C8 C9 121.6(5) . . ?
C7 C8 H8 119.2 . . ?
C9 C8 H8 119.2 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C29 C30 C31 119.8(5) . . ?
C29 C30 H30 120.1 . . ?
C31 C30 H30 120.1 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C25 C26 C28 113.6(4) . . ?
C25 C26 C27 110.0(4) . . ?
C28 C26 C27 110.6(4) . . ?
C25 C26 H26 107.5 . . ?
C28 C26 H26 107.5 . . ?
C27 C26 H26 107.5 . . ?
O5 C41 C40 108.9(4) . . ?
O5 C41 H41A 109.9 . . ?
C40 C41 H41A 109.9 . . ?
O5 C41 H41B 109.9 . . ?
C40 C41 H41B 109.9 . . ?
H41A C41 H41B 108.3 . . ?
C8 C7 C6 120.1(5) . . ?
C8 C7 H7 120.0 . . ?
C6 C7 H7 120.0 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
O3 C37 C36 107.9(4) . . ?
O3 C37 H37A 110.1 . . ?
C36 C37 H37A 110.1 . . ?
O3 C37 H37B 110.1 . . ?
C36 C37 H37B 110.1 . . ?
H37A C37 H37B 108.4 . . ?
O2 C47 C46 108.9(5) . . ?
O2 C47 H47A 109.9 . . ?
C46 C47 H47A 109.9 . . ?
O2 C47 H47B 109.9 . . ?
C46 C47 H47B 109.9 . . ?
H47A C47 H47B 108.3 . . ?
O5 C42 C43 109.5(6) . . ?
O5 C42 C43B 112.7(7) . . ?
C43 C42 C43B 29.3(6) . . ?
O4 C40 C41 107.7(5) . . ?
O4 C40 H40A 110.2 . . ?
C41 C40 H40A 110.2 . . ?
O4 C40 H40B 110.2 . . ?
C41 C40 H40B 110.2 . . ?
H40A C40 H40B 108.5 . . ?
O3 C38 C39 107.1(4) . . ?
O3 C38 H38A 110.3 . . ?
C39 C38 H38A 110.3 . . ?
O3 C38 H38B 110.3 . . ?
C39 C38 H38B 110.3 . . ?
H38A C38 H38B 108.6 . . ?
O2 C36 C37 108.8(5) . . ?
O2 C36 H36A 109.9 . . ?
C37 C36 H36A 109.9 . . ?
O2 C36 H36B 109.9 . . ?
C37 C36 H36B 109.9 . . ?
H36A C36 H36B 108.3 . . ?
C3 C5 H5A 109.5 . . ?
C3 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C3 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C32 C34 C33 111.4(5) . . ?
C32 C34 C35 109.8(5) . . ?
C33 C34 C35 110.2(5) . . ?
C32 C34 H34 108.5 . . ?
C33 C34 H34 108.5 . . ?
C35 C34 H34 108.5 . . ?
O4 C39 C38 107.4(5) . . ?
O4 C39 H39A 110.2 . . ?
C38 C39 H39A 110.2 . . ?
O4 C39 H39B 110.2 . . ?
C38 C39 H39B 110.2 . . ?
H39A C39 H39B 108.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
O7 C46 C47 109.1(5) . . ?
O7 C46 H46A 109.9 . . ?
C47 C46 H46A 109.9 . . ?
O7 C46 H46B 109.9 . . ?
C47 C46 H46B 109.9 . . ?
H46A C46 H46B 108.3 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C43 O6A C43B 32.8(8) . . ?
C43 O6A C44B 132.4(12) . . ?
C43B O6A C44B 112.4(11) . . ?
C43 O6A C44 130.1(11) . . ?
C43B O6A C44 102.9(9) . . ?
C44B O6A C44 17.1(8) . . ?
C43 O6A K1 114.5(9) . . ?
C43B O6A K1 114.5(7) . . ?
C44B O6A K1 110.6(7) . . ?
C44 O6A K1 104.2(6) . . ?
C44B C45 O7 112.1(8) . . ?
C44B C45 C44 16.9(8) . . ?
O7 C45 C44 105.4(7) . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C44B C44 O6B 84(3) . . ?
C44B C44 C45 47(3) . . ?
O6B C44 C45 113.3(10) . . ?
C44B C44 O6A 53(3) . . ?
O6B C44 O6A 30.9(5) . . ?
C45 C44 O6A 86.9(8) . . ?
C34 C33 H33A 109.5 . . ?
C34 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C34 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C52 C51 C50 120.9(6) . . ?
C49 C50 C56 62.0(5) . . ?
C49 C50 C57 58.9(6) . . ?
C56 C50 C57 120.5(7) . . ?
C49 C50 C51 120.6(6) . . ?
C56 C50 C51 58.6(5) . . ?
C57 C50 C51 171.3(12) . . ?
C51 C52 C53 118.7(7) . . ?
C50 C49 C54 117.8(5) . . ?
C50 C49 C48 120.0(7) . . ?
C54 C49 C48 122.2(7) . . ?
C53 C54 C59 163.3(15) . . ?
C53 C54 C56 60.1(6) . . ?
C59 C54 C56 121.4(7) . . ?
C53 C54 C49 120.3(6) . . ?
C59 C54 C49 60.5(6) . . ?
C56 C54 C49 61.3(5) . . ?
C54 C53 C52 120.0(7) . . ?
C54 C53 C55 118.1(10) . . ?
C52 C53 C55 14.3(15) . . ?
C43B O6B C44 124.1(11) . . ?
C43B O6B C44B 115.7(11) . . ?
C44 O6B C44B 20.7(7) . . ?
C43B O6B C43 30.0(7) . . ?
C44 O6B C43 121.5(10) . . ?
C44B O6B C43 104.2(10) . . ?
C43B O6B K1 119.6(8) . . ?
C44 O6B K1 112.4(7) . . ?
C44B O6B K1 109.5(7) . . ?
C43 O6B K1 102.5(7) . . ?
C50 C56 C54 117.8(6) . . ?
C50 C56 C55 119.7(8) . . ?
C54 C56 C55 122.5(8) . . ?
C57 C58 C59 118.1(7) . . ?
C54 C59 C58 120.4(7) . . ?
C56 C55 C53 54.1(6) . . ?
C58 C57 C50 121.3(7) . . ?
C43B C43 O6A 92.0(18) . . ?
C43B C43 C42 76.1(16) . . ?
O6A C43 C42 129.4(12) . . ?
C43B C43 O6B 58.7(15) . . ?
O6A C43 O6B 34.6(6) . . ?
C42 C43 O6B 107.3(9) . . ?
C43 C43B O6B 91.3(18) . . ?
C43 C43B O6A 55.2(15) . . ?
O6B C43B O6A 37.2(6) . . ?
C43 C43B C42 74.6(16) . . ?
O6B C43B C42 119.8(11) . . ?
O6A C43B C42 111.1(10) . . ?
C44 C44B C45 116(3) . . ?
C44 C44B O6A 110(3) . . ?
C45 C44B O6A 111.5(12) . . ?
C44 C44B O6B 75(3) . . ?
C45 C44B O6B 132.3(12) . . ?
O6A C44B O6B 34.5(5) . . ?

_refine_diff_density_max         1.585
_refine_diff_density_min         -0.961
_refine_diff_density_rms         0.091

####################################################################### 
# 
# 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_n_a
_database_code_depnum_ccdc_archive 'CCDC 1847164'
_audit_update_record             
;
2018-06-04 deposited with the CCDC.
2018-07-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C47 H77 K N2 Ni O6 S2, 2(C7 H8)'
_chemical_formula_sum            'C61 H93 K N2 Ni O6 S2'
_chemical_formula_weight         1112.30

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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 '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'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.8138(16)
_cell_length_b                   13.3400(17)
_cell_length_c                   20.566(3)
_cell_angle_alpha                80.905(4)
_cell_angle_beta                 87.457(4)
_cell_angle_gamma                62.801(4)
_cell_volume                     3085.8(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    371
_cell_measurement_theta_min      1.76
_cell_measurement_theta_max      26.0

_exptl_crystal_description       Plate
_exptl_crystal_colour            Yellow
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.02
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.197
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1200
_exptl_absorpt_coefficient_mu    0.498
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9070
_exptl_absorpt_correction_T_max  0.9901
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Kappa Apex II'
_diffrn_measurement_method       'Omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            12552
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0684
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.00
_diffrn_reflns_theta_max         26.47
_reflns_number_total             12552
_reflns_number_gt                8895
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0659P)²+7.0044P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         12552
_refine_ls_number_parameters     650
_refine_ls_number_restraints     443
_refine_ls_R_factor_all          0.0992
_refine_ls_R_factor_gt           0.0635
_refine_ls_wR_factor_ref         0.1642
_refine_ls_wR_factor_gt          0.1444
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_restrained_S_all      1.614
_refine_ls_shift/su_max          0.100
_refine_ls_shift/su_mean         0.008

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.9063(5) 0.5808(5) 0.2934(3) 0.0204(12) Uani 1 1 d . A 1
C2 C 0.8614(6) 0.6989(6) 0.2783(3) 0.0275(14) Uani 1 1 d . A 1
C3 C 0.7959(6) 0.7626(6) 0.2134(3) 0.0333(16) Uani 1 1 d . A 1
H3 H 0.8170 0.7052 0.1829 0.040 Uiso 1 1 calc R A 1
C4 C 0.6671(8) 0.8132(10) 0.2206(5) 0.093(4) Uani 1 1 d . A 1
H4A H 0.6448 0.7524 0.2359 0.140 Uiso 1 1 calc R A 1
H4B H 0.6276 0.8546 0.1780 0.140 Uiso 1 1 calc R A 1
H4C H 0.6435 0.8659 0.2528 0.140 Uiso 1 1 calc R A 1
C5 C 0.8332(14) 0.8523(11) 0.1808(5) 0.111(5) Uani 1 1 d . A 1
H5A H 0.7991 0.9184 0.2041 0.167 Uiso 1 1 calc R A 1
H5B H 0.8052 0.8764 0.1347 0.167 Uiso 1 1 calc R A 1
H5C H 0.9190 0.8194 0.1829 0.167 Uiso 1 1 calc R A 1
C6 C 0.8803(7) 0.7565(7) 0.3239(3) 0.0398(18) Uani 1 1 d . A 1
H6 H 0.8506 0.8370 0.3145 0.048 Uiso 1 1 calc R A 1
C7 C 0.9419(7) 0.6978(8) 0.3829(3) 0.045(2) Uani 1 1 d . A 1
H7 H 0.9535 0.7381 0.4137 0.054 Uiso 1 1 calc R A 1
C8 C 0.9859(6) 0.5816(7) 0.3965(3) 0.0360(17) Uani 1 1 d . A 1
H8 H 1.0285 0.5421 0.4368 0.043 Uiso 1 1 calc R A 1
C9 C 0.9699(5) 0.5204(6) 0.3528(3) 0.0251(14) Uani 1 1 d . A 1
C10 C 1.0205(6) 0.3916(6) 0.3703(3) 0.0327(16) Uani 1 1 d . A 1
H10 H 1.0041 0.3621 0.3323 0.039 Uiso 1 1 calc R A 1
C11 C 0.9630(7) 0.3577(6) 0.4309(3) 0.0410(18) Uani 1 1 d . A 1
H11A H 0.9828 0.3809 0.4696 0.061 Uiso 1 1 calc R A 1
H11B H 0.9918 0.2749 0.4383 0.061 Uiso 1 1 calc R A 1
H11C H 0.8776 0.3958 0.4236 0.061 Uiso 1 1 calc R A 1
C12 C 1.1541(7) 0.3330(9) 0.3834(5) 0.068(3) Uani 1 1 d . A 1
H12A H 1.1917 0.3571 0.3459 0.101 Uiso 1 1 calc R A 1
H12B H 1.1840 0.2500 0.3892 0.101 Uiso 1 1 calc R A 1
H12C H 1.1717 0.3545 0.4234 0.101 Uiso 1 1 calc R A 1
C13 C 0.9444(5) 0.4787(5) 0.1992(3) 0.0200(12) Uani 1 1 d . A 1
C14 C 1.0631(6) 0.4810(6) 0.1791(3) 0.0308(15) Uani 1 1 d . A 1
C15 C 1.1613(6) 0.3565(7) 0.1874(4) 0.048(2) Uani 1 1 d . A 1
H15A H 1.2371 0.3561 0.1778 0.071 Uiso 1 1 calc R A 1
H15B H 1.1457 0.3151 0.1569 0.071 Uiso 1 1 calc R A 1
H15C H 1.1635 0.3194 0.2328 0.071 Uiso 1 1 calc R A 1
C16 C 1.1052(7) 0.5469(8) 0.2170(4) 0.053(2) Uani 1 1 d . A 1
H16A H 1.1789 0.5426 0.1989 0.079 Uiso 1 1 calc R A 1
H16B H 1.1178 0.5132 0.2636 0.079 Uiso 1 1 calc R A 1
H16C H 1.0456 0.6269 0.2125 0.079 Uiso 1 1 calc R A 1
C17 C 1.0526(6) 0.5359(7) 0.1063(3) 0.0395(18) Uani 1 1 d . A 1
H17A H 0.9890 0.6142 0.1007 0.059 Uiso 1 1 calc R A 1
H17B H 1.0355 0.4915 0.0786 0.059 Uiso 1 1 calc R A 1
H17C H 1.1266 0.5370 0.0933 0.059 Uiso 1 1 calc R A 1
C18 C 0.9123(5) 0.4212(5) 0.1590(3) 0.0195(12) Uani 1 1 d . A 1
H18 H 0.9624 0.3980 0.1231 0.023 Uiso 1 1 calc R A 1
C19 C 0.8209(5) 0.3914(5) 0.1618(3) 0.0170(11) Uani 1 1 d . A 1
C20 C 0.8271(5) 0.3168(5) 0.1083(3) 0.0228(13) Uani 1 1 d . A 1
C21 C 0.9469(6) 0.2075(6) 0.1175(3) 0.0353(16) Uani 1 1 d . A 1
H21A H 0.9543 0.1662 0.1622 0.053 Uiso 1 1 calc R A 1
H21B H 1.0108 0.2288 0.1104 0.053 Uiso 1 1 calc R A 1
H21C H 0.9513 0.1586 0.0855 0.053 Uiso 1 1 calc R A 1
C22 C 0.8200(7) 0.3864(7) 0.0395(3) 0.0390(18) Uani 1 1 d . A 1
H22A H 0.8253 0.3406 0.0054 0.058 Uiso 1 1 calc R A 1
H22B H 0.8850 0.4063 0.0355 0.058 Uiso 1 1 calc R A 1
H22C H 0.7452 0.4563 0.0339 0.058 Uiso 1 1 calc R A 1
C23 C 0.7324(6) 0.2766(6) 0.1071(3) 0.0342(16) Uani 1 1 d . A 1
H23A H 0.6546 0.3429 0.1022 0.051 Uiso 1 1 calc R A 1
H23B H 0.7374 0.2262 0.1484 0.051 Uiso 1 1 calc R A 1
H23C H 0.7447 0.2349 0.0700 0.051 Uiso 1 1 calc R A 1
C24 C 0.6460(5) 0.3938(5) 0.2168(3) 0.0190(12) Uani 1 1 d . A 1
C25 C 0.6661(5) 0.2940(5) 0.2605(3) 0.0223(13) Uani 1 1 d . A 1
C26 C 0.7890(6) 0.2091(5) 0.2856(3) 0.0258(14) Uani 1 1 d . A 1
H26 H 0.8442 0.2216 0.2534 0.031 Uiso 1 1 calc R A 1
C27 C 0.8184(6) 0.2284(6) 0.3520(4) 0.0395(17) Uani 1 1 d . A 1
H27A H 0.8002 0.3086 0.3497 0.059 Uiso 1 1 calc R A 1
H27B H 0.9021 0.1799 0.3628 0.059 Uiso 1 1 calc R A 1
H27C H 0.7719 0.2089 0.3860 0.059 Uiso 1 1 calc R A 1
C28 C 0.8127(8) 0.0854(6) 0.2885(4) 0.052(2) Uani 1 1 d . A 1
H28A H 0.7616 0.0689 0.3207 0.078 Uiso 1 1 calc R A 1
H28B H 0.8950 0.0344 0.3018 0.078 Uiso 1 1 calc R A 1
H28C H 0.7968 0.0734 0.2450 0.078 Uiso 1 1 calc R A 1
C29 C 0.5705(6) 0.2748(6) 0.2798(3) 0.0336(16) Uani 1 1 d . A 1
H29 H 0.5821 0.2086 0.3100 0.040 Uiso 1 1 calc R A 1
C30 C 0.4584(6) 0.3515(7) 0.2554(4) 0.044(2) Uani 1 1 d . A 1
H30 H 0.3933 0.3394 0.2704 0.052 Uiso 1 1 calc R A 1
C31 C 0.4410(6) 0.4448(7) 0.2094(4) 0.0385(17) Uani 1 1 d . A 1
H31 H 0.3642 0.4943 0.1914 0.046 Uiso 1 1 calc R A 1
C32 C 0.5330(5) 0.4686(6) 0.1886(3) 0.0265(14) Uani 1 1 d . A 1
C33 C 0.5128(6) 0.5703(6) 0.1369(3) 0.0337(16) Uani 1 1 d . A 1
H33 H 0.5913 0.5602 0.1208 0.040 Uiso 1 1 calc R A 1
C34 C 0.4541(10) 0.6824(7) 0.1630(4) 0.067(3) Uani 1 1 d . A 1
H34A H 0.3782 0.6932 0.1810 0.101 Uiso 1 1 calc R A 1
H34B H 0.4419 0.7450 0.1272 0.101 Uiso 1 1 calc R A 1
H34C H 0.5042 0.6819 0.1979 0.101 Uiso 1 1 calc R A 1
C35 C 0.4399(8) 0.5778(8) 0.0773(4) 0.060(3) Uani 1 1 d . A 1
H35A H 0.4775 0.5058 0.0596 0.090 Uiso 1 1 calc R A 1
H35B H 0.4349 0.6403 0.0433 0.090 Uiso 1 1 calc R A 1
H35C H 0.3607 0.5921 0.0911 0.090 Uiso 1 1 calc R A 1
C36 C 0.5556(6) 0.7315(6) 0.5187(4) 0.0370(17) Uani 1 1 d . A 1
H36A H 0.5887 0.7426 0.5580 0.044 Uiso 1 1 calc R A 1
H36B H 0.6178 0.6660 0.5004 0.044 Uiso 1 1 calc R A 1
C37 C 0.4534(6) 0.7086(6) 0.5373(3) 0.0317(15) Uani 1 1 d . A 1
H37A H 0.4750 0.6476 0.5759 0.038 Uiso 1 1 calc R A 1
H37B H 0.3865 0.7783 0.5489 0.038 Uiso 1 1 calc R A 1
C38 C 0.3346(6) 0.6363(6) 0.4977(3) 0.0308(15) Uani 1 1 d . A 1
H38A H 0.2622 0.6989 0.5114 0.037 Uiso 1 1 calc R A 1
H38B H 0.3634 0.5716 0.5344 0.037 Uiso 1 1 calc R A 1
C39 C 0.3091(6) 0.5999(5) 0.4377(3) 0.0289(14) Uani 1 1 d . A 1
H39A H 0.3828 0.5430 0.4213 0.035 Uiso 1 1 calc R A 1
H39B H 0.2561 0.5645 0.4485 0.035 Uiso 1 1 calc R A 1
C40 C 0.2321(6) 0.6706(6) 0.3281(3) 0.0305(15) Uani 1 1 d . A 1
H40A H 0.1884 0.6251 0.3363 0.037 Uiso 1 1 calc R A 1
H40B H 0.3068 0.6256 0.3073 0.037 Uiso 1 1 calc R A 1
C41 C 0.1603(6) 0.7815(6) 0.2841(4) 0.0374(17) Uani 1 1 d . A 1
H41A H 0.1368 0.7667 0.2428 0.045 Uiso 1 1 calc R A 1
H41B H 0.0883 0.8286 0.3064 0.045 Uiso 1 1 calc R A 1
C42 C 0.1632(7) 0.9528(7) 0.2355(4) 0.048(2) Uani 1 1 d . A 1
H42A H 0.1056 1.0011 0.2651 0.058 Uiso 1 1 calc R A 1
H42B H 0.1199 0.9513 0.1973 0.058 Uiso 1 1 calc R A 1
C43 C 0.2457(7) 1.0003(7) 0.2127(5) 0.057(2) Uani 1 1 d . A 1
H43A H 0.3060 0.9493 0.1853 0.069 Uiso 1 1 calc R A 1
H43B H 0.2024 1.0762 0.1856 0.069 Uiso 1 1 calc R A 1
C44 C 0.3811(7) 1.0532(7) 0.2478(5) 0.060(3) Uani 1 1 d . A 1
H44A H 0.3407 1.1268 0.2180 0.072 Uiso 1 1 calc R A 1
H44B H 0.4448 0.9989 0.2234 0.072 Uiso 1 1 calc R A 1
C45 C 0.4303(7) 1.0695(6) 0.3057(6) 0.069(3) Uani 1 1 d . A 1
H45A H 0.4832 1.1040 0.2916 0.083 Uiso 1 1 calc R A 1
H45B H 0.3662 1.1222 0.3306 0.083 Uiso 1 1 calc R A 1
C46 C 0.5556(7) 0.9685(7) 0.4007(5) 0.053(2) Uani 1 1 d . A 1
H46A H 0.5009 1.0284 0.4257 0.064 Uiso 1 1 calc R A 1
H46B H 0.6181 0.9890 0.3841 0.064 Uiso 1 1 calc R A 1
C47 C 0.6090(6) 0.8557(7) 0.4453(4) 0.0423(19) Uani 1 1 d . A 1
H47A H 0.6627 0.7950 0.4205 0.051 Uiso 1 1 calc R A 1
H47B H 0.6545 0.8588 0.4819 0.051 Uiso 1 1 calc R A 1
C50 C 0.4114(11) 0.1939(11) 0.0562(6) 0.049(4) Uiso 0.50 1 d PD B 1
C51 C 0.3636(11) 0.1180(11) 0.0765(7) 0.069(5) Uiso 0.50 1 d PD B 1
C52 C 0.2579(13) 0.1331(13) 0.0463(8) 0.080(6) Uiso 0.50 1 d PD B 1
C53 C 0.1963(9) 0.2309(10) -0.0024(6) 0.034(3) Uiso 0.50 1 d PD B 1
C54 C 0.2544(9) 0.2937(9) -0.0296(5) 0.089(3) Uiso 1 1 d D B 1
C56 C 0.5148(16) 0.1812(19) 0.0888(10) 0.073(7) Uiso 0.50 1 d PD B 1
C57 C 0.3613(15) 0.2256(18) 0.0104(10) 0.071(6) Uiso 0.50 1 d PD B 1
C58 C 0.3811(16) 0.2825(16) 0.0563(9) 0.057(4) Uiso 0.50 1 d P B 1
C59 C 0.4843(14) 0.2251(15) 0.1037(8) 0.039(4) Uiso 0.50 1 d P B 1
C60 C 0.5588(15) 0.1198(16) 0.1009(8) 0.048(4) Uiso 0.50 1 d P B 1
C61 C 0.5441(19) 0.0567(18) 0.0572(10) 0.072(6) Uiso 0.50 1 d P B 1
C62 C 0.4440(19) 0.1082(19) 0.0121(11) 0.075(6) Uiso 0.50 1 d P B 1
C55 C 0.3503(13) 0.2901(13) 0.0069(8) 0.066(5) Uiso 0.50 1 d PD B 1
K1 K 0.41654(11) 0.79391(11) 0.35716(7) 0.0267(3) Uani 1 1 d . A 1
N1 N 0.8794(4) 0.5210(4) 0.2503(2) 0.0167(10) Uani 1 1 d . A 1
N2 N 0.7383(4) 0.4261(4) 0.2069(2) 0.0154(10) Uani 1 1 d . A 1
Ni1 Ni 0.73849(6) 0.51144(6) 0.27300(3) 0.01448(19) Uani 1 1 d . A 1
O1 O 0.5158(4) 0.8318(4) 0.4707(2) 0.0339(11) Uani 1 1 d . A 1
O2 O 0.4214(4) 0.6742(4) 0.4823(2) 0.0288(10) Uani 1 1 d . A 1
O3 O 0.2550(4) 0.6980(3) 0.3886(2) 0.0257(9) Uani 1 1 d . A 1
O4 O 0.2298(4) 0.8400(4) 0.2697(2) 0.0338(11) Uani 1 1 d . A 1
O5 O 0.3006(4) 1.0102(4) 0.2684(3) 0.0469(14) Uani 1 1 d . A 1
O6 O 0.4944(4) 0.9623(4) 0.3472(3) 0.0405(12) Uani 1 1 d . A 1
S1 S 0.57873(12) 0.53600(12) 0.32742(7) 0.0197(3) Uani 1 1 d . A 1
S2 S 0.68575(13) 0.59408(13) 0.36157(7) 0.0230(3) Uani 1 1 d . A 1
C90 C 0.1837(14) -0.0015(16) 0.4695(9) 0.063(5) Uiso 0.50 1 d PD . 1
C96 C -0.1443(15) 0.0152(19) 0.5414(10) 0.069(6) Uiso 0.50 1 d PD . 1
C92 C 0.0215(16) -0.0532(19) 0.4651(10) 0.099(8) Uiso 0.50 1 d PD . 1
C93 C -0.0361(13) 0.0102(16) 0.5156(8) 0.061(5) Uiso 0.50 1 d PD . 1
C94 C 0.0156(16) 0.070(2) 0.5424(11) 0.093(8) Uiso 0.50 1 d PD . 1
C95 C 0.1257(16) 0.0606(19) 0.5213(10) 0.099(8) Uiso 0.50 1 d PD . 1
C91 C 0.1301(15) -0.0580(17) 0.4414(9) 0.107(9) Uiso 0.50 1 d PD . 1
C80 C 0.9803(11) -0.0556(17) 1.0371(10) 0.080(8) Uiso 0.50 1 d PD . 4
C84 C 1.0403(15) 0.070(2) 0.9637(16) 0.126(13) Uiso 0.50 1 d PD . 4
C81 C 0.8665(11) 0.0003(13) 1.0084(8) 0.077(6) Uiso 0.50 1 d PD . 4
C82 C 0.8354(8) 0.0949(11) 0.9561(7) 0.122(5) Uiso 1 1 d D . 4
C83 C 0.9256(14) 0.1255(15) 0.9329(8) 0.084(7) Uiso 0.50 1 d PD . 4
C85 C 1.0708(10) -0.0281(14) 1.0115(9) 0.080(6) Uiso 0.50 1 d PD . 4


_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
C1 C2 1.393(9) . ?
C1 C9 1.409(8) . ?
C1 N1 1.429(7) . ?
C2 C6 1.396(9) . ?
C2 C3 1.516(9) . ?
C3 C4 1.481(12) . ?
C3 C5 1.532(11) . ?
C3 H3 1.0000 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C7 1.388(11) . ?
C6 H6 0.9500 . ?
C7 C8 1.370(11) . ?
C7 H7 0.9500 . ?
C8 C9 1.384(9) . ?
C8 H8 0.9500 . ?
C9 C10 1.520(10) . ?
C10 C11 1.531(10) . ?
C10 C12 1.537(10) . ?
C10 H10 1.0000 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 N1 1.342(7) . ?
C13 C18 1.398(8) . ?
C13 C14 1.572(8) . ?
C14 C16 1.536(9) . ?
C14 C17 1.542(9) . ?
C14 C15 1.546(11) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C19 1.395(8) . ?
C18 H18 0.9500 . ?
C19 N2 1.341(7) . ?
C19 C20 1.571(7) . ?
C20 C23 1.539(8) . ?
C20 C22 1.546(9) . ?
C20 C21 1.553(9) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C25 1.406(9) . ?
C24 C32 1.414(8) . ?
C24 N2 1.430(7) . ?
C25 C29 1.391(8) . ?
C25 C26 1.512(9) . ?
C26 C27 1.522(9) . ?
C26 C28 1.526(9) . ?
C26 H26 1.0000 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.385(10) . ?
C29 H29 0.9500 . ?
C30 C31 1.374(11) . ?
C30 H30 0.9500 . ?
C31 C32 1.387(9) . ?
C31 H31 0.9500 . ?
C32 C33 1.512(9) . ?
C33 C34 1.511(11) . ?
C33 C35 1.537(9) . ?
C33 H33 1.0000 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 O1 1.423(9) . ?
C36 C37 1.497(9) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 O2 1.425(8) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 O2 1.423(7) . ?
C38 C39 1.495(9) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 O3 1.424(8) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 O3 1.428(7) . ?
C40 C41 1.504(9) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 O4 1.424(8) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 O4 1.426(8) . ?
C42 C43 1.486(11) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 O5 1.425(11) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 O5 1.414(9) . ?
C44 C45 1.461(14) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 O6 1.432(10) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 O6 1.414(10) . ?
C46 C47 1.500(12) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 O1 1.429(8) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C50 C51 1.408(10) . ?
C50 C55 1.425(10) . ?
C50 C56 1.439(11) . ?
C51 C52 1.430(10) . ?
C52 C53 1.429(10) . ?
C53 C54 1.399(9) . ?
C54 C55 1.445(10) . ?
C54 C57 1.451(14) . ?
C57 C58 1.40(3) . ?
C57 C62 1.43(3) . ?
C58 C59 1.50(2) . ?
C59 C60 1.30(2) . ?
C60 C61 1.40(3) . ?
C61 C62 1.44(3) . ?
K1 O2 2.794(5) . ?
K1 O6 2.823(5) . ?
K1 O4 2.833(5) . ?
K1 O3 2.895(4) . ?
K1 O5 2.919(5) . ?
K1 O1 2.923(5) . ?
K1 S1 3.248(2) . ?
K1 S2 3.249(2) . ?
N1 Ni1 1.900(4) . ?
N2 Ni1 1.906(4) . ?
Ni1 S2 2.1989(15) . ?
Ni1 S1 2.2023(15) . ?
S1 S2 2.050(2) . ?
C90 C96 0.67(2) 2_556 ?
C90 C91 1.420(10) . ?
C90 C95 1.421(10) . ?
C90 C93 1.95(2) 2_556 ?
C96 C90 0.67(2) 2_556 ?
C96 C91 0.81(2) 2_556 ?
C96 C93 1.438(11) . ?
C96 C95 1.70(2) 2_556 ?
C96 C92 1.86(2) 2_556 ?
C92 C94 0.64(2) 2_556 ?
C92 C93 0.84(2) 2_556 ?
C92 C93 1.406(10) . ?
C92 C91 1.432(10) . ?
C92 C96 1.86(2) 2_556 ?
C92 C95 1.94(2) 2_556 ?
C93 C92 0.84(2) 2_556 ?
C93 C93 1.06(3) 2_556 ?
C93 C94 1.426(10) . ?
C93 C91 1.42(2) 2_556 ?
C93 C94 1.66(2) 2_556 ?
C93 C90 1.95(2) 2_556 ?
C93 C95 2.02(2) 2_556 ?
C94 C92 0.64(2) 2_556 ?
C94 C95 1.413(10) . ?
C94 C93 1.66(2) 2_556 ?
C94 C91 1.96(2) 2_556 ?
C95 C96 1.70(2) 2_556 ?
C95 C92 1.94(2) 2_556 ?
C95 C93 2.02(2) 2_556 ?
C91 C96 0.81(2) 2_556 ?
C91 C93 1.42(2) 2_556 ?
C91 C94 1.96(2) 2_556 ?
C80 C84 0.40(3) 2_757 ?
C80 C83 1.248(14) 2_757 ?
C80 C85 1.310(17) 2_757 ?
C80 C81 1.405(10) . ?
C80 C85 1.425(10) . ?
C84 C80 0.40(3) 2_757 ?
C84 C81 1.227(14) 2_757 ?
C84 C85 1.415(10) . ?
C84 C83 1.431(10) . ?
C84 C85 1.783(19) 2_757 ?
C81 C85 1.072(18) 2_757 ?
C81 C84 1.227(14) 2_757 ?
C81 C82 1.435(10) . ?
C82 C85 1.259(12) 2_757 ?
C82 C83 1.433(10) . ?
C83 C80 1.248(14) 2_757 ?
C83 C85 1.573(18) 2_757 ?
C85 C81 1.072(18) 2_757 ?
C85 C82 1.259(12) 2_757 ?
C85 C80 1.310(17) 2_757 ?
C85 C83 1.573(18) 2_757 ?
C85 C85 1.67(2) 2_757 ?
C85 C84 1.783(19) 2_757 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 C9 121.2(5) . . ?
C2 C1 N1 119.4(5) . . ?
C9 C1 N1 119.2(5) . . ?
C1 C2 C6 118.2(6) . . ?
C1 C2 C3 120.8(5) . . ?
C6 C2 C3 121.0(6) . . ?
C4 C3 C2 111.7(6) . . ?
C4 C3 C5 111.4(9) . . ?
C2 C3 C5 112.5(6) . . ?
C4 C3 H3 106.9 . . ?
C2 C3 H3 107.0 . . ?
C5 C3 H3 106.9 . . ?
C7 C6 C2 120.9(7) . . ?
C7 C6 H6 119.5 . . ?
C2 C6 H6 119.5 . . ?
C8 C7 C6 119.8(6) . . ?
C8 C7 H7 120.1 . . ?
C6 C7 H7 120.1 . . ?
C7 C8 C9 121.6(7) . . ?
C7 C8 H8 119.2 . . ?
C9 C8 H8 119.2 . . ?
C8 C9 C1 118.2(6) . . ?
C8 C9 C10 119.5(6) . . ?
C1 C9 C10 122.3(5) . . ?
C9 C10 C11 111.5(5) . . ?
C9 C10 C12 112.4(7) . . ?
C11 C10 C12 108.6(6) . . ?
C9 C10 H10 108.1 . . ?
C11 C10 H10 108.1 . . ?
C12 C10 H10 108.1 . . ?
N1 C13 C18 120.9(5) . . ?
N1 C13 C14 126.3(5) . . ?
C18 C13 C14 112.7(5) . . ?
C16 C14 C17 105.4(6) . . ?
C16 C14 C15 106.8(6) . . ?
C17 C14 C15 109.4(6) . . ?
C16 C14 C13 118.0(5) . . ?
C17 C14 C13 109.0(5) . . ?
C15 C14 C13 108.1(5) . . ?
C19 C18 C13 132.2(5) . . ?
C19 C18 H18 113.9 . . ?
C13 C18 H18 113.9 . . ?
N2 C19 C18 120.4(5) . . ?
N2 C19 C20 126.1(5) . . ?
C18 C19 C20 113.5(5) . . ?
C23 C20 C22 105.9(5) . . ?
C23 C20 C21 106.4(5) . . ?
C22 C20 C21 109.2(5) . . ?
C23 C20 C19 118.5(5) . . ?
C22 C20 C19 108.3(5) . . ?
C21 C20 C19 108.3(5) . . ?
C25 C24 C32 121.0(5) . . ?
C25 C24 N2 119.0(5) . . ?
C32 C24 N2 119.7(5) . . ?
C29 C25 C24 118.5(6) . . ?
C29 C25 C26 120.8(6) . . ?
C24 C25 C26 120.7(5) . . ?
C25 C26 C27 112.4(5) . . ?
C25 C26 C28 112.9(6) . . ?
C27 C26 C28 110.4(6) . . ?
C25 C26 H26 106.9 . . ?
C27 C26 H26 106.9 . . ?
C28 C26 H26 106.9 . . ?
C30 C29 C25 120.6(7) . . ?
C30 C29 H29 119.7 . . ?
C25 C29 H29 119.7 . . ?
C31 C30 C29 120.3(6) . . ?
C31 C30 H30 119.9 . . ?
C29 C30 H30 119.9 . . ?
C30 C31 C32 121.6(7) . . ?
C30 C31 H31 119.2 . . ?
C32 C31 H31 119.2 . . ?
C31 C32 C24 117.8(6) . . ?
C31 C32 C33 120.9(6) . . ?
C24 C32 C33 121.3(5) . . ?
C34 C33 C32 113.3(6) . . ?
C34 C33 C35 108.6(6) . . ?
C32 C33 C35 111.9(6) . . ?
C34 C33 H33 107.6 . . ?
C32 C33 H33 107.6 . . ?
C35 C33 H33 107.6 . . ?
O1 C36 C37 108.3(6) . . ?
O1 C36 H36A 110.0 . . ?
C37 C36 H36A 110.0 . . ?
O1 C36 H36B 110.0 . . ?
C37 C36 H36B 110.0 . . ?
H36A C36 H36B 108.4 . . ?
O2 C37 C36 108.1(5) . . ?
O2 C37 H37A 110.1 . . ?
C36 C37 H37A 110.1 . . ?
O2 C37 H37B 110.1 . . ?
C36 C37 H37B 110.1 . . ?
H37A C37 H37B 108.4 . . ?
O2 C38 C39 108.5(5) . . ?
O2 C38 H38A 110.0 . . ?
C39 C38 H38A 110.0 . . ?
O2 C38 H38B 110.0 . . ?
C39 C38 H38B 110.0 . . ?
H38A C38 H38B 108.4 . . ?
O3 C39 C38 108.3(5) . . ?
O3 C39 H39A 110.0 . . ?
C38 C39 H39A 110.0 . . ?
O3 C39 H39B 110.0 . . ?
C38 C39 H39B 110.0 . . ?
H39A C39 H39B 108.4 . . ?
O3 C40 C41 107.2(5) . . ?
O3 C40 H40A 110.3 . . ?
C41 C40 H40A 110.3 . . ?
O3 C40 H40B 110.3 . . ?
C41 C40 H40B 110.3 . . ?
H40A C40 H40B 108.5 . . ?
O4 C41 C40 108.3(5) . . ?
O4 C41 H41A 110.0 . . ?
C40 C41 H41A 110.0 . . ?
O4 C41 H41B 110.0 . . ?
C40 C41 H41B 110.0 . . ?
H41A C41 H41B 108.4 . . ?
O4 C42 C43 108.3(6) . . ?
O4 C42 H42A 110.0 . . ?
C43 C42 H42A 110.0 . . ?
O4 C42 H42B 110.0 . . ?
C43 C42 H42B 110.0 . . ?
H42A C42 H42B 108.4 . . ?
O5 C43 C42 109.3(7) . . ?
O5 C43 H43A 109.8 . . ?
C42 C43 H43A 109.8 . . ?
O5 C43 H43B 109.8 . . ?
C42 C43 H43B 109.8 . . ?
H43A C43 H43B 108.3 . . ?
O5 C44 C45 109.0(8) . . ?
O5 C44 H44A 109.9 . . ?
C45 C44 H44A 109.9 . . ?
O5 C44 H44B 109.9 . . ?
C45 C44 H44B 109.9 . . ?
H44A C44 H44B 108.3 . . ?
O6 C45 C44 110.1(6) . . ?
O6 C45 H45A 109.6 . . ?
C44 C45 H45A 109.6 . . ?
O6 C45 H45B 109.6 . . ?
C44 C45 H45B 109.6 . . ?
H45A C45 H45B 108.1 . . ?
O6 C46 C47 110.0(6) . . ?
O6 C46 H46A 109.7 . . ?
C47 C46 H46A 109.7 . . ?
O6 C46 H46B 109.7 . . ?
C47 C46 H46B 109.7 . . ?
H46A C46 H46B 108.2 . . ?
O1 C47 C46 107.9(6) . . ?
O1 C47 H47A 110.1 . . ?
C46 C47 H47A 110.1 . . ?
O1 C47 H47B 110.1 . . ?
C46 C47 H47B 110.1 . . ?
H47A C47 H47B 108.4 . . ?
C51 C50 C55 119.1(7) . . ?
C51 C50 C56 120.9(8) . . ?
C55 C50 C56 119.7(8) . . ?
C50 C51 C52 121.2(7) . . ?
C53 C52 C51 119.1(7) . . ?
C54 C53 C52 118.2(7) . . ?
C53 C54 C55 119.8(7) . . ?
C53 C54 C57 95.5(11) . . ?
C55 C54 C57 32.0(10) . . ?
C58 C57 C62 116.3(15) . . ?
C58 C57 C54 114.3(17) . . ?
C62 C57 C54 129.3(18) . . ?
C57 C58 C59 122.1(16) . . ?
C60 C59 C58 118.6(16) . . ?
C59 C60 C61 122.6(18) . . ?
C60 C61 C62 120.3(19) . . ?
C57 C62 C61 120.0(19) . . ?
C50 C55 C54 118.1(7) . . ?
O2 K1 O6 117.47(15) . . ?
O2 K1 O4 116.82(13) . . ?
O6 K1 O4 116.19(15) . . ?
O2 K1 O3 59.27(12) . . ?
O6 K1 O3 155.95(13) . . ?
O4 K1 O3 58.01(12) . . ?
O2 K1 O5 146.13(15) . . ?
O6 K1 O5 58.09(15) . . ?
O4 K1 O5 58.25(14) . . ?
O3 K1 O5 109.83(13) . . ?
O2 K1 O1 59.55(13) . . ?
O6 K1 O1 58.08(15) . . ?
O4 K1 O1 153.19(14) . . ?
O3 K1 O1 115.09(13) . . ?
O5 K1 O1 108.41(15) . . ?
O2 K1 S1 80.97(10) . . ?
O6 K1 S1 123.92(11) . . ?
O4 K1 S1 95.14(10) . . ?
O3 K1 S1 80.01(9) . . ?
O5 K1 S1 131.15(13) . . ?
O1 K1 S1 109.57(10) . . ?
O2 K1 S2 81.14(10) . . ?
O6 K1 S2 90.91(11) . . ?
O4 K1 S2 128.18(11) . . ?
O3 K1 S2 110.98(10) . . ?
O5 K1 S2 130.01(11) . . ?
O1 K1 S2 78.56(9) . . ?
S1 K1 S2 36.79(4) . . ?
C13 N1 C1 124.1(5) . . ?
C13 N1 Ni1 124.0(4) . . ?
C1 N1 Ni1 111.9(3) . . ?
C19 N2 C24 124.7(4) . . ?
C19 N2 Ni1 124.3(4) . . ?
C24 N2 Ni1 110.7(3) . . ?
N1 Ni1 N2 98.04(19) . . ?
N1 Ni1 S2 103.05(14) . . ?
N2 Ni1 S2 158.60(14) . . ?
N1 Ni1 S1 158.54(14) . . ?
N2 Ni1 S1 103.41(14) . . ?
S2 Ni1 S1 55.53(5) . . ?
C36 O1 C47 112.7(5) . . ?
C36 O1 K1 108.4(3) . . ?
C47 O1 K1 105.2(4) . . ?
C38 O2 C37 112.5(5) . . ?
C38 O2 K1 119.1(4) . . ?
C37 O2 K1 118.0(4) . . ?
C39 O3 C40 112.3(5) . . ?
C39 O3 K1 108.6(3) . . ?
C40 O3 K1 105.5(3) . . ?
C41 O4 C42 111.9(5) . . ?
C41 O4 K1 119.9(4) . . ?
C42 O4 K1 119.5(4) . . ?
C44 O5 C43 110.2(7) . . ?
C44 O5 K1 110.6(4) . . ?
C43 O5 K1 112.1(4) . . ?
C46 O6 C45 113.8(6) . . ?
C46 O6 K1 120.3(4) . . ?
C45 O6 K1 119.6(4) . . ?
S2 S1 Ni1 62.15(6) . . ?
S2 S1 K1 71.66(6) . . ?
Ni1 S1 K1 114.96(6) . . ?
S1 S2 Ni1 62.32(6) . . ?
S1 S2 K1 71.55(6) . . ?
Ni1 S2 K1 114.99(6) . . ?
C96 C90 C91 17(2) 2_556 . ?
C96 C90 C95 103(2) 2_556 . ?
C91 C90 C95 118.1(8) . . ?
C96 C90 C93 32.6(18) 2_556 2_556 ?
C91 C90 C93 46.6(7) . 2_556 ?
C95 C90 C93 71.5(8) . 2_556 ?
C90 C96 C91 149(4) 2_556 2_556 ?
C90 C96 C93 133(3) 2_556 . ?
C91 C96 C93 72.5(18) 2_556 . ?
C90 C96 C95 54.3(18) 2_556 2_556 ?
C91 C96 C95 150(3) 2_556 2_556 ?
C93 C96 C95 79.5(10) . 2_556 ?
C90 C96 C92 156(3) 2_556 2_556 ?
C91 C96 C92 46.9(13) 2_556 2_556 ?
C93 C96 C92 25.6(8) . 2_556 ?
C95 C96 C92 104.9(13) 2_556 2_556 ?
C94 C92 C93 149(4) 2_556 2_556 ?
C94 C92 C93 102(2) 2_556 . ?
C93 C92 C93 48.4(17) 2_556 . ?
C94 C92 C91 138(3) 2_556 . ?
C93 C92 C91 72.4(17) 2_556 . ?
C93 C92 C91 120.6(8) . . ?
C94 C92 C96 161(3) 2_556 2_556 ?
C93 C92 C96 48.1(13) 2_556 2_556 ?
C93 C92 C96 96.4(9) . 2_556 ?
C91 C92 C96 24.3(8) . 2_556 ?
C94 C92 C95 29.2(18) 2_556 2_556 ?
C93 C92 C95 120(2) 2_556 2_556 ?
C93 C92 C95 72.3(8) . 2_556 ?
C91 C92 C95 166.7(10) . 2_556 ?
C96 C92 C95 167.3(15) 2_556 2_556 ?
C92 C93 C93 95(2) 2_556 2_556 ?
C92 C93 C92 131.6(17) 2_556 . ?
C93 C93 C92 36.3(11) 2_556 . ?
C92 C93 C94 13.5(17) 2_556 . ?
C93 C93 C94 82.4(13) 2_556 . ?
C92 C93 C94 118.6(7) . . ?
C92 C93 C96 106.3(18) 2_556 . ?
C93 C93 C96 158.2(16) 2_556 . ?
C92 C93 C96 122.0(9) . . ?
C94 C93 C96 119.3(8) . . ?
C92 C93 C91 73.6(17) 2_556 2_556 ?
C93 C93 C91 168(2) 2_556 2_556 ?
C92 C93 C91 154.5(10) . 2_556 ?
C94 C93 C91 86.7(9) . 2_556 ?
C96 C93 C91 32.7(9) . 2_556 ?
C92 C93 C94 153(2) 2_556 2_556 ?
C93 C93 C94 58.4(12) 2_556 2_556 ?
C92 C93 C94 22.3(8) . 2_556 ?
C94 C93 C94 140.9(9) . 2_556 ?
C96 C93 C94 99.8(10) . 2_556 ?
C91 C93 C94 132.2(14) 2_556 2_556 ?
C92 C93 C90 120(2) 2_556 2_556 ?
C93 C93 C90 143.8(17) 2_556 2_556 ?
C92 C93 C90 108.0(8) . 2_556 ?
C94 C93 C90 133.2(8) . 2_556 ?
C96 C93 C90 14.4(8) . 2_556 ?
C91 C93 C90 46.5(7) 2_556 2_556 ?
C94 C93 C90 85.7(8) 2_556 2_556 ?
C92 C93 C95 161(2) 2_556 2_556 ?
C93 C93 C95 102.1(15) 2_556 2_556 ?
C92 C93 C95 66.2(8) . 2_556 ?
C94 C93 C95 174.1(13) . 2_556 ?
C96 C93 C95 56.0(9) . 2_556 ?
C91 C93 C95 88.4(11) 2_556 2_556 ?
C94 C93 C95 43.8(5) 2_556 2_556 ?
C90 C93 C95 41.9(5) 2_556 2_556 ?
C92 C94 C95 138(2) 2_556 . ?
C92 C94 C93 18(2) 2_556 . ?
C95 C94 C93 120.7(8) . . ?
C92 C94 C93 56.1(19) 2_556 2_556 ?
C95 C94 C93 81.8(9) . 2_556 ?
C93 C94 C93 39.1(9) . 2_556 ?
C92 C94 C91 29.5(18) 2_556 2_556 ?
C95 C94 C91 167.3(9) . 2_556 ?
C93 C94 C91 46.6(7) . 2_556 ?
C93 C94 C91 85.6(9) 2_556 2_556 ?
C94 C95 C90 121.0(8) . . ?
C94 C95 C96 98.7(10) . 2_556 ?
C90 C95 C96 22.4(8) . 2_556 ?
C94 C95 C92 12.8(8) . 2_556 ?
C90 C95 C92 108.1(9) . 2_556 ?
C96 C95 C92 85.9(8) 2_556 2_556 ?
C94 C95 C93 54.4(8) . 2_556 ?
C90 C95 C93 66.6(8) . 2_556 ?
C96 C95 C93 44.5(5) 2_556 2_556 ?
C92 C95 C93 41.5(5) 2_556 2_556 ?
C96 C91 C90 13.9(19) 2_556 . ?
C96 C91 C92 108.8(19) 2_556 . ?
C90 C91 C92 120.8(8) . . ?
C96 C91 C93 74.7(18) 2_556 2_556 ?
C90 C91 C93 86.9(9) . 2_556 ?
C92 C91 C93 34.1(8) . 2_556 ?
C96 C91 C94 121(2) 2_556 2_556 ?
C90 C91 C94 133.6(8) . 2_556 ?
C92 C91 C94 12.8(8) . 2_556 ?
C93 C91 C94 46.7(7) 2_556 2_556 ?
C84 C80 C83 110(3) 2_757 2_757 ?
C84 C80 C85 97(3) 2_757 2_757 ?
C83 C80 C85 146.8(14) 2_757 2_757 ?
C84 C80 C81 56(3) 2_757 . ?
C83 C80 C81 165.2(14) 2_757 . ?
C85 C80 C81 46.3(8) 2_757 . ?
C84 C80 C85 152(10) 2_757 . ?
C83 C80 C85 71.8(8) 2_757 . ?
C85 C80 C85 75.3(10) 2_757 . ?
C81 C80 C85 121.6(8) . . ?
C80 C84 C81 109(4) 2_757 2_757 ?
C80 C84 C85 67(2) 2_757 . ?
C81 C84 C85 47.2(8) 2_757 . ?
C80 C84 C83 55(2) 2_757 . ?
C81 C84 C83 164(2) 2_757 . ?
C85 C84 C83 118.9(8) . . ?
C80 C84 C85 22(8) 2_757 2_757 ?
C81 C84 C85 108.9(11) 2_757 2_757 ?
C85 C84 C85 61.8(8) . 2_757 ?
C83 C84 C85 57.4(7) . 2_757 ?
C85 C81 C84 75.7(10) 2_757 2_757 ?
C85 C81 C80 62.1(9) 2_757 . ?
C84 C81 C80 15.5(15) 2_757 . ?
C85 C81 C82 58.2(8) 2_757 . ?
C84 C81 C82 133.6(11) 2_757 . ?
C80 C81 C82 120.2(8) . . ?
C85 C82 C83 71.2(8) 2_757 . ?
C85 C82 C81 46.3(8) 2_757 . ?
C83 C82 C81 117.5(7) . . ?
C80 C83 C82 108.5(9) 2_757 . ?
C80 C83 C84 15.1(15) 2_757 . ?
C82 C83 C84 121.8(8) . . ?
C80 C83 C85 59.3(8) 2_757 2_757 ?
C82 C83 C85 49.3(5) . 2_757 ?
C84 C83 C85 72.7(8) . 2_757 ?
C81 C85 C82 75.5(10) 2_757 2_757 ?
C81 C85 C80 71.5(10) 2_757 2_757 ?
C82 C85 C80 146.9(13) 2_757 2_757 ?
C81 C85 C84 57.1(8) 2_757 . ?
C82 C85 C84 132.4(9) 2_757 . ?
C80 C85 C84 16.1(13) 2_757 . ?
C81 C85 C80 175.3(16) 2_757 . ?
C82 C85 C80 108.4(8) 2_757 . ?
C80 C85 C80 104.7(10) 2_757 . ?
C84 C85 C80 118.7(8) . . ?
C81 C85 C83 135.0(13) 2_757 2_757 ?
C82 C85 C83 59.6(7) 2_757 2_757 ?
C80 C85 C83 153.3(13) 2_757 2_757 ?
C84 C85 C83 167.2(12) . 2_757 ?
C80 C85 C83 48.9(6) . 2_757 ?
C81 C85 C85 126.9(13) 2_757 2_757 ?
C82 C85 C85 157.6(13) 2_757 2_757 ?
C80 C85 C85 55.5(7) 2_757 2_757 ?
C84 C85 C85 70.0(8) . 2_757 ?
C80 C85 C85 49.2(7) . 2_757 ?
C83 C85 C85 98.0(10) 2_757 2_757 ?
C81 C85 C84 174(2) 2_757 2_757 ?
C82 C85 C84 109.4(10) 2_757 2_757 ?
C80 C85 C84 103.3(9) 2_757 2_757 ?
C84 C85 C84 118.2(8) . 2_757 ?
C80 C85 C84 6(2) . 2_757 ?
C83 C85 C84 50.0(5) 2_757 2_757 ?
C85 C85 C84 48.2(6) 2_757 2_757 ?

_diffrn_measured_fraction_theta_max 0.984
_diffrn_reflns_theta_full        26.47
_diffrn_measured_fraction_theta_full 0.984
_refine_diff_density_max         1.355
_refine_diff_density_min         -0.640
_refine_diff_density_rms         0.089
####################################################################### 
# 
# 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_NH_6_125_plates_0m_a
_database_code_depnum_ccdc_archive 'CCDC 1847167'
_audit_update_record             
;
2018-06-04 deposited with the CCDC.
2018-07-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C48 H77 K N2 Ni O8, 2(C6H6)'
_chemical_formula_sum            'C60 H89 K N2 Ni O8'
_chemical_formula_weight         1064.14

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'
K K 0.2009 0.2494 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   20.875(6)
_cell_length_b                   11.044(3)
_cell_length_c                   26.136(8)
_cell_angle_alpha                90
_cell_angle_beta                 101.289(7)
_cell_angle_gamma                90
_cell_volume                     5909(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    36
_cell_measurement_theta_min      1.64
_cell_measurement_theta_max      24.2

_exptl_crystal_description       Plate
_exptl_crystal_colour            Orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.196
_exptl_crystal_F_000             2296
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_exptl_absorpt_coefficient_mu    0.451
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6487
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker Kappa Apex II'
_diffrn_measurement_method       'Omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            24126
_diffrn_reflns_av_unetI/netI     0.1434
_diffrn_reflns_av_R_equivalents  0.0834
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         0.995
_diffrn_reflns_theta_max         26.441
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_point_group_measured_fraction_full 0.992
_reflns_number_total             11782
_reflns_number_gt                6253
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0930P)²+44.2287P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11782
_refine_ls_number_parameters     626
_refine_ls_number_restraints     624
_refine_ls_R_factor_all          0.1961
_refine_ls_R_factor_gt           0.1112
_refine_ls_wR_factor_ref         0.3112
_refine_ls_wR_factor_gt          0.2693
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_restrained_S_all      1.095
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
O3 O 0.2860(3) 0.3841(5) 0.6350(3) 0.056(2) Uiso 0.760(4) 1 d D . P A 1
O4 O 0.3492(3) 0.1673(5) 0.6192(3) 0.052(2) Uiso 0.760(4) 1 d D . P A 1
O5 O 0.2888(3) -0.0534(6) 0.6353(4) 0.069(3) Uiso 0.760(4) 1 d D . P A 1
O6 O 0.1524(3) -0.0531(6) 0.6196(4) 0.083(3) Uiso 0.760(4) 1 d D . P A 1
O7 O 0.0872(3) 0.1609(7) 0.6351(5) 0.102(4) Uiso 0.760(4) 1 d D . P A 1
O8 O 0.1501(3) 0.3815(6) 0.6234(4) 0.069(3) Uiso 0.760(4) 1 d D . P A 1
C37 C 0.3443(5) 0.3849(10) 0.6172(5) 0.059(4) Uiso 0.760(4) 1 d D . P A 1
H37A H 0.368843 0.457571 0.628987 0.071 Uiso 0.760(4) 1 calc R U P A 1
H37B H 0.335718 0.383610 0.579371 0.071 Uiso 0.760(4) 1 calc R U P A 1
C39 C 0.3820(6) 0.0651(8) 0.6433(6) 0.074(5) Uiso 0.760(4) 1 d D . P A 1
H39A H 0.381591 0.066238 0.680344 0.089 Uiso 0.760(4) 1 calc R U P A 1
H39B H 0.427063 0.066102 0.638999 0.089 Uiso 0.760(4) 1 calc R U P A 1
C40 C 0.3482(5) -0.0498(11) 0.6187(5) 0.063(4) Uiso 0.760(4) 1 d D . P A 1
H40A H 0.341321 -0.045846 0.580915 0.076 Uiso 0.760(4) 1 calc R U P A 1
H40B H 0.374249 -0.120929 0.630484 0.076 Uiso 0.760(4) 1 calc R U P A 1
C41 C 0.2531(7) -0.1565(13) 0.6164(8) 0.116(7) Uiso 0.760(4) 1 d D . P A 1
H41A H 0.278220 -0.228641 0.628141 0.140 Uiso 0.760(4) 1 calc R U P A 1
H41B H 0.244115 -0.155929 0.578543 0.140 Uiso 0.760(4) 1 calc R U P A 1
C42 C 0.1882(6) -0.1582(12) 0.6364(7) 0.099(6) Uiso 0.760(4) 1 d D . P A 1
H42A H 0.162960 -0.229231 0.623107 0.118 Uiso 0.760(4) 1 calc R U P A 1
H42B H 0.197131 -0.162052 0.674222 0.118 Uiso 0.760(4) 1 calc R U P A 1
C43 C 0.0934(6) -0.0526(13) 0.6375(7) 0.097(6) Uiso 0.760(4) 1 d D . P A 1
H43A H 0.101215 -0.045553 0.675174 0.117 Uiso 0.760(4) 1 calc R U P A 1
H43B H 0.068943 -0.126255 0.627207 0.117 Uiso 0.760(4) 1 calc R U P A 1
C44 C 0.0561(8) 0.0587(9) 0.6115(7) 0.110(7) Uiso 0.760(4) 1 d D . P A 1
H44A H 0.056306 0.059332 0.574418 0.132 Uiso 0.760(4) 1 calc R U P A 1
H44B H 0.011082 0.056610 0.616058 0.132 Uiso 0.760(4) 1 calc R U P A 1
C45 C 0.0546(8) 0.2674(9) 0.6168(9) 0.121(7) Uiso 0.760(4) 1 d D . P A 1
H45A H 0.010571 0.267405 0.623524 0.145 Uiso 0.760(4) 1 calc R U P A 1
H45B H 0.052428 0.276161 0.579532 0.145 Uiso 0.760(4) 1 calc R U P A 1
C46 C 0.0954(6) 0.3707(14) 0.6471(6) 0.094(5) Uiso 0.760(4) 1 d D . P A 1
H46A H 0.070681 0.445555 0.643972 0.112 Uiso 0.760(4) 1 calc R U P A 1
H46B H 0.108607 0.350256 0.683707 0.112 Uiso 0.760(4) 1 calc R U P A 1
C47 C 0.1886(6) 0.4798(12) 0.6454(6) 0.079(5) Uiso 0.760(4) 1 d D . P A 1
H47A H 0.201617 0.468438 0.682761 0.094 Uiso 0.760(4) 1 calc R U P A 1
H47B H 0.163315 0.553959 0.639255 0.094 Uiso 0.760(4) 1 calc R U P A 1
C48 C 0.2499(5) 0.4903(9) 0.6208(5) 0.052(3) Uiso 0.760(4) 1 d D . P A 1
H48A H 0.237570 0.496749 0.583150 0.063 Uiso 0.760(4) 1 calc R U P A 1
H48B H 0.275271 0.561054 0.634080 0.063 Uiso 0.760(4) 1 calc R U P A 1
C38 C 0.3836(6) 0.2720(7) 0.6389(5) 0.067(4) Uiso 0.760(4) 1 d D . P A 1
H38A H 0.425906 0.273049 0.628820 0.080 Uiso 0.760(4) 1 calc R U P A 1
H38B H 0.390631 0.272067 0.676718 0.080 Uiso 0.760(4) 1 calc R U P A 1
O3B O 0.2325(6) 0.4148(7) 0.6350(8) 0.056(2) Uiso 0.240(4) 1 d D . P A 2
O4B O 0.3389(5) 0.2638(11) 0.6263(8) 0.052(2) Uiso 0.240(4) 1 d D . P A 2
O5B O 0.3302(6) 0.0154(11) 0.6499(10) 0.069(3) Uiso 0.240(4) 1 d D . P A 2
O6B O 0.2117(6) -0.0733(10) 0.6719(9) 0.083(3) Uiso 0.240(4) 1 d D . P A 2
O7B O 0.1015(5) 0.0484(12) 0.6164(11) 0.102(4) Uiso 0.240(4) 1 d D . P A 2
O8B O 0.1095(5) 0.3016(11) 0.6064(9) 0.069(3) Uiso 0.240(4) 1 d D . P A 2
C37B C 0.2917(7) 0.4646(16) 0.6282(16) 0.059(4) Uiso 0.240(4) 1 d D . P A 2
H37C H 0.298838 0.540275 0.647349 0.071 Uiso 0.240(4) 1 calc R U P A 2
H37D H 0.288936 0.482764 0.591548 0.071 Uiso 0.240(4) 1 calc R U P A 2
C38B C 0.3509(8) 0.3802(13) 0.6468(13) 0.067(4) Uiso 0.240(4) 1 d D . P A 2
H38C H 0.389167 0.413444 0.635955 0.080 Uiso 0.240(4) 1 calc R U P A 2
H38D H 0.359977 0.376067 0.684635 0.080 Uiso 0.240(4) 1 calc R U P A 2
C39B C 0.3902(7) 0.1848(15) 0.6453(14) 0.074(5) Uiso 0.240(4) 1 d D . P A 2
H39C H 0.397739 0.187708 0.683088 0.089 Uiso 0.240(4) 1 calc R U P A 2
H39D H 0.429089 0.216356 0.634959 0.089 Uiso 0.240(4) 1 calc R U P A 2
C40B C 0.3836(10) 0.0499(17) 0.6289(15) 0.063(4) Uiso 0.240(4) 1 d D . P A 2
H40C H 0.374997 0.040860 0.591248 0.076 Uiso 0.240(4) 1 calc R U P A 2
H40D H 0.422417 0.004082 0.643924 0.076 Uiso 0.240(4) 1 calc R U P A 2
C41B C 0.3245(14) -0.1096(13) 0.654(2) 0.116(7) Uiso 0.240(4) 1 d D . P A 2
H41C H 0.358667 -0.138149 0.681672 0.140 Uiso 0.240(4) 1 calc R U P A 2
H41D H 0.332160 -0.145612 0.621497 0.140 Uiso 0.240(4) 1 calc R U P A 2
C42B C 0.2581(13) -0.1561(16) 0.664(2) 0.099(6) Uiso 0.240(4) 1 d D . P A 2
H42C H 0.238642 -0.205597 0.633968 0.118 Uiso 0.240(4) 1 calc R U P A 2
H42D H 0.267046 -0.209117 0.693758 0.118 Uiso 0.240(4) 1 calc R U P A 2
C43B C 0.1487(8) -0.1192(18) 0.664(2) 0.097(6) Uiso 0.240(4) 1 d D . P A 2
H43C H 0.145464 -0.169705 0.693466 0.117 Uiso 0.240(4) 1 calc R U P A 2
H43D H 0.143392 -0.171991 0.633523 0.117 Uiso 0.240(4) 1 calc R U P A 2
C44B C 0.0898(11) -0.031(2) 0.6552(16) 0.110(7) Uiso 0.240(4) 1 d D . P A 2
H44C H 0.049079 -0.074275 0.643811 0.132 Uiso 0.240(4) 1 calc R U P A 2
H44D H 0.087683 0.012677 0.687021 0.132 Uiso 0.240(4) 1 calc R U P A 2
C45B C 0.0484(8) 0.123(2) 0.5980(15) 0.121(7) Uiso 0.240(4) 1 d D . P A 2
H45C H 0.008882 0.085238 0.604821 0.145 Uiso 0.240(4) 1 calc R U P A 2
H45D H 0.043573 0.132316 0.560517 0.145 Uiso 0.240(4) 1 calc R U P A 2
C46B C 0.0571(9) 0.248(2) 0.6243(18) 0.094(5) Uiso 0.240(4) 1 d D . P A 2
H46C H 0.017777 0.296654 0.614316 0.112 Uiso 0.240(4) 1 calc R U P A 2
H46D H 0.066908 0.240441 0.661982 0.112 Uiso 0.240(4) 1 calc R U P A 2
C47B C 0.1171(9) 0.4224(12) 0.6218(15) 0.079(5) Uiso 0.240(4) 1 d D . P A 2
H47C H 0.115551 0.426588 0.658631 0.094 Uiso 0.240(4) 1 calc R U P A 2
H47D H 0.079813 0.467357 0.603126 0.094 Uiso 0.240(4) 1 calc R U P A 2
C48B C 0.1796(8) 0.4872(15) 0.6136(15) 0.052(3) Uiso 0.240(4) 1 d D . P A 2
H48C H 0.178320 0.499172 0.576632 0.063 Uiso 0.240(4) 1 calc R U P A 2
H48D H 0.183219 0.565677 0.630525 0.063 Uiso 0.240(4) 1 calc R U P A 2
C1 C 0.2231(3) 0.2468(6) 0.7501(2) 0.0384(12) Uani 0.471(8) 1 d . . P A .
C2 C 0.1469(3) 0.3014(7) 0.8394(3) 0.0246(17) Uani 1 1 d . . . . .
C3 C 0.1093(4) 0.1940(7) 0.8261(3) 0.0332(19) Uani 1 1 d . . . . .
C4 C 0.1360(4) 0.0699(7) 0.8444(4) 0.044(2) Uani 1 1 d . . . . .
H4 H 0.176567 0.082067 0.870006 0.053 Uiso 1 1 calc R U . . .
C6 C 0.0901(5) -0.0054(10) 0.8703(5) 0.068(3) Uani 1 1 d . . . . .
H6A H 0.076273 0.041656 0.897080 0.102 Uiso 1 1 calc R U . . .
H6B H 0.112404 -0.076628 0.885445 0.102 Uiso 1 1 calc R U . . .
H6C H 0.052576 -0.028514 0.844651 0.102 Uiso 1 1 calc R U . . .
C7 C 0.0480(4) 0.2041(10) 0.7963(4) 0.062(3) Uani 1 1 d . . . . .
H7 H 0.023344 0.134257 0.787598 0.075 Uiso 1 1 calc R U . . .
C8 C 0.0213(4) 0.3145(12) 0.7785(4) 0.063(3) Uani 1 1 d . . . . .
H8 H -0.020868 0.318148 0.758723 0.075 Uiso 1 1 calc R U . . .
C9 C 0.0572(4) 0.4192(10) 0.7903(4) 0.054(3) Uani 1 1 d . . . . .
H9 H 0.039259 0.493258 0.778023 0.065 Uiso 1 1 calc R U . . .
C10 C 0.1212(4) 0.4150(8) 0.8208(3) 0.0344(19) Uani 1 1 d . . . . .
C11 C 0.1606(5) 0.5311(8) 0.8319(4) 0.045(2) Uani 1 1 d . . . . .
H11 H 0.199376 0.513369 0.858617 0.054 Uiso 1 1 calc R U . . .
C12 C 0.1238(5) 0.6336(8) 0.8519(4) 0.053(3) Uani 1 1 d . . . . .
H12A H 0.086349 0.654634 0.825830 0.079 Uiso 1 1 calc R U . . .
H12B H 0.151971 0.702709 0.859399 0.079 Uiso 1 1 calc R U . . .
H12C H 0.109879 0.608269 0.883120 0.079 Uiso 1 1 calc R U . . .
C13 C 0.1836(7) 0.5718(11) 0.7822(5) 0.097(5) Uani 1 1 d . . . . .
H13A H 0.208710 0.508225 0.770629 0.145 Uiso 1 1 calc R U . . .
H13B H 0.210080 0.643067 0.789551 0.145 Uiso 1 1 calc R U . . .
H13C H 0.146273 0.589382 0.755378 0.145 Uiso 1 1 calc R U . . .
C14 C 0.2338(3) 0.3005(6) 0.9186(3) 0.0206(15) Uani 1 1 d . . . . .
C15 C 0.1897(4) 0.3150(7) 0.9609(3) 0.0296(17) Uani 1 1 d . . . . .
C16 C 0.1988(5) 0.2013(8) 0.9951(3) 0.045(2) Uani 1 1 d . . . . .
H16A H 0.170561 0.205377 1.019954 0.067 Uiso 1 1 calc R U . . .
H16B H 0.243431 0.196440 1.013295 0.067 Uiso 1 1 calc R U . . .
H16C H 0.188300 0.130898 0.973594 0.067 Uiso 1 1 calc R U . . .
C17 C 0.2134(4) 0.4260(8) 0.9950(3) 0.043(2) Uani 1 1 d . . . . .
H17A H 0.187759 0.434360 1.021546 0.065 Uiso 1 1 calc R U . . .
H17B H 0.208814 0.497421 0.973695 0.065 Uiso 1 1 calc R U . . .
H17C H 0.258508 0.415306 1.011109 0.065 Uiso 1 1 calc R U . . .
C18 C 0.1164(4) 0.3310(10) 0.9401(3) 0.049(2) Uani 1 1 d . . . . .
H18A H 0.098680 0.257659 0.923350 0.073 Uiso 1 1 calc R U . . .
H18B H 0.109494 0.396310 0.915379 0.073 Uiso 1 1 calc R U . . .
H18C H 0.095005 0.349162 0.968540 0.073 Uiso 1 1 calc R U . . .
C19 C 0.3006(3) 0.2965(6) 0.9406(3) 0.0237(16) Uani 1 1 d . . . . .
H19 H 0.309686 0.297923 0.976834 0.028 Uiso 1 1 calc R U . . .
C20 C 0.3566(3) 0.2908(6) 0.9182(3) 0.0214(15) Uani 1 1 d . . . . .
C21 C 0.4226(4) 0.3013(7) 0.9591(3) 0.0308(18) Uani 1 1 d . . . . .
C22 C 0.4295(5) 0.1890(10) 0.9944(4) 0.058(3) Uani 1 1 d . . . . .
H22A H 0.433205 0.117964 0.974032 0.087 Uiso 1 1 calc R U . . .
H22B H 0.391636 0.181995 1.010024 0.087 Uiso 1 1 calc R U . . .
H22C H 0.467793 0.196820 1.021314 0.087 Uiso 1 1 calc R U . . .
C23 C 0.4208(4) 0.4159(9) 0.9924(3) 0.050(3) Uani 1 1 d . . . . .
H23A H 0.385444 0.409805 1.010845 0.074 Uiso 1 1 calc R U . . .
H23B H 0.414406 0.485757 0.970062 0.074 Uiso 1 1 calc R U . . .
H23C H 0.461298 0.423614 1.016880 0.074 Uiso 1 1 calc R U . . .
C24 C 0.4865(3) 0.3089(8) 0.9391(3) 0.035(2) Uani 1 1 d . . . . .
H24A H 0.522468 0.314835 0.968097 0.053 Uiso 1 1 calc R U . . .
H24B H 0.485716 0.379060 0.917268 0.053 Uiso 1 1 calc R U . . .
H24C H 0.491430 0.237531 0.919203 0.053 Uiso 1 1 calc R U . . .
C25 C 0.4036(3) 0.2748(7) 0.8390(3) 0.0250(16) Uani 1 1 d . . . . .
C26 C 0.4221(4) 0.3834(7) 0.8162(3) 0.0295(18) Uani 1 1 d . . . . .
C27 C 0.3867(4) 0.5013(7) 0.8189(3) 0.038(2) Uani 1 1 d . . . . .
H27 H 0.351785 0.486269 0.838237 0.045 Uiso 1 1 calc R U . . .
C28 C 0.4299(4) 0.6034(8) 0.8473(4) 0.049(2) Uani 1 1 d . . . . .
H28A H 0.453406 0.574122 0.880240 0.074 Uiso 1 1 calc R U . . .
H28B H 0.402931 0.670496 0.852948 0.074 Uiso 1 1 calc R U . . .
H28C H 0.460400 0.629233 0.826330 0.074 Uiso 1 1 calc R U . . .
C29 C 0.3541(5) 0.5423(9) 0.7632(4) 0.068(3) Uani 1 1 d . . . . .
H29A H 0.387214 0.557050 0.743109 0.103 Uiso 1 1 calc R U . . .
H29B H 0.329793 0.615267 0.765274 0.103 Uiso 1 1 calc R U . . .
H29C H 0.325211 0.479969 0.746773 0.103 Uiso 1 1 calc R U . . .
C30 C 0.4745(4) 0.3784(9) 0.7894(3) 0.041(2) Uani 1 1 d . . . . .
H30 H 0.488109 0.448915 0.775215 0.049 Uiso 1 1 calc R U . . .
C31 C 0.5056(4) 0.2716(9) 0.7840(4) 0.048(2) Uani 1 1 d . . . . .
H31 H 0.540620 0.270057 0.766730 0.057 Uiso 1 1 calc R U . . .
C32 C 0.4851(5) 0.1661(9) 0.8041(4) 0.049(3) Uani 1 1 d . . . . .
H32 H 0.506302 0.093853 0.799691 0.059 Uiso 1 1 calc R U . . .
C33 C 0.4334(4) 0.1649(7) 0.8308(3) 0.0320(19) Uani 1 1 d . . . . .
C34 C 0.4108(4) 0.0450(7) 0.8497(3) 0.035(2) Uani 1 1 d . . . . .
H34 H 0.381253 0.063136 0.873531 0.042 Uiso 1 1 calc R U . . .
C35 C 0.4666(5) -0.0316(9) 0.8795(5) 0.073(4) Uani 1 1 d . . . . .
H35A H 0.495518 -0.053751 0.856631 0.109 Uiso 1 1 calc R U . . .
H35B H 0.449227 -0.103458 0.892312 0.109 Uiso 1 1 calc R U . . .
H35C H 0.490309 0.014163 0.908329 0.109 Uiso 1 1 calc R U . . .
C36 C 0.3724(5) -0.0278(9) 0.8042(4) 0.062(3) Uani 1 1 d . . . . .
H36A H 0.334071 0.016602 0.788316 0.093 Uiso 1 1 calc R U . . .
H36B H 0.359640 -0.104064 0.816743 0.093 Uiso 1 1 calc R U . . .
H36C H 0.399189 -0.041800 0.778814 0.093 Uiso 1 1 calc R U . . .
C49 C 0.0883(8) 0.5801(14) 0.5211(8) 0.151(8) Uani 1 1 d D . . . .
H49 H 0.087241 0.498138 0.529006 0.181 Uiso 1 1 calc R U . . .
C50 C 0.0394(7) 0.6562(13) 0.5297(7) 0.112(6) Uani 1 1 d D . . . .
H50 H 0.002278 0.623015 0.538795 0.134 Uiso 1 1 calc R U . . .
C51 C 0.0437(7) 0.7798(13) 0.5252(8) 0.136(7) Uani 1 1 d D . . . .
H51 H 0.013285 0.830588 0.535892 0.163 Uiso 1 1 calc R U . . .
C52 C 0.0942(6) 0.8263(12) 0.5046(7) 0.123(6) Uani 1 1 d D . . . .
H52 H 0.096172 0.908880 0.498194 0.147 Uiso 1 1 calc R U . . .
C53 C 0.1418(6) 0.7501(10) 0.4934(6) 0.088(4) Uani 1 1 d D . . . .
H53 H 0.176734 0.782676 0.480696 0.105 Uiso 1 1 calc R U . . .
C54 C 0.1389(6) 0.6275(10) 0.5004(5) 0.084(4) Uani 1 1 d D . . . .
H54 H 0.170535 0.576852 0.491438 0.100 Uiso 1 1 calc R U . . .
C56 C 0.3281(6) 0.7200(11) 0.9851(6) 0.091(4) Uani 1 1 d D . . . .
H56 H 0.340313 0.655148 1.007617 0.109 Uiso 1 1 calc R U . . .
C57 C 0.3061(6) 0.6981(14) 0.9335(6) 0.093(5) Uani 1 1 d D . . . .
H57 H 0.303831 0.619606 0.920360 0.111 Uiso 1 1 calc R U . . .
C58 C 0.2875(7) 0.7946(18) 0.9014(6) 0.123(8) Uani 1 1 d D . . . .
H58 H 0.271521 0.781559 0.866081 0.147 Uiso 1 1 calc R U . . .
C59 C 0.2921(8) 0.9101(16) 0.9204(8) 0.142(12) Uani 1 1 d D . . . .
H59 H 0.280756 0.975161 0.897848 0.170 Uiso 1 1 calc R U . . .
C60 C 0.3132(8) 0.9302(14) 0.9725(8) 0.123(9) Uani 1 1 d D . . . .
H60 H 0.314237 1.008332 0.985917 0.147 Uiso 1 1 calc R U . . .
C61 C 0.3328(7) 0.8345(14) 1.0046(6) 0.103(5) Uani 1 1 d D . . . .
H61 H 0.349330 0.847477 1.039825 0.124 Uiso 1 1 calc R U . . .
C1B C 0.2819(3) 0.2354(7) 0.7506(2) 0.0384(12) Uani 0.529(8) 1 d . . P . .
K1 K 0.22202(9) 0.16538(18) 0.64161(8) 0.0450(5) Uani 1 1 d D . . . .
N1 N 0.2129(3) 0.2923(5) 0.8671(2) 0.0206(13) Uani 1 1 d . . . . .
N2 N 0.3510(3) 0.2783(5) 0.8662(2) 0.0185(12) Uani 1 1 d . . . . .
Ni1 Ni 0.26953(4) 0.26721(8) 0.81932(3) 0.0198(2) Uani 1 1 d . . . . .
O1 O 0.2819(3) 0.2354(7) 0.7506(2) 0.0384(12) Uani 0.471(8) 1 d . . P . .
O2 O 0.1687(6) 0.2395(15) 0.7226(4) 0.053(3) Uani 0.471(8) 1 d . . P A .
O1B O 0.2231(3) 0.2468(6) 0.7501(2) 0.0384(12) Uani 0.529(8) 1 d . . P A .
O2B O 0.3220(5) 0.1914(13) 0.7272(4) 0.053(3) Uani 0.529(8) 1 d . . P A .
C5 C 0.1528(5) -0.0022(9) 0.7984(5) 0.065(3) Uani 1 1 d . . . . .
H5A H 0.115100 -0.006001 0.770752 0.098 Uiso 1 1 calc R U . . .
H5B H 0.165862 -0.082715 0.809771 0.098 Uiso 1 1 calc R U . . .
H5C H 0.187878 0.037153 0.786105 0.098 Uiso 1 1 calc R U . . .


_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
O3 C37 1.385(7) . ?
O3 C48 1.403(7) . ?
O3 K1 2.782(6) . ?
O4 C39 1.403(8) . ?
O4 C38 1.405(8) . ?
O4 K1 2.827(6) . ?
O5 C40 1.393(8) . ?
O5 C41 1.398(8) . ?
O5 K1 2.810(6) . ?
O6 C43 1.400(8) . ?
O6 C42 1.404(8) . ?
O6 K1 2.817(7) . ?
O7 C44 1.386(8) . ?
O7 C45 1.396(8) . ?
O7 K1 2.786(7) . ?
O8 C46 1.404(8) . ?
O8 C47 1.405(8) . ?
O8 K1 2.811(6) . ?
C37 C38 1.539(11) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C39 C40 1.530(11) . ?
C39 K1 3.510(13) . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C41 C42 1.545(11) . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C43 C44 1.539(11) . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C45 C46 1.546(12) . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
C47 C48 1.544(11) . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
C48 H48A 0.9700 . ?
C48 H48B 0.9700 . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
O3B C48B 1.390(8) . ?
O3B C37B 1.396(8) . ?
O3B K1 2.772(8) . ?
O4B C39B 1.396(9) . ?
O4B C38B 1.397(9) . ?
O4B K1 2.770(8) . ?
O5B C40B 1.389(9) . ?
O5B C41B 1.391(8) . ?
O5B K1 2.775(8) . ?
O6B C42B 1.380(9) . ?
O6B C43B 1.386(9) . ?
O6B K1 2.773(8) . ?
O7B C45B 1.388(8) . ?
O7B C44B 1.395(9) . ?
O7B K1 2.790(8) . ?
O8B C47B 1.394(9) . ?
O8B C46B 1.401(9) . ?
O8B K1 2.790(8) . ?
C37B C38B 1.549(12) . ?
C37B H37C 0.9700 . ?
C37B H37D 0.9700 . ?
C38B H38C 0.9700 . ?
C38B H38D 0.9700 . ?
C39B C40B 1.549(12) . ?
C39B K1 3.499(15) . ?
C39B H39C 0.9700 . ?
C39B H39D 0.9700 . ?
C40B H40C 0.9700 . ?
C40B H40D 0.9700 . ?
C41B C42B 1.547(12) . ?
C41B H41C 0.9700 . ?
C41B H41D 0.9700 . ?
C42B H42C 0.9700 . ?
C42B H42D 0.9700 . ?
C43B C44B 1.552(12) . ?
C43B H43C 0.9700 . ?
C43B H43D 0.9700 . ?
C44B H44C 0.9700 . ?
C44B H44D 0.9700 . ?
C45B C46B 1.543(12) . ?
C45B H45C 0.9700 . ?
C45B H45D 0.9700 . ?
C46B K1 3.506(18) . ?
C46B H46C 0.9700 . ?
C46B H46D 0.9700 . ?
C47B C48B 1.540(12) . ?
C47B H47C 0.9700 . ?
C47B H47D 0.9700 . ?
C48B H48C 0.9700 . ?
C48B H48D 0.9700 . ?
C1 O2 1.223(12) . ?
C1 C1B 1.231(9) . ?
C1 Ni1 1.890(6) . ?
C1 K1 2.972(6) . ?
C2 C10 1.413(11) . ?
C2 C3 1.426(11) . ?
C2 N1 1.430(8) . ?
C3 C7 1.367(11) . ?
C3 C4 1.521(12) . ?
C4 C6 1.524(13) . ?
C4 C5 1.538(13) . ?
C4 H4 0.9800 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 C8 1.382(15) . ?
C7 H7 0.9300 . ?
C8 C9 1.381(15) . ?
C8 H8 0.9300 . ?
C9 C10 1.416(12) . ?
C9 H9 0.9300 . ?
C10 C11 1.521(12) . ?
C11 C12 1.516(12) . ?
C11 C13 1.538(13) . ?
C11 H11 0.9800 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 N1 1.335(8) . ?
C14 C19 1.400(10) . ?
C14 C15 1.579(10) . ?
C15 C18 1.530(11) . ?
C15 C16 1.532(11) . ?
C15 C17 1.540(11) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 C20 1.405(10) . ?
C19 H19 0.9300 . ?
C20 N2 1.348(9) . ?
C20 C21 1.574(10) . ?
C21 C24 1.526(11) . ?
C21 C22 1.537(11) . ?
C21 C23 1.541(11) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 C33 1.400(11) . ?
C25 N2 1.421(9) . ?
C25 C26 1.426(10) . ?
C26 C30 1.410(11) . ?
C26 C27 1.505(11) . ?
C27 C28 1.541(12) . ?
C27 C29 1.548(12) . ?
C27 H27 0.9800 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 C31 1.368(13) . ?
C30 H30 0.9300 . ?
C31 C32 1.381(13) . ?
C31 H31 0.9300 . ?
C32 C33 1.396(11) . ?
C32 H32 0.9300 . ?
C33 C34 1.520(11) . ?
C34 C35 1.524(12) . ?
C34 C36 1.528(12) . ?
C34 H34 0.9800 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C49 C50 1.373(6) . ?
C49 C54 1.380(6) . ?
C49 H49 0.9300 . ?
C50 C51 1.375(6) . ?
C50 H50 0.9300 . ?
C51 C52 1.374(6) . ?
C51 H51 0.9300 . ?
C52 C53 1.377(6) . ?
C52 H52 0.9300 . ?
C53 C54 1.370(6) . ?
C53 H53 0.9300 . ?
C54 H54 0.9300 . ?
C56 C57 1.359(7) . ?
C56 C61 1.360(7) . ?
C56 H56 0.9300 . ?
C57 C58 1.364(7) . ?
C57 H57 0.9300 . ?
C58 C59 1.365(7) . ?
C58 H58 0.9300 . ?
C59 C60 1.364(8) . ?
C59 H59 0.9300 . ?
C60 C61 1.361(7) . ?
C60 H60 0.9300 . ?
C61 H61 0.9300 . ?
C1B O2B 1.229(12) . ?
C1B Ni1 1.897(6) . ?
C1B K1 2.980(6) . ?
K1 O2 2.705(12) . ?
K1 O2B 2.760(10) . ?
N1 Ni1 1.901(6) . ?
N2 Ni1 1.896(5) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?

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
C37 O3 C48 111.6(7) . . ?
C37 O3 K1 119.3(6) . . ?
C48 O3 K1 120.1(5) . . ?
C39 O4 C38 109.2(7) . . ?
C39 O4 K1 107.3(7) . . ?
C38 O4 K1 111.4(7) . . ?
C40 O5 C41 111.0(7) . . ?
C40 O5 K1 118.5(6) . . ?
C41 O5 K1 119.0(7) . . ?
C43 O6 C42 110.4(7) . . ?
C43 O6 K1 112.4(8) . . ?
C42 O6 K1 115.1(8) . . ?
C44 O7 C45 112.2(8) . . ?
C44 O7 K1 114.9(9) . . ?
C45 O7 K1 115.1(9) . . ?
C46 O8 C47 109.6(7) . . ?
C46 O8 K1 107.9(8) . . ?
C47 O8 K1 110.1(7) . . ?
O3 C37 C38 108.2(9) . . ?
O3 C37 H37A 110.1 . . ?
C38 C37 H37A 110.1 . . ?
O3 C37 H37B 110.1 . . ?
C38 C37 H37B 110.1 . . ?
H37A C37 H37B 108.4 . . ?
O4 C39 C40 109.6(10) . . ?
O4 C39 K1 50.3(5) . . ?
C40 C39 K1 84.2(7) . . ?
O4 C39 H39A 109.8 . . ?
C40 C39 H39A 109.8 . . ?
K1 C39 H39A 79.3 . . ?
O4 C39 H39B 109.8 . . ?
C40 C39 H39B 109.8 . . ?
K1 C39 H39B 159.6 . . ?
H39A C39 H39B 108.2 . . ?
O5 C40 C39 104.8(9) . . ?
O5 C40 H40A 110.8 . . ?
C39 C40 H40A 110.8 . . ?
O5 C40 H40B 110.8 . . ?
C39 C40 H40B 110.8 . . ?
H40A C40 H40B 108.9 . . ?
O5 C41 C42 109.4(11) . . ?
O5 C41 H41A 109.8 . . ?
C42 C41 H41A 109.8 . . ?
O5 C41 H41B 109.8 . . ?
C42 C41 H41B 109.8 . . ?
H41A C41 H41B 108.2 . . ?
O6 C42 C41 109.4(11) . . ?
O6 C42 H42A 109.8 . . ?
C41 C42 H42A 109.8 . . ?
O6 C42 H42B 109.8 . . ?
C41 C42 H42B 109.8 . . ?
H42A C42 H42B 108.2 . . ?
O6 C43 C44 105.0(12) . . ?
O6 C43 H43A 110.7 . . ?
C44 C43 H43A 110.7 . . ?
O6 C43 H43B 110.7 . . ?
C44 C43 H43B 110.7 . . ?
H43A C43 H43B 108.8 . . ?
O7 C44 C43 107.5(11) . . ?
O7 C44 H44A 110.2 . . ?
C43 C44 H44A 110.2 . . ?
O7 C44 H44B 110.2 . . ?
C43 C44 H44B 110.2 . . ?
H44A C44 H44B 108.5 . . ?
O7 C45 C46 105.2(12) . . ?
O7 C45 H45A 110.7 . . ?
C46 C45 H45A 110.7 . . ?
O7 C45 H45B 110.7 . . ?
C46 C45 H45B 110.7 . . ?
H45A C45 H45B 108.8 . . ?
O8 C46 C45 104.5(12) . . ?
O8 C46 H46A 110.8 . . ?
C45 C46 H46A 110.8 . . ?
O8 C46 H46B 110.8 . . ?
C45 C46 H46B 110.8 . . ?
H46A C46 H46B 108.9 . . ?
O8 C47 C48 110.0(9) . . ?
O8 C47 H47A 109.7 . . ?
C48 C47 H47A 109.7 . . ?
O8 C47 H47B 109.7 . . ?
C48 C47 H47B 109.7 . . ?
H47A C47 H47B 108.2 . . ?
O3 C48 C47 105.9(9) . . ?
O3 C48 H48A 110.6 . . ?
C47 C48 H48A 110.6 . . ?
O3 C48 H48B 110.6 . . ?
C47 C48 H48B 110.6 . . ?
H48A C48 H48B 108.7 . . ?
O4 C38 C37 109.5(9) . . ?
O4 C38 H38A 109.8 . . ?
C37 C38 H38A 109.8 . . ?
O4 C38 H38B 109.8 . . ?
C37 C38 H38B 109.8 . . ?
H38A C38 H38B 108.2 . . ?
C48B O3B C37B 112.1(9) . . ?
C48B O3B K1 122.0(9) . . ?
C37B O3B K1 118.8(8) . . ?
C39B O4B C38B 111.8(9) . . ?
C39B O4B K1 109.8(9) . . ?
C38B O4B K1 113.8(10) . . ?
C40B O5B C41B 112.7(9) . . ?
C40B O5B K1 120.6(10) . . ?
C41B O5B K1 121.2(10) . . ?
C42B O6B C43B 114.1(10) . . ?
C42B O6B K1 119.2(10) . . ?
C43B O6B K1 115.3(10) . . ?
C45B O7B C44B 112.5(9) . . ?
C45B O7B K1 115.5(10) . . ?
C44B O7B K1 113.4(11) . . ?
C47B O8B C46B 110.9(9) . . ?
C47B O8B K1 112.3(10) . . ?
C46B O8B K1 109.0(11) . . ?
O3B C37B C38B 113.3(12) . . ?
O3B C37B H37C 108.9 . . ?
C38B C37B H37C 108.9 . . ?
O3B C37B H37D 108.9 . . ?
C38B C37B H37D 108.9 . . ?
H37C C37B H37D 107.7 . . ?
O4B C38B C37B 111.1(15) . . ?
O4B C38B H38C 109.4 . . ?
C37B C38B H38C 109.4 . . ?
O4B C38B H38D 109.4 . . ?
C37B C38B H38D 109.4 . . ?
H38C C38B H38D 108.0 . . ?
O4B C39B C40B 118.9(14) . . ?
O4B C39B K1 48.1(7) . . ?
C40B C39B K1 84.3(8) . . ?
O4B C39B H39C 107.6 . . ?
C40B C39B H39C 107.6 . . ?
K1 C39B H39C 89.6 . . ?
O4B C39B H39D 107.6 . . ?
C40B C39B H39D 107.6 . . ?
K1 C39B H39D 154.8 . . ?
H39C C39B H39D 107.0 . . ?
O5B C40B C39B 100.9(13) . . ?
O5B C40B H40C 111.6 . . ?
C39B C40B H40C 111.6 . . ?
O5B C40B H40D 111.6 . . ?
C39B C40B H40D 111.6 . . ?
H40C C40B H40D 109.4 . . ?
O5B C41B C42B 115.7(14) . . ?
O5B C41B H41C 108.4 . . ?
C42B C41B H41C 108.4 . . ?
O5B C41B H41D 108.4 . . ?
C42B C41B H41D 108.4 . . ?
H41C C41B H41D 107.4 . . ?
O6B C42B C41B 119.1(15) . . ?
O6B C42B H42C 107.5 . . ?
C41B C42B H42C 107.5 . . ?
O6B C42B H42D 107.5 . . ?
C41B C42B H42D 107.5 . . ?
H42C C42B H42D 107.0 . . ?
O6B C43B C44B 119.6(15) . . ?
O6B C43B H43C 107.4 . . ?
C44B C43B H43C 107.4 . . ?
O6B C43B H43D 107.4 . . ?
C44B C43B H43D 107.4 . . ?
H43C C43B H43D 107.0 . . ?
O7B C44B C43B 104.6(19) . . ?
O7B C44B H44C 110.8 . . ?
C43B C44B H44C 110.8 . . ?
O7B C44B H44D 110.8 . . ?
C43B C44B H44D 110.8 . . ?
H44C C44B H44D 108.9 . . ?
O7B C45B C46B 111.1(17) . . ?
O7B C45B H45C 109.4 . . ?
C46B C45B H45C 109.4 . . ?
O7B C45B H45D 109.4 . . ?
C46B C45B H45D 109.4 . . ?
H45C C45B H45D 108.0 . . ?
O8B C46B C45B 105.0(17) . . ?
O8B C46B K1 48.8(8) . . ?
C45B C46B K1 81.3(10) . . ?
O8B C46B H46C 110.7 . . ?
C45B C46B H46C 110.7 . . ?
K1 C46B H46C 159.4 . . ?
O8B C46B H46D 110.7 . . ?
C45B C46B H46D 110.7 . . ?
K1 C46B H46D 80.7 . . ?
H46C C46B H46D 108.8 . . ?
O8B C47B C48B 117.1(15) . . ?
O8B C47B H47C 108.0 . . ?
C48B C47B H47C 108.0 . . ?
O8B C47B H47D 108.0 . . ?
C48B C47B H47D 108.0 . . ?
H47C C47B H47D 107.3 . . ?
O3B C48B C47B 107.8(12) . . ?
O3B C48B H48C 110.2 . . ?
C47B C48B H48C 110.1 . . ?
O3B C48B H48D 110.2 . . ?
C47B C48B H48D 110.2 . . ?
H48C C48B H48D 108.5 . . ?
O2 C1 C1B 144.0(8) . . ?
O2 C1 Ni1 144.5(7) . . ?
C1B C1 Ni1 71.3(4) . . ?
O2 C1 K1 65.6(6) . . ?
C1B C1 K1 78.4(4) . . ?
Ni1 C1 K1 148.8(3) . . ?
C10 C2 C3 120.0(7) . . ?
C10 C2 N1 120.0(7) . . ?
C3 C2 N1 119.6(6) . . ?
C7 C3 C2 118.7(8) . . ?
C7 C3 C4 119.8(8) . . ?
C2 C3 C4 121.5(7) . . ?
C3 C4 C6 114.0(8) . . ?
C3 C4 C5 110.3(8) . . ?
C6 C4 C5 108.9(7) . . ?
C3 C4 H4 107.8 . . ?
C6 C4 H4 107.8 . . ?
C5 C4 H4 107.8 . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C3 C7 C8 122.3(9) . . ?
C3 C7 H7 118.8 . . ?
C8 C7 H7 118.8 . . ?
C9 C8 C7 119.9(8) . . ?
C9 C8 H8 120.1 . . ?
C7 C8 H8 120.1 . . ?
C8 C9 C10 120.6(9) . . ?
C8 C9 H9 119.7 . . ?
C10 C9 H9 119.7 . . ?
C2 C10 C9 118.4(8) . . ?
C2 C10 C11 121.9(7) . . ?
C9 C10 C11 119.6(8) . . ?
C12 C11 C10 113.9(7) . . ?
C12 C11 C13 109.6(8) . . ?
C10 C11 C13 109.3(9) . . ?
C12 C11 H11 107.9 . . ?
C10 C11 H11 107.9 . . ?
C13 C11 H11 107.9 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N1 C14 C19 120.9(6) . . ?
N1 C14 C15 126.3(6) . . ?
C19 C14 C15 112.8(6) . . ?
C18 C15 C16 107.7(7) . . ?
C18 C15 C17 107.5(7) . . ?
C16 C15 C17 108.9(7) . . ?
C18 C15 C14 116.3(6) . . ?
C16 C15 C14 107.6(6) . . ?
C17 C15 C14 108.7(6) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C14 C19 C20 132.3(6) . . ?
C14 C19 H19 113.8 . . ?
C20 C19 H19 113.8 . . ?
N2 C20 C19 120.6(6) . . ?
N2 C20 C21 125.6(6) . . ?
C19 C20 C21 113.9(6) . . ?
C24 C21 C22 105.4(7) . . ?
C24 C21 C23 105.6(6) . . ?
C22 C21 C23 109.5(7) . . ?
C24 C21 C20 118.7(6) . . ?
C22 C21 C20 108.3(6) . . ?
C23 C21 C20 109.1(6) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C33 C25 N2 120.7(7) . . ?
C33 C25 C26 120.0(7) . . ?
N2 C25 C26 119.1(7) . . ?
C30 C26 C25 118.4(7) . . ?
C30 C26 C27 119.5(7) . . ?
C25 C26 C27 122.1(7) . . ?
C26 C27 C28 114.2(7) . . ?
C26 C27 C29 109.8(8) . . ?
C28 C27 C29 110.3(7) . . ?
C26 C27 H27 107.4 . . ?
C28 C27 H27 107.4 . . ?
C29 C27 H27 107.4 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C31 C30 C26 121.0(8) . . ?
C31 C30 H30 119.5 . . ?
C26 C30 H30 119.5 . . ?
C30 C31 C32 120.0(7) . . ?
C30 C31 H31 120.0 . . ?
C32 C31 H31 120.0 . . ?
C31 C32 C33 121.8(8) . . ?
C31 C32 H32 119.1 . . ?
C33 C32 H32 119.1 . . ?
C32 C33 C25 118.6(8) . . ?
C32 C33 C34 119.3(7) . . ?
C25 C33 C34 122.1(7) . . ?
C33 C34 C35 113.3(7) . . ?
C33 C34 C36 110.7(7) . . ?
C35 C34 C36 109.8(8) . . ?
C33 C34 H34 107.6 . . ?
C35 C34 H34 107.6 . . ?
C36 C34 H34 107.6 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C50 C49 C54 118.8(13) . . ?
C50 C49 H49 120.6 . . ?
C54 C49 H49 120.6 . . ?
C49 C50 C51 122.1(13) . . ?
C49 C50 H50 119.0 . . ?
C51 C50 H50 119.0 . . ?
C52 C51 C50 118.1(13) . . ?
C52 C51 H51 120.9 . . ?
C50 C51 H51 120.9 . . ?
C51 C52 C53 119.8(12) . . ?
C51 C52 H52 120.1 . . ?
C53 C52 H52 120.1 . . ?
C54 C53 C52 121.5(12) . . ?
C54 C53 H53 119.3 . . ?
C52 C53 H53 119.3 . . ?
C53 C54 C49 119.0(12) . . ?
C53 C54 H54 120.5 . . ?
C49 C54 H54 120.5 . . ?
C57 C56 C61 121.5(12) . . ?
C57 C56 H56 119.3 . . ?
C61 C56 H56 119.3 . . ?
C56 C57 C58 118.1(12) . . ?
C56 C57 H57 121.0 . . ?
C58 C57 H57 121.0 . . ?
C57 C58 C59 121.0(14) . . ?
C57 C58 H58 119.5 . . ?
C59 C58 H58 119.5 . . ?
C60 C59 C58 120.0(16) . . ?
C60 C59 H59 120.0 . . ?
C58 C59 H59 120.0 . . ?
C61 C60 C59 119.2(15) . . ?
C61 C60 H60 120.4 . . ?
C59 C60 H60 120.4 . . ?
C56 C61 C60 120.1(13) . . ?
C56 C61 H61 120.0 . . ?
C60 C61 H61 120.0 . . ?
O2B C1B C1 144.1(8) . . ?
O2B C1B Ni1 140.9(7) . . ?
C1 C1B Ni1 70.7(4) . . ?
O2B C1B K1 67.7(6) . . ?
C1 C1B K1 77.7(4) . . ?
Ni1 C1B K1 147.6(3) . . ?
O2 K1 O2B 72.3(3) . . ?
O2 K1 O4B 120.2(5) . . ?
O2B K1 O4B 61.9(5) . . ?
O2 K1 O3B 78.3(5) . . ?
O2B K1 O3B 83.7(5) . . ?
O4B K1 O3B 61.21(18) . . ?
O2 K1 O6B 89.8(6) . . ?
O2B K1 O6B 87.5(5) . . ?
O4B K1 O6B 122.3(3) . . ?
O3B K1 O6B 166.9(7) . . ?
O2 K1 O5B 125.0(6) . . ?
O2B K1 O5B 61.6(6) . . ?
O4B K1 O5B 61.28(19) . . ?
O3B K1 O5B 121.7(3) . . ?
O6B K1 O5B 61.17(18) . . ?
O2 K1 O3 93.6(4) . . ?
O2B K1 O3 70.4(3) . . ?
O2 K1 O7 59.1(3) . . ?
O2B K1 O7 130.2(3) . . ?
O3 K1 O7 120.19(18) . . ?
O2 K1 O8B 69.3(6) . . ?
O2B K1 O8B 131.7(5) . . ?
O4B K1 O8B 116.7(4) . . ?
O3B K1 O8B 61.00(18) . . ?
O6B K1 O8B 120.0(3) . . ?
O5B K1 O8B 165.4(7) . . ?
O2 K1 O7B 80.5(7) . . ?
O2B K1 O7B 138.0(6) . . ?
O4B K1 O7B 157.9(8) . . ?
O3B K1 O7B 121.6(3) . . ?
O6B K1 O7B 60.68(19) . . ?
O5B K1 O7B 115.1(4) . . ?
O8B K1 O7B 60.63(19) . . ?
O2 K1 O5 126.2(4) . . ?
O2B K1 O5 80.3(3) . . ?
O3 K1 O5 119.55(17) . . ?
O7 K1 O5 119.21(19) . . ?
O2 K1 O8 65.6(4) . . ?
O2B K1 O8 110.0(3) . . ?
O3 K1 O8 59.94(14) . . ?
O7 K1 O8 60.32(15) . . ?
O5 K1 O8 167.2(3) . . ?
C14 N1 C2 126.8(6) . . ?
C14 N1 Ni1 123.4(5) . . ?
C2 N1 Ni1 109.9(4) . . ?
C20 N2 C25 125.8(6) . . ?
C20 N2 Ni1 123.2(4) . . ?
C25 N2 Ni1 110.9(4) . . ?
C1 Ni1 N2 148.6(3) . . ?
C1 Ni1 C1B 37.9(3) . . ?
N2 Ni1 C1B 110.7(3) . . ?
C1 Ni1 N1 112.2(3) . . ?
N2 Ni1 N1 99.2(2) . . ?
C1B Ni1 N1 150.1(3) . . ?
C1 O2 K1 90.1(7) . . ?
C1B O2B K1 87.9(6) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?

_refine_diff_density_max         1.995
_refine_diff_density_min         -0.744
_refine_diff_density_rms         0.111

####################################################################### 
# 
# 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_NH_6_84_0m_a
_database_code_depnum_ccdc_archive 'CCDC 1847166'
_audit_update_record             
;
2018-06-04 deposited with the CCDC.
2018-07-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C101 H166 K2 N4 Ni2 O18'
_chemical_formula_weight         1919.99

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'
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'
K K 0.2009 0.2494 '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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   24.8490(19)
_cell_length_b                   17.4488(12)
_cell_length_c                   27.016(2)
_cell_angle_alpha                90
_cell_angle_beta                 115.268(3)
_cell_angle_gamma                90
_cell_volume                     10592.8(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    545
_cell_measurement_theta_min      1.96
_cell_measurement_theta_max      25.7

_exptl_crystal_description       Plate
_exptl_crystal_colour            Yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.204
_exptl_crystal_F_000             4152
_exptl_transmission_factor_min   0.7063
_exptl_transmission_factor_max   0.7454
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.05
_exptl_absorpt_coefficient_mu    0.497
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker Kapa Apex II'
_diffrn_measurement_method       'Omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            47795
_diffrn_reflns_av_unetI/netI     0.1559
_diffrn_reflns_av_R_equivalents  0.0894
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_theta_min         0.933
_diffrn_reflns_theta_max         26.392
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             21602
_reflns_number_gt                10228
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0978P)²+25.2454P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         21602
_refine_ls_number_parameters     1137
_refine_ls_number_restraints     11
_refine_ls_R_factor_all          0.1954
_refine_ls_R_factor_gt           0.0905
_refine_ls_wR_factor_ref         0.2638
_refine_ls_wR_factor_gt          0.2063
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_restrained_S_all      1.033
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

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 0.20820(3) 0.28582(4) 0.64116(3) 0.01605(19) Uani 1 1 d . . . . .
Ni2 Ni 0.71628(3) 0.20910(5) 0.64904(3) 0.0187(2) Uani 1 1 d . . . . .
K1 K -0.01302(6) 0.31327(8) 0.43696(6) 0.0270(3) Uani 1 1 d . . . . .
K2 K 0.49802(7) 0.17452(9) 0.44223(6) 0.0372(4) Uani 1 1 d . . . . .
O1 O 0.13275(17) 0.3300(2) 0.62144(16) 0.0221(10) Uani 1 1 d . . . . .
O4 O 0.63866(18) 0.1715(3) 0.62798(18) 0.0269(10) Uani 1 1 d . . . . .
N1 N 0.2370(2) 0.3025(3) 0.71703(19) 0.0170(11) Uani 1 1 d . . . . .
O2 O 0.16009(17) 0.2741(2) 0.56490(16) 0.0236(10) Uani 1 1 d . . . . .
O5 O 0.67238(18) 0.2149(3) 0.57239(17) 0.0292(11) Uani 1 1 d . . . . .
O16 O 0.4333(2) 0.0377(3) 0.41339(19) 0.0368(12) Uani 1 1 d . . . . .
N3 N 0.7408(2) 0.1986(3) 0.7250(2) 0.0188(11) Uani 1 1 d . . . . .
O3 O 0.06856(18) 0.3269(3) 0.53183(18) 0.0326(12) Uani 1 1 d . . . . .
N2 N 0.2783(2) 0.2456(3) 0.64106(19) 0.0176(11) Uani 1 1 d . . . . .
O6 O 0.57767(19) 0.1736(3) 0.53780(19) 0.0362(12) Uani 1 1 d . . . . .
O7 O 0.0345(2) 0.1833(3) 0.4012(2) 0.0430(13) Uani 1 1 d . . . . .
O12 O 0.0588(2) 0.3414(3) 0.3836(2) 0.0434(13) Uani 1 1 d . . . . .
N4 N 0.7879(2) 0.2434(3) 0.6498(2) 0.0223(12) Uani 1 1 d . . . . .
O9 O -0.0843(2) 0.2813(3) 0.49198(19) 0.0419(13) Uani 1 1 d . . . . .
O8 O -0.0062(2) 0.1727(3) 0.4833(2) 0.0451(14) Uani 1 1 d . . . . .
O17 O 0.42656(19) 0.1353(3) 0.48985(19) 0.0364(12) Uani 1 1 d . . . . .
O15 O 0.5352(2) 0.0572(3) 0.3954(2) 0.0467(14) Uani 1 1 d . . . . .
O11 O 0.0028(2) 0.4645(3) 0.4128(2) 0.0469(14) Uani 1 1 d . . . . .
O10 O -0.0917(3) 0.4224(3) 0.4368(2) 0.0519(15) Uani 1 1 d . . . . .
O18 O 0.4591(3) 0.2928(3) 0.4938(2) 0.0562(16) Uani 1 1 d . . . . .
O14 O 0.5734(3) 0.2104(4) 0.3910(2) 0.0593(16) Uani 1 1 d . . . . .
O13 O 0.5409(3) 0.3213(3) 0.4496(3) 0.0695(19) Uani 1 1 d . . . . .
C50 C 0.7947(3) 0.2182(3) 0.7631(2) 0.0203(13) Uani 1 1 d . . . . .
C15 C 0.2904(2) 0.2815(3) 0.7541(2) 0.0184(13) Uani 1 1 d . . . . .
C38 C 0.6967(3) 0.1610(3) 0.7378(2) 0.0200(14) Uani 1 1 d . . . . .
C26 C 0.2701(2) 0.2263(4) 0.5860(2) 0.0195(14) Uani 1 1 d . . . . .
C3 C 0.1955(2) 0.3468(4) 0.7302(2) 0.0196(14) Uani 1 1 d . . . . .
C1 C 0.1172(3) 0.3113(3) 0.5703(3) 0.0200(14) Uani 1 1 d . . . . .
C46 C 0.6513(3) 0.2040(4) 0.7413(2) 0.0236(14) Uani 1 1 d . . . . .
C20 C 0.3314(3) 0.2479(3) 0.7381(2) 0.0197(14) Uani 1 1 d . . . . .
H20 H 0.3674 0.2321 0.7676 0.024 Uiso 1 1 calc R U . . .
C61 C 0.7837(3) 0.2531(4) 0.5956(2) 0.0279(16) Uani 1 1 d . . . . .
C16 C 0.3144(2) 0.2887(4) 0.8183(2) 0.0199(13) Uani 1 1 d . . . . .
C9 C 0.1133(3) 0.4335(4) 0.7505(2) 0.0253(15) Uani 1 1 d . . . . .
H9 H 0.0851 0.4631 0.7574 0.030 Uiso 1 1 calc R U . . .
C11 C 0.2023(3) 0.4266(4) 0.7341(2) 0.0191(14) Uani 1 1 d . . . . .
C10 C 0.1602(3) 0.4690(4) 0.7451(2) 0.0244(15) Uani 1 1 d . . . . .
H10 H 0.1642 0.5231 0.7488 0.029 Uiso 1 1 calc R U . . .
C12 C 0.2526(3) 0.4669(4) 0.7276(3) 0.0256(15) Uani 1 1 d . . . . .
H12 H 0.2859 0.4293 0.7369 0.031 Uiso 1 1 calc R U . . .
C34 C 0.2400(3) 0.1377(4) 0.5123(3) 0.0277(15) Uani 1 1 d . . . . .
H34 H 0.2281 0.0873 0.4985 0.033 Uiso 1 1 calc R U . . .
C21 C 0.3289(3) 0.2336(3) 0.6863(2) 0.0211(14) Uani 1 1 d . . . . .
C2 C 0.6263(3) 0.1861(4) 0.5766(3) 0.0267(15) Uani 1 1 d . . . . .
C5 C 0.1412(3) 0.2235(4) 0.7312(3) 0.0257(15) Uani 1 1 d . . . . .
H5 H 0.1773 0.2020 0.7289 0.031 Uiso 1 1 calc R U . . .
C55 C 0.8377(3) 0.2459(4) 0.7473(2) 0.0238(15) Uani 1 1 d . . . . .
H55 H 0.8738 0.2609 0.7771 0.029 Uiso 1 1 calc R U . . .
C47 C 0.6465(3) 0.2903(4) 0.7336(3) 0.0281(15) Uani 1 1 d . . . . .
H47 H 0.6844 0.3088 0.7331 0.034 Uiso 1 1 calc R U . . .
C33 C 0.2509(3) 0.1530(4) 0.5657(2) 0.0237(15) Uani 1 1 d . . . . .
C27 C 0.2744(2) 0.2853(4) 0.5517(2) 0.0238(15) Uani 1 1 d . . . . .
C4 C 0.1482(3) 0.3099(4) 0.7356(2) 0.0213(14) Uani 1 1 d . . . . .
C75 C 0.4113(3) 0.0116(4) 0.4503(3) 0.0375(18) Uani 1 1 d . . . . .
H75A H 0.4442 -0.0100 0.4832 0.045 Uiso 1 1 calc R U . . .
H75B H 0.3815 -0.0294 0.4331 0.045 Uiso 1 1 calc R U . . .
C56 C 0.8380(3) 0.2558(4) 0.6961(3) 0.0229(14) Uani 1 1 d . . . . .
C69 C 0.7678(3) 0.3244(4) 0.5711(2) 0.0302(17) Uani 1 1 d . . . . .
C8 C 0.1076(3) 0.3553(4) 0.7459(3) 0.0262(15) Uani 1 1 d . . . . .
H8 H 0.0752 0.3313 0.7497 0.031 Uiso 1 1 calc R U . . .
C31 C 0.2630(3) 0.2655(4) 0.4981(3) 0.0297(17) Uani 1 1 d . . . . .
H31 H 0.2672 0.3035 0.4748 0.036 Uiso 1 1 calc R U . . .
C35 C 0.2403(3) 0.0905(4) 0.5998(3) 0.0279(16) Uani 1 1 d . . . . .
H35 H 0.2570 0.1090 0.6385 0.033 Uiso 1 1 calc R U . . .
C22 C 0.3894(3) 0.2068(4) 0.6877(3) 0.0287(16) Uani 1 1 d . . . . .
C57 C 0.9005(3) 0.2791(4) 0.6997(3) 0.0266(15) Uani 1 1 d . . . . .
C40 C 0.7459(3) 0.0337(4) 0.7363(3) 0.0316(17) Uani 1 1 d . . . . .
H40 H 0.7809 0.0679 0.7442 0.038 Uiso 1 1 calc R U . . .
C39 C 0.6985(3) 0.0812(4) 0.7427(3) 0.0258(15) Uani 1 1 d . . . . .
C01O C -0.0777(3) 0.4983(4) 0.4349(3) 0.052(3) Uani 1 1 d . . . . .
H01A H -0.0493 0.5153 0.4718 0.062 Uiso 1 1 calc R U . . .
H01B H -0.1141 0.5298 0.4234 0.062 Uiso 1 1 calc R U . . .
C51 C 0.8159(3) 0.2144(4) 0.8265(3) 0.0265(15) Uani 1 1 d . . . . .
C30 C 0.2341(3) 0.4179(4) 0.5410(3) 0.0328(17) Uani 1 1 d . . . . .
H30A H 0.2236 0.4184 0.5017 0.049 Uiso 1 1 calc R U . . .
H30B H 0.2429 0.4702 0.5554 0.049 Uiso 1 1 calc R U . . .
H30C H 0.2006 0.3975 0.5471 0.049 Uiso 1 1 calc R U . . .
C14 C 0.2771(3) 0.5366(4) 0.7666(3) 0.0355(17) Uani 1 1 d . . . . .
H14A H 0.2475 0.5778 0.7550 0.053 Uiso 1 1 calc R U . . .
H14B H 0.3138 0.5549 0.7653 0.053 Uiso 1 1 calc R U . . .
H14C H 0.2856 0.5210 0.8041 0.053 Uiso 1 1 calc R U . . .
C32 C 0.2457(3) 0.1925(4) 0.4776(3) 0.0330(17) Uani 1 1 d . . . . .
H32 H 0.2379 0.1802 0.4409 0.040 Uiso 1 1 calc R U . . .
C76 C 0.3833(3) 0.0765(4) 0.4663(3) 0.0384(19) Uani 1 1 d . . . . .
H76A H 0.3491 0.0965 0.4337 0.046 Uiso 1 1 calc R U . . .
H76B H 0.3685 0.0589 0.4931 0.046 Uiso 1 1 calc R U . . .
C18 C 0.3245(3) 0.2075(4) 0.8415(3) 0.0369(18) Uani 1 1 d . . . . .
H18A H 0.3404 0.2098 0.8815 0.055 Uiso 1 1 calc R U . . .
H18B H 0.3530 0.1809 0.8312 0.055 Uiso 1 1 calc R U . . .
H18C H 0.2866 0.1796 0.8268 0.055 Uiso 1 1 calc R U . . .
C19 C 0.2765(3) 0.3299(4) 0.8419(3) 0.0322(17) Uani 1 1 d . . . . .
H19A H 0.2959 0.3265 0.8820 0.048 Uiso 1 1 calc R U . . .
H19B H 0.2372 0.3058 0.8281 0.048 Uiso 1 1 calc R U . . .
H19C H 0.2722 0.3839 0.8309 0.048 Uiso 1 1 calc R U . . .
C62 C 0.7905(3) 0.1891(4) 0.5666(3) 0.0342(18) Uani 1 1 d . . . . .
C13 C 0.2339(3) 0.4918(4) 0.6681(2) 0.0291(16) Uani 1 1 d . . . . .
H13A H 0.2210 0.4468 0.6442 0.044 Uiso 1 1 calc R U . . .
H13B H 0.2676 0.5160 0.6646 0.044 Uiso 1 1 calc R U . . .
H13C H 0.2009 0.5284 0.6575 0.044 Uiso 1 1 calc R U . . .
C7 C 0.1379(3) 0.1889(4) 0.7827(3) 0.0412(19) Uani 1 1 d . . . . .
H7A H 0.1732 0.2042 0.8154 0.062 Uiso 1 1 calc R U . . .
H7B H 0.1364 0.1328 0.7798 0.062 Uiso 1 1 calc R U . . .
H7C H 0.1021 0.2076 0.7854 0.062 Uiso 1 1 calc R U . . .
C01Z C -0.0504(3) 0.5097(4) 0.3954(3) 0.043(2) Uani 1 1 d . . . . .
H01C H -0.0789 0.4939 0.3582 0.051 Uiso 1 1 calc R U . . .
H01D H -0.0408 0.5645 0.3942 0.051 Uiso 1 1 calc R U . . .
C71 C 0.7543(3) 0.3927(4) 0.5986(3) 0.0339(18) Uani 1 1 d . . . . .
H71 H 0.7644 0.3774 0.6372 0.041 Uiso 1 1 calc R U . . .
C43 C 0.6538(3) 0.0457(4) 0.7524(3) 0.0366(18) Uani 1 1 d . . . . .
H43 H 0.6542 -0.0085 0.7556 0.044 Uiso 1 1 calc R U . . .
C6 C 0.0871(3) 0.1987(4) 0.6801(3) 0.0354(17) Uani 1 1 d . . . . .
H6A H 0.0507 0.2148 0.6829 0.053 Uiso 1 1 calc R U . . .
H6B H 0.0872 0.1428 0.6766 0.053 Uiso 1 1 calc R U . . .
H6C H 0.0886 0.2225 0.6478 0.053 Uiso 1 1 calc R U . . .
C45 C 0.6073(3) 0.1651(4) 0.7517(3) 0.0339(17) Uani 1 1 d . . . . .
H45 H 0.5761 0.1934 0.7548 0.041 Uiso 1 1 calc R U . . .
C17 C 0.3739(3) 0.3319(4) 0.8411(3) 0.0377(18) Uani 1 1 d . . . . .
H17A H 0.3681 0.3828 0.8244 0.057 Uiso 1 1 calc R U . . .
H17B H 0.4029 0.3032 0.8327 0.057 Uiso 1 1 calc R U . . .
H17C H 0.3887 0.3371 0.8809 0.057 Uiso 1 1 calc R U . . .
C025 C 0.0186(3) 0.1102(4) 0.4683(3) 0.042(2) Uani 1 1 d . . . . .
H02A H -0.0128 0.0814 0.4381 0.051 Uiso 1 1 calc R U . . .
H02B H 0.0379 0.0752 0.4998 0.051 Uiso 1 1 calc R U . . .
C37 C 0.1727(3) 0.0790(5) 0.5805(3) 0.048(2) Uani 1 1 d . . . . .
H37A H 0.1548 0.0618 0.5423 0.072 Uiso 1 1 calc R U . . .
H37B H 0.1545 0.1275 0.5835 0.072 Uiso 1 1 calc R U . . .
H37C H 0.1659 0.0402 0.6035 0.072 Uiso 1 1 calc R U . . .
C027 C 0.0642(3) 0.1406(5) 0.4497(3) 0.046(2) Uani 1 1 d . . . . .
H02C H 0.0932 0.1737 0.4786 0.055 Uiso 1 1 calc R U . . .
H02D H 0.0861 0.0975 0.4430 0.055 Uiso 1 1 calc R U . . .
C28 C 0.2886(3) 0.3674(4) 0.5703(3) 0.0296(16) Uani 1 1 d . . . . .
H28 H 0.2993 0.3694 0.6104 0.036 Uiso 1 1 calc R U . . .
C66 C 0.7848(3) 0.1994(6) 0.5139(3) 0.049(2) Uani 1 1 d . . . . .
H66 H 0.7905 0.1572 0.4945 0.059 Uiso 1 1 calc R U . . .
C68 C 0.7618(3) 0.3328(5) 0.5167(3) 0.045(2) Uani 1 1 d . . . . .
H68 H 0.7517 0.3812 0.4991 0.054 Uiso 1 1 calc R U . . .
C78 C 0.4553(3) 0.2520(5) 0.5380(3) 0.042(2) Uani 1 1 d . . . . .
H78A H 0.4457 0.2878 0.5615 0.051 Uiso 1 1 calc R U . . .
H78B H 0.4939 0.2272 0.5606 0.051 Uiso 1 1 calc R U . . .
C02C C -0.1203(4) 0.4092(5) 0.4715(3) 0.045(2) Uani 1 1 d . . . . .
H02E H -0.1611 0.3901 0.4496 0.054 Uiso 1 1 calc R U . . .
H02F H -0.1231 0.4579 0.4891 0.054 Uiso 1 1 calc R U . . .
C44 C 0.6092(3) 0.0864(5) 0.7576(3) 0.043(2) Uani 1 1 d . . . . .
H44 H 0.5799 0.0606 0.7651 0.052 Uiso 1 1 calc R U . . .
C02E C -0.0867(3) 0.3528(5) 0.5138(3) 0.047(2) Uani 1 1 d . . . . .
H02G H -0.0457 0.3719 0.5351 0.057 Uiso 1 1 calc R U . . .
H02H H -0.1056 0.3472 0.5393 0.057 Uiso 1 1 calc R U . . .
C60 C 0.9186(3) 0.3553(4) 0.7305(3) 0.0404(19) Uani 1 1 d . . . . .
H60A H 0.9581 0.3703 0.7341 0.061 Uiso 1 1 calc R U . . .
H60B H 0.9197 0.3495 0.7670 0.061 Uiso 1 1 calc R U . . .
H60C H 0.8896 0.3949 0.7102 0.061 Uiso 1 1 calc R U . . .
C02G C 0.1021(3) 0.2840(4) 0.4004(3) 0.0414(19) Uani 1 1 d . . . . .
H02I H 0.1224 0.2826 0.4409 0.050 Uiso 1 1 calc R U . . .
H02J H 0.1322 0.2952 0.3865 0.050 Uiso 1 1 calc R U . . .
C67 C 0.7708(3) 0.2704(6) 0.4892(3) 0.052(2) Uani 1 1 d . . . . .
H67 H 0.7673 0.2766 0.4530 0.062 Uiso 1 1 calc R U . . .
C58 C 0.9078(3) 0.2875(5) 0.6468(3) 0.0405(19) Uani 1 1 d . . . . .
H58A H 0.8965 0.2395 0.6261 0.061 Uiso 1 1 calc R U . . .
H58B H 0.9494 0.2995 0.6554 0.061 Uiso 1 1 calc R U . . .
H58C H 0.8822 0.3291 0.6248 0.061 Uiso 1 1 calc R U . . .
C74 C 0.4596(3) -0.0244(4) 0.3967(3) 0.0366(18) Uani 1 1 d . . . . .
H74A H 0.4285 -0.0616 0.3748 0.044 Uiso 1 1 calc R U . . .
H74B H 0.4891 -0.0511 0.4293 0.044 Uiso 1 1 calc R U . . .
C02K C -0.0545(3) 0.2273(5) 0.5335(3) 0.045(2) Uani 1 1 d . . . . .
H02K H -0.0788 0.2148 0.5534 0.054 Uiso 1 1 calc R U . . .
H02L H -0.0159 0.2483 0.5600 0.054 Uiso 1 1 calc R U . . .
C59 C 0.9459(3) 0.2161(5) 0.7335(3) 0.051(2) Uani 1 1 d . . . . .
H59A H 0.9327 0.1662 0.7158 0.076 Uiso 1 1 calc R U . . .
H59B H 0.9482 0.2143 0.7706 0.076 Uiso 1 1 calc R U . . .
H59C H 0.9852 0.2281 0.7353 0.076 Uiso 1 1 calc R U . . .
C41 C 0.7241(4) 0.0057(4) 0.6769(3) 0.045(2) Uani 1 1 d . . . . .
H41A H 0.6877 -0.0246 0.6668 0.067 Uiso 1 1 calc R U . . .
H41B H 0.7549 -0.0261 0.6736 0.067 Uiso 1 1 calc R U . . .
H41C H 0.7158 0.0500 0.6524 0.067 Uiso 1 1 calc R U . . .
C02N C 0.0821(4) 0.4160(4) 0.3962(4) 0.050(2) Uani 1 1 d . . . . .
H02M H 0.1071 0.4271 0.3767 0.060 Uiso 1 1 calc R U . . .
H02N H 0.1073 0.4204 0.4360 0.060 Uiso 1 1 calc R U . . .
C02O C 0.0740(3) 0.2086(5) 0.3793(3) 0.044(2) Uani 1 1 d . . . . .
H02O H 0.0519 0.2118 0.3390 0.052 Uiso 1 1 calc R U . . .
H02P H 0.1058 0.1698 0.3876 0.052 Uiso 1 1 calc R U . . .
C02P C -0.0443(4) 0.1548(5) 0.5062(3) 0.049(2) Uani 1 1 d . . . . .
H02Q H -0.0269 0.1137 0.5337 0.059 Uiso 1 1 calc R U . . .
H02R H -0.0826 0.1363 0.4776 0.059 Uiso 1 1 calc R U . . .
C49 C 0.6389(4) 0.3318(5) 0.7794(3) 0.051(2) Uani 1 1 d . . . . .
H49A H 0.6024 0.3142 0.7813 0.077 Uiso 1 1 calc R U . . .
H49B H 0.6363 0.3871 0.7724 0.077 Uiso 1 1 calc R U . . .
H49C H 0.6731 0.3211 0.8142 0.077 Uiso 1 1 calc R U . . .
C29 C 0.3410(3) 0.3999(5) 0.5614(4) 0.054(2) Uani 1 1 d . . . . .
H29A H 0.3770 0.3704 0.5831 0.081 Uiso 1 1 calc R U . . .
H29B H 0.3472 0.4537 0.5729 0.081 Uiso 1 1 calc R U . . .
H29C H 0.3324 0.3963 0.5225 0.081 Uiso 1 1 calc R U . . .
C48 C 0.5953(4) 0.3118(4) 0.6785(3) 0.049(2) Uani 1 1 d . . . . .
H48A H 0.5999 0.2842 0.6489 0.074 Uiso 1 1 calc R U . . .
H48B H 0.5962 0.3671 0.6725 0.074 Uiso 1 1 calc R U . . .
H48C H 0.5573 0.2979 0.6788 0.074 Uiso 1 1 calc R U . . .
C73 C 0.4893(3) 0.0065(4) 0.3635(3) 0.0412(19) Uani 1 1 d . . . . .
H73A H 0.5060 -0.0362 0.3503 0.049 Uiso 1 1 calc R U . . .
H73B H 0.4598 0.0339 0.3312 0.049 Uiso 1 1 calc R U . . .
C72 C 0.6877(3) 0.4121(5) 0.5718(4) 0.056(2) Uani 1 1 d . . . . .
H72A H 0.6760 0.4275 0.5337 0.084 Uiso 1 1 calc R U . . .
H72B H 0.6799 0.4543 0.5918 0.084 Uiso 1 1 calc R U . . .
H72C H 0.6647 0.3670 0.5728 0.084 Uiso 1 1 calc R U . . .
C64 C 0.7459(4) 0.0587(5) 0.5570(3) 0.053(2) Uani 1 1 d . . . . .
H64A H 0.7097 0.0855 0.5533 0.080 Uiso 1 1 calc R U . . .
H64B H 0.7492 0.0101 0.5763 0.080 Uiso 1 1 calc R U . . .
H64C H 0.7440 0.0486 0.5206 0.080 Uiso 1 1 calc R U . . .
C63 C 0.8006(3) 0.1089(5) 0.5899(3) 0.046(2) Uani 1 1 d . . . . .
H63 H 0.8054 0.1118 0.6285 0.055 Uiso 1 1 calc R U . . .
C02X C 0.0322(4) 0.4721(5) 0.3793(3) 0.050(2) Uani 1 1 d . . . . .
H02S H 0.0480 0.5249 0.3822 0.060 Uiso 1 1 calc R U . . .
H02T H 0.0041 0.4629 0.3407 0.060 Uiso 1 1 calc R U . . .
C65 C 0.8568(4) 0.0716(5) 0.5902(4) 0.064(3) Uani 1 1 d . . . . .
H65A H 0.8549 0.0732 0.5532 0.096 Uiso 1 1 calc R U . . .
H65B H 0.8593 0.0182 0.6022 0.096 Uiso 1 1 calc R U . . .
H65C H 0.8921 0.0996 0.6153 0.096 Uiso 1 1 calc R U . . .
C42 C 0.7676(4) -0.0337(4) 0.7765(3) 0.051(2) Uani 1 1 d . . . . .
H42A H 0.7750 -0.0161 0.8132 0.077 Uiso 1 1 calc R U . . .
H42B H 0.8045 -0.0543 0.7769 0.077 Uiso 1 1 calc R U . . .
H42C H 0.7371 -0.0739 0.7649 0.077 Uiso 1 1 calc R U . . .
C70 C 0.7902(4) 0.4640(4) 0.6011(3) 0.050(2) Uani 1 1 d . . . . .
H70A H 0.8326 0.4532 0.6227 0.075 Uiso 1 1 calc R U . . .
H70B H 0.7780 0.5056 0.6184 0.075 Uiso 1 1 calc R U . . .
H70C H 0.7834 0.4791 0.5640 0.075 Uiso 1 1 calc R U . . .
C77 C 0.4082(3) 0.1934(5) 0.5149(4) 0.057(3) Uani 1 1 d . . . . .
H77A H 0.3995 0.1712 0.5445 0.069 Uiso 1 1 calc R U . . .
H77B H 0.3713 0.2174 0.4877 0.069 Uiso 1 1 calc R U . . .
C84 C 0.5699(4) 0.0814(5) 0.3677(4) 0.064(3) Uani 1 1 d . . . . .
H84A H 0.5432 0.0976 0.3300 0.076 Uiso 1 1 calc R U . . .
H84B H 0.5945 0.0382 0.3653 0.076 Uiso 1 1 calc R U . . .
C83 C 0.6085(4) 0.1455(6) 0.3972(4) 0.071(3) Uani 1 1 d . . . . .
H83A H 0.6303 0.1326 0.4365 0.086 Uiso 1 1 calc R U . . .
H83B H 0.6380 0.1556 0.3823 0.086 Uiso 1 1 calc R U . . .
C36 C 0.2713(5) 0.0154(4) 0.5993(4) 0.066(3) Uani 1 1 d . . . . .
H36A H 0.2515 -0.0084 0.5630 0.099 Uiso 1 1 calc R U . . .
H36B H 0.2693 -0.0193 0.6270 0.099 Uiso 1 1 calc R U . . .
H36C H 0.3130 0.0256 0.6074 0.099 Uiso 1 1 calc R U . . .
C79 C 0.5036(7) 0.3517(5) 0.5112(4) 0.099(5) Uani 1 1 d . . . . .
H79A H 0.4884 0.3955 0.5248 0.119 Uiso 1 1 calc R U . . .
H79B H 0.5393 0.3319 0.5424 0.119 Uiso 1 1 calc R U . . .
C80 C 0.5213(5) 0.3794(6) 0.4714(6) 0.098(5) Uani 1 1 d . . . . .
H80A H 0.4872 0.4052 0.4419 0.118 Uiso 1 1 calc R U . . .
H80B H 0.5535 0.4176 0.4883 0.118 Uiso 1 1 calc R U . . .
C23A C 0.3947(4) 0.1935(6) 0.6344(4) 0.008(2) Uiso 0.5 1 d . . P . .
C81 C 0.5776(4) 0.3338(6) 0.4233(6) 0.092(4) Uani 1 1 d . . . . .
H81A H 0.5525 0.3549 0.3865 0.111 Uiso 1 1 calc R U . . .
H81B H 0.6065 0.3741 0.4438 0.111 Uiso 1 1 calc R U . . .
C52A C 0.8314(5) 0.2952(6) 0.8493(4) 0.014(2) Uiso 0.5 1 d . . P . .
C24A C 0.4135(5) 0.1350(7) 0.7245(5) 0.014(2) Uiso 0.5 1 d . . P . .
C25A C 0.4354(4) 0.2779(6) 0.7166(4) 0.012(2) Uiso 0.5 1 d . . P . .
C53A C 0.8735(5) 0.1602(7) 0.8499(5) 0.016(3) Uiso 0.5 1 d . . P . .
C82 C 0.6091(6) 0.2736(7) 0.4164(6) 0.110(5) Uani 1 1 d . . . . .
H82A H 0.6399 0.2577 0.4526 0.131 Uiso 1 1 calc R U . . .
H82B H 0.6297 0.2907 0.3940 0.131 Uiso 1 1 calc R U . . .
C54A C 0.7744(5) 0.1780(6) 0.8493(4) 0.014(2) Uiso 0.5 1 d . . P . .
C85 C 0.9803(7) 0.0090(10) 0.3303(7) 0.182(8) Uiso 1 1 d D . . . .
H85A H 1.0177 -0.0192 0.3412 0.273 Uiso 1 1 calc R U . . .
H85B H 0.9548 -0.0177 0.3442 0.273 Uiso 1 1 calc R U . . .
H85C H 0.9886 0.0609 0.3456 0.273 Uiso 1 1 calc R U . . .
C87 C 1.0036(5) 0.0048(8) 0.2561(4) 0.170(7) Uiso 1 1 d D . . . .
H87A H 1.0254 -0.0434 0.2711 0.204 Uiso 1 1 calc R U . . .
H87B H 1.0311 0.0490 0.2697 0.204 Uiso 1 1 calc R U . . .
C86 C 0.9486(8) 0.0136(14) 0.2679(7) 0.278(13) Uiso 1 1 d D . . . .
H86A H 0.9284 0.0634 0.2551 0.333 Uiso 1 1 calc R U . . .
H86B H 0.9198 -0.0288 0.2519 0.333 Uiso 1 1 calc R U . . .
C88 C 0.9703(8) 0.0035(11) 0.1930(6) 0.207(9) Uiso 1 1 d D . . . .
H88A H 0.9484 0.0518 0.1781 0.249 Uiso 1 1 calc R U . . .
H88B H 0.9427 -0.0406 0.1796 0.249 Uiso 1 1 calc R U . . .
C89 C 1.0253(8) -0.0054(12) 0.1804(7) 0.216(9) Uiso 1 1 d D . . . .
H89A H 1.0569 0.0293 0.2039 0.323 Uiso 1 1 calc R U . . .
H89B H 1.0142 0.0074 0.1419 0.323 Uiso 1 1 calc R U . . .
H89C H 1.0396 -0.0584 0.1873 0.323 Uiso 1 1 calc R U . . .
C23B C 0.3771(9) 0.1197(12) 0.6548(8) 0.074(6) Uiso 0.5 1 d . . P . .
C24B C 0.4327(9) 0.1772(12) 0.7405(8) 0.063(5) Uiso 0.5 1 d . . P . .
C25B C 0.4083(10) 0.2506(13) 0.6525(9) 0.081(6) Uiso 0.5 1 d . . P . .
C52B C 0.8756(10) 0.2587(13) 0.8624(9) 0.085(7) Uiso 0.5 1 d . . P . .
C53B C 0.8222(11) 0.1343(14) 0.8520(10) 0.093(7) Uiso 0.5 1 d . . P . .
C54B C 0.7724(10) 0.2578(14) 0.8458(9) 0.092(7) Uiso 0.5 1 d . . P . .


_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 1.879(5) . ?
Ni1 O1 1.882(4) . ?
Ni1 N1 1.883(5) . ?
Ni1 O2 1.901(4) . ?
Ni2 N4 1.871(5) . ?
Ni2 O4 1.881(4) . ?
Ni2 N3 1.883(5) . ?
Ni2 O5 1.887(4) . ?
K1 O3 2.510(4) . ?
K1 O8 2.725(5) . ?
K1 O10 2.728(6) . ?
K1 O12 2.777(5) . ?
K1 O11 2.786(5) . ?
K1 O9 2.811(5) . ?
K1 O7 2.907(5) . ?
K2 O6 2.494(5) . ?
K2 O17 2.688(5) . ?
K2 O13 2.748(6) . ?
K2 O15 2.764(6) . ?
K2 O16 2.797(5) . ?
K2 O14 2.834(6) . ?
K2 O18 2.878(6) . ?
K2 C52B 3.11(2) 4_565 ?
O1 C1 1.306(7) . ?
O4 C2 1.312(7) . ?
N1 C15 1.329(7) . ?
N1 C3 1.448(7) . ?
O2 C1 1.309(7) . ?
O5 C2 1.300(7) . ?
O16 C75 1.403(8) . ?
O16 C74 1.434(8) . ?
N3 C50 1.339(7) . ?
N3 C38 1.442(7) . ?
O3 C1 1.242(7) . ?
N2 C21 1.344(7) . ?
N2 C26 1.451(7) . ?
O6 C2 1.235(7) . ?
O7 C027 1.412(8) . ?
O7 C02O 1.415(9) . ?
O12 C02G 1.396(9) . ?
O12 C02N 1.406(9) . ?
N4 C56 1.353(7) . ?
N4 C61 1.433(8) . ?
O9 C02E 1.392(9) . ?
O9 C02K 1.410(8) . ?
O8 C02P 1.371(9) . ?
O8 C025 1.395(8) . ?
O17 C77 1.399(9) . ?
O17 C76 1.425(8) . ?
O15 C73 1.411(8) . ?
O15 C84 1.427(10) . ?
O11 C02X 1.391(9) . ?
O11 C01Z 1.435(8) . ?
O10 C01O 1.375(9) . ?
O10 C02C 1.417(9) . ?
O18 C78 1.428(9) . ?
O18 C79 1.434(12) . ?
O14 C82 1.398(11) . ?
O14 C83 1.394(11) . ?
O13 C80 1.363(12) . ?
O13 C81 1.391(12) . ?
C50 C55 1.398(8) . ?
C50 C51 1.563(8) . ?
C15 C20 1.395(8) . ?
C15 C16 1.579(8) . ?
C38 C46 1.389(8) . ?
C38 C39 1.399(9) . ?
C26 C33 1.395(9) . ?
C26 C27 1.420(8) . ?
C3 C11 1.401(9) . ?
C3 C4 1.403(8) . ?
C46 C45 1.414(9) . ?
C46 C47 1.519(9) . ?
C20 C21 1.397(8) . ?
C20 H20 0.9500 . ?
C61 C69 1.385(10) . ?
C61 C62 1.415(9) . ?
C16 C19 1.524(9) . ?
C16 C18 1.527(9) . ?
C16 C17 1.533(8) . ?
C9 C8 1.372(9) . ?
C9 C10 1.382(9) . ?
C9 H9 0.9500 . ?
C11 C10 1.411(8) . ?
C11 C12 1.511(9) . ?
C10 H10 0.9500 . ?
C12 C13 1.531(8) . ?
C12 C14 1.553(9) . ?
C12 H12 1.0000 . ?
C34 C33 1.377(8) . ?
C34 C32 1.387(9) . ?
C34 H34 0.9500 . ?
C21 C22 1.559(8) . ?
C5 C4 1.516(9) . ?
C5 C6 1.522(9) . ?
C5 C7 1.550(9) . ?
C5 H5 1.0000 . ?
C55 C56 1.398(9) . ?
C55 H55 0.9500 . ?
C47 C49 1.515(9) . ?
C47 C48 1.536(9) . ?
C47 H47 1.0000 . ?
C33 C35 1.519(9) . ?
C27 C31 1.395(9) . ?
C27 C28 1.510(9) . ?
C4 C8 1.400(8) . ?
C75 C76 1.487(10) . ?
C75 H75A 0.9900 . ?
C75 H75B 0.9900 . ?
C56 C57 1.569(8) . ?
C69 C68 1.419(9) . ?
C69 C71 1.517(10) . ?
C8 H8 0.9500 . ?
C31 C32 1.381(10) . ?
C31 H31 0.9500 . ?
C35 C36 1.524(10) . ?
C35 C37 1.545(10) . ?
C35 H35 1.0000 . ?
C22 C25B 1.45(2) . ?
C22 C24B 1.464(19) . ?
C22 C23A 1.519(12) . ?
C22 C24A 1.550(13) . ?
C22 C25A 1.642(13) . ?
C22 C23B 1.72(2) . ?
C57 C58 1.523(9) . ?
C57 C60 1.531(9) . ?
C57 C59 1.560(10) . ?
C40 C39 1.509(9) . ?
C40 C42 1.532(9) . ?
C40 C41 1.538(9) . ?
C40 H40 1.0000 . ?
C39 C43 1.390(9) . ?
C01O C01Z 1.500(11) . ?
C01O H01A 0.9900 . ?
C01O H01B 0.9900 . ?
C51 C52A 1.522(13) . ?
C51 C53B 1.54(2) . ?
C51 C54A 1.543(13) . ?
C51 C52B 1.58(2) . ?
C51 C54B 1.58(2) . ?
C51 C53A 1.603(12) . ?
C30 C28 1.524(8) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C32 H32 0.9500 . ?
C76 H76A 0.9900 . ?
C76 H76B 0.9900 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C62 C66 1.380(10) . ?
C62 C63 1.510(11) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C01Z H01C 0.9900 . ?
C01Z H01D 0.9900 . ?
C71 C70 1.516(9) . ?
C71 C72 1.533(10) . ?
C71 H71 1.0000 . ?
C43 C44 1.373(10) . ?
C43 H43 0.9500 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C45 C44 1.381(10) . ?
C45 H45 0.9500 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C025 C027 1.517(10) . ?
C025 H02A 0.9900 . ?
C025 H02B 0.9900 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C027 H02C 0.9900 . ?
C027 H02D 0.9900 . ?
C28 C29 1.529(9) . ?
C28 H28 1.0000 . ?
C66 C67 1.379(12) . ?
C66 H66 0.9500 . ?
C68 C67 1.388(11) . ?
C68 H68 0.9500 . ?
C78 C77 1.477(10) . ?
C78 H78A 0.9900 . ?
C78 H78B 0.9900 . ?
C02C C02E 1.469(11) . ?
C02C H02E 0.9900 . ?
C02C H02F 0.9900 . ?
C44 H44 0.9500 . ?
C02E H02G 0.9900 . ?
C02E H02H 0.9900 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C02G C02O 1.485(10) . ?
C02G H02I 0.9900 . ?
C02G H02J 0.9900 . ?
C67 H67 0.9500 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C74 C73 1.483(10) . ?
C74 H74A 0.9900 . ?
C74 H74B 0.9900 . ?
C02K C02P 1.539(11) . ?
C02K H02K 0.9900 . ?
C02K H02L 0.9900 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C02N C02X 1.490(11) . ?
C02N H02M 0.9900 . ?
C02N H02N 0.9900 . ?
C02O H02O 0.9900 . ?
C02O H02P 0.9900 . ?
C02P H02Q 0.9900 . ?
C02P H02R 0.9900 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C64 C63 1.540(10) . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C63 C65 1.538(10) . ?
C63 H63 1.0000 . ?
C02X H02S 0.9900 . ?
C02X H02T 0.9900 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C77 H77A 0.9900 . ?
C77 H77B 0.9900 . ?
C84 C83 1.468(12) . ?
C84 H84A 0.9900 . ?
C84 H84B 0.9900 . ?
C83 H83A 0.9900 . ?
C83 H83B 0.9900 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C79 C80 1.409(15) . ?
C79 H79A 0.9900 . ?
C79 H79B 0.9900 . ?
C80 H80A 0.9900 . ?
C80 H80B 0.9900 . ?
C23A C25B 1.10(2) . ?
C23A C23B 1.54(2) . ?
C81 C82 1.370(14) . ?
C81 H81A 0.9900 . ?
C81 H81B 0.9900 . ?
C52A C52B 1.19(2) . ?
C52A C54B 1.57(3) . ?
C24A C24B 0.883(19) . ?
C24A C23B 1.73(2) . ?
C25A C25B 1.64(2) . ?
C25A C24B 1.88(2) . ?
C53A C53B 1.38(3) . ?
C53A C52B 1.75(3) . ?
C82 H82A 0.9900 . ?
C82 H82B 0.9900 . ?
C54A C53B 1.39(3) . ?
C54A C54B 1.39(3) . ?
C85 C86 1.528(13) . ?
C85 H85A 0.9800 . ?
C85 H85B 0.9800 . ?
C85 H85C 0.9800 . ?
C87 C86 1.538(13) . ?
C87 C88 1.546(13) . ?
C87 H87A 0.9900 . ?
C87 H87B 0.9900 . ?
C86 H86A 0.9900 . ?
C86 H86B 0.9900 . ?
C88 C89 1.552(13) . ?
C88 H88A 0.9900 . ?
C88 H88B 0.9900 . ?
C89 H89A 0.9800 . ?
C89 H89B 0.9800 . ?
C89 H89C 0.9800 . ?
C52B K2 3.11(2) 4_666 ?

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 O1 164.78(19) . . ?
N2 Ni1 N1 97.9(2) . . ?
O1 Ni1 N1 96.55(19) . . ?
N2 Ni1 O2 96.48(19) . . ?
O1 Ni1 O2 69.35(17) . . ?
N1 Ni1 O2 165.29(19) . . ?
N4 Ni2 O4 164.5(2) . . ?
N4 Ni2 N3 98.9(2) . . ?
O4 Ni2 N3 96.2(2) . . ?
N4 Ni2 O5 95.5(2) . . ?
O4 Ni2 O5 69.45(18) . . ?
N3 Ni2 O5 165.36(19) . . ?
O3 K1 O8 75.62(16) . . ?
O3 K1 O10 101.62(16) . . ?
O8 K1 O10 122.26(17) . . ?
O3 K1 O12 95.47(15) . . ?
O8 K1 O12 118.01(17) . . ?
O10 K1 O12 119.65(17) . . ?
O3 K1 O11 90.93(16) . . ?
O8 K1 O11 166.52(16) . . ?
O10 K1 O11 60.74(17) . . ?
O12 K1 O11 61.57(17) . . ?
O3 K1 O9 84.00(15) . . ?
O8 K1 O9 60.59(16) . . ?
O10 K1 O9 61.77(16) . . ?
O12 K1 O9 178.58(17) . . ?
O11 K1 O9 119.72(17) . . ?
O3 K1 O7 98.51(15) . . ?
O8 K1 O7 59.71(16) . . ?
O10 K1 O7 159.53(16) . . ?
O12 K1 O7 61.49(16) . . ?
O11 K1 O7 122.88(16) . . ?
O9 K1 O7 117.26(16) . . ?
O6 K2 O17 84.11(15) . . ?
O6 K2 O13 79.59(18) . . ?
O17 K2 O13 121.2(2) . . ?
O6 K2 O15 101.32(16) . . ?
O17 K2 O15 116.66(17) . . ?
O13 K2 O15 121.9(2) . . ?
O6 K2 O16 112.99(15) . . ?
O17 K2 O16 59.84(15) . . ?
O13 K2 O16 167.08(18) . . ?
O15 K2 O16 60.34(15) . . ?
O6 K2 O14 96.26(17) . . ?
O17 K2 O14 177.99(18) . . ?
O13 K2 O14 60.8(2) . . ?
O15 K2 O14 61.33(18) . . ?
O16 K2 O14 118.27(17) . . ?
O6 K2 O18 77.62(16) . . ?
O17 K2 O18 61.57(17) . . ?
O13 K2 O18 59.8(2) . . ?
O15 K2 O18 177.94(18) . . ?
O16 K2 O18 118.36(18) . . ?
O14 K2 O18 120.44(19) . . ?
O6 K2 C52B 146.1(4) . 4_565 ?
O17 K2 C52B 77.1(4) . 4_565 ?
O13 K2 C52B 86.3(5) . 4_565 ?
O15 K2 C52B 112.3(4) . 4_565 ?
O16 K2 C52B 81.4(4) . 4_565 ?
O14 K2 C52B 103.5(5) . 4_565 ?
O18 K2 C52B 68.6(4) . 4_565 ?
C1 O1 Ni1 90.4(3) . . ?
C2 O4 Ni2 90.0(4) . . ?
C15 N1 C3 123.3(5) . . ?
C15 N1 Ni1 124.8(4) . . ?
C3 N1 Ni1 111.7(3) . . ?
C1 O2 Ni1 89.5(3) . . ?
C2 O5 Ni2 90.1(4) . . ?
C75 O16 C74 110.3(5) . . ?
C75 O16 K2 115.6(4) . . ?
C74 O16 K2 116.5(4) . . ?
C50 N3 C38 122.9(5) . . ?
C50 N3 Ni2 124.5(4) . . ?
C38 N3 Ni2 112.4(4) . . ?
C1 O3 K1 155.1(4) . . ?
C21 N2 C26 124.3(5) . . ?
C21 N2 Ni1 124.4(4) . . ?
C26 N2 Ni1 111.2(3) . . ?
C2 O6 K2 159.1(5) . . ?
C027 O7 C02O 111.8(6) . . ?
C027 O7 K1 103.2(4) . . ?
C02O O7 K1 110.4(4) . . ?
C02G O12 C02N 113.9(6) . . ?
C02G O12 K1 106.3(4) . . ?
C02N O12 K1 109.2(5) . . ?
C56 N4 C61 124.3(5) . . ?
C56 N4 Ni2 123.8(4) . . ?
C61 N4 Ni2 111.9(4) . . ?
C02E O9 C02K 111.4(6) . . ?
C02E O9 K1 101.4(5) . . ?
C02K O9 K1 108.5(4) . . ?
C02P O8 C025 115.4(6) . . ?
C02P O8 K1 119.5(5) . . ?
C025 O8 K1 121.3(4) . . ?
C77 O17 C76 113.5(5) . . ?
C77 O17 K2 117.8(4) . . ?
C76 O17 K2 119.7(4) . . ?
C73 O15 C84 112.1(7) . . ?
C73 O15 K2 113.8(4) . . ?
C84 O15 K2 114.6(5) . . ?
C02X O11 C01Z 113.7(6) . . ?
C02X O11 K1 114.1(5) . . ?
C01Z O11 K1 113.2(4) . . ?
C01O O10 C02C 112.9(7) . . ?
C01O O10 K1 118.6(5) . . ?
C02C O10 K1 116.5(4) . . ?
C78 O18 C79 113.6(6) . . ?
C78 O18 K2 101.7(4) . . ?
C79 O18 K2 107.6(6) . . ?
C82 O14 C83 110.4(9) . . ?
C82 O14 K2 110.4(6) . . ?
C83 O14 K2 105.8(5) . . ?
C80 O13 C81 122.5(8) . . ?
C80 O13 K2 121.6(6) . . ?
C81 O13 K2 115.3(6) . . ?
N3 C50 C55 119.8(5) . . ?
N3 C50 C51 126.3(5) . . ?
C55 C50 C51 113.9(5) . . ?
N1 C15 C20 120.6(5) . . ?
N1 C15 C16 126.4(5) . . ?
C20 C15 C16 113.0(5) . . ?
C46 C38 C39 121.7(6) . . ?
C46 C38 N3 119.6(5) . . ?
C39 C38 N3 118.6(5) . . ?
C33 C26 C27 121.1(6) . . ?
C33 C26 N2 119.3(5) . . ?
C27 C26 N2 119.0(6) . . ?
C11 C3 C4 121.8(6) . . ?
C11 C3 N1 118.3(5) . . ?
C4 C3 N1 119.8(5) . . ?
O3 C1 O2 124.3(6) . . ?
O3 C1 O1 125.0(6) . . ?
O2 C1 O1 110.8(5) . . ?
C38 C46 C45 118.3(6) . . ?
C38 C46 C47 122.9(5) . . ?
C45 C46 C47 118.7(6) . . ?
C15 C20 C21 131.3(5) . . ?
C15 C20 H20 114.3 . . ?
C21 C20 H20 114.3 . . ?
C69 C61 C62 121.4(6) . . ?
C69 C61 N4 118.5(6) . . ?
C62 C61 N4 119.9(6) . . ?
C19 C16 C18 106.7(5) . . ?
C19 C16 C17 105.1(5) . . ?
C18 C16 C17 109.2(5) . . ?
C19 C16 C15 119.1(5) . . ?
C18 C16 C15 107.2(5) . . ?
C17 C16 C15 109.2(5) . . ?
C8 C9 C10 119.7(6) . . ?
C8 C9 H9 120.1 . . ?
C10 C9 H9 120.1 . . ?
C3 C11 C10 117.5(6) . . ?
C3 C11 C12 122.1(5) . . ?
C10 C11 C12 120.4(6) . . ?
C9 C10 C11 121.4(6) . . ?
C9 C10 H10 119.3 . . ?
C11 C10 H10 119.3 . . ?
C11 C12 C13 111.0(5) . . ?
C11 C12 C14 112.9(5) . . ?
C13 C12 C14 110.3(5) . . ?
C11 C12 H12 107.5 . . ?
C13 C12 H12 107.5 . . ?
C14 C12 H12 107.5 . . ?
C33 C34 C32 122.9(7) . . ?
C33 C34 H34 118.5 . . ?
C32 C34 H34 118.5 . . ?
N2 C21 C20 120.5(5) . . ?
N2 C21 C22 126.0(5) . . ?
C20 C21 C22 113.5(5) . . ?
O6 C2 O5 125.0(6) . . ?
O6 C2 O4 124.5(6) . . ?
O5 C2 O4 110.5(5) . . ?
C4 C5 C6 112.4(5) . . ?
C4 C5 C7 111.5(6) . . ?
C6 C5 C7 109.9(5) . . ?
C4 C5 H5 107.6 . . ?
C6 C5 H5 107.6 . . ?
C7 C5 H5 107.6 . . ?
C56 C55 C50 132.3(6) . . ?
C56 C55 H55 113.8 . . ?
C50 C55 H55 113.8 . . ?
C49 C47 C46 113.1(6) . . ?
C49 C47 C48 109.6(6) . . ?
C46 C47 C48 111.0(6) . . ?
C49 C47 H47 107.6 . . ?
C46 C47 H47 107.6 . . ?
C48 C47 H47 107.6 . . ?
C34 C33 C26 118.1(6) . . ?
C34 C33 C35 119.3(6) . . ?
C26 C33 C35 122.6(6) . . ?
C31 C27 C26 117.3(6) . . ?
C31 C27 C28 119.7(6) . . ?
C26 C27 C28 122.9(6) . . ?
C8 C4 C3 118.0(6) . . ?
C8 C4 C5 120.6(6) . . ?
C3 C4 C5 121.4(5) . . ?
O16 C75 C76 109.3(6) . . ?
O16 C75 H75A 109.8 . . ?
C76 C75 H75A 109.8 . . ?
O16 C75 H75B 109.8 . . ?
C76 C75 H75B 109.8 . . ?
H75A C75 H75B 108.3 . . ?
N4 C56 C55 120.3(5) . . ?
N4 C56 C57 126.5(6) . . ?
C55 C56 C57 113.1(5) . . ?
C61 C69 C68 118.0(7) . . ?
C61 C69 C71 123.3(6) . . ?
C68 C69 C71 118.6(7) . . ?
C9 C8 C4 121.6(6) . . ?
C9 C8 H8 119.2 . . ?
C4 C8 H8 119.2 . . ?
C32 C31 C27 122.3(6) . . ?
C32 C31 H31 118.8 . . ?
C27 C31 H31 118.8 . . ?
C33 C35 C36 113.1(6) . . ?
C33 C35 C37 109.5(5) . . ?
C36 C35 C37 111.5(7) . . ?
C33 C35 H35 107.5 . . ?
C36 C35 H35 107.5 . . ?
C37 C35 H35 107.5 . . ?
C25B C22 C24B 121.2(12) . . ?
C25B C22 C23A 43.3(9) . . ?
C24B C22 C23A 123.0(10) . . ?
C25B C22 C24A 134.7(11) . . ?
C24B C22 C24A 33.9(8) . . ?
C23A C22 C24A 108.6(7) . . ?
C25B C22 C21 113.9(10) . . ?
C24B C22 C21 115.4(9) . . ?
C23A C22 C21 119.7(6) . . ?
C24A C22 C21 111.3(6) . . ?
C25B C22 C25A 63.7(10) . . ?
C24B C22 C25A 74.4(9) . . ?
C23A C22 C25A 103.9(7) . . ?
C24A C22 C25A 107.8(7) . . ?
C21 C22 C25A 104.7(6) . . ?
C25B C22 C23B 99.4(12) . . ?
C24B C22 C23B 95.0(11) . . ?
C23A C22 C23B 56.2(8) . . ?
C24A C22 C23B 63.4(8) . . ?
C21 C22 C23B 107.2(8) . . ?
C25A C22 C23B 147.9(9) . . ?
C58 C57 C60 107.6(6) . . ?
C58 C57 C59 105.8(6) . . ?
C60 C57 C59 108.9(6) . . ?
C58 C57 C56 118.5(5) . . ?
C60 C57 C56 108.1(5) . . ?
C59 C57 C56 107.6(5) . . ?
C39 C40 C42 113.4(6) . . ?
C39 C40 C41 110.4(6) . . ?
C42 C40 C41 110.8(6) . . ?
C39 C40 H40 107.3 . . ?
C42 C40 H40 107.3 . . ?
C41 C40 H40 107.3 . . ?
C43 C39 C38 117.7(6) . . ?
C43 C39 C40 120.1(6) . . ?
C38 C39 C40 122.1(6) . . ?
O10 C01O C01Z 110.7(8) . . ?
O10 C01O H01A 109.5 . . ?
C01Z C01O H01A 109.5 . . ?
O10 C01O H01B 109.5 . . ?
C01Z C01O H01B 109.5 . . ?
H01A C01O H01B 108.1 . . ?
C52A C51 C53B 134.6(11) . . ?
C52A C51 C54A 108.4(7) . . ?
C53B C51 C54A 53.5(10) . . ?
C52A C51 C50 108.2(6) . . ?
C53B C51 C50 116.9(10) . . ?
C54A C51 C50 118.9(6) . . ?
C52A C51 C52B 44.8(9) . . ?
C53B C51 C52B 106.3(13) . . ?
C54A C51 C52B 124.5(10) . . ?
C50 C51 C52B 116.1(10) . . ?
C52A C51 C54B 60.7(10) . . ?
C53B C51 C54B 104.0(13) . . ?
C54A C51 C54B 53.0(10) . . ?
C50 C51 C54B 112.5(9) . . ?
C52B C51 C54B 99.0(13) . . ?
C52A C51 C53A 111.0(7) . . ?
C53B C51 C53A 52.0(10) . . ?
C54A C51 C53A 103.7(7) . . ?
C50 C51 C53A 106.5(6) . . ?
C52B C51 C53A 66.5(9) . . ?
C54B C51 C53A 140.8(10) . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C31 C32 C34 118.0(6) . . ?
C31 C32 H32 121.0 . . ?
C34 C32 H32 121.0 . . ?
O17 C76 C75 108.8(6) . . ?
O17 C76 H76A 109.9 . . ?
C75 C76 H76A 109.9 . . ?
O17 C76 H76B 109.9 . . ?
C75 C76 H76B 109.9 . . ?
H76A C76 H76B 108.3 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C66 C62 C61 118.9(8) . . ?
C66 C62 C63 118.5(7) . . ?
C61 C62 C63 122.6(6) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
O11 C01Z C01O 109.1(6) . . ?
O11 C01Z H01C 109.9 . . ?
C01O C01Z H01C 109.9 . . ?
O11 C01Z H01D 109.9 . . ?
C01O C01Z H01D 109.9 . . ?
H01C C01Z H01D 108.3 . . ?
C69 C71 C70 114.7(6) . . ?
C69 C71 C72 111.3(6) . . ?
C70 C71 C72 109.7(6) . . ?
C69 C71 H71 106.9 . . ?
C70 C71 H71 106.9 . . ?
C72 C71 H71 106.9 . . ?
C44 C43 C39 122.2(7) . . ?
C44 C43 H43 118.9 . . ?
C39 C43 H43 118.9 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C44 C45 C46 120.5(7) . . ?
C44 C45 H45 119.8 . . ?
C46 C45 H45 119.8 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
O8 C025 C027 107.8(6) . . ?
O8 C025 H02A 110.1 . . ?
C027 C025 H02A 110.1 . . ?
O8 C025 H02B 110.1 . . ?
C027 C025 H02B 110.1 . . ?
H02A C025 H02B 108.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
O7 C027 C025 108.8(6) . . ?
O7 C027 H02C 109.9 . . ?
C025 C027 H02C 109.9 . . ?
O7 C027 H02D 109.9 . . ?
C025 C027 H02D 109.9 . . ?
H02C C027 H02D 108.3 . . ?
C27 C28 C30 110.2(5) . . ?
C27 C28 C29 113.2(6) . . ?
C30 C28 C29 109.4(6) . . ?
C27 C28 H28 108.0 . . ?
C30 C28 H28 108.0 . . ?
C29 C28 H28 108.0 . . ?
C62 C66 C67 120.8(8) . . ?
C62 C66 H66 119.6 . . ?
C67 C66 H66 119.6 . . ?
C67 C68 C69 120.2(8) . . ?
C67 C68 H68 119.9 . . ?
C69 C68 H68 119.9 . . ?
O18 C78 C77 108.4(7) . . ?
O18 C78 H78A 110.0 . . ?
C77 C78 H78A 110.0 . . ?
O18 C78 H78B 110.0 . . ?
C77 C78 H78B 110.0 . . ?
H78A C78 H78B 108.4 . . ?
O10 C02C C02E 110.2(7) . . ?
O10 C02C H02E 109.6 . . ?
C02E C02C H02E 109.6 . . ?
O10 C02C H02F 109.6 . . ?
C02E C02C H02F 109.6 . . ?
H02E C02C H02F 108.1 . . ?
C43 C44 C45 119.5(7) . . ?
C43 C44 H44 120.2 . . ?
C45 C44 H44 120.2 . . ?
O9 C02E C02C 112.6(6) . . ?
O9 C02E H02G 109.1 . . ?
C02C C02E H02G 109.1 . . ?
O9 C02E H02H 109.1 . . ?
C02C C02E H02H 109.1 . . ?
H02G C02E H02H 107.8 . . ?
C57 C60 H60A 109.5 . . ?
C57 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C57 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
O12 C02G C02O 110.0(6) . . ?
O12 C02G H02I 109.7 . . ?
C02O C02G H02I 109.7 . . ?
O12 C02G H02J 109.7 . . ?
C02O C02G H02J 109.7 . . ?
H02I C02G H02J 108.2 . . ?
C66 C67 C68 120.6(8) . . ?
C66 C67 H67 119.7 . . ?
C68 C67 H67 119.7 . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
O16 C74 C73 109.1(6) . . ?
O16 C74 H74A 109.9 . . ?
C73 C74 H74A 109.9 . . ?
O16 C74 H74B 109.9 . . ?
C73 C74 H74B 109.9 . . ?
H74A C74 H74B 108.3 . . ?
O9 C02K C02P 107.8(6) . . ?
O9 C02K H02K 110.1 . . ?
C02P C02K H02K 110.1 . . ?
O9 C02K H02L 110.1 . . ?
C02P C02K H02L 110.1 . . ?
H02K C02K H02L 108.5 . . ?
C57 C59 H59A 109.5 . . ?
C57 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C57 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
O12 C02N C02X 109.3(6) . . ?
O12 C02N H02M 109.8 . . ?
C02X C02N H02M 109.8 . . ?
O12 C02N H02N 109.8 . . ?
C02X C02N H02N 109.8 . . ?
H02M C02N H02N 108.3 . . ?
O7 C02O C02G 114.3(6) . . ?
O7 C02O H02O 108.7 . . ?
C02G C02O H02O 108.7 . . ?
O7 C02O H02P 108.7 . . ?
C02G C02O H02P 108.7 . . ?
H02O C02O H02P 107.6 . . ?
O8 C02P C02K 108.5(7) . . ?
O8 C02P H02Q 110.0 . . ?
C02K C02P H02Q 110.0 . . ?
O8 C02P H02R 110.0 . . ?
C02K C02P H02R 110.0 . . ?
H02Q C02P H02R 108.4 . . ?
C47 C49 H49A 109.5 . . ?
C47 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C47 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
O15 C73 C74 109.8(7) . . ?
O15 C73 H73A 109.7 . . ?
C74 C73 H73A 109.7 . . ?
O15 C73 H73B 109.7 . . ?
C74 C73 H73B 109.7 . . ?
H73A C73 H73B 108.2 . . ?
C71 C72 H72A 109.5 . . ?
C71 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C71 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C63 C64 H64A 109.5 . . ?
C63 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C63 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C62 C63 C65 112.6(7) . . ?
C62 C63 C64 109.7(7) . . ?
C65 C63 C64 109.7(6) . . ?
C62 C63 H63 108.2 . . ?
C65 C63 H63 108.2 . . ?
C64 C63 H63 108.2 . . ?
O11 C02X C02N 109.8(7) . . ?
O11 C02X H02S 109.7 . . ?
C02N C02X H02S 109.7 . . ?
O11 C02X H02T 109.7 . . ?
C02N C02X H02T 109.7 . . ?
H02S C02X H02T 108.2 . . ?
C63 C65 H65A 109.5 . . ?
C63 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
C63 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C71 C70 H70A 109.5 . . ?
C71 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
C71 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
O17 C77 C78 110.0(6) . . ?
O17 C77 H77A 109.7 . . ?
C78 C77 H77A 109.7 . . ?
O17 C77 H77B 109.7 . . ?
C78 C77 H77B 109.7 . . ?
H77A C77 H77B 108.2 . . ?
O15 C84 C83 110.0(8) . . ?
O15 C84 H84A 109.7 . . ?
C83 C84 H84A 109.7 . . ?
O15 C84 H84B 109.7 . . ?
C83 C84 H84B 109.7 . . ?
H84A C84 H84B 108.2 . . ?
O14 C83 C84 108.8(7) . . ?
O14 C83 H83A 109.9 . . ?
C84 C83 H83A 109.9 . . ?
O14 C83 H83B 109.9 . . ?
C84 C83 H83B 109.9 . . ?
H83A C83 H83B 108.3 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C80 C79 O18 116.3(9) . . ?
C80 C79 H79A 108.2 . . ?
O18 C79 H79A 108.2 . . ?
C80 C79 H79B 108.2 . . ?
O18 C79 H79B 108.2 . . ?
H79A C79 H79B 107.4 . . ?
O13 C80 C79 111.2(10) . . ?
O13 C80 H80A 109.4 . . ?
C79 C80 H80A 109.4 . . ?
O13 C80 H80B 109.4 . . ?
C79 C80 H80B 109.4 . . ?
H80A C80 H80B 108.0 . . ?
C25B C23A C22 64.9(13) . . ?
C25B C23A C23B 133.0(17) . . ?
C22 C23A C23B 68.5(9) . . ?
C82 C81 O13 119.1(10) . . ?
C82 C81 H81A 107.5 . . ?
O13 C81 H81A 107.5 . . ?
C82 C81 H81B 107.5 . . ?
O13 C81 H81B 107.5 . . ?
H81A C81 H81B 107.0 . . ?
C52B C52A C51 70.4(13) . . ?
C52B C52A C54B 121.1(17) . . ?
C51 C52A C54B 61.5(10) . . ?
C24B C24A C22 67.7(15) . . ?
C24B C24A C23B 125.8(19) . . ?
C22 C24A C23B 63.1(8) . . ?
C25B C25A C22 52.3(9) . . ?
C25B C25A C24B 91.8(11) . . ?
C22 C25A C24B 48.5(7) . . ?
C53B C53A C51 61.5(11) . . ?
C53B C53A C52B 105.4(15) . . ?
C51 C53A C52B 56.3(8) . . ?
C81 C82 O14 113.0(11) . . ?
C81 C82 H82A 109.0 . . ?
O14 C82 H82A 109.0 . . ?
C81 C82 H82B 109.0 . . ?
O14 C82 H82B 109.0 . . ?
H82A C82 H82B 107.8 . . ?
C53B C54A C54B 124.0(17) . . ?
C53B C54A C51 63.0(11) . . ?
C54B C54A C51 64.8(11) . . ?
C86 C85 H85A 109.5 . . ?
C86 C85 H85B 109.5 . . ?
H85A C85 H85B 109.5 . . ?
C86 C85 H85C 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
C86 C87 C88 97.1(12) . . ?
C86 C87 H87A 112.3 . . ?
C88 C87 H87A 112.3 . . ?
C86 C87 H87B 112.3 . . ?
C88 C87 H87B 112.3 . . ?
H87A C87 H87B 109.9 . . ?
C85 C86 C87 97.9(12) . . ?
C85 C86 H86A 112.2 . . ?
C87 C86 H86A 112.2 . . ?
C85 C86 H86B 112.2 . . ?
C87 C86 H86B 112.2 . . ?
H86A C86 H86B 109.8 . . ?
C87 C88 C89 97.8(11) . . ?
C87 C88 H88A 112.2 . . ?
C89 C88 H88A 112.2 . . ?
C87 C88 H88B 112.2 . . ?
C89 C88 H88B 112.2 . . ?
H88A C88 H88B 109.8 . . ?
C88 C89 H89A 109.5 . . ?
C88 C89 H89B 109.5 . . ?
H89A C89 H89B 109.5 . . ?
C88 C89 H89C 109.5 . . ?
H89A C89 H89C 109.5 . . ?
H89B C89 H89C 109.5 . . ?
C23A C23B C22 55.3(8) . . ?
C23A C23B C24A 99.5(12) . . ?
C22 C23B C24A 53.5(7) . . ?
C24A C24B C22 78.4(16) . . ?
C24A C24B C25A 135(2) . . ?
C22 C24B C25A 57.1(8) . . ?
C23A C25B C22 71.8(14) . . ?
C23A C25B C25A 130.0(19) . . ?
C22 C25B C25A 63.9(10) . . ?
C52A C52B C51 64.8(12) . . ?
C52A C52B C53A 121.6(17) . . ?
C51 C52B C53A 57.3(9) . . ?
C52A C52B K2 120.9(15) . 4_666 ?
C51 C52B K2 172.2(13) . 4_666 ?
C53A C52B K2 116.2(11) . 4_666 ?
C54A C53B C53A 127(2) . . ?
C54A C53B C51 63.5(11) . . ?
C53A C53B C51 66.5(12) . . ?
C54A C54B C52A 113.9(17) . . ?
C54A C54B C51 62.1(11) . . ?
C52A C54B C51 57.8(10) . . ?

_refine_diff_density_max         1.488
_refine_diff_density_min         -0.610
_refine_diff_density_rms         0.111

####################################################################### 
# 
# 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_NH_6_90_0m_a
_database_code_depnum_ccdc_archive 'CCDC 1847163'
_audit_update_record             
;
2018-06-04 deposited with the CCDC.
2018-07-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C47 H77 K N2 Ni O8 S2, 2(C6 H14)'
_chemical_formula_sum            'C59 H105 K N2 Ni O8 S2'
_chemical_formula_weight         1132.37

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'
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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 '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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   38.446(4)
_cell_length_b                   18.5998(16)
_cell_length_c                   18.9696(16)
_cell_angle_alpha                90
_cell_angle_beta                 112.480(2)
_cell_angle_gamma                90
_cell_volume                     12534.2(19)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    330
_cell_measurement_theta_min      2.34
_cell_measurement_theta_max      27.2

_exptl_crystal_description       Plate
_exptl_crystal_colour            Orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.200
_exptl_crystal_F_000             4928
_exptl_transmission_factor_min   0.6818
_exptl_transmission_factor_max   0.7454
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.03
_exptl_absorpt_coefficient_mu    0.493
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker Kappa Apex II'
_diffrn_measurement_method       'Omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            27994
_diffrn_reflns_av_unetI/netI     0.1109
_diffrn_reflns_av_R_equivalents  0.0616
_diffrn_reflns_limit_h_min       -47
_diffrn_reflns_limit_h_max       48
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.146
_diffrn_reflns_theta_max         26.406
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             12832
_reflns_number_gt                6912
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1274P)²+45.5372P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         12832
_refine_ls_number_parameters     636
_refine_ls_number_restraints     91
_refine_ls_R_factor_all          0.1641
_refine_ls_R_factor_gt           0.0865
_refine_ls_wR_factor_ref         0.2693
_refine_ls_wR_factor_gt          0.2195
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_restrained_S_all      1.033
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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
C1 C 0.59048(15) 0.7606(3) 0.7430(3) 0.0355(14) Uani 1 1 d . . . A 4
C2 C 0.59243(19) 0.6878(3) 0.7641(3) 0.0487(18) Uani 1 1 d . . . A 4
C3 C 0.5875(2) 0.6288(4) 0.7057(4) 0.062(2) Uani 1 1 d . . . A 4
H3 H 0.5770 0.6514 0.6540 0.074 Uiso 1 1 calc R U . A 4
C4 C 0.6231(3) 0.5942(7) 0.7145(9) 0.201(10) Uani 1 1 d . . . A 4
H4A H 0.6366 0.5804 0.7679 0.301 Uiso 1 1 calc R U . A 4
H4B H 0.6386 0.6277 0.6991 0.301 Uiso 1 1 calc R U . A 4
H4C H 0.6181 0.5511 0.6822 0.301 Uiso 1 1 calc R U . A 4
C5 C 0.5593(5) 0.5719(7) 0.7087(6) 0.176(8) Uani 1 1 d . . . A 4
H5A H 0.5647 0.5261 0.6894 0.264 Uiso 1 1 calc R U . A 4
H5B H 0.5337 0.5874 0.6772 0.264 Uiso 1 1 calc R U . A 4
H5C H 0.5615 0.5657 0.7616 0.264 Uiso 1 1 calc R U . A 4
C6 C 0.5981(2) 0.6720(4) 0.8387(4) 0.063(2) Uani 1 1 d . . . A 4
H6 H 0.5995 0.6231 0.8540 0.076 Uiso 1 1 calc R U . A 4
C7 C 0.6018(2) 0.7246(5) 0.8911(4) 0.063(2) Uani 1 1 d . . . A 4
H7 H 0.6065 0.7123 0.9425 0.075 Uiso 1 1 calc R U . A 4
C8 C 0.59885(17) 0.7954(4) 0.8694(3) 0.0477(17) Uani 1 1 d . . . A 4
H8 H 0.6009 0.8317 0.9060 0.057 Uiso 1 1 calc R U . A 4
C9 C 0.59287(15) 0.8152(3) 0.7948(3) 0.0353(14) Uani 1 1 d . . . A 4
C10 C 0.62520(17) 0.9342(3) 0.7974(4) 0.0452(16) Uani 1 1 d . . . A 4
H10A H 0.6392 0.9259 0.8520 0.068 Uiso 1 1 calc R U . A 4
H10B H 0.6202 0.9857 0.7882 0.068 Uiso 1 1 calc R U . A 4
H10C H 0.6401 0.9173 0.7687 0.068 Uiso 1 1 calc R U . A 4
C11 C 0.58808(15) 0.8934(3) 0.7713(3) 0.0359(14) Uani 1 1 d . . . A 4
H11 H 0.5770 0.8948 0.7143 0.043 Uiso 1 1 calc R U . A 4
C12 C 0.56075(18) 0.9319(4) 0.7991(4) 0.0569(19) Uani 1 1 d . . . A 4
H12A H 0.5377 0.9034 0.7858 0.085 Uiso 1 1 calc R U . A 4
H12B H 0.5546 0.9792 0.7747 0.085 Uiso 1 1 calc R U . A 4
H12C H 0.5724 0.9379 0.8546 0.085 Uiso 1 1 calc R U . A 4
C13 C 0.51658(15) 0.7796(3) 0.6026(3) 0.0359(14) Uani 1 1 d . . . A 4
C14 C 0.49650(15) 0.7209(3) 0.5437(3) 0.0399(15) Uani 1 1 d . . . A 4
H14A H 0.4965 0.7344 0.4938 0.060 Uiso 1 1 calc R U . A 4
H14B H 0.4705 0.7159 0.5401 0.060 Uiso 1 1 calc R U . A 4
H14C H 0.5097 0.6751 0.5599 0.060 Uiso 1 1 calc R U . A 4
C15 C 0.49685(16) 0.8517(4) 0.5764(4) 0.0507(18) Uani 1 1 d . . . A 4
H15A H 0.4988 0.8658 0.5283 0.076 Uiso 1 1 calc R U . A 4
H15B H 0.5088 0.8883 0.6153 0.076 Uiso 1 1 calc R U . A 4
H15C H 0.4703 0.8471 0.5687 0.076 Uiso 1 1 calc R U . A 4
C16 C 0.51089(19) 0.7603(6) 0.6757(4) 0.076(3) Uani 1 1 d . . . A 4
H16A H 0.4839 0.7576 0.6651 0.113 Uiso 1 1 calc R U . A 4
H16B H 0.5225 0.7972 0.7144 0.113 Uiso 1 1 calc R U . A 4
H16C H 0.5226 0.7136 0.6945 0.113 Uiso 1 1 calc R U . A 4
C17 C 0.55929(13) 0.8045(3) 0.5361(3) 0.0252(11) Uani 1 1 d . . . A 4
H17 H 0.5352 0.8075 0.4960 0.030 Uiso 1 1 calc R U . A 4
C18 C 0.58902(13) 0.8187(3) 0.5133(3) 0.0245(11) Uani 1 1 d . . . A 4
C19 C 0.57525(15) 0.8363(4) 0.4259(3) 0.0408(15) Uani 1 1 d . . . A 4
C20 C 0.5531(2) 0.7708(5) 0.3814(4) 0.068(3) Uani 1 1 d . . . A 4
H20A H 0.5697 0.7288 0.3926 0.103 Uiso 1 1 calc R U . A 4
H20B H 0.5435 0.7810 0.3266 0.103 Uiso 1 1 calc R U . A 4
H20C H 0.5320 0.7610 0.3968 0.103 Uiso 1 1 calc R U . A 4
C21 C 0.54920(18) 0.9025(4) 0.4091(4) 0.059(2) Uani 1 1 d . . . A 4
H21A H 0.5272 0.8914 0.4213 0.089 Uiso 1 1 calc R U . A 4
H21B H 0.5409 0.9151 0.3550 0.089 Uiso 1 1 calc R U . A 4
H21C H 0.5629 0.9431 0.4403 0.089 Uiso 1 1 calc R U . A 4
C22 C 0.60507(18) 0.8514(5) 0.3918(3) 0.065(2) Uani 1 1 d . . . A 4
H22A H 0.6216 0.8905 0.4202 0.098 Uiso 1 1 calc R U . A 4
H22B H 0.5925 0.8653 0.3382 0.098 Uiso 1 1 calc R U . A 4
H22C H 0.6201 0.8080 0.3954 0.098 Uiso 1 1 calc R U . A 4
C23 C 0.65686(13) 0.8297(3) 0.5442(3) 0.0307(12) Uani 1 1 d . . . A 4
C24 C 0.67245(14) 0.8981(3) 0.5535(3) 0.0317(13) Uani 1 1 d . . . A 4
C25 C 0.6779(3) 0.9966(6) 0.6471(5) 0.107(4) Uani 1 1 d . . . A 4
H25A H 0.6837 0.9615 0.6885 0.160 Uiso 1 1 calc R U . A 4
H25B H 0.6646 1.0377 0.6574 0.160 Uiso 1 1 calc R U . A 4
H25C H 0.7014 1.0133 0.6437 0.160 Uiso 1 1 calc R U . A 4
C26 C 0.65399(15) 0.9626(3) 0.5741(3) 0.0359(13) Uani 1 1 d . . . A 4
H26 H 0.6306 0.9452 0.5799 0.043 Uiso 1 1 calc R U . A 4
C27 C 0.6425(3) 1.0199(5) 0.5134(5) 0.089(3) Uani 1 1 d . . . A 4
H27A H 0.6648 1.0372 0.5054 0.134 Uiso 1 1 calc R U . A 4
H27B H 0.6308 1.0601 0.5297 0.134 Uiso 1 1 calc R U . A 4
H27C H 0.6245 0.9999 0.4657 0.134 Uiso 1 1 calc R U . A 4
C28 C 0.70616(17) 0.9073(4) 0.5434(4) 0.0453(16) Uani 1 1 d . . . A 4
H28 H 0.7173 0.9537 0.5499 0.054 Uiso 1 1 calc R U . A 4
C29 C 0.72337(19) 0.8510(4) 0.5242(5) 0.069(2) Uani 1 1 d . . . A 4
H29 H 0.7465 0.8582 0.5182 0.082 Uiso 1 1 calc R U . A 4
C30 C 0.70744(19) 0.7837(4) 0.5136(5) 0.073(3) Uani 1 1 d . . . A 4
H30 H 0.7194 0.7449 0.4990 0.088 Uiso 1 1 calc R U . A 4
C31 C 0.67393(16) 0.7717(4) 0.5241(4) 0.0507(18) Uani 1 1 d . . . A 4
C32 C 0.6753(3) 0.6517(4) 0.5865(8) 0.147(6) Uani 1 1 d . . . A 4
H32A H 0.7013 0.6408 0.5934 0.220 Uiso 1 1 calc R U . A 4
H32B H 0.6613 0.6068 0.5821 0.220 Uiso 1 1 calc R U . A 4
H32C H 0.6751 0.6791 0.6305 0.220 Uiso 1 1 calc R U . A 4
C33 C 0.65662(18) 0.6965(4) 0.5134(5) 0.066(2) Uani 1 1 d . . . A 4
H33 H 0.6296 0.7026 0.5057 0.079 Uiso 1 1 calc R U . A 4
C34 C 0.6573(3) 0.6603(6) 0.4419(9) 0.171(8) Uani 1 1 d . . . A 4
H34A H 0.6445 0.6909 0.3975 0.257 Uiso 1 1 calc R U . A 4
H34B H 0.6445 0.6137 0.4349 0.257 Uiso 1 1 calc R U . A 4
H34C H 0.6835 0.6528 0.4475 0.257 Uiso 1 1 calc R U . A 4
C35 C 0.7940(2) 0.6802(5) 0.9922(4) 0.069(2) Uani 1 1 d . . . A 4
H35A H 0.8031 0.7216 1.0271 0.083 Uiso 1 1 calc R U . A 4
H35B H 0.8124 0.6405 1.0110 0.083 Uiso 1 1 calc R U . A 4
C36 C 0.7567(3) 0.6570(5) 0.9886(4) 0.071(2) Uani 1 1 d . . . A 4
H36A H 0.7573 0.6507 1.0409 0.085 Uiso 1 1 calc R U . A 4
H36B H 0.7377 0.6943 0.9627 0.085 Uiso 1 1 calc R U . A 4
C37 C 0.7086(2) 0.5727(5) 0.9277(5) 0.085(3) Uani 1 1 d . . . A 4
H37A H 0.6927 0.6111 0.8949 0.102 Uiso 1 1 calc R U . A 4
H37B H 0.7031 0.5698 0.9745 0.102 Uiso 1 1 calc R U . A 4
C38 C 0.6995(2) 0.5022(6) 0.8862(8) 0.116(5) Uani 1 1 d . . . A 4
H38A H 0.7159 0.4639 0.9183 0.139 Uiso 1 1 calc R U . A 4
H38B H 0.6730 0.4891 0.8754 0.139 Uiso 1 1 calc R U . A 4
C39 C 0.7036(3) 0.4430(5) 0.7778(9) 0.132(6) Uani 1 1 d . . . A 4
H39A H 0.6810 0.4160 0.7752 0.159 Uiso 1 1 calc R U . A 4
H39B H 0.7261 0.4136 0.8066 0.159 Uiso 1 1 calc R U . A 4
C40 C 0.7021(3) 0.4566(6) 0.7003(9) 0.148(7) Uani 1 1 d . . . A 4
H40A H 0.6992 0.4106 0.6724 0.178 Uiso 1 1 calc R U . A 4
H40B H 0.6803 0.4875 0.6721 0.178 Uiso 1 1 calc R U . A 4
C41 C 0.7760(4) 0.5242(8) 0.6476(6) 0.138(7) Uani 1 1 d . . . A 4
H41A H 0.7810 0.5224 0.6001 0.165 Uiso 1 1 calc R U . A 4
H41B H 0.7960 0.4968 0.6874 0.165 Uiso 1 1 calc R U . A 4
C42 C 0.8090(3) 0.6330(12) 0.6797(7) 0.164(9) Uani 1 1 d . . . A 4
H42A H 0.8104 0.6405 0.6291 0.197 Uiso 1 1 calc R U . A 4
H42B H 0.8310 0.6040 0.7115 0.197 Uiso 1 1 calc R U . A 4
C43 C 0.8089(2) 0.7031(8) 0.7168(5) 0.121(6) Uani 1 1 d . . . A 4
H43A H 0.8295 0.7338 0.7146 0.145 Uiso 1 1 calc R U . A 4
H43B H 0.7848 0.7282 0.6894 0.145 Uiso 1 1 calc R U . A 4
C44 C 0.7417(4) 0.4933(7) 0.6349(6) 0.159(8) Uani 1 1 d . . . A 4
H44A H 0.7409 0.4439 0.6150 0.190 Uiso 1 1 calc R U . A 4
H44B H 0.7213 0.5216 0.5966 0.190 Uiso 1 1 calc R U . A 4
C45 C 0.81539(19) 0.7549(5) 0.8361(5) 0.078(3) Uani 1 1 d . . . A 4
H45A H 0.7914 0.7816 0.8133 0.093 Uiso 1 1 calc R U . A 4
H45B H 0.8359 0.7862 0.8345 0.093 Uiso 1 1 calc R U . A 4
C46 C 0.82221(18) 0.7358(4) 0.9153(4) 0.063(2) Uani 1 1 d . . . A 4
H46A H 0.8445 0.7040 0.9360 0.075 Uiso 1 1 calc R U . A 4
H46B H 0.8273 0.7798 0.9470 0.075 Uiso 1 1 calc R U . A 4
C49 C 0.55827(14) 0.7866(3) 0.6067(3) 0.0261(11) Uani 1 1 d . . . A 4
C50 C 0.9124(4) 0.8546(6) 0.7907(7) 0.127(4) Uiso 1 1 d D . . B 4
C51 C 0.9354(3) 0.7934(5) 0.8129(6) 0.084(3) Uiso 1 1 d D . . B 4
C52 C 0.9161(3) 0.7337(5) 0.8271(6) 0.095(3) Uiso 1 1 d D . . B 4
C53 C 0.9384(2) 0.6617(5) 0.8520(5) 0.071(2) Uiso 1 1 d . . . B 4
C54 C 0.9191(4) 0.5986(8) 0.8667(8) 0.134(4) Uiso 1 1 d . . . B 4
C55 C 0.9410(3) 0.5295(6) 0.8933(6) 0.092(3) Uiso 1 1 d . . . B 4
K1 K 0.74323(3) 0.62859(7) 0.78538(7) 0.0383(3) Uani 1 1 d . . . A 4
N1 N 0.58964(11) 0.7796(2) 0.6682(2) 0.0260(10) Uani 1 1 d . . . A 4
N2 N 0.62476(11) 0.8172(2) 0.5632(2) 0.0248(9) Uani 1 1 d . . . A 4
Ni1 Ni 0.63935(2) 0.79430(4) 0.66965(4) 0.0289(2) Uani 1 1 d . . . A 4
O1 O 0.68904(12) 0.7056(2) 0.8139(2) 0.0506(12) Uani 1 1 d . . . A 4
O2 O 0.72589(13) 0.7605(4) 0.7116(3) 0.085(2) Uani 1 1 d . . . A 4
O3 O 0.78983(12) 0.6997(2) 0.9176(2) 0.0522(12) Uani 1 1 d . . . A 4
O4 O 0.74613(14) 0.5894(3) 0.9470(3) 0.0710(16) Uani 1 1 d . . . A 4
O5 O 0.70537(13) 0.5086(3) 0.8151(4) 0.084(2) Uani 1 1 d . . . A 4
O6 O 0.73637(18) 0.4916(3) 0.7053(4) 0.099(2) Uani 1 1 d . . . A 4
O7 O 0.77668(17) 0.5991(5) 0.6720(3) 0.098(2) Uani 1 1 d . . . A 4
O8 O 0.81373(12) 0.6918(3) 0.7945(3) 0.0656(15) Uani 1 1 d . . . A 4
S1 S 0.67444(4) 0.77930(9) 0.79005(9) 0.0474(4) Uani 1 1 d . . . A 4
S2 S 0.69932(5) 0.81730(11) 0.71654(11) 0.0674(7) Uani 1 1 d . . . A 4
C80 C 0.5092(16) 0.405(3) 0.7890(18) 0.31(3) Uiso 0.5 1 d D . P C 1
C81 C 0.5299(9) 0.440(2) 0.8558(16) 0.190(14) Uiso 0.5 1 d D . P C 1
C82 C 0.5210(7) 0.4225(15) 0.9169(14) 0.146(11) Uiso 0.5 1 d D . P C 1
C83 C 0.5475(10) 0.4419(14) 0.9869(15) 0.29(3) Uiso 0.5 1 d D . P C 1
C84 C 0.5497(9) 0.5148(15) 1.0005(19) 0.214(17) Uiso 0.5 1 d D . P C 1
C85 C 0.5749(6) 0.5501(11) 0.9773(12) 0.094(6) Uiso 0.5 1 d D . P C 1
C86 C 0.5335(8) 0.472(4) 0.920(3) 0.31(3) Uiso 0.5 1 d D . P D 2
C87 C 0.5685(8) 0.4815(15) 0.9180(12) 0.151(10) Uiso 0.5 1 d D . P D 2
C88 C 0.5979(8) 0.4820(11) 0.9869(19) 0.34(3) Uiso 0.5 1 d D . P D 2
C89 C 0.6138(5) 0.5482(10) 1.0124(10) 0.081(5) Uiso 0.5 1 d D . P D 2
C90 C 0.5952(8) 0.5895(13) 1.0458(17) 0.152(11) Uiso 0.5 1 d D . P D 2
C91 C 0.560(3) 0.565(8) 1.040(12) 1.8(5) Uiso 0.5 1 d D . P D 2


_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
C1 C9 1.391(8) . ?
C1 C2 1.405(8) . ?
C1 N1 1.451(7) . ?
C2 C6 1.379(9) . ?
C2 C3 1.519(10) . ?
C3 C4 1.466(14) . ?
C3 C5 1.530(12) . ?
C3 H3 1.0000 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C7 1.362(11) . ?
C6 H6 0.9500 . ?
C7 C8 1.371(10) . ?
C7 H7 0.9500 . ?
C8 C9 1.394(8) . ?
C8 H8 0.9500 . ?
C9 C11 1.511(8) . ?
C10 C11 1.523(8) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.522(9) . ?
C11 H11 1.0000 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C15 1.527(9) . ?
C13 C16 1.527(8) . ?
C13 C14 1.541(8) . ?
C13 C49 1.580(7) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.394(7) . ?
C17 C49 1.395(7) . ?
C17 H17 0.9500 . ?
C18 N2 1.338(6) . ?
C18 C19 1.569(7) . ?
C19 C20 1.540(9) . ?
C19 C21 1.541(10) . ?
C19 C22 1.542(8) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.389(8) . ?
C23 C31 1.390(8) . ?
C23 N2 1.431(6) . ?
C24 C28 1.391(8) . ?
C24 C26 1.520(8) . ?
C25 C26 1.480(10) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 C27 1.507(9) . ?
C26 H26 1.0000 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C29 1.361(10) . ?
C28 H28 0.9500 . ?
C29 C30 1.374(10) . ?
C29 H29 0.9500 . ?
C30 C31 1.394(9) . ?
C30 H30 0.9500 . ?
C31 C33 1.528(9) . ?
C32 C33 1.540(14) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C34 1.524(13) . ?
C33 H33 1.0000 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 O3 1.409(9) . ?
C35 C36 1.474(12) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 O4 1.457(10) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 O4 1.381(9) . ?
C37 C38 1.501(16) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 O5 1.456(13) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 O5 1.400(13) . ?
C39 C40 1.472(19) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 O6 1.439(15) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 C44 1.37(2) . ?
C41 O7 1.464(15) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 O7 1.353(16) . ?
C42 C43 1.48(2) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 O8 1.429(10) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 O6 1.426(16) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 O8 1.401(10) . ?
C45 C46 1.467(11) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 O3 1.429(8) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C49 N1 1.325(6) . ?
C50 C51 1.401(11) . ?
C51 C52 1.417(13) . ?
C52 C53 1.562(13) . ?
C53 C54 1.472(15) . ?
C54 C55 1.512(16) . ?
K1 O1 2.747(4) . ?
K1 O2 2.777(6) . ?
K1 O3 2.796(4) . ?
K1 O5 2.836(5) . ?
K1 O8 2.899(5) . ?
K1 O6 2.926(5) . ?
K1 O7 2.949(6) . ?
K1 O4 3.111(5) . ?
N1 Ni1 1.920(4) . ?
N2 Ni1 1.925(4) . ?
Ni1 S2 2.1733(17) . ?
Ni1 S1 2.1814(16) . ?
O1 S1 1.485(5) . ?
O2 S2 1.496(7) . ?
S1 S2 2.093(3) . ?
C80 C81 1.373(13) . ?
C80 C80 1.37(7) 2_656 ?
C81 C82 1.369(13) . ?
C82 C83 1.377(13) . ?
C83 C84 1.377(13) . ?
C84 C85 1.375(13) . ?
C86 C87 1.372(13) . ?
C87 C88 1.363(13) . ?
C88 C89 1.376(13) . ?
C89 C90 1.358(12) . ?
C90 C91 1.375(13) . ?

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
C9 C1 C2 121.4(5) . . ?
C9 C1 N1 118.9(5) . . ?
C2 C1 N1 119.5(5) . . ?
C6 C2 C1 117.9(6) . . ?
C6 C2 C3 121.3(6) . . ?
C1 C2 C3 120.8(5) . . ?
C4 C3 C2 112.6(7) . . ?
C4 C3 C5 109.7(10) . . ?
C2 C3 C5 111.5(8) . . ?
C4 C3 H3 107.6 . . ?
C2 C3 H3 107.6 . . ?
C5 C3 H3 107.6 . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C3 C5 H5A 109.5 . . ?
C3 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C3 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C7 C6 C2 121.8(7) . . ?
C7 C6 H6 119.1 . . ?
C2 C6 H6 119.1 . . ?
C6 C7 C8 119.8(6) . . ?
C6 C7 H7 120.1 . . ?
C8 C7 H7 120.1 . . ?
C7 C8 C9 121.5(6) . . ?
C7 C8 H8 119.3 . . ?
C9 C8 H8 119.3 . . ?
C1 C9 C8 117.6(6) . . ?
C1 C9 C11 121.8(5) . . ?
C8 C9 C11 120.5(6) . . ?
C11 C10 H10A 109.5 . . ?
C11 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C11 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 C12 111.9(5) . . ?
C9 C11 C10 113.0(5) . . ?
C12 C11 C10 109.8(5) . . ?
C9 C11 H11 107.3 . . ?
C12 C11 H11 107.3 . . ?
C10 C11 H11 107.3 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C15 C13 C16 106.0(6) . . ?
C15 C13 C14 109.7(5) . . ?
C16 C13 C14 106.6(5) . . ?
C15 C13 C49 108.2(4) . . ?
C16 C13 C49 118.0(5) . . ?
C14 C13 C49 108.2(5) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 C49 132.2(4) . . ?
C18 C17 H17 113.9 . . ?
C49 C17 H17 113.9 . . ?
N2 C18 C17 121.2(4) . . ?
N2 C18 C19 126.4(4) . . ?
C17 C18 C19 112.5(4) . . ?
C20 C19 C21 109.8(6) . . ?
C20 C19 C22 104.9(5) . . ?
C21 C19 C22 107.2(6) . . ?
C20 C19 C18 107.8(5) . . ?
C21 C19 C18 108.4(5) . . ?
C22 C19 C18 118.4(5) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24 C23 C31 121.3(5) . . ?
C24 C23 N2 119.3(5) . . ?
C31 C23 N2 119.1(5) . . ?
C23 C24 C28 118.4(5) . . ?
C23 C24 C26 122.3(5) . . ?
C28 C24 C26 119.3(5) . . ?
C26 C25 H25A 109.5 . . ?
C26 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C26 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C25 C26 C27 107.9(7) . . ?
C25 C26 C24 113.2(5) . . ?
C27 C26 C24 113.0(6) . . ?
C25 C26 H26 107.5 . . ?
C27 C26 H26 107.5 . . ?
C24 C26 H26 107.5 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C29 C28 C24 121.0(6) . . ?
C29 C28 H28 119.5 . . ?
C24 C28 H28 119.5 . . ?
C28 C29 C30 120.4(6) . . ?
C28 C29 H29 119.8 . . ?
C30 C29 H29 119.8 . . ?
C29 C30 C31 120.6(7) . . ?
C29 C30 H30 119.7 . . ?
C31 C30 H30 119.7 . . ?
C23 C31 C30 118.3(6) . . ?
C23 C31 C33 121.2(5) . . ?
C30 C31 C33 120.4(6) . . ?
C33 C32 H32A 109.5 . . ?
C33 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C33 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C34 C33 C31 111.6(7) . . ?
C34 C33 C32 113.6(9) . . ?
C31 C33 C32 110.3(6) . . ?
C34 C33 H33 107.0 . . ?
C31 C33 H33 107.0 . . ?
C32 C33 H33 107.0 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
O3 C35 C36 107.1(6) . . ?
O3 C35 H35A 110.3 . . ?
C36 C35 H35A 110.3 . . ?
O3 C35 H35B 110.3 . . ?
C36 C35 H35B 110.3 . . ?
H35A C35 H35B 108.5 . . ?
O4 C36 C35 110.0(6) . . ?
O4 C36 H36A 109.7 . . ?
C35 C36 H36A 109.7 . . ?
O4 C36 H36B 109.7 . . ?
C35 C36 H36B 109.7 . . ?
H36A C36 H36B 108.2 . . ?
O4 C37 C38 110.2(7) . . ?
O4 C37 H37A 109.6 . . ?
C38 C37 H37A 109.6 . . ?
O4 C37 H37B 109.6 . . ?
C38 C37 H37B 109.6 . . ?
H37A C37 H37B 108.1 . . ?
O5 C38 C37 109.1(6) . . ?
O5 C38 H38A 109.9 . . ?
C37 C38 H38A 109.9 . . ?
O5 C38 H38B 109.9 . . ?
C37 C38 H38B 109.9 . . ?
H38A C38 H38B 108.3 . . ?
O5 C39 C40 109.3(9) . . ?
O5 C39 H39A 109.8 . . ?
C40 C39 H39A 109.8 . . ?
O5 C39 H39B 109.8 . . ?
C40 C39 H39B 109.8 . . ?
H39A C39 H39B 108.3 . . ?
O6 C40 C39 109.1(8) . . ?
O6 C40 H40A 109.9 . . ?
C39 C40 H40A 109.9 . . ?
O6 C40 H40B 109.9 . . ?
C39 C40 H40B 109.9 . . ?
H40A C40 H40B 108.3 . . ?
C44 C41 O7 110.8(9) . . ?
C44 C41 H41A 109.5 . . ?
O7 C41 H41A 109.5 . . ?
C44 C41 H41B 109.5 . . ?
O7 C41 H41B 109.5 . . ?
H41A C41 H41B 108.1 . . ?
O7 C42 C43 106.9(9) . . ?
O7 C42 H42A 110.3 . . ?
C43 C42 H42A 110.3 . . ?
O7 C42 H42B 110.3 . . ?
C43 C42 H42B 110.3 . . ?
H42A C42 H42B 108.6 . . ?
O8 C43 C42 109.7(10) . . ?
O8 C43 H43A 109.7 . . ?
C42 C43 H43A 109.7 . . ?
O8 C43 H43B 109.7 . . ?
C42 C43 H43B 109.7 . . ?
H43A C43 H43B 108.2 . . ?
C41 C44 O6 108.4(9) . . ?
C41 C44 H44A 110.0 . . ?
O6 C44 H44A 110.0 . . ?
C41 C44 H44B 110.0 . . ?
O6 C44 H44B 110.0 . . ?
H44A C44 H44B 108.4 . . ?
O8 C45 C46 109.0(6) . . ?
O8 C45 H45A 109.9 . . ?
C46 C45 H45A 109.9 . . ?
O8 C45 H45B 109.9 . . ?
C46 C45 H45B 109.9 . . ?
H45A C45 H45B 108.3 . . ?
O3 C46 C45 109.2(5) . . ?
O3 C46 H46A 109.8 . . ?
C45 C46 H46A 109.8 . . ?
O3 C46 H46B 109.8 . . ?
C45 C46 H46B 109.8 . . ?
H46A C46 H46B 108.3 . . ?
N1 C49 C17 121.2(5) . . ?
N1 C49 C13 126.9(4) . . ?
C17 C49 C13 111.9(4) . . ?
C50 C51 C52 112.3(9) . . ?
C51 C52 C53 117.6(9) . . ?
C54 C53 C52 118.8(9) . . ?
C53 C54 C55 118.9(11) . . ?
O1 K1 O2 65.45(14) . . ?
O1 K1 O3 81.41(14) . . ?
O2 K1 O3 88.95(16) . . ?
O1 K1 O5 83.43(16) . . ?
O2 K1 O5 138.84(14) . . ?
O3 K1 O5 113.31(19) . . ?
O1 K1 O8 122.61(17) . . ?
O2 K1 O8 73.16(15) . . ?
O3 K1 O8 59.37(15) . . ?
O5 K1 O8 147.86(15) . . ?
O1 K1 O6 129.18(18) . . ?
O2 K1 O6 123.4(2) . . ?
O3 K1 O6 141.04(14) . . ?
O5 K1 O6 57.8(2) . . ?
O8 K1 O6 106.3(2) . . ?
O1 K1 O7 144.67(16) . . ?
O2 K1 O7 83.4(2) . . ?
O3 K1 O7 115.71(18) . . ?
O5 K1 O7 113.5(2) . . ?
O8 K1 O7 57.35(19) . . ?
O6 K1 O7 55.7(2) . . ?
O1 K1 O4 70.87(12) . . ?
O2 K1 O4 127.94(18) . . ?
O3 K1 O4 57.17(16) . . ?
O5 K1 O4 56.5(2) . . ?
O8 K1 O4 110.85(15) . . ?
O6 K1 O4 105.6(2) . . ?
O7 K1 O4 144.45(16) . . ?
C49 N1 C1 123.9(4) . . ?
C49 N1 Ni1 124.3(4) . . ?
C1 N1 Ni1 111.8(3) . . ?
C18 N2 C23 124.7(4) . . ?
C18 N2 Ni1 123.8(3) . . ?
C23 N2 Ni1 111.5(3) . . ?
N1 Ni1 N2 97.32(17) . . ?
N1 Ni1 S2 158.15(14) . . ?
N2 Ni1 S2 102.93(13) . . ?
N1 Ni1 S1 102.13(13) . . ?
N2 Ni1 S1 160.38(13) . . ?
S2 Ni1 S1 57.45(7) . . ?
S1 O1 K1 130.4(2) . . ?
S2 O2 K1 129.1(3) . . ?
C35 O3 C46 112.7(6) . . ?
C35 O3 K1 124.5(5) . . ?
C46 O3 K1 117.5(4) . . ?
C37 O4 C36 112.5(7) . . ?
C37 O4 K1 98.7(4) . . ?
C36 O4 K1 103.2(4) . . ?
C39 O5 C38 113.7(9) . . ?
C39 O5 K1 121.0(7) . . ?
C38 O5 K1 121.5(6) . . ?
C44 O6 C40 113.8(9) . . ?
C44 O6 K1 116.8(7) . . ?
C40 O6 K1 109.1(6) . . ?
C42 O7 C41 112.5(11) . . ?
C42 O7 K1 118.3(7) . . ?
C41 O7 K1 116.5(7) . . ?
C45 O8 C43 114.7(9) . . ?
C45 O8 K1 102.3(4) . . ?
C43 O8 K1 104.4(4) . . ?
O1 S1 S2 107.4(2) . . ?
O1 S1 Ni1 116.6(2) . . ?
S2 S1 Ni1 61.08(6) . . ?
O2 S2 S1 107.4(2) . . ?
O2 S2 Ni1 118.6(3) . . ?
S1 S2 Ni1 61.47(7) . . ?
C81 C80 C80 151(2) . 2_656 ?
C82 C81 C80 115.2(16) . . ?
C81 C82 C83 114.8(15) . . ?
C82 C83 C84 114.0(15) . . ?
C85 C84 C83 114.2(15) . . ?
C88 C87 C86 116.0(16) . . ?
C87 C88 C89 115.9(16) . . ?
C90 C89 C88 115.4(15) . . ?
C89 C90 C91 115.9(16) . . ?

_refine_diff_density_max         1.252
_refine_diff_density_min         -1.125
_refine_diff_density_rms         0.106

####################################################################### 
# 
# 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_NH_6_63_0m_a
_database_code_depnum_ccdc_archive 'CCDC 1847165'
_audit_update_record             
;
2018-06-04 deposited with the CCDC.
2018-07-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '2(C48 H77 K N2 Ni O8 S), 3(C7 H8)'
_chemical_formula_sum            'C117 H178 K2 N4 Ni2 O16 S2'
_chemical_formula_weight         2156.389

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'
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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 '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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   12.5942(10)
_cell_length_b                   20.265(2)
_cell_length_c                   22.942(2)
_cell_angle_alpha                90
_cell_angle_beta                 92.030(5)
_cell_angle_gamma                90
_cell_volume                     5851.6(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    451
_cell_measurement_theta_min      1.85
_cell_measurement_theta_max      25.0

_exptl_crystal_description       Block
_exptl_crystal_colour            Pale-Brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.219
_exptl_crystal_F_000             2308
_exptl_transmission_factor_min   0.5994
_exptl_transmission_factor_max   0.7454
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_absorpt_coefficient_mu    0.491
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker Kappa Apex II'
_diffrn_measurement_method       'Omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            35435
_diffrn_reflns_av_unetI/netI     0.1131
_diffrn_reflns_av_R_equivalents  0.0980
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         1.341
_diffrn_reflns_theta_max         26.550
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             12142
_reflns_number_gt                7329
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0494P)²+2.1383P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         12142
_refine_ls_number_parameters     649
_refine_ls_number_restraints     36
_refine_ls_R_factor_all          0.1181
_refine_ls_R_factor_gt           0.0582
_refine_ls_wR_factor_ref         0.1413
_refine_ls_wR_factor_gt          0.1176
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_restrained_S_all      1.010
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
C1 C 0.5834(3) 0.59326(19) 0.34351(17) 0.0154(8) Uiso 0.866(3) 1 d D . P A 2
C2 C 0.6200(3) 0.56632(16) 0.17833(14) 0.0166(7) Uani 1 1 d . . . A 2
C3 C 0.5913(3) 0.49997(18) 0.18257(15) 0.0216(8) Uani 1 1 d . . . A 2
C4 C 0.4420(4) 0.4309(3) 0.1385(2) 0.0519(13) Uani 1 1 d . . . A 2
H4A H 0.4536 0.4514 0.1006 0.078 Uiso 1 1 calc R U . A 2
H4B H 0.3664 0.4207 0.1417 0.078 Uiso 1 1 calc R U . A 2
H4C H 0.4835 0.3901 0.1419 0.078 Uiso 1 1 calc R U . A 2
C5 C 0.4767(3) 0.47816(18) 0.18689(16) 0.0271(9) Uani 1 1 d . . . A 2
H5 H 0.4308 0.5183 0.1836 0.033 Uiso 1 1 calc R U . A 2
C6 C 0.4580(4) 0.4461(2) 0.24600(19) 0.0511(13) Uani 1 1 d . . . A 2
H6A H 0.4997 0.4054 0.2496 0.077 Uiso 1 1 calc R U . A 2
H6B H 0.3824 0.4358 0.2490 0.077 Uiso 1 1 calc R U . A 2
H6C H 0.4801 0.4766 0.2773 0.077 Uiso 1 1 calc R U . A 2
C7 C 0.6719(3) 0.45322(18) 0.18418(15) 0.0263(9) Uani 1 1 d . . . A 2
H7 H 0.6538 0.4078 0.1862 0.032 Uiso 1 1 calc R U . A 2
C8 C 0.7769(3) 0.47092(19) 0.18291(16) 0.0290(9) Uani 1 1 d . . . A 2
H8 H 0.8306 0.4380 0.1831 0.035 Uiso 1 1 calc R U . A 2
C9 C 0.8037(3) 0.53657(19) 0.18132(15) 0.0243(8) Uani 1 1 d . . . A 2
H9 H 0.8767 0.5486 0.1815 0.029 Uiso 1 1 calc R U . A 2
C10 C 0.7273(3) 0.58556(17) 0.17942(14) 0.0192(8) Uani 1 1 d . . . A 2
C11 C 0.7584(3) 0.65775(18) 0.17870(16) 0.0245(8) Uani 1 1 d . . . A 2
H11 H 0.6950 0.6836 0.1644 0.029 Uiso 1 1 calc R U . A 2
C12 C 0.8491(3) 0.6717(2) 0.13757(18) 0.0378(10) Uani 1 1 d . . . A 2
H12A H 0.9144 0.6507 0.1529 0.057 Uiso 1 1 calc R U . A 2
H12B H 0.8601 0.7194 0.1347 0.057 Uiso 1 1 calc R U . A 2
H12C H 0.8308 0.6537 0.0988 0.057 Uiso 1 1 calc R U . A 2
C13 C 0.7894(3) 0.6825(2) 0.24016(17) 0.0358(10) Uani 1 1 d . . . A 2
H13A H 0.7308 0.6744 0.2662 0.054 Uiso 1 1 calc R U . A 2
H13B H 0.8043 0.7299 0.2388 0.054 Uiso 1 1 calc R U . A 2
H13C H 0.8529 0.6590 0.2548 0.054 Uiso 1 1 calc R U . A 2
C14 C 0.4970(3) 0.63972(17) 0.12697(15) 0.0190(7) Uani 1 1 d . . . A 2
C15 C 0.5319(3) 0.62206(19) 0.06388(15) 0.0251(9) Uani 1 1 d . . . A 2
C16 C 0.6192(3) 0.5708(2) 0.05540(15) 0.0290(9) Uani 1 1 d . . . A 2
H16A H 0.6309 0.5654 0.0137 0.044 Uiso 1 1 calc R U . A 2
H16B H 0.5975 0.5285 0.0719 0.044 Uiso 1 1 calc R U . A 2
H16C H 0.6851 0.5857 0.0752 0.044 Uiso 1 1 calc R U . A 2
C17 C 0.4336(3) 0.5950(3) 0.03038(19) 0.0594(16) Uani 1 1 d . . . A 2
H17A H 0.4527 0.5829 -0.0093 0.089 Uiso 1 1 calc R U . A 2
H17B H 0.3780 0.6288 0.0285 0.089 Uiso 1 1 calc R U . A 2
H17C H 0.4073 0.5559 0.0505 0.089 Uiso 1 1 calc R U . A 2
C18 C 0.5704(5) 0.6849(2) 0.0344(2) 0.0591(15) Uani 1 1 d . . . A 2
H18A H 0.6335 0.7018 0.0558 0.089 Uiso 1 1 calc R U . A 2
H18B H 0.5141 0.7183 0.0345 0.089 Uiso 1 1 calc R U . A 2
H18C H 0.5884 0.6750 -0.0059 0.089 Uiso 1 1 calc R U . A 2
C19 C 0.4137(3) 0.68543(17) 0.12680(15) 0.0191(8) Uani 1 1 d . . . A 2
H19 H 0.3953 0.7033 0.0895 0.023 Uiso 1 1 calc R U . A 2
C20 C 0.3532(3) 0.70916(16) 0.17184(15) 0.0175(7) Uani 1 1 d . . . A 2
C21 C 0.2545(3) 0.75100(18) 0.14900(16) 0.0239(8) Uani 1 1 d . . . A 2
C22 C 0.1857(3) 0.7052(2) 0.10959(18) 0.0346(10) Uani 1 1 d . . . A 2
H22A H 0.1671 0.6656 0.1314 0.052 Uiso 1 1 calc R U . A 2
H22B H 0.2257 0.6926 0.0754 0.052 Uiso 1 1 calc R U . A 2
H22C H 0.1207 0.7284 0.0968 0.052 Uiso 1 1 calc R U . A 2
C23 C 0.2928(3) 0.8089(2) 0.11153(18) 0.0354(10) Uani 1 1 d . . . A 2
H23A H 0.2315 0.8350 0.0977 0.053 Uiso 1 1 calc R U . A 2
H23B H 0.3302 0.7916 0.0780 0.053 Uiso 1 1 calc R U . A 2
H23C H 0.3411 0.8369 0.1351 0.053 Uiso 1 1 calc R U . A 2
C24 C 0.1806(3) 0.7824(2) 0.19253(17) 0.0335(10) Uani 1 1 d . . . A 2
H24A H 0.2201 0.8151 0.2161 0.050 Uiso 1 1 calc R U . A 2
H24B H 0.1530 0.7481 0.2181 0.050 Uiso 1 1 calc R U . A 2
H24C H 0.1213 0.8040 0.1714 0.050 Uiso 1 1 calc R U . A 2
C25 C 0.3172(3) 0.71793(18) 0.27433(14) 0.0186(8) Uani 1 1 d . . . A 2
C26 C 0.3423(3) 0.78031(19) 0.29840(16) 0.0255(9) Uani 1 1 d . . . A 2
C27 C 0.4245(3) 0.82440(18) 0.27176(17) 0.0268(9) Uani 1 1 d . . . A 2
H27 H 0.4223 0.8155 0.2289 0.032 Uiso 1 1 calc R U . A 2
C28 C 0.4043(4) 0.8985(2) 0.2798(2) 0.0510(13) Uani 1 1 d . . . A 2
H28A H 0.3325 0.9093 0.2650 0.076 Uiso 1 1 calc R U . A 2
H28B H 0.4564 0.9237 0.2581 0.076 Uiso 1 1 calc R U . A 2
H28C H 0.4113 0.9097 0.3213 0.076 Uiso 1 1 calc R U . A 2
C29 C 0.5370(3) 0.8090(2) 0.29471(18) 0.0341(10) Uani 1 1 d . . . A 2
H29A H 0.5420 0.8169 0.3369 0.051 Uiso 1 1 calc R U . A 2
H29B H 0.5876 0.8375 0.2753 0.051 Uiso 1 1 calc R U . A 2
H29C H 0.5536 0.7627 0.2868 0.051 Uiso 1 1 calc R U . A 2
C30 C 0.2868(3) 0.8007(2) 0.34637(17) 0.0357(11) Uani 1 1 d . . . A 2
H30 H 0.3022 0.8425 0.3634 0.043 Uiso 1 1 calc R U . A 2
C31 C 0.2097(3) 0.7616(3) 0.36977(18) 0.0457(13) Uani 1 1 d . . . A 2
H31 H 0.1722 0.7766 0.4024 0.055 Uiso 1 1 calc R U . A 2
C32 C 0.1871(3) 0.7007(2) 0.34601(18) 0.0381(11) Uani 1 1 d . . . A 2
H32 H 0.1341 0.6741 0.3627 0.046 Uiso 1 1 calc R U . A 2
C33 C 0.2403(3) 0.6773(2) 0.29785(16) 0.0276(9) Uani 1 1 d . . . A 2
C34 C 0.2136(3) 0.6100(2) 0.27246(18) 0.0352(10) Uani 1 1 d . . . A 2
H34 H 0.2629 0.6011 0.2401 0.042 Uiso 1 1 calc R U . A 2
C35 C 0.2279(3) 0.5552(2) 0.3174(2) 0.0499(13) Uani 1 1 d . . . A 2
H35A H 0.3008 0.5562 0.3338 0.075 Uiso 1 1 calc R U . A 2
H35B H 0.2142 0.5124 0.2987 0.075 Uiso 1 1 calc R U . A 2
H35C H 0.1779 0.5618 0.3487 0.075 Uiso 1 1 calc R U . A 2
C36 C 0.0993(3) 0.6085(3) 0.2469(2) 0.0560(15) Uani 1 1 d . . . A 2
H36A H 0.0495 0.6156 0.2781 0.084 Uiso 1 1 calc R U . A 2
H36B H 0.0853 0.5655 0.2286 0.084 Uiso 1 1 calc R U . A 2
H36C H 0.0902 0.6434 0.2176 0.084 Uiso 1 1 calc R U . A 2
C37 C 0.7718(3) 0.80754(19) 0.40935(17) 0.0292(9) Uani 1 1 d . . . A 2
H37A H 0.7435 0.7904 0.3715 0.035 Uiso 1 1 calc R U . A 2
H37B H 0.8280 0.8402 0.4015 0.035 Uiso 1 1 calc R U . A 2
C38 C 0.6854(3) 0.83984(18) 0.44109(17) 0.0280(9) Uani 1 1 d . . . A 2
H38A H 0.7131 0.8563 0.4793 0.034 Uiso 1 1 calc R U . A 2
H38B H 0.6570 0.8778 0.4183 0.034 Uiso 1 1 calc R U . A 2
C39 C 0.5116(3) 0.82157(19) 0.47395(17) 0.0281(9) Uani 1 1 d . . . A 2
H39A H 0.4835 0.8574 0.4484 0.034 Uiso 1 1 calc R U . A 2
H39B H 0.5303 0.8406 0.5127 0.034 Uiso 1 1 calc R U . A 2
C40 C 0.4303(3) 0.7693(2) 0.47962(17) 0.0295(9) Uani 1 1 d . . . A 2
H40A H 0.3629 0.7888 0.4924 0.035 Uiso 1 1 calc R U . A 2
H40B H 0.4164 0.7475 0.4415 0.035 Uiso 1 1 calc R U . A 2
C41 C 0.3930(3) 0.6709(2) 0.53027(18) 0.0314(9) Uani 1 1 d . . . A 2
H41A H 0.3743 0.6489 0.4928 0.038 Uiso 1 1 calc R U . A 2
H41B H 0.3274 0.6895 0.5461 0.038 Uiso 1 1 calc R U . A 2
C42 C 0.4412(3) 0.62212(19) 0.57220(17) 0.0304(9) Uani 1 1 d . . . A 2
H42A H 0.4668 0.6448 0.6083 0.036 Uiso 1 1 calc R U . A 2
H42B H 0.3878 0.5887 0.5827 0.036 Uiso 1 1 calc R U . A 2
C43 C 0.5721(3) 0.5378(2) 0.57813(17) 0.0333(10) Uani 1 1 d . . . A 2
H43A H 0.5153 0.5074 0.5900 0.040 Uiso 1 1 calc R U . A 2
H43B H 0.6094 0.5549 0.6137 0.040 Uiso 1 1 calc R U . A 2
C44 C 0.6477(3) 0.50263(19) 0.54120(18) 0.0319(10) Uani 1 1 d . . . A 2
H44A H 0.6724 0.4616 0.5608 0.038 Uiso 1 1 calc R U . A 2
H44B H 0.6125 0.4906 0.5034 0.038 Uiso 1 1 calc R U . A 2
C45 C 0.8074(3) 0.51669(19) 0.49274(18) 0.0302(9) Uani 1 1 d . . . A 2
H45A H 0.7714 0.5091 0.4543 0.036 Uiso 1 1 calc R U . A 2
H45B H 0.8333 0.4737 0.5081 0.036 Uiso 1 1 calc R U . A 2
C46 C 0.8983(3) 0.5628(2) 0.48655(18) 0.0332(10) Uani 1 1 d . . . A 2
H46A H 0.9303 0.5736 0.5254 0.040 Uiso 1 1 calc R U . A 2
H46B H 0.9535 0.5421 0.4629 0.040 Uiso 1 1 calc R U . A 2
C47 C 0.9410(3) 0.66780(19) 0.45080(18) 0.0300(9) Uani 1 1 d . . . A 2
H47A H 1.0016 0.6467 0.4318 0.036 Uiso 1 1 calc R U . A 2
H47B H 0.9666 0.6853 0.4891 0.036 Uiso 1 1 calc R U . A 2
C48 C 0.8985(3) 0.7226(2) 0.41376(17) 0.0318(9) Uani 1 1 d . . . A 2
H48A H 0.9558 0.7545 0.4060 0.038 Uiso 1 1 calc R U . A 2
H48B H 0.8708 0.7050 0.3760 0.038 Uiso 1 1 calc R U . A 2
C49 C 0.8884(4) 0.5343(2) 0.33504(19) 0.0441(11) Uani 1 1 d . . . B 2
H49A H 0.8849 0.5464 0.2937 0.066 Uiso 1 1 calc R U . B 2
H49B H 0.9595 0.5441 0.3516 0.066 Uiso 1 1 calc R U . B 2
H49C H 0.8354 0.5596 0.3559 0.066 Uiso 1 1 calc R U . B 2
C50 C 0.8667(3) 0.4636(2) 0.34103(17) 0.0359(10) Uani 1 1 d . . . B 2
C51 C 0.7695(3) 0.4396(2) 0.32557(17) 0.0343(10) Uani 1 1 d . . . B 2
H51 H 0.7151 0.4690 0.3122 0.041 Uiso 1 1 calc R U . B 2
C52 C 0.7484(4) 0.3722(2) 0.32902(19) 0.0454(12) Uani 1 1 d . . . B 2
H52 H 0.6809 0.3559 0.3160 0.055 Uiso 1 1 calc R U . B 2
C53 C 0.8226(4) 0.3297(2) 0.3507(2) 0.0557(14) Uani 1 1 d . . . B 2
H53 H 0.8071 0.2840 0.3541 0.067 Uiso 1 1 calc R U . B 2
C54 C 0.9238(4) 0.3545(3) 0.3682(2) 0.0554(14) Uani 1 1 d . . . B 2
H54 H 0.9766 0.3256 0.3841 0.066 Uiso 1 1 calc R U . B 2
C55 C 0.9451(4) 0.4192(2) 0.36218(18) 0.0420(11) Uani 1 1 d . . . B 2
H55 H 1.0141 0.4353 0.3724 0.050 Uiso 1 1 calc R U . B 2
C60 C 0.3296(10) 1.0029(6) 0.4384(5) 0.062(3) Uiso 0.5 1 d . . P C 2
C61 C 0.6223(6) 0.9930(5) 0.5480(3) 0.045(3) Uiso 0.5 1 d D . P C 2
C62 C 0.5236(6) 0.9839(4) 0.5736(3) 0.042(2) Uiso 0.5 1 d D . P C 2
C63 C 0.4290(5) 0.9874(4) 0.5382(3) 0.031(2) Uiso 0.5 1 d D . P C 2
C64 C 0.4339(5) 0.9988(4) 0.4789(3) 0.035(2) Uiso 0.5 1 d D . P C 2
C65 C 0.5320(6) 1.0094(5) 0.4532(3) 0.036(2) Uiso 0.5 1 d D . P C 2
C66 C 0.6260(6) 1.0045(5) 0.4877(3) 0.058(3) Uiso 0.5 1 d D . P C 2
C1B C 0.5239(16) 0.6186(9) 0.3570(5) 0.0154(8) Uiso 0.134(3) 1 d D . P A 1
K1 K 0.65120(6) 0.66120(4) 0.47055(4) 0.02409(19) Uani 1 1 d . . . A 2
N1 N 0.5377(2) 0.61585(13) 0.17702(12) 0.0150(6) Uani 1 1 d . . . A 2
N2 N 0.3777(2) 0.69428(14) 0.22726(12) 0.0161(6) Uani 1 1 d . . . A 2
Ni1 Ni 0.49151(3) 0.63857(2) 0.25257(2) 0.01424(11) Uani 1 1 d . . . A 2
O1 O 0.6003(3) 0.58482(17) 0.28937(15) 0.0208(9) Uiso 0.866(3) 1 d D . P A 2
O2 O 0.6360(2) 0.56901(14) 0.38476(12) 0.0233(7) Uiso 0.866(3) 1 d D . P A 2
O3 O 0.81563(19) 0.75451(12) 0.44345(10) 0.0246(6) Uani 1 1 d . . . A 2
O4 O 0.60323(19) 0.79283(12) 0.44944(11) 0.0264(6) Uani 1 1 d . . . A 2
O5 O 0.46839(19) 0.72234(12) 0.52129(11) 0.0252(6) Uani 1 1 d . . . A 2
O6 O 0.5272(2) 0.59141(12) 0.54462(11) 0.0285(6) Uani 1 1 d . . . A 2
O7 O 0.7356(2) 0.54498(12) 0.53171(11) 0.0271(6) Uani 1 1 d . . . A 2
O8 O 0.86017(19) 0.62105(12) 0.45885(11) 0.0258(6) Uani 1 1 d . . . A 2
O1B O 0.4694(12) 0.6654(7) 0.3324(7) 0.0208(9) Uiso 0.134(3) 1 d D . P A 1
O2B O 0.5287(13) 0.6090(8) 0.4102(5) 0.0233(7) Uiso 0.134(3) 1 d D . P A 1
S1 S 0.47327(8) 0.64583(6) 0.34887(5) 0.0218(3) Uiso 0.866(3) 1 d D . P A 2
S1B S 0.5918(7) 0.5777(4) 0.3028(4) 0.0218(3) Uiso 0.134(3) 1 d D . P A 1


_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
C1 O2 1.238(4) . ?
C1 O1 1.279(5) . ?
C1 S1 1.756(4) . ?
C2 C3 1.397(5) . ?
C2 C10 1.406(5) . ?
C2 N1 1.442(4) . ?
C3 C7 1.387(5) . ?
C3 C5 1.516(5) . ?
C4 C5 1.519(5) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 C6 1.529(6) . ?
C5 H5 1.0000 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 C8 1.372(5) . ?
C7 H7 0.9500 . ?
C8 C9 1.373(5) . ?
C8 H8 0.9500 . ?
C9 C10 1.382(5) . ?
C9 H9 0.9500 . ?
C10 C11 1.514(5) . ?
C11 C12 1.534(5) . ?
C11 C13 1.534(5) . ?
C11 H11 1.0000 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 N1 1.332(4) . ?
C14 C19 1.400(5) . ?
C14 C15 1.569(5) . ?
C15 C18 1.529(6) . ?
C15 C16 1.530(5) . ?
C15 C17 1.535(6) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C20 1.391(5) . ?
C19 H19 0.9500 . ?
C20 N2 1.332(4) . ?
C20 C21 1.579(5) . ?
C21 C24 1.527(5) . ?
C21 C22 1.540(5) . ?
C21 C23 1.542(5) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C33 1.395(5) . ?
C25 C26 1.411(5) . ?
C25 N2 1.426(4) . ?
C26 C30 1.388(5) . ?
C26 C27 1.513(5) . ?
C27 C29 1.526(5) . ?
C27 C28 1.534(5) . ?
C27 H27 1.0000 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 C31 1.377(7) . ?
C30 H30 0.9500 . ?
C31 C32 1.374(6) . ?
C31 H31 0.9500 . ?
C32 C33 1.395(5) . ?
C32 H32 0.9500 . ?
C33 C34 1.516(6) . ?
C34 C35 1.521(6) . ?
C34 C36 1.535(5) . ?
C34 H34 1.0000 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 O3 1.429(4) . ?
C37 C38 1.483(5) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 O4 1.424(4) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 O4 1.426(4) . ?
C39 C40 1.483(5) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 O5 1.420(4) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 O5 1.430(4) . ?
C41 C42 1.493(6) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 O6 1.417(4) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 O6 1.435(5) . ?
C43 C44 1.480(6) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 O7 1.423(4) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 O7 1.416(5) . ?
C45 C46 1.488(6) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 O8 1.416(4) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 O8 1.407(4) . ?
C47 C48 1.486(5) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 O3 1.423(4) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 C50 1.466(6) . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 C51 1.352(6) . ?
C50 C55 1.408(6) . ?
C51 C52 1.396(6) . ?
C51 H51 0.9500 . ?
C52 C53 1.353(7) . ?
C52 H52 0.9500 . ?
C53 C54 1.415(7) . ?
C53 H53 0.9500 . ?
C54 C55 1.346(7) . ?
C54 H54 0.9500 . ?
C55 H55 0.9500 . ?
C60 C61 0.677(12) 3_676 ?
C60 C64 1.584(13) . ?
C60 C66 1.773(15) 3_676 ?
C60 C62 1.898(14) 3_676 ?
C61 C60 0.677(12) 3_676 ?
C61 C64 0.937(8) 3_676 ?
C61 C66 1.406(7) . ?
C61 C62 1.406(7) . ?
C61 C65 1.943(10) 3_676 ?
C62 C65 0.926(8) 3_676 ?
C62 C64 1.381(10) 3_676 ?
C62 C63 1.420(7) . ?
C62 C60 1.898(15) 3_676 ?
C63 C65 0.526(8) 3_676 ?
C63 C66 0.911(8) 3_676 ?
C63 C64 1.384(6) . ?
C63 C64 1.806(10) 3_676 ?
C64 C61 0.937(8) 3_676 ?
C64 C66 1.097(10) 3_676 ?
C64 C62 1.381(10) 3_676 ?
C64 C65 1.405(6) . ?
C64 C65 1.610(11) 3_676 ?
C64 C63 1.806(10) 3_676 ?
C64 C64 1.897(13) 3_676 ?
C65 C63 0.526(8) 3_676 ?
C65 C62 0.926(8) 3_676 ?
C65 C66 1.403(7) . ?
C65 C64 1.610(11) 3_676 ?
C65 C61 1.943(10) 3_676 ?
C66 C63 0.911(8) 3_676 ?
C66 C64 1.097(10) 3_676 ?
C66 C60 1.773(15) 3_676 ?
C1B O2B 1.236(9) . ?
C1B O1B 1.290(10) . ?
C1B S1B 1.743(9) . ?
K1 O2 2.715(3) . ?
K1 O6 2.741(3) . ?
K1 O4 2.774(3) . ?
K1 O8 2.777(3) . ?
K1 O3 2.888(3) . ?
K1 O5 2.895(3) . ?
K1 O7 2.922(3) . ?
K1 S1 3.5310(14) . ?
N1 Ni1 1.904(3) . ?
N2 Ni1 1.899(3) . ?
Ni1 O1 1.922(3) . ?
Ni1 S1 2.2343(12) . ?

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
O2 C1 O1 125.9(4) . . ?
O2 C1 S1 126.2(3) . . ?
O1 C1 S1 108.0(3) . . ?
C3 C2 C10 121.1(3) . . ?
C3 C2 N1 119.0(3) . . ?
C10 C2 N1 119.8(3) . . ?
C7 C3 C2 118.0(3) . . ?
C7 C3 C5 119.7(3) . . ?
C2 C3 C5 122.3(3) . . ?
C5 C4 H4A 109.5 . . ?
C5 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C5 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C3 C5 C4 112.7(3) . . ?
C3 C5 C6 111.0(3) . . ?
C4 C5 C6 109.3(3) . . ?
C3 C5 H5 107.9 . . ?
C4 C5 H5 107.9 . . ?
C6 C5 H5 107.9 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C8 C7 C3 121.7(4) . . ?
C8 C7 H7 119.2 . . ?
C3 C7 H7 119.2 . . ?
C7 C8 C9 119.5(3) . . ?
C7 C8 H8 120.3 . . ?
C9 C8 H8 120.3 . . ?
C8 C9 C10 121.7(3) . . ?
C8 C9 H9 119.2 . . ?
C10 C9 H9 119.2 . . ?
C9 C10 C2 118.0(3) . . ?
C9 C10 C11 120.9(3) . . ?
C2 C10 C11 121.1(3) . . ?
C10 C11 C12 112.5(3) . . ?
C10 C11 C13 111.3(3) . . ?
C12 C11 C13 109.6(3) . . ?
C10 C11 H11 107.8 . . ?
C12 C11 H11 107.8 . . ?
C13 C11 H11 107.8 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N1 C14 C19 120.6(3) . . ?
N1 C14 C15 126.9(3) . . ?
C19 C14 C15 112.5(3) . . ?
C18 C15 C16 105.6(3) . . ?
C18 C15 C17 109.9(4) . . ?
C16 C15 C17 105.3(3) . . ?
C18 C15 C14 108.7(3) . . ?
C16 C15 C14 119.9(3) . . ?
C17 C15 C14 107.3(3) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C19 C14 131.1(3) . . ?
C20 C19 H19 114.5 . . ?
C14 C19 H19 114.5 . . ?
N2 C20 C19 121.0(3) . . ?
N2 C20 C21 126.3(3) . . ?
C19 C20 C21 112.6(3) . . ?
C24 C21 C22 107.0(3) . . ?
C24 C21 C23 104.9(3) . . ?
C22 C21 C23 108.1(3) . . ?
C24 C21 C20 119.8(3) . . ?
C22 C21 C20 106.9(3) . . ?
C23 C21 C20 109.6(3) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C33 C25 C26 121.8(3) . . ?
C33 C25 N2 119.4(3) . . ?
C26 C25 N2 118.6(3) . . ?
C30 C26 C25 117.7(4) . . ?
C30 C26 C27 121.1(4) . . ?
C25 C26 C27 121.2(3) . . ?
C26 C27 C29 112.3(3) . . ?
C26 C27 C28 114.3(4) . . ?
C29 C27 C28 108.3(3) . . ?
C26 C27 H27 107.2 . . ?
C29 C27 H27 107.2 . . ?
C28 C27 H27 107.2 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C31 C30 C26 121.3(4) . . ?
C31 C30 H30 119.3 . . ?
C26 C30 H30 119.3 . . ?
C32 C31 C30 120.1(4) . . ?
C32 C31 H31 120.0 . . ?
C30 C31 H31 120.0 . . ?
C31 C32 C33 121.4(4) . . ?
C31 C32 H32 119.3 . . ?
C33 C32 H32 119.3 . . ?
C25 C33 C32 117.7(4) . . ?
C25 C33 C34 122.0(3) . . ?
C32 C33 C34 120.3(4) . . ?
C33 C34 C35 112.1(3) . . ?
C33 C34 C36 110.9(4) . . ?
C35 C34 C36 109.4(3) . . ?
C33 C34 H34 108.1 . . ?
C35 C34 H34 108.1 . . ?
C36 C34 H34 108.1 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
O3 C37 C38 109.8(3) . . ?
O3 C37 H37A 109.7 . . ?
C38 C37 H37A 109.7 . . ?
O3 C37 H37B 109.7 . . ?
C38 C37 H37B 109.7 . . ?
H37A C37 H37B 108.2 . . ?
O4 C38 C37 108.7(3) . . ?
O4 C38 H38A 110.0 . . ?
C37 C38 H38A 110.0 . . ?
O4 C38 H38B 110.0 . . ?
C37 C38 H38B 110.0 . . ?
H38A C38 H38B 108.3 . . ?
O4 C39 C40 108.3(3) . . ?
O4 C39 H39A 110.0 . . ?
C40 C39 H39A 110.0 . . ?
O4 C39 H39B 110.0 . . ?
C40 C39 H39B 110.0 . . ?
H39A C39 H39B 108.4 . . ?
O5 C40 C39 108.6(3) . . ?
O5 C40 H40A 110.0 . . ?
C39 C40 H40A 110.0 . . ?
O5 C40 H40B 110.0 . . ?
C39 C40 H40B 110.0 . . ?
H40A C40 H40B 108.3 . . ?
O5 C41 C42 108.6(3) . . ?
O5 C41 H41A 110.0 . . ?
C42 C41 H41A 110.0 . . ?
O5 C41 H41B 110.0 . . ?
C42 C41 H41B 110.0 . . ?
H41A C41 H41B 108.4 . . ?
O6 C42 C41 107.6(3) . . ?
O6 C42 H42A 110.2 . . ?
C41 C42 H42A 110.2 . . ?
O6 C42 H42B 110.2 . . ?
C41 C42 H42B 110.2 . . ?
H42A C42 H42B 108.5 . . ?
O6 C43 C44 107.9(3) . . ?
O6 C43 H43A 110.1 . . ?
C44 C43 H43A 110.1 . . ?
O6 C43 H43B 110.1 . . ?
C44 C43 H43B 110.1 . . ?
H43A C43 H43B 108.4 . . ?
O7 C44 C43 108.5(3) . . ?
O7 C44 H44A 110.0 . . ?
C43 C44 H44A 110.0 . . ?
O7 C44 H44B 110.0 . . ?
C43 C44 H44B 110.0 . . ?
H44A C44 H44B 108.4 . . ?
O7 C45 C46 108.5(3) . . ?
O7 C45 H45A 110.0 . . ?
C46 C45 H45A 110.0 . . ?
O7 C45 H45B 110.0 . . ?
C46 C45 H45B 110.0 . . ?
H45A C45 H45B 108.4 . . ?
O8 C46 C45 108.5(3) . . ?
O8 C46 H46A 110.0 . . ?
C45 C46 H46A 110.0 . . ?
O8 C46 H46B 110.0 . . ?
C45 C46 H46B 110.0 . . ?
H46A C46 H46B 108.4 . . ?
O8 C47 C48 109.3(3) . . ?
O8 C47 H47A 109.8 . . ?
C48 C47 H47A 109.8 . . ?
O8 C47 H47B 109.8 . . ?
C48 C47 H47B 109.8 . . ?
H47A C47 H47B 108.3 . . ?
O3 C48 C47 108.8(3) . . ?
O3 C48 H48A 109.9 . . ?
C47 C48 H48A 109.9 . . ?
O3 C48 H48B 109.9 . . ?
C47 C48 H48B 109.9 . . ?
H48A C48 H48B 108.3 . . ?
C50 C49 H49A 109.5 . . ?
C50 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C50 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C51 C50 C55 118.6(4) . . ?
C51 C50 C49 119.8(4) . . ?
C55 C50 C49 121.7(4) . . ?
C50 C51 C52 120.6(4) . . ?
C50 C51 H51 119.7 . . ?
C52 C51 H51 119.7 . . ?
C53 C52 C51 120.9(5) . . ?
C53 C52 H52 119.5 . . ?
C51 C52 H52 119.5 . . ?
C52 C53 C54 118.7(5) . . ?
C52 C53 H53 120.6 . . ?
C54 C53 H53 120.6 . . ?
C55 C54 C53 119.9(4) . . ?
C55 C54 H54 120.0 . . ?
C53 C54 H54 120.0 . . ?
C54 C55 C50 121.1(4) . . ?
C54 C55 H55 119.4 . . ?
C50 C55 H55 119.4 . . ?
C61 C60 C64 13.0(11) 3_676 . ?
C61 C60 C66 47.3(12) 3_676 3_676 ?
C64 C60 C66 37.6(4) . 3_676 ?
C61 C60 C62 35.8(11) 3_676 3_676 ?
C64 C60 C62 45.7(5) . 3_676 ?
C66 C60 C62 82.8(5) 3_676 3_676 ?
C60 C61 C64 157.6(19) 3_676 3_676 ?
C60 C61 C66 111.9(15) 3_676 . ?
C64 C61 C66 51.2(6) 3_676 . ?
C60 C61 C62 127.8(15) 3_676 . ?
C64 C61 C62 68.9(6) 3_676 . ?
C66 C61 C62 119.6(5) . . ?
C60 C61 C65 152.6(16) 3_676 3_676 ?
C64 C61 C65 42.6(5) 3_676 3_676 ?
C66 C61 C65 93.4(4) . 3_676 ?
C62 C61 C65 26.4(3) . 3_676 ?
C65 C62 C64 72.0(7) 3_676 3_676 ?
C65 C62 C61 111.2(7) 3_676 . ?
C64 C62 C61 39.3(3) 3_676 . ?
C65 C62 C63 9.1(7) 3_676 . ?
C64 C62 C63 80.3(4) 3_676 . ?
C61 C62 C63 119.3(5) . . ?
C65 C62 C60 126.9(8) 3_676 3_676 ?
C64 C62 C60 55.1(5) 3_676 3_676 ?
C61 C62 C60 16.4(5) . 3_676 ?
C63 C62 C60 135.4(6) . 3_676 ?
C65 C63 C66 154(2) 3_676 3_676 ?
C65 C63 C64 105.9(13) 3_676 . ?
C66 C63 C64 52.3(7) 3_676 . ?
C65 C63 C62 16.2(12) 3_676 . ?
C66 C63 C62 170.0(10) 3_676 . ?
C64 C63 C62 120.4(5) . . ?
C65 C63 C64 34.6(11) 3_676 3_676 ?
C66 C63 C64 122.7(9) 3_676 3_676 ?
C64 C63 C64 71.6(4) . 3_676 ?
C62 C63 C64 48.9(3) . 3_676 ?
C61 C64 C66 87.1(7) 3_676 3_676 ?
C61 C64 C62 71.8(6) 3_676 3_676 ?
C66 C64 C62 157.4(8) 3_676 3_676 ?
C61 C64 C63 128.2(7) 3_676 . ?
C66 C64 C63 41.1(4) 3_676 . ?
C62 C64 C63 158.8(6) 3_676 . ?
C61 C64 C65 110.6(7) 3_676 . ?
C66 C64 C65 160.0(7) 3_676 . ?
C62 C64 C65 38.8(3) 3_676 . ?
C63 C64 C65 120.6(4) . . ?
C61 C64 C60 9.4(8) 3_676 . ?
C66 C64 C60 80.6(8) 3_676 . ?
C62 C64 C60 79.3(7) 3_676 . ?
C63 C64 C60 121.4(7) . . ?
C65 C64 C60 118.0(7) . . ?
C61 C64 C65 145.5(9) 3_676 3_676 ?
C66 C64 C65 58.9(5) 3_676 3_676 ?
C62 C64 C65 140.6(6) 3_676 3_676 ?
C63 C64 C65 18.3(4) . 3_676 ?
C65 C64 C65 102.4(5) . 3_676 ?
C60 C64 C65 139.5(8) . 3_676 ?
C61 C64 C63 122.3(8) 3_676 3_676 ?
C66 C64 C63 148.0(7) 3_676 3_676 ?
C62 C64 C63 50.8(4) 3_676 3_676 ?
C63 C64 C63 108.4(4) . 3_676 ?
C65 C64 C63 12.3(4) . 3_676 ?
C60 C64 C63 130.1(7) . 3_676 ?
C65 C64 C63 90.1(4) 3_676 3_676 ?
C61 C64 C64 163.8(11) 3_676 3_676 ?
C66 C64 C64 104.9(6) 3_676 3_676 ?
C62 C64 C64 94.5(5) 3_676 3_676 ?
C63 C64 C64 64.6(4) . 3_676 ?
C65 C64 C64 56.0(4) . 3_676 ?
C60 C64 C64 173.1(8) . 3_676 ?
C65 C64 C64 46.3(3) 3_676 3_676 ?
C63 C64 C64 43.8(2) 3_676 3_676 ?
C63 C65 C62 154.7(19) 3_676 3_676 ?
C63 C65 C66 16.5(13) 3_676 . ?
C62 C65 C66 171.1(8) 3_676 . ?
C63 C65 C64 133.2(14) 3_676 . ?
C62 C65 C64 69.2(7) 3_676 . ?
C66 C65 C64 119.3(5) . . ?
C63 C65 C64 55.8(11) 3_676 3_676 ?
C62 C65 C64 145.9(9) 3_676 3_676 ?
C66 C65 C64 42.0(4) . 3_676 ?
C64 C65 C64 77.6(5) . 3_676 ?
C63 C65 C61 158.0(17) 3_676 3_676 ?
C62 C65 C61 42.4(5) 3_676 3_676 ?
C66 C65 C61 146.0(5) . 3_676 ?
C64 C65 C61 26.8(3) . 3_676 ?
C64 C65 C61 104.1(6) 3_676 3_676 ?
C63 C66 C64 86.6(7) 3_676 3_676 ?
C63 C66 C65 9.5(7) 3_676 . ?
C64 C66 C65 79.1(5) 3_676 . ?
C63 C66 C61 128.4(7) 3_676 . ?
C64 C66 C61 41.7(4) 3_676 . ?
C65 C66 C61 120.7(5) . . ?
C63 C66 C60 147.7(9) 3_676 3_676 ?
C64 C66 C60 61.8(7) 3_676 3_676 ?
C65 C66 C60 140.9(6) . 3_676 ?
C61 C66 C60 20.7(5) . 3_676 ?
O2B C1B O1B 123.7(10) . . ?
O2B C1B S1B 128.4(9) . . ?
O1B C1B S1B 107.8(7) . . ?
O2 K1 O6 93.86(8) . . ?
O2 K1 O4 121.72(8) . . ?
O6 K1 O4 118.62(8) . . ?
O2 K1 O8 76.77(8) . . ?
O6 K1 O8 118.13(8) . . ?
O4 K1 O8 117.79(8) . . ?
O2 K1 O3 109.09(8) . . ?
O6 K1 O3 154.13(8) . . ?
O4 K1 O3 59.08(7) . . ?
O8 K1 O3 58.79(7) . . ?
O2 K1 O5 123.31(8) . . ?
O6 K1 O5 59.53(8) . . ?
O4 K1 O5 59.15(7) . . ?
O8 K1 O5 159.11(7) . . ?
O3 K1 O5 113.13(7) . . ?
O2 K1 O7 78.97(8) . . ?
O6 K1 O7 59.47(8) . . ?
O4 K1 O7 158.77(8) . . ?
O8 K1 O7 58.70(7) . . ?
O3 K1 O7 112.32(7) . . ?
O5 K1 O7 115.64(8) . . ?
O2 K1 S1 48.69(6) . . ?
O6 K1 S1 94.88(6) . . ?
O4 K1 S1 79.55(6) . . ?
O8 K1 S1 118.35(6) . . ?
O3 K1 S1 109.11(5) . . ?
O5 K1 S1 82.19(5) . . ?
O7 K1 S1 121.22(6) . . ?
C14 N1 C2 121.7(3) . . ?
C14 N1 Ni1 125.2(2) . . ?
C2 N1 Ni1 113.1(2) . . ?
C20 N2 C25 122.3(3) . . ?
C20 N2 Ni1 125.0(2) . . ?
C25 N2 Ni1 112.7(2) . . ?
N2 Ni1 N1 96.73(11) . . ?
N2 Ni1 O1 171.74(13) . . ?
N1 Ni1 O1 91.53(13) . . ?
N2 Ni1 S1 99.22(9) . . ?
N1 Ni1 S1 164.03(9) . . ?
O1 Ni1 S1 72.51(10) . . ?
C1 O1 Ni1 102.1(3) . . ?
C1 O2 K1 107.6(2) . . ?
C48 O3 C37 110.9(3) . . ?
C48 O3 K1 110.4(2) . . ?
C37 O3 K1 110.15(19) . . ?
C38 O4 C39 112.4(3) . . ?
C38 O4 K1 120.8(2) . . ?
C39 O4 K1 119.9(2) . . ?
C40 O5 C41 112.0(3) . . ?
C40 O5 K1 105.7(2) . . ?
C41 O5 K1 106.7(2) . . ?
C42 O6 C43 112.7(3) . . ?
C42 O6 K1 120.8(2) . . ?
C43 O6 K1 120.0(2) . . ?
C45 O7 C44 111.7(3) . . ?
C45 O7 K1 104.6(2) . . ?
C44 O7 K1 106.7(2) . . ?
C47 O8 C46 112.6(3) . . ?
C47 O8 K1 120.5(2) . . ?
C46 O8 K1 120.5(2) . . ?
C1 S1 Ni1 77.39(13) . . ?
C1 S1 K1 68.19(13) . . ?
Ni1 S1 K1 134.67(4) . . ?

_refine_diff_density_max         0.878
_refine_diff_density_min         -0.754
_refine_diff_density_rms         0.081

