# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_g2330
_database_code_depnum_ccdc_archive 'CCDC 2079672'
loop_
_audit_author_name
_audit_author_address
'Jan Oldengott'
;Bielefeld University
Germany
;
_audit_update_record             
;
2021-04-23 deposited with the CCDC.	2022-01-24 downloaded from the CCDC.
;
_audit_creation_date             2020-11-02
_audit_creation_method           
;
Olex2 1.3-alpha
(compiled 2020.04.02 svn.r1fbe7b6f for OlexSys, GUI svn.r6076)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C43 H53 N6 Ni2 O8 P, 2(Cl O4), 0.75(C4 H10 O)'
_chemical_formula_sum            'C46 H60.50 Cl2 N6 Ni2 O16.75 P'
_chemical_formula_weight         1184.79
_chemical_absolute_configuration ad
_chemical_melting_point          ?
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'
Cl Cl 0.1484 0.1585 '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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_H-M_alt        'C 1 c 1'
_space_group_name_Hall           'C -2yc'
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'

_cell_length_a                   15.0590(16)
_cell_length_b                   15.3717(16)
_cell_length_c                   22.448(2)
_cell_angle_alpha                90
_cell_angle_beta                 93.002(5)
_cell_angle_gamma                90
_cell_volume                     5189.3(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9862
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.688
_cell_measurement_theta_min      2.709
_shelx_estimated_absorpt_T_max   0.896
_shelx_estimated_absorpt_T_min   0.695
_exptl_absorpt_coefficient_mu    0.935
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_correction_T_min  0.6733
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.0776 before and 0.0555 after correction.
The Ratio of minimum to maximum transmission is 0.9025.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.517
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2470
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0266
_diffrn_reflns_av_unetI/netI     0.0397
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            55058
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.920
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.150
_diffrn_reflns_theta_min         3.214
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'Bruker APEX II area detector'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.852
_reflns_Friedel_fraction_full    0.970
_reflns_Friedel_fraction_max     0.848
_reflns_number_gt                12535
_reflns_number_total             14130
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.27A (Bruker, 2012)'
_computing_data_collection       'APEX2 v2012.12-0 (Bruker AXS, 2012)'
_computing_data_reduction        'SAINT v8.27A (Bruker, 2012)'
_computing_molecular_graphics    'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS (Sheldrick, 2008)'
_refine_diff_density_max         0.780
_refine_diff_density_min         -0.420
_refine_diff_density_rms         0.070
_refine_ls_abs_structure_details 
;
 Flack x determined using 5171 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.012(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     726
_refine_ls_number_reflns         14130
_refine_ls_number_restraints     59
_refine_ls_R_factor_all          0.0426
_refine_ls_R_factor_gt           0.0351
_refine_ls_restrained_S_all      1.030
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0593P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0888
_refine_ls_wR_factor_ref         0.0921
_refine_special_details          
;
The authors had expected H1 to be found and refined closer to O1 or O3 or 
disordered over the two corresponding positions. Inspection of Fourier
maps, however, showed also only one broad maximum approximately
at the position of H1. Therefore the authors decided not to apply
restraints or constraints and leave H1 in the independently refined
position. 

;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 O66-H66
 0.87 with sigma of 0.02
 O65-H65A = O65-H65B
 0.88 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(O1S) \\sim Ueq, Uanis(C3S) \\sim Ueq, Uanis(C4S) \\sim Ueq, Uanis(C2S)
\\sim Ueq, Uanis(C1S) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.02
Uanis(O21) \\sim Ueq, Uanis(O21B) \\sim Ueq, Uanis(O23B) \\sim Ueq, Uanis(O24B)
\\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
4. Others
 Fixed Sof: O21(0.7) O21B(0.3) O23(0.7) O23B(0.3) O24(0.7) O24B(0.3) O1S(0.75)
 C1S(0.75) H1SA(0.75) H1SB(0.75) H1SC(0.75) C2S(0.75) H2SA(0.75) H2SB(0.75)
 C3S(0.75) H3SA(0.75) H3SB(0.75) C4S(0.75) H4SA(0.75) H4SB(0.75) H4SC(0.75)
5.a Secondary CH2 refined with riding coordinates:
 C11(H11A,H11B), C12(H12A,H12B), C22(H22A,H22B), C31(H31A,H31B), C32(H32A,
 H32B), C42(H42A,H42B), C2S(H2SA,H2SB), C3S(H3SA,H3SB)
5.b Me refined with riding coordinates:
 C1S(H1SA,H1SB,H1SC), C4S(H4SA,H4SB,H4SC)
5.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C9(H9), C10(H10), C14(H14), C15(H15), C16(H16), C24(H24),
 C25(H25), C26(H26), C34(H34), C35(H35), C36(H36), C44(H44), C45(H45), C46(H46)
5.d Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C), C28(H28A,H28B,H28C), C38(H38A,H38B,H38C), C48(H48A,H48B,
 H48C), C66(H66A,H66B,H66C), C101(H10A,H10B,H10C), C107(H10D,H10E,H10F)
;
# start Validation Reply Form
_vrf_PLAT987_g2330               
;
PROBLEM: The Flack x is >> 0 -  Do a BASF/TWIN Refinement     Please Check
RESPONSE: We performed a refinement as an inversion twin 
but this resulted in a not significant BASF [0.010(9)] and 
did not improove the model.
;
# end Validation Reply Form
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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 -0.10725(2) 0.40099(2) 0.57569(2) 0.01858(9) Uani 1 1 d . . . . .
Ni2 Ni 0.10458(3) 0.25466(3) 0.42857(2) 0.02228(9) Uani 1 1 d . . . . .
P1 P 0.11000(5) 0.36735(6) 0.55822(4) 0.02403(17) Uani 1 1 d . . . . .
O1 O -0.09921(14) 0.28950(13) 0.52487(10) 0.0201(4) Uani 1 1 d . . . . .
H1 H -0.060(4) 0.297(4) 0.482(3) 0.063(15) Uiso 1 1 d . . . . .
O3 O -0.02275(14) 0.29482(14) 0.43417(10) 0.0216(4) Uani 1 1 d . . . . .
O61 O 0.02390(15) 0.41529(15) 0.55811(11) 0.0248(5) Uani 1 1 d . . . . .
O62 O 0.12526(16) 0.30105(16) 0.51198(11) 0.0300(5) Uani 1 1 d . . . . .
O63 O 0.11798(18) 0.32282(19) 0.62277(12) 0.0381(6) Uani 1 1 d . . . . .
O64 O 0.19238(18) 0.4301(2) 0.55649(13) 0.0390(6) Uani 1 1 d . . . . .
O65 O -0.05989(18) 0.33188(16) 0.65362(11) 0.0288(5) Uani 1 1 d D . . . .
O66 O 0.13372(17) 0.38505(17) 0.39956(14) 0.0371(6) Uani 1 1 d D . . . .
N1 N -0.23681(18) 0.36707(18) 0.59428(12) 0.0224(5) Uani 1 1 d . . . . .
N2 N -0.13604(18) 0.50310(17) 0.63509(12) 0.0230(5) Uani 1 1 d . . . . .
N3 N -0.17093(18) 0.45657(16) 0.49662(12) 0.0219(5) Uani 1 1 d . . . . .
N4 N 0.07986(19) 0.2182(2) 0.33970(13) 0.0275(6) Uani 1 1 d . . . . .
N5 N 0.23531(19) 0.2268(2) 0.40494(15) 0.0292(6) Uani 1 1 d . . . . .
N6 N 0.05778(18) 0.12431(18) 0.44434(13) 0.0255(6) Uani 1 1 d . . . . .
C1 C -0.1725(2) 0.25455(19) 0.49627(15) 0.0210(6) Uani 1 1 d . . . . .
C2 C -0.2498(2) 0.2423(2) 0.52502(15) 0.0235(6) Uani 1 1 d . . . . .
C3 C -0.3244(2) 0.2054(2) 0.49310(16) 0.0278(7) Uani 1 1 d . . . . .
H3 H -0.378167 0.197275 0.512727 0.033 Uiso 1 1 calc R U . . .
C4 C -0.3205(2) 0.1813(2) 0.43453(16) 0.0288(7) Uani 1 1 d . . . . .
H4 H -0.370799 0.155010 0.414550 0.035 Uiso 1 1 calc R U . . .
C5 C -0.2421(2) 0.1951(2) 0.40341(14) 0.0227(6) Uani 1 1 d . . . . .
C6 C -0.1681(2) 0.23329(19) 0.43471(14) 0.0198(6) Uani 1 1 d . . . . .
C7 C -0.0902(2) 0.25351(19) 0.40362(15) 0.0213(6) Uani 1 1 d . . . . .
C8 C -0.0845(2) 0.2321(2) 0.34448(15) 0.0241(6) Uani 1 1 d . . . . .
C9 C -0.1579(2) 0.1903(2) 0.31438(15) 0.0263(7) Uani 1 1 d . . . . .
H9 H -0.153817 0.173691 0.273855 0.032 Uiso 1 1 calc R U . . .
C10 C -0.2345(2) 0.1733(2) 0.34245(15) 0.0265(7) Uani 1 1 d . . . . .
H10 H -0.283218 0.146640 0.320898 0.032 Uiso 1 1 calc R U . . .
C11 C -0.2539(2) 0.2719(2) 0.58860(15) 0.0256(7) Uani 1 1 d . . . . .
H11A H -0.313394 0.258541 0.603064 0.031 Uiso 1 1 calc R U . . .
H11B H -0.209164 0.239781 0.613854 0.031 Uiso 1 1 calc R U . . .
C12 C -0.2480(2) 0.3946(2) 0.65612(15) 0.0261(7) Uani 1 1 d . . . . .
H12A H -0.219654 0.351573 0.683860 0.031 Uiso 1 1 calc R U . . .
H12B H -0.312112 0.397176 0.663691 0.031 Uiso 1 1 calc R U . . .
C13 C -0.2067(2) 0.4826(2) 0.66740(14) 0.0242(6) Uani 1 1 d . . . . .
C14 C -0.2382(3) 0.5371(2) 0.71042(15) 0.0304(7) Uani 1 1 d . . . . .
H14 H -0.288244 0.521148 0.732063 0.036 Uiso 1 1 calc R U . . .
C15 C -0.1952(3) 0.6153(2) 0.72121(16) 0.0337(8) Uani 1 1 d . . . . .
H15 H -0.214697 0.653679 0.751017 0.040 Uiso 1 1 calc R U . . .
C16 C -0.1244(3) 0.6369(2) 0.68863(16) 0.0312(7) Uani 1 1 d . . . . .
H16 H -0.095217 0.691152 0.695314 0.037 Uiso 1 1 calc R U . . .
C17 C -0.0945(2) 0.5801(2) 0.64563(15) 0.0255(6) Uani 1 1 d . . . . .
C18 C -0.0160(3) 0.6029(2) 0.61102(17) 0.0306(7) Uani 1 1 d . . . . .
H18A H -0.031637 0.650776 0.583599 0.046 Uiso 1 1 calc R U . . .
H18B H 0.001954 0.552114 0.588180 0.046 Uiso 1 1 calc R U . . .
H18C H 0.033279 0.620871 0.638526 0.046 Uiso 1 1 calc R U . . .
C22 C -0.2980(2) 0.4172(2) 0.55286(15) 0.0246(6) Uani 1 1 d . . . . .
H22A H -0.312391 0.473497 0.571524 0.030 Uiso 1 1 calc R U . . .
H22B H -0.354127 0.384409 0.545871 0.030 Uiso 1 1 calc R U . . .
C23 C -0.2576(2) 0.4339(2) 0.49424(14) 0.0233(6) Uani 1 1 d . . . . .
C24 C -0.3082(2) 0.4290(2) 0.44101(16) 0.0298(7) Uani 1 1 d . . . . .
H24 H -0.368587 0.411119 0.440544 0.036 Uiso 1 1 calc R U . . .
C25 C -0.2694(3) 0.4506(3) 0.38864(16) 0.0351(9) Uani 1 1 d . . . . .
H25 H -0.302086 0.446052 0.351429 0.042 Uiso 1 1 calc R U . . .
C26 C -0.1828(3) 0.4786(2) 0.39119(16) 0.0335(8) Uani 1 1 d . . . . .
H26 H -0.156078 0.496015 0.355692 0.040 Uiso 1 1 calc R U . . .
C27 C -0.1336(2) 0.4816(2) 0.44584(15) 0.0260(7) Uani 1 1 d . . . . .
C28 C -0.0396(3) 0.5112(2) 0.44884(17) 0.0324(8) Uani 1 1 d . . . . .
H28A H -0.025128 0.535895 0.410261 0.049 Uiso 1 1 calc R U . . .
H28B H -0.000386 0.461690 0.458306 0.049 Uiso 1 1 calc R U . . .
H28C H -0.031135 0.555685 0.479923 0.049 Uiso 1 1 calc R U . . .
C31 C -0.0029(2) 0.2565(3) 0.31198(16) 0.0305(7) Uani 1 1 d . . . . .
H31A H -0.010459 0.236390 0.270116 0.037 Uiso 1 1 calc R U . . .
H31B H 0.002827 0.320608 0.311507 0.037 Uiso 1 1 calc R U . . .
C32 C 0.1580(2) 0.2487(3) 0.30786(18) 0.0331(8) Uani 1 1 d . . . . .
H32A H 0.151480 0.311482 0.298751 0.040 Uiso 1 1 calc R U . . .
H32B H 0.160996 0.216927 0.269667 0.040 Uiso 1 1 calc R U . . .
C33 C 0.2430(2) 0.2338(2) 0.34566(19) 0.0332(8) Uani 1 1 d . . . . .
C34 C 0.3237(3) 0.2307(3) 0.3197(2) 0.0469(11) Uani 1 1 d . . . . .
H34 H 0.326374 0.233815 0.277599 0.056 Uiso 1 1 calc R U . . .
C35 C 0.4010(3) 0.2231(3) 0.3556(3) 0.0539(13) Uani 1 1 d . . . . .
H35 H 0.457637 0.222116 0.338869 0.065 Uiso 1 1 calc R U . . .
C36 C 0.3934(3) 0.2172(3) 0.4158(2) 0.0452(11) Uani 1 1 d . . . . .
H36 H 0.445608 0.213723 0.441282 0.054 Uiso 1 1 calc R U . . .
C37 C 0.3099(2) 0.2160(2) 0.4407(2) 0.0362(9) Uani 1 1 d . . . . .
C38 C 0.3014(3) 0.2015(3) 0.5050(2) 0.0474(11) Uani 1 1 d . . . . .
H38A H 0.349263 0.232333 0.527522 0.071 Uiso 1 1 calc R U . . .
H38B H 0.305696 0.139084 0.513616 0.071 Uiso 1 1 calc R U . . .
H38C H 0.243773 0.223403 0.516696 0.071 Uiso 1 1 calc R U . . .
C42 C 0.0760(2) 0.1226(2) 0.33802(16) 0.0295(7) Uani 1 1 d . . . . .
H42A H 0.136977 0.099229 0.335644 0.035 Uiso 1 1 calc R U . . .
H42B H 0.040907 0.103980 0.301732 0.035 Uiso 1 1 calc R U . . .
C43 C 0.0349(2) 0.0856(2) 0.39187(17) 0.0286(7) Uani 1 1 d . . . . .
C44 C -0.0191(2) 0.0126(2) 0.38679(19) 0.0358(8) Uani 1 1 d . . . . .
H44 H -0.035173 -0.011634 0.348821 0.043 Uiso 1 1 calc R U . . .
C45 C -0.0490(3) -0.0239(3) 0.4383(2) 0.0402(9) Uani 1 1 d . . . . .
H45 H -0.085681 -0.074284 0.436385 0.048 Uiso 1 1 calc R U . . .
C46 C -0.0251(3) 0.0135(3) 0.4921(2) 0.0377(9) Uani 1 1 d . . . . .
H46 H -0.045190 -0.011250 0.527804 0.045 Uiso 1 1 calc R U . . .
C47 C 0.0289(2) 0.0880(2) 0.49511(17) 0.0306(7) Uani 1 1 d . . . . .
C48 C 0.0547(3) 0.1279(3) 0.55316(18) 0.0400(9) Uani 1 1 d . . . . .
H48A H 0.115673 0.149941 0.552458 0.060 Uiso 1 1 calc R U . . .
H48B H 0.051273 0.084185 0.584743 0.060 Uiso 1 1 calc R U . . .
H48C H 0.014223 0.176051 0.560880 0.060 Uiso 1 1 calc R U . . .
C66 C 0.2133(3) 0.4334(3) 0.4141(2) 0.0482(11) Uani 1 1 d . . . . .
H66A H 0.249916 0.435411 0.379330 0.072 Uiso 1 1 calc R U . . .
H66B H 0.246699 0.405064 0.447376 0.072 Uiso 1 1 calc R U . . .
H66C H 0.197677 0.492721 0.425634 0.072 Uiso 1 1 calc R U . . .
C101 C 0.1987(3) 0.2817(4) 0.6445(2) 0.0498(11) Uani 1 1 d . . . . .
H10A H 0.249530 0.310422 0.627231 0.075 Uiso 1 1 calc R U . . .
H10B H 0.197629 0.220219 0.633028 0.075 Uiso 1 1 calc R U . . .
H10C H 0.204305 0.286494 0.688059 0.075 Uiso 1 1 calc R U . . .
C107 C 0.2045(3) 0.5001(4) 0.5979(2) 0.0570(13) Uani 1 1 d . . . . .
H10D H 0.268226 0.510119 0.606229 0.086 Uiso 1 1 calc R U . . .
H10E H 0.176569 0.485380 0.635026 0.086 Uiso 1 1 calc R U . . .
H10F H 0.177077 0.552947 0.580809 0.086 Uiso 1 1 calc R U . . .
Cl1 Cl -0.01008(6) -0.13963(6) 0.63941(4) 0.0362(2) Uani 1 1 d . . . . .
O11 O 0.0267(2) -0.05320(17) 0.64171(14) 0.0438(7) Uani 1 1 d . . . . .
O12 O 0.04985(18) -0.19838(17) 0.67132(12) 0.0376(6) Uani 1 1 d . . . . .
O13 O -0.0939(2) -0.1401(3) 0.6672(2) 0.0688(11) Uani 1 1 d . . . . .
O14 O -0.0203(3) -0.1675(2) 0.57829(15) 0.0626(11) Uani 1 1 d . . . . .
Cl2 Cl 0.04247(7) 0.53368(6) 0.27192(4) 0.0420(2) Uani 1 1 d . . . . .
O21 O 0.1010(4) 0.5937(5) 0.2420(3) 0.076(2) Uani 0.7 1 d . U P A 1
O21B O 0.0774(8) 0.5378(10) 0.2229(5) 0.056(3) Uani 0.3 1 d . U P A 2
O22 O -0.0481(2) 0.5587(3) 0.25860(16) 0.0626(10) Uani 1 1 d . . . . .
O23 O 0.0694(3) 0.4489(3) 0.2430(2) 0.0568(12) Uani 0.7 1 d . . P A 1
O23B O 0.0203(9) 0.4550(6) 0.3002(6) 0.065(4) Uani 0.3 1 d . U P A 2
O24 O 0.0718(4) 0.5273(4) 0.33195(19) 0.0525(12) Uani 0.7 1 d . . P A 1
O24B O 0.0702(6) 0.5924(5) 0.3211(4) 0.0284(17) Uani 0.3 1 d . U P A 2
O1S O -0.0605(3) 0.1170(3) 0.7570(2) 0.0616(12) Uani 0.75 1 d . U P . .
C1S C 0.0784(5) 0.1821(6) 0.7747(6) 0.092(3) Uani 0.75 1 d . U P . .
H1SA H 0.137674 0.188614 0.759246 0.137 Uiso 0.75 1 calc R U P . .
H1SB H 0.050149 0.239388 0.777040 0.137 Uiso 0.75 1 calc R U P . .
H1SC H 0.083573 0.155972 0.814521 0.137 Uiso 0.75 1 calc R U P . .
C2S C 0.0291(6) 0.1312(6) 0.7384(4) 0.073(2) Uani 0.75 1 d . U P . .
H2SA H 0.059125 0.074143 0.735506 0.088 Uiso 0.75 1 calc R U P . .
H2SB H 0.025750 0.157435 0.698080 0.088 Uiso 0.75 1 calc R U P . .
C3S C -0.1135(6) 0.0514(8) 0.7275(4) 0.089(3) Uani 0.75 1 d . U P . .
H3SA H -0.118126 0.063694 0.684181 0.107 Uiso 0.75 1 calc R U P . .
H3SB H -0.084131 -0.005757 0.733404 0.107 Uiso 0.75 1 calc R U P . .
C4S C -0.1993(4) 0.0476(5) 0.7492(3) 0.0558(17) Uani 0.75 1 d . U P . .
H4SA H -0.233633 0.001989 0.727933 0.084 Uiso 0.75 1 calc R U P . .
H4SB H -0.195039 0.034367 0.791916 0.084 Uiso 0.75 1 calc R U P . .
H4SC H -0.229017 0.103784 0.742716 0.084 Uiso 0.75 1 calc R U P . .
H65A H -0.0014(17) 0.325(3) 0.6493(19) 0.033(11) Uiso 1 1 d D . . . .
H66 H 0.097(2) 0.418(3) 0.3774(17) 0.031(11) Uiso 1 1 d D . . . .
H65B H -0.042(5) 0.366(4) 0.682(3) 0.11(3) Uiso 1 1 d D . . . .


_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 Ni2 5.2199(7) . ?
Ni1 O1 2.066(2) . ?
Ni1 O61 2.046(2) . ?
Ni1 O65 2.137(2) . ?
Ni1 N1 2.083(3) . ?
Ni1 N2 2.119(3) . ?
Ni1 N3 2.150(3) . ?
Ni2 O3 2.025(2) . ?
Ni2 O62 2.013(3) . ?
Ni2 O66 2.160(3) . ?
Ni2 N4 2.087(3) . ?
Ni2 N5 2.109(3) . ?
Ni2 N6 2.159(3) . ?
P1 O61 1.491(2) . ?
P1 O62 1.481(3) . ?
P1 O63 1.601(3) . ?
P1 O64 1.573(3) . ?
O1 H1 1.16(6) . ?
O1 C1 1.358(4) . ?
O3 H1 1.24(6) . ?
O3 C7 1.354(4) . ?
O63 C101 1.433(5) . ?
O64 C107 1.428(5) . ?
O65 H65A 0.90(2) . ?
O65 H65B 0.87(3) . ?
O66 C66 1.433(5) . ?
O66 H66 0.88(2) . ?
N1 C11 1.489(4) . ?
N1 C12 1.470(4) . ?
N1 C22 1.489(4) . ?
N2 C13 1.355(4) . ?
N2 C17 1.353(4) . ?
N3 C23 1.349(4) . ?
N3 C27 1.353(4) . ?
N4 C31 1.485(4) . ?
N4 C32 1.484(5) . ?
N4 C42 1.472(5) . ?
N5 C33 1.346(5) . ?
N5 C37 1.356(5) . ?
N6 C43 1.348(5) . ?
N6 C47 1.361(5) . ?
C1 C2 1.374(5) . ?
C1 C6 1.425(5) . ?
C2 C3 1.419(5) . ?
C2 C11 1.503(5) . ?
C3 H3 0.9500 . ?
C3 C4 1.370(5) . ?
C4 H4 0.9500 . ?
C4 C5 1.419(5) . ?
C5 C6 1.413(4) . ?
C5 C10 1.419(5) . ?
C6 C7 1.430(4) . ?
C7 C8 1.375(5) . ?
C8 C9 1.420(5) . ?
C8 C31 1.508(5) . ?
C9 H9 0.9500 . ?
C9 C10 1.368(5) . ?
C10 H10 0.9500 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.504(5) . ?
C13 C14 1.381(5) . ?
C14 H14 0.9500 . ?
C14 C15 1.381(5) . ?
C15 H15 0.9500 . ?
C15 C16 1.366(6) . ?
C16 H16 0.9500 . ?
C16 C17 1.394(5) . ?
C17 C18 1.491(5) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C23 1.500(5) . ?
C23 C24 1.385(5) . ?
C24 H24 0.9500 . ?
C24 C25 1.380(6) . ?
C25 H25 0.9500 . ?
C25 C26 1.371(6) . ?
C26 H26 0.9500 . ?
C26 C27 1.400(5) . ?
C27 C28 1.486(5) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C33 1.516(6) . ?
C33 C34 1.375(6) . ?
C34 H34 0.9500 . ?
C34 C35 1.386(7) . ?
C35 H35 0.9500 . ?
C35 C36 1.364(8) . ?
C36 H36 0.9500 . ?
C36 C37 1.403(6) . ?
C37 C38 1.472(7) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C42 C43 1.499(5) . ?
C43 C44 1.387(5) . ?
C44 H44 0.9500 . ?
C44 C45 1.382(6) . ?
C45 H45 0.9500 . ?
C45 C46 1.369(6) . ?
C46 H46 0.9500 . ?
C46 C47 1.405(6) . ?
C47 C48 1.474(6) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C101 H10A 0.9800 . ?
C101 H10B 0.9800 . ?
C101 H10C 0.9800 . ?
C107 H10D 0.9800 . ?
C107 H10E 0.9800 . ?
C107 H10F 0.9800 . ?
Cl1 O11 1.440(3) . ?
Cl1 O12 1.441(3) . ?
Cl1 O13 1.438(3) . ?
Cl1 O14 1.438(4) . ?
Cl2 O21 1.463(6) . ?
Cl2 O21B 1.246(9) . ?
Cl2 O22 1.433(4) . ?
Cl2 O23 1.521(5) . ?
Cl2 O23B 1.415(10) . ?
Cl2 O24 1.399(4) . ?
Cl2 O24B 1.470(7) . ?
O1S C2S 1.449(9) . ?
O1S C3S 1.427(9) . ?
C1S H1SA 0.9800 . ?
C1S H1SB 0.9800 . ?
C1S H1SC 0.9800 . ?
C1S C2S 1.328(13) . ?
C2S H2SA 0.9900 . ?
C2S H2SB 0.9900 . ?
C3S H3SA 0.9900 . ?
C3S H3SB 0.9900 . ?
C3S C4S 1.404(10) . ?
C4S H4SA 0.9800 . ?
C4S H4SB 0.9800 . ?
C4S H4SC 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Ni1 Ni2 40.33(6) . . ?
O1 Ni1 O65 90.74(9) . . ?
O1 Ni1 N1 89.17(10) . . ?
O1 Ni1 N2 169.06(10) . . ?
O1 Ni1 N3 84.85(9) . . ?
O61 Ni1 Ni2 45.26(7) . . ?
O61 Ni1 O1 84.12(9) . . ?
O61 Ni1 O65 85.82(10) . . ?
O61 Ni1 N1 171.63(11) . . ?
O61 Ni1 N2 105.86(10) . . ?
O61 Ni1 N3 101.03(10) . . ?
O65 Ni1 Ni2 96.60(7) . . ?
O65 Ni1 N3 171.39(11) . . ?
N1 Ni1 Ni2 128.96(7) . . ?
N1 Ni1 O65 89.28(11) . . ?
N1 Ni1 N2 80.49(11) . . ?
N1 Ni1 N3 83.28(11) . . ?
N2 Ni1 Ni2 150.38(8) . . ?
N2 Ni1 O65 85.62(10) . . ?
N2 Ni1 N3 97.36(10) . . ?
N3 Ni1 Ni2 84.82(7) . . ?
O3 Ni2 Ni1 38.48(6) . . ?
O3 Ni2 O66 86.77(9) . . ?
O3 Ni2 N4 91.09(10) . . ?
O3 Ni2 N5 167.66(11) . . ?
O3 Ni2 N6 87.39(10) . . ?
O62 Ni2 Ni1 47.82(7) . . ?
O62 Ni2 O3 86.27(9) . . ?
O62 Ni2 O66 85.86(12) . . ?
O62 Ni2 N4 174.69(11) . . ?
O62 Ni2 N5 101.82(11) . . ?
O62 Ni2 N6 102.25(11) . . ?
O66 Ni2 Ni1 86.07(8) . . ?
N4 Ni2 Ni1 129.51(8) . . ?
N4 Ni2 O66 89.40(12) . . ?
N4 Ni2 N5 80.06(12) . . ?
N4 Ni2 N6 82.21(12) . . ?
N5 Ni2 Ni1 148.85(9) . . ?
N5 Ni2 O66 84.57(11) . . ?
N5 Ni2 N6 99.78(11) . . ?
N6 Ni2 Ni1 94.62(8) . . ?
N6 Ni2 O66 169.68(11) . . ?
O61 P1 O63 103.69(15) . . ?
O61 P1 O64 112.56(16) . . ?
O62 P1 O61 120.37(14) . . ?
O62 P1 O63 109.45(15) . . ?
O62 P1 O64 104.66(15) . . ?
O64 P1 O63 105.22(15) . . ?
Ni1 O1 H1 115(3) . . ?
C1 O1 Ni1 121.31(18) . . ?
C1 O1 H1 95(3) . . ?
Ni2 O3 H1 122(3) . . ?
C7 O3 Ni2 120.92(19) . . ?
C7 O3 H1 96(3) . . ?
P1 O61 Ni1 142.62(15) . . ?
P1 O62 Ni2 150.89(15) . . ?
C101 O63 P1 121.2(3) . . ?
C107 O64 P1 121.4(3) . . ?
Ni1 O65 H65A 105(3) . . ?
Ni1 O65 H65B 113(6) . . ?
H65A O65 H65B 83(6) . . ?
Ni2 O66 H66 124(3) . . ?
C66 O66 Ni2 126.4(3) . . ?
C66 O66 H66 109(3) . . ?
C11 N1 Ni1 112.9(2) . . ?
C11 N1 C22 110.9(3) . . ?
C12 N1 Ni1 105.8(2) . . ?
C12 N1 C11 109.6(3) . . ?
C12 N1 C22 110.0(3) . . ?
C22 N1 Ni1 107.5(2) . . ?
C13 N2 Ni1 110.9(2) . . ?
C17 N2 Ni1 130.5(2) . . ?
C17 N2 C13 118.6(3) . . ?
C23 N3 Ni1 108.6(2) . . ?
C23 N3 C27 118.9(3) . . ?
C27 N3 Ni1 128.5(2) . . ?
C31 N4 Ni2 113.5(2) . . ?
C32 N4 Ni2 105.6(2) . . ?
C32 N4 C31 110.0(3) . . ?
C42 N4 Ni2 107.3(2) . . ?
C42 N4 C31 110.7(3) . . ?
C42 N4 C32 109.5(3) . . ?
C33 N5 Ni2 111.2(2) . . ?
C33 N5 C37 118.9(3) . . ?
C37 N5 Ni2 129.1(3) . . ?
C43 N6 Ni2 109.7(2) . . ?
C43 N6 C47 118.2(3) . . ?
C47 N6 Ni2 129.7(2) . . ?
O1 C1 C2 121.3(3) . . ?
O1 C1 C6 118.2(3) . . ?
C2 C1 C6 120.5(3) . . ?
C1 C2 C3 119.1(3) . . ?
C1 C2 C11 118.9(3) . . ?
C3 C2 C11 122.0(3) . . ?
C2 C3 H3 119.3 . . ?
C4 C3 C2 121.3(3) . . ?
C4 C3 H3 119.3 . . ?
C3 C4 H4 119.7 . . ?
C3 C4 C5 120.7(3) . . ?
C5 C4 H4 119.7 . . ?
C6 C5 C4 118.2(3) . . ?
C6 C5 C10 118.5(3) . . ?
C10 C5 C4 123.4(3) . . ?
C1 C6 C7 120.3(3) . . ?
C5 C6 C1 120.2(3) . . ?
C5 C6 C7 119.5(3) . . ?
O3 C7 C6 117.9(3) . . ?
O3 C7 C8 121.1(3) . . ?
C8 C7 C6 121.0(3) . . ?
C7 C8 C9 118.7(3) . . ?
C7 C8 C31 120.2(3) . . ?
C9 C8 C31 121.1(3) . . ?
C8 C9 H9 119.3 . . ?
C10 C9 C8 121.5(3) . . ?
C10 C9 H9 119.3 . . ?
C5 C10 H10 119.6 . . ?
C9 C10 C5 120.7(3) . . ?
C9 C10 H10 119.6 . . ?
N1 C11 C2 111.3(3) . . ?
N1 C11 H11A 109.4 . . ?
N1 C11 H11B 109.4 . . ?
C2 C11 H11A 109.4 . . ?
C2 C11 H11B 109.4 . . ?
H11A C11 H11B 108.0 . . ?
N1 C12 H12A 109.5 . . ?
N1 C12 H12B 109.5 . . ?
N1 C12 C13 110.6(3) . . ?
H12A C12 H12B 108.1 . . ?
C13 C12 H12A 109.5 . . ?
C13 C12 H12B 109.5 . . ?
N2 C13 C12 116.6(3) . . ?
N2 C13 C14 122.8(3) . . ?
C14 C13 C12 120.6(3) . . ?
C13 C14 H14 120.8 . . ?
C15 C14 C13 118.4(4) . . ?
C15 C14 H14 120.8 . . ?
C14 C15 H15 120.3 . . ?
C16 C15 C14 119.4(3) . . ?
C16 C15 H15 120.3 . . ?
C15 C16 H16 119.8 . . ?
C15 C16 C17 120.5(3) . . ?
C17 C16 H16 119.8 . . ?
N2 C17 C16 120.5(3) . . ?
N2 C17 C18 119.1(3) . . ?
C16 C17 C18 120.4(3) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N1 C22 H22A 109.3 . . ?
N1 C22 H22B 109.3 . . ?
N1 C22 C23 111.7(3) . . ?
H22A C22 H22B 107.9 . . ?
C23 C22 H22A 109.3 . . ?
C23 C22 H22B 109.3 . . ?
N3 C23 C22 116.4(3) . . ?
N3 C23 C24 122.4(3) . . ?
C24 C23 C22 121.2(3) . . ?
C23 C24 H24 120.5 . . ?
C25 C24 C23 118.9(4) . . ?
C25 C24 H24 120.5 . . ?
C24 C25 H25 120.5 . . ?
C26 C25 C24 118.9(3) . . ?
C26 C25 H25 120.5 . . ?
C25 C26 H26 119.8 . . ?
C25 C26 C27 120.4(3) . . ?
C27 C26 H26 119.8 . . ?
N3 C27 C26 120.3(3) . . ?
N3 C27 C28 119.1(3) . . ?
C26 C27 C28 120.6(3) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N4 C31 C8 112.7(3) . . ?
N4 C31 H31A 109.0 . . ?
N4 C31 H31B 109.0 . . ?
C8 C31 H31A 109.0 . . ?
C8 C31 H31B 109.0 . . ?
H31A C31 H31B 107.8 . . ?
N4 C32 H32A 109.5 . . ?
N4 C32 H32B 109.5 . . ?
N4 C32 C33 110.5(3) . . ?
H32A C32 H32B 108.1 . . ?
C33 C32 H32A 109.5 . . ?
C33 C32 H32B 109.5 . . ?
N5 C33 C32 116.8(3) . . ?
N5 C33 C34 122.6(4) . . ?
C34 C33 C32 120.5(4) . . ?
C33 C34 H34 120.3 . . ?
C33 C34 C35 119.4(5) . . ?
C35 C34 H34 120.3 . . ?
C34 C35 H35 121.0 . . ?
C36 C35 C34 118.0(4) . . ?
C36 C35 H35 121.0 . . ?
C35 C36 H36 119.3 . . ?
C35 C36 C37 121.3(4) . . ?
C37 C36 H36 119.3 . . ?
N5 C37 C36 119.6(4) . . ?
N5 C37 C38 119.2(4) . . ?
C36 C37 C38 121.2(4) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
N4 C42 H42A 109.2 . . ?
N4 C42 H42B 109.2 . . ?
N4 C42 C43 112.1(3) . . ?
H42A C42 H42B 107.9 . . ?
C43 C42 H42A 109.2 . . ?
C43 C42 H42B 109.2 . . ?
N6 C43 C42 116.1(3) . . ?
N6 C43 C44 123.4(4) . . ?
C44 C43 C42 120.4(3) . . ?
C43 C44 H44 120.8 . . ?
C45 C44 C43 118.4(4) . . ?
C45 C44 H44 120.8 . . ?
C44 C45 H45 120.5 . . ?
C46 C45 C44 119.0(4) . . ?
C46 C45 H45 120.5 . . ?
C45 C46 H46 119.7 . . ?
C45 C46 C47 120.6(4) . . ?
C47 C46 H46 119.7 . . ?
N6 C47 C46 120.3(4) . . ?
N6 C47 C48 119.3(3) . . ?
C46 C47 C48 120.4(3) . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
O66 C66 H66A 109.5 . . ?
O66 C66 H66B 109.5 . . ?
O66 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
O63 C101 H10A 109.5 . . ?
O63 C101 H10B 109.5 . . ?
O63 C101 H10C 109.5 . . ?
H10A C101 H10B 109.5 . . ?
H10A C101 H10C 109.5 . . ?
H10B C101 H10C 109.5 . . ?
O64 C107 H10D 109.5 . . ?
O64 C107 H10E 109.5 . . ?
O64 C107 H10F 109.5 . . ?
H10D C107 H10E 109.5 . . ?
H10D C107 H10F 109.5 . . ?
H10E C107 H10F 109.5 . . ?
O11 Cl1 O12 109.30(18) . . ?
O13 Cl1 O11 109.5(2) . . ?
O13 Cl1 O12 108.83(19) . . ?
O13 Cl1 O14 111.1(3) . . ?
O14 Cl1 O11 109.31(19) . . ?
O14 Cl1 O12 108.7(2) . . ?
O21 Cl2 O23 99.5(4) . . ?
O21B Cl2 O22 104.1(6) . . ?
O21B Cl2 O23B 124.1(9) . . ?
O21B Cl2 O24B 121.0(9) . . ?
O22 Cl2 O21 108.9(3) . . ?
O22 Cl2 O23 114.4(3) . . ?
O22 Cl2 O24B 102.8(4) . . ?
O23B Cl2 O22 94.5(6) . . ?
O23B Cl2 O24B 104.6(6) . . ?
O24 Cl2 O21 108.5(3) . . ?
O24 Cl2 O22 118.0(3) . . ?
O24 Cl2 O23 105.9(3) . . ?
C3S O1S C2S 118.7(6) . . ?
H1SA C1S H1SB 109.5 . . ?
H1SA C1S H1SC 109.5 . . ?
H1SB C1S H1SC 109.5 . . ?
C2S C1S H1SA 109.5 . . ?
C2S C1S H1SB 109.5 . . ?
C2S C1S H1SC 109.5 . . ?
O1S C2S H2SA 108.7 . . ?
O1S C2S H2SB 108.7 . . ?
C1S C2S O1S 114.2(7) . . ?
C1S C2S H2SA 108.7 . . ?
C1S C2S H2SB 108.7 . . ?
H2SA C2S H2SB 107.6 . . ?
O1S C3S H3SA 109.2 . . ?
O1S C3S H3SB 109.2 . . ?
H3SA C3S H3SB 107.9 . . ?
C4S C3S O1S 111.8(6) . . ?
C4S C3S H3SA 109.2 . . ?
C4S C3S H3SB 109.2 . . ?
C3S C4S H4SA 109.5 . . ?
C3S C4S H4SB 109.5 . . ?
C3S C4S H4SC 109.5 . . ?
H4SA C4S H4SB 109.5 . . ?
H4SA C4S H4SC 109.5 . . ?
H4SB C4S H4SC 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ni1 O1 C1 C2 -47.7(4) . . . . ?
Ni1 O1 C1 C6 130.3(2) . . . . ?
Ni1 N1 C11 C2 -66.6(3) . . . . ?
Ni1 N1 C12 C13 41.9(3) . . . . ?
Ni1 N1 C22 C23 31.4(3) . . . . ?
Ni1 N2 C13 C12 1.0(3) . . . . ?
Ni1 N2 C13 C14 178.5(3) . . . . ?
Ni1 N2 C17 C16 -178.2(2) . . . . ?
Ni1 N2 C17 C18 1.3(5) . . . . ?
Ni1 N3 C23 C22 27.9(3) . . . . ?
Ni1 N3 C23 C24 -154.3(3) . . . . ?
Ni1 N3 C27 C26 150.6(3) . . . . ?
Ni1 N3 C27 C28 -28.6(4) . . . . ?
Ni2 O3 C7 C6 134.1(2) . . . . ?
Ni2 O3 C7 C8 -46.3(4) . . . . ?
Ni2 N4 C31 C8 -58.6(4) . . . . ?
Ni2 N4 C32 C33 39.9(3) . . . . ?
Ni2 N4 C42 C43 35.5(3) . . . . ?
Ni2 N5 C33 C32 -7.0(4) . . . . ?
Ni2 N5 C33 C34 170.8(3) . . . . ?
Ni2 N5 C37 C36 -165.8(3) . . . . ?
Ni2 N5 C37 C38 15.5(5) . . . . ?
Ni2 N6 C43 C42 21.8(3) . . . . ?
Ni2 N6 C43 C44 -161.8(3) . . . . ?
Ni2 N6 C47 C46 159.0(3) . . . . ?
Ni2 N6 C47 C48 -20.8(5) . . . . ?
O1 C1 C2 C3 -179.9(3) . . . . ?
O1 C1 C2 C11 2.7(4) . . . . ?
O1 C1 C6 C5 178.6(3) . . . . ?
O1 C1 C6 C7 -3.8(4) . . . . ?
O3 C7 C8 C9 -178.8(3) . . . . ?
O3 C7 C8 C31 -1.5(4) . . . . ?
O61 P1 O62 Ni2 30.9(4) . . . . ?
O61 P1 O63 C101 -169.9(3) . . . . ?
O61 P1 O64 C107 51.6(4) . . . . ?
O62 P1 O61 Ni1 72.9(3) . . . . ?
O62 P1 O63 C101 60.5(3) . . . . ?
O62 P1 O64 C107 -176.0(4) . . . . ?
O63 P1 O61 Ni1 -49.8(3) . . . . ?
O63 P1 O62 Ni2 150.7(3) . . . . ?
O63 P1 O64 C107 -60.6(4) . . . . ?
O64 P1 O61 Ni1 -162.9(2) . . . . ?
O64 P1 O62 Ni2 -96.9(4) . . . . ?
O64 P1 O63 C101 -51.5(4) . . . . ?
N1 C12 C13 N2 -29.6(4) . . . . ?
N1 C12 C13 C14 152.8(3) . . . . ?
N1 C22 C23 N3 -41.7(4) . . . . ?
N1 C22 C23 C24 140.5(3) . . . . ?
N2 C13 C14 C15 -0.6(5) . . . . ?
N3 C23 C24 C25 -1.9(5) . . . . ?
N4 C32 C33 N5 -22.7(5) . . . . ?
N4 C32 C33 C34 159.4(4) . . . . ?
N4 C42 C43 N6 -40.1(4) . . . . ?
N4 C42 C43 C44 143.4(3) . . . . ?
N5 C33 C34 C35 -2.3(7) . . . . ?
N6 C43 C44 C45 -2.0(5) . . . . ?
C1 C2 C3 C4 0.6(5) . . . . ?
C1 C2 C11 N1 59.2(4) . . . . ?
C1 C6 C7 O3 -1.5(4) . . . . ?
C1 C6 C7 C8 178.9(3) . . . . ?
C2 C1 C6 C5 -3.3(4) . . . . ?
C2 C1 C6 C7 174.3(3) . . . . ?
C2 C3 C4 C5 -2.0(5) . . . . ?
C3 C2 C11 N1 -118.1(3) . . . . ?
C3 C4 C5 C6 0.8(5) . . . . ?
C3 C4 C5 C10 -178.6(3) . . . . ?
C4 C5 C6 C1 1.8(5) . . . . ?
C4 C5 C6 C7 -175.8(3) . . . . ?
C4 C5 C10 C9 178.3(3) . . . . ?
C5 C6 C7 O3 176.1(3) . . . . ?
C5 C6 C7 C8 -3.5(4) . . . . ?
C6 C1 C2 C3 2.1(5) . . . . ?
C6 C1 C2 C11 -175.3(3) . . . . ?
C6 C5 C10 C9 -1.1(5) . . . . ?
C6 C7 C8 C9 0.7(5) . . . . ?
C6 C7 C8 C31 178.1(3) . . . . ?
C7 C8 C9 C10 1.9(5) . . . . ?
C7 C8 C31 N4 59.1(4) . . . . ?
C8 C9 C10 C5 -1.7(5) . . . . ?
C9 C8 C31 N4 -123.6(3) . . . . ?
C10 C5 C6 C1 -178.8(3) . . . . ?
C10 C5 C6 C7 3.6(4) . . . . ?
C11 N1 C12 C13 163.9(3) . . . . ?
C11 N1 C22 C23 -92.4(3) . . . . ?
C11 C2 C3 C4 177.8(3) . . . . ?
C12 N1 C11 C2 175.8(3) . . . . ?
C12 N1 C22 C23 146.1(3) . . . . ?
C12 C13 C14 C15 176.8(3) . . . . ?
C13 N2 C17 C16 -0.3(5) . . . . ?
C13 N2 C17 C18 179.2(3) . . . . ?
C13 C14 C15 C16 1.1(5) . . . . ?
C14 C15 C16 C17 -1.2(5) . . . . ?
C15 C16 C17 N2 0.8(5) . . . . ?
C15 C16 C17 C18 -178.7(3) . . . . ?
C17 N2 C13 C12 -177.3(3) . . . . ?
C17 N2 C13 C14 0.3(5) . . . . ?
C22 N1 C11 C2 54.1(4) . . . . ?
C22 N1 C12 C13 -73.9(3) . . . . ?
C22 C23 C24 C25 175.7(3) . . . . ?
C23 N3 C27 C26 -4.1(4) . . . . ?
C23 N3 C27 C28 176.7(3) . . . . ?
C23 C24 C25 C26 -1.9(5) . . . . ?
C24 C25 C26 C27 2.7(5) . . . . ?
C25 C26 C27 N3 0.3(5) . . . . ?
C25 C26 C27 C28 179.5(3) . . . . ?
C27 N3 C23 C22 -172.8(3) . . . . ?
C27 N3 C23 C24 5.0(4) . . . . ?
C31 N4 C32 C33 162.7(3) . . . . ?
C31 N4 C42 C43 -88.8(3) . . . . ?
C31 C8 C9 C10 -175.5(3) . . . . ?
C32 N4 C31 C8 -176.7(3) . . . . ?
C32 N4 C42 C43 149.7(3) . . . . ?
C32 C33 C34 C35 175.5(4) . . . . ?
C33 N5 C37 C36 3.5(5) . . . . ?
C33 N5 C37 C38 -175.3(4) . . . . ?
C33 C34 C35 C36 1.3(7) . . . . ?
C34 C35 C36 C37 1.9(7) . . . . ?
C35 C36 C37 N5 -4.4(6) . . . . ?
C35 C36 C37 C38 174.3(4) . . . . ?
C37 N5 C33 C32 -178.1(3) . . . . ?
C37 N5 C33 C34 -0.2(6) . . . . ?
C42 N4 C31 C8 62.1(4) . . . . ?
C42 N4 C32 C33 -75.4(4) . . . . ?
C42 C43 C44 C45 174.2(3) . . . . ?
C43 N6 C47 C46 -1.6(5) . . . . ?
C43 N6 C47 C48 178.6(3) . . . . ?
C43 C44 C45 C46 0.6(6) . . . . ?
C44 C45 C46 C47 0.1(6) . . . . ?
C45 C46 C47 N6 0.3(5) . . . . ?
C45 C46 C47 C48 -179.8(4) . . . . ?
C47 N6 C43 C42 -173.9(3) . . . . ?
C47 N6 C43 C44 2.5(5) . . . . ?
C2S O1S C3S C4S -178.0(8) . . . . ?
C3S O1S C2S C1S -168.9(10) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_g2716
_database_code_depnum_ccdc_archive 'CCDC 2079670'
loop_
_audit_author_name
_audit_author_address
'Jan Oldengott'
;Bielefeld University
Germany
;
_audit_update_record             
;
2021-04-23 deposited with the CCDC.	2022-01-24 downloaded from the CCDC.
;
_audit_creation_date             2020-10-09
_audit_creation_method           
;
Olex2 1.3-alpha
(compiled 2020.09.11 svn.r3730fd0d for OlexSys, GUI svn.r6159)
;
_shelx_SHELXL_version_number     2018/3

_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C64 H65 N6 Ni2 O12 P2, C24 H20 B'
_chemical_formula_sum            'C88 H85 B N6 Ni2 O12 P2'
_chemical_formula_weight         1608.79
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni -3.0029 0.5091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_H-M_alt        'P 1 2/c 1'
_space_group_name_Hall           '-P 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'

_cell_length_a                   18.9153(6)
_cell_length_b                   13.8331(4)
_cell_length_c                   16.2657(5)
_cell_angle_alpha                90
_cell_angle_beta                 114.7046(12)
_cell_angle_gamma                90
_cell_volume                     3866.5(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9998
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      68.194
_cell_measurement_theta_min      3.195
_shelx_estimated_absorpt_T_max   0.788
_shelx_estimated_absorpt_T_min   0.746
_exptl_absorpt_coefficient_mu    1.550
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.6420
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0667 before and 0.0503 after correction.
The Ratio of minimum to maximum transmission is 0.8525.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            grey
_exptl_crystal_density_diffrn    1.382
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1684
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1.00 1.00 1.00 0.0530
1.00 -1.00 -1.00 0.0080
0.00 -1.00 1.00 0.0240
0.00 1.00 -1.00 0.0380
-1.00 -1.00 0.00 0.0980
1.00 1.00 0.00 0.1580
-1.00 0.00 0.00 0.0960

_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.16
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0337
_diffrn_reflns_av_unetI/netI     0.0223
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            44608
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.301
_diffrn_reflns_theta_min         2.571
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'Bruker APEX II area detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker Kappa APEX Duo'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'QuazarTM Montel Multilayer optics'
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'I\mS Incoatec Microfocus Source'
_diffrn_source_current           1.0
_diffrn_source_power             0.04969
_diffrn_source_type              'Bruker KAPPA APEX Duo'
_diffrn_source_voltage           49.69
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6497
_reflns_number_total             7090
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       'APEX3 v2016.5-0 (Bruker AXS, 2016)'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/1 (Sheldrick, 2015)'
_refine_diff_density_max         0.279
_refine_diff_density_min         -0.362
_refine_diff_density_rms         0.041
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     514
_refine_ls_number_reflns         7090
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0298
_refine_ls_R_factor_gt           0.0271
_refine_ls_restrained_S_all      1.051
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0316P)²+1.9547P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0704
_refine_ls_wR_factor_ref         0.0720
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C11(H11A,H11B), C12(H12A,H12B), C22(H22A,H22B)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C14(H14), C15(H15), C16(H16), C24(H24), C25(H25), C26(H26),
 C102(H102), C103(H103), C104(H104), C105(H105), C106(H106), C108(H108),
 C109(H109), C110(H110), C111(H111), C112(H112), C202(H202), C203(H203),
 C204(H204), C205(H205), C206(H206), C208(H208), C209(H209), C210(H210),
 C211(H211), C212(H212)
2.c Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C), C28(H28A,H28B,H28C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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 0.84054(2) 0.28982(2) 0.72385(2) 0.01500(7) Uani 1 1 d . . . . .
P1 P 0.85050(2) 0.15669(2) 0.55782(2) 0.01643(8) Uani 1 1 d . . . . .
O1 O 0.93024(5) 0.36265(7) 0.70649(6) 0.01729(19) Uani 1 1 d . . . . .
H1 H 1.000000 0.349(3) 0.750000 0.069(10) Uiso 1 2 d S . P . .
O61 O 0.81405(5) 0.22685(7) 0.59718(6) 0.0202(2) Uani 1 1 d . . . . .
O62 O 0.92920(5) 0.11883(7) 0.61622(6) 0.0202(2) Uani 1 1 d . . . . .
O63 O 0.79534(5) 0.06362(7) 0.52027(6) 0.0199(2) Uani 1 1 d . . . . .
O64 O 0.84844(5) 0.20776(7) 0.46811(6) 0.0189(2) Uani 1 1 d . . . . .
O65 O 0.91929(6) 0.17601(7) 0.77528(7) 0.0184(2) Uani 1 1 d . . . . .
H65A H 0.9663(14) 0.1729(16) 0.8184(15) 0.045(6) Uiso 1 1 d . . . . .
H65B H 0.9241(13) 0.1490(16) 0.7300(16) 0.048(6) Uiso 1 1 d . . . . .
N1 N 0.75872(6) 0.39322(8) 0.65417(7) 0.0168(2) Uani 1 1 d . . . . .
N2 N 0.73744(7) 0.22258(8) 0.71819(8) 0.0181(2) Uani 1 1 d . . . . .
N3 N 0.85740(6) 0.38072(8) 0.83680(7) 0.0165(2) Uani 1 1 d . . . . .
C1 C 0.92873(8) 0.46068(10) 0.70281(9) 0.0172(3) Uani 1 1 d . . . . .
C2 C 0.85983(8) 0.50993(10) 0.65509(9) 0.0194(3) Uani 1 1 d . . . . .
C3 C 0.86140(9) 0.61224(10) 0.65683(10) 0.0237(3) Uani 1 1 d . . . . .
H3 H 0.814261 0.646706 0.625416 0.028 Uiso 1 1 calc R U . . .
C4 C 0.92847(9) 0.66298(10) 0.70221(10) 0.0260(3) Uani 1 1 d . . . . .
H4 H 0.927210 0.731642 0.701764 0.031 Uiso 1 1 calc R U . . .
C5 C 1.000000 0.61419(14) 0.750000 0.0221(4) Uani 1 2 d S T P . .
C6 C 1.000000 0.51136(14) 0.750000 0.0178(4) Uani 1 2 d S T P . .
C11 C 0.78620(8) 0.45615(10) 0.59910(9) 0.0201(3) Uani 1 1 d . . . . .
H11A H 0.744890 0.503431 0.565492 0.024 Uiso 1 1 calc R U . . .
H11B H 0.795202 0.415728 0.554154 0.024 Uiso 1 1 calc R U . . .
C12 C 0.68828(8) 0.33928(10) 0.59455(9) 0.0196(3) Uani 1 1 d . . . . .
H12A H 0.694738 0.315571 0.540667 0.023 Uiso 1 1 calc R U . . .
H12B H 0.642538 0.382755 0.573725 0.023 Uiso 1 1 calc R U . . .
C13 C 0.67511(8) 0.25496(10) 0.64514(9) 0.0193(3) Uani 1 1 d . . . . .
C14 C 0.60207(8) 0.21431(11) 0.61777(10) 0.0249(3) Uani 1 1 d . . . . .
H14 H 0.559465 0.237815 0.565666 0.030 Uiso 1 1 calc R U . . .
C15 C 0.59216(9) 0.13892(11) 0.66755(12) 0.0301(3) Uani 1 1 d . . . . .
H15 H 0.542730 0.108981 0.649510 0.036 Uiso 1 1 calc R U . . .
C16 C 0.65484(9) 0.10753(11) 0.74376(11) 0.0274(3) Uani 1 1 d . . . . .
H16 H 0.648598 0.056643 0.779390 0.033 Uiso 1 1 calc R U . . .
C17 C 0.72713(8) 0.15069(10) 0.76819(10) 0.0218(3) Uani 1 1 d . . . . .
C18 C 0.79518(9) 0.12100(11) 0.85302(11) 0.0270(3) Uani 1 1 d . . . . .
H18A H 0.837847 0.099775 0.838088 0.041 Uiso 1 1 calc R U . . .
H18B H 0.779774 0.067757 0.881797 0.041 Uiso 1 1 calc R U . . .
H18C H 0.812433 0.176041 0.894673 0.041 Uiso 1 1 calc R U . . .
C22 C 0.74159(8) 0.45147(10) 0.72007(9) 0.0184(3) Uani 1 1 d . . . . .
H22A H 0.697441 0.421875 0.728544 0.022 Uiso 1 1 calc R U . . .
H22B H 0.725751 0.517331 0.695416 0.022 Uiso 1 1 calc R U . . .
C23 C 0.81020(8) 0.45843(10) 0.80989(9) 0.0173(3) Uani 1 1 d . . . . .
C24 C 0.81923(8) 0.53872(10) 0.86466(10) 0.0205(3) Uani 1 1 d . . . . .
H24 H 0.787678 0.594407 0.841761 0.025 Uiso 1 1 calc R U . . .
C25 C 0.87482(8) 0.53627(10) 0.95291(10) 0.0217(3) Uani 1 1 d . . . . .
H25 H 0.881893 0.589882 0.992083 0.026 Uiso 1 1 calc R U . . .
C26 C 0.92004(8) 0.45401(10) 0.98310(9) 0.0208(3) Uani 1 1 d . . . . .
H26 H 0.956199 0.448919 1.044641 0.025 Uiso 1 1 calc R U . . .
C27 C 0.91245(8) 0.37887(10) 0.92323(9) 0.0182(3) Uani 1 1 d . . . . .
C28 C 0.96680(9) 0.29464(11) 0.95296(10) 0.0240(3) Uani 1 1 d . . . . .
H28A H 1.001713 0.296529 0.922309 0.036 Uiso 1 1 calc R U . . .
H28B H 0.936780 0.234413 0.937476 0.036 Uiso 1 1 calc R U . . .
H28C H 0.997558 0.297724 1.018573 0.036 Uiso 1 1 calc R U . . .
C101 C 0.71440(8) 0.06852(10) 0.48570(9) 0.0192(3) Uani 1 1 d . . . . .
C102 C 0.67787(9) -0.00094(11) 0.51505(10) 0.0256(3) Uani 1 1 d . . . . .
H102 H 0.707654 -0.047628 0.558590 0.031 Uiso 1 1 calc R U . . .
C103 C 0.59704(9) -0.00195(11) 0.48029(11) 0.0292(3) Uani 1 1 d . . . . .
H103 H 0.571561 -0.049613 0.500206 0.035 Uiso 1 1 calc R U . . .
C104 C 0.55360(9) 0.06581(11) 0.41706(11) 0.0288(3) Uani 1 1 d . . . . .
H104 H 0.498396 0.064601 0.393187 0.035 Uiso 1 1 calc R U . . .
C105 C 0.59082(9) 0.13527(12) 0.38876(11) 0.0317(4) Uani 1 1 d . . . . .
H105 H 0.561019 0.182295 0.345632 0.038 Uiso 1 1 calc R U . . .
C106 C 0.67154(9) 0.13708(12) 0.42276(10) 0.0276(3) Uani 1 1 d . . . . .
H106 H 0.696978 0.184917 0.402963 0.033 Uiso 1 1 calc R U . . .
C107 C 0.86465(8) 0.16067(10) 0.40161(9) 0.0185(3) Uani 1 1 d . . . . .
C108 C 0.81545(9) 0.18099(11) 0.31292(10) 0.0242(3) Uani 1 1 d . . . . .
H108 H 0.772346 0.223084 0.299474 0.029 Uiso 1 1 calc R U . . .
C109 C 0.82952(10) 0.13931(11) 0.24346(10) 0.0296(3) Uani 1 1 d . . . . .
H109 H 0.795587 0.152562 0.182255 0.035 Uiso 1 1 calc R U . . .
C110 C 0.89262(10) 0.07865(11) 0.26289(11) 0.0294(3) Uani 1 1 d . . . . .
H110 H 0.901813 0.049804 0.215249 0.035 Uiso 1 1 calc R U . . .
C111 C 0.94221(9) 0.06028(11) 0.35201(11) 0.0268(3) Uani 1 1 d . . . . .
H111 H 0.986058 0.019519 0.365356 0.032 Uiso 1 1 calc R U . . .
C112 C 0.92868(8) 0.10083(10) 0.42255(10) 0.0225(3) Uani 1 1 d . . . . .
H112 H 0.962656 0.087746 0.483778 0.027 Uiso 1 1 calc R U . . .
C201 C 0.45687(8) 0.43830(10) 0.29685(9) 0.0187(3) Uani 1 1 d . . . . .
C202 C 0.45438(8) 0.45607(10) 0.38033(9) 0.0203(3) Uani 1 1 d . . . . .
H202 H 0.478620 0.512842 0.412709 0.024 Uiso 1 1 calc R U . . .
C203 C 0.41773(8) 0.39379(11) 0.41808(9) 0.0236(3) Uani 1 1 d . . . . .
H203 H 0.416603 0.409218 0.474436 0.028 Uiso 1 1 calc R U . . .
C204 C 0.38306(9) 0.30956(11) 0.37324(10) 0.0246(3) Uani 1 1 d . . . . .
H204 H 0.359062 0.266119 0.399045 0.030 Uiso 1 1 calc R U . . .
C205 C 0.38392(9) 0.28963(11) 0.29002(10) 0.0248(3) Uani 1 1 d . . . . .
H205 H 0.360477 0.232102 0.258528 0.030 Uiso 1 1 calc R U . . .
C206 C 0.41897(8) 0.35362(11) 0.25274(10) 0.0224(3) Uani 1 1 d . . . . .
H206 H 0.417231 0.339475 0.194771 0.027 Uiso 1 1 calc R U . . .
C207 C 0.43386(8) 0.57956(10) 0.17501(9) 0.0177(3) Uani 1 1 d . . . . .
C208 C 0.35383(8) 0.56062(10) 0.13667(9) 0.0187(3) Uani 1 1 d . . . . .
H208 H 0.336326 0.500237 0.148949 0.022 Uiso 1 1 calc R U . . .
C209 C 0.29871(8) 0.62645(11) 0.08128(9) 0.0210(3) Uani 1 1 d . . . . .
H209 H 0.244958 0.610595 0.057409 0.025 Uiso 1 1 calc R U . . .
C210 C 0.32179(9) 0.71466(10) 0.06088(9) 0.0222(3) Uani 1 1 d . . . . .
H210 H 0.284448 0.760394 0.024246 0.027 Uiso 1 1 calc R U . . .
C211 C 0.40094(9) 0.73486(11) 0.09525(10) 0.0235(3) Uani 1 1 d . . . . .
H211 H 0.418110 0.794537 0.081097 0.028 Uiso 1 1 calc R U . . .
C212 C 0.45498(8) 0.66842(11) 0.15005(9) 0.0219(3) Uani 1 1 d . . . . .
H212 H 0.508706 0.683721 0.171691 0.026 Uiso 1 1 calc R U . . .
B1 B 0.500000 0.50873(16) 0.250000 0.0184(4) Uani 1 2 d S T 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 Ni1 5.7294(5) 2_756 ?
Ni1 O1 2.0914(9) . ?
Ni1 O61 2.0956(9) . ?
Ni1 O65 2.0870(10) . ?
Ni1 N1 2.0638(11) . ?
Ni1 N2 2.1276(12) . ?
Ni1 N3 2.1374(11) . ?
P1 O61 1.4820(10) . ?
P1 O62 1.4868(10) . ?
P1 O63 1.6082(10) . ?
P1 O64 1.6070(10) . ?
O1 H1 1.224(6) . ?
O1 C1 1.3572(16) . ?
O63 C101 1.3948(17) . ?
O64 C107 1.4020(16) . ?
O65 H65A 0.87(2) . ?
O65 H65B 0.86(2) . ?
N1 C11 1.4897(17) . ?
N1 C12 1.4806(17) . ?
N1 C22 1.4812(17) . ?
N2 C13 1.3533(18) . ?
N2 C17 1.3494(18) . ?
N3 C23 1.3483(18) . ?
N3 C27 1.3557(18) . ?
C1 C2 1.3856(19) . ?
C1 C6 1.4258(17) . ?
C2 C3 1.416(2) . ?
C2 C11 1.504(2) . ?
C3 H3 0.9500 . ?
C3 C4 1.365(2) . ?
C4 H4 0.9500 . ?
C4 C5 1.4182(18) . ?
C5 C6 1.422(3) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.507(2) . ?
C13 C14 1.382(2) . ?
C14 H14 0.9500 . ?
C14 C15 1.380(2) . ?
C15 H15 0.9500 . ?
C15 C16 1.379(2) . ?
C16 H16 0.9500 . ?
C16 C17 1.389(2) . ?
C17 C18 1.498(2) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C23 1.4977(19) . ?
C23 C24 1.3889(19) . ?
C24 H24 0.9500 . ?
C24 C25 1.380(2) . ?
C25 H25 0.9500 . ?
C25 C26 1.384(2) . ?
C26 H26 0.9500 . ?
C26 C27 1.390(2) . ?
C27 C28 1.4943(19) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C101 C102 1.380(2) . ?
C101 C106 1.382(2) . ?
C102 H102 0.9500 . ?
C102 C103 1.391(2) . ?
C103 H103 0.9500 . ?
C103 C104 1.380(2) . ?
C104 H104 0.9500 . ?
C104 C105 1.379(2) . ?
C105 H105 0.9500 . ?
C105 C106 1.390(2) . ?
C106 H106 0.9500 . ?
C107 C108 1.380(2) . ?
C107 C112 1.387(2) . ?
C108 H108 0.9500 . ?
C108 C109 1.390(2) . ?
C109 H109 0.9500 . ?
C109 C110 1.383(2) . ?
C110 H110 0.9500 . ?
C110 C111 1.382(2) . ?
C111 H111 0.9500 . ?
C111 C112 1.394(2) . ?
C112 H112 0.9500 . ?
C201 C202 1.3999(19) . ?
C201 C206 1.404(2) . ?
C201 B1 1.6478(18) . ?
C202 H202 0.9500 . ?
C202 C203 1.399(2) . ?
C203 H203 0.9500 . ?
C203 C204 1.386(2) . ?
C204 H204 0.9500 . ?
C204 C205 1.388(2) . ?
C205 H205 0.9500 . ?
C205 C206 1.388(2) . ?
C206 H206 0.9500 . ?
C207 C208 1.4000(19) . ?
C207 C212 1.404(2) . ?
C207 B1 1.6546(18) . ?
C208 H208 0.9500 . ?
C208 C209 1.394(2) . ?
C209 H209 0.9500 . ?
C209 C210 1.382(2) . ?
C210 H210 0.9500 . ?
C210 C211 1.390(2) . ?
C211 H211 0.9500 . ?
C211 C212 1.386(2) . ?
C212 H212 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Ni1 Ni1 32.52(3) . 2_756 ?
O1 Ni1 O61 86.65(4) . . ?
O1 Ni1 N2 170.21(4) . . ?
O1 Ni1 N3 89.69(4) . . ?
O61 Ni1 Ni1 87.15(3) . 2_756 ?
O61 Ni1 N2 86.42(4) . . ?
O61 Ni1 N3 167.98(4) . . ?
O65 Ni1 Ni1 53.82(3) . 2_756 ?
O65 Ni1 O1 86.22(4) . . ?
O65 Ni1 O61 85.29(4) . . ?
O65 Ni1 N2 100.10(4) . . ?
O65 Ni1 N3 105.91(4) . . ?
N1 Ni1 Ni1 125.65(3) . 2_756 ?
N1 Ni1 O1 93.24(4) . . ?
N1 Ni1 O61 86.09(4) . . ?
N1 Ni1 O65 171.38(4) . . ?
N1 Ni1 N2 79.39(4) . . ?
N1 Ni1 N3 82.68(4) . . ?
N2 Ni1 Ni1 153.59(3) . 2_756 ?
N2 Ni1 N3 95.69(4) . . ?
N3 Ni1 Ni1 95.89(3) . 2_756 ?
O61 P1 O62 118.49(6) . . ?
O61 P1 O63 110.07(5) . . ?
O61 P1 O64 105.39(5) . . ?
O62 P1 O63 106.15(5) . . ?
O62 P1 O64 111.89(5) . . ?
O64 P1 O63 103.97(5) . . ?
Ni1 O1 H1 125.8(12) . . ?
C1 O1 Ni1 118.94(8) . . ?
C1 O1 H1 100.5(17) . . ?
P1 O61 Ni1 137.20(6) . . ?
C101 O63 P1 122.88(9) . . ?
C107 O64 P1 124.48(8) . . ?
Ni1 O65 H65A 132.5(14) . . ?
Ni1 O65 H65B 107.2(15) . . ?
H65A O65 H65B 103.2(19) . . ?
C11 N1 Ni1 111.42(8) . . ?
C12 N1 Ni1 105.87(8) . . ?
C12 N1 C11 110.20(10) . . ?
C12 N1 C22 109.81(10) . . ?
C22 N1 Ni1 108.68(8) . . ?
C22 N1 C11 110.74(10) . . ?
C13 N2 Ni1 109.86(9) . . ?
C17 N2 Ni1 131.06(10) . . ?
C17 N2 C13 118.73(12) . . ?
C23 N3 Ni1 110.45(9) . . ?
C23 N3 C27 117.97(11) . . ?
C27 N3 Ni1 130.88(9) . . ?
O1 C1 C2 120.90(12) . . ?
O1 C1 C6 118.03(12) . . ?
C2 C1 C6 121.08(13) . . ?
C1 C2 C3 118.26(13) . . ?
C1 C2 C11 120.81(12) . . ?
C3 C2 C11 120.86(13) . . ?
C2 C3 H3 118.9 . . ?
C4 C3 C2 122.12(13) . . ?
C4 C3 H3 118.9 . . ?
C3 C4 H4 119.7 . . ?
C3 C4 C5 120.64(14) . . ?
C5 C4 H4 119.7 . . ?
C4 C5 C4 123.16(19) . 2_756 ?
C4 C5 C6 118.42(9) 2_756 . ?
C4 C5 C6 118.42(9) . . ?
C1 C6 C1 121.10(17) . 2_756 ?
C5 C6 C1 119.45(9) . 2_756 ?
C5 C6 C1 119.45(9) . . ?
N1 C11 C2 113.10(11) . . ?
N1 C11 H11A 109.0 . . ?
N1 C11 H11B 109.0 . . ?
C2 C11 H11A 109.0 . . ?
C2 C11 H11B 109.0 . . ?
H11A C11 H11B 107.8 . . ?
N1 C12 H12A 109.7 . . ?
N1 C12 H12B 109.7 . . ?
N1 C12 C13 109.96(11) . . ?
H12A C12 H12B 108.2 . . ?
C13 C12 H12A 109.7 . . ?
C13 C12 H12B 109.7 . . ?
N2 C13 C12 116.96(12) . . ?
N2 C13 C14 122.35(13) . . ?
C14 C13 C12 120.68(13) . . ?
C13 C14 H14 120.6 . . ?
C15 C14 C13 118.76(14) . . ?
C15 C14 H14 120.6 . . ?
C14 C15 H15 120.4 . . ?
C16 C15 C14 119.25(14) . . ?
C16 C15 H15 120.4 . . ?
C15 C16 H16 120.2 . . ?
C15 C16 C17 119.69(14) . . ?
C17 C16 H16 120.2 . . ?
N2 C17 C16 121.15(14) . . ?
N2 C17 C18 118.17(12) . . ?
C16 C17 C18 120.64(13) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N1 C22 H22A 109.2 . . ?
N1 C22 H22B 109.2 . . ?
N1 C22 C23 112.24(11) . . ?
H22A C22 H22B 107.9 . . ?
C23 C22 H22A 109.2 . . ?
C23 C22 H22B 109.2 . . ?
N3 C23 C22 116.85(12) . . ?
N3 C23 C24 122.83(13) . . ?
C24 C23 C22 120.08(12) . . ?
C23 C24 H24 120.5 . . ?
C25 C24 C23 118.91(13) . . ?
C25 C24 H24 120.5 . . ?
C24 C25 H25 120.7 . . ?
C24 C25 C26 118.56(13) . . ?
C26 C25 H25 120.7 . . ?
C25 C26 H26 120.0 . . ?
C25 C26 C27 119.90(13) . . ?
C27 C26 H26 120.0 . . ?
N3 C27 C26 121.47(13) . . ?
N3 C27 C28 118.46(12) . . ?
C26 C27 C28 120.05(13) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C102 C101 O63 116.78(13) . . ?
C102 C101 C106 120.70(13) . . ?
C106 C101 O63 122.49(12) . . ?
C101 C102 H102 120.3 . . ?
C101 C102 C103 119.38(14) . . ?
C103 C102 H102 120.3 . . ?
C102 C103 H103 119.8 . . ?
C104 C103 C102 120.46(14) . . ?
C104 C103 H103 119.8 . . ?
C103 C104 H104 120.2 . . ?
C105 C104 C103 119.60(14) . . ?
C105 C104 H104 120.2 . . ?
C104 C105 H105 119.7 . . ?
C104 C105 C106 120.59(15) . . ?
C106 C105 H105 119.7 . . ?
C101 C106 C105 119.27(14) . . ?
C101 C106 H106 120.4 . . ?
C105 C106 H106 120.4 . . ?
C108 C107 O64 116.26(12) . . ?
C108 C107 C112 121.11(13) . . ?
C112 C107 O64 122.55(12) . . ?
C107 C108 H108 120.3 . . ?
C107 C108 C109 119.39(14) . . ?
C109 C108 H108 120.3 . . ?
C108 C109 H109 119.8 . . ?
C110 C109 C108 120.40(15) . . ?
C110 C109 H109 119.8 . . ?
C109 C110 H110 120.2 . . ?
C111 C110 C109 119.59(14) . . ?
C111 C110 H110 120.2 . . ?
C110 C111 H111 119.6 . . ?
C110 C111 C112 120.80(15) . . ?
C112 C111 H111 119.6 . . ?
C107 C112 C111 118.68(14) . . ?
C107 C112 H112 120.7 . . ?
C111 C112 H112 120.7 . . ?
C202 C201 C206 115.17(12) . . ?
C202 C201 B1 124.65(12) . . ?
C206 C201 B1 120.18(12) . . ?
C201 C202 H202 118.6 . . ?
C203 C202 C201 122.79(13) . . ?
C203 C202 H202 118.6 . . ?
C202 C203 H203 120.0 . . ?
C204 C203 C202 119.95(13) . . ?
C204 C203 H203 120.0 . . ?
C203 C204 H204 120.5 . . ?
C203 C204 C205 118.98(13) . . ?
C205 C204 H204 120.5 . . ?
C204 C205 H205 119.9 . . ?
C206 C205 C204 120.12(13) . . ?
C206 C205 H205 119.9 . . ?
C201 C206 H206 118.5 . . ?
C205 C206 C201 122.95(13) . . ?
C205 C206 H206 118.5 . . ?
C208 C207 C212 114.87(12) . . ?
C208 C207 B1 124.14(12) . . ?
C212 C207 B1 120.85(12) . . ?
C207 C208 H208 118.6 . . ?
C209 C208 C207 122.90(13) . . ?
C209 C208 H208 118.6 . . ?
C208 C209 H209 119.8 . . ?
C210 C209 C208 120.39(13) . . ?
C210 C209 H209 119.8 . . ?
C209 C210 H210 120.8 . . ?
C209 C210 C211 118.43(13) . . ?
C211 C210 H210 120.8 . . ?
C210 C211 H211 119.8 . . ?
C212 C211 C210 120.40(14) . . ?
C212 C211 H211 119.8 . . ?
C207 C212 H212 118.5 . . ?
C211 C212 C207 122.95(13) . . ?
C211 C212 H212 118.5 . . ?
C201 B1 C201 107.51(16) . 2_655 ?
C201 B1 C207 108.86(6) . . ?
C201 B1 C207 112.16(6) 2_655 . ?
C201 B1 C207 112.16(6) . 2_655 ?
C201 B1 C207 108.86(6) 2_655 2_655 ?
C207 B1 C207 107.37(16) 2_655 . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ni1 O1 C1 C2 -41.51(15) . . . . ?
Ni1 O1 C1 C6 138.06(8) . . . . ?
Ni1 N1 C11 C2 -60.24(13) . . . . ?
Ni1 N1 C12 C13 41.95(11) . . . . ?
Ni1 N1 C22 C23 30.24(13) . . . . ?
Ni1 N2 C13 C12 -9.63(14) . . . . ?
Ni1 N2 C13 C14 171.15(11) . . . . ?
Ni1 N2 C17 C16 -169.91(10) . . . . ?
Ni1 N2 C17 C18 12.39(19) . . . . ?
Ni1 N3 C23 C22 18.81(13) . . . . ?
Ni1 N3 C23 C24 -166.78(10) . . . . ?
Ni1 N3 C27 C26 169.93(10) . . . . ?
Ni1 N3 C27 C28 -8.67(18) . . . . ?
P1 O63 C101 C102 -133.97(11) . . . . ?
P1 O63 C101 C106 48.12(17) . . . . ?
P1 O64 C107 C108 136.72(11) . . . . ?
P1 O64 C107 C112 -46.62(17) . . . . ?
O1 C1 C2 C3 177.45(12) . . . . ?
O1 C1 C2 C11 -5.60(19) . . . . ?
O1 C1 C6 C1 2.06(7) . . . 2_756 ?
O1 C1 C6 C5 -177.94(7) . . . . ?
O61 P1 O63 C101 31.23(11) . . . . ?
O61 P1 O64 C107 -168.45(10) . . . . ?
O62 P1 O61 Ni1 -3.82(12) . . . . ?
O62 P1 O63 C101 160.62(10) . . . . ?
O62 P1 O64 C107 61.48(11) . . . . ?
O63 P1 O61 Ni1 118.54(8) . . . . ?
O63 P1 O64 C107 -52.65(11) . . . . ?
O63 C101 C102 C103 -177.57(13) . . . . ?
O63 C101 C106 C105 177.56(14) . . . . ?
O64 P1 O61 Ni1 -129.93(8) . . . . ?
O64 P1 O63 C101 -81.22(10) . . . . ?
O64 C107 C108 C109 177.94(12) . . . . ?
O64 C107 C112 C111 -177.23(12) . . . . ?
N1 C12 C13 N2 -21.73(16) . . . . ?
N1 C12 C13 C14 157.51(12) . . . . ?
N1 C22 C23 N3 -33.91(16) . . . . ?
N1 C22 C23 C24 151.52(12) . . . . ?
N2 C13 C14 C15 1.0(2) . . . . ?
N3 C23 C24 C25 -5.3(2) . . . . ?
C1 C2 C3 C4 1.3(2) . . . . ?
C1 C2 C11 N1 64.32(16) . . . . ?
C2 C1 C6 C1 -178.37(13) . . . 2_756 ?
C2 C1 C6 C5 1.63(13) . . . . ?
C2 C3 C4 C5 -0.1(2) . . . . ?
C3 C2 C11 N1 -118.81(14) . . . . ?
C3 C4 C5 C4 179.56(16) . . . 2_756 ?
C3 C4 C5 C6 -0.44(16) . . . . ?
C4 C5 C6 C1 -0.32(9) . . . . ?
C4 C5 C6 C1 179.68(9) 2_756 . . . ?
C4 C5 C6 C1 179.68(9) . . . 2_756 ?
C4 C5 C6 C1 -0.32(9) 2_756 . . 2_756 ?
C6 C1 C2 C3 -2.11(18) . . . . ?
C6 C1 C2 C11 174.83(10) . . . . ?
C11 N1 C12 C13 162.55(11) . . . . ?
C11 N1 C22 C23 -92.46(13) . . . . ?
C11 C2 C3 C4 -175.60(13) . . . . ?
C12 N1 C11 C2 -177.45(11) . . . . ?
C12 N1 C22 C23 145.62(11) . . . . ?
C12 C13 C14 C15 -178.22(13) . . . . ?
C13 N2 C17 C16 2.6(2) . . . . ?
C13 N2 C17 C18 -175.14(12) . . . . ?
C13 C14 C15 C16 1.1(2) . . . . ?
C14 C15 C16 C17 -1.4(2) . . . . ?
C15 C16 C17 N2 -0.5(2) . . . . ?
C15 C16 C17 C18 177.13(14) . . . . ?
C17 N2 C13 C12 176.41(12) . . . . ?
C17 N2 C13 C14 -2.82(19) . . . . ?
C22 N1 C11 C2 60.86(14) . . . . ?
C22 N1 C12 C13 -75.20(13) . . . . ?
C22 C23 C24 C25 168.92(12) . . . . ?
C23 N3 C27 C26 0.58(18) . . . . ?
C23 N3 C27 C28 -178.03(12) . . . . ?
C23 C24 C25 C26 0.68(19) . . . . ?
C24 C25 C26 C27 4.3(2) . . . . ?
C25 C26 C27 N3 -5.0(2) . . . . ?
C25 C26 C27 C28 173.55(13) . . . . ?
C27 N3 C23 C22 -169.77(11) . . . . ?
C27 N3 C23 C24 4.64(18) . . . . ?
C101 C102 C103 C104 0.0(2) . . . . ?
C102 C101 C106 C105 -0.3(2) . . . . ?
C102 C103 C104 C105 -0.4(2) . . . . ?
C103 C104 C105 C106 0.5(3) . . . . ?
C104 C105 C106 C101 -0.2(3) . . . . ?
C106 C101 C102 C103 0.4(2) . . . . ?
C107 C108 C109 C110 -0.6(2) . . . . ?
C108 C107 C112 C111 -0.7(2) . . . . ?
C108 C109 C110 C111 -0.6(2) . . . . ?
C109 C110 C111 C112 1.1(2) . . . . ?
C110 C111 C112 C107 -0.4(2) . . . . ?
C112 C107 C108 C109 1.2(2) . . . . ?
C201 C202 C203 C204 1.1(2) . . . . ?
C202 C201 C206 C205 -2.4(2) . . . . ?
C202 C201 B1 C201 140.49(14) . . . 2_655 ?
C202 C201 B1 C207 20.86(18) . . . 2_655 ?
C202 C201 B1 C207 -97.81(14) . . . . ?
C202 C203 C204 C205 -1.4(2) . . . . ?
C203 C204 C205 C206 -0.1(2) . . . . ?
C204 C205 C206 C201 2.1(2) . . . . ?
C206 C201 C202 C203 0.7(2) . . . . ?
C206 C201 B1 C201 -39.61(10) . . . 2_655 ?
C206 C201 B1 C207 82.10(16) . . . . ?
C206 C201 B1 C207 -159.23(13) . . . 2_655 ?
C207 C208 C209 C210 0.8(2) . . . . ?
C208 C207 C212 C211 3.0(2) . . . . ?
C208 C207 B1 C201 -19.54(17) . . . . ?
C208 C207 B1 C201 99.29(13) . . . 2_655 ?
C208 C207 B1 C207 -141.17(14) . . . 2_655 ?
C208 C209 C210 C211 1.4(2) . . . . ?
C209 C210 C211 C212 -1.2(2) . . . . ?
C210 C211 C212 C207 -1.1(2) . . . . ?
C212 C207 C208 C209 -2.85(19) . . . . ?
C212 C207 B1 C201 155.87(12) . . . . ?
C212 C207 B1 C201 -85.30(16) . . . 2_655 ?
C212 C207 B1 C207 34.24(9) . . . 2_655 ?
B1 C201 C202 C203 -179.36(12) . . . . ?
B1 C201 C206 C205 177.72(13) . . . . ?
B1 C207 C208 C209 172.80(12) . . . . ?
B1 C207 C212 C211 -172.79(12) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_g2327
_database_code_depnum_ccdc_archive 'CCDC 2079671'
loop_
_audit_author_name
_audit_author_address
'Jan Oldengott'
;Bielefeld University
Germany
;
_audit_update_record             
;
2021-04-23 deposited with the CCDC.	2022-01-24 downloaded from the CCDC.
;
_audit_creation_date             2020-11-05
_audit_creation_method           
;
Olex2 1.3-alpha
(compiled 2020.10.28 svn.r5b043f8a for OlexSys, GUI svn.r6176)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C56 H57 N8 Ni2 O6 P, 2(Cl O4), 2(C2 H3 N) '
_chemical_formula_sum            'C60 H63 Cl2 N10 Ni2 O14 P'
_chemical_formula_weight         1367.49
_chemical_melting_point          ?
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'
Cl Cl 0.1484 0.1585 '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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
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                   46.050(2)
_cell_length_b                   11.3910(5)
_cell_length_c                   28.5228(13)
_cell_angle_alpha                90
_cell_angle_beta                 125.491(2)
_cell_angle_gamma                90
_cell_volume                     12181.9(10)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9854
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.05
_cell_measurement_theta_min      2.77
_shelx_estimated_absorpt_T_max   0.929
_shelx_estimated_absorpt_T_min   0.795
_exptl_absorpt_coefficient_mu    0.807
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_correction_T_min  0.7056
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.0515 before and 0.0453 after correction.
The Ratio of minimum to maximum transmission is 0.9458.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.491
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       column
_exptl_crystal_F_000             5680
_exptl_crystal_size_max          0.298
_exptl_crystal_size_mid          0.219
_exptl_crystal_size_min          0.093
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0383
_diffrn_reflns_av_unetI/netI     0.0238
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       55
_diffrn_reflns_limit_h_min       -58
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            115932
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        26.999
_diffrn_reflns_theta_max         26.999
_diffrn_reflns_theta_min         2.194
_diffrn_ambient_temperature      100.15
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'Bruker APEX II area detector'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker KAPPA APEX II'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine focus sealed tube'
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_type              'Bruker KAPPA APEX Duo'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11285
_reflns_number_total             13295
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.27A (Bruker, 2012)'
_computing_data_collection       'APEX2 v2012.12-0 (Bruker AXS, 2012)'
_computing_data_reduction        'SAINT v8.27A (Bruker, 2012)'
_computing_molecular_graphics    'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS (Sheldrick, 2008)'
_refine_diff_density_max         0.836
_refine_diff_density_min         -0.476
_refine_diff_density_rms         0.066
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     905
_refine_ls_number_reflns         13295
_refine_ls_number_restraints     95
_refine_ls_R_factor_all          0.0511
_refine_ls_R_factor_gt           0.0404
_refine_ls_restrained_S_all      1.090
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0326P)²+38.5843P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0917
_refine_ls_wR_factor_ref         0.0964
_refine_special_details          
;
The authors had expected H1 to be found and refined closer to O1 or O3 or 
disordered over the two corresponding positions. Inspection of Fourier
maps, however, showed also only one broad maximum approximately
at the position of H1. Therefore the authors decided not to apply
restraints or constraints and leave H1 in the independently refined
position. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C1SB-C2SB
 1.456 with sigma of 0.01
 C1SB-N1SB
 1.137 with sigma of 0.01
 C2SB-N1SB
 2.593 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
N1SB \\sim C1SB \\sim C2SB: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08 within 2A
Uanis(N1S) \\sim Ueq, Uanis(C1S) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
Uanis(O24) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(O23) \\sim Ueq, Uanis(O21) \\sim Ueq, Uanis(Cl2) \\sim Ueq, Uanis(O22)
\\sim Ueq, Uanis(O24) \\sim Ueq, Uanis(O23) \\sim Ueq, Uanis(Cl2B) \\sim Ueq,
Uanis(O28) \\sim Ueq, Uanis(Cl2C) \\sim Ueq, Uanis(O25) \\sim Ueq, Uanis(O27)
\\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(N2SB) \\sim Ueq, Uanis(C3SB) \\sim Ueq, Uanis(C4SB) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
4. Rigid body (RIGU) restrains
 N1SB, C1SB, C2SB
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Fixed Sof: Cl2(0.8) Cl2B(0.1) Cl2C(0.1) O21(0.8) O22(0.9) O23(0.9) O24(0.9)
 O25(0.1) O26(0.2) O27(0.1) O28(0.1) N2S(0.75) C3S(0.75) C4S(0.75) H4SA(0.75)
 H4SB(0.75) H4SC(0.75) N1S(0.75) C1S(0.75) C2S(0.75) H2SA(0.75) H2SB(0.75)
 H2SC(0.75) N2SB(0.25) C3SB(0.25) C4SB(0.25) H4SD(0.25) H4SE(0.25) H4SF(0.25)
 N1SB(0.25) C1SB(0.25) C2SB(0.25) H2SD(0.25) H2SE(0.25) H2SF(0.25)
6.a Riding coordinates:
 C2S(H2SA,H2SB,H2SC)
6.b Free rotating group:
 N1SB(C1SB,C2SB)
6.c Secondary CH2 refined with riding coordinates:
 C11(H11A,H11B), C12(H12A,H12B), C22(H22A,H22B), C31(H31A,H31B), C32(H32A,
 H32B), C42(H42A,H42B)
6.d Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C9(H9), C10(H10), C14(H14), C15(H15), C16(H16), C24(H24),
 C25(H25), C26(H26), C34(H34), C35(H35), C36(H36), C44(H44), C45(H45), C46(H46),
  C112(H112), C111(H111), C110(H110), C109(H109), C108(H108), C106(H106),
 C105(H105), C104(H104), C103(H103), C102(H102)
6.e Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C), C28(H28A,H28B,H28C), C38(H38A,H38B,H38C), C48(H48A,H48B,
 H48C), C66(H66A,H66B,H66C), C68(H68A,H68B,H68C), C4S(H4SA,H4SB,H4SC),
 C4SB(H4SD,H4SE,H4SF), C2SB(H2SD,H2SE,H2SF)
;
# start Validation Reply Form
_vrf_PLAT430_g2327               
;
PROBLEM: Short Inter D...A Contact N2S ..O28 . 2.57 Ang.
RESPONSE: The short contact is located between one Oxygen atom of the highly
disordered perchlorate counter ion and the disordered CH3CN solvent molecule.
The main perchlorate position gives sensible disances and angles, but we were
not able to resolve the disorder in the minor positions, resulting in this 
short contact.
;
# end Validation Reply Form
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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 0.59498(2) 0.42916(3) 0.51217(2) 0.01572(7) Uani 1 1 d . . . . .
Ni2 Ni 0.64067(2) 0.66564(2) 0.40800(2) 0.01363(7) Uani 1 1 d . . . . .
P1 P 0.62721(2) 0.70229(5) 0.51359(2) 0.01526(12) Uani 1 1 d . . . . .
O1 O 0.61799(4) 0.40667(13) 0.46932(7) 0.0162(3) Uani 1 1 d . . . . .
H1 H 0.6140(13) 0.482(5) 0.436(2) 0.109(17) Uiso 1 1 d . . . . .
O3 O 0.60622(4) 0.53023(14) 0.39217(7) 0.0154(3) Uani 1 1 d . . . . .
O61 O 0.60368(4) 0.60770(14) 0.50889(7) 0.0186(3) Uani 1 1 d . . . . .
O62 O 0.64282(4) 0.70051(14) 0.48069(7) 0.0168(3) Uani 1 1 d . . . . .
O64 O 0.60592(5) 0.82477(14) 0.49720(7) 0.0219(4) Uani 1 1 d . . . . .
O63 O 0.65889(5) 0.71503(16) 0.58055(7) 0.0246(4) Uani 1 1 d . . . . .
N1 N 0.59386(6) 0.24755(18) 0.52005(9) 0.0214(4) Uani 1 1 d . . . . .
N2 N 0.57212(5) 0.41514(18) 0.55961(9) 0.0206(4) Uani 1 1 d . . . . .
N3 N 0.54619(5) 0.39704(17) 0.42845(9) 0.0186(4) Uani 1 1 d . . . . .
N4 N 0.63188(5) 0.63601(17) 0.32889(9) 0.0181(4) Uani 1 1 d . . . . .
N5 N 0.67182(5) 0.79965(17) 0.40629(9) 0.0191(4) Uani 1 1 d . . . . .
N6 N 0.67953(5) 0.52932(17) 0.43660(9) 0.0181(4) Uani 1 1 d . . . . .
N65 N 0.64402(6) 0.43924(19) 0.59249(9) 0.0233(4) Uani 1 1 d . . . . .
N66 N 0.59662(5) 0.78015(17) 0.36879(8) 0.0174(4) Uani 1 1 d . . . . .
C1 C 0.61402(6) 0.3086(2) 0.43948(10) 0.0169(5) Uani 1 1 d . . . . .
C2 C 0.61608(6) 0.1981(2) 0.46095(11) 0.0206(5) Uani 1 1 d . . . . .
C3 C 0.61393(7) 0.0990(2) 0.42936(12) 0.0250(5) Uani 1 1 d . . . . .
H3 H 0.615785 0.022840 0.444445 0.030 Uiso 1 1 calc R U . . .
C4 C 0.60927(7) 0.1097(2) 0.37770(12) 0.0271(6) Uani 1 1 d . . . . .
H4 H 0.608561 0.041437 0.357936 0.033 Uiso 1 1 calc R U . . .
C5 C 0.60549(7) 0.2216(2) 0.35348(11) 0.0218(5) Uani 1 1 d . . . . .
C6 C 0.60744(6) 0.3222(2) 0.38428(10) 0.0173(5) Uani 1 1 d . . . . .
C7 C 0.60390(6) 0.4361(2) 0.36116(10) 0.0159(4) Uani 1 1 d . . . . .
C8 C 0.59909(6) 0.4498(2) 0.30920(10) 0.0195(5) Uani 1 1 d . . . . .
C9 C 0.59672(7) 0.3490(2) 0.27849(11) 0.0263(6) Uani 1 1 d . . . . .
H9 H 0.592978 0.358312 0.242251 0.032 Uiso 1 1 calc R U . . .
C10 C 0.59963(7) 0.2383(2) 0.29929(11) 0.0275(6) Uani 1 1 d . . . . .
H10 H 0.597734 0.172159 0.277356 0.033 Uiso 1 1 calc R U . . .
C11 C 0.62187(7) 0.1863(2) 0.51813(11) 0.0227(5) Uani 1 1 d . . . . .
H11A H 0.622015 0.101971 0.526661 0.027 Uiso 1 1 calc R U . . .
H11B H 0.645516 0.219211 0.548421 0.027 Uiso 1 1 calc R U . . .
C12 C 0.60094(8) 0.2265(2) 0.57661(12) 0.0281(6) Uani 1 1 d . . . . .
H12A H 0.626669 0.237325 0.607207 0.034 Uiso 1 1 calc R U . . .
H12B H 0.594493 0.144667 0.578693 0.034 Uiso 1 1 calc R U . . .
C13 C 0.57965(7) 0.3098(2) 0.58591(11) 0.0249(5) Uani 1 1 d . . . . .
C14 C 0.56905(7) 0.2794(3) 0.62082(11) 0.0300(6) Uani 1 1 d . . . . .
H14 H 0.574537 0.204284 0.638496 0.036 Uiso 1 1 calc R U . . .
C15 C 0.55031(7) 0.3607(3) 0.62938(11) 0.0304(6) Uani 1 1 d . . . . .
H15 H 0.542792 0.342539 0.653290 0.036 Uiso 1 1 calc R U . . .
C16 C 0.54271(7) 0.4680(3) 0.60293(11) 0.0275(6) Uani 1 1 d . . . . .
H16 H 0.529940 0.524949 0.608594 0.033 Uiso 1 1 calc R U . . .
C17 C 0.55373(6) 0.4936(2) 0.56771(10) 0.0215(5) Uani 1 1 d . . . . .
C18 C 0.54487(7) 0.6083(2) 0.53727(12) 0.0261(5) Uani 1 1 d . . . . .
H18A H 0.566716 0.644760 0.545777 0.039 Uiso 1 1 calc R U . . .
H18B H 0.533873 0.659984 0.550309 0.039 Uiso 1 1 calc R U . . .
H18C H 0.528176 0.595568 0.495672 0.039 Uiso 1 1 calc R U . . .
C22 C 0.55773(7) 0.2055(2) 0.47407(11) 0.0249(5) Uani 1 1 d . . . . .
H22A H 0.543002 0.203522 0.489071 0.030 Uiso 1 1 calc R U . . .
H22B H 0.559463 0.124190 0.463612 0.030 Uiso 1 1 calc R U . . .
C23 C 0.53935(6) 0.2807(2) 0.42079(11) 0.0228(5) Uani 1 1 d . . . . .
C24 C 0.51531(7) 0.2298(3) 0.36769(12) 0.0302(6) Uani 1 1 d . . . . .
H24 H 0.511440 0.147426 0.364272 0.036 Uiso 1 1 calc R U . . .
C25 C 0.49717(7) 0.3006(3) 0.32012(13) 0.0342(6) Uani 1 1 d . . . . .
H25 H 0.480532 0.268207 0.282985 0.041 Uiso 1 1 calc R U . . .
C26 C 0.50351(7) 0.4198(3) 0.32712(12) 0.0295(6) Uani 1 1 d . . . . .
H26 H 0.491005 0.470219 0.294569 0.035 Uiso 1 1 calc R U . . .
C27 C 0.52795(6) 0.4665(2) 0.38118(11) 0.0211(5) Uani 1 1 d . . . . .
C28 C 0.53478(6) 0.5959(2) 0.38865(11) 0.0224(5) Uani 1 1 d . . . . .
H28A H 0.556989 0.613213 0.392722 0.034 Uiso 1 1 calc R U . . .
H28B H 0.536869 0.622169 0.423215 0.034 Uiso 1 1 calc R U . . .
H28C H 0.514950 0.637174 0.354900 0.034 Uiso 1 1 calc R U . . .
C31 C 0.59815(6) 0.5709(2) 0.28769(10) 0.0210(5) Uani 1 1 d . . . . .
H31A H 0.594477 0.565255 0.249953 0.025 Uiso 1 1 calc R U . . .
H31B H 0.577798 0.614842 0.282072 0.025 Uiso 1 1 calc R U . . .
C32 C 0.62985(7) 0.7533(2) 0.30499(11) 0.0225(5) Uani 1 1 d . . . . .
H32A H 0.606180 0.788641 0.288968 0.027 Uiso 1 1 calc R U . . .
H32B H 0.632894 0.746060 0.273497 0.027 Uiso 1 1 calc R U . . .
C33 C 0.65864(7) 0.8307(2) 0.35182(11) 0.0213(5) Uani 1 1 d . . . . .
C34 C 0.67138(7) 0.9263(2) 0.33902(13) 0.0289(6) Uani 1 1 d . . . . .
H34 H 0.661476 0.946516 0.300158 0.035 Uiso 1 1 calc R U . . .
C35 C 0.69868(8) 0.9918(2) 0.38360(14) 0.0342(7) Uani 1 1 d . . . . .
H35 H 0.707377 1.059448 0.375983 0.041 Uiso 1 1 calc R U . . .
C36 C 0.71310(7) 0.9578(2) 0.43919(13) 0.0293(6) Uani 1 1 d . . . . .
H36 H 0.732266 1.001178 0.470366 0.035 Uiso 1 1 calc R U . . .
C37 C 0.69980(6) 0.8602(2) 0.45005(11) 0.0227(5) Uani 1 1 d . . . . .
C38 C 0.71682(7) 0.8132(2) 0.50921(11) 0.0280(6) Uani 1 1 d . . . . .
H38A H 0.735480 0.867310 0.537227 0.042 Uiso 1 1 calc R U . . .
H38B H 0.727395 0.736301 0.512398 0.042 Uiso 1 1 calc R U . . .
H38C H 0.698790 0.804850 0.516963 0.042 Uiso 1 1 calc R U . . .
C42 C 0.66328(7) 0.5707(2) 0.34073(11) 0.0238(5) Uani 1 1 d . . . . .
H42A H 0.682018 0.627296 0.348939 0.029 Uiso 1 1 calc R U . . .
H42B H 0.656353 0.525344 0.306070 0.029 Uiso 1 1 calc R U . . .
C43 C 0.67811(6) 0.4884(2) 0.39080(11) 0.0203(5) Uani 1 1 d . . . . .
C44 C 0.69089(7) 0.3798(2) 0.38993(12) 0.0277(6) Uani 1 1 d . . . . .
H44 H 0.689914 0.354646 0.357280 0.033 Uiso 1 1 calc R U . . .
C45 C 0.70518(7) 0.3081(2) 0.43762(13) 0.0320(6) Uani 1 1 d . . . . .
H45 H 0.713636 0.231842 0.437873 0.038 Uiso 1 1 calc R U . . .
C46 C 0.70700(6) 0.3484(2) 0.48451(12) 0.0278(6) Uani 1 1 d . . . . .
H46 H 0.716716 0.299900 0.517521 0.033 Uiso 1 1 calc R U . . .
C47 C 0.69461(6) 0.4603(2) 0.48384(11) 0.0209(5) Uani 1 1 d . . . . .
C48 C 0.69878(7) 0.5057(2) 0.53649(11) 0.0246(5) Uani 1 1 d . . . . .
H48A H 0.719957 0.470481 0.570738 0.037 Uiso 1 1 calc R U . . .
H48B H 0.677624 0.485296 0.535116 0.037 Uiso 1 1 calc R U . . .
H48C H 0.701497 0.591288 0.538220 0.037 Uiso 1 1 calc R U . . .
C65 C 0.66656(8) 0.4614(3) 0.63758(12) 0.0337(6) Uani 1 1 d . . . . .
C66 C 0.69529(11) 0.4906(4) 0.69679(14) 0.0591(10) Uani 1 1 d . . . . .
H66A H 0.717961 0.461600 0.705491 0.089 Uiso 1 1 calc R U . . .
H66B H 0.690678 0.453947 0.722958 0.089 Uiso 1 1 calc R U . . .
H66C H 0.696555 0.576026 0.701795 0.089 Uiso 1 1 calc R U . . .
C67 C 0.57184(6) 0.8353(2) 0.35221(10) 0.0175(5) Uani 1 1 d . . . . .
C68 C 0.54008(6) 0.9050(2) 0.33121(11) 0.0238(5) Uani 1 1 d . . . . .
H68A H 0.542941 0.948361 0.363326 0.036 Uiso 1 1 calc R U . . .
H68B H 0.519302 0.853127 0.314041 0.036 Uiso 1 1 calc R U . . .
H68C H 0.536584 0.960539 0.302100 0.036 Uiso 1 1 calc R U . . .
C107 C 0.58613(8) 0.8544(2) 0.51861(12) 0.0259(6) Uani 1 1 d . . . . .
C112 C 0.54975(8) 0.8629(2) 0.47985(13) 0.0335(7) Uani 1 1 d . . . . .
H112 H 0.538699 0.847425 0.440167 0.040 Uiso 1 1 calc R U . . .
C111 C 0.52928(10) 0.8944(3) 0.49930(15) 0.0446(8) Uani 1 1 d . . . . .
H111 H 0.504071 0.899142 0.472983 0.054 Uiso 1 1 calc R U . . .
C110 C 0.54562(10) 0.9188(3) 0.55687(16) 0.0459(9) Uani 1 1 d . . . . .
H110 H 0.531651 0.940128 0.570216 0.055 Uiso 1 1 calc R U . . .
C109 C 0.58176(11) 0.9122(3) 0.59452(15) 0.0439(8) Uani 1 1 d . . . . .
H109 H 0.592813 0.929921 0.634007 0.053 Uiso 1 1 calc R U . . .
C108 C 0.60294(9) 0.8798(2) 0.57600(13) 0.0349(7) Uani 1 1 d . . . . .
H108 H 0.628166 0.875462 0.602316 0.042 Uiso 1 1 calc R U . . .
C101 C 0.68809(8) 0.7900(3) 0.60075(11) 0.0347(7) Uani 1 1 d . . . . .
C106 C 0.68372(9) 0.9062(3) 0.58506(16) 0.0449(8) Uani 1 1 d . . . . .
H106 H 0.660519 0.937718 0.558814 0.054 Uiso 1 1 calc R U . . .
C105 C 0.71371(11) 0.9771(4) 0.6081(2) 0.0654(13) Uani 1 1 d . . . . .
H105 H 0.710907 1.057483 0.597338 0.078 Uiso 1 1 calc R U . . .
C104 C 0.74732(12) 0.9319(5) 0.64619(18) 0.0747(16) Uani 1 1 d . . . . .
H104 H 0.767645 0.981254 0.662503 0.090 Uiso 1 1 calc R U . . .
C103 C 0.75138(10) 0.8144(5) 0.66066(15) 0.0807(17) Uani 1 1 d . . . . .
H103 H 0.774615 0.782472 0.686114 0.097 Uiso 1 1 calc R U . . .
C102 C 0.72152(9) 0.7421(4) 0.63809(14) 0.0641(12) Uani 1 1 d . . . . .
H102 H 0.724231 0.661414 0.648311 0.077 Uiso 1 1 calc R U . . .
Cl1 Cl 0.45409(2) 0.94407(5) 0.30254(2) 0.01893(12) Uani 1 1 d . . . . .
O11 O 0.47980(5) 0.95187(18) 0.36384(8) 0.0331(4) Uani 1 1 d . . . . .
O12 O 0.46219(5) 1.02980(15) 0.27505(8) 0.0255(4) Uani 1 1 d . . . . .
O13 O 0.41885(5) 0.96353(17) 0.28765(9) 0.0343(5) Uani 1 1 d . . . . .
O14 O 0.45600(5) 0.82819(15) 0.28362(8) 0.0279(4) Uani 1 1 d . . . . .
Cl2 Cl 0.75084(3) 0.29149(8) 0.66813(4) 0.03254(19) Uani 0.8 1 d . U P A 1
Cl2B Cl 0.7735(3) 0.2657(6) 0.6957(3) 0.0238(13) Uani 0.1 1 d . U P . .
Cl2C Cl 0.7933(3) 0.2773(7) 0.7172(3) 0.0290(15) Uani 0.1 1 d . U P A 2
O21 O 0.71350(7) 0.2755(2) 0.64040(13) 0.0444(7) Uani 0.8 1 d . U P A 1
O22 O 0.76018(8) 0.4130(3) 0.68186(13) 0.0632(8) Uani 0.9 1 d . U P A 1
O23 O 0.75908(8) 0.2587(3) 0.63011(13) 0.0595(8) Uani 0.9 1 d . U P A 1
O24 O 0.77005(10) 0.2226(4) 0.71824(18) 0.0841(12) Uani 0.9 1 d . U P A 1
O25 O 0.7847(6) 0.151(2) 0.6956(10) 0.040(5) Uani 0.1 1 d . U P A 2
O26 O 0.7809(6) 0.2812(11) 0.7542(8) 0.080(6) Uani 0.2 1 d . . P A 2
O27 O 0.8082(8) 0.351(3) 0.7176(13) 0.070(8) Uani 0.1 1 d . U P A 2
O28 O 0.8067(9) 0.166(3) 0.7181(13) 0.064(7) Uani 0.1 1 d . U P A .
N2S N 0.63004(18) 0.6133(7) 0.6946(4) 0.083(2) Uani 0.75 1 d . . P B 1
C3S C 0.63927(14) 0.7055(6) 0.7148(2) 0.0544(13) Uani 0.75 1 d . . P B 1
C4S C 0.65074(14) 0.8177(5) 0.7410(2) 0.0582(13) Uani 0.75 1 d . . P B 1
H4SA H 0.664399 0.856020 0.728805 0.087 Uiso 0.75 1 calc R U P B 1
H4SB H 0.665826 0.808861 0.782961 0.087 Uiso 0.75 1 calc R U P B 1
H4SC H 0.629908 0.865882 0.729290 0.087 Uiso 0.75 1 calc R U P B 1
N1S N 0.66239(11) 0.2265(5) 0.72129(18) 0.0639(13) Uani 0.75 1 d . U P C 1
C1S C 0.67795(11) 0.1604(5) 0.71554(18) 0.0378(10) Uani 0.75 1 d . U P C 1
C2S C 0.69772(18) 0.0748(5) 0.7067(3) 0.0569(14) Uani 0.75 1 d . . P C 1
H2SA H 0.721017 0.110846 0.722293 0.085 Uiso 0.75 1 d R U P C 1
H2SB H 0.685547 0.059536 0.665463 0.085 Uiso 0.75 1 d R U P C 1
H2SC H 0.700847 0.001546 0.726793 0.085 Uiso 0.75 1 d R U P C 1
N2SB N 0.6455(5) 0.4414(18) 0.7161(7) 0.094(5) Uani 0.25 1 d . U P D 2
C3SB C 0.6411(6) 0.535(2) 0.7002(8) 0.067(5) Uani 0.25 1 d . U P D 2
C4SB C 0.6334(8) 0.654(2) 0.6758(12) 0.088(8) Uani 0.25 1 d . U P D 2
H4SD H 0.653692 0.705099 0.701692 0.132 Uiso 0.25 1 calc R U P D 2
H4SE H 0.612037 0.684038 0.671534 0.132 Uiso 0.25 1 calc R U P D 2
H4SF H 0.629305 0.651323 0.638101 0.132 Uiso 0.25 1 calc R U P D 2
N1SB N 0.6544(3) 0.1134(14) 0.7102(7) 0.082(5) Uiso 0.25 1 d DG U P E 2
C1SB C 0.6790(3) 0.1040(10) 0.7104(4) 0.033(3) Uiso 0.25 1 d DG U P E 2
C2SB C 0.7104(4) 0.0934(17) 0.7100(8) 0.055(5) Uiso 0.25 1 d DG U P E 2
H2SD H 0.710513 0.157295 0.687081 0.082 Uiso 0.25 1 calc R U P E 2
H2SE H 0.709800 0.017811 0.693053 0.082 Uiso 0.25 1 calc R U P E 2
H2SF H 0.731958 0.097991 0.749519 0.082 Uiso 0.25 1 calc R U P E 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
Ni1 Ni2 5.2697(4) . ?
Ni1 O1 2.0462(16) . ?
Ni1 O61 2.0855(16) . ?
Ni1 N1 2.085(2) . ?
Ni1 N2 2.1489(19) . ?
Ni1 N3 2.157(2) . ?
Ni1 N65 2.087(2) . ?
Ni2 O3 2.0659(15) . ?
Ni2 O62 2.0561(16) . ?
Ni2 N4 2.076(2) . ?
Ni2 N5 2.1148(19) . ?
Ni2 N6 2.1411(19) . ?
Ni2 N66 2.106(2) . ?
P1 O61 1.4780(17) . ?
P1 O62 1.4766(16) . ?
P1 O64 1.6107(17) . ?
P1 O63 1.6006(17) . ?
O1 H1 1.21(5) . ?
O1 C1 1.351(3) . ?
O3 H1 1.22(5) . ?
O3 C7 1.355(3) . ?
O64 C107 1.401(3) . ?
O63 C101 1.403(3) . ?
N1 C11 1.495(3) . ?
N1 C12 1.468(3) . ?
N1 C22 1.478(3) . ?
N2 C13 1.349(3) . ?
N2 C17 1.340(3) . ?
N3 C23 1.351(3) . ?
N3 C27 1.354(3) . ?
N4 C31 1.491(3) . ?
N4 C32 1.478(3) . ?
N4 C42 1.480(3) . ?
N5 C33 1.346(3) . ?
N5 C37 1.351(3) . ?
N6 C43 1.352(3) . ?
N6 C47 1.352(3) . ?
N65 C65 1.116(3) . ?
N66 C67 1.137(3) . ?
C1 C2 1.378(3) . ?
C1 C6 1.429(3) . ?
C2 C3 1.412(3) . ?
C2 C11 1.498(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.366(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.411(4) . ?
C5 C6 1.415(3) . ?
C5 C10 1.419(4) . ?
C6 C7 1.421(3) . ?
C7 C8 1.374(3) . ?
C8 C9 1.409(3) . ?
C8 C31 1.500(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.367(4) . ?
C10 H10 0.9500 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.495(4) . ?
C13 C14 1.383(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.381(4) . ?
C15 H15 0.9500 . ?
C15 C16 1.371(4) . ?
C16 H16 0.9500 . ?
C16 C17 1.394(3) . ?
C17 C18 1.489(4) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C23 1.505(4) . ?
C23 C24 1.381(4) . ?
C24 H24 0.9500 . ?
C24 C25 1.368(4) . ?
C25 H25 0.9500 . ?
C25 C26 1.379(4) . ?
C26 H26 0.9500 . ?
C26 C27 1.383(4) . ?
C27 C28 1.497(3) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C33 1.504(3) . ?
C33 C34 1.383(3) . ?
C34 H34 0.9500 . ?
C34 C35 1.377(4) . ?
C35 H35 0.9500 . ?
C35 C36 1.372(4) . ?
C36 H36 0.9500 . ?
C36 C37 1.388(4) . ?
C37 C38 1.488(4) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C42 C43 1.501(4) . ?
C43 C44 1.377(3) . ?
C44 H44 0.9500 . ?
C44 C45 1.382(4) . ?
C45 H45 0.9500 . ?
C45 C46 1.370(4) . ?
C46 H46 0.9500 . ?
C46 C47 1.393(3) . ?
C47 C48 1.492(4) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C65 C66 1.456(4) . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 C68 1.453(3) . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C107 C112 1.374(4) . ?
C107 C108 1.375(4) . ?
C112 H112 0.9500 . ?
C112 C111 1.390(4) . ?
C111 H111 0.9500 . ?
C111 C110 1.380(5) . ?
C110 H110 0.9500 . ?
C110 C109 1.361(5) . ?
C109 H109 0.9500 . ?
C109 C108 1.402(4) . ?
C108 H108 0.9500 . ?
C101 C106 1.374(5) . ?
C101 C102 1.378(5) . ?
C106 H106 0.9500 . ?
C106 C105 1.392(4) . ?
C105 H105 0.9500 . ?
C105 C104 1.374(7) . ?
C104 H104 0.9500 . ?
C104 C103 1.381(7) . ?
C103 H103 0.9500 . ?
C103 C102 1.399(5) . ?
C102 H102 0.9500 . ?
Cl1 O11 1.4364(19) . ?
Cl1 O12 1.4308(18) . ?
Cl1 O13 1.4363(18) . ?
Cl1 O14 1.4478(18) . ?
Cl2 Cl2B 0.917(9) . ?
Cl2 O21 1.427(3) . ?
Cl2 O22 1.435(3) . ?
Cl2 O23 1.392(3) . ?
Cl2 O24 1.405(4) . ?
Cl2B Cl2C 0.759(9) . ?
Cl2B O22 1.752(7) . ?
Cl2B O23 1.582(8) . ?
Cl2B O24 0.894(7) . ?
Cl2B O25 1.40(2) . ?
Cl2B O26 1.507(15) . ?
Cl2B O27 1.65(3) . ?
Cl2B O28 1.70(3) . ?
Cl2C O25 1.52(2) . ?
Cl2C O26 1.464(14) . ?
Cl2C O27 1.08(3) . ?
Cl2C O28 1.41(3) . ?
O24 O28 1.81(3) . ?
O25 O28 0.84(3) . ?
N2S C3S 1.153(9) . ?
C3S C4S 1.420(8) . ?
C4S H4SA 0.9800 . ?
C4S H4SB 0.9800 . ?
C4S H4SC 0.9800 . ?
N1S C1S 1.115(6) . ?
C1S C2S 1.453(8) . ?
C2S H2SA 0.9814 . ?
C2S H2SB 0.9803 . ?
C2S H2SC 0.9749 . ?
N2SB C3SB 1.13(2) . ?
C3SB C4SB 1.47(3) . ?
C4SB H4SD 0.9800 . ?
C4SB H4SE 0.9800 . ?
C4SB H4SF 0.9800 . ?
N1SB C1SB 1.1374 . ?
C1SB C2SB 1.4554 . ?
C2SB H2SD 0.9800 . ?
C2SB H2SE 0.9800 . ?
C2SB H2SF 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Ni1 Ni2 38.04(4) . . ?
O1 Ni1 O61 85.16(6) . . ?
O1 Ni1 N1 89.65(7) . . ?
O1 Ni1 N2 168.44(7) . . ?
O1 Ni1 N3 83.41(7) . . ?
O1 Ni1 N65 93.27(7) . . ?
O61 Ni1 Ni2 47.63(4) . . ?
O61 Ni1 N2 106.14(7) . . ?
O61 Ni1 N3 102.68(7) . . ?
O61 Ni1 N65 83.22(7) . . ?
N1 Ni1 Ni2 127.66(6) . . ?
N1 Ni1 O61 171.88(7) . . ?
N1 Ni1 N2 78.85(8) . . ?
N1 Ni1 N3 82.87(8) . . ?
N1 Ni1 N65 90.86(8) . . ?
N2 Ni1 Ni2 153.49(6) . . ?
N2 Ni1 N3 96.22(7) . . ?
N3 Ni1 Ni2 87.86(5) . . ?
N65 Ni1 Ni2 93.39(6) . . ?
N65 Ni1 N2 85.77(8) . . ?
N65 Ni1 N3 172.91(8) . . ?
O3 Ni2 Ni1 40.03(4) . . ?
O3 Ni2 N4 90.04(7) . . ?
O3 Ni2 N5 168.25(7) . . ?
O3 Ni2 N6 84.70(7) . . ?
O3 Ni2 N66 88.03(7) . . ?
O62 Ni2 Ni1 48.05(4) . . ?
O62 Ni2 O3 86.90(6) . . ?
O62 Ni2 N4 172.92(7) . . ?
O62 Ni2 N5 104.34(7) . . ?
O62 Ni2 N6 102.45(7) . . ?
O62 Ni2 N66 83.31(7) . . ?
N4 Ni2 Ni1 129.80(5) . . ?
N4 Ni2 N5 78.40(8) . . ?
N4 Ni2 N6 83.60(8) . . ?
N4 Ni2 N66 90.21(8) . . ?
N5 Ni2 Ni1 151.68(6) . . ?
N5 Ni2 N6 95.98(7) . . ?
N6 Ni2 Ni1 86.18(5) . . ?
N66 Ni2 Ni1 92.25(5) . . ?
N66 Ni2 N5 89.88(7) . . ?
N66 Ni2 N6 170.44(8) . . ?
O61 P1 O64 108.33(9) . . ?
O61 P1 O63 106.65(9) . . ?
O62 P1 O61 122.28(9) . . ?
O62 P1 O64 105.45(9) . . ?
O62 P1 O63 108.47(9) . . ?
O63 P1 O64 104.32(10) . . ?
Ni1 O1 H1 119(2) . . ?
C1 O1 Ni1 123.53(13) . . ?
C1 O1 H1 101(2) . . ?
Ni2 O3 H1 113(2) . . ?
C7 O3 Ni2 119.56(13) . . ?
C7 O3 H1 100(2) . . ?
P1 O61 Ni1 148.96(10) . . ?
P1 O62 Ni2 152.51(10) . . ?
C107 O64 P1 121.49(15) . . ?
C101 O63 P1 122.50(16) . . ?
C11 N1 Ni1 112.53(14) . . ?
C12 N1 Ni1 106.09(15) . . ?
C12 N1 C11 108.5(2) . . ?
C12 N1 C22 109.8(2) . . ?
C22 N1 Ni1 108.17(15) . . ?
C22 N1 C11 111.53(19) . . ?
C13 N2 Ni1 110.76(16) . . ?
C17 N2 Ni1 130.43(17) . . ?
C17 N2 C13 118.8(2) . . ?
C23 N3 Ni1 109.92(16) . . ?
C23 N3 C27 117.4(2) . . ?
C27 N3 Ni1 130.41(16) . . ?
C31 N4 Ni2 113.19(14) . . ?
C32 N4 Ni2 105.92(14) . . ?
C32 N4 C31 109.16(19) . . ?
C32 N4 C42 110.58(18) . . ?
C42 N4 Ni2 106.59(15) . . ?
C42 N4 C31 111.26(19) . . ?
C33 N5 Ni2 111.02(15) . . ?
C33 N5 C37 118.8(2) . . ?
C37 N5 Ni2 130.00(17) . . ?
C43 N6 Ni2 108.72(15) . . ?
C47 N6 Ni2 129.28(16) . . ?
C47 N6 C43 118.1(2) . . ?
C65 N65 Ni1 165.4(2) . . ?
C67 N66 Ni2 170.97(18) . . ?
O1 C1 C2 121.7(2) . . ?
O1 C1 C6 118.0(2) . . ?
C2 C1 C6 120.3(2) . . ?
C1 C2 C3 119.0(2) . . ?
C1 C2 C11 119.3(2) . . ?
C3 C2 C11 121.7(2) . . ?
C2 C3 H3 119.1 . . ?
C4 C3 C2 121.7(2) . . ?
C4 C3 H3 119.1 . . ?
C3 C4 H4 119.8 . . ?
C3 C4 C5 120.4(2) . . ?
C5 C4 H4 119.8 . . ?
C4 C5 C6 118.8(2) . . ?
C4 C5 C10 123.1(2) . . ?
C6 C5 C10 118.1(2) . . ?
C5 C6 C1 119.5(2) . . ?
C5 C6 C7 120.2(2) . . ?
C7 C6 C1 120.3(2) . . ?
O3 C7 C6 118.4(2) . . ?
O3 C7 C8 121.1(2) . . ?
C8 C7 C6 120.5(2) . . ?
C7 C8 C9 118.9(2) . . ?
C7 C8 C31 119.6(2) . . ?
C9 C8 C31 121.4(2) . . ?
C8 C9 H9 119.0 . . ?
C10 C9 C8 121.9(2) . . ?
C10 C9 H9 119.0 . . ?
C5 C10 H10 119.8 . . ?
C9 C10 C5 120.3(2) . . ?
C9 C10 H10 119.8 . . ?
N1 C11 C2 112.7(2) . . ?
N1 C11 H11A 109.1 . . ?
N1 C11 H11B 109.1 . . ?
C2 C11 H11A 109.1 . . ?
C2 C11 H11B 109.1 . . ?
H11A C11 H11B 107.8 . . ?
N1 C12 H12A 109.7 . . ?
N1 C12 H12B 109.7 . . ?
N1 C12 C13 109.9(2) . . ?
H12A C12 H12B 108.2 . . ?
C13 C12 H12A 109.7 . . ?
C13 C12 H12B 109.7 . . ?
N2 C13 C12 116.7(2) . . ?
N2 C13 C14 122.6(2) . . ?
C14 C13 C12 120.7(2) . . ?
C13 C14 H14 120.8 . . ?
C15 C14 C13 118.5(3) . . ?
C15 C14 H14 120.8 . . ?
C14 C15 H15 120.4 . . ?
C16 C15 C14 119.1(2) . . ?
C16 C15 H15 120.4 . . ?
C15 C16 H16 120.0 . . ?
C15 C16 C17 119.9(3) . . ?
C17 C16 H16 120.0 . . ?
N2 C17 C16 121.1(2) . . ?
N2 C17 C18 118.1(2) . . ?
C16 C17 C18 120.8(2) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N1 C22 H22A 108.9 . . ?
N1 C22 H22B 108.9 . . ?
N1 C22 C23 113.24(19) . . ?
H22A C22 H22B 107.7 . . ?
C23 C22 H22A 108.9 . . ?
C23 C22 H22B 108.9 . . ?
N3 C23 C22 117.0(2) . . ?
N3 C23 C24 123.5(3) . . ?
C24 C23 C22 119.4(2) . . ?
C23 C24 H24 120.7 . . ?
C25 C24 C23 118.7(3) . . ?
C25 C24 H24 120.7 . . ?
C24 C25 H25 120.6 . . ?
C24 C25 C26 118.7(3) . . ?
C26 C25 H25 120.6 . . ?
C25 C26 H26 119.8 . . ?
C25 C26 C27 120.5(3) . . ?
C27 C26 H26 119.8 . . ?
N3 C27 C26 121.2(2) . . ?
N3 C27 C28 118.4(2) . . ?
C26 C27 C28 120.4(2) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N4 C31 C8 111.45(19) . . ?
N4 C31 H31A 109.3 . . ?
N4 C31 H31B 109.3 . . ?
C8 C31 H31A 109.3 . . ?
C8 C31 H31B 109.3 . . ?
H31A C31 H31B 108.0 . . ?
N4 C32 H32A 109.8 . . ?
N4 C32 H32B 109.8 . . ?
N4 C32 C33 109.4(2) . . ?
H32A C32 H32B 108.2 . . ?
C33 C32 H32A 109.8 . . ?
C33 C32 H32B 109.8 . . ?
N5 C33 C32 116.5(2) . . ?
N5 C33 C34 122.4(2) . . ?
C34 C33 C32 121.2(2) . . ?
C33 C34 H34 120.6 . . ?
C35 C34 C33 118.8(3) . . ?
C35 C34 H34 120.6 . . ?
C34 C35 H35 120.5 . . ?
C36 C35 C34 118.9(2) . . ?
C36 C35 H35 120.5 . . ?
C35 C36 H36 119.9 . . ?
C35 C36 C37 120.2(3) . . ?
C37 C36 H36 119.9 . . ?
N5 C37 C36 120.7(2) . . ?
N5 C37 C38 117.1(2) . . ?
C36 C37 C38 122.1(2) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
N4 C42 H42A 109.2 . . ?
N4 C42 H42B 109.2 . . ?
N4 C42 C43 112.06(19) . . ?
H42A C42 H42B 107.9 . . ?
C43 C42 H42A 109.2 . . ?
C43 C42 H42B 109.2 . . ?
N6 C43 C42 116.4(2) . . ?
N6 C43 C44 123.1(2) . . ?
C44 C43 C42 120.5(2) . . ?
C43 C44 H44 120.7 . . ?
C43 C44 C45 118.5(3) . . ?
C45 C44 H44 120.7 . . ?
C44 C45 H45 120.4 . . ?
C46 C45 C44 119.1(2) . . ?
C46 C45 H45 120.4 . . ?
C45 C46 H46 120.0 . . ?
C45 C46 C47 120.1(3) . . ?
C47 C46 H46 120.0 . . ?
N6 C47 C46 121.0(2) . . ?
N6 C47 C48 119.6(2) . . ?
C46 C47 C48 119.4(2) . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
N65 C65 C66 178.4(4) . . ?
C65 C66 H66A 109.5 . . ?
C65 C66 H66B 109.5 . . ?
C65 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
N66 C67 C68 179.6(3) . . ?
C67 C68 H68A 109.5 . . ?
C67 C68 H68B 109.5 . . ?
C67 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C112 C107 O64 117.7(2) . . ?
C112 C107 C108 121.6(2) . . ?
C108 C107 O64 120.7(3) . . ?
C107 C112 H112 120.3 . . ?
C107 C112 C111 119.3(3) . . ?
C111 C112 H112 120.3 . . ?
C112 C111 H111 120.0 . . ?
C110 C111 C112 119.9(3) . . ?
C110 C111 H111 120.0 . . ?
C111 C110 H110 120.0 . . ?
C109 C110 C111 120.0(3) . . ?
C109 C110 H110 120.0 . . ?
C110 C109 H109 119.5 . . ?
C110 C109 C108 121.1(3) . . ?
C108 C109 H109 119.5 . . ?
C107 C108 C109 118.0(3) . . ?
C107 C108 H108 121.0 . . ?
C109 C108 H108 121.0 . . ?
C106 C101 O63 121.9(3) . . ?
C106 C101 C102 121.3(3) . . ?
C102 C101 O63 116.8(3) . . ?
C101 C106 H106 120.4 . . ?
C101 C106 C105 119.2(4) . . ?
C105 C106 H106 120.4 . . ?
C106 C105 H105 119.7 . . ?
C104 C105 C106 120.6(4) . . ?
C104 C105 H105 119.7 . . ?
C105 C104 H104 120.2 . . ?
C105 C104 C103 119.6(3) . . ?
C103 C104 H104 120.2 . . ?
C104 C103 H103 119.8 . . ?
C104 C103 C102 120.5(4) . . ?
C102 C103 H103 119.8 . . ?
C101 C102 C103 118.7(4) . . ?
C101 C102 H102 120.6 . . ?
C103 C102 H102 120.6 . . ?
O11 Cl1 O14 108.95(12) . . ?
O12 Cl1 O11 109.39(11) . . ?
O12 Cl1 O13 109.99(12) . . ?
O12 Cl1 O14 109.05(11) . . ?
O13 Cl1 O11 109.96(12) . . ?
O13 Cl1 O14 109.46(11) . . ?
Cl2B Cl2 O21 147.1(6) . . ?
Cl2B Cl2 O22 93.6(5) . . ?
Cl2B Cl2 O23 83.8(5) . . ?
Cl2B Cl2 O24 38.6(5) . . ?
O21 Cl2 O22 110.37(18) . . ?
O23 Cl2 O21 108.66(18) . . ?
O23 Cl2 O22 107.31(19) . . ?
O23 Cl2 O24 110.3(3) . . ?
O24 Cl2 O21 109.7(2) . . ?
O24 Cl2 O22 110.5(2) . . ?
Cl2 Cl2B O22 54.8(4) . . ?
Cl2 Cl2B O23 61.0(4) . . ?
Cl2 Cl2B O28 149.5(12) . . ?
Cl2C Cl2B O25 83.8(13) . . ?
Cl2C Cl2B O26 72.0(11) . . ?
Cl2C Cl2B O27 31.5(13) . . ?
Cl2C Cl2B O28 54.4(13) . . ?
O23 Cl2B O22 86.0(4) . . ?
O23 Cl2B O28 94.6(10) . . ?
O24 Cl2B Cl2 101.7(10) . . ?
O24 Cl2B O22 120.2(7) . . ?
O24 Cl2B O23 134.0(9) . . ?
O24 Cl2B O28 81.9(11) . . ?
O25 Cl2B O26 105.4(12) . . ?
O25 Cl2B O27 105.7(16) . . ?
O25 Cl2B O28 29.4(12) . . ?
O26 Cl2B O27 88.0(14) . . ?
O26 Cl2B O28 94.9(12) . . ?
O27 Cl2B O28 77.9(16) . . ?
O28 Cl2B O22 147.7(13) . . ?
Cl2B Cl2C O25 66.5(12) . . ?
Cl2B Cl2C O26 78.4(12) . . ?
Cl2B Cl2C O27 127(2) . . ?
Cl2B Cl2C O28 99.5(16) . . ?
O26 Cl2C O25 101.7(12) . . ?
O27 Cl2C O25 138.7(19) . . ?
O27 Cl2C O26 118.7(19) . . ?
O27 Cl2C O28 116(2) . . ?
O28 Cl2C O25 33.1(13) . . ?
O28 Cl2C O26 111.4(13) . . ?
Cl2 O22 Cl2B 31.5(3) . . ?
Cl2 O23 Cl2B 35.2(3) . . ?
Cl2 O24 O28 103.6(10) . . ?
Cl2B O24 Cl2 39.8(6) . . ?
Cl2B O24 O28 68.8(11) . . ?
Cl2B O25 Cl2C 29.8(6) . . ?
O28 O25 Cl2B 96(3) . . ?
O28 O25 Cl2C 66(3) . . ?
Cl2C O26 Cl2B 29.6(4) . . ?
Cl2C O27 Cl2B 21.5(9) . . ?
Cl2B O28 O24 29.3(6) . . ?
Cl2C O28 Cl2B 26.1(7) . . ?
O25 O28 Cl2B 55(2) . . ?
O25 O28 Cl2C 81(3) . . ?
N2S C3S C4S 178.5(7) . . ?
C3S C4S H4SA 109.5 . . ?
C3S C4S H4SB 109.5 . . ?
C3S C4S H4SC 109.5 . . ?
H4SA C4S H4SB 109.5 . . ?
H4SA C4S H4SC 109.5 . . ?
H4SB C4S H4SC 109.5 . . ?
N1S C1S C2S 178.7(6) . . ?
C1S C2S H2SA 105.7 . . ?
C1S C2S H2SB 110.4 . . ?
C1S C2S H2SC 111.4 . . ?
H2SA C2S H2SB 109.4 . . ?
H2SA C2S H2SC 110.0 . . ?
H2SB C2S H2SC 109.9 . . ?
N2SB C3SB C4SB 176(3) . . ?
C3SB C4SB H4SD 109.5 . . ?
C3SB C4SB H4SE 109.5 . . ?
C3SB C4SB H4SF 109.5 . . ?
H4SD C4SB H4SE 109.5 . . ?
H4SD C4SB H4SF 109.5 . . ?
H4SE C4SB H4SF 109.5 . . ?
N1SB C1SB C2SB 179.1 . . ?
C1SB C2SB H2SD 109.5 . . ?
C1SB C2SB H2SE 109.5 . . ?
C1SB C2SB H2SF 109.5 . . ?
H2SD C2SB H2SE 109.5 . . ?
H2SD C2SB H2SF 109.5 . . ?
H2SE C2SB H2SF 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ni1 O1 C1 C2 -43.4(3) . . . . ?
Ni1 O1 C1 C6 136.46(17) . . . . ?
Ni1 N1 C11 C2 -65.4(2) . . . . ?
Ni1 N1 C12 C13 44.4(2) . . . . ?
Ni1 N1 C22 C23 29.2(2) . . . . ?
Ni1 N2 C13 C12 -0.9(3) . . . . ?
Ni1 N2 C13 C14 177.9(2) . . . . ?
Ni1 N2 C17 C16 -176.69(18) . . . . ?
Ni1 N2 C17 C18 4.3(3) . . . . ?
Ni1 N3 C23 C22 19.6(2) . . . . ?
Ni1 N3 C23 C24 -164.0(2) . . . . ?
Ni1 N3 C27 C26 160.51(18) . . . . ?
Ni1 N3 C27 C28 -19.5(3) . . . . ?
Ni2 O3 C7 C6 128.73(17) . . . . ?
Ni2 O3 C7 C8 -49.7(3) . . . . ?
Ni2 N4 C31 C8 -63.6(2) . . . . ?
Ni2 N4 C32 C33 42.6(2) . . . . ?
Ni2 N4 C42 C43 34.3(2) . . . . ?
Ni2 N5 C33 C32 -10.3(3) . . . . ?
Ni2 N5 C33 C34 171.6(2) . . . . ?
Ni2 N5 C37 C36 -169.77(18) . . . . ?
Ni2 N5 C37 C38 14.1(3) . . . . ?
Ni2 N6 C43 C42 23.9(2) . . . . ?
Ni2 N6 C43 C44 -159.10(19) . . . . ?
Ni2 N6 C47 C46 152.48(18) . . . . ?
Ni2 N6 C47 C48 -28.9(3) . . . . ?
P1 O64 C107 C112 -113.8(2) . . . . ?
P1 O64 C107 C108 69.5(3) . . . . ?
P1 O63 C101 C106 51.6(3) . . . . ?
P1 O63 C101 C102 -129.6(3) . . . . ?
O1 C1 C2 C3 -176.1(2) . . . . ?
O1 C1 C2 C11 1.7(3) . . . . ?
O1 C1 C6 C5 175.9(2) . . . . ?
O1 C1 C6 C7 -2.4(3) . . . . ?
O3 C7 C8 C9 -179.8(2) . . . . ?
O3 C7 C8 C31 3.0(3) . . . . ?
O61 P1 O62 Ni2 37.5(3) . . . . ?
O61 P1 O64 C107 44.5(2) . . . . ?
O61 P1 O63 C101 174.4(2) . . . . ?
O62 P1 O61 Ni1 52.5(2) . . . . ?
O62 P1 O64 C107 176.97(19) . . . . ?
O62 P1 O63 C101 40.9(2) . . . . ?
O64 P1 O61 Ni1 175.28(18) . . . . ?
O64 P1 O62 Ni2 -86.6(2) . . . . ?
O64 P1 O63 C101 -71.1(2) . . . . ?
O64 C107 C112 C111 -178.7(2) . . . . ?
O64 C107 C108 C109 178.1(2) . . . . ?
O63 P1 O61 Ni1 -72.9(2) . . . . ?
O63 P1 O62 Ni2 162.1(2) . . . . ?
O63 P1 O64 C107 -68.8(2) . . . . ?
O63 C101 C106 C105 177.8(3) . . . . ?
O63 C101 C102 C103 -178.2(3) . . . . ?
N1 C12 C13 N2 -29.5(3) . . . . ?
N1 C12 C13 C14 151.7(2) . . . . ?
N1 C22 C23 N3 -34.2(3) . . . . ?
N1 C22 C23 C24 149.3(2) . . . . ?
N2 C13 C14 C15 -0.6(4) . . . . ?
N3 C23 C24 C25 -0.4(4) . . . . ?
N4 C32 C33 N5 -21.9(3) . . . . ?
N4 C32 C33 C34 156.2(2) . . . . ?
N4 C42 C43 N6 -41.0(3) . . . . ?
N4 C42 C43 C44 141.9(2) . . . . ?
N5 C33 C34 C35 0.4(4) . . . . ?
N6 C43 C44 C45 1.4(4) . . . . ?
C1 C2 C3 C4 -1.1(4) . . . . ?
C1 C2 C11 N1 57.2(3) . . . . ?
C1 C6 C7 O3 -1.3(3) . . . . ?
C1 C6 C7 C8 177.2(2) . . . . ?
C2 C1 C6 C5 -4.3(3) . . . . ?
C2 C1 C6 C7 177.5(2) . . . . ?
C2 C3 C4 C5 -1.7(4) . . . . ?
C3 C2 C11 N1 -125.1(2) . . . . ?
C3 C4 C5 C6 1.4(4) . . . . ?
C3 C4 C5 C10 -178.3(3) . . . . ?
C4 C5 C6 C1 1.5(3) . . . . ?
C4 C5 C6 C7 179.7(2) . . . . ?
C4 C5 C10 C9 -179.0(3) . . . . ?
C5 C6 C7 O3 -179.5(2) . . . . ?
C5 C6 C7 C8 -1.0(3) . . . . ?
C6 C1 C2 C3 4.1(3) . . . . ?
C6 C1 C2 C11 -178.1(2) . . . . ?
C6 C5 C10 C9 1.3(4) . . . . ?
C6 C7 C8 C9 1.8(3) . . . . ?
C6 C7 C8 C31 -175.4(2) . . . . ?
C7 C8 C9 C10 -1.1(4) . . . . ?
C7 C8 C31 N4 59.1(3) . . . . ?
C8 C9 C10 C5 -0.5(4) . . . . ?
C9 C8 C31 N4 -118.1(2) . . . . ?
C10 C5 C6 C1 -178.8(2) . . . . ?
C10 C5 C6 C7 -0.5(3) . . . . ?
C11 N1 C12 C13 165.5(2) . . . . ?
C11 N1 C22 C23 -95.0(2) . . . . ?
C11 C2 C3 C4 -178.9(2) . . . . ?
C12 N1 C11 C2 177.5(2) . . . . ?
C12 N1 C22 C23 144.6(2) . . . . ?
C12 C13 C14 C15 178.2(3) . . . . ?
C13 N2 C17 C16 0.5(3) . . . . ?
C13 N2 C17 C18 -178.5(2) . . . . ?
C13 C14 C15 C16 0.3(4) . . . . ?
C14 C15 C16 C17 0.3(4) . . . . ?
C15 C16 C17 N2 -0.8(4) . . . . ?
C15 C16 C17 C18 178.3(2) . . . . ?
C17 N2 C13 C12 -178.6(2) . . . . ?
C17 N2 C13 C14 0.2(4) . . . . ?
C22 N1 C11 C2 56.4(3) . . . . ?
C22 N1 C12 C13 -72.3(3) . . . . ?
C22 C23 C24 C25 175.9(2) . . . . ?
C23 N3 C27 C26 -0.6(3) . . . . ?
C23 N3 C27 C28 179.4(2) . . . . ?
C23 C24 C25 C26 -0.3(4) . . . . ?
C24 C25 C26 C27 0.5(4) . . . . ?
C25 C26 C27 N3 -0.1(4) . . . . ?
C25 C26 C27 C28 180.0(2) . . . . ?
C27 N3 C23 C22 -175.6(2) . . . . ?
C27 N3 C23 C24 0.8(3) . . . . ?
C31 N4 C32 C33 164.83(19) . . . . ?
C31 N4 C42 C43 -89.6(2) . . . . ?
C31 C8 C9 C10 176.1(2) . . . . ?
C32 N4 C31 C8 178.68(19) . . . . ?
C32 N4 C42 C43 149.0(2) . . . . ?
C32 C33 C34 C35 -177.6(2) . . . . ?
C33 N5 C37 C36 4.5(3) . . . . ?
C33 N5 C37 C38 -171.6(2) . . . . ?
C33 C34 C35 C36 2.1(4) . . . . ?
C34 C35 C36 C37 -1.3(4) . . . . ?
C35 C36 C37 N5 -2.1(4) . . . . ?
C35 C36 C37 C38 173.9(3) . . . . ?
C37 N5 C33 C32 174.4(2) . . . . ?
C37 N5 C33 C34 -3.7(3) . . . . ?
C42 N4 C31 C8 56.4(2) . . . . ?
C42 N4 C32 C33 -72.5(2) . . . . ?
C42 C43 C44 C45 178.3(2) . . . . ?
C43 N6 C47 C46 -2.6(3) . . . . ?
C43 N6 C47 C48 176.0(2) . . . . ?
C43 C44 C45 C46 -1.7(4) . . . . ?
C44 C45 C46 C47 -0.1(4) . . . . ?
C45 C46 C47 N6 2.3(4) . . . . ?
C45 C46 C47 C48 -176.3(2) . . . . ?
C47 N6 C43 C42 -176.3(2) . . . . ?
C47 N6 C43 C44 0.8(3) . . . . ?
C107 C112 C111 C110 1.2(5) . . . . ?
C112 C107 C108 C109 1.5(4) . . . . ?
C112 C111 C110 C109 0.2(5) . . . . ?
C111 C110 C109 C108 -0.6(5) . . . . ?
C110 C109 C108 C107 -0.2(4) . . . . ?
C108 C107 C112 C111 -2.0(4) . . . . ?
C101 C106 C105 C104 -0.2(5) . . . . ?
C106 C101 C102 C103 0.7(5) . . . . ?
C106 C105 C104 C103 1.6(6) . . . . ?
C105 C104 C103 C102 -1.9(6) . . . . ?
C104 C103 C102 C101 0.7(6) . . . . ?
C102 C101 C106 C105 -1.0(5) . . . . ?
Cl2 Cl2B O24 O28 149.3(13) . . . . ?
Cl2 Cl2B O28 O24 -99(3) . . . . ?
Cl2 O24 O28 Cl2B 19.6(9) . . . . ?
Cl2B Cl2 O24 O28 -29.3(12) . . . . ?
Cl2B Cl2C O25 O28 177(3) . . . . ?
Cl2B Cl2C O28 O25 -3(3) . . . . ?
Cl2B O25 O28 Cl2C 1.5(15) . . . . ?
Cl2C Cl2B O25 O28 -3(3) . . . . ?
Cl2C Cl2B O28 O25 177(3) . . . . ?
Cl2C O25 O28 Cl2B -1.5(16) . . . . ?
O21 Cl2 Cl2B O22 -137.8(7) . . . . ?
O21 Cl2 Cl2B O23 115.1(7) . . . . ?
O21 Cl2 Cl2B O24 -19.0(12) . . . . ?
O21 Cl2 Cl2B O28 75(3) . . . . ?
O21 Cl2 O22 Cl2B 157.1(5) . . . . ?
O21 Cl2 O23 Cl2B -148.8(5) . . . . ?
O21 Cl2 O24 Cl2B 169.2(8) . . . . ?
O21 Cl2 O24 O28 139.8(10) . . . . ?
O22 Cl2 Cl2B O23 -107.04(19) . . . . ?
O22 Cl2 Cl2B O24 118.8(7) . . . . ?
O22 Cl2 Cl2B O28 -147(2) . . . . ?
O22 Cl2 O23 Cl2B 91.9(5) . . . . ?
O22 Cl2 O24 Cl2B -69.0(8) . . . . ?
O22 Cl2 O24 O28 -98.3(11) . . . . ?
O22 Cl2B O23 Cl2 -51.6(3) . . . . ?
O22 Cl2B O24 Cl2 56.0(6) . . . . ?
O22 Cl2B O24 O28 -154.8(14) . . . . ?
O22 Cl2B O28 O24 136.4(19) . . . . ?
O23 Cl2 Cl2B O22 107.04(19) . . . . ?
O23 Cl2 Cl2B O24 -134.2(7) . . . . ?
O23 Cl2 Cl2B O28 -40(2) . . . . ?
O23 Cl2 O22 Cl2B -84.6(5) . . . . ?
O23 Cl2 O24 Cl2B 49.5(8) . . . . ?
O23 Cl2 O24 O28 20.2(11) . . . . ?
O23 Cl2B O22 Cl2 57.0(4) . . . . ?
O23 Cl2B O24 Cl2 -60.7(10) . . . . ?
O23 Cl2B O24 O28 88.5(14) . . . . ?
O23 Cl2B O28 O24 -133.8(9) . . . . ?
O24 Cl2 Cl2B O22 -118.8(7) . . . . ?
O24 Cl2 Cl2B O23 134.2(7) . . . . ?
O24 Cl2 Cl2B O28 94(3) . . . . ?
O24 Cl2 O22 Cl2B 35.7(5) . . . . ?
O24 Cl2 O23 Cl2B -28.5(5) . . . . ?
O24 Cl2B O22 Cl2 -82.9(11) . . . . ?
O24 Cl2B O23 Cl2 77.7(12) . . . . ?
O25 Cl2B Cl2C O26 -108.4(11) . . . . ?
O25 Cl2B Cl2C O27 134(2) . . . . ?
O25 Cl2B Cl2C O28 1.7(17) . . . . ?
O25 Cl2B O26 Cl2C 78.0(14) . . . . ?
O25 Cl2B O27 Cl2C -48(2) . . . . ?
O25 Cl2B O28 Cl2C -177(3) . . . . ?
O25 Cl2C O26 Cl2B -62.7(12) . . . . ?
O25 Cl2C O27 Cl2B 96(3) . . . . ?
O25 Cl2C O28 Cl2B 3(3) . . . . ?
O26 Cl2B Cl2C O25 108.4(11) . . . . ?
O26 Cl2B Cl2C O27 -117(2) . . . . ?
O26 Cl2B Cl2C O28 110.1(14) . . . . ?
O26 Cl2B O25 Cl2C -69.4(12) . . . . ?
O26 Cl2B O25 O28 -72(3) . . . . ?
O26 Cl2B O27 Cl2C 58(2) . . . . ?
O26 Cl2B O28 Cl2C -63.7(13) . . . . ?
O26 Cl2B O28 O25 113(3) . . . . ?
O26 Cl2C O25 Cl2B 71.7(12) . . . . ?
O26 Cl2C O25 O28 -111(3) . . . . ?
O26 Cl2C O27 Cl2B -97(2) . . . . ?
O26 Cl2C O28 Cl2B 81.2(14) . . . . ?
O26 Cl2C O28 O25 78(3) . . . . ?
O27 Cl2B Cl2C O25 -134(2) . . . . ?
O27 Cl2B Cl2C O26 117(2) . . . . ?
O27 Cl2B Cl2C O28 -133(3) . . . . ?
O27 Cl2B O25 Cl2C 22.9(13) . . . . ?
O27 Cl2B O25 O28 20(3) . . . . ?
O27 Cl2B O26 Cl2C -27.6(13) . . . . ?
O27 Cl2B O28 Cl2C 23.2(14) . . . . ?
O27 Cl2B O28 O25 -160(3) . . . . ?
O27 Cl2C O25 Cl2B -120(3) . . . . ?
O27 Cl2C O25 O28 57(4) . . . . ?
O27 Cl2C O26 Cl2B 126(2) . . . . ?
O27 Cl2C O28 Cl2B -139(2) . . . . ?
O27 Cl2C O28 O25 -142(3) . . . . ?
O28 Cl2B Cl2C O25 -1.7(17) . . . . ?
O28 Cl2B Cl2C O26 -110.1(14) . . . . ?
O28 Cl2B Cl2C O27 133(3) . . . . ?
O28 Cl2B O22 Cl2 149(2) . . . . ?
O28 Cl2B O23 Cl2 160.8(13) . . . . ?
O28 Cl2B O24 Cl2 -149.3(13) . . . . ?
O28 Cl2B O25 Cl2C 3(3) . . . . ?
O28 Cl2B O26 Cl2C 50.0(13) . . . . ?
O28 Cl2B O27 Cl2C -38(2) . . . . ?
O28 Cl2C O25 Cl2B -177(3) . . . . ?
O28 Cl2C O26 Cl2B -95.8(18) . . . . ?
O28 Cl2C O27 Cl2B 126(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
