# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2014

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#
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#                                CCDC 
# 
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# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
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#  fide research purposes only. It may contain copyright material
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data_2

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C314 H589 N96 Ni32 O224 S11'
_chemical_formula_weight         11525.16

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'
N N 0.0311 0.0180 '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'
S S 0.3331 0.5567 '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'

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

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

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

_cell_length_a                   20.5225(8)
_cell_length_b                   39.0486(5)
_cell_length_c                   39.0923(4)
_cell_angle_alpha                119.8440(10)
_cell_angle_beta                 91.894(2)
_cell_angle_gamma                102.976(2)
_cell_volume                     26087.7(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    32695
_cell_measurement_theta_min      3.5480
_cell_measurement_theta_max      51.2760

_exptl_crystal_description       plate
_exptl_crystal_colour            bluish
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.467
_exptl_crystal_F_000             12018
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_exptl_absorpt_coefficient_mu    2.456
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.83709
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.5594
_diffrn_reflns_number            123628
_diffrn_reflns_av_unetI/netI     0.0918
_diffrn_reflns_av_R_equivalents  0.0564
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_theta_min         3.132
_diffrn_reflns_theta_max         51.362
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measured_fraction_theta_full 0.591
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_Laue_measured_fraction_full 0.591
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_point_group_measured_fraction_full 0.591
_reflns_number_total             55850
_reflns_number_gt                37230
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         55850
_refine_ls_number_parameters     5723
_refine_ls_number_restraints     90
_refine_ls_R_factor_all          0.2198
_refine_ls_R_factor_gt           0.1773
_refine_ls_wR_factor_ref         0.5025
_refine_ls_wR_factor_gt          0.4747
_refine_ls_goodness_of_fit_ref   1.883
_refine_ls_restrained_S_all      1.882
_refine_ls_shift/su_max          0.180
_refine_ls_shift/su_mean         0.007

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 0.10143(19) 0.95383(10) 0.20909(10) 0.0609(10) Uani 1 1 d . . . . .
Ni2 Ni 0.22686(18) 0.92654(9) 0.17303(8) 0.0543(9) Uani 1 1 d . . . . .
Ni3 Ni 0.18016(17) 0.91486(9) 0.24261(9) 0.0513(9) Uani 1 1 d . . . . .
Ni4 Ni 0.24578(17) 1.00203(9) 0.25757(9) 0.0537(9) Uani 1 1 d . . . . .
Ni5 Ni 0.69731(18) 0.92458(9) 0.24930(9) 0.0525(9) Uani 1 1 d . . . . .
Ni6 Ni 0.80159(18) 0.93844(11) 0.31779(10) 0.0610(10) Uani 1 1 d . . . . .
Ni7 Ni 0.64706(16) 0.90311(9) 0.31210(8) 0.0465(8) Uani 1 1 d . . . . .
Ni8 Ni 0.70661(17) 0.99470(9) 0.33686(9) 0.0501(9) Uani 1 1 d . . . . .
Ni9 Ni 0.1002(3) 0.68895(17) 0.73671(14) 0.1066(17) Uani 1 1 d . . . . .
Ni10 Ni 0.1772(2) 0.67374(12) 0.66535(11) 0.0746(12) Uani 1 1 d . . . . .
Ni11 Ni 0.2426(2) 0.67556(12) 0.73899(11) 0.0763(12) Uani 1 1 d . . . . .
Ni12 Ni 0.2276(3) 0.75644(13) 0.74757(12) 0.0925(15) Uani 1 1 d . . . . .
Ni13 Ni 0.63954(19) 0.72884(9) 0.59517(9) 0.0583(10) Uani 1 1 d . . . . .
Ni14 Ni 0.7006(2) 0.72157(10) 0.66421(9) 0.0647(11) Uani 1 1 d . . . . .
Ni15 Ni 0.7945(2) 0.76706(12) 0.62973(11) 0.0784(12) Uani 1 1 d . . . . .
Ni16 Ni 0.6896(2) 0.80618(10) 0.68020(9) 0.0695(11) Uani 1 1 d . . . . .
Ni17 Ni 0.25793(16) 0.29236(9) 0.64168(8) 0.0494(9) Uani 1 1 d . . . . .
Ni18 Ni 0.38679(16) 0.27034(8) 0.60812(8) 0.0435(8) Uani 1 1 d . . . . .
Ni19 Ni 0.38456(15) 0.31033(9) 0.69899(8) 0.0408(8) Uani 1 1 d . . . . .
Ni20 Ni 0.38685(16) 0.36158(9) 0.65887(8) 0.0415(8) Uani 1 1 d . . . . .
Ni21 Ni 0.89320(18) 0.35479(12) 0.66721(10) 0.0644(10) Uani 1 1 d . . . . .
Ni22 Ni 0.89288(18) 0.44609(12) 0.70910(12) 0.0695(11) Uani 1 1 d . . . . .
Ni23 Ni 0.88885(17) 0.40298(11) 0.75841(10) 0.0594(9) Uani 1 1 d . . . . .
Ni24 Ni 1.01751(19) 0.42273(13) 0.72886(12) 0.0771(12) Uani 1 1 d . . . . .
Ni25 Ni 0.20713(16) 0.54963(10) 0.85567(9) 0.0551(9) Uani 1 1 d . . . . .
Ni26 Ni 0.36193(15) 0.55906(9) 0.86437(8) 0.0414(8) Uani 1 1 d . . . . .
Ni27 Ni 0.29940(16) 0.61074(9) 0.93827(8) 0.0470(8) Uani 1 1 d . . . . .
Ni28 Ni 0.30842(17) 0.62967(9) 0.87016(8) 0.0494(9) Uani 1 1 d . . . . .
Ni29 Ni 0.82101(17) 0.75590(10) 1.00112(9) 0.0566(9) Uani 1 1 d . . . . .
Ni30 Ni 0.77073(19) 0.82414(10) 0.99759(9) 0.0627(10) Uani 1 1 d . . . . .
Ni31 Ni 0.75752(16) 0.81378(9) 1.07024(8) 0.0495(9) Uani 1 1 d . . . . .
Ni32 Ni 0.89860(18) 0.84793(11) 1.05829(9) 0.0639(10) Uani 1 1 d . . . . .
S1 S 0.4522(3) 0.94512(14) 0.25936(13) 0.0456(12) Uani 1 1 d . . . . .
S2 S 0.4474(4) 0.72923(17) 0.68423(15) 0.0665(17) Uani 1 1 d . . . . .
S3 S 0.6377(3) 0.35677(15) 0.68272(14) 0.0479(13) Uani 1 1 d . . . . .
S4 S 0.5531(3) 0.69920(14) 0.95636(13) 0.0466(13) Uani 1 1 d . . . . .
S5 S 0.0681(6) 0.5636(5) 0.8239(5) 0.188(5) Uani 1 1 d . . . . .
S6 S 0.8796(6) 0.8793(3) 1.1476(3) 0.144(4) Uani 1 1 d . . . . .
S7 S 1.0352(5) 0.4204(3) 0.8119(3) 0.119(3) Uani 1 1 d . . . . .
S8 S 0.2433(4) 0.1785(2) 0.45055(18) 0.088(2) Uani 1 1 d . . . . .
S9 S 0.2351(5) 0.2063(3) 0.7462(3) 0.113(3) Uani 1 1 d . . . . .
S10 S 0.2494(3) 0.48048(19) 0.72071(17) 0.0749(18) Uani 1 1 d . . . . .
S11 S 1.1153(11) 0.8819(8) 1.0203(5) 0.289(10) Uani 1 1 d . . . . .
O1 O 0.0755(8) 1.0101(4) 0.2346(4) 0.078(4) Uani 1 1 d . . . . .
O2 O 0.0522(7) 0.9352(4) 0.1518(4) 0.072(4) Uani 1 1 d . . . . .
O3 O 0.0120(8) 0.9285(4) 0.2232(5) 0.088(5) Uani 1 1 d . . . . .
O4 O 0.2043(8) 1.0542(4) 0.2768(4) 0.074(4) Uani 1 1 d . . . . .
O5 O 0.1937(8) 0.9790(5) 0.2013(5) 0.067(4) Uani 1 1 d . . . . .
O6 O 0.1546(7) 0.9689(4) 0.2608(4) 0.059(4) Uani 1 1 d . . . . .
O7 O 0.1376(7) 0.9048(4) 0.1889(4) 0.059(4) Uani 1 1 d . . . . .
O8 O 0.0832(7) 0.8880(4) 0.2493(4) 0.066(4) Uani 1 1 d . . . . .
O9 O 0.1639(9) 0.9077(5) 0.1181(4) 0.090(5) Uani 1 1 d . . . . .
O10 O 0.2643(7) 0.9455(3) 0.2312(3) 0.055(4) Uani 1 1 d . . . . .
O11 O 0.6368(6) 0.9420(3) 0.2917(3) 0.040(3) Uani 1 1 d . . . . .
O12 O 0.6727(7) 0.8660(4) 0.3332(4) 0.054(3) Uani 1 1 d . . . . .
O13 O 0.7216(6) 0.8929(4) 0.2756(3) 0.047(3) Uani 1 1 d . . . . .
O14 O 0.7277(6) 0.9534(4) 0.3511(4) 0.052(3) Uani 1 1 d . . . . .
O15 O 0.7783(7) 0.9104(4) 0.2156(4) 0.075(4) Uani 1 1 d . . . . .
O16 O 0.7715(7) 0.9727(4) 0.2977(4) 0.061(4) Uani 1 1 d . . . . .
O17 O 0.7927(7) 1.0412(4) 0.3801(4) 0.062(4) Uani 1 1 d . . . . .
O18 O 0.8763(8) 0.9902(5) 0.3640(4) 0.077(4) Uani 1 1 d . . . . .
O19 O 0.8749(8) 0.9253(5) 0.2798(5) 0.089(5) Uani 1 1 d . . . . .
O20 O 0.8321(8) 0.9026(5) 0.3392(5) 0.090(5) Uani 1 1 d . . . . .
O21 O 0.3696(8) 0.6982(4) 0.0936(4) 0.068(4) Uani 1 1 d . . . . .
O22 O 0.2887(9) 0.6819(4) 0.1732(4) 0.074(5) Uani 1 1 d . . . . .
O23 O 0.4101(8) 1.0416(5) 0.4929(4) 0.078(5) Uani 1 1 d . . . . .
O24 O 0.4966(9) 1.1660(4) 0.4984(4) 0.077(5) Uani 1 1 d . . . . .
O25 O 0.0046(11) 0.6551(7) 0.6998(6) 0.130(7) Uani 1 1 d . . . . .
O26 O 0.0566(11) 0.7352(7) 0.7749(5) 0.128(8) Uani 1 1 d . . . . .
O27 O 0.0731(10) 0.6587(7) 0.7678(6) 0.120(7) Uani 1 1 d . . . . .
O28 O 0.0800(9) 0.6380(6) 0.6255(5) 0.102(6) Uani 1 1 d . . . . .
O29 O 0.1345(9) 0.7170(5) 0.7066(5) 0.092(5) Uani 1 1 d . . . . .
O30 O 0.1505(9) 0.6484(6) 0.7007(5) 0.090(5) Uani 1 1 d . . . . .
O31 O 0.1719(12) 0.7967(7) 0.7847(5) 0.140(9) Uani 1 1 d . . . . .
O32 O 0.1939(8) 0.7191(5) 0.7711(4) 0.081(5) Uani 1 1 d . . . . .
O33 O 0.1991(9) 0.6438(6) 0.7693(5) 0.094(6) Uani 1 1 d . . . . .
O34 O 0.2616(8) 0.7079(4) 0.7096(4) 0.073(4) Uani 1 1 d . . . . .
O35 O 0.6296(8) 0.7463(4) 0.6538(3) 0.062(4) Uani 1 1 d . . . . .
O36 O 0.7882(8) 0.7019(5) 0.6714(4) 0.079(5) Uani 1 1 d . . . . .
O37 O 0.7664(8) 0.7785(4) 0.6825(4) 0.066(4) Uani 1 1 d . . . . .
O38 O 0.7709(10) 0.8611(4) 0.7023(5) 0.102(6) Uani 1 1 d . . . . .
O39 O 0.7199(7) 0.7127(4) 0.6093(4) 0.058(4) Uani 1 1 d . . . . .
O40 O 0.7104(8) 0.7857(4) 0.6238(3) 0.066(4) Uani 1 1 d . . . . .
O41 O 0.6632(7) 0.7152(4) 0.5380(4) 0.066(4) Uani 1 1 d . . . . .
O42 O 0.8201(9) 0.7557(6) 0.5745(6) 0.104(6) Uani 1 1 d . . . . .
O43 O 0.8652(10) 0.8255(6) 0.6550(5) 0.111(7) Uani 1 1 d . . . . .
O44 O 0.8768(8) 0.7456(6) 0.6394(6) 0.105(6) Uani 1 1 d . . . . .
O45 O 0.6170(11) 0.8510(5) 0.9168(4) 0.093(6) Uani 1 1 d . . . . .
O46 O 0.5912(14) 0.9546(6) 0.9207(5) 0.136(9) Uani 1 1 d . . . . .
O226 O 0.3540(11) 0.8665(5) 0.5953(4) 0.086(6) Uani 1 1 d . . . . .
O48 O 0.2765(9) 0.7648(4) 0.4980(4) 0.083(5) Uani 1 1 d . . . . .
O49 O 0.4084(8) 0.4845(4) 0.5468(4) 0.069(4) Uani 1 1 d . . . . .
O50 O 0.4953(8) 0.5014(4) 0.6673(4) 0.065(4) Uani 1 1 d . . . . .
O51 O 0.1966(7) 0.2424(4) 0.5872(4) 0.076(4) Uani 1 1 d . . . . .
O52 O 0.1944(7) 0.2721(5) 0.6730(4) 0.074(4) Uani 1 1 d . . . . .
O53 O 0.1973(7) 0.3306(4) 0.6442(4) 0.069(4) Uani 1 1 d . . . . .
O54 O 0.3125(7) 0.3913(4) 0.6540(3) 0.059(4) Uani 1 1 d . . . . .
O55 O 0.3222(6) 0.3403(4) 0.6892(3) 0.045(3) Uani 1 1 d . . . . .
O56 O 0.3240(6) 0.3074(4) 0.6111(3) 0.049(3) Uani 1 1 d . . . . .
O57 O 0.3096(7) 0.2957(4) 0.7308(3) 0.054(3) Uani 1 1 d . . . . .
O58 O 0.3256(6) 0.2622(4) 0.6448(3) 0.043(3) Uani 1 1 d . . . . .
O59 O 0.3159(7) 0.2183(3) 0.5586(3) 0.055(4) Uani 1 1 d . . . . .
O60 O 0.4364(6) 0.3229(3) 0.6612(3) 0.039(3) Uani 1 1 d . . . . .
O61 O 0.8375(7) 0.3915(4) 0.7048(4) 0.058(4) Uani 1 1 d . . . . .
O62 O 0.9679(8) 0.3272(6) 0.6347(5) 0.090(5) Uani 1 1 d . . . . .
O63 O 0.9507(7) 0.3729(4) 0.7208(4) 0.065(4) Uani 1 1 d . . . . .
O64 O 0.9552(7) 0.4110(4) 0.6796(4) 0.070(4) Uani 1 1 d . . . . .
O65 O 0.9505(7) 0.4517(4) 0.7579(4) 0.068(4) Uani 1 1 d . . . . .
O66 O 0.9655(9) 0.4995(5) 0.7161(6) 0.099(6) Uani 1 1 d . . . . .
O67 O 1.0839(7) 0.4769(6) 0.7390(6) 0.100(6) Uani 1 1 d . . . . .
O68 O 1.0845(7) 0.3915(5) 0.6939(5) 0.098(6) Uani 1 1 d . . . . .
O69 O 0.9618(7) 0.4158(5) 0.8082(4) 0.074(4) Uani 1 1 d . . . . .
O70 O 1.0672(10) 0.4304(7) 0.7795(6) 0.114(6) Uani 1 1 d . . . . .
O71 O 1.0486(15) 0.3763(8) 0.7971(8) 0.178(10) Uani 1 1 d . . . . .
O72 O 1.0691(14) 0.4451(9) 0.8522(5) 0.183(12) Uani 1 1 d . . . . .
O73 O 0.6359(9) 0.0939(4) 0.5410(4) 0.075(5) Uani 1 1 d . . . . .
O74 O 0.6464(8) 0.1448(4) 0.6656(4) 0.069(4) Uani 1 1 d . . . . .
O75 O 0.6225(7) 0.4774(4) 0.9450(3) 0.054(4) Uani 1 1 d . . . . .
O76 O 0.6453(9) 0.5558(4) 0.8952(4) 0.088(5) Uani 1 1 d . . . . .
O77 O 0.6380(8) 0.4974(4) 0.5593(4) 0.071(4) Uani 1 1 d . . . . .
O78 O 0.6544(9) 0.3740(4) 0.4858(4) 0.077(5) Uani 1 1 d . . . . .
O79 O 0.0379(16) 0.565(2) 0.7849(14) 0.46(5) Uani 1 1 d . . . . .
O80 O 0.0231(12) 0.5368(8) 0.8311(8) 0.168(11) Uani 1 1 d . . . . .
O81 O 0.1356(7) 0.5537(5) 0.8186(4) 0.078(5) Uani 1 1 d . . . . .
O82 O 0.1271(7) 0.5310(5) 0.8817(4) 0.076(5) Uani 1 1 d . . . . .
O83 O 0.1885(7) 0.4861(4) 0.8131(4) 0.073(4) Uani 1 1 d . . . . .
O84 O 0.3395(6) 0.4957(4) 0.8209(3) 0.052(3) Uani 1 1 d . . . . .
O85 O 0.2805(6) 0.5500(4) 0.8923(3) 0.047(3) Uani 1 1 d . . . . .
O86 O 0.2891(6) 0.5662(4) 0.8332(3) 0.048(3) Uani 1 1 d . . . . .
O87 O 0.2123(7) 0.5913(4) 0.9596(4) 0.066(4) Uani 1 1 d . . . . .
O88 O 0.2329(6) 0.6099(4) 0.8968(3) 0.049(3) Uani 1 1 d . . . . .
O89 O 0.2237(7) 0.6282(4) 0.8334(4) 0.062(4) Uani 1 1 d . . . . .
O90 O 0.3690(6) 0.6202(3) 0.9052(3) 0.042(3) Uani 1 1 d . . . . .
O91 O 0.7352(6) 0.7776(3) 1.0097(3) 0.048(3) Uani 1 1 d . . . . .
O92 O 0.9212(7) 0.7479(4) 1.0037(4) 0.071(4) Uani 1 1 d . . . . .
O93 O 0.8627(7) 0.8080(4) 0.9990(4) 0.063(4) Uani 1 1 d . . . . .
O94 O 0.8488(6) 0.7980(4) 1.0604(3) 0.049(3) Uani 1 1 d . . . . .
O95 O 0.8304(9) 0.8767(4) 0.9951(4) 0.087(5) Uani 1 1 d . . . . .
O96 O 0.8069(7) 0.8576(4) 1.0581(3) 0.054(4) Uani 1 1 d . . . . .
O97 O 0.8042(7) 0.8567(4) 1.1322(4) 0.066(4) Uani 1 1 d . . . . .
O98 O 0.9461(8) 0.8983(5) 1.0519(4) 0.092(6) Uani 1 1 d . . . . .
O99 O 0.9912(8) 0.8346(5) 1.0595(4) 0.089(5) Uani 1 1 d . . . . .
O100 O 0.9223(7) 0.8873(4) 1.1204(4) 0.072(4) Uani 1 1 d . . . . .
O101 O 0.853(4) 0.927(3) 1.187(3) 0.54(5) Uiso 1 1 d . . . . .
O102 O 0.9162(11) 0.8505(8) 1.1582(7) 0.138(8) Uani 1 1 d . . . . .
O103 O 0.9678(11) 0.8216(7) 1.1448(6) 0.112(7) Uani 1 1 d . . . . .
O104 O 0.917(2) 0.7758(17) 1.1155(12) 0.266(19) Uani 1 1 d . . . . .
O105 O 1.0275(8) 0.8317(5) 1.1258(5) 0.086(5) Uani 1 1 d . . . . .
O106 O 0.9952(16) 0.8240(13) 1.1800(15) 0.28(2) Uani 1 1 d . . . . .
O107 O 0.6403(7) 0.6376(4) 0.7326(4) 0.057(4) Uani 1 1 d . . . . .
O108 O 0.7225(7) 0.5595(4) 0.7404(4) 0.064(4) Uani 1 1 d . . . . .
O109 O 0.6013(8) 0.5747(5) 1.0674(4) 0.076(4) Uani 1 1 d . . . . .
O110 O 0.5181(8) 0.6701(4) 1.1665(3) 0.064(4) Uani 1 1 d . . . . .
O111 O 0.3757(8) 0.8850(4) 1.0633(4) 0.065(4) Uani 1 1 d . . . . .
O112 O 0.4038(12) 0.8994(4) 0.9666(4) 0.097(6) Uani 1 1 d . . . . .
O113 O 0.4722(8) 0.9906(4) 0.2891(4) 0.081(5) Uani 1 1 d . . . . .
O114 O 0.3821(9) 0.9278(4) 0.2552(4) 0.080(5) Uani 1 1 d . . . . .
O115 O 0.4647(8) 0.9377(5) 0.2183(4) 0.071(4) Uani 1 1 d . . . . .
O116 O 0.4895(9) 0.9233(5) 0.2710(5) 0.085(5) Uani 1 1 d . . . . .
O117 O 0.4578(10) 0.7726(5) 0.7149(5) 0.107(6) Uani 1 1 d . . . . .
O118 O 0.3793(14) 0.7140(7) 0.6725(9) 0.179(12) Uani 1 1 d . . . . .
O119 O 0.476(2) 0.7282(7) 0.6533(7) 0.28(2) Uani 1 1 d . . . . .
O120 O 0.4656(10) 0.7044(5) 0.7019(5) 0.099(6) Uani 1 1 d . . . . .
O121 O 0.6336(10) 0.3610(6) 0.7232(5) 0.111(6) Uani 1 1 d . . . . .
O122 O 0.576(2) 0.3486(14) 0.6934(16) 0.128(15) Uiso 0.5 1 d . . P . .
O123 O 0.5797(14) 0.3483(18) 0.6672(10) 0.18(3) Uani 0.5 1 d . . P . .
O124 O 0.6409(14) 0.3965(8) 0.6799(9) 0.067(8) Uani 0.5 1 d . . P . .
O125 O 0.7003(17) 0.3860(11) 0.6853(10) 0.078(10) Uiso 0.5 1 d . . P . .
O126 O 0.699(2) 0.3498(16) 0.6758(14) 0.098(14) Uiso 0.4 1 d . . P . .
O127 O 0.6380(11) 0.3143(6) 0.6464(8) 0.083(9) Uani 0.6 1 d . . P . .
O128 O 0.5392(9) 0.7244(6) 0.9385(6) 0.112(6) Uani 1 1 d . . . . .
O129 O 0.4882(14) 0.6765(8) 0.9588(8) 0.063(8) Uiso 0.5 1 d . . P . .
O130 O 0.516(2) 0.6605(12) 0.9260(11) 0.077(11) Uiso 0.4 1 d . . P . .
O131 O 0.5861(11) 0.6645(7) 0.9298(6) 0.074(8) Uani 0.6 1 d . . P . .
O132 O 0.6255(17) 0.7063(10) 0.9594(10) 0.084(9) Uiso 0.5 1 d . . P . .
O133 O 0.5947(15) 0.7262(8) 0.9928(8) 0.075(9) Uani 0.5 1 d . . P . .
O134 O 0.5340(13) 0.7103(7) 0.9981(7) 0.045(6) Uiso 0.5 1 d . . P . .
O135 O 0.2638(12) 0.1624(5) 0.4113(4) 0.125(8) Uani 1 1 d . . . . .
O136 O 0.2502(9) 0.2256(5) 0.4690(5) 0.095(5) Uani 1 1 d . . . . .
O137 O 0.1753(11) 0.1566(7) 0.4491(6) 0.140(8) Uani 1 1 d . . . . .
O138 O 0.2940(13) 0.1759(5) 0.4789(5) 0.132(8) Uani 1 1 d . . . . .
O139 O 0.2414(8) 0.1813(5) 0.7048(5) 0.086(5) Uani 1 1 d . . . . .
O140 O 0.2865(12) 0.2499(7) 0.7644(7) 0.143(8) Uani 1 1 d . . . . .
O141 O 0.1649(12) 0.2115(9) 0.7467(10) 0.190(12) Uani 1 1 d . . . . .
O142 O 0.2474(9) 0.1888(6) 0.7699(6) 0.107(6) Uani 1 1 d . . . . .
O143 O 0.2981(8) 0.4702(5) 0.6932(4) 0.080(5) Uani 1 1 d . . . . .
O144 O 0.1790(9) 0.4600(7) 0.6961(5) 0.115(7) Uani 1 1 d . . . . .
O145 O 0.2565(7) 0.4660(5) 0.7495(4) 0.078(5) Uani 1 1 d . . . . .
O146 O 0.2574(10) 0.5258(5) 0.7458(4) 0.109(7) Uani 1 1 d . . . . .
O147 O 1.148(2) 0.8797(12) 0.9827(10) 0.28(2) Uani 1 1 d . . . . .
O148 O 1.077(4) 0.8413(9) 1.0345(8) 0.45(5) Uani 1 1 d . . . . .
O149 O 1.000(6) 0.812(4) 0.980(4) 0.66(7) Uiso 1 1 d . . . . .
O150 O 1.167(2) 0.9246(14) 1.0621(13) 0.262(17) Uiso 1 1 d . . . . .
O151 O 0.857(2) 0.9714(14) 0.1268(12) 0.245(16) Uiso 1 1 d . . . . .
O152 O 0.816(2) 0.9386(14) 0.1184(12) 0.253(17) Uiso 1 1 d . . . . .
O153 O 0.1601(16) 0.7800(10) 0.0084(9) 0.202(12) Uiso 1 1 d . . . . .
O154 O 0.1557(12) 0.6997(8) 0.0836(7) 0.156(9) Uiso 1 1 d . . . . .
O155 O 0.162(2) 0.6165(16) 0.0318(15) 0.32(2) Uiso 1 1 d . . . . .
O156 O 0.116(2) 0.6722(15) 0.1313(13) 0.30(2) Uiso 1 1 d . . . . .
O157 O 0.1386(17) 0.6050(11) 0.1343(10) 0.218(13) Uiso 1 1 d . . . . .
O158 O 0.131(2) 0.8786(13) 0.5931(12) 0.265(17) Uiso 1 1 d . . . . .
O159 O 0.289(4) 0.616(2) 0.293(2) 0.40(4) Uiso 1 1 d . . . . .
O160 O 0.1563(18) 0.8356(11) 0.6232(10) 0.231(14) Uiso 1 1 d . . . . .
O161 O 0.1828(16) 0.9117(10) 0.7749(9) 0.205(12) Uiso 1 1 d . . . . .
O162 O 0.125(3) 0.3671(19) 0.1074(17) 0.37(3) Uiso 1 1 d . . . . .
O163 O 0.0129(17) 0.2907(11) 0.0599(10) 0.223(14) Uiso 1 1 d . . . . .
O164 O 0.0432(16) 0.7567(10) 0.6870(10) 0.198(12) Uiso 1 1 d . . . . .
O165 O 0.0164(11) 0.7818(7) 0.7188(7) 0.131(7) Uiso 1 1 d . . . . .
O166 O -0.037(2) 0.7715(13) 0.7416(12) 0.252(16) Uiso 1 1 d . . . . .
O167 O 0.0345(12) 0.1786(7) 0.0519(7) 0.143(8) Uiso 1 1 d . . . . .
O168 O 0.088(7) 0.829(5) 0.870(4) 0.82(10) Uiso 1 1 d . . . . .
O169 O 0.0024(11) 0.7351(7) 0.8587(7) 0.132(7) Uiso 1 1 d . . . . .
O170 O 0.0179(19) 0.7501(12) 0.9079(12) 0.245(15) Uiso 1 1 d . . . . .
O171 O 0.1835(15) 0.7528(10) 0.8591(9) 0.195(11) Uiso 1 1 d . . . . .
O172 O 0.015(2) 0.3161(16) 0.3591(15) 0.33(2) Uiso 1 1 d . . . . .
O173 O 0.124(3) 0.6703(18) 0.8412(17) 0.36(3) Uiso 1 1 d . . . . .
O174 O 0.1584(10) 0.5588(6) 0.7391(6) 0.114(6) Uiso 1 1 d . . . . .
O175 O 0.230(2) 0.3670(13) 0.4517(12) 0.257(16) Uiso 1 1 d . . . . .
O176 O 0.212(2) 0.3489(14) 0.4849(14) 0.284(19) Uiso 1 1 d . . . . .
O177 O 0.2762(14) 0.3445(8) 0.5037(8) 0.165(9) Uiso 1 1 d . . . . .
O178 O 0.049(3) 0.295(2) 0.5610(18) 0.39(3) Uiso 1 1 d . . . . .
O179 O 0.066(2) 0.1663(13) 0.4039(12) 0.266(17) Uiso 1 1 d . . . . .
O180 O -0.1050(12) 0.0284(7) 0.2901(7) 0.140(8) Uiso 1 1 d . . . . .
O181 O -0.0316(13) 0.0441(8) 0.3212(8) 0.164(9) Uiso 1 1 d . . . . .
O182 O -0.0138(14) 0.0372(9) 0.3571(9) 0.182(10) Uiso 1 1 d . . . . .
O183 O 0.0315(7) 0.0159(4) 0.3274(4) 0.057(4) Uiso 1 1 d . . . . .
O184 O -0.008(2) -0.0252(15) 0.2962(14) 0.30(2) Uiso 1 1 d . . . . .
O185 O 0.060(2) 0.2799(15) 0.6739(14) 0.30(2) Uiso 1 1 d . . . . .
O186 O 0.025(2) 0.3069(16) 0.7329(14) 0.32(2) Uiso 1 1 d . . . . .
O187 O 0.169(3) 0.499(2) 0.9504(18) 0.39(3) Uiso 1 1 d . . . . .
O188 O 0.215(2) 0.4676(15) 0.9006(14) 0.30(2) Uiso 1 1 d . . . . .
O189 O 0.2826(9) 0.4344(6) 0.8360(5) 0.103(6) Uiso 1 1 d . . . . .
O190 O 0.2549(16) 0.1081(10) 0.4844(9) 0.206(12) Uiso 1 1 d . . . . .
O191 O 0.2271(12) 0.1904(8) 0.6405(7) 0.150(8) Uiso 1 1 d . . . . .
O192 O 0.2118(18) 0.1232(12) 0.5607(11) 0.242(15) Uiso 1 1 d . . . . .
O193 O 0.253(2) 0.0937(14) 0.5883(12) 0.248(17) Uiso 1 1 d . . . . .
O194 O 0.211(3) 0.0587(19) 0.5699(15) 0.30(2) Uiso 1 1 d . . . . .
O195 O 0.211(2) 0.0043(14) 0.5485(12) 0.269(17) Uiso 1 1 d . . . . .
O196 O 0.1221(17) 0.1507(11) 0.7776(10) 0.228(14) Uiso 1 1 d . . . . .
O197 O 0.0526(17) 0.0209(11) 0.8905(10) 0.216(13) Uiso 1 1 d . . . . .
O198 O -0.058(3) 0.003(2) 0.873(2) 0.42(3) Uiso 1 1 d . . . . .
O199 O 0.477(4) 0.046(3) 0.748(3) 0.49(4) Uiso 1 1 d . . . . .
O200 O 0.675(4) 0.062(3) 0.706(3) 0.51(5) Uiso 1 1 d . . . . .
O201 O 0.870(3) 0.190(2) 0.720(2) 0.43(3) Uiso 1 1 d . . . . .
O202 O 0.793(3) 0.421(2) 0.9287(18) 0.40(3) Uiso 1 1 d . . . . .
O203 O 0.854(2) 0.5024(14) 0.9580(13) 0.285(19) Uiso 1 1 d . . . . .
O204 O 0.8074(18) 0.6649(12) 1.1234(11) 0.247(15) Uiso 1 1 d . . . . .
O205 O 0.898(2) 0.1017(13) 0.2927(12) 0.260(17) Uiso 1 1 d . . . . .
O206 O 0.883(2) 0.1462(15) 0.2136(13) 0.293(19) Uiso 1 1 d . . . . .
O207 O 0.8711(19) 0.3856(12) 0.5061(11) 0.251(16) Uiso 1 1 d . . . . .
O208 O 0.919(4) 0.990(2) 1.200(2) 0.23(3) Uiso 0.5 1 d . . P . .
O209 O 0.8568(14) 0.7345(9) 0.8029(8) 0.178(10) Uiso 1 1 d . . . . .
O210 O 0.882(2) 0.7016(14) 0.7230(13) 0.289(19) Uiso 1 1 d . . . . .
O211 O 0.946(3) 0.4419(18) 0.3312(16) 0.36(3) Uiso 1 1 d . . . . .
O212 O 1.011(3) 0.4177(17) 0.2751(15) 0.34(2) Uiso 1 1 d . . . . .
O213 O 0.8953(19) 0.3539(13) 0.0749(12) 0.258(16) Uiso 1 1 d . . . . .
O214 O 0.9665(14) 0.5776(9) 0.3778(8) 0.183(11) Uiso 1 1 d . . . . .
O215 O 0.805(2) 0.5249(13) 0.4174(12) 0.264(17) Uiso 1 1 d . . . . .
O216 O 0.759(2) 0.5596(15) 0.3831(13) 0.30(2) Uiso 1 1 d . . . . .
O217 O 0.8880(18) 0.8265(12) 0.7482(11) 0.242(15) Uiso 1 1 d . . . . .
O218 O 0.8367(14) 0.8663(9) 0.8684(8) 0.184(11) Uiso 1 1 d . . . . .
O219 O 0.876(3) 0.9835(14) 0.8380(13) 0.123(14) Uiso 0.5 1 d . . P . .
O220 O 0.7723(9) 0.7172(6) 0.4606(5) 0.108(6) Uiso 1 1 d . . . . .
O221 O 0.8354(11) 0.9000(7) 0.6508(6) 0.130(7) Uiso 1 1 d . . . . .
O222 O 0.8686(19) 0.9331(13) 0.5816(11) 0.254(16) Uiso 1 1 d . . . . .
O223 O 0.8044(18) 0.9649(12) 0.5473(11) 0.238(15) Uiso 1 1 d . . . . .
O224 O 0.6179(9) 1.0966(4) 0.1837(4) 0.072(4) Uani 1 1 d . . . . .
O225 O 0.5849(10) 0.9893(5) 0.0705(4) 0.083(5) Uani 1 1 d . . . . .
N1 N 0.2518(10) 0.8712(4) 0.1466(4) 0.062(5) Uani 1 1 d . . . . .
N2 N 0.3011(9) 0.8224(5) 0.1314(4) 0.054(4) Uani 1 1 d . . . . .
N3 N 0.5367(9) 0.8265(5) 0.1616(4) 0.049(4) Uani 1 1 d . . . . .
N4 N 0.6277(10) 0.8732(4) 0.2034(4) 0.045(4) Uani 1 1 d . . . . .
N5 N 0.2016(9) 0.8598(5) 0.2197(4) 0.052(4) Uani 1 1 d . . . . .
N6 N 0.2439(9) 0.8082(4) 0.2057(4) 0.043(4) Uani 1 1 d . . . . .
N7 N 0.4775(10) 0.8042(5) 0.2322(4) 0.050(5) Uani 1 1 d . . . . .
N8 N 0.5731(8) 0.8507(4) 0.2690(4) 0.037(4) Uani 1 1 d . . . . .
N9 N 0.2190(9) 0.9336(5) 0.3003(4) 0.049(4) Uani 1 1 d . . . . .
N10 N 0.2868(9) 0.9590(4) 0.3571(4) 0.044(4) Uani 1 1 d . . . . .
N11 N 0.5094(8) 0.9498(5) 0.3909(4) 0.048(4) Uani 1 1 d . . . . .
N12 N 0.5825(8) 0.9198(4) 0.3545(5) 0.051(4) Uani 1 1 d . . . . .
N13 N 0.2860(8) 1.0255(5) 0.3165(5) 0.045(4) Uani 1 1 d . . . . .
N14 N 0.3559(10) 1.0570(5) 0.3741(5) 0.060(5) Uani 1 1 d . . . . .
N15 N 0.5774(8) 1.0529(5) 0.4136(4) 0.049(4) Uani 1 1 d . . . . .
N16 N 0.6487(8) 1.0185(4) 0.3801(4) 0.042(4) Uani 1 1 d . . . . .
N17 N 0.3312(9) 1.0332(5) 0.2471(4) 0.052(4) Uani 1 1 d . . . . .
N18 N 0.4337(9) 1.0582(4) 0.2401(4) 0.046(4) Uani 1 1 d . . . . .
N19 N 0.6580(10) 1.0567(5) 0.2816(4) 0.057(5) Uani 1 1 d . . . . .
N20 N 0.6969(10) 1.0320(5) 0.3152(5) 0.050(4) Uani 1 1 d . . . . .
N21 N 0.3091(10) 0.9535(5) 0.1575(4) 0.054(4) Uani 1 1 d . . . . .
N22 N 0.4088(10) 0.9734(5) 0.1433(4) 0.055(5) Uani 1 1 d . . . . .
N23 N 0.6405(10) 0.9753(4) 0.1831(4) 0.054(5) Uani 1 1 d . . . . .
N24 N 0.6830(10) 0.9580(5) 0.2226(5) 0.063(5) Uani 1 1 d . . . . .
N25 N 0.3297(12) 0.7082(6) 0.7820(5) 0.069(5) Uani 1 1 d . . . . .
N26 N 0.4358(14) 0.7438(6) 0.8189(5) 0.079(7) Uani 1 1 d . . . . .
N27 N 0.6498(13) 0.7644(6) 0.7795(6) 0.071(6) Uani 1 1 d . . . . .
N28 N 0.6862(13) 0.7404(5) 0.7243(5) 0.078(6) Uani 1 1 d . . . . .
N29 N 0.3117(16) 0.7916(7) 0.7901(5) 0.093(8) Uani 1 1 d . . . . .
N30 N 0.4145(12) 0.8343(7) 0.8277(6) 0.080(6) Uani 1 1 d . U . . .
N31 N 0.6407(14) 0.8577(6) 0.7952(5) 0.079(6) Uani 1 1 d . . . . .
N32 N 0.6774(14) 0.8290(6) 0.7406(5) 0.085(7) Uani 1 1 d . . . . .
N33 N 0.2482(13) 0.7869(7) 0.7183(6) 0.094(8) Uani 1 1 d . . . . .
N34 N 0.2952(12) 0.8152(5) 0.6838(5) 0.078(6) Uani 1 1 d . . . . .
N35 N 0.5260(13) 0.8489(5) 0.6627(4) 0.067(6) Uani 1 1 d . . . . .
N36 N 0.6193(13) 0.8324(5) 0.6714(4) 0.065(6) Uani 1 1 d . . . . .
N37 N 0.1957(11) 0.7003(5) 0.6308(5) 0.070(5) Uani 1 1 d . . . . .
N38 N 0.2360(12) 0.7241(5) 0.5938(5) 0.073(6) Uani 1 1 d . . . . .
N39 N 0.4638(11) 0.7591(4) 0.5684(4) 0.053(5) Uani 1 1 d . . . . .
N40 N 0.5637(10) 0.7508(5) 0.5832(4) 0.054(5) Uani 1 1 d . . . . .
N41 N 0.2169(13) 0.6260(7) 0.6263(6) 0.089(7) Uani 1 1 d . . . . .
N42 N 0.2834(10) 0.5851(5) 0.5948(5) 0.059(5) Uani 1 1 d . . . . .
N43 N 0.5039(9) 0.6132(4) 0.5587(4) 0.053(4) Uani 1 1 d . . . . .
N44 N 0.5750(10) 0.6687(5) 0.5689(4) 0.060(5) Uani 1 1 d . . . . .
N45 N 0.2834(11) 0.6275(5) 0.7043(5) 0.067(5) Uani 1 1 d . . . . .
N46 N 0.3500(11) 0.5876(6) 0.6792(5) 0.064(5) Uani 1 1 d . . . . .
N47 N 0.5739(10) 0.6101(5) 0.6416(4) 0.058(5) Uani 1 1 d . . . . .
N48 N 0.6436(10) 0.6632(5) 0.6438(5) 0.063(5) Uani 1 1 d . . . . .
N49 N 0.4414(9) 0.2301(4) 0.6066(4) 0.041(4) Uani 1 1 d . . . . .
N50 N 0.5174(10) 0.1952(5) 0.5959(4) 0.050(4) Uani 1 1 d . . . . .
N51 N 0.7628(10) 0.2366(6) 0.6270(5) 0.061(5) Uani 1 1 d . . . . .
N52 N 0.8383(10) 0.2968(5) 0.6549(5) 0.060(5) Uani 1 1 d . . . . .
N53 N 0.4375(8) 0.2724(4) 0.7006(4) 0.035(3) Uani 1 1 d . . . . .
N54 N 0.5154(7) 0.2392(4) 0.6962(3) 0.035(3) Uani 1 1 d . . . . .
N55 N 0.7624(8) 0.2893(5) 0.7338(5) 0.051(4) Uani 1 1 d . . . . .
N56 N 0.8358(9) 0.3509(5) 0.7551(5) 0.057(4) Uani 1 1 d . . . . .
N57 N 0.4378(8) 0.3607(4) 0.7540(4) 0.043(4) Uani 1 1 d . . . . .
N58 N 0.5108(8) 0.4034(4) 0.8097(4) 0.037(4) Uani 1 1 d . . . . .
N59 N 0.7563(10) 0.4526(5) 0.8392(5) 0.059(5) Uani 1 1 d . . . . .
N60 N 0.8349(9) 0.4366(5) 0.8001(4) 0.051(4) Uani 1 1 d . . . . .
N61 N 0.4383(8) 0.4137(4) 0.7110(4) 0.033(3) Uani 1 1 d . . . . .
N62 N 0.5187(8) 0.4607(4) 0.7651(4) 0.043(4) Uani 1 1 d . . . . .
N63 N 0.7627(10) 0.5050(5) 0.7836(5) 0.058(5) Uani 1 1 d . . . . .
N64 N 0.8368(10) 0.4806(5) 0.7445(5) 0.065(5) Uani 1 1 d . . . . .
N65 N 0.4410(9) 0.3784(4) 0.6224(4) 0.039(4) Uani 1 1 d . . . . .
N66 N 0.5181(9) 0.4102(5) 0.6021(4) 0.047(4) Uani 1 1 d . . . . .
N67 N 0.7654(10) 0.4465(6) 0.6233(5) 0.075(6) Uani 1 1 d . . . . .
N68 N 0.8402(11) 0.4400(6) 0.6595(5) 0.073(6) Uani 1 1 d . . . . .
N69 N 0.4393(9) 0.2834(4) 0.5707(4) 0.045(4) Uani 1 1 d . . . . .
N70 N 0.5202(8) 0.3093(4) 0.5459(4) 0.044(4) Uani 1 1 d . . . . .
N71 N 0.7698(9) 0.3412(5) 0.5714(5) 0.063(5) Uani 1 1 d . . . . .
N72 N 0.8404(12) 0.3447(6) 0.6151(5) 0.084(6) Uani 1 1 d . . . . .
N73 N 0.3748(9) 0.6388(4) 0.8359(4) 0.049(4) Uani 1 1 d . . . . .
N74 N 0.4684(9) 0.6558(5) 0.8127(4) 0.053(5) Uani 1 1 d . . . . .
N75 N 0.7030(10) 0.7417(6) 0.8733(4) 0.077(6) Uani 1 1 d . . . . .
N76 N 0.7476(9) 0.7883(5) 0.9360(5) 0.067(5) Uani 1 1 d . . . . .
N77 N 0.4351(8) 0.5680(4) 0.8324(4) 0.031(3) Uani 1 1 d . . . . .
N78 N 0.5341(8) 0.5786(4) 0.8109(4) 0.043(4) Uani 1 1 d . . . . .
N79 N 0.7612(8) 0.6681(5) 0.8776(4) 0.052(4) Uani 1 1 d . . . . .
N80 N 0.8025(9) 0.7178(5) 0.9400(4) 0.060(5) Uani 1 1 d . . . . .
N81 N 0.4255(8) 0.5505(5) 0.8990(4) 0.049(4) Uani 1 1 d . . . . .
N82 N 0.4989(8) 0.5610(5) 0.9495(5) 0.054(4) Uani 1 1 d . . . . .
N83 N 0.7201(8) 0.6610(5) 1.0203(4) 0.048(4) Uani 1 1 d . . . . .
N84 N 0.7832(8) 0.7091(5) 1.0110(4) 0.048(4) Uani 1 1 d . . . . .
N85 N 0.3588(8) 0.6077(5) 0.9792(4) 0.046(4) Uani 1 1 d . . . . .
N86 N 0.4326(8) 0.6264(5) 1.0324(4) 0.052(4) Uani 1 1 d . . . . .
N87 N 0.6532(8) 0.7260(5) 1.0974(4) 0.047(4) Uani 1 1 d . . . . .
N88 N 0.7195(9) 0.7705(5) 1.0851(4) 0.047(4) Uani 1 1 d . . . . .
N89 N 0.3077(9) 0.6725(5) 0.9779(4) 0.048(4) Uani 1 1 d . . . . .
N90 N 0.3411(9) 0.7403(5) 1.0134(4) 0.056(4) Uani 1 1 d . . . . .
N91 N 0.5655(9) 0.8396(4) 1.0769(4) 0.045(4) Uani 1 1 d . . . . .
N92 N 0.6709(8) 0.8347(4) 1.0803(4) 0.043(4) Uani 1 1 d . . . . .
N93 N 0.3195(9) 0.6931(5) 0.9072(4) 0.048(4) Uani 1 1 d . . . . .
N94 N 0.3561(11) 0.7596(5) 0.9367(4) 0.057(5) Uani 1 1 d . . . . .
N95 N 0.5817(13) 0.8536(5) 0.9958(4) 0.069(6) Uani 1 1 d . . . . .
N96 N 0.6893(11) 0.8448(5) 1.0027(5) 0.065(5) Uani 1 1 d . . . . .
C1 C 0.3088(10) 0.8626(5) 0.1557(5) 0.046(5) Uani 1 1 d . . . . .
C2 C 0.2092(12) 0.8351(7) 0.1131(6) 0.074(7) Uani 1 1 d . . . . .
C3 C 0.2383(13) 0.8034(8) 0.1035(7) 0.084(8) Uani 1 1 d . . . . .
C4 C 0.3537(11) 0.8026(5) 0.1307(5) 0.038(5) Uani 1 1 d . . . . .
C5 C 0.3307(12) 0.7594(7) 0.1123(5) 0.066(6) Uani 1 1 d . . . . .
C6 C 0.3828(13) 0.7400(7) 0.1106(5) 0.055(6) Uani 1 1 d . . . . .
C7 C 0.4480(12) 0.7624(6) 0.1261(5) 0.046(5) Uani 1 1 d . . . . .
C8 C 0.4641(12) 0.8032(6) 0.1441(5) 0.052(6) Uani 1 1 d . . . . .
C9 C 0.4188(12) 0.8243(6) 0.1467(5) 0.049(5) Uani 1 1 d . . . . .
C10 C 0.5626(12) 0.8645(5) 0.1950(5) 0.043(5) Uani 1 1 d . . . . .
C11 C 0.5896(15) 0.8099(7) 0.1476(7) 0.075(8) Uani 1 1 d . . . . .
C12 C 0.6487(12) 0.8393(7) 0.1735(6) 0.059(6) Uani 1 1 d . . . . .
C13 C 0.2991(12) 0.6721(6) 0.0763(6) 0.064(6) Uani 1 1 d . U . . .
C14 C 0.2546(11) 0.8492(6) 0.2271(5) 0.048(5) Uani 1 1 d . . . . .
C15 C 0.1573(14) 0.8183(8) 0.1875(8) 0.100(9) Uani 1 1 d . . . . .
C16 C 0.1804(12) 0.7907(6) 0.1836(7) 0.073(7) Uani 1 1 d . . . . .
C17 C 0.2965(11) 0.7862(6) 0.2058(5) 0.049(5) Uani 1 1 d . . . . .
C18 C 0.2691(12) 0.7445(6) 0.1897(5) 0.057(6) Uani 1 1 d . . . . .
C19 C 0.3177(13) 0.7235(6) 0.1899(5) 0.057(6) Uani 1 1 d . . . . .
C20 C 0.3854(11) 0.7412(6) 0.2035(5) 0.048(5) Uani 1 1 d . . . . .
C21 C 0.4037(12) 0.7847(5) 0.2183(5) 0.046(5) Uani 1 1 d . . . . .
C22 C 0.3626(11) 0.8067(6) 0.2211(5) 0.044(5) Uani 1 1 d . . . . .
C23 C 0.5078(10) 0.8441(6) 0.2648(5) 0.040(5) Uani 1 1 d . . . . .
C24 C 0.5894(12) 0.8153(6) 0.2395(6) 0.051(5) Uani 1 1 d . . . . .
C25 C 0.5299(11) 0.7871(6) 0.2171(5) 0.045(5) Uani 1 1 d . . . . .
C26 C 0.3403(13) 0.6579(6) 0.1666(7) 0.086(8) Uani 1 1 d . . . . .
C27 C 0.2818(10) 0.9459(5) 0.3188(5) 0.036(4) Uani 1 1 d . . . . .
C28 C 0.1826(11) 0.9382(7) 0.3296(6) 0.062(6) Uani 1 1 d . . . . .
C29 C 0.2200(12) 0.9544(7) 0.3657(7) 0.067(6) Uani 1 1 d . . . . .
C30 C 0.3478(11) 0.9729(5) 0.3849(5) 0.044(5) Uani 1 1 d . . . . .
C31 C 0.3470(12) 1.0035(6) 0.4269(5) 0.054(6) Uani 1 1 d . . . . .
C32 C 0.4045(11) 1.0136(6) 0.4530(5) 0.046(5) Uani 1 1 d . . . . .
C33 C 0.4584(11) 0.9987(6) 0.4426(5) 0.055(6) Uani 1 1 d . . . . .
C34 C 0.4546(11) 0.9687(5) 0.4013(5) 0.051(5) Uani 1 1 d . . . . .
C35 C 0.4010(11) 0.9571(7) 0.3736(5) 0.055(6) Uani 1 1 d . . . . .
C36 C 0.5292(11) 0.9342(6) 0.3532(5) 0.051(5) Uani 1 1 d . . . . .
C37 C 0.5485(10) 0.9416(6) 0.4137(5) 0.049(5) Uani 1 1 d . . . . .
C38 C 0.5919(12) 0.9217(6) 0.3905(6) 0.062(6) Uani 1 1 d . . . . .
C39 C 0.3546(12) 1.0605(7) 0.5048(5) 0.072(7) Uani 1 1 d . . . . .
C40 C 0.3506(14) 1.0354(6) 0.3322(5) 0.064(7) Uani 1 1 d . . . . .
C41 C 0.2478(12) 1.0404(6) 0.3471(6) 0.065(6) Uani 1 1 d . . . . .
C42 C 0.2939(12) 1.0593(6) 0.3838(7) 0.064(6) Uani 1 1 d . . . . .
C43 C 0.4162(11) 1.0737(6) 0.3996(5) 0.048(5) Uani 1 1 d . . . . .
C44 C 0.4259(12) 1.1144(5) 0.4374(5) 0.055(6) Uani 1 1 d . . . . .
C45 C 0.4823(12) 1.1286(6) 0.4639(5) 0.054(6) Uani 1 1 d . . . . .
C46 C 0.5339(11) 1.1097(6) 0.4558(6) 0.056(6) Uani 1 1 d . . . . .
C47 C 0.5284(11) 1.0739(5) 0.4210(5) 0.045(5) Uani 1 1 d . . . . .
C48 C 0.4680(11) 1.0543(6) 0.3921(5) 0.053(5) Uani 1 1 d . . . . .
C49 C 0.5973(13) 1.0299(6) 0.3771(6) 0.067(7) Uani 1 1 d . . . . .
C50 C 0.6221(11) 1.0541(6) 0.4421(5) 0.055(6) Uani 1 1 d . . . . .
C51 C 0.6645(11) 1.0294(6) 0.4190(5) 0.053(5) Uani 1 1 d . . . . .
C52 C 0.4399(13) 1.1841(8) 0.5084(6) 0.079(7) Uani 1 1 d . . . . .
C53 C 0.3926(11) 1.0308(5) 0.2490(5) 0.046(5) Uani 1 1 d . . . . .
C54 C 0.3283(13) 1.0629(6) 0.2385(6) 0.068(7) Uani 1 1 d . . . . .
C55 C 0.3933(13) 1.0755(6) 0.2306(5) 0.061(6) Uani 1 1 d . . . . .
C56 C 0.5035(10) 1.0649(6) 0.2372(5) 0.047(5) Uani 1 1 d . U . . .
C57 C 0.5276(13) 1.0781(6) 0.2120(6) 0.059(6) Uani 1 1 d . . . . .
C58 C 0.5989(13) 1.0851(5) 0.2104(6) 0.057(6) Uani 1 1 d . . . . .
C59 C 0.6407(12) 1.0776(6) 0.2320(5) 0.057(6) Uani 1 1 d . . . . .
C60 C 0.6144(11) 1.0642(5) 0.2583(5) 0.045(5) Uani 1 1 d . . . . .
C61 C 0.5458(11) 1.0573(5) 0.2613(5) 0.047(5) Uani 1 1 d . . . . .
C62 C 0.6410(12) 1.0320(6) 0.2958(6) 0.056(6) Uani 1 1 d . . . . .
C63 C 0.7276(12) 1.0729(7) 0.2915(7) 0.069(6) Uani 1 1 d . . . . .
C64 C 0.7493(12) 1.0576(6) 0.3138(6) 0.063(6) Uani 1 1 d . . . . .
C65 C 0.6956(15) 1.1073(8) 0.1839(8) 0.090(9) Uani 1 1 d . . . . .
C66 C 0.3730(12) 0.9520(6) 0.1596(5) 0.056(6) Uani 1 1 d . . . . .
C67 C 0.3064(15) 0.9783(7) 0.1404(6) 0.078(8) Uani 1 1 d . . . . .
C68 C 0.3697(13) 0.9907(7) 0.1317(6) 0.066(6) Uani 1 1 d . . . . .
C69 C 0.4767(17) 0.9760(6) 0.1394(6) 0.075(8) Uani 1 1 d . . . . .
C70 C 0.4968(15) 0.9820(7) 0.1065(6) 0.066(7) Uani 1 1 d . . . . .
C71 C 0.5636(17) 0.9855(6) 0.1029(6) 0.077(8) Uani 1 1 d . . . . .
C72 C 0.6136(12) 0.9825(5) 0.1258(5) 0.060(6) Uani 1 1 d . . . . .
C73 C 0.5878(13) 0.9763(5) 0.1569(5) 0.052(6) Uani 1 1 d . . . . .
C74 C 0.5237(12) 0.9729(5) 0.1640(6) 0.045(5) Uani 1 1 d . . . . .
C75 C 0.6237(12) 0.9559(5) 0.2049(5) 0.050(6) Uani 1 1 d . . . . .
C76 C 0.7096(11) 0.9910(6) 0.1887(6) 0.051(5) Uani 1 1 d . . . . .
C77 C 0.7359(13) 0.9783(7) 0.2142(7) 0.077(7) Uani 1 1 d . . . . .
C78 C 0.663(2) 1.0050(12) 0.0708(11) 0.158(15) Uani 1 1 d . . . . .
C80 C 0.3884(16) 0.7238(7) 0.7804(7) 0.074(7) Uani 1 1 d . . . . .
C81 C 0.3283(18) 0.7167(9) 0.8233(7) 0.089(9) Uani 1 1 d . . . . .
C82 C 0.3911(18) 0.7385(9) 0.8439(8) 0.089(9) Uani 1 1 d . . . . .
C83 C 0.5024(14) 0.7639(7) 0.8272(8) 0.075(7) Uani 1 1 d . . . . .
C84 C 0.5273(12) 0.7968(7) 0.8668(7) 0.071(6) Uani 1 1 d . U . . .
C85 C 0.5944(13) 0.8158(7) 0.8765(7) 0.075(7) Uani 1 1 d . U . . .
C86 C 0.6401(14) 0.8094(7) 0.8491(6) 0.082(8) Uani 1 1 d . . . . .
C87 C 0.6154(16) 0.7759(7) 0.8085(7) 0.071(7) Uani 1 1 d . . . . .
C88 C 0.5454(18) 0.7554(7) 0.7987(6) 0.078(9) Uani 1 1 d . . . . .
C89 C 0.6323(13) 0.7446(7) 0.7401(7) 0.061(6) Uani 1 1 d . . . . .
C90 C 0.725(2) 0.7754(8) 0.7896(7) 0.102(11) Uani 1 1 d . . . . .
C91 C 0.7479(15) 0.7587(8) 0.7541(7) 0.089(8) Uani 1 1 d . . . . .
C92 C 0.694(2) 0.8724(10) 0.9291(8) 0.137(14) Uani 1 1 d . . . . .
C93 C 0.3729(18) 0.8080(9) 0.7900(10) 0.106(11) Uani 1 1 d . . . . .
C94 C 0.315(2) 0.8082(11) 0.8357(9) 0.131(15) Uani 1 1 d . . . . .
C95 C 0.3768(17) 0.8338(8) 0.8579(9) 0.092(9) Uani 1 1 d . . . . .
C96 C 0.4747(14) 0.8557(8) 0.8357(8) 0.076(7) Uani 1 1 d . U . . .
C97 C 0.508(2) 0.8973(9) 0.8771(7) 0.115(14) Uani 1 1 d . . . . .
C98 C 0.577(3) 0.9206(10) 0.8879(8) 0.15(2) Uani 1 1 d . . . . .
C99 C 0.6130(17) 0.9084(7) 0.8612(7) 0.102(11) Uani 1 1 d . . . . .
C100 C 0.5898(15) 0.8706(9) 0.8224(8) 0.085(8) Uani 1 1 d . U . . .
C101 C 0.5186(16) 0.8459(8) 0.8125(7) 0.089(9) Uani 1 1 d . . . . .
C102 C 0.6207(19) 0.8321(7) 0.7555(7) 0.090(10) Uani 1 1 d . . . . .
C103 C 0.708(2) 0.8714(9) 0.8040(9) 0.130(14) Uani 1 1 d . . . . .
C104 C 0.7333(17) 0.8531(8) 0.7714(7) 0.103(11) Uani 1 1 d . . . . .
C105 C 0.569(10) 0.984(6) 0.908(6) 0.74(13) Uiso 1 1 d . . . . .
C106 C 0.3014(17) 0.7942(8) 0.7045(6) 0.088(9) Uani 1 1 d . . . . .
C107 C 0.2006(16) 0.8087(7) 0.7138(8) 0.099(9) Uani 1 1 d . . . . .
C108 C 0.2295(16) 0.8233(9) 0.6918(8) 0.099(9) Uani 1 1 d . . . . .
C109 C 0.3457(17) 0.8306(7) 0.6659(6) 0.068(7) Uani 1 1 d . . . . .
C110 C 0.3200(15) 0.8419(7) 0.6403(6) 0.079(8) Uani 1 1 d . . . . .
C111 C 0.3619(17) 0.8544(7) 0.6213(7) 0.077(8) Uani 1 1 d . . . . .
C112 C 0.433(2) 0.8586(7) 0.6308(6) 0.098(11) Uani 1 1 d . . . . .
C113 C 0.4529(17) 0.8454(6) 0.6556(6) 0.080(8) Uani 1 1 d . . . . .
C114 C 0.4089(16) 0.8322(6) 0.6745(5) 0.060(7) Uani 1 1 d . . . . .
C115 C 0.5560(15) 0.8225(7) 0.6687(5) 0.062(7) Uani 1 1 d . . . . .
C116 C 0.5795(18) 0.8773(8) 0.6616(6) 0.092(10) Uani 1 1 d . . . . .
C117 C 0.6383(16) 0.8667(7) 0.6669(6) 0.083(8) Uani 1 1 d . . . . .
C118 C 0.2861(18) 0.8663(8) 0.5879(7) 0.099(10) Uani 1 1 d . . . . .
C119 C 0.2486(14) 0.7076(7) 0.6166(6) 0.072(7) Uani 1 1 d . . . . .
C120 C 0.1459(15) 0.7158(10) 0.6206(8) 0.100(9) Uani 1 1 d . . . . .
C121 C 0.1732(16) 0.7333(10) 0.5983(8) 0.099(9) Uani 1 1 d . . . . .
C122 C 0.2822(14) 0.7352(6) 0.5707(6) 0.060(6) Uani 1 1 d . . . . .
C123 C 0.2568(13) 0.7430(6) 0.5424(6) 0.064(6) Uani 1 1 d . . . . .
C124 C 0.3001(13) 0.7563(6) 0.5253(6) 0.054(6) Uani 1 1 d . . . . .
C125 C 0.3708(15) 0.7614(6) 0.5317(5) 0.069(7) Uani 1 1 d . . . . .
C126 C 0.3937(12) 0.7520(5) 0.5593(5) 0.049(5) Uani 1 1 d . . . . .
C127 C 0.3539(15) 0.7407(6) 0.5815(5) 0.070(7) Uani 1 1 d . . . . .
C128 C 0.4996(11) 0.7378(6) 0.5798(5) 0.049(5) Uani 1 1 d . U . . .
C129 C 0.5171(12) 0.7903(6) 0.5675(5) 0.057(6) Uani 1 1 d . . . . .
C130 C 0.5788(13) 0.7838(6) 0.5774(5) 0.060(6) Uani 1 1 d . . . . .
C131 C 0.3210(15) 0.7817(8) 0.4779(8) 0.094(9) Uani 1 1 d . . . . .
C132 C 0.2832(12) 0.6275(7) 0.6235(6) 0.061(6) Uani 1 1 d . . . . .
C133 C 0.1741(14) 0.5842(8) 0.6014(8) 0.083(8) Uani 1 1 d . . . . .
C134 C 0.2166(13) 0.5592(8) 0.5825(7) 0.079(7) Uani 1 1 d . . . . .
C135 C 0.3392(13) 0.5736(6) 0.5832(5) 0.059(6) Uani 1 1 d . . . . .
C136 C 0.3420(12) 0.5328(6) 0.5714(6) 0.067(6) Uani 1 1 d . . . . .
C137 C 0.3981(12) 0.5206(6) 0.5564(5) 0.054(5) Uani 1 1 d . . . . .
C138 C 0.4540(13) 0.5476(6) 0.5537(5) 0.064(6) Uani 1 1 d . . . . .
C139 C 0.4482(11) 0.5866(6) 0.5649(5) 0.053(5) Uani 1 1 d . . . . .
C140 C 0.3960(12) 0.6020(6) 0.5800(5) 0.054(6) Uani 1 1 d . . . . .
C141 C 0.5274(11) 0.6561(6) 0.5826(6) 0.052(5) Uani 1 1 d . . . . .
C142 C 0.5416(12) 0.6012(6) 0.5284(5) 0.059(6) Uani 1 1 d . . . . .
C143 C 0.5827(12) 0.6349(6) 0.5343(5) 0.061(6) Uani 1 1 d . . . . .
C144 C 0.3517(13) 0.4532(8) 0.5495(9) 0.096(8) Uani 1 1 d . . . . .
C145 C 0.3475(14) 0.6300(8) 0.6988(6) 0.070(7) Uani 1 1 d . . . . .
C146 C 0.2453(13) 0.5843(8) 0.6843(8) 0.082(7) Uani 1 1 d . . . . .
C147 C 0.2881(13) 0.5622(7) 0.6730(6) 0.061(6) Uani 1 1 d . . . . .
C148 C 0.4126(13) 0.5778(6) 0.6720(5) 0.060(6) Uani 1 1 d . . . . .
C149 C 0.4215(11) 0.5437(5) 0.6748(5) 0.046(5) Uani 1 1 d . . . . .
C150 C 0.4812(14) 0.5340(6) 0.6653(5) 0.062(7) Uani 1 1 d . . . . .
C151 C 0.5351(12) 0.5552(6) 0.6557(5) 0.058(6) Uani 1 1 d . . . . .
C152 C 0.5212(12) 0.5884(6) 0.6523(5) 0.059(6) Uani 1 1 d . . . . .
C153 C 0.4644(11) 0.6021(6) 0.6628(5) 0.054(5) Uani 1 1 d . . . . .
C154 C 0.5899(10) 0.6509(6) 0.6565(5) 0.047(5) Uani 1 1 d . . . . .
C155 C 0.6198(14) 0.5956(7) 0.6166(6) 0.074(7) Uani 1 1 d . . . . .
C156 C 0.6639(12) 0.6273(6) 0.6165(5) 0.061(6) Uani 1 1 d . . . . .
C157 C 0.4429(12) 0.4778(6) 0.6776(6) 0.066(6) Uani 1 1 d . . . . .
C158 C 0.5041(11) 0.2322(5) 0.6062(5) 0.041(5) Uani 1 1 d . . . . .
C159 C 0.4089(12) 0.1907(6) 0.5976(6) 0.060(6) Uani 1 1 d . . . . .
C160 C 0.4541(14) 0.1688(7) 0.5906(6) 0.074(7) Uani 1 1 d . . . . .
C161 C 0.5798(13) 0.1853(6) 0.5917(5) 0.054(6) Uani 1 1 d . . . . .
C162 C 0.5780(13) 0.1439(6) 0.5673(6) 0.069(7) Uani 1 1 d . . . . .
C163 C 0.6418(11) 0.1349(6) 0.5653(6) 0.047(5) Uani 1 1 d . . . . .
C164 C 0.7035(12) 0.1646(7) 0.5837(6) 0.059(6) Uani 1 1 d . . . . .
C165 C 0.6999(11) 0.2045(9) 0.6060(6) 0.066(7) Uani 1 1 d . . . . .
C166 C 0.6414(11) 0.2189(7) 0.6119(5) 0.057(6) Uani 1 1 d . . . . .
C167 C 0.7772(12) 0.2770(8) 0.6380(7) 0.062(6) Uani 1 1 d . . . . .
C168 C 0.8231(13) 0.2322(9) 0.6411(7) 0.073(7) Uani 1 1 d . . . . .
C169 C 0.8652(17) 0.2694(10) 0.6589(7) 0.096(9) Uani 1 1 d . . . . .
C170 C 0.6961(17) 0.0808(9) 0.5359(8) 0.113(11) Uani 1 1 d . . . . .
C171 C 0.5029(11) 0.2760(5) 0.6996(4) 0.042(5) Uani 1 1 d . . . . .
C172 C 0.4070(11) 0.2348(6) 0.6972(5) 0.048(5) Uani 1 1 d . . . . .
C173 C 0.4554(10) 0.2138(6) 0.6938(5) 0.047(5) Uani 1 1 d . . . . .
C174 C 0.5799(9) 0.2326(6) 0.6973(5) 0.040(4) Uani 1 1 d . U . . .
C175 C 0.5809(11) 0.1909(5) 0.6798(5) 0.047(5) Uani 1 1 d . . . . .
C176 C 0.6442(11) 0.1837(5) 0.6814(5) 0.044(5) Uani 1 1 d . . . . .
C177 C 0.7046(11) 0.2159(7) 0.6991(5) 0.057(6) Uani 1 1 d . . . . .
C178 C 0.6990(11) 0.2574(5) 0.7157(5) 0.045(5) Uani 1 1 d . . . . .
C179 C 0.6373(10) 0.2647(6) 0.7140(5) 0.044(5) Uani 1 1 d . . . . .
C180 C 0.7723(10) 0.3262(6) 0.7347(5) 0.049(5) Uani 1 1 d . . . . .
C181 C 0.8189(11) 0.2878(7) 0.7526(6) 0.057(6) Uani 1 1 d . . . . .
C182 C 0.8640(13) 0.3268(9) 0.7670(7) 0.083(8) Uani 1 1 d . . . . .
C183 C 0.7130(11) 0.1385(8) 0.6656(10) 0.098(10) Uani 1 1 d . . . . .
C184 C 0.5011(11) 0.3735(5) 0.7707(5) 0.047(5) Uani 1 1 d . . . . .
C185 C 0.4059(12) 0.3829(7) 0.7831(6) 0.066(6) Uani 1 1 d . . . . .
C186 C 0.4470(10) 0.4091(5) 0.8182(5) 0.049(5) Uani 1 1 d . . . . .
C187 C 0.5734(12) 0.4227(5) 0.8366(6) 0.049(5) Uani 1 1 d . . . . .
C188 C 0.5692(11) 0.4406(6) 0.8781(5) 0.053(5) Uani 1 1 d . . . . .
C189 C 0.6282(10) 0.4621(6) 0.9062(6) 0.052(5) Uani 1 1 d . . . . .
C190 C 0.6933(12) 0.4670(6) 0.8945(6) 0.066(6) Uani 1 1 d . . . . .
C191 C 0.6932(10) 0.4483(6) 0.8510(7) 0.056(6) Uani 1 1 d . . . . .
C192 C 0.6336(11) 0.4267(5) 0.8230(6) 0.045(5) Uani 1 1 d . . . . .
C193 C 0.7697(11) 0.4236(7) 0.8037(5) 0.053(5) Uani 1 1 d . . . . .
C194 C 0.8206(13) 0.4846(7) 0.8599(7) 0.067(7) Uani 1 1 d . . . . .
C195 C 0.8623(12) 0.4742(7) 0.8349(7) 0.071(7) Uani 1 1 d . . . . .
C196 C 0.6839(17) 0.4999(8) 0.9741(7) 0.117(11) Uani 1 1 d . . . . .
C197 C 0.5034(12) 0.4248(5) 0.7267(5) 0.042(5) Uani 1 1 d . . . . .
C198 C 0.4093(10) 0.4404(5) 0.7386(5) 0.045(5) Uani 1 1 d . . . . .
C199 C 0.4548(10) 0.4697(6) 0.7716(6) 0.046(5) Uani 1 1 d . . . . .
C200 C 0.5788(10) 0.4821(6) 0.7888(6) 0.049(5) Uani 1 1 d . . . . .
C201 C 0.5797(11) 0.5068(5) 0.8306(5) 0.050(5) Uani 1 1 d . . . . .
C202 C 0.6453(12) 0.5322(6) 0.8554(6) 0.059(6) Uani 1 1 d . . . . .
C203 C 0.7073(12) 0.5300(6) 0.8412(6) 0.063(6) Uani 1 1 d . . . . .
C204 C 0.7013(10) 0.5063(6) 0.7981(7) 0.054(5) Uani 1 1 d . . . . .
C205 C 0.6398(11) 0.4811(6) 0.7736(5) 0.049(5) Uani 1 1 d . . . . .
C206 C 0.7747(12) 0.4714(7) 0.7505(6) 0.058(6) Uani 1 1 d . . . . .
C207 C 0.8208(12) 0.5391(7) 0.7977(8) 0.077(7) Uani 1 1 d . . . . .
C208 C 0.8667(13) 0.5253(7) 0.7763(8) 0.084(8) Uani 1 1 d . . . . .
C209 C 0.7123(11) 0.5755(8) 0.9213(6) 0.088(9) Uani 1 1 d . . . . .
C210 C 0.5044(12) 0.3963(5) 0.6286(5) 0.045(5) Uani 1 1 d . . . . .
C211 C 0.4073(11) 0.3771(6) 0.5902(5) 0.049(5) Uani 1 1 d . . . . .
C212 C 0.4548(13) 0.3965(6) 0.5779(5) 0.063(6) Uani 1 1 d . . . . .
C213 C 0.5820(12) 0.4327(6) 0.5999(5) 0.049(5) Uani 1 1 d . . . . .
C214 C 0.5801(12) 0.4537(6) 0.5807(6) 0.062(6) Uani 1 1 d . . . . .
C215 C 0.6443(14) 0.4739(8) 0.5753(6) 0.079(7) Uani 1 1 d . . . . .
C216 C 0.7068(12) 0.4740(6) 0.5919(6) 0.061(6) Uani 1 1 d . . . . .
C217 C 0.7032(12) 0.4492(7) 0.6078(7) 0.076(7) Uani 1 1 d . . . . .
C218 C 0.6419(12) 0.4288(6) 0.6135(5) 0.052(5) Uani 1 1 d . . . . .
C219 C 0.7771(13) 0.4419(8) 0.6544(7) 0.073(7) Uani 1 1 d . . . . .
C220 C 0.8277(15) 0.4491(8) 0.6106(9) 0.092(8) Uani 1 1 d . . . . .
C221 C 0.8706(14) 0.4465(9) 0.6320(8) 0.088(8) Uani 1 1 d . . . . .
C222 C 0.7018(14) 0.5143(9) 0.5505(8) 0.093(8) Uani 1 1 d . . . . .
C223 C 0.5094(10) 0.3042(6) 0.5777(5) 0.044(5) Uani 1 1 d . U . . .
C224 C 0.4123(11) 0.2772(5) 0.5348(5) 0.049(5) Uani 1 1 d . . . . .
C225 C 0.4611(11) 0.2953(6) 0.5205(5) 0.051(5) Uani 1 1 d . . . . .
C226 C 0.5869(11) 0.3275(5) 0.5422(5) 0.047(5) Uani 1 1 d . . . . .
C227 C 0.5886(10) 0.3426(6) 0.5162(5) 0.044(5) Uani 1 1 d . . . . .
C228 C 0.6541(14) 0.3571(9) 0.5107(6) 0.089(9) Uani 1 1 d . . . . .
C229 C 0.7124(12) 0.3573(7) 0.5277(6) 0.070(7) Uani 1 1 d . . . . .
C230 C 0.7041(13) 0.3403(6) 0.5525(6) 0.060(6) Uani 1 1 d . . . . .
C231 C 0.6432(11) 0.3263(6) 0.5603(5) 0.048(5) Uani 1 1 d . . . . .
C232 C 0.7762(10) 0.3466(6) 0.6088(6) 0.047(5) Uani 1 1 d . . . . .
C233 C 0.8253(12) 0.3351(8) 0.5528(6) 0.068(6) Uani 1 1 d . . . . .
C234 C 0.8712(12) 0.3374(7) 0.5797(8) 0.078(7) Uani 1 1 d . . . . .
C235 C 0.7219(14) 0.3921(10) 0.4832(7) 0.113(12) Uani 1 1 d . . . . .
C236 C 0.4450(10) 0.6565(5) 0.8458(5) 0.039(5) Uani 1 1 d . . . . .
C237 C 0.3556(11) 0.6293(6) 0.7968(5) 0.054(5) Uani 1 1 d . . . . .
C238 C 0.4143(12) 0.6378(6) 0.7817(5) 0.054(6) Uani 1 1 d . . . . .
C239 C 0.5395(10) 0.6680(5) 0.8108(5) 0.046(5) Uani 1 1 d . . . . .
C240 C 0.5601(13) 0.6473(6) 0.7731(5) 0.056(6) Uani 1 1 d . . . . .
C241 C 0.6255(12) 0.6586(6) 0.7713(6) 0.049(5) Uani 1 1 d . . . . .
C242 C 0.6754(10) 0.6902(6) 0.8029(5) 0.045(5) Uani 1 1 d . . . . .
C243 C 0.6516(11) 0.7099(5) 0.8399(5) 0.047(5) Uani 1 1 d . . . . .
C244 C 0.5851(11) 0.6992(6) 0.8448(5) 0.050(5) Uani 1 1 d . . . . .
C245 C 0.6914(12) 0.7561(7) 0.9143(5) 0.063(6) Uani 1 1 d . . . . .
C246 C 0.7641(11) 0.7672(7) 0.8735(6) 0.057(5) Uani 1 1 d . U . . .
C247 C 0.7898(13) 0.7941(7) 0.9104(6) 0.077(8) Uani 1 1 d . . . . .
C248 C 0.7117(13) 0.6480(7) 0.7269(6) 0.074(7) Uani 1 1 d . . . . .
C249 C 0.5005(11) 0.5809(5) 0.8429(5) 0.037(5) Uani 1 1 d . . . . .
C250 C 0.4218(10) 0.5572(5) 0.7923(5) 0.040(5) Uani 1 1 d . . . . .
C251 C 0.4790(10) 0.5631(5) 0.7791(5) 0.040(5) Uani 1 1 d . . . . .
C252 C 0.6039(11) 0.5903(5) 0.8118(5) 0.043(5) Uani 1 1 d . . . . .
C253 C 0.6259(10) 0.5674(5) 0.7743(5) 0.040(5) Uani 1 1 d . . . . .
C254 C 0.6919(13) 0.5794(6) 0.7743(5) 0.057(6) Uani 1 1 d . . . . .
C255 C 0.7421(12) 0.6130(6) 0.8094(5) 0.062(6) Uani 1 1 d . . . . .
C256 C 0.7141(12) 0.6335(6) 0.8428(6) 0.054(6) Uani 1 1 d . . . . .
C257 C 0.6460(10) 0.6223(5) 0.8459(5) 0.039(5) Uani 1 1 d . . . . .
C258 C 0.7528(11) 0.6855(6) 0.9164(5) 0.057(6) Uani 1 1 d . . . . .
C259 C 0.8230(11) 0.6897(7) 0.8781(6) 0.065(6) Uani 1 1 d . . . . .
C260 C 0.8462(14) 0.7203(7) 0.9142(8) 0.090(8) Uani 1 1 d . . . . .
C261 C 0.6753(15) 0.5336(9) 0.7055(7) 0.118(12) Uani 1 1 d . . . . .
C262 C 0.4787(11) 0.5802(6) 0.9302(5) 0.060(6) Uani 1 1 d . . . . .
C263 C 0.4212(11) 0.5143(6) 0.9000(6) 0.053(5) Uani 1 1 d . . . . .
C264 C 0.4625(11) 0.5189(6) 0.9283(6) 0.053(5) Uani 1 1 d . . . . .
C265 C 0.5548(10) 0.5836(7) 0.9838(5) 0.051(5) Uani 1 1 d . . . . .
C266 C 0.5492(11) 0.5690(7) 1.0100(5) 0.056(6) Uani 1 1 d . . . . .
C267 C 0.6049(11) 0.5889(6) 1.0414(6) 0.051(6) Uani 1 1 d . . . . .
C268 C 0.6610(12) 0.6196(6) 1.0465(5) 0.055(6) Uani 1 1 d . . . . .
C269 C 0.6598(9) 0.6313(6) 1.0184(5) 0.045(5) Uani 1 1 d . . . . .
C270 C 0.6070(10) 0.6138(5) 0.9852(5) 0.044(5) Uani 1 1 d . . . . .
C271 C 0.7214(11) 0.6858(7) 1.0043(5) 0.054(6) Uani 1 1 d . . . . .
C272 C 0.7853(10) 0.6665(8) 1.0358(7) 0.067(6) Uani 1 1 d . . . . .
C273 C 0.8211(18) 0.6959(10) 1.0317(9) 0.116(11) Uani 1 1 d . . . . .
C274 C 0.6553(12) 0.5936(7) 1.1012(6) 0.078(7) Uani 1 1 d . . . . .
C275 C 0.4131(11) 0.6350(5) 1.0049(5) 0.044(5) Uani 1 1 d . . . . .
C276 C 0.3421(11) 0.5758(6) 0.9876(5) 0.051(5) Uani 1 1 d . . . . .
C277 C 0.3891(12) 0.5869(6) 1.0209(5) 0.057(6) Uani 1 1 d . . . . .
C278 C 0.4852(11) 0.6508(5) 1.0666(5) 0.046(5) Uani 1 1 d . . . . .
C279 C 0.4780(9) 0.6483(5) 1.0996(5) 0.038(4) Uani 1 1 d . . . . .
C280 C 0.5294(10) 0.6734(6) 1.1330(5) 0.043(5) Uani 1 1 d . U . . .
C281 C 0.5861(11) 0.6987(5) 1.1334(5) 0.046(5) Uani 1 1 d . . . . .
C282 C 0.5922(10) 0.7005(5) 1.0987(5) 0.043(5) Uani 1 1 d . . . . .
C283 C 0.5412(10) 0.6760(5) 1.0642(5) 0.046(5) Uani 1 1 d . . . . .
C284 C 0.6577(10) 0.7454(7) 1.0746(5) 0.050(5) Uani 1 1 d . . . . .
C285 C 0.7120(12) 0.7386(8) 1.1225(7) 0.075(7) Uani 1 1 d . . . . .
C286 C 0.7566(13) 0.7672(8) 1.1141(7) 0.087(8) Uani 1 1 d . . . . .
C287 C 0.5713(11) 0.6916(6) 1.1989(5) 0.060(6) Uani 1 1 d . . . . .
C288 C 0.3633(11) 0.7037(6) 0.9924(5) 0.047(5) Uani 1 1 d . . . . .
C289 C 0.2502(11) 0.6871(8) 0.9896(6) 0.066(7) Uani 1 1 d . . . . .
C290 C 0.2725(11) 0.7291(6) 1.0110(5) 0.049(5) Uani 1 1 d . . . . .
C291 C 0.3868(12) 0.7820(6) 1.0327(5) 0.050(5) Uani 1 1 d . . . . .
C292 C 0.3557(12) 0.8116(8) 1.0383(6) 0.063(6) Uani 1 1 d . . . . .
C293 C 0.3997(14) 0.8531(7) 1.0581(5) 0.065(7) Uani 1 1 d . . . . .
C294 C 0.4693(11) 0.8605(6) 1.0686(5) 0.049(5) Uani 1 1 d . . . . .
C295 C 0.4942(12) 0.8291(6) 1.0635(5) 0.050(6) Uani 1 1 d . . . . .
C296 C 0.4535(12) 0.7878(6) 1.0444(5) 0.053(6) Uani 1 1 d . . . . .
C297 C 0.6083(12) 0.8147(6) 1.0592(5) 0.053(6) Uani 1 1 d . . . . .
C298 C 0.6052(12) 0.8747(6) 1.1098(5) 0.053(5) Uani 1 1 d . . . . .
C299 C 0.6660(11) 0.8732(6) 1.1111(5) 0.050(5) Uani 1 1 d . . . . .
C300 C 0.3078(15) 0.8792(7) 1.0527(6) 0.079(8) Uani 1 1 d . . . . .
C301 C 0.3744(12) 0.7219(7) 0.9203(6) 0.051(5) Uani 1 1 d . . . . .
C302 C 0.2630(13) 0.7085(8) 0.9134(6) 0.075(7) Uani 1 1 d . . . . .
C303 C 0.2866(12) 0.7519(7) 0.9328(6) 0.061(6) Uani 1 1 d . . . . .
C304 C 0.4057(12) 0.7989(7) 0.9514(6) 0.060(6) Uani 1 1 d . U . . .
C305 C 0.3825(14) 0.8302(8) 0.9524(6) 0.075(8) Uani 1 1 d . . . . .
C306 C 0.4248(17) 0.8686(7) 0.9673(7) 0.075(8) Uani 1 1 d . . . . .
C307 C 0.4921(16) 0.8782(6) 0.9811(6) 0.072(7) Uani 1 1 d . . . . .
C308 C 0.5186(14) 0.8457(8) 0.9806(6) 0.069(7) Uani 1 1 d . . . . .
C309 C 0.4723(11) 0.8051(6) 0.9650(5) 0.051(6) Uani 1 1 d . . . . .
C310 C 0.6278(14) 0.8271(7) 0.9832(6) 0.068(7) Uani 1 1 d . . . . .
C311 C 0.6222(19) 0.8938(7) 1.0262(6) 0.098(11) Uani 1 1 d . . . . .
C312 C 0.6840(17) 0.8866(8) 1.0305(7) 0.097(10) Uani 1 1 d . . . . .
C313 C 0.3339(18) 0.8972(8) 0.9611(10) 0.112(11) Uani 1 1 d . . . . .
O314 O 0.2408(15) 0.3897(9) 0.7464(9) 0.180(11) Uiso 1 1 d . . . . .
C315 C 0.166(5) 0.962(3) 0.199(3) 0.37(5) Uani 1 1 d . U . . .
O316 O 0.200(3) 0.3808(17) 0.7149(16) 0.32(2) Uiso 1 1 d . . . . .
O47 O -0.005(5) 0.624(3) 0.883(3) 0.32(4) Uiso 0.5 1 d . . P . .
C317 C 0.047(3) 0.5273(17) 0.8778(16) 0.22(2) Uani 1 1 d . U . . .
O227 O 0.823(2) 0.9653(13) 0.8296(12) 0.113(13) Uiso 0.5 1 d . . P . .
O228 O -0.020(2) 0.5691(14) 0.9091(13) 0.130(14) Uiso 0.5 1 d . . P . .
O229 O 0.804(3) 0.9583(17) 1.0286(15) 0.167(19) Uiso 0.5 1 d . . P . .
O230 O 0.039(2) 0.7761(16) 0.6262(15) 0.155(17) Uiso 0.5 1 d . . P . .
O231 O 0.955(3) 0.5172(17) 0.9331(15) 0.166(19) Uiso 0.5 1 d . . P . .
O232 O 0.939(3) 0.9842(18) 0.4263(16) 0.18(2) Uiso 0.5 1 d . . P . .
O233 O 0.059(3) 0.376(2) 0.1842(18) 0.20(2) Uiso 0.5 1 d . . P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 C315 1.40(10) . ?
Ni1 O6 2.000(13) . ?
Ni1 O7 2.002(13) . ?
Ni1 O5 2.035(18) . ?
Ni1 O3 2.109(16) . ?
Ni1 O1 2.117(14) . ?
Ni1 O2 2.113(13) . ?
Ni2 N21 2.055(18) . ?
Ni2 O10 2.066(12) . ?
Ni2 O5 2.073(15) . ?
Ni2 N1 2.075(17) . ?
Ni2 O7 2.089(13) . ?
Ni2 C315 1.99(11) . ?
Ni2 O9 2.155(16) . ?
Ni3 N5 2.036(15) . ?
Ni3 N9 2.058(16) . ?
Ni3 O7 2.057(13) . ?
Ni3 O6 2.065(13) . ?
Ni3 O10 2.065(13) . ?
Ni3 O8 2.121(14) . ?
Ni4 O10 2.055(12) . ?
Ni4 O5 2.056(16) . ?
Ni4 O6 2.068(14) . ?
Ni4 N13 2.065(16) . ?
Ni4 N17 2.076(18) . ?
Ni4 O4 2.175(15) . ?
Ni4 C315 2.32(10) . ?
Ni5 O11 2.035(10) . ?
Ni5 N4 2.061(16) . ?
Ni5 O13 2.083(12) . ?
Ni5 N24 2.094(19) . ?
Ni5 O16 2.100(14) . ?
Ni5 O15 2.154(13) . ?
Ni6 O14 2.025(13) . ?
Ni6 O13 2.042(13) . ?
Ni6 O16 2.041(14) . ?
Ni6 O19 2.115(14) . ?
Ni6 O18 2.119(16) . ?
Ni6 O20 2.142(15) . ?
Ni7 O14 2.077(13) . ?
Ni7 O11 2.078(11) . ?
Ni7 N8 2.082(15) . ?
Ni7 N12 2.094(16) . ?
Ni7 O13 2.095(11) . ?
Ni7 O12 2.136(12) . ?
Ni8 N16 2.049(14) . ?
Ni8 O16 2.048(12) . ?
Ni8 N20 2.057(16) . ?
Ni8 O14 2.071(12) . ?
Ni8 O11 2.074(12) . ?
Ni8 O17 2.141(14) . ?
Ni9 O29 2.017(15) . ?
Ni9 O32 2.032(18) . ?
Ni9 O30 2.041(15) . ?
Ni9 O27 2.086(16) . ?
Ni9 O25 2.10(2) . ?
Ni9 O26 2.102(17) . ?
Ni10 O34 2.059(16) . ?
Ni10 O29 2.066(16) . ?
Ni10 N37 2.075(18) . ?
Ni10 O30 2.087(15) . ?
Ni10 N41 2.10(2) . ?
Ni10 O28 2.177(19) . ?
Ni11 O32 2.047(14) . ?
Ni11 O30 2.068(18) . ?
Ni11 O34 2.077(13) . ?
Ni11 N25 2.07(2) . ?
Ni11 N45 2.076(19) . ?
Ni11 O33 2.184(15) . ?
Ni12 N33 2.02(2) . ?
Ni12 O34 2.037(14) . ?
Ni12 N29 2.03(3) . ?
Ni12 O32 2.090(15) . ?
Ni12 O31 2.129(16) . ?
Ni12 O29 2.15(2) . ?
Ni13 O39 2.043(13) . ?
Ni13 O40 2.067(13) . ?
Ni13 O35 2.073(12) . ?
Ni13 N40 2.082(17) . ?
Ni13 N44 2.107(17) . ?
Ni13 O41 2.126(13) . ?
Ni14 N48 2.032(17) . ?
Ni14 O35 2.051(14) . ?
Ni14 O37 2.068(14) . ?
Ni14 O39 2.066(13) . ?
Ni14 N28 2.14(2) . ?
Ni14 O36 2.171(17) . ?
Ni15 O37 2.017(14) . ?
Ni15 O39 2.063(14) . ?
Ni15 O40 2.065(15) . ?
Ni15 O42 2.089(18) . ?
Ni15 O43 2.114(16) . ?
Ni15 O44 2.147(18) . ?
Ni16 O40 2.036(13) . ?
Ni16 N36 2.06(2) . ?
Ni16 O35 2.066(12) . ?
Ni16 N32 2.12(2) . ?
Ni16 O37 2.125(14) . ?
Ni16 O38 2.141(16) . ?
Ni17 O55 1.990(12) . ?
Ni17 O56 2.015(13) . ?
Ni17 O58 2.048(11) . ?
Ni17 O52 2.107(13) . ?
Ni17 O53 2.118(13) . ?
Ni17 O51 2.123(13) . ?
Ni18 N69 2.038(15) . ?
Ni18 O58 2.031(12) . ?
Ni18 O60 2.059(11) . ?
Ni18 N49 2.103(15) . ?
Ni18 O56 2.110(12) . ?
Ni18 O59 2.137(12) . ?
Ni19 O60 2.036(10) . ?
Ni19 N53 2.045(14) . ?
Ni19 O55 2.060(12) . ?
Ni19 O58 2.082(11) . ?
Ni19 N57 2.086(15) . ?
Ni19 O57 2.165(12) . ?
Ni20 O60 2.036(11) . ?
Ni20 N61 2.042(14) . ?
Ni20 O56 2.076(12) . ?
Ni20 O55 2.106(11) . ?
Ni20 N65 2.100(15) . ?
Ni20 O54 2.170(12) . ?
Ni21 O63 2.065(13) . ?
Ni21 O61 2.066(13) . ?
Ni21 O64 2.077(15) . ?
Ni21 N72 2.086(19) . ?
Ni21 N52 2.091(18) . ?
Ni21 O62 2.153(15) . ?
Ni22 N64 2.001(19) . ?
Ni22 O64 2.039(13) . ?
Ni22 N68 2.068(19) . ?
Ni22 O61 2.098(14) . ?
Ni22 O65 2.099(14) . ?
Ni22 O66 2.157(16) . ?
Ni23 N56 2.019(17) . ?
Ni23 O65 2.045(14) . ?
Ni23 O63 2.056(14) . ?
Ni23 N60 2.062(16) . ?
Ni23 O61 2.100(13) . ?
Ni23 O69 2.186(14) . ?
Ni24 O63 1.980(15) . ?
Ni24 O65 1.997(14) . ?
Ni24 O70 2.045(18) . ?
Ni24 O64 2.061(15) . ?
Ni24 O67 2.079(16) . ?
Ni24 O68 2.112(15) . ?
Ni25 O88 2.005(12) . ?
Ni25 O85 2.036(12) . ?
Ni25 O86 2.050(13) . ?
Ni25 O81 2.115(13) . ?
Ni25 O83 2.119(13) . ?
Ni25 O82 2.139(14) . ?
Ni26 N81 2.041(16) . ?
Ni26 O86 2.051(12) . ?
Ni26 N77 2.064(14) . ?
Ni26 O90 2.074(11) . ?
Ni26 O85 2.084(12) . ?
Ni26 O84 2.116(12) . ?
Ni27 N85 2.045(15) . ?
Ni27 O90 2.049(12) . ?
Ni27 O88 2.066(12) . ?
Ni27 O85 2.074(12) . ?
Ni27 N89 2.081(15) . ?
Ni27 O87 2.142(14) . ?
Ni28 N73 2.037(16) . ?
Ni28 O90 2.041(11) . ?
Ni28 O86 2.084(12) . ?
Ni28 O88 2.111(12) . ?
Ni28 N93 2.106(16) . ?
Ni28 O89 2.192(13) . ?
Ni29 O94 2.025(11) . ?
Ni29 N84 2.043(16) . ?
Ni29 N80 2.053(15) . ?
Ni29 O93 2.064(13) . ?
Ni29 O91 2.087(13) . ?
Ni29 O92 2.155(14) . ?
Ni30 N96 1.99(2) . ?
Ni30 O96 2.056(12) . ?
Ni30 N76 2.064(16) . ?
Ni30 O91 2.086(12) . ?
Ni30 O93 2.128(15) . ?
Ni30 O95 2.192(14) . ?
Ni31 O91 2.029(11) . ?
Ni31 O96 2.060(12) . ?
Ni31 N88 2.055(15) . ?
Ni31 N92 2.089(15) . ?
Ni31 O94 2.089(13) . ?
Ni31 O97 2.163(12) . ?
Ni32 O96 2.001(14) . ?
Ni32 O93 2.029(13) . ?
Ni32 O94 2.030(12) . ?
Ni32 O99 2.085(17) . ?
Ni32 O100 2.091(13) . ?
Ni32 O98 2.128(16) . ?
S1 O114 1.411(17) . ?
S1 O199 1.49(8) 2_666 ?
S1 O116 1.475(15) . ?
S1 O113 1.502(14) . ?
S1 O115 1.527(14) . ?
S2 O119 1.34(2) . ?
S2 O118 1.35(3) . ?
S2 O117 1.467(16) . ?
S2 O120 1.536(17) . ?
S3 O122 1.36(5) . ?
S3 O123 1.21(3) . ?
S3 O126 1.35(5) . ?
S3 O125 1.48(3) . ?
S3 O121 1.514(17) . ?
S3 O127 1.56(2) . ?
S3 O124 1.60(2) . ?
S3 O159 1.57(7) 2_666 ?
S4 O130 1.38(4) . ?
S4 O133 1.38(3) . ?
S4 O132 1.44(3) . ?
S4 O129 1.46(3) . ?
S4 O128 1.529(17) . ?
S4 O131 1.56(2) . ?
S4 O134 1.55(2) . ?
S5 O80 1.38(2) . ?
S5 O81 1.513(17) . ?
S5 O79 1.65(3) . ?
S6 O100 1.505(16) . ?
S6 O97 1.528(16) . ?
S6 O102 1.68(2) . ?
S6 O101 1.94(10) . ?
S7 O72 1.42(2) . ?
S7 O69 1.470(15) . ?
S7 O71 1.62(3) . ?
S7 O70 1.618(18) . ?
S8 O137 1.448(19) . ?
S8 O135 1.457(17) . ?
S8 O138 1.55(2) . ?
S8 O136 1.573(18) . ?
S9 O139 1.442(15) . ?
S9 O142 1.447(16) . ?
S9 O141 1.50(2) . ?
S9 O140 1.57(2) . ?
S10 O143 1.462(15) . ?
S10 O144 1.509(17) . ?
S10 O146 1.501(17) . ?
S10 O145 1.505(15) . ?
S11 O147 1.61(3) . ?
S11 O150 1.72(4) . ?
S11 O148 1.95(5) . ?
O5 C315 0.74(10) . ?
O21 C6 1.37(2) . ?
O21 C13 1.47(2) . ?
O22 C19 1.38(2) . ?
O22 C26 1.51(3) . ?
O23 C32 1.37(2) . ?
O23 C39 1.46(2) . ?
O24 C45 1.36(2) . ?
O24 C52 1.46(2) . ?
O45 C85 1.45(3) . ?
O45 C92 1.54(4) . ?
O46 C98 1.27(3) . ?
O46 C105 1.6(2) . ?
O226 C111 1.34(3) . ?
O226 C118 1.41(3) . ?
O48 C124 1.37(2) . ?
O48 C131 1.47(3) . ?
O49 C137 1.34(2) . ?
O49 C144 1.53(3) . ?
O50 C150 1.41(2) . ?
O50 C157 1.45(2) . ?
O73 C163 1.37(2) . ?
O73 C170 1.42(3) . ?
O74 C176 1.34(2) . ?
O74 C183 1.44(2) . ?
O75 C189 1.35(2) . ?
O75 C196 1.44(3) . ?
O76 C202 1.36(2) . ?
O76 C209 1.47(2) . ?
O77 C215 1.36(3) . ?
O77 C222 1.46(3) . ?
O78 C228 1.42(3) . ?
O78 C235 1.44(3) . ?
O82 C317 1.61(5) . ?
O102 O103 1.63(3) . ?
O103 O106 1.42(5) . ?
O103 O105 1.53(3) . ?
O103 O104 1.62(5) . ?
O107 C241 1.40(2) . ?
O107 C248 1.49(3) . ?
O108 C261 1.39(3) . ?
O108 C254 1.42(2) . ?
O109 C267 1.38(2) . ?
O109 C274 1.45(2) . ?
O110 C287 1.39(2) . ?
O110 C280 1.40(2) . ?
O111 C293 1.37(3) . ?
O111 C300 1.37(3) . ?
O112 C306 1.38(3) . ?
O112 C313 1.42(3) . ?
O115 O199 1.52(8) 2_666 ?
O116 O199 1.73(8) 2_666 ?
O121 O122 1.44(5) . ?
O122 O123 1.03(5) . ?
O123 O124 1.83(5) . ?
O124 O125 1.41(4) . ?
O125 O159 0.89(7) 2_666 ?
O125 O126 1.26(5) . ?
O126 O159 1.24(8) 2_666 ?
O126 O127 1.53(5) . ?
O129 O130 1.33(4) . ?
O129 O134 1.52(3) . ?
O130 O131 1.40(4) . ?
O131 O132 1.46(4) . ?
O132 O133 1.41(4) . ?
O133 O134 1.33(3) . ?
O151 O152 1.24(5) . ?
O159 O125 0.89(7) 2_666 ?
O159 O126 1.24(8) 2_666 ?
O159 S3 1.57(7) 2_666 ?
O164 O165 1.37(3) . ?
O165 O166 1.55(4) . ?
O169 O170 1.70(4) . ?
O175 O176 1.77(5) . ?
O176 O177 1.56(4) . ?
O180 O181 1.69(3) . ?
O181 O182 1.60(3) . ?
O182 O183 1.54(3) . ?
O183 O184 1.45(5) . ?
O193 O194 1.26(6) . ?
O198 O219 1.63(7) 1_445 ?
O199 S1 1.49(8) 2_666 ?
O199 O115 1.52(8) 2_666 ?
O199 O116 1.73(8) 2_666 ?
O200 C27 1.30(9) 2_666 ?
O219 O227 1.10(5) . ?
O219 O198 1.63(7) 1_665 ?
O224 C58 1.36(2) . ?
O224 C65 1.55(3) . ?
O225 C71 1.42(2) . ?
O225 C78 1.59(5) . ?
N1 C1 1.37(2) . ?
N1 C2 1.42(3) . ?
N2 C1 1.34(2) . ?
N2 C4 1.46(2) . ?
N2 C3 1.44(3) . ?
N3 C10 1.36(2) . ?
N3 C11 1.38(3) . ?
N3 C8 1.49(3) . ?
N4 C10 1.29(2) . ?
N4 C12 1.43(2) . ?
N5 C14 1.32(2) . ?
N5 C15 1.51(3) . ?
N6 C14 1.35(2) . ?
N6 C16 1.36(3) . ?
N6 C17 1.53(2) . ?
N7 C25 1.39(2) . ?
N7 C23 1.41(2) . ?
N7 C21 1.48(2) . ?
N8 C23 1.30(2) . ?
N8 C24 1.41(2) . ?
N9 C27 1.32(2) . ?
N9 C28 1.35(2) . ?
N10 C27 1.31(2) . ?
N10 C29 1.42(2) . ?
N10 C30 1.44(2) . ?
N11 C37 1.38(2) . ?
N11 C36 1.40(2) . ?
N11 C34 1.44(2) . ?
N12 C36 1.35(2) . ?
N12 C38 1.38(2) . ?
N13 C40 1.33(3) . ?
N13 C41 1.40(2) . ?
N14 C42 1.35(3) . ?
N14 C43 1.36(2) . ?
N14 C40 1.41(2) . ?
N15 C49 1.39(3) . ?
N15 C47 1.38(2) . ?
N15 C50 1.40(2) . ?
N16 C49 1.26(3) . ?
N16 C51 1.36(2) . ?
N17 C53 1.29(2) . ?
N17 C54 1.37(3) . ?
N18 C55 1.33(3) . ?
N18 C53 1.40(2) . ?
N18 C56 1.42(2) . ?
N19 C62 1.32(2) . ?
N19 C63 1.38(3) . ?
N19 C60 1.43(2) . ?
N20 C64 1.32(2) . ?
N20 C62 1.35(3) . ?
N21 C66 1.33(2) . ?
N21 C67 1.44(3) . ?
N22 C68 1.35(3) . ?
N22 C66 1.39(2) . ?
N22 C69 1.39(3) . ?
N23 C76 1.38(2) . ?
N23 C75 1.40(2) . ?
N23 C73 1.49(3) . ?
N24 C77 1.35(3) . ?
N24 C75 1.35(3) . ?
N25 C80 1.24(3) . ?
N25 C81 1.48(3) . ?
N26 C83 1.35(3) . ?
N26 C82 1.42(3) . ?
N26 C80 1.49(3) . ?
N27 C87 1.29(3) . ?
N27 C89 1.32(3) . ?
N27 C90 1.49(4) . ?
N28 C89 1.29(3) . ?
N28 C91 1.46(3) . ?
N29 C93 1.28(3) . ?
N29 C94 1.56(3) . ?
N30 C96 1.25(3) . ?
N30 C93 1.41(3) . ?
N30 C95 1.44(3) . ?
N31 C103 1.33(4) . ?
N31 C102 1.35(3) . ?
N31 C100 1.50(3) . ?
N32 C102 1.32(3) . ?
N32 C104 1.40(3) . ?
N33 C106 1.27(3) . ?
N33 C107 1.49(3) . ?
N34 C106 1.43(3) . ?
N34 C109 1.45(3) . ?
N34 C108 1.46(3) . ?
N35 C116 1.39(3) . ?
N35 C115 1.42(3) . ?
N35 C113 1.48(3) . ?
N36 C115 1.25(3) . ?
N36 C117 1.41(3) . ?
N37 C119 1.27(3) . ?
N37 C120 1.43(3) . ?
N38 C119 1.38(3) . ?
N38 C121 1.41(3) . ?
N38 C122 1.47(3) . ?
N39 C126 1.40(2) . ?
N39 C128 1.43(2) . ?
N39 C129 1.46(3) . ?
N40 C128 1.28(2) . ?
N40 C130 1.38(2) . ?
N41 C132 1.36(3) . ?
N41 C133 1.45(3) . ?
N42 C135 1.34(3) . ?
N42 C134 1.41(3) . ?
N42 C132 1.47(3) . ?
N43 C142 1.38(2) . ?
N43 C141 1.40(2) . ?
N43 C139 1.48(2) . ?
N44 C141 1.25(2) . ?
N44 C143 1.39(2) . ?
N45 C145 1.33(3) . ?
N45 C146 1.46(3) . ?
N46 C147 1.35(3) . ?
N46 C148 1.42(3) . ?
N46 C145 1.45(3) . ?
N47 C154 1.34(2) . ?
N47 C155 1.38(3) . ?
N47 C152 1.43(3) . ?
N48 C154 1.32(2) . ?
N48 C156 1.44(2) . ?
N49 C158 1.27(2) . ?
N49 C159 1.39(2) . ?
N50 C158 1.39(2) . ?
N50 C160 1.40(3) . ?
N50 C161 1.41(3) . ?
N51 C167 1.36(3) . ?
N51 C168 1.42(3) . ?
N51 C165 1.45(3) . ?
N52 C167 1.27(3) . ?
N52 C169 1.38(3) . ?
N53 C171 1.32(2) . ?
N53 C172 1.40(2) . ?
N54 C173 1.36(2) . ?
N54 C174 1.41(2) . ?
N54 C171 1.46(2) . ?
N55 C181 1.38(2) . ?
N55 C180 1.39(2) . ?
N55 C178 1.44(2) . ?
N56 C180 1.37(2) . ?
N56 C182 1.45(3) . ?
N57 C184 1.30(2) . ?
N57 C185 1.34(2) . ?
N58 C184 1.35(2) . ?
N58 C186 1.40(2) . ?
N58 C187 1.42(2) . ?
N59 C193 1.37(2) . ?
N59 C191 1.39(2) . ?
N59 C194 1.46(3) . ?
N60 C193 1.36(2) . ?
N60 C195 1.38(3) . ?
N61 C197 1.33(2) . ?
N61 C198 1.35(2) . ?
N62 C200 1.33(2) . ?
N62 C197 1.41(2) . ?
N62 C199 1.43(2) . ?
N63 C204 1.40(2) . ?
N63 C206 1.39(2) . ?
N63 C207 1.42(3) . ?
N64 C206 1.30(2) . ?
N64 C208 1.51(3) . ?
N65 C210 1.28(2) . ?
N65 C211 1.39(2) . ?
N66 C212 1.40(3) . ?
N66 C210 1.40(2) . ?
N66 C213 1.44(3) . ?
N67 C219 1.34(3) . ?
N67 C220 1.39(3) . ?
N67 C217 1.44(3) . ?
N68 C219 1.33(3) . ?
N68 C221 1.36(3) . ?
N69 C224 1.37(2) . ?
N69 C223 1.43(2) . ?
N70 C223 1.37(2) . ?
N70 C225 1.36(2) . ?
N70 C226 1.44(2) . ?
N71 C233 1.37(2) . ?
N71 C232 1.37(2) . ?
N71 C230 1.50(3) . ?
N72 C232 1.36(3) . ?
N72 C234 1.46(3) . ?
N73 C236 1.40(2) . ?
N73 C237 1.40(2) . ?
N74 C236 1.38(2) . ?
N74 C238 1.38(2) . ?
N74 C239 1.45(2) . ?
N75 C246 1.41(3) . ?
N75 C243 1.44(2) . ?
N75 C245 1.46(2) . ?
N76 C245 1.36(3) . ?
N76 C247 1.41(3) . ?
N77 C249 1.29(2) . ?
N77 C250 1.40(2) . ?
N78 C252 1.39(2) . ?
N78 C249 1.42(2) . ?
N78 C251 1.43(2) . ?
N79 C258 1.35(2) . ?
N79 C259 1.35(2) . ?
N79 C256 1.45(2) . ?
N80 C258 1.30(2) . ?
N80 C260 1.40(3) . ?
N81 C262 1.40(2) . ?
N81 C263 1.42(2) . ?
N82 C264 1.41(2) . ?
N82 C262 1.41(2) . ?
N82 C265 1.47(2) . ?
N83 C272 1.38(2) . ?
N83 C271 1.39(2) . ?
N83 C269 1.47(2) . ?
N84 C271 1.32(2) . ?
N84 C273 1.44(3) . ?
N85 C275 1.31(2) . ?
N85 C276 1.41(2) . ?
N86 C275 1.35(2) . ?
N86 C277 1.43(2) . ?
N86 C278 1.43(2) . ?
N87 C285 1.35(2) . ?
N87 C284 1.42(2) . ?
N87 C282 1.43(2) . ?
N88 C284 1.32(2) . ?
N88 C286 1.42(3) . ?
N89 C288 1.32(2) . ?
N89 C289 1.42(2) . ?
N90 C290 1.36(2) . ?
N90 C288 1.44(2) . ?
N90 C291 1.47(3) . ?
N91 C298 1.37(2) . ?
N91 C297 1.40(2) . ?
N91 C295 1.43(3) . ?
N92 C297 1.33(2) . ?
N92 C299 1.41(2) . ?
N93 C301 1.27(2) . ?
N93 C302 1.40(2) . ?
N94 C303 1.38(3) . ?
N94 C301 1.43(2) . ?
N94 C304 1.45(3) . ?
N95 C308 1.31(3) . ?
N95 C311 1.44(3) . ?
N95 C310 1.47(3) . ?
N96 C310 1.29(3) . ?
N96 C312 1.48(3) . ?
C2 C3 1.38(3) . ?
C4 C9 1.34(3) . ?
C4 C5 1.41(3) . ?
C5 C6 1.43(3) . ?
C6 C7 1.35(3) . ?
C7 C8 1.33(3) . ?
C8 C9 1.35(3) . ?
C11 C12 1.40(3) . ?
C15 C16 1.22(3) . ?
C17 C22 1.35(3) . ?
C17 C18 1.38(3) . ?
C18 C19 1.43(3) . ?
C19 C20 1.36(3) . ?
C20 C21 1.44(2) . ?
C21 C22 1.30(3) . ?
C24 C25 1.36(3) . ?
C27 O200 1.30(9) 2_666 ?
C28 C29 1.34(3) . ?
C30 C35 1.35(3) . ?
C30 C31 1.48(2) . ?
C31 C32 1.38(3) . ?
C32 C33 1.34(3) . ?
C33 C34 1.43(3) . ?
C34 C35 1.34(3) . ?
C37 C38 1.37(3) . ?
C41 C42 1.43(3) . ?
C43 C48 1.39(3) . ?
C43 C44 1.50(3) . ?
C44 C45 1.33(3) . ?
C45 C46 1.38(3) . ?
C46 C47 1.36(3) . ?
C47 C48 1.42(3) . ?
C50 C51 1.44(3) . ?
C54 C55 1.42(3) . ?
C56 C57 1.38(3) . ?
C56 C61 1.44(3) . ?
C57 C58 1.44(3) . ?
C58 C59 1.36(3) . ?
C59 C60 1.43(2) . ?
C60 C61 1.39(3) . ?
C63 C64 1.39(3) . ?
C67 C68 1.40(3) . ?
C69 C74 1.41(3) . ?
C69 C70 1.47(3) . ?
C70 C71 1.37(3) . ?
C71 C72 1.40(3) . ?
C72 C73 1.45(3) . ?
C73 C74 1.35(3) . ?
C76 C77 1.45(3) . ?
C81 C82 1.34(4) . ?
C83 C88 1.40(3) . ?
C83 C84 1.41(3) . ?
C84 C85 1.35(3) . ?
C85 C86 1.41(3) . ?
C86 C87 1.44(3) . ?
C87 C88 1.41(3) . ?
C90 C91 1.36(3) . ?
C94 C95 1.37(4) . ?
C96 C101 1.28(3) . ?
C96 C97 1.59(4) . ?
C97 C98 1.43(6) . ?
C98 C99 1.25(5) . ?
C99 C100 1.45(4) . ?
C100 C101 1.48(4) . ?
C103 C104 1.30(4) . ?
C107 C108 1.33(3) . ?
C109 C114 1.31(3) . ?
C109 C110 1.41(3) . ?
C110 C111 1.32(3) . ?
C111 C112 1.45(4) . ?
C112 C113 1.39(3) . ?
C113 C114 1.36(3) . ?
C116 C117 1.40(4) . ?
C120 C121 1.41(3) . ?
C122 C123 1.40(3) . ?
C122 C127 1.45(3) . ?
C123 C124 1.30(3) . ?
C124 C125 1.41(3) . ?
C125 C126 1.40(3) . ?
C126 C127 1.37(3) . ?
C129 C130 1.42(3) . ?
C133 C134 1.40(3) . ?
C135 C136 1.44(3) . ?
C135 C140 1.47(3) . ?
C136 C137 1.38(3) . ?
C137 C138 1.42(3) . ?
C138 C139 1.39(3) . ?
C139 C140 1.36(3) . ?
C142 C143 1.30(3) . ?
C146 C147 1.30(3) . ?
C148 C149 1.44(3) . ?
C148 C153 1.44(3) . ?
C149 C150 1.37(3) . ?
C150 C151 1.40(3) . ?
C151 C152 1.46(3) . ?
C152 C153 1.38(3) . ?
C155 C156 1.36(3) . ?
C159 C160 1.34(3) . ?
C161 C162 1.40(3) . ?
C161 C166 1.45(3) . ?
C162 C163 1.42(3) . ?
C163 C164 1.38(3) . ?
C164 C165 1.38(3) . ?
C165 C166 1.42(3) . ?
C168 C169 1.32(3) . ?
C172 C173 1.39(3) . ?
C174 C179 1.36(2) . ?
C174 C175 1.42(2) . ?
C175 C176 1.39(3) . ?
C176 C177 1.40(3) . ?
C177 C178 1.45(3) . ?
C178 C179 1.37(3) . ?
C181 C182 1.40(3) . ?
C185 C186 1.34(3) . ?
C187 C192 1.37(3) . ?
C187 C188 1.42(2) . ?
C188 C189 1.38(3) . ?
C189 C190 1.43(3) . ?
C190 C191 1.48(3) . ?
C191 C192 1.39(3) . ?
C194 C195 1.29(3) . ?
C198 C199 1.35(3) . ?
C200 C205 1.40(3) . ?
C200 C201 1.42(3) . ?
C201 C202 1.45(3) . ?
C202 C203 1.41(3) . ?
C203 C204 1.45(3) . ?
C204 C205 1.38(3) . ?
C207 C208 1.31(3) . ?
C211 C212 1.35(3) . ?
C213 C214 1.37(3) . ?
C213 C218 1.39(3) . ?
C214 C215 1.46(3) . ?
C215 C216 1.42(3) . ?
C216 C217 1.38(3) . ?
C217 C218 1.42(3) . ?
C220 C221 1.25(3) . ?
C224 C225 1.39(3) . ?
C226 C231 1.36(3) . ?
C226 C227 1.41(2) . ?
C227 C228 1.40(3) . ?
C228 C229 1.35(3) . ?
C229 C230 1.42(3) . ?
C230 C231 1.36(3) . ?
C233 C234 1.34(3) . ?
C237 C238 1.40(3) . ?
C239 C244 1.39(3) . ?
C239 C240 1.42(2) . ?
C240 C241 1.33(3) . ?
C241 C242 1.39(3) . ?
C242 C243 1.43(2) . ?
C243 C244 1.38(3) . ?
C246 C247 1.28(3) . ?
C250 C251 1.32(2) . ?
C252 C257 1.37(2) . ?
C252 C253 1.44(2) . ?
C253 C254 1.33(3) . ?
C254 C255 1.47(3) . ?
C255 C256 1.38(3) . ?
C256 C257 1.40(3) . ?
C259 C260 1.29(3) . ?
C263 C264 1.28(3) . ?
C265 C270 1.38(3) . ?
C265 C266 1.40(2) . ?
C266 C267 1.40(3) . ?
C267 C268 1.39(3) . ?
C268 C269 1.38(3) . ?
C269 C270 1.42(2) . ?
C272 C273 1.30(3) . ?
C276 C277 1.41(3) . ?
C278 C279 1.35(2) . ?
C278 C283 1.38(3) . ?
C279 C280 1.40(2) . ?
C280 C281 1.34(3) . ?
C281 C282 1.40(2) . ?
C282 C283 1.41(2) . ?
C285 C286 1.46(3) . ?
C289 C290 1.37(3) . ?
C291 C296 1.36(3) . ?
C291 C292 1.37(3) . ?
C292 C293 1.45(3) . ?
C293 C294 1.40(3) . ?
C294 C295 1.36(3) . ?
C295 C296 1.42(3) . ?
C298 C299 1.26(3) . ?
C302 C303 1.42(3) . ?
C304 C309 1.37(3) . ?
C304 C305 1.39(3) . ?
C305 C306 1.36(3) . ?
C306 C307 1.36(3) . ?
C307 C308 1.48(3) . ?
C308 C309 1.45(3) . ?
C311 C312 1.38(4) . ?
O314 O316 1.31(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C315 Ni1 O6 83(4) . . ?
C315 Ni1 O7 69(4) . . ?
O6 Ni1 O7 81.5(5) . . ?
C315 Ni1 O5 13(5) . . ?
O6 Ni1 O5 82.5(6) . . ?
O7 Ni1 O5 82.0(6) . . ?
C315 Ni1 O3 165(4) . . ?
O6 Ni1 O3 90.7(6) . . ?
O7 Ni1 O3 96.1(6) . . ?
O5 Ni1 O3 173.1(7) . . ?
C315 Ni1 O1 106(4) . . ?
O6 Ni1 O1 93.2(6) . . ?
O7 Ni1 O1 172.9(6) . . ?
O5 Ni1 O1 92.6(6) . . ?
O3 Ni1 O1 88.7(6) . . ?
C315 Ni1 O2 92(4) . . ?
O6 Ni1 O2 174.6(6) . . ?
O7 Ni1 O2 93.9(6) . . ?
O5 Ni1 O2 94.0(6) . . ?
O3 Ni1 O2 92.7(6) . . ?
O1 Ni1 O2 91.1(6) . . ?
N21 Ni2 O10 101.4(6) . . ?
N21 Ni2 O5 94.3(7) . . ?
O10 Ni2 O5 82.4(6) . . ?
N21 Ni2 N1 91.7(7) . . ?
O10 Ni2 N1 96.1(6) . . ?
O5 Ni2 N1 174.0(7) . . ?
N21 Ni2 O7 172.6(6) . . ?
O10 Ni2 O7 80.9(5) . . ?
O5 Ni2 O7 79.0(6) . . ?
N1 Ni2 O7 95.1(6) . . ?
N21 Ni2 C315 115(3) . . ?
O10 Ni2 C315 83(3) . . ?
O5 Ni2 C315 21(3) . . ?
N1 Ni2 C315 153(3) . . ?
O7 Ni2 C315 58(3) . . ?
N21 Ni2 O9 91.0(6) . . ?
O10 Ni2 O9 165.4(6) . . ?
O5 Ni2 O9 89.1(6) . . ?
N1 Ni2 O9 91.1(7) . . ?
O7 Ni2 O9 85.8(6) . . ?
C315 Ni2 O9 85(3) . . ?
N5 Ni3 N9 92.7(6) . . ?
N5 Ni3 O7 96.3(6) . . ?
N9 Ni3 O7 171.0(5) . . ?
N5 Ni3 O6 175.0(6) . . ?
N9 Ni3 O6 92.4(5) . . ?
O7 Ni3 O6 78.6(5) . . ?
N5 Ni3 O10 98.0(6) . . ?
N9 Ni3 O10 97.4(6) . . ?
O7 Ni3 O10 81.7(5) . . ?
O6 Ni3 O10 81.6(5) . . ?
N5 Ni3 O8 89.5(6) . . ?
N9 Ni3 O8 90.3(6) . . ?
O7 Ni3 O8 89.4(5) . . ?
O6 Ni3 O8 90.2(5) . . ?
O10 Ni3 O8 168.9(5) . . ?
O10 Ni4 O5 83.1(6) . . ?
O10 Ni4 O6 81.8(5) . . ?
O5 Ni4 O6 80.4(6) . . ?
O10 Ni4 N13 100.2(5) . . ?
O5 Ni4 N13 172.5(7) . . ?
O6 Ni4 N13 93.4(6) . . ?
O10 Ni4 N17 98.0(6) . . ?
O5 Ni4 N17 92.2(6) . . ?
O6 Ni4 N17 172.5(5) . . ?
N13 Ni4 N17 94.0(6) . . ?
O10 Ni4 O4 167.2(6) . . ?
O5 Ni4 O4 86.6(6) . . ?
O6 Ni4 O4 89.1(5) . . ?
N13 Ni4 O4 89.2(6) . . ?
N17 Ni4 O4 89.8(6) . . ?
O10 Ni4 C315 76(3) . . ?
O5 Ni4 C315 18(3) . . ?
O6 Ni4 C315 63(3) . . ?
N13 Ni4 C315 156(3) . . ?
N17 Ni4 C315 110(3) . . ?
O4 Ni4 C315 92(3) . . ?
O11 Ni5 N4 98.7(6) . . ?
O11 Ni5 O13 83.1(4) . . ?
N4 Ni5 O13 93.2(5) . . ?
O11 Ni5 N24 101.1(6) . . ?
N4 Ni5 N24 89.8(6) . . ?
O13 Ni5 N24 174.4(7) . . ?
O11 Ni5 O16 81.7(5) . . ?
N4 Ni5 O16 173.7(6) . . ?
O13 Ni5 O16 80.6(5) . . ?
N24 Ni5 O16 96.2(6) . . ?
O11 Ni5 O15 167.2(6) . . ?
N4 Ni5 O15 91.4(6) . . ?
O13 Ni5 O15 88.5(5) . . ?
N24 Ni5 O15 86.8(7) . . ?
O16 Ni5 O15 87.5(5) . . ?
O14 Ni6 O13 82.6(5) . . ?
O14 Ni6 O16 81.9(5) . . ?
O13 Ni6 O16 83.0(5) . . ?
O14 Ni6 O19 174.2(6) . . ?
O13 Ni6 O19 95.7(6) . . ?
O16 Ni6 O19 92.4(6) . . ?
O14 Ni6 O18 91.6(5) . . ?
O13 Ni6 O18 173.0(5) . . ?
O16 Ni6 O18 92.4(6) . . ?
O19 Ni6 O18 89.7(6) . . ?
O14 Ni6 O20 97.4(6) . . ?
O13 Ni6 O20 96.8(6) . . ?
O16 Ni6 O20 179.3(6) . . ?
O19 Ni6 O20 88.3(6) . . ?
O18 Ni6 O20 87.8(6) . . ?
O14 Ni7 O11 81.7(5) . . ?
O14 Ni7 N8 174.1(6) . . ?
O11 Ni7 N8 98.2(5) . . ?
O14 Ni7 N12 92.5(6) . . ?
O11 Ni7 N12 97.8(5) . . ?
N8 Ni7 N12 93.4(6) . . ?
O14 Ni7 O13 80.1(5) . . ?
O11 Ni7 O13 81.7(4) . . ?
N8 Ni7 O13 94.1(5) . . ?
N12 Ni7 O13 172.6(6) . . ?
O14 Ni7 O12 92.4(5) . . ?
O11 Ni7 O12 171.9(5) . . ?
N8 Ni7 O12 87.1(5) . . ?
N12 Ni7 O12 88.0(6) . . ?
O13 Ni7 O12 91.8(5) . . ?
N16 Ni8 O16 174.9(6) . . ?
N16 Ni8 N20 93.6(6) . . ?
O16 Ni8 N20 88.9(6) . . ?
N16 Ni8 O14 96.8(6) . . ?
O16 Ni8 O14 80.7(5) . . ?
N20 Ni8 O14 169.6(6) . . ?
N16 Ni8 O11 102.1(6) . . ?
O16 Ni8 O11 82.0(5) . . ?
N20 Ni8 O11 96.5(6) . . ?
O14 Ni8 O11 81.9(5) . . ?
N16 Ni8 O17 87.1(6) . . ?
O16 Ni8 O17 88.4(5) . . ?
N20 Ni8 O17 90.5(6) . . ?
O14 Ni8 O17 89.4(5) . . ?
O11 Ni8 O17 168.0(5) . . ?
O29 Ni9 O32 84.3(7) . . ?
O29 Ni9 O30 82.2(6) . . ?
O32 Ni9 O30 82.1(7) . . ?
O29 Ni9 O27 174.8(7) . . ?
O32 Ni9 O27 92.0(8) . . ?
O30 Ni9 O27 93.7(7) . . ?
O29 Ni9 O25 96.4(8) . . ?
O32 Ni9 O25 177.2(8) . . ?
O30 Ni9 O25 95.3(8) . . ?
O27 Ni9 O25 87.2(9) . . ?
O29 Ni9 O26 94.1(7) . . ?
O32 Ni9 O26 93.6(8) . . ?
O30 Ni9 O26 174.6(9) . . ?
O27 Ni9 O26 89.8(8) . . ?
O25 Ni9 O26 89.0(9) . . ?
O34 Ni10 O29 82.4(7) . . ?
O34 Ni10 N37 100.2(7) . . ?
O29 Ni10 N37 96.1(7) . . ?
O34 Ni10 O30 82.5(6) . . ?
O29 Ni10 O30 79.9(6) . . ?
N37 Ni10 O30 174.9(7) . . ?
O34 Ni10 N41 97.6(8) . . ?
O29 Ni10 N41 173.7(7) . . ?
N37 Ni10 N41 90.1(7) . . ?
O30 Ni10 N41 93.8(7) . . ?
O34 Ni10 O28 171.6(6) . . ?
O29 Ni10 O28 91.9(7) . . ?
N37 Ni10 O28 86.4(7) . . ?
O30 Ni10 O28 90.5(7) . . ?
N41 Ni10 O28 87.4(9) . . ?
O32 Ni11 O30 81.1(7) . . ?
O32 Ni11 O34 82.1(6) . . ?
O30 Ni11 O34 82.6(6) . . ?
O32 Ni11 N25 91.9(7) . . ?
O30 Ni11 N25 173.1(7) . . ?
O34 Ni11 N25 97.0(7) . . ?
O32 Ni11 N45 174.8(8) . . ?
O30 Ni11 N45 94.2(7) . . ?
O34 Ni11 N45 99.7(6) . . ?
N25 Ni11 N45 92.7(8) . . ?
O32 Ni11 O33 87.7(6) . . ?
O30 Ni11 O33 87.2(7) . . ?
O34 Ni11 O33 166.5(7) . . ?
N25 Ni11 O33 92.1(7) . . ?
N45 Ni11 O33 89.7(6) . . ?
N33 Ni12 O34 95.9(7) . . ?
N33 Ni12 N29 94.1(10) . . ?
O34 Ni12 N29 100.0(8) . . ?
N33 Ni12 O32 171.5(9) . . ?
O34 Ni12 O32 82.0(6) . . ?
N29 Ni12 O32 94.4(8) . . ?
N33 Ni12 O31 92.0(8) . . ?
O34 Ni12 O31 167.1(9) . . ?
N29 Ni12 O31 89.6(10) . . ?
O32 Ni12 O31 88.7(7) . . ?
N33 Ni12 O29 91.8(8) . . ?
O34 Ni12 O29 81.0(7) . . ?
N29 Ni12 O29 173.9(8) . . ?
O32 Ni12 O29 79.8(6) . . ?
O31 Ni12 O29 88.6(8) . . ?
O39 Ni13 O40 81.1(5) . . ?
O39 Ni13 O35 81.5(6) . . ?
O40 Ni13 O35 81.3(5) . . ?
O39 Ni13 N40 174.6(6) . . ?
O40 Ni13 N40 93.5(6) . . ?
O35 Ni13 N40 98.0(6) . . ?
O39 Ni13 N44 92.5(6) . . ?
O40 Ni13 N44 173.4(6) . . ?
O35 Ni13 N44 96.2(5) . . ?
N40 Ni13 N44 92.9(7) . . ?
O39 Ni13 O41 93.6(5) . . ?
O40 Ni13 O41 92.5(5) . . ?
O35 Ni13 O41 172.6(6) . . ?
N40 Ni13 O41 86.4(6) . . ?
N44 Ni13 O41 89.6(6) . . ?
N48 Ni14 O35 101.1(6) . . ?
N48 Ni14 O37 174.2(7) . . ?
O35 Ni14 O37 83.5(5) . . ?
N48 Ni14 O39 96.8(6) . . ?
O35 Ni14 O39 81.5(5) . . ?
O37 Ni14 O39 80.3(5) . . ?
N48 Ni14 N28 91.6(7) . . ?
O35 Ni14 N28 95.0(7) . . ?
O37 Ni14 N28 91.5(6) . . ?
O39 Ni14 N28 171.4(6) . . ?
N48 Ni14 O36 87.2(7) . . ?
O35 Ni14 O36 169.3(6) . . ?
O37 Ni14 O36 87.9(6) . . ?
O39 Ni14 O36 90.8(5) . . ?
N28 Ni14 O36 91.5(7) . . ?
O37 Ni15 O39 81.6(6) . . ?
O37 Ni15 O40 82.8(5) . . ?
O39 Ni15 O40 80.6(5) . . ?
O37 Ni15 O42 177.8(7) . . ?
O39 Ni15 O42 97.9(6) . . ?
O40 Ni15 O42 95.0(6) . . ?
O37 Ni15 O43 93.7(6) . . ?
O39 Ni15 O43 174.4(7) . . ?
O40 Ni15 O43 95.9(7) . . ?
O42 Ni15 O43 86.7(7) . . ?
O37 Ni15 O44 92.3(6) . . ?
O39 Ni15 O44 96.0(6) . . ?
O40 Ni15 O44 174.4(6) . . ?
O42 Ni15 O44 89.9(7) . . ?
O43 Ni15 O44 87.1(8) . . ?
O40 Ni16 N36 92.0(6) . . ?
O40 Ni16 O35 82.2(5) . . ?
N36 Ni16 O35 99.1(7) . . ?
O40 Ni16 N32 174.9(9) . . ?
N36 Ni16 N32 91.7(8) . . ?
O35 Ni16 N32 100.6(7) . . ?
O40 Ni16 O37 80.9(5) . . ?
N36 Ni16 O37 172.7(6) . . ?
O35 Ni16 O37 81.7(6) . . ?
N32 Ni16 O37 95.3(7) . . ?
O40 Ni16 O38 90.1(6) . . ?
N36 Ni16 O38 92.7(8) . . ?
O35 Ni16 O38 166.1(7) . . ?
N32 Ni16 O38 86.3(8) . . ?
O37 Ni16 O38 85.6(6) . . ?
O55 Ni17 O56 83.3(5) . . ?
O55 Ni17 O58 83.0(5) . . ?
O56 Ni17 O58 82.6(5) . . ?
O55 Ni17 O52 97.3(6) . . ?
O56 Ni17 O52 173.9(5) . . ?
O58 Ni17 O52 91.5(5) . . ?
O55 Ni17 O53 89.7(5) . . ?
O56 Ni17 O53 95.5(5) . . ?
O58 Ni17 O53 172.6(5) . . ?
O52 Ni17 O53 90.5(6) . . ?
O55 Ni17 O51 173.8(6) . . ?
O56 Ni17 O51 90.5(5) . . ?
O58 Ni17 O51 96.1(5) . . ?
O52 Ni17 O51 88.9(6) . . ?
O53 Ni17 O51 91.1(6) . . ?
N69 Ni18 O58 171.6(5) . . ?
N69 Ni18 O60 97.7(5) . . ?
O58 Ni18 O60 81.8(4) . . ?
N69 Ni18 N49 94.3(5) . . ?
O58 Ni18 N49 94.1(5) . . ?
O60 Ni18 N49 100.0(5) . . ?
N69 Ni18 O56 90.9(5) . . ?
O58 Ni18 O56 80.7(5) . . ?
O60 Ni18 O56 81.6(4) . . ?
N49 Ni18 O56 174.2(6) . . ?
N69 Ni18 O59 91.3(5) . . ?
O58 Ni18 O59 88.0(5) . . ?
O60 Ni18 O59 167.5(5) . . ?
N49 Ni18 O59 87.9(5) . . ?
O56 Ni18 O59 89.6(5) . . ?
O60 Ni19 N53 96.6(5) . . ?
O60 Ni19 O55 82.5(4) . . ?
N53 Ni19 O55 170.9(5) . . ?
O60 Ni19 O58 81.1(5) . . ?
N53 Ni19 O58 90.5(5) . . ?
O55 Ni19 O58 80.5(5) . . ?
O60 Ni19 N57 100.0(5) . . ?
N53 Ni19 N57 93.5(6) . . ?
O55 Ni19 N57 95.6(5) . . ?
O58 Ni19 N57 175.7(5) . . ?
O60 Ni19 O57 167.0(5) . . ?
N53 Ni19 O57 93.0(5) . . ?
O55 Ni19 O57 86.7(5) . . ?
O58 Ni19 O57 90.0(5) . . ?
N57 Ni19 O57 88.1(5) . . ?
O60 Ni20 N61 97.6(5) . . ?
O60 Ni20 O56 83.0(5) . . ?
N61 Ni20 O56 171.3(5) . . ?
O60 Ni20 O55 81.4(4) . . ?
N61 Ni20 O55 92.4(5) . . ?
O56 Ni20 O55 79.1(5) . . ?
O60 Ni20 N65 101.1(5) . . ?
N61 Ni20 N65 94.1(6) . . ?
O56 Ni20 N65 94.3(5) . . ?
O55 Ni20 N65 172.6(6) . . ?
O60 Ni20 O54 166.2(5) . . ?
N61 Ni20 O54 91.1(5) . . ?
O56 Ni20 O54 86.7(5) . . ?
O55 Ni20 O54 87.7(5) . . ?
N65 Ni20 O54 88.9(6) . . ?
O63 Ni21 O61 82.5(5) . . ?
O63 Ni21 O64 80.3(6) . . ?
O61 Ni21 O64 82.4(5) . . ?
O63 Ni21 N72 172.2(7) . . ?
O61 Ni21 N72 94.7(7) . . ?
O64 Ni21 N72 92.1(7) . . ?
O63 Ni21 N52 97.1(7) . . ?
O61 Ni21 N52 101.4(6) . . ?
O64 Ni21 N52 175.1(6) . . ?
N72 Ni21 N52 90.6(8) . . ?
O63 Ni21 O62 90.7(6) . . ?
O61 Ni21 O62 168.7(7) . . ?
O64 Ni21 O62 87.5(6) . . ?
N72 Ni21 O62 90.8(7) . . ?
N52 Ni21 O62 88.4(7) . . ?
N64 Ni22 O64 172.3(6) . . ?
N64 Ni22 N68 90.7(7) . . ?
O64 Ni22 N68 96.8(7) . . ?
N64 Ni22 O61 95.2(6) . . ?
O64 Ni22 O61 82.6(6) . . ?
N68 Ni22 O61 98.9(7) . . ?
N64 Ni22 O65 91.9(6) . . ?
O64 Ni22 O65 80.5(6) . . ?
N68 Ni22 O65 177.1(7) . . ?
O61 Ni22 O65 82.1(5) . . ?
N64 Ni22 O66 91.5(7) . . ?
O64 Ni22 O66 89.8(6) . . ?
N68 Ni22 O66 88.8(7) . . ?
O61 Ni22 O66 169.8(6) . . ?
O65 Ni22 O66 90.0(6) . . ?
N56 Ni23 O65 173.0(6) . . ?
N56 Ni23 O63 91.7(6) . . ?
O65 Ni23 O63 81.3(6) . . ?
N56 Ni23 N60 91.0(7) . . ?
O65 Ni23 N60 95.9(6) . . ?
O63 Ni23 N60 174.6(6) . . ?
N56 Ni23 O61 96.7(6) . . ?
O65 Ni23 O61 83.3(6) . . ?
O63 Ni23 O61 81.9(5) . . ?
N60 Ni23 O61 102.4(6) . . ?
N56 Ni23 O69 90.2(7) . . ?
O65 Ni23 O69 88.6(6) . . ?
O63 Ni23 O69 87.5(5) . . ?
N60 Ni23 O69 87.9(6) . . ?
O61 Ni23 O69 167.5(5) . . ?
O63 Ni24 O65 84.4(6) . . ?
O63 Ni24 O70 90.1(7) . . ?
O65 Ni24 O70 93.0(7) . . ?
O63 Ni24 O64 82.7(6) . . ?
O65 Ni24 O64 82.5(6) . . ?
O70 Ni24 O64 171.8(7) . . ?
O63 Ni24 O67 176.8(7) . . ?
O65 Ni24 O67 92.4(7) . . ?
O70 Ni24 O67 90.2(8) . . ?
O64 Ni24 O67 96.8(6) . . ?
O63 Ni24 O68 95.7(6) . . ?
O65 Ni24 O68 175.3(7) . . ?
O70 Ni24 O68 91.7(8) . . ?
O64 Ni24 O68 92.9(6) . . ?
O67 Ni24 O68 87.4(7) . . ?
O88 Ni25 O85 82.3(5) . . ?
O88 Ni25 O86 83.4(5) . . ?
O85 Ni25 O86 82.2(5) . . ?
O88 Ni25 O81 94.1(6) . . ?
O85 Ni25 O81 175.6(6) . . ?
O86 Ni25 O81 94.8(5) . . ?
O88 Ni25 O83 175.2(6) . . ?
O85 Ni25 O83 93.7(5) . . ?
O86 Ni25 O83 93.4(5) . . ?
O81 Ni25 O83 89.7(6) . . ?
O88 Ni25 O82 97.1(6) . . ?
O85 Ni25 O82 93.2(5) . . ?
O86 Ni25 O82 175.2(6) . . ?
O81 Ni25 O82 89.9(6) . . ?
O83 Ni25 O82 85.7(6) . . ?
N81 Ni26 O86 173.1(5) . . ?
N81 Ni26 N77 94.0(6) . . ?
O86 Ni26 N77 92.9(5) . . ?
N81 Ni26 O90 97.5(5) . . ?
O86 Ni26 O90 81.8(4) . . ?
N77 Ni26 O90 98.4(5) . . ?
N81 Ni26 O85 92.1(5) . . ?
O86 Ni26 O85 81.0(5) . . ?
N77 Ni26 O85 173.8(5) . . ?
O90 Ni26 O85 81.6(5) . . ?
N81 Ni26 O84 88.8(6) . . ?
O86 Ni26 O84 91.3(5) . . ?
N77 Ni26 O84 86.6(5) . . ?
O90 Ni26 O84 171.7(5) . . ?
O85 Ni26 O84 92.7(5) . . ?
N85 Ni27 O90 101.3(5) . . ?
N85 Ni27 O88 175.0(6) . . ?
O90 Ni27 O88 82.6(5) . . ?
N85 Ni27 O85 97.5(5) . . ?
O90 Ni27 O85 82.4(4) . . ?
O88 Ni27 O85 79.9(5) . . ?
N85 Ni27 N89 92.1(6) . . ?
O90 Ni27 N89 96.2(6) . . ?
O88 Ni27 N89 90.5(5) . . ?
O85 Ni27 N89 170.4(5) . . ?
N85 Ni27 O87 88.4(6) . . ?
O90 Ni27 O87 166.8(5) . . ?
O88 Ni27 O87 87.3(5) . . ?
O85 Ni27 O87 87.6(5) . . ?
N89 Ni27 O87 92.3(6) . . ?
N73 Ni28 O90 100.5(6) . . ?
N73 Ni28 O86 90.6(5) . . ?
O90 Ni28 O86 81.8(4) . . ?
N73 Ni28 O88 170.1(5) . . ?
O90 Ni28 O88 81.7(5) . . ?
O86 Ni28 O88 80.1(5) . . ?
N73 Ni28 N93 92.4(6) . . ?
O90 Ni28 N93 101.0(5) . . ?
O86 Ni28 N93 175.4(6) . . ?
O88 Ni28 N93 96.7(6) . . ?
N73 Ni28 O89 91.3(6) . . ?
O90 Ni28 O89 165.5(5) . . ?
O86 Ni28 O89 89.8(5) . . ?
O88 Ni28 O89 85.3(5) . . ?
N93 Ni28 O89 86.8(6) . . ?
O94 Ni29 N84 92.6(5) . . ?
O94 Ni29 N80 172.9(6) . . ?
N84 Ni29 N80 93.6(6) . . ?
O94 Ni29 O93 80.0(5) . . ?
N84 Ni29 O93 172.6(6) . . ?
N80 Ni29 O93 93.7(6) . . ?
O94 Ni29 O91 82.0(5) . . ?
N84 Ni29 O91 96.1(6) . . ?
N80 Ni29 O91 100.6(6) . . ?
O93 Ni29 O91 83.2(5) . . ?
O94 Ni29 O92 86.2(5) . . ?
N84 Ni29 O92 90.9(6) . . ?
N80 Ni29 O92 90.4(6) . . ?
O93 Ni29 O92 88.4(6) . . ?
O91 Ni29 O92 166.6(5) . . ?
N96 Ni30 O96 94.4(6) . . ?
N96 Ni30 N76 93.9(7) . . ?
O96 Ni30 N76 171.6(7) . . ?
N96 Ni30 O91 99.5(6) . . ?
O96 Ni30 O91 82.0(5) . . ?
N76 Ni30 O91 97.7(6) . . ?
N96 Ni30 O93 173.3(6) . . ?
O96 Ni30 O93 79.2(5) . . ?
N76 Ni30 O93 92.5(6) . . ?
O91 Ni30 O93 81.7(5) . . ?
N96 Ni30 O95 90.5(7) . . ?
O96 Ni30 O95 87.3(5) . . ?
N76 Ni30 O95 91.6(6) . . ?
O91 Ni30 O95 165.9(6) . . ?
O93 Ni30 O95 87.2(6) . . ?
O91 Ni31 O96 83.3(5) . . ?
O91 Ni31 N88 99.4(5) . . ?
O96 Ni31 N88 173.1(6) . . ?
O91 Ni31 N92 98.7(5) . . ?
O96 Ni31 N92 93.7(6) . . ?
N88 Ni31 N92 92.2(6) . . ?
O91 Ni31 O94 81.9(5) . . ?
O96 Ni31 O94 81.0(5) . . ?
N88 Ni31 O94 93.1(6) . . ?
N92 Ni31 O94 174.5(6) . . ?
O91 Ni31 O97 166.9(6) . . ?
O96 Ni31 O97 87.4(5) . . ?
N88 Ni31 O97 88.9(6) . . ?
N92 Ni31 O97 90.9(5) . . ?
O94 Ni31 O97 87.7(5) . . ?
O96 Ni32 O93 82.9(5) . . ?
O96 Ni32 O94 83.9(5) . . ?
O93 Ni32 O94 80.7(5) . . ?
O96 Ni32 O99 175.9(6) . . ?
O93 Ni32 O99 97.2(6) . . ?
O94 Ni32 O99 92.1(6) . . ?
O96 Ni32 O100 90.6(5) . . ?
O93 Ni32 O100 172.4(6) . . ?
O94 Ni32 O100 94.8(5) . . ?
O99 Ni32 O100 89.0(6) . . ?
O96 Ni32 O98 94.0(6) . . ?
O93 Ni32 O98 95.3(5) . . ?
O94 Ni32 O98 175.7(5) . . ?
O99 Ni32 O98 90.0(7) . . ?
O100 Ni32 O98 88.9(6) . . ?
O114 S1 O199 164(3) . 2_666 ?
O114 S1 O116 108.1(10) . . ?
O199 S1 O116 72(3) 2_666 . ?
O114 S1 O113 110.8(9) . . ?
O199 S1 O113 83(3) 2_666 . ?
O116 S1 O113 112.4(10) . . ?
O114 S1 O115 106.3(9) . . ?
O199 S1 O115 61(3) 2_666 . ?
O116 S1 O115 109.9(9) . . ?
O113 S1 O115 109.1(9) . . ?
O119 S2 O118 109(2) . . ?
O119 S2 O117 107.3(13) . . ?
O118 S2 O117 104.4(13) . . ?
O119 S2 O120 119.4(16) . . ?
O118 S2 O120 103.8(15) . . ?
O117 S2 O120 112.2(10) . . ?
O122 S3 O123 47(2) . . ?
O122 S3 O126 151(3) . . ?
O123 S3 O126 144(3) . . ?
O122 S3 O125 151(2) . . ?
O123 S3 O125 131(3) . . ?
O126 S3 O125 53(2) . . ?
O122 S3 O121 60(2) . . ?
O123 S3 O121 106.0(14) . . ?
O126 S3 O121 103(2) . . ?
O125 S3 O121 109.8(15) . . ?
O122 S3 O127 103(2) . . ?
O123 S3 O127 85(3) . . ?
O126 S3 O127 63(2) . . ?
O125 S3 O127 105.2(16) . . ?
O121 S3 O127 118.7(14) . . ?
O122 S3 O124 104(2) . . ?
O123 S3 O124 80(3) . . ?
O126 S3 O124 105(2) . . ?
O125 S3 O124 54.5(16) . . ?
O121 S3 O124 117.5(14) . . ?
O127 S3 O124 123.8(15) . . ?
O122 S3 O159 134(3) . 2_666 ?
O123 S3 O159 158(4) . 2_666 ?
O126 S3 O159 50(3) . 2_666 ?
O125 S3 O159 34(3) . 2_666 ?
O121 S3 O159 78(3) . 2_666 ?
O127 S3 O159 113(3) . 2_666 ?
O124 S3 O159 79(3) . 2_666 ?
O130 S4 O133 153(2) . . ?
O130 S4 O132 114(2) . . ?
O133 S4 O132 59.9(17) . . ?
O130 S4 O129 55.8(18) . . ?
O133 S4 O129 113.9(18) . . ?
O132 S4 O129 148.8(17) . . ?
O130 S4 O128 99.5(18) . . ?
O133 S4 O128 107.1(16) . . ?
O132 S4 O128 102.3(15) . . ?
O129 S4 O128 108.4(13) . . ?
O130 S4 O131 56.6(17) . . ?
O133 S4 O131 109.9(15) . . ?
O132 S4 O131 58.0(15) . . ?
O129 S4 O131 103.0(14) . . ?
O128 S4 O131 114.6(13) . . ?
O130 S4 O134 113.1(19) . . ?
O133 S4 O134 53.6(15) . . ?
O132 S4 O134 108.7(16) . . ?
O129 S4 O134 60.6(14) . . ?
O128 S4 O134 118.4(12) . . ?
O131 S4 O134 127.0(14) . . ?
O80 S5 O81 111.3(18) . . ?
O80 S5 O79 113(2) . . ?
O81 S5 O79 110(2) . . ?
O100 S6 O97 119.2(10) . . ?
O100 S6 O102 104.0(12) . . ?
O97 S6 O102 107.7(12) . . ?
O100 S6 O101 113(3) . . ?
O97 S6 O101 88(3) . . ?
O102 S6 O101 125(3) . . ?
O72 S7 O69 112.6(14) . . ?
O72 S7 O71 103.8(17) . . ?
O69 S7 O71 109.6(14) . . ?
O72 S7 O70 117.8(15) . . ?
O69 S7 O70 111.2(10) . . ?
O71 S7 O70 100.5(13) . . ?
O137 S8 O135 112.8(12) . . ?
O137 S8 O138 109.2(13) . . ?
O135 S8 O138 109.0(13) . . ?
O137 S8 O136 111.0(13) . . ?
O135 S8 O136 108.6(9) . . ?
O138 S8 O136 106.1(10) . . ?
O139 S9 O142 112.9(12) . . ?
O139 S9 O141 107.3(15) . . ?
O142 S9 O141 110.5(15) . . ?
O139 S9 O140 108.8(12) . . ?
O142 S9 O140 109.4(14) . . ?
O141 S9 O140 107.8(16) . . ?
O143 S10 O144 108.0(10) . . ?
O143 S10 O146 113.3(11) . . ?
O144 S10 O146 108.0(12) . . ?
O143 S10 O145 111.6(9) . . ?
O144 S10 O145 109.6(11) . . ?
O146 S10 O145 106.3(9) . . ?
O147 S11 O150 106(2) . . ?
O147 S11 O148 134(2) . . ?
O150 S11 O148 108(2) . . ?
C315 O5 Ni1 26(9) . . ?
C315 O5 Ni4 101(9) . . ?
Ni1 O5 Ni4 97.7(7) . . ?
C315 O5 Ni2 73(9) . . ?
Ni1 O5 Ni2 98.7(7) . . ?
Ni4 O5 Ni2 96.3(7) . . ?
Ni1 O6 Ni4 98.4(5) . . ?
Ni1 O6 Ni3 99.2(6) . . ?
Ni4 O6 Ni3 97.5(6) . . ?
Ni1 O7 Ni3 99.4(6) . . ?
Ni1 O7 Ni2 99.3(5) . . ?
Ni3 O7 Ni2 97.6(6) . . ?
Ni4 O10 Ni2 96.6(5) . . ?
Ni4 O10 Ni3 97.9(5) . . ?
Ni2 O10 Ni3 98.1(5) . . ?
Ni5 O11 Ni8 98.2(5) . . ?
Ni5 O11 Ni7 97.9(4) . . ?
Ni8 O11 Ni7 97.4(5) . . ?
Ni6 O13 Ni5 98.1(5) . . ?
Ni6 O13 Ni7 97.6(5) . . ?
Ni5 O13 Ni7 95.9(5) . . ?
Ni6 O14 Ni8 98.1(5) . . ?
Ni6 O14 Ni7 98.8(5) . . ?
Ni8 O14 Ni7 97.6(5) . . ?
Ni6 O16 Ni8 98.3(5) . . ?
Ni6 O16 Ni5 97.5(6) . . ?
Ni8 O16 Ni5 97.0(6) . . ?
C6 O21 C13 119.2(17) . . ?
C19 O22 C26 113.3(18) . . ?
C32 O23 C39 116.6(16) . . ?
C45 O24 C52 114.9(18) . . ?
Ni9 O29 Ni10 99.4(7) . . ?
Ni9 O29 Ni12 96.7(7) . . ?
Ni10 O29 Ni12 95.9(7) . . ?
Ni9 O30 Ni11 97.5(8) . . ?
Ni9 O30 Ni10 97.9(7) . . ?
Ni11 O30 Ni10 96.4(8) . . ?
Ni9 O32 Ni11 98.5(7) . . ?
Ni9 O32 Ni12 98.0(6) . . ?
Ni11 O32 Ni12 96.9(6) . . ?
Ni12 O34 Ni10 99.5(7) . . ?
Ni12 O34 Ni11 97.5(5) . . ?
Ni10 O34 Ni11 97.0(7) . . ?
Ni14 O35 Ni16 97.9(6) . . ?
Ni14 O35 Ni13 97.6(6) . . ?
Ni16 O35 Ni13 97.0(5) . . ?
Ni15 O37 Ni14 99.4(6) . . ?
Ni15 O37 Ni16 96.9(5) . . ?
Ni14 O37 Ni16 95.6(6) . . ?
Ni13 O39 Ni15 98.9(5) . . ?
Ni13 O39 Ni14 98.1(6) . . ?
Ni15 O39 Ni14 97.9(5) . . ?
Ni16 O40 Ni15 98.2(5) . . ?
Ni16 O40 Ni13 98.2(6) . . ?
Ni15 O40 Ni13 98.1(5) . . ?
C85 O45 C92 116(2) . . ?
C98 O46 C105 102(8) . . ?
C111 O226 C118 111(2) . . ?
C124 O48 C131 124(2) . . ?
C137 O49 C144 117.8(17) . . ?
C150 O50 C157 117.2(18) . . ?
Ni17 O55 Ni19 99.1(5) . . ?
Ni17 O55 Ni20 98.4(5) . . ?
Ni19 O55 Ni20 95.8(5) . . ?
Ni17 O56 Ni20 98.6(5) . . ?
Ni17 O56 Ni18 97.2(5) . . ?
Ni20 O56 Ni18 95.4(5) . . ?
Ni18 O58 Ni17 98.7(5) . . ?
Ni18 O58 Ni19 97.6(5) . . ?
Ni17 O58 Ni19 96.5(5) . . ?
Ni19 O60 Ni20 98.7(5) . . ?
Ni19 O60 Ni18 98.2(5) . . ?
Ni20 O60 Ni18 98.3(5) . . ?
Ni21 O61 Ni22 96.1(5) . . ?
Ni21 O61 Ni23 96.6(5) . . ?
Ni22 O61 Ni23 96.0(6) . . ?
Ni24 O63 Ni23 96.5(6) . . ?
Ni24 O63 Ni21 99.6(6) . . ?
Ni23 O63 Ni21 98.0(6) . . ?
Ni22 O64 Ni24 98.1(6) . . ?
Ni22 O64 Ni21 97.6(6) . . ?
Ni24 O64 Ni21 96.6(6) . . ?
Ni24 O65 Ni23 96.4(6) . . ?
Ni24 O65 Ni22 98.2(6) . . ?
Ni23 O65 Ni22 97.7(6) . . ?
S7 O69 Ni23 130.4(9) . . ?
S7 O70 Ni24 128.3(12) . . ?
C163 O73 C170 118(2) . . ?
C176 O74 C183 116.4(17) . . ?
C189 O75 C196 117.7(18) . . ?
C202 O76 C209 115.9(18) . . ?
C215 O77 C222 113.2(19) . . ?
C228 O78 C235 112.7(18) . . ?
S5 O81 Ni25 132.9(10) . . ?
C317 O82 Ni25 134(2) . . ?
Ni25 O85 Ni27 97.9(5) . . ?
Ni25 O85 Ni26 97.7(5) . . ?
Ni27 O85 Ni26 96.8(5) . . ?
Ni25 O86 Ni26 98.3(5) . . ?
Ni25 O86 Ni28 97.5(5) . . ?
Ni26 O86 Ni28 97.2(5) . . ?
Ni25 O88 Ni27 99.2(5) . . ?
Ni25 O88 Ni28 98.0(5) . . ?
Ni27 O88 Ni28 95.8(5) . . ?
Ni28 O90 Ni27 98.5(5) . . ?
Ni28 O90 Ni26 97.8(5) . . ?
Ni27 O90 Ni26 97.9(5) . . ?
Ni31 O91 Ni30 96.7(5) . . ?
Ni31 O91 Ni29 97.5(5) . . ?
Ni30 O91 Ni29 97.0(5) . . ?
Ni32 O93 Ni29 98.7(6) . . ?
Ni32 O93 Ni30 96.9(6) . . ?
Ni29 O93 Ni30 96.5(5) . . ?
Ni29 O94 Ni32 100.0(5) . . ?
Ni29 O94 Ni31 97.6(5) . . ?
Ni32 O94 Ni31 95.9(6) . . ?
Ni32 O96 Ni30 100.2(6) . . ?
Ni32 O96 Ni31 97.7(5) . . ?
Ni30 O96 Ni31 96.7(5) . . ?
S6 O97 Ni31 125.9(8) . . ?
S6 O100 Ni32 121.2(9) . . ?
O103 O102 S6 145.0(17) . . ?
O106 O103 O105 107(2) . . ?
O106 O103 O104 109(3) . . ?
O105 O103 O104 112.7(19) . . ?
O106 O103 O102 106(2) . . ?
O105 O103 O102 118.5(19) . . ?
O104 O103 O102 103(2) . . ?
C241 O107 C248 118.1(15) . . ?
C261 O108 C254 112.5(19) . . ?
C267 O109 C274 119.0(18) . . ?
C287 O110 C280 116.6(16) . . ?
C293 O111 C300 120.9(19) . . ?
C306 O112 C313 122(2) . . ?
O199 O115 S1 58(3) 2_666 . ?
S1 O116 O199 55(3) . 2_666 ?
S3 O121 O122 55(2) . . ?
O123 O122 S3 59(3) . . ?
O123 O122 O121 124(5) . . ?
S3 O122 O121 65(2) . . ?
O122 O123 S3 74(3) . . ?
O122 O123 O124 107(4) . . ?
S3 O123 O124 59.4(18) . . ?
O125 O124 S3 58.3(17) . . ?
O125 O124 O123 98(2) . . ?
S3 O124 O123 40.9(15) . . ?
O159 O125 O126 68(6) 2_666 . ?
O159 O125 O124 121(6) 2_666 . ?
O126 O125 O124 122(4) . . ?
O159 O125 S3 79(6) 2_666 . ?
O126 O125 S3 58(3) . . ?
O124 O125 S3 67.1(18) . . ?
O125 O126 O159 42(4) . 2_666 ?
O125 O126 S3 69(3) . . ?
O159 O126 S3 75(5) 2_666 . ?
O125 O126 O127 119(4) . . ?
O159 O126 O127 140(6) 2_666 . ?
S3 O126 O127 65(2) . . ?
O126 O127 S3 52(2) . . ?
O130 O129 S4 59(2) . . ?
O130 O129 O134 118(3) . . ?
S4 O129 O134 62.8(14) . . ?
O129 O130 S4 65(2) . . ?
O129 O130 O131 120(3) . . ?
S4 O130 O131 68(2) . . ?
O130 O131 O132 112(2) . . ?
O130 O131 S4 55.3(18) . . ?
O132 O131 S4 56.8(15) . . ?
O133 O132 S4 57.8(18) . . ?
O133 O132 O131 114(3) . . ?
S4 O132 O131 65.2(17) . . ?
O134 O133 S4 70.1(17) . . ?
O134 O133 O132 125(3) . . ?
S4 O133 O132 62.3(17) . . ?
O133 O134 O129 113(2) . . ?
O133 O134 S4 56.3(15) . . ?
O129 O134 S4 56.6(13) . . ?
O125 O159 O126 70(6) 2_666 2_666 ?
O125 O159 S3 67(5) 2_666 2_666 ?
O126 O159 S3 56(4) 2_666 2_666 ?
O164 O165 O166 131(3) . . ?
O177 O176 O175 113(3) . . ?
O182 O181 O180 131(2) . . ?
O183 O182 O181 77.2(17) . . ?
O184 O183 O182 110(2) . . ?
S1 O199 O115 61(3) 2_666 2_666 ?
S1 O199 O116 54(3) 2_666 2_666 ?
O115 O199 O116 98(5) 2_666 2_666 ?
O227 O219 O198 141(5) . 1_665 ?
C58 O224 C65 114.4(17) . . ?
C71 O225 C78 120(2) . . ?
C1 N1 C2 108.5(17) . . ?
C1 N1 Ni2 129.5(13) . . ?
C2 N1 Ni2 121.9(17) . . ?
C1 N2 C4 123.4(18) . . ?
C1 N2 C3 110.4(17) . . ?
C4 N2 C3 125.8(16) . . ?
C10 N3 C11 108.5(19) . . ?
C10 N3 C8 128.2(16) . . ?
C11 N3 C8 122.9(18) . . ?
C10 N4 C12 107.8(16) . . ?
C10 N4 Ni5 131.0(12) . . ?
C12 N4 Ni5 121.2(15) . . ?
C14 N5 C15 99.9(17) . . ?
C14 N5 Ni3 132.9(14) . . ?
C15 N5 Ni3 127.2(16) . . ?
C14 N6 C16 108.7(16) . . ?
C14 N6 C17 124.3(17) . . ?
C16 N6 C17 126.9(16) . . ?
C25 N7 C23 106.7(18) . . ?
C25 N7 C21 127.8(16) . . ?
C23 N7 C21 125.4(15) . . ?
C23 N8 C24 109.5(16) . . ?
C23 N8 Ni7 128.1(12) . . ?
C24 N8 Ni7 122.4(14) . . ?
C27 N9 C28 102.7(16) . . ?
C27 N9 Ni3 131.5(12) . . ?
C28 N9 Ni3 125.7(15) . . ?
C27 N10 C29 107.2(17) . . ?
C27 N10 C30 126.8(16) . . ?
C29 N10 C30 125.9(16) . . ?
C37 N11 C36 107.8(16) . . ?
C37 N11 C34 128.4(15) . . ?
C36 N11 C34 123.8(15) . . ?
C36 N12 C38 108.5(16) . . ?
C36 N12 Ni7 126.2(13) . . ?
C38 N12 Ni7 124.9(14) . . ?
C40 N13 C41 109.8(17) . . ?
C40 N13 Ni4 127.6(13) . . ?
C41 N13 Ni4 121.6(14) . . ?
C42 N14 C43 127.6(18) . . ?
C42 N14 C40 109.4(19) . . ?
C43 N14 C40 123.0(19) . . ?
C49 N15 C47 127.8(17) . . ?
C49 N15 C50 105.4(17) . . ?
C47 N15 C50 126.5(14) . . ?
C49 N16 C51 107.7(15) . . ?
C49 N16 Ni8 126.8(14) . . ?
C51 N16 Ni8 125.1(12) . . ?
C53 N17 C54 109.4(19) . . ?
C53 N17 Ni4 129.6(15) . . ?
C54 N17 Ni4 120.9(16) . . ?
C55 N18 C53 106.9(17) . . ?
C55 N18 C56 123.5(17) . . ?
C53 N18 C56 129.3(15) . . ?
C62 N19 C63 107.4(19) . . ?
C62 N19 C60 128(2) . . ?
C63 N19 C60 124.7(19) . . ?
C64 N20 C62 107.5(17) . . ?
C64 N20 Ni8 122.9(16) . . ?
C62 N20 Ni8 129.1(14) . . ?
C66 N21 C67 105.1(19) . . ?
C66 N21 Ni2 130.7(14) . . ?
C67 N21 Ni2 124.2(17) . . ?
C68 N22 C66 112(2) . . ?
C68 N22 C69 125(2) . . ?
C66 N22 C69 123.1(18) . . ?
C76 N23 C75 111.3(17) . . ?
C76 N23 C73 126.9(17) . . ?
C75 N23 C73 121.8(19) . . ?
C77 N24 C75 111(2) . . ?
C77 N24 Ni5 121.0(18) . . ?
C75 N24 Ni5 126.7(14) . . ?
C80 N25 C81 108(2) . . ?
C80 N25 Ni11 131.4(18) . . ?
C81 N25 Ni11 121(2) . . ?
C83 N26 C82 131(2) . . ?
C83 N26 C80 128(2) . . ?
C82 N26 C80 101(2) . . ?
C87 N27 C89 133(3) . . ?
C87 N27 C90 118(2) . . ?
C89 N27 C90 108(2) . . ?
C89 N28 C91 113(2) . . ?
C89 N28 Ni14 130.0(18) . . ?
C91 N28 Ni14 116.2(18) . . ?
C93 N29 C94 100(3) . . ?
C93 N29 Ni12 134(2) . . ?
C94 N29 Ni12 126(3) . . ?
C96 N30 C93 128(3) . . ?
C96 N30 C95 123(3) . . ?
C93 N30 C95 109(3) . . ?
C103 N31 C102 110(3) . . ?
C103 N31 C100 129(3) . . ?
C102 N31 C100 121(3) . . ?
C102 N32 C104 110(2) . . ?
C102 N32 Ni16 127.6(19) . . ?
C104 N32 Ni16 120(2) . . ?
C106 N33 C107 109(2) . . ?
C106 N33 Ni12 129.6(19) . . ?
C107 N33 Ni12 120.7(19) . . ?
C106 N34 C109 129(2) . . ?
C106 N34 C108 101(2) . . ?
C109 N34 C108 129.3(19) . . ?
C116 N35 C115 106(2) . . ?
C116 N35 C113 126(2) . . ?
C115 N35 C113 128(2) . . ?
C115 N36 C117 108(2) . . ?
C115 N36 Ni16 130.0(16) . . ?
C117 N36 Ni16 122(2) . . ?
C119 N37 C120 108.5(19) . . ?
C119 N37 Ni10 130.4(17) . . ?
C120 N37 Ni10 121.0(17) . . ?
C119 N38 C121 110.5(19) . . ?
C119 N38 C122 127(2) . . ?
C121 N38 C122 122(2) . . ?
C126 N39 C128 129.1(16) . . ?
C126 N39 C129 126.4(16) . . ?
C128 N39 C129 104.4(18) . . ?
C128 N40 C130 109.8(18) . . ?
C128 N40 Ni13 128.6(14) . . ?
C130 N40 Ni13 121.6(16) . . ?
C132 N41 C133 111(2) . . ?
C132 N41 Ni10 127.6(18) . . ?
C133 N41 Ni10 121(2) . . ?
C135 N42 C134 126(2) . . ?
C135 N42 C132 124(2) . . ?
C134 N42 C132 109.4(19) . . ?
C142 N43 C141 106.8(16) . . ?
C142 N43 C139 127.3(16) . . ?
C141 N43 C139 125.9(17) . . ?
C141 N44 C143 107.8(17) . . ?
C141 N44 Ni13 127.3(14) . . ?
C143 N44 Ni13 124.6(15) . . ?
C145 N45 C146 108.8(19) . . ?
C145 N45 Ni11 127.4(17) . . ?
C146 N45 Ni11 123.7(16) . . ?
C147 N46 C148 128.3(19) . . ?
C147 N46 C145 111(2) . . ?
C148 N46 C145 121(2) . . ?
C154 N47 C155 106.5(18) . . ?
C154 N47 C152 124.2(17) . . ?
C155 N47 C152 129.2(18) . . ?
C154 N48 C156 107.5(16) . . ?
C154 N48 Ni14 128.4(14) . . ?
C156 N48 Ni14 123.3(15) . . ?
C158 N49 C159 106.5(16) . . ?
C158 N49 Ni18 130.7(12) . . ?
C159 N49 Ni18 121.8(14) . . ?
C158 N50 C160 104.5(18) . . ?
C158 N50 C161 129.1(18) . . ?
C160 N50 C161 126.5(18) . . ?
C167 N51 C168 105(2) . . ?
C167 N51 C165 129(2) . . ?
C168 N51 C165 126(2) . . ?
C167 N52 C169 105(2) . . ?
C167 N52 Ni21 129.1(15) . . ?
C169 N52 Ni21 125.5(19) . . ?
C171 N53 C172 108.7(15) . . ?
C171 N53 Ni19 127.1(12) . . ?
C172 N53 Ni19 123.7(13) . . ?
C173 N54 C174 126.7(15) . . ?
C173 N54 C171 108.8(15) . . ?
C174 N54 C171 124.5(16) . . ?
C181 N55 C180 112.3(17) . . ?
C181 N55 C178 125.6(18) . . ?
C180 N55 C178 122.2(16) . . ?
C180 N56 C182 104.2(18) . . ?
C180 N56 Ni23 129.3(13) . . ?
C182 N56 Ni23 125.3(16) . . ?
C184 N57 C185 105.1(16) . . ?
C184 N57 Ni19 132.2(12) . . ?
C185 N57 Ni19 121.8(14) . . ?
C184 N58 C186 106.6(16) . . ?
C184 N58 C187 125.6(16) . . ?
C186 N58 C187 127.6(14) . . ?
C193 N59 C191 123.2(18) . . ?
C193 N59 C194 105.8(18) . . ?
C191 N59 C194 130.9(19) . . ?
C193 N60 C195 105.5(17) . . ?
C193 N60 Ni23 127.6(13) . . ?
C195 N60 Ni23 125.7(15) . . ?
C197 N61 C198 106.9(14) . . ?
C197 N61 Ni20 127.6(11) . . ?
C198 N61 Ni20 125.0(13) . . ?
C200 N62 C197 128.1(17) . . ?
C200 N62 C199 128.2(15) . . ?
C197 N62 C199 103.6(16) . . ?
C204 N63 C206 125.9(19) . . ?
C204 N63 C207 125.4(19) . . ?
C206 N63 C207 108(2) . . ?
C206 N64 C208 104.8(19) . . ?
C206 N64 Ni22 132.2(15) . . ?
C208 N64 Ni22 122.3(16) . . ?
C210 N65 C211 110.2(15) . . ?
C210 N65 Ni20 128.1(12) . . ?
C211 N65 Ni20 120.9(14) . . ?
C212 N66 C210 103.6(18) . . ?
C212 N66 C213 128.4(17) . . ?
C210 N66 C213 128.0(17) . . ?
C219 N67 C220 103(2) . . ?
C219 N67 C217 128(2) . . ?
C220 N67 C217 129(2) . . ?
C219 N68 C221 106(2) . . ?
C219 N68 Ni22 127.5(14) . . ?
C221 N68 Ni22 123.7(19) . . ?
C224 N69 C223 105.5(15) . . ?
C224 N69 Ni18 126.3(14) . . ?
C223 N69 Ni18 128.0(11) . . ?
C223 N70 C225 110.7(16) . . ?
C223 N70 C226 121.8(16) . . ?
C225 N70 C226 127.4(16) . . ?
C233 N71 C232 115.8(17) . . ?
C233 N71 C230 124.1(18) . . ?
C232 N71 C230 120.1(17) . . ?
C232 N72 C234 109.2(18) . . ?
C232 N72 Ni21 127.6(13) . . ?
C234 N72 Ni21 123.0(18) . . ?
C236 N73 C237 106.4(15) . . ?
C236 N73 Ni28 129.4(12) . . ?
C237 N73 Ni28 124.1(15) . . ?
C236 N74 C238 109.0(18) . . ?
C236 N74 C239 123.7(16) . . ?
C238 N74 C239 126.9(16) . . ?
C246 N75 C243 129.2(16) . . ?
C246 N75 C245 109.6(17) . . ?
C243 N75 C245 120.6(19) . . ?
C245 N76 C247 110.5(17) . . ?
C245 N76 Ni30 126.0(15) . . ?
C247 N76 Ni30 123.5(14) . . ?
C249 N77 C250 106.3(14) . . ?
C249 N77 Ni26 129.0(10) . . ?
C250 N77 Ni26 124.5(13) . . ?
C252 N78 C249 127.4(15) . . ?
C252 N78 C251 129.9(15) . . ?
C249 N78 C251 102.7(16) . . ?
C258 N79 C259 105.5(16) . . ?
C258 N79 C256 127.6(18) . . ?
C259 N79 C256 126.9(17) . . ?
C258 N80 C260 103.6(16) . . ?
C258 N80 Ni29 130.9(14) . . ?
C260 N80 Ni29 125.4(16) . . ?
C262 N81 C263 103.8(16) . . ?
C262 N81 Ni26 127.9(13) . . ?
C263 N81 Ni26 127.9(14) . . ?
C264 N82 C262 109.4(16) . . ?
C264 N82 C265 129.5(17) . . ?
C262 N82 C265 120.8(17) . . ?
C272 N83 C271 109.2(18) . . ?
C272 N83 C269 124.8(18) . . ?
C271 N83 C269 125.8(17) . . ?
C271 N84 C273 101.5(19) . . ?
C271 N84 Ni29 132.4(14) . . ?
C273 N84 Ni29 125.9(17) . . ?
C275 N85 C276 106.8(15) . . ?
C275 N85 Ni27 129.1(13) . . ?
C276 N85 Ni27 123.7(13) . . ?
C275 N86 C277 106.1(15) . . ?
C275 N86 C278 128.9(17) . . ?
C277 N86 C278 125.0(16) . . ?
C285 N87 C284 112.0(17) . . ?
C285 N87 C282 122.1(16) . . ?
C284 N87 C282 125.3(16) . . ?
C284 N88 C286 108.4(16) . . ?
C284 N88 Ni31 128.9(13) . . ?
C286 N88 Ni31 122.2(15) . . ?
C288 N89 C289 110.3(17) . . ?
C288 N89 Ni27 127.2(13) . . ?
C289 N89 Ni27 122.1(15) . . ?
C290 N90 C288 108.8(16) . . ?
C290 N90 C291 127.5(17) . . ?
C288 N90 C291 123.7(18) . . ?
C298 N91 C297 105.8(17) . . ?
C298 N91 C295 128.1(16) . . ?
C297 N91 C295 126.1(16) . . ?
C297 N92 C299 105.0(15) . . ?
C297 N92 Ni31 127.7(12) . . ?
C299 N92 Ni31 127.3(13) . . ?
C301 N93 C302 111.2(19) . . ?
C301 N93 Ni28 126.7(14) . . ?
C302 N93 Ni28 121.0(16) . . ?
C303 N94 C301 110.1(18) . . ?
C303 N94 C304 127.3(18) . . ?
C301 N94 C304 122(2) . . ?
C308 N95 C311 124(2) . . ?
C308 N95 C310 129.7(19) . . ?
C311 N95 C310 106(2) . . ?
C310 N96 C312 100(2) . . ?
C310 N96 Ni30 131.7(16) . . ?
C312 N96 Ni30 128.1(19) . . ?
N2 C1 N1 108.0(17) . . ?
C3 C2 N1 108(2) . . ?
C2 C3 N2 104.8(19) . . ?
C9 C4 C5 123.4(19) . . ?
C9 C4 N2 121.7(16) . . ?
C5 C4 N2 115(2) . . ?
C4 C5 C6 115(2) . . ?
C7 C6 O21 117(2) . . ?
C7 C6 C5 121(2) . . ?
O21 C6 C5 122(2) . . ?
C8 C7 C6 120(2) . . ?
C7 C8 C9 124(2) . . ?
C7 C8 N3 117.6(19) . . ?
C9 C8 N3 118.5(18) . . ?
C4 C9 C8 117.5(19) . . ?
N4 C10 N3 111.0(16) . . ?
N3 C11 C12 106(2) . . ?
C11 C12 N4 106.3(18) . . ?
N5 C14 N6 111.3(18) . . ?
C16 C15 N5 112(2) . . ?
C15 C16 N6 107(2) . . ?
C22 C17 C18 125.1(19) . . ?
C22 C17 N6 121.6(16) . . ?
C18 C17 N6 113.2(19) . . ?
C17 C18 C19 114(2) . . ?
C20 C19 O22 122(2) . . ?
C20 C19 C18 125.2(19) . . ?
O22 C19 C18 112(2) . . ?
C19 C20 C21 112(2) . . ?
C22 C21 C20 127(2) . . ?
C22 C21 N7 120.4(17) . . ?
C20 C21 N7 112.6(18) . . ?
C21 C22 C17 116.6(18) . . ?
N8 C23 N7 108.8(17) . . ?
C25 C24 N8 106.8(17) . . ?
C24 C25 N7 108.2(17) . . ?
O200 C27 N10 133(4) 2_666 . ?
O200 C27 N9 113(4) 2_666 . ?
N10 C27 N9 113.6(16) . . ?
C29 C28 N9 114(2) . . ?
C28 C29 N10 101.9(19) . . ?
C35 C30 N10 121.8(16) . . ?
C35 C30 C31 122.3(19) . . ?
N10 C30 C31 115.8(17) . . ?
C32 C31 C30 113.8(19) . . ?
C33 C32 O23 115.1(18) . . ?
C33 C32 C31 125.4(17) . . ?
O23 C32 C31 119.5(18) . . ?
C32 C33 C34 117.3(19) . . ?
C35 C34 N11 120.9(17) . . ?
C35 C34 C33 122(2) . . ?
N11 C34 C33 117.2(19) . . ?
C34 C35 C30 119.4(18) . . ?
N12 C36 N11 107.5(16) . . ?
N11 C37 C38 107.3(15) . . ?
C37 C38 N12 108.5(17) . . ?
N13 C40 N14 108(2) . . ?
N13 C41 C42 106.2(19) . . ?
N14 C42 C41 107.0(19) . . ?
N14 C43 C48 122.8(17) . . ?
N14 C43 C44 117.6(18) . . ?
C48 C43 C44 119.6(19) . . ?
C45 C44 C43 117.2(18) . . ?
C44 C45 O24 121.5(18) . . ?
C44 C45 C46 122.5(17) . . ?
O24 C45 C46 115.4(18) . . ?
C47 C46 C45 121.6(19) . . ?
C46 C47 N15 122.5(18) . . ?
C46 C47 C48 120.2(19) . . ?
N15 C47 C48 117.0(15) . . ?
C43 C48 C47 118.5(18) . . ?
N16 C49 N15 113.6(17) . . ?
N15 C50 C51 103.9(15) . . ?
N16 C51 C50 108.8(16) . . ?
N17 C53 N18 109.5(17) . . ?
N17 C54 C55 106(2) . . ?
N18 C55 C54 107.5(18) . . ?
C57 C56 N18 119.6(18) . . ?
C57 C56 C61 123(2) . . ?
N18 C56 C61 117.0(17) . . ?
C56 C57 C58 117.9(19) . . ?
C59 C58 O224 125(2) . . ?
C59 C58 C57 120.9(18) . . ?
O224 C58 C57 114(2) . . ?
C58 C59 C60 120(2) . . ?
C61 C60 N19 117.8(16) . . ?
C61 C60 C59 121.4(18) . . ?
N19 C60 C59 120.7(19) . . ?
C60 C61 C56 116.2(17) . . ?
N19 C62 N20 110.2(19) . . ?
N19 C63 C64 105.6(18) . . ?
N20 C64 C63 109(2) . . ?
N21 C66 N22 109.1(19) . . ?
C68 C67 N21 111(2) . . ?
N22 C68 C67 103(2) . . ?
N22 C69 C74 124.3(19) . . ?
N22 C69 C70 115(2) . . ?
C74 C69 C70 121(3) . . ?
C71 C70 C69 115(2) . . ?
C70 C71 C72 128(2) . . ?
C70 C71 O225 117(2) . . ?
C72 C71 O225 115(3) . . ?
C71 C72 C73 112(2) . . ?
C74 C73 C72 126.2(19) . . ?
C74 C73 N23 120.1(18) . . ?
C72 C73 N23 114(2) . . ?
C73 C74 C69 117.8(19) . . ?
N24 C75 N23 106.1(19) . . ?
N23 C76 C77 103.2(17) . . ?
N24 C77 C76 108(2) . . ?
N25 C80 N26 113(2) . . ?
C82 C81 N25 107(2) . . ?
C81 C82 N26 111(2) . . ?
N26 C83 C88 124(2) . . ?
N26 C83 C84 116(2) . . ?
C88 C83 C84 120(2) . . ?
C85 C84 C83 117(2) . . ?
C84 C85 C86 125(2) . . ?
C84 C85 O45 115(2) . . ?
C86 C85 O45 118(2) . . ?
C85 C86 C87 117(3) . . ?
N27 C87 C88 117(2) . . ?
N27 C87 C86 127(3) . . ?
C88 C87 C86 117(3) . . ?
C83 C88 C87 123(2) . . ?
N28 C89 N27 109(2) . . ?
C91 C90 N27 106(3) . . ?
C90 C91 N28 104(3) . . ?
N29 C93 N30 116(3) . . ?
C95 C94 N29 113(3) . . ?
C94 C95 N30 102(3) . . ?
N30 C96 C101 125(3) . . ?
N30 C96 C97 124(3) . . ?
C101 C96 C97 111(3) . . ?
C98 C97 C96 125(3) . . ?
O46 C98 C99 128(5) . . ?
O46 C98 C97 115(5) . . ?
C99 C98 C97 116(3) . . ?
C98 C99 C100 124(3) . . ?
C99 C100 C101 119(3) . . ?
C99 C100 N31 118(3) . . ?
C101 C100 N31 123(2) . . ?
C96 C101 C100 124(3) . . ?
N32 C102 N31 105(3) . . ?
N31 C103 C104 109(2) . . ?
C103 C104 N32 105(3) . . ?
N33 C106 N34 113(3) . . ?
C108 C107 N33 103(3) . . ?
C107 C108 N34 113(2) . . ?
C114 C109 C110 127(3) . . ?
C114 C109 N34 118(2) . . ?
C110 C109 N34 115(3) . . ?
C111 C110 C109 119(3) . . ?
C110 C111 O226 134(3) . . ?
C110 C111 C112 117(2) . . ?
O226 C111 C112 109(3) . . ?
C113 C112 C111 120(3) . . ?
C114 C113 C112 122(3) . . ?
C114 C113 N35 121(2) . . ?
C112 C113 N35 117(3) . . ?
C109 C114 C113 115(2) . . ?
N36 C115 N35 112(2) . . ?
C117 C116 N35 106(2) . . ?
C116 C117 N36 108(3) . . ?
N37 C119 N38 109(2) . . ?
C121 C120 N37 108(2) . . ?
N38 C121 C120 102(2) . . ?
C123 C122 C127 124(2) . . ?
C123 C122 N38 120(2) . . ?
C127 C122 N38 116.4(18) . . ?
C124 C123 C122 118(2) . . ?
C123 C124 O48 119(2) . . ?
C123 C124 C125 125(2) . . ?
O48 C124 C125 117(2) . . ?
C126 C125 C124 116(2) . . ?
C127 C126 C125 125(2) . . ?
C127 C126 N39 117(2) . . ?
C125 C126 N39 118(2) . . ?
C126 C127 C122 113(2) . . ?
N40 C128 N39 112.0(18) . . ?
C130 C129 N39 104.6(18) . . ?
N40 C130 C129 109(2) . . ?
N41 C132 N42 105(2) . . ?
C134 C133 N41 107(2) . . ?
N42 C134 C133 107(2) . . ?
N42 C135 C136 120(2) . . ?
N42 C135 C140 119.6(19) . . ?
C136 C135 C140 120(2) . . ?
C137 C136 C135 119(2) . . ?
O49 C137 C136 124.1(19) . . ?
O49 C137 C138 113.5(19) . . ?
C136 C137 C138 122.1(19) . . ?
C139 C138 C137 117(2) . . ?
C140 C139 C138 127(2) . . ?
C140 C139 N43 117.0(18) . . ?
C138 C139 N43 116(2) . . ?
C139 C140 C135 115.5(18) . . ?
N44 C141 N43 108.9(18) . . ?
C143 C142 N43 105.6(17) . . ?
C142 C143 N44 110.7(18) . . ?
N45 C145 N46 104(2) . . ?
C147 C146 N45 109(2) . . ?
C146 C147 N46 108(2) . . ?
N46 C148 C149 118(2) . . ?
N46 C148 C153 119.6(19) . . ?
C149 C148 C153 123(2) . . ?
C150 C149 C148 115.2(19) . . ?
C149 C150 O50 120(2) . . ?
C149 C150 C151 127.1(18) . . ?
O50 C150 C151 113(2) . . ?
C150 C151 C152 114(2) . . ?
C153 C152 N47 119.9(19) . . ?
C153 C152 C151 124(2) . . ?
N47 C152 C151 116(2) . . ?
C152 C153 C148 116.6(19) . . ?
N48 C154 N47 111.4(17) . . ?
C156 C155 N47 109.9(18) . . ?
C155 C156 N48 104.6(19) . . ?
N49 C158 N50 112.5(17) . . ?
C160 C159 N49 110(2) . . ?
C159 C160 N50 107(2) . . ?
C162 C161 N50 118(2) . . ?
C162 C161 C166 125(2) . . ?
N50 C161 C166 117.6(17) . . ?
C161 C162 C163 116(2) . . ?
O73 C163 C164 123.3(18) . . ?
O73 C163 C162 112.7(19) . . ?
C164 C163 C162 123.8(18) . . ?
C163 C164 C165 115(2) . . ?
C164 C165 C166 128(2) . . ?
C164 C165 N51 118(2) . . ?
C166 C165 N51 114(2) . . ?
C165 C166 C161 112(2) . . ?
N52 C167 N51 112.8(19) . . ?
C169 C168 N51 104(2) . . ?
C168 C169 N52 113(3) . . ?
N53 C171 N54 106.9(15) . . ?
N53 C172 C173 109.9(18) . . ?
N54 C173 C172 105.6(17) . . ?
C179 C174 N54 121.0(17) . . ?
C179 C174 C175 123.0(18) . . ?
N54 C174 C175 116.0(17) . . ?
C176 C175 C174 117.0(18) . . ?
O74 C176 C177 119.8(19) . . ?
O74 C176 C175 118.2(17) . . ?
C177 C176 C175 122.0(17) . . ?
C176 C177 C178 117.4(18) . . ?
C179 C178 C177 121.1(19) . . ?
C179 C178 N55 123.7(17) . . ?
C177 C178 N55 115.2(18) . . ?
C178 C179 C174 119.4(18) . . ?
N56 C180 N55 108.9(16) . . ?
N55 C181 C182 103.0(19) . . ?
C181 C182 N56 112(2) . . ?
N57 C184 N58 111.6(18) . . ?
C186 C185 N57 113(2) . . ?
C185 C186 N58 103.3(17) . . ?
C192 C187 C188 123(2) . . ?
C192 C187 N58 120.5(16) . . ?
C188 C187 N58 116.3(18) . . ?
C189 C188 C187 119(2) . . ?
O75 C189 C188 117.8(17) . . ?
O75 C189 C190 120.8(18) . . ?
C188 C189 C190 121.4(18) . . ?
C189 C190 C191 115.9(19) . . ?
C192 C191 N59 121.2(19) . . ?
C192 C191 C190 122.2(19) . . ?
N59 C191 C190 116.6(19) . . ?
C187 C192 C191 118.2(19) . . ?
N60 C193 N59 109.8(18) . . ?
C195 C194 N59 105(2) . . ?
C194 C195 N60 113(2) . . ?
N61 C197 N62 111.0(15) . . ?
N61 C198 C199 111.9(17) . . ?
C198 C199 N62 106.7(16) . . ?
N62 C200 C205 122.0(18) . . ?
N62 C200 C201 117.8(17) . . ?
C205 C200 C201 120.3(19) . . ?
C200 C201 C202 116.8(18) . . ?
O76 C202 C203 120(2) . . ?
O76 C202 C201 116(2) . . ?
C203 C202 C201 123.5(19) . . ?
C202 C203 C204 115.1(19) . . ?
C205 C204 N63 122(2) . . ?
C205 C204 C203 121.7(19) . . ?
N63 C204 C203 115.5(19) . . ?
C204 C205 C200 121.2(19) . . ?
N64 C206 N63 110(2) . . ?
C208 C207 N63 106(2) . . ?
C207 C208 N64 110(2) . . ?
N65 C210 N66 110.4(17) . . ?
C212 C211 N65 105.9(19) . . ?
C211 C212 N66 109.7(18) . . ?
C214 C213 C218 123(2) . . ?
C214 C213 N66 117(2) . . ?
C218 C213 N66 119.3(18) . . ?
C213 C214 C215 118(2) . . ?
O77 C215 C216 125(2) . . ?
O77 C215 C214 114(2) . . ?
C216 C215 C214 121(2) . . ?
C217 C216 C215 116(2) . . ?
C216 C217 C218 124(2) . . ?
C216 C217 N67 119(2) . . ?
C218 C217 N67 117(2) . . ?
C213 C218 C217 117(2) . . ?
N68 C219 N67 110.8(19) . . ?
C221 C220 N67 111(3) . . ?
C220 C221 N68 109(2) . . ?
N70 C223 N69 107.0(15) . . ?
N69 C224 C225 110.4(19) . . ?
N70 C225 C224 106.1(17) . . ?
C231 C226 C227 124(2) . . ?
C231 C226 N70 120.4(17) . . ?
C227 C226 N70 115.8(18) . . ?
C228 C227 C226 114.2(19) . . ?
C229 C228 C227 126(2) . . ?
C229 C228 O78 121(2) . . ?
C227 C228 O78 113(2) . . ?
C228 C229 C230 115(2) . . ?
C231 C230 C229 124(2) . . ?
C231 C230 N71 122.4(18) . . ?
C229 C230 N71 114(2) . . ?
C230 C231 C226 118(2) . . ?
N72 C232 N71 102.9(16) . . ?
C234 C233 N71 104.3(18) . . ?
C233 C234 N72 108(2) . . ?
N74 C236 N73 108.6(15) . . ?
N73 C237 C238 108.7(18) . . ?
N74 C238 C237 106.9(17) . . ?
C244 C239 C240 121.9(19) . . ?
C244 C239 N74 120.5(16) . . ?
C240 C239 N74 117.6(17) . . ?
C241 C240 C239 117.6(19) . . ?
C240 C241 C242 125.7(17) . . ?
C240 C241 O107 113.3(18) . . ?
C242 C241 O107 120.8(18) . . ?
C241 C242 C243 114.0(17) . . ?
C244 C243 C242 124.1(17) . . ?
C244 C243 N75 121.1(17) . . ?
C242 C243 N75 114.8(18) . . ?
C243 C244 C239 116.6(17) . . ?
N76 C245 N75 102.2(18) . . ?
C247 C246 N75 106.9(18) . . ?
C246 C247 N76 111(2) . . ?
N77 C249 N78 112.2(15) . . ?
C251 C250 N77 110.4(17) . . ?
C250 C251 N78 108.4(16) . . ?
C257 C252 N78 120.8(16) . . ?
C257 C252 C253 124.3(19) . . ?
N78 C252 C253 114.8(16) . . ?
C254 C253 C252 115.4(17) . . ?
C253 C254 O108 122.9(18) . . ?
C253 C254 C255 125.1(17) . . ?
O108 C254 C255 112(2) . . ?
C256 C255 C254 114(2) . . ?
C255 C256 C257 125(2) . . ?
C255 C256 N79 116(2) . . ?
C257 C256 N79 119.0(17) . . ?
C252 C257 C256 116.2(17) . . ?
N80 C258 N79 112.1(18) . . ?
C260 C259 N79 108(2) . . ?
C259 C260 N80 110(2) . . ?
N81 C262 N82 106.6(17) . . ?
C264 C263 N81 114.9(18) . . ?
C263 C264 N82 105.1(17) . . ?
C270 C265 C266 128.1(19) . . ?
C270 C265 N82 118.7(16) . . ?
C266 C265 N82 113(2) . . ?
C265 C266 C267 113(2) . . ?
O109 C267 C268 120.7(19) . . ?
O109 C267 C266 114.3(19) . . ?
C268 C267 C266 125.0(17) . . ?
C269 C268 C267 116.0(19) . . ?
C268 C269 C270 125.0(19) . . ?
C268 C269 N83 118.3(17) . . ?
C270 C269 N83 116.4(17) . . ?
C265 C270 C269 112.9(17) . . ?
N84 C271 N83 110.9(17) . . ?
C273 C272 N83 103(2) . . ?
C272 C273 N84 115(3) . . ?
N85 C275 N86 113.5(16) . . ?
C277 C276 N85 107.6(17) . . ?
C276 C277 N86 105.6(15) . . ?
C279 C278 C283 123.2(18) . . ?
C279 C278 N86 119.3(18) . . ?
C283 C278 N86 117.5(17) . . ?
C278 C279 C280 118.0(17) . . ?
C281 C280 C279 123.2(16) . . ?
C281 C280 O110 121.6(16) . . ?
C279 C280 O110 115.2(16) . . ?
C280 C281 C282 117.5(17) . . ?
C281 C282 C283 121.5(18) . . ?
C281 C282 N87 119.0(16) . . ?
C283 C282 N87 119.3(16) . . ?
C278 C283 C282 116.6(17) . . ?
N88 C284 N87 107.8(15) . . ?
N87 C285 C286 103.1(19) . . ?
N88 C286 C285 109(2) . . ?
N89 C288 N90 105.9(17) . . ?
C290 C289 N89 107.1(19) . . ?
C289 C290 N90 107.9(17) . . ?
C296 C291 C292 127(2) . . ?
C296 C291 N90 118.1(18) . . ?
C292 C291 N90 115(2) . . ?
C291 C292 C293 115(2) . . ?
O111 C293 C294 119(2) . . ?
O111 C293 C292 121(2) . . ?
C294 C293 C292 120(2) . . ?
C295 C294 C293 119(2) . . ?
C294 C295 C296 123(2) . . ?
C294 C295 N91 116.1(18) . . ?
C296 C295 N91 120.9(17) . . ?
C291 C296 C295 115(2) . . ?
N92 C297 N91 108.8(15) . . ?
C299 C298 N91 109.6(18) . . ?
C298 C299 N92 110.5(17) . . ?
N93 C301 N94 107.0(19) . . ?
N93 C302 C303 108(2) . . ?
N94 C303 C302 104(2) . . ?
C309 C304 C305 122(2) . . ?
C309 C304 N94 121(2) . . ?
C305 C304 N94 117(2) . . ?
C306 C305 C304 121(2) . . ?
C307 C306 O112 115(3) . . ?
C307 C306 C305 122(2) . . ?
O112 C306 C305 122(3) . . ?
C306 C307 C308 118(2) . . ?
N95 C308 C309 120(2) . . ?
N95 C308 C307 121(2) . . ?
C309 C308 C307 119(2) . . ?
C304 C309 C308 118(2) . . ?
N96 C310 N95 115(2) . . ?
C312 C311 N95 102(2) . . ?
C311 C312 N96 117(2) . . ?
O5 C315 Ni1 141(10) . . ?
O5 C315 Ni2 86(9) . . ?
Ni1 C315 Ni2 133(7) . . ?
O5 C315 Ni4 60(8) . . ?
Ni1 C315 Ni4 109(6) . . ?
Ni2 C315 Ni4 91(4) . . ?

_refine_diff_density_max         1.556
_refine_diff_density_min         -1.176
_refine_diff_density_rms         0.207

_shelxl_version_number           2013-4

# start Validation Reply Form
_vrf_RFACR01_I                   
;
PROBLEM:  The value of the weighted R factor is > 0.45  Weighted R factor given   0.503
RESPONSE: The crystals of this complex are flaky and will quickly turn into polycrystals 
due to the losing of solvent molecules. Certainly, the diffraction data of this complex 
is not high-quality though we have tried our best to collect the diffracton data. Therefore,
there are many alerts. However, the skeleton of this complex is believable. In this manuscript,
our emphasis is focused on the sulfate anions templated hexagonal-prismatic cages. According to 
the structure of this complex, we have obtained the positive conclusion. 
;
_vrf_THETM01_I                   
;
PROBLEM:  The value of sine(theta_max)/wavelength is less than 0.550
            Calculated sin(theta_max)/wavelength =    0.5066
RESPONSE: The crystals of this complex are flaky and will quickly turn into polycrystals 
due to the losing of solvent molecules. Certainly, the diffraction data of this complex 
is not high-quality though we have tried our best to collect the diffracton data. Therefore,
there are many alerts. However, the skeleton of this complex is believable. In this manuscript,
our emphasis is focused on the sulfate anions templated hexagonal-prismatic cages. According to 
the structure of this complex, we have obtained the positive conclusion. 
;
_vrf_PLAT023_I                   
;
PROBLEM:  Resolution (too) Low [sin(theta)/Lambda < 0.6]..      51.36 Degree
RESPONSE: The crystals of this complex are flaky and will quickly turn into polycrystals 
due to the losing of solvent molecules. Certainly, the diffraction data of this complex 
is not high-quality though we have tried our best to collect the diffracton data. Therefore,
there are many alerts. However, the skeleton of this complex is believable. In this manuscript,
our emphasis is focused on the sulfate anions templated hexagonal-prismatic cages. According to 
the structure of this complex, we have obtained the positive conclusion. 
;
_vrf_PLAT084_I                   
;
PROBLEM:  High wR2 Value (i.e. > 0.25) ...................       0.50 Why ? 
RESPONSE: The crystals of this complex are flaky and will quickly turn into polycrystals 
due to the losing of solvent molecules. Certainly, the diffraction data of this complex 
is not high-quality though we have tried our best to collect the diffracton data. Therefore,
there are many alerts. However, the skeleton of this complex is believable. In this manuscript,
our emphasis is focused on the sulfate anions templated hexagonal-prismatic cages. According to 
the structure of this complex, we have obtained the positive conclusion. 
;
_vrf_PLAT201_I                   
;
PROBLEM: Isotropic non-H Atoms in Main Residue(s) .......         17 Why ?   
RESPONSE: The crystals of this complex are flaky and will quickly turn into polycrystals 
due to the losing of solvent molecules. Certainly, the diffraction data of this complex 
is not high-quality though we have tried our best to collect the diffracton data. Therefore,
there are many alerts. However, the skeleton of this complex is believable. In this manuscript,
our emphasis is focused on the sulfate anions templated hexagonal-prismatic cages. According to 
the structure of this complex, we have obtained the positive conclusion. 
;
_vrf_PLAT202_I                   
;
PROBLEM: Isotropic non-H Atoms in Anion/Solvent .........         59    
RESPONSE: The crystals of this complex are flaky and will quickly turn into polycrystals 
due to the losing of solvent molecules. Certainly, the diffraction data of this complex 
is not high-quality though we have tried our best to collect the diffracton data. Therefore,
there are many alerts. However, the skeleton of this complex is believable. In this manuscript,
our emphasis is focused on the sulfate anions templated hexagonal-prismatic cages. According to 
the structure of this complex, we have obtained the positive conclusion. 
;
_vrf_PLAT211_I                   
;
PROBLEM:  ADP of Atom C309    is N.P.D. or (nearly) 2D ...     Please Check 
          ADP of Atom N69     is N.P.D. or (nearly) 2D ...     Please Check
RESPONSE: The crystals of this complex are flaky and will quickly turn into polycrystals 
due to the losing of solvent molecules. Certainly, the diffraction data of this complex 
is not high-quality though we have tried our best to collect the diffracton data. Therefore,
there are many alerts. However, the skeleton of this complex is believable. In this manuscript,
our emphasis is focused on the sulfate anions templated hexagonal-prismatic cages. According to 
the structure of this complex, we have obtained the positive conclusion. 
;

_vrf_PLAT213_I                   
;
PROBLEM: Atom C44             has ADP max/min Ratio .....        5.1 prolat
         Atom C71             has ADP max/min Ratio .....        5.5 prolat
         Atom C267            has ADP max/min Ratio .....        6.3 oblate
         Atom C293            has ADP max/min Ratio .....        8.0 oblate
         Atom C309            has ADP max/min Ratio .....        8.9 oblate
         Atom N69             has ADP max/min Ratio .....       12.8 prolat
         Atom C171            has ADP max/min Ratio .....        6.2 prolat
         Atom C235            has ADP max/min Ratio .....       12.1 prolat
         Atom C88             has ADP max/min Ratio .....        5.3 prolat
         Atom C97             has ADP max/min Ratio .....       11.6 prolat
         Atom C99             has ADP max/min Ratio .....        6.2 prolat
         Atom C101            has ADP max/min Ratio .....       13.2 oblate
         Atom C104            has ADP max/min Ratio .....       12.0 prolat
         Atom C113            has ADP max/min Ratio .....        5.6 prolat
         Atom O127            has ADP max/min Ratio .....        8.5 prolat

RESPONSE: The crystals of this complex are flaky and will quickly turn into polycrystals 
due to the losing of solvent molecules. Certainly, the diffraction data of this complex 
is not high-quality though we have tried our best to collect the diffracton data. Therefore,
there are many alerts. However, the skeleton of this complex is believable. In this manuscript,
our emphasis is focused on the sulfate anions templated hexagonal-prismatic cages. According to 
the structure of this complex, we have obtained the positive conclusion. 
;
_vrf_PLAT214_I                   
;                                                                                      
PROBLEM:   Atom O148    (Anion/Solvent) ADP max/min Ratio          7.4 prolat
RESPONSE: The crystals of this complex are flaky and will quickly turn into polycrystals 
due to the losing of solvent molecules. Certainly, the diffraction data of this complex 
is not high-quality though we have tried our best to collect the diffracton data. Therefore,
there are many alerts. However, the skeleton of this complex is believable. In this manuscript,
our emphasis is focused on the sulfate anions templated hexagonal-prismatic cages. According to 
the structure of this complex, we have obtained the positive conclusion. 
;
_vrf_PLAT234_I                   
;
PROBLEM: Large Hirshfeld Difference O225   --  C78     ..       0.33 Ang.
         Large Hirshfeld Difference N72    --  C232    ..       0.32 Ang.
          Large Hirshfeld Difference N27    --  C90     ..       0.32 Ang.  
          Large Hirshfeld Difference N28    --  C89     ..       0.32 Ang.  
          Large Hirshfeld Difference C94    --  C95     ..       0.42 Ang.  
          Large Hirshfeld Difference C103   --  C104    ..       0.33 Ang.  
          Large Hirshfeld Difference C111   --  C112    ..       0.35 Ang.  

RESPONSE: The crystals of this complex are flaky and will quickly turn into polycrystals 
due to the losing of solvent molecules. Certainly, the diffraction data of this complex 
is not high-quality though we have tried our best to collect the diffracton data. Therefore,
there are many alerts. However, the skeleton of this complex is believable. In this manuscript,
our emphasis is focused on the sulfate anions templated hexagonal-prismatic cages. According to 
the structure of this complex, we have obtained the positive conclusion. 
;
_vrf_PLAT241_I                   
;
PROBLEM:  HighUeq as Compared to Neighbors for .....       C315 Check 
        
RESPONSE: The crystals of this complex are flaky and will quickly turn into polycrystals 
due to the losing of solvent molecules. Certainly, the diffraction data of this complex 
is not high-quality though we have tried our best to collect the diffracton data. Therefore,
there are many alerts. However, the skeleton of this complex is believable. In this manuscript,
our emphasis is focused on the sulfate anions templated hexagonal-prismatic cages. According to 
the structure of this complex, we have obtained the positive conclusion. 
;
_vrf_PLAT242_I                   
;
PROBLEM:  Low       Ueq as Compared to Neighbors for .....        O46 Check 
RESPONSE: The crystals of this complex are flaky and will quickly turn into polycrystals 
due to the losing of solvent molecules. Certainly, the diffraction data of this complex 
is not high-quality though we have tried our best to collect the diffracton data. Therefore,
there are many alerts. However, the skeleton of this complex is believable. In this manuscript,
our emphasis is focused on the sulfate anions templated hexagonal-prismatic cages. According to 
the structure of this complex, we have obtained the positive conclusion. 
;
_vrf_PLAT602_I                   
;
PROBLEM:  VERY LARGE Solvent Accessible VOID(S) in Structure        ! Info
RESPONSE: The crystals of this complex are flaky and will quickly turn into polycrystals 
due to the losing of solvent molecules. Certainly, the diffraction data of this complex 
is not high-quality though we have tried our best to collect the diffracton data. Therefore,
there are many alerts. However, the skeleton of this complex is believable. In this manuscript,
our emphasis is focused on the sulfate anions templated hexagonal-prismatic cages. According to 
the structure of this complex, we have obtained the positive conclusion. 
;


# end Validation Reply Form
_database_code_depnum_ccdc_archive 'CCDC 1011628'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_C:\NiClO4\a

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C37 H35 Cl2 N12 Ni O10'
_chemical_formula_weight         937.38

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   11.376(4)
_cell_length_b                   20.675(8)
_cell_length_c                   17.957(7)
_cell_angle_alpha                90
_cell_angle_beta                 99.139(7)
_cell_angle_gamma                90
_cell_volume                     4170(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    11314
_cell_measurement_theta_min      2.0630
_cell_measurement_theta_max      27.5049

_exptl_crystal_description       prism
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.493
_exptl_crystal_F_000             1932
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_exptl_absorpt_coefficient_mu    0.665
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.6144
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Saturn724+ (2x2 bin mode)'
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_detector_area_resol_mean 28.5714
_diffrn_reflns_number            33047
_diffrn_reflns_av_unetI/netI     0.0797
_diffrn_reflns_av_R_equivalents  0.0821
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.217
_diffrn_reflns_theta_max         27.479
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_point_group_measured_fraction_full 0.992
_reflns_number_total             9387
_reflns_number_gt                7944
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1100P)²+6.6897P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9387
_refine_ls_number_parameters     569
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0957
_refine_ls_R_factor_gt           0.0799
_refine_ls_wR_factor_ref         0.2215
_refine_ls_wR_factor_gt          0.2099
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_restrained_S_all      1.087
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.69366(5) 0.16794(2) 0.33145(3) 0.01683(16) Uani 1 1 d . . . . .
Cl1 Cl 0.75673(13) 0.11070(6) 0.66575(7) 0.0387(3) Uani 1 1 d . . . . .
Cl2 Cl 0.31433(10) 0.30630(5) 0.38872(5) 0.0239(2) Uani 1 1 d . . . . .
O1 O 0.8225(5) 0.0511(2) 0.6649(3) 0.0647(14) Uani 1 1 d . . . . .
O2 O 0.8280(4) 0.1650(2) 0.6523(2) 0.0551(12) Uani 1 1 d . . . . .
O3 O 0.7153(5) 0.1172(2) 0.7359(3) 0.0650(14) Uani 1 1 d . . . . .
O4 O 0.6567(4) 0.1077(2) 0.6047(2) 0.0518(11) Uani 1 1 d . . . . .
O5 O 0.3533(3) 0.32339(16) 0.31823(17) 0.0326(8) Uani 1 1 d . . . . .
O6 O 0.2210(3) 0.35012(17) 0.4011(2) 0.0359(8) Uani 1 1 d . . . . .
O7 O 0.4130(3) 0.31078(18) 0.44968(17) 0.0330(8) Uani 1 1 d . . . . .
O8 O 0.2697(3) 0.24118(14) 0.38474(17) 0.0297(7) Uani 1 1 d . . . . .
O9 O 0.8657(8) 0.5544(4) 0.2606(5) 0.132(3) Uani 1 1 d . . . . .
O10 O 1.0420(11) -0.0534(9) 0.8818(9) 0.135(7) Uani 0.5 1 d . . P . .
O11 O 0.0117(14) 0.0697(14) -0.0576(13) 0.209(13) Uani 0.5 1 d . . P . .
N1 N 0.3170(3) 0.59129(16) 0.2504(2) 0.0229(8) Uani 1 1 d . . . . .
N2 N 0.4169(3) 0.52356(16) 0.33330(19) 0.0205(7) Uani 1 1 d . . . . .
N3 N 0.6665(3) 0.34598(16) 0.44384(18) 0.0179(7) Uani 1 1 d . . . . .
N4 N 0.6860(3) 0.24517(15) 0.40627(18) 0.0173(7) Uani 1 1 d . . . . .
N5 N -0.1677(3) 0.21471(16) 0.28778(18) 0.0192(7) Uani 1 1 d . . . . .
N6 N -0.0138(3) 0.23102(18) 0.22872(19) 0.0234(8) Uani 1 1 d . . . . .
N7 N 0.3901(3) 0.22407(17) 0.17561(18) 0.0196(7) Uani 1 1 d . . . . .
N8 N 0.5628(3) 0.21549(15) 0.25188(18) 0.0183(7) Uani 1 1 d . . . . .
N9 N 0.5591(3) 0.11890(16) 0.37996(19) 0.0202(7) Uani 1 1 d . . . . .
N10 N 0.4152(3) 0.09673(17) 0.44545(19) 0.0208(7) Uani 1 1 d . . . . .
N11 N -0.0002(3) 0.09975(17) 0.48031(19) 0.0198(7) Uani 1 1 d . . . . .
N12 N -0.1722(3) 0.11932(16) 0.40761(19) 0.0212(7) Uani 1 1 d . . . . .
C1 C 0.4135(4) 0.5831(2) 0.3012(2) 0.0223(9) Uani 1 1 d . . . . .
H1 H 0.4734 0.6150 0.3137 0.027 Uiso 1 1 calc R U . . .
C2 C 0.2544(4) 0.5344(2) 0.2504(3) 0.0273(10) Uani 1 1 d . . . . .
H2 H 0.1801 0.5258 0.2197 0.033 Uiso 1 1 calc R U . . .
C3 C 0.3145(4) 0.4921(2) 0.3009(3) 0.0272(10) Uani 1 1 d . . . . .
H3 H 0.2906 0.4495 0.3117 0.033 Uiso 1 1 calc R U . . .
C4 C 0.5144(4) 0.50028(19) 0.3875(2) 0.0201(8) Uani 1 1 d . . . . .
C5 C 0.5770(4) 0.5432(2) 0.4386(2) 0.0254(9) Uani 1 1 d . . . . .
H5 H 0.5546 0.5874 0.4386 0.030 Uiso 1 1 calc R U . . .
C6 C 0.6724(4) 0.5207(2) 0.4893(2) 0.0273(10) Uani 1 1 d . . . . .
H6 H 0.7173 0.5501 0.5233 0.033 Uiso 1 1 calc R U . . .
C7 C 0.7037(4) 0.4556(2) 0.4913(2) 0.0256(9) Uani 1 1 d . . . . .
H7 H 0.7687 0.4402 0.5267 0.031 Uiso 1 1 calc R U . . .
C8 C 0.6378(4) 0.41321(19) 0.4403(2) 0.0197(8) Uani 1 1 d . . . . .
C9 C 0.5435(4) 0.43489(19) 0.3876(2) 0.0193(8) Uani 1 1 d . . . . .
H9 H 0.4999 0.4059 0.3525 0.023 Uiso 1 1 calc R U . . .
C10 C 0.6563(4) 0.30478(19) 0.3841(2) 0.0177(8) Uani 1 1 d . . . . .
H10 H 0.6311 0.3172 0.3332 0.021 Uiso 1 1 calc R U . . .
C11 C 0.7036(4) 0.3098(2) 0.5073(2) 0.0233(9) Uani 1 1 d . . . . .
H11 H 0.7177 0.3251 0.5578 0.028 Uiso 1 1 calc R U . . .
C12 C 0.7162(4) 0.2481(2) 0.4842(2) 0.0210(9) Uani 1 1 d . . . . .
H12 H 0.7416 0.2125 0.5162 0.025 Uiso 1 1 calc R U . . .
C13 C -0.1133(4) 0.1959(2) 0.2322(2) 0.0216(8) Uani 1 1 d . . . . .
H13 H -0.1406 0.1617 0.1984 0.026 Uiso 1 1 calc R U . . .
C14 C -0.0991(4) 0.2650(2) 0.3224(2) 0.0224(9) Uani 1 1 d . . . . .
H14 H -0.1165 0.2886 0.3647 0.027 Uiso 1 1 calc R U . . .
C15 C -0.0033(4) 0.2758(2) 0.2872(2) 0.0243(9) Uani 1 1 d . . . . .
H15 H 0.0576 0.3073 0.2998 0.029 Uiso 1 1 calc R U . . .
C16 C 0.0657(4) 0.2254(2) 0.1751(2) 0.0251(9) Uani 1 1 d . . . . .
C17 C 0.0207(5) 0.2212(3) 0.0989(3) 0.0400(13) Uani 1 1 d . . . . .
H17 H -0.0627 0.2215 0.0817 0.048 Uiso 1 1 calc R U . . .
C18 C 0.1003(5) 0.2167(4) 0.0484(3) 0.0503(17) Uani 1 1 d . . . . .
H18 H 0.0708 0.2135 -0.0040 0.060 Uiso 1 1 calc R U . . .
C19 C 0.2232(5) 0.2167(3) 0.0729(3) 0.0398(13) Uani 1 1 d . . . . .
H19 H 0.2770 0.2128 0.0377 0.048 Uiso 1 1 calc R U . . .
C20 C 0.2653(4) 0.2226(2) 0.1496(2) 0.0245(9) Uani 1 1 d . . . . .
C21 C 0.1862(4) 0.2265(2) 0.2014(2) 0.0221(9) Uani 1 1 d . . . . .
H21 H 0.2150 0.2299 0.2539 0.026 Uiso 1 1 calc R U . . .
C22 C 0.4470(4) 0.2081(2) 0.2458(2) 0.0199(8) Uani 1 1 d . . . . .
H22 H 0.4077 0.1934 0.2855 0.024 Uiso 1 1 calc R U . . .
C23 C 0.4778(4) 0.2428(2) 0.1344(2) 0.0244(9) Uani 1 1 d . . . . .
H23 H 0.4667 0.2562 0.0832 0.029 Uiso 1 1 calc R U . . .
C24 C 0.5824(4) 0.2381(2) 0.1822(2) 0.0227(9) Uani 1 1 d . . . . .
H24 H 0.6581 0.2487 0.1698 0.027 Uiso 1 1 calc R U . . .
C25 C -0.0566(4) 0.1300(2) 0.4176(2) 0.0216(8) Uani 1 1 d . . . . .
H25 H -0.0176 0.1556 0.3850 0.026 Uiso 1 1 calc R U . . .
C26 C -0.1909(4) 0.0794(2) 0.4665(2) 0.0253(9) Uani 1 1 d . . . . .
H26 H -0.2661 0.0630 0.4741 0.030 Uiso 1 1 calc R U . . .
C27 C -0.0862(4) 0.0673(2) 0.5117(2) 0.0249(9) Uani 1 1 d . . . . .
H27 H -0.0743 0.0416 0.5562 0.030 Uiso 1 1 calc R U . . .
C28 C 0.1240(4) 0.1033(2) 0.5108(2) 0.0211(8) Uani 1 1 d . . . . .
C29 C 0.1579(4) 0.1120(2) 0.5878(2) 0.0261(9) Uani 1 1 d . . . . .
H29 H 0.0993 0.1159 0.6198 0.031 Uiso 1 1 calc R U . . .
C30 C 0.2777(4) 0.1148(2) 0.6177(2) 0.0284(10) Uani 1 1 d . . . . .
H30 H 0.3010 0.1194 0.6706 0.034 Uiso 1 1 calc R U . . .
C31 C 0.3640(4) 0.1111(2) 0.5715(2) 0.0272(10) Uani 1 1 d . . . . .
H31 H 0.4462 0.1137 0.5919 0.033 Uiso 1 1 calc R U . . .
C32 C 0.3269(4) 0.1035(2) 0.4938(2) 0.0210(8) Uani 1 1 d . . . . .
C33 C 0.2073(4) 0.09954(19) 0.4633(2) 0.0198(8) Uani 1 1 d . . . . .
H33 H 0.1834 0.0943 0.4105 0.024 Uiso 1 1 calc R U . . .
C34 C 0.4919(4) 0.1420(2) 0.4274(2) 0.0211(8) Uani 1 1 d . . . . .
H34 H 0.4968 0.1849 0.4464 0.025 Uiso 1 1 calc R U . . .
C35 C 0.5238(4) 0.0550(2) 0.3675(3) 0.0278(10) Uani 1 1 d . . . . .
H35 H 0.5568 0.0255 0.3359 0.033 Uiso 1 1 calc R U . . .
C36 C 0.4353(4) 0.0411(2) 0.4072(3) 0.0291(10) Uani 1 1 d . . . . .
H36 H 0.3950 0.0009 0.4084 0.035 Uiso 1 1 calc R U . . .
C37 C 0.7627(11) 0.5529(5) 0.2957(6) 0.108(4) Uani 1 1 d . . . . .
H37A H 0.7735 0.5822 0.3392 0.163 Uiso 1 1 calc R U . . .
H37B H 0.7499 0.5088 0.3127 0.163 Uiso 1 1 calc R U . . .
H37C H 0.6935 0.5667 0.2596 0.163 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 N4 2.098(3) . ?
Ni1 N5 2.105(4) 1_655 ?
Ni1 N12 2.133(3) 1_655 ?
Ni1 N8 2.133(3) . ?
Ni1 N9 2.134(4) . ?
Ni1 N1 2.152(3) 2_645 ?
Cl1 O3 1.419(4) . ?
Cl1 O2 1.427(4) . ?
Cl1 O1 1.444(4) . ?
Cl1 O4 1.450(4) . ?
Cl2 O8 1.437(3) . ?
Cl2 O6 1.439(4) . ?
Cl2 O7 1.441(3) . ?
Cl2 O5 1.450(3) . ?
O9 C37 1.417(12) . ?
N1 C1 1.322(5) . ?
N1 C2 1.375(6) . ?
N1 Ni1 2.152(3) 2_655 ?
N2 C1 1.357(5) . ?
N2 C3 1.380(6) . ?
N2 C4 1.438(5) . ?
N3 C10 1.360(5) . ?
N3 C11 1.372(5) . ?
N3 C8 1.427(5) . ?
N4 C10 1.322(5) . ?
N4 C12 1.388(5) . ?
N5 C13 1.314(5) . ?
N5 C14 1.387(5) . ?
N5 Ni1 2.105(4) 1_455 ?
N6 C13 1.355(6) . ?
N6 C15 1.391(5) . ?
N6 C16 1.427(6) . ?
N7 C22 1.363(5) . ?
N7 C23 1.388(5) . ?
N7 C20 1.423(6) . ?
N8 C22 1.313(6) . ?
N8 C24 1.386(5) . ?
N9 C34 1.321(6) . ?
N9 C35 1.388(5) . ?
N10 C34 1.353(5) . ?
N10 C36 1.377(5) . ?
N10 C32 1.435(6) . ?
N11 C25 1.357(5) . ?
N11 C27 1.378(6) . ?
N11 C28 1.434(5) . ?
N12 C25 1.317(6) . ?
N12 C26 1.384(5) . ?
N12 Ni1 2.133(3) 1_455 ?
C1 H1 0.9500 . ?
C2 C3 1.363(6) . ?
C2 H2 0.9500 . ?
C3 H3 0.9500 . ?
C4 C5 1.388(6) . ?
C4 C9 1.392(6) . ?
C5 C6 1.382(6) . ?
C5 H5 0.9500 . ?
C6 C7 1.391(6) . ?
C6 H6 0.9500 . ?
C7 C8 1.396(6) . ?
C7 H7 0.9500 . ?
C8 C9 1.389(6) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 C12 1.357(6) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 C15 1.362(6) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C16 C21 1.378(6) . ?
C16 C17 1.385(6) . ?
C17 C18 1.382(7) . ?
C17 H17 0.9500 . ?
C18 C19 1.397(7) . ?
C18 H18 0.9500 . ?
C19 C20 1.391(6) . ?
C19 H19 0.9500 . ?
C20 C21 1.395(6) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 C24 1.356(6) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C26 C27 1.355(6) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C28 C33 1.375(6) . ?
C28 C29 1.386(6) . ?
C29 C30 1.384(7) . ?
C29 H29 0.9500 . ?
C30 C31 1.386(7) . ?
C30 H30 0.9500 . ?
C31 C32 1.400(6) . ?
C31 H31 0.9500 . ?
C32 C33 1.386(6) . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?
C35 C36 1.354(7) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 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
N4 Ni1 N5 89.93(13) . 1_655 ?
N4 Ni1 N12 92.66(13) . 1_655 ?
N5 Ni1 N12 87.30(14) 1_655 1_655 ?
N4 Ni1 N8 89.00(13) . . ?
N5 Ni1 N8 91.35(13) 1_655 . ?
N12 Ni1 N8 177.86(13) 1_655 . ?
N4 Ni1 N9 89.69(13) . . ?
N5 Ni1 N9 177.31(13) 1_655 . ?
N12 Ni1 N9 90.06(14) 1_655 . ?
N8 Ni1 N9 91.31(14) . . ?
N4 Ni1 N1 174.08(14) . 2_645 ?
N5 Ni1 N1 92.75(14) 1_655 2_645 ?
N12 Ni1 N1 92.74(14) 1_655 2_645 ?
N8 Ni1 N1 85.66(13) . 2_645 ?
N9 Ni1 N1 87.87(14) . 2_645 ?
O3 Cl1 O2 110.7(3) . . ?
O3 Cl1 O1 109.6(3) . . ?
O2 Cl1 O1 111.1(3) . . ?
O3 Cl1 O4 110.1(3) . . ?
O2 Cl1 O4 107.7(3) . . ?
O1 Cl1 O4 107.6(3) . . ?
O8 Cl2 O6 109.5(2) . . ?
O8 Cl2 O7 108.9(2) . . ?
O6 Cl2 O7 110.3(2) . . ?
O8 Cl2 O5 109.86(19) . . ?
O6 Cl2 O5 108.4(2) . . ?
O7 Cl2 O5 109.8(2) . . ?
C1 N1 C2 105.3(3) . . ?
C1 N1 Ni1 121.1(3) . 2_655 ?
C2 N1 Ni1 131.1(3) . 2_655 ?
C1 N2 C3 106.5(3) . . ?
C1 N2 C4 124.0(4) . . ?
C3 N2 C4 129.5(3) . . ?
C10 N3 C11 106.8(3) . . ?
C10 N3 C8 125.8(3) . . ?
C11 N3 C8 127.3(3) . . ?
C10 N4 C12 105.8(3) . . ?
C10 N4 Ni1 123.5(3) . . ?
C12 N4 Ni1 130.5(3) . . ?
C13 N5 C14 105.3(4) . . ?
C13 N5 Ni1 128.2(3) . 1_455 ?
C14 N5 Ni1 125.4(3) . 1_455 ?
C13 N6 C15 107.1(4) . . ?
C13 N6 C16 127.6(4) . . ?
C15 N6 C16 125.2(4) . . ?
C22 N7 C23 106.5(3) . . ?
C22 N7 C20 126.9(4) . . ?
C23 N7 C20 126.5(3) . . ?
C22 N8 C24 105.5(3) . . ?
C22 N8 Ni1 125.9(3) . . ?
C24 N8 Ni1 124.4(3) . . ?
C34 N9 C35 105.3(4) . . ?
C34 N9 Ni1 128.2(3) . . ?
C35 N9 Ni1 126.5(3) . . ?
C34 N10 C36 107.0(4) . . ?
C34 N10 C32 128.1(4) . . ?
C36 N10 C32 124.8(4) . . ?
C25 N11 C27 106.9(4) . . ?
C25 N11 C28 126.9(4) . . ?
C27 N11 C28 126.1(3) . . ?
C25 N12 C26 105.5(3) . . ?
C25 N12 Ni1 127.3(3) . 1_455 ?
C26 N12 Ni1 126.1(3) . 1_455 ?
N1 C1 N2 112.0(4) . . ?
N1 C1 H1 124.0 . . ?
N2 C1 H1 124.0 . . ?
C3 C2 N1 110.2(4) . . ?
C3 C2 H2 124.9 . . ?
N1 C2 H2 124.9 . . ?
C2 C3 N2 106.1(4) . . ?
C2 C3 H3 126.9 . . ?
N2 C3 H3 126.9 . . ?
C5 C4 C9 121.6(4) . . ?
C5 C4 N2 119.6(4) . . ?
C9 C4 N2 118.9(3) . . ?
C6 C5 C4 119.2(4) . . ?
C6 C5 H5 120.4 . . ?
C4 C5 H5 120.4 . . ?
C5 C6 C7 120.9(4) . . ?
C5 C6 H6 119.6 . . ?
C7 C6 H6 119.6 . . ?
C6 C7 C8 118.8(4) . . ?
C6 C7 H7 120.6 . . ?
C8 C7 H7 120.6 . . ?
C9 C8 C7 121.4(4) . . ?
C9 C8 N3 119.4(3) . . ?
C7 C8 N3 119.2(4) . . ?
C8 C9 C4 118.1(4) . . ?
C8 C9 H9 120.9 . . ?
C4 C9 H9 120.9 . . ?
N4 C10 N3 111.2(3) . . ?
N4 C10 H10 124.4 . . ?
N3 C10 H10 124.4 . . ?
C12 C11 N3 107.0(3) . . ?
C12 C11 H11 126.5 . . ?
N3 C11 H11 126.5 . . ?
C11 C12 N4 109.1(3) . . ?
C11 C12 H12 125.4 . . ?
N4 C12 H12 125.4 . . ?
N5 C13 N6 111.9(4) . . ?
N5 C13 H13 124.0 . . ?
N6 C13 H13 124.0 . . ?
C15 C14 N5 110.5(4) . . ?
C15 C14 H14 124.8 . . ?
N5 C14 H14 124.8 . . ?
C14 C15 N6 105.2(4) . . ?
C14 C15 H15 127.4 . . ?
N6 C15 H15 127.4 . . ?
C21 C16 C17 122.1(4) . . ?
C21 C16 N6 118.0(4) . . ?
C17 C16 N6 119.9(4) . . ?
C18 C17 C16 118.3(5) . . ?
C18 C17 H17 120.9 . . ?
C16 C17 H17 120.9 . . ?
C17 C18 C19 121.4(5) . . ?
C17 C18 H18 119.3 . . ?
C19 C18 H18 119.3 . . ?
C20 C19 C18 118.8(5) . . ?
C20 C19 H19 120.6 . . ?
C18 C19 H19 120.6 . . ?
C19 C20 C21 120.6(4) . . ?
C19 C20 N7 119.7(4) . . ?
C21 C20 N7 119.7(4) . . ?
C16 C21 C20 118.9(4) . . ?
C16 C21 H21 120.6 . . ?
C20 C21 H21 120.6 . . ?
N8 C22 N7 111.8(4) . . ?
N8 C22 H22 124.1 . . ?
N7 C22 H22 124.1 . . ?
C24 C23 N7 106.0(4) . . ?
C24 C23 H23 127.0 . . ?
N7 C23 H23 127.0 . . ?
C23 C24 N8 110.2(4) . . ?
C23 C24 H24 124.9 . . ?
N8 C24 H24 124.9 . . ?
N12 C25 N11 111.5(4) . . ?
N12 C25 H25 124.3 . . ?
N11 C25 H25 124.3 . . ?
C27 C26 N12 109.9(4) . . ?
C27 C26 H26 125.1 . . ?
N12 C26 H26 125.1 . . ?
C26 C27 N11 106.2(4) . . ?
C26 C27 H27 126.9 . . ?
N11 C27 H27 126.9 . . ?
C33 C28 C29 121.1(4) . . ?
C33 C28 N11 119.6(4) . . ?
C29 C28 N11 119.3(4) . . ?
C30 C29 C28 119.6(4) . . ?
C30 C29 H29 120.2 . . ?
C28 C29 H29 120.2 . . ?
C29 C30 C31 120.8(4) . . ?
C29 C30 H30 119.6 . . ?
C31 C30 H30 119.6 . . ?
C30 C31 C32 118.2(4) . . ?
C30 C31 H31 120.9 . . ?
C32 C31 H31 120.9 . . ?
C33 C32 C31 121.5(4) . . ?
C33 C32 N10 119.5(4) . . ?
C31 C32 N10 119.0(4) . . ?
C28 C33 C32 118.8(4) . . ?
C28 C33 H33 120.6 . . ?
C32 C33 H33 120.6 . . ?
N9 C34 N10 111.5(4) . . ?
N9 C34 H34 124.2 . . ?
N10 C34 H34 124.2 . . ?
C36 C35 N9 109.8(4) . . ?
C36 C35 H35 125.1 . . ?
N9 C35 H35 125.1 . . ?
C35 C36 N10 106.3(4) . . ?
C35 C36 H36 126.8 . . ?
N10 C36 H36 126.8 . . ?
O9 C37 H37A 109.5 . . ?
O9 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
O9 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?

_refine_diff_density_max         0.864
_refine_diff_density_min         -0.659
_refine_diff_density_rms         0.106

_shelxl_version_number           2013-4

_database_code_depnum_ccdc_archive 'CCDC 1011629'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_I

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C145 H234 N48 Ni16 O96 S8'
_chemical_formula_weight         5381.63

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'
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'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_H-M_alt        'C c'
_space_group_name_Hall           'C -2yc'

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

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

_cell_length_a                   44.0087(6)
_cell_length_b                   20.5888(3)
_cell_length_c                   26.8381(3)
_cell_angle_alpha                90
_cell_angle_beta                 119.9980(10)
_cell_angle_gamma                90
_cell_volume                     21060.1(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    22130
_cell_measurement_theta_min      3.9940
_cell_measurement_theta_max      73.0410

_exptl_crystal_description       prism
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.697
_exptl_crystal_F_000             11136
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_exptl_absorpt_coefficient_mu    3.164
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.68890
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
;                                  
 ?                                 
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 5.2797
_diffrn_reflns_number            41765
_diffrn_reflns_av_unetI/netI     0.0486
_diffrn_reflns_av_R_equivalents  0.0343
_diffrn_reflns_limit_h_min       -54
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_theta_min         3.320
_diffrn_reflns_theta_max         73.102
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.591
_diffrn_reflns_point_group_measured_fraction_full 0.613
_reflns_number_total             24909
_reflns_number_gt                23413
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.218
_reflns_Friedel_fraction_max     0.212
_reflns_Friedel_fraction_full    0.230

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0960P)²+33.6616P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 4037 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   -0.002(12)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         24909
_refine_ls_number_parameters     2820
_refine_ls_number_restraints     20
_refine_ls_R_factor_all          0.0540
_refine_ls_R_factor_gt           0.0506
_refine_ls_wR_factor_ref         0.1405
_refine_ls_wR_factor_gt          0.1358
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_restrained_S_all      1.045
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.03076(3) 0.93928(5) 0.30844(5) 0.0242(2) Uani 1 1 d . . . . .
Ni2 Ni 0.04102(3) 0.81523(5) 0.25440(5) 0.0201(2) Uani 1 1 d . . . . .
Ni3 Ni 0.09430(3) 0.84991(5) 0.38218(5) 0.0214(2) Uani 1 1 d . . . . .
Ni4 Ni 0.01876(3) 0.80362(5) 0.34673(4) 0.0182(2) Uani 1 1 d . . . . .
Ni5 Ni 0.11292(3) 0.35088(5) 0.41517(5) 0.0226(2) Uani 1 1 d . . . . .
Ni6 Ni 0.13797(3) 0.37136(5) 0.32557(5) 0.0196(2) Uani 1 1 d . . . . .
Ni7 Ni 0.18896(3) 0.40078(5) 0.45567(5) 0.0209(2) Uani 1 1 d . . . . .
Ni8 Ni 0.16741(3) 0.25964(5) 0.40871(6) 0.0259(3) Uani 1 1 d . . . . .
Ni9 Ni 0.25982(3) 0.01534(5) 0.87339(5) 0.0187(2) Uani 1 1 d . . . . .
Ni10 Ni 0.25576(3) -0.13492(5) 0.87508(5) 0.0202(2) Uani 1 1 d . . . . .
Ni11 Ni 0.32660(3) -0.06593(5) 0.95364(5) 0.0187(2) Uani 1 1 d . . . . .
Ni12 Ni 0.29477(3) -0.07072(5) 0.82046(5) 0.0207(2) Uani 1 1 d . . . . .
Ni13 Ni 0.40213(3) 0.39051(5) 0.87898(5) 0.0239(2) Uani 1 1 d . . . . .
Ni14 Ni 0.46066(3) 0.33266(5) 0.99507(5) 0.0214(2) Uani 1 1 d . . . . .
Ni15 Ni 0.45677(3) 0.29318(5) 0.87966(5) 0.0191(2) Uani 1 1 d . . . . .
Ni16 Ni 0.48092(4) 0.42737(5) 0.93055(5) 0.0260(3) Uani 1 1 d . . . . .
S1 S 0.10001(5) 0.59847(7) 0.36268(7) 0.0254(3) Uani 1 1 d . . . . .
S2 S 0.14549(5) 0.23378(8) 0.27395(8) 0.0292(4) Uani 1 1 d . . . . .
S3 S 0.20081(5) 0.04391(8) 0.48769(7) 0.0252(3) Uani 1 1 d . . . . .
S4 S 0.28089(5) -0.27980(8) 0.93196(8) 0.0287(4) Uani 1 1 d . . . . .
S5 S 0.40352(5) 0.55052(9) 0.72819(8) 0.0316(4) Uani 1 1 d . . . . .
S6 S 0.36717(5) 0.15074(7) 0.90364(7) 0.0232(3) Uani 1 1 d . . . . .
S7 S 0.51817(11) 0.45058(15) 1.06455(11) 0.0796(12) Uani 1 1 d . . . . .
S8 S 0.52496(5) 0.35327(8) 0.88272(9) 0.0296(4) Uani 1 1 d . . . . .
O1 O 0.27498(12) -0.0601(2) 0.9327(2) 0.0194(9) Uani 1 1 d . . . . .
O2 O 0.30435(12) -0.1331(2) 0.8861(2) 0.0214(9) Uani 1 1 d . . . . .
O3 O 0.24777(12) -0.0625(2) 0.8188(2) 0.0209(9) Uani 1 1 d . . . . .
O4 O 0.30891(12) -0.0024(2) 0.8854(2) 0.0212(9) Uani 1 1 d . . . . .
H4A H 0.3224 0.0309 0.8876 0.025 Uiso 1 1 d R U . . .
O5 O 0.20686(13) 0.0122(2) 0.8589(2) 0.0237(10) Uani 1 1 d . . . . .
O6 O 0.27331(16) -0.1531(3) 0.7622(3) 0.0364(13) Uani 1 1 d . . . . .
O7 O 0.33361(14) -0.1442(2) 1.0107(2) 0.0260(10) Uani 1 1 d . . . . .
O8 O 0.20788(12) -0.1188(2) 0.8694(2) 0.0212(9) Uani 1 1 d . . . . .
O9 O 0.23407(14) -0.2063(2) 0.8089(2) 0.0269(10) Uani 1 1 d . . . . .
O10 O 0.26876(14) -0.2129(2) 0.9355(2) 0.0263(10) Uani 1 1 d . . . . .
O11 O 0.31367(18) -0.2735(3) 0.9306(4) 0.0470(16) Uani 1 1 d . . . . .
O12 O 0.25380(17) -0.3108(3) 0.8777(3) 0.0389(13) Uani 1 1 d . . . . .
O13 O 0.28556(16) -0.3172(3) 0.9813(3) 0.0393(13) Uani 1 1 d . . . . .
O14 O 0.42351(13) 0.3003(2) 0.91358(19) 0.0202(9) Uani 1 1 d . . . . .
O15 O 0.44384(15) 0.4213(2) 0.9550(2) 0.0275(11) Uani 1 1 d . . . . .
H15A H 0.4408 0.4583 0.9762 0.033 Uiso 1 1 calc R U . . .
O16 O 0.49015(14) 0.3352(2) 0.9568(2) 0.0239(10) Uani 1 1 d . . . . .
O17 O 0.44070(14) 0.3889(2) 0.8575(2) 0.0253(10) Uani 1 1 d . . . . .
O18 O 0.3946(2) 0.4935(3) 0.8529(3) 0.0474(17) Uani 1 1 d . . . . .
O19 O 0.46902(18) 0.5237(2) 0.9043(3) 0.0374(13) Uani 1 1 d . . . . .
O20 O 0.50381(17) 0.3888(3) 1.0680(2) 0.0341(12) Uani 1 1 d . . . . .
O21 O 0.51971(18) 0.4588(3) 1.0109(3) 0.0406(14) Uani 1 1 d . . . . .
O22 O 0.4940(5) 0.5033(4) 1.0655(5) 0.126(6) Uani 1 1 d . U . . .
O23 O 0.5522(3) 0.4625(5) 1.1133(4) 0.103(5) Uani 1 1 d . U . . .
O24 O 0.49449(14) 0.3110(2) 0.8532(2) 0.0264(10) Uani 1 1 d . . . . .
O25 O 0.51577(15) 0.4176(2) 0.8977(2) 0.0283(11) Uani 1 1 d . . . . .
O26 O 0.55187(16) 0.3235(3) 0.9367(3) 0.0397(14) Uani 1 1 d . . . . .
O27 O 0.5389(2) 0.3648(3) 0.8440(4) 0.054(2) Uani 1 1 d . . . . .
O28 O 0.05051(13) 0.8846(2) 0.3812(2) 0.0223(9) Uani 1 1 d . . . . .
O29 O 0.00462(13) 0.8553(2) 0.2728(2) 0.0217(9) Uani 1 1 d . . . . .
H29A H -0.0206 0.8571 0.2420 0.026 Uiso 1 1 calc R U . . .
O30 O 0.06946(13) 0.8945(2) 0.3021(2) 0.0232(10) Uani 1 1 d . . . . .
H30A H 0.0837 0.9199 0.2893 0.028 Uiso 1 1 calc R U . . .
O31 O 0.05999(12) 0.7762(2) 0.33517(19) 0.0185(9) Uani 1 1 d . . . . .
O32 O 0.01546(15) 0.8729(2) 0.1785(2) 0.0292(11) Uani 1 1 d . . . . .
O33 O -0.02317(13) 0.8498(2) 0.3518(2) 0.0238(10) Uani 1 1 d . . . . .
O34 O 0.12108(17) 0.9401(3) 0.4272(3) 0.0417(14) Uani 1 1 d . . . . .
O35 O 0.01018(18) 0.9871(2) 0.2274(3) 0.0372(13) Uani 1 1 d . . . . .
O36 O 0.06458(18) 1.0179(3) 0.3464(4) 0.0532(19) Uani 1 1 d . . . . .
O37 O -0.00712(15) 0.9844(2) 0.3200(2) 0.0305(11) Uani 1 1 d . . . . .
O38 O 0.18589(12) 0.3408(2) 0.3921(2) 0.0207(9) Uani 1 1 d . . . . .
H38A H 0.2064 0.3378 0.3856 0.025 Uiso 1 1 calc R U . . .
O39 O 0.11985(13) 0.2990(2) 0.3565(2) 0.0237(10) Uani 1 1 d . . . . .
H39A H 0.1004 0.2704 0.3285 0.028 Uiso 1 1 calc R U . . .
O40 O 0.16465(14) 0.3207(2) 0.4671(2) 0.0268(10) Uani 1 1 d . . . . .
H40A H 0.1725 0.3048 0.5070 0.032 Uiso 1 1 calc R U . . .
O41 O 0.13759(12) 0.4214(2) 0.39278(19) 0.0188(9) Uani 1 1 d . . . . .
O42 O 0.10180(16) 0.2618(3) 0.4462(3) 0.0381(13) Uani 1 1 d . . . . .
O43 O 0.23887(17) 0.3603(4) 0.5186(3) 0.0473(16) Uani 1 1 d . . . . .
O44 O 0.14410(17) 0.1795(3) 0.4241(3) 0.0436(15) Uani 1 1 d . . . . .
O45 O 0.21647(14) 0.2209(2) 0.4658(2) 0.0288(11) Uani 1 1 d . . . . .
O46 O 0.16474(13) 0.2140(2) 0.3360(2) 0.0300(11) Uani 1 1 d . . . . .
O47 O 0.10978(15) 0.2070(3) 0.2481(3) 0.0454(16) Uani 1 1 d . . . . .
O48 O 0.14429(13) 0.3049(2) 0.2690(2) 0.0268(10) Uani 1 1 d . . . . .
O49 O 0.16396(17) 0.2062(3) 0.2460(3) 0.0416(14) Uani 1 1 d . . . . .
O50 O 0.3902(3) 0.1402(3) 0.9662(2) 0.064(3) Uani 1 1 d . . . . .
O51 O 0.3358(3) 0.2013(5) 0.8877(5) 0.028(2) Uani 0.5 1 d . . P . .
O52 O 0.3675(3) 0.2183(5) 0.8909(5) 0.035(2) Uani 0.5 1 d . . P . .
O53 O 0.3889(3) 0.1793(4) 0.8846(4) 0.0226(19) Uani 0.5 1 d . . P . .
O54 O 0.3799(3) 0.1131(6) 0.8668(5) 0.033(2) Uani 0.5 1 d . . P . .
O55 O 0.3503(2) 0.0909(4) 0.8737(4) 0.0195(18) Uani 0.5 1 d . . P . .
O56 O 0.3366(3) 0.1245(5) 0.8951(5) 0.032(2) Uani 0.5 1 d . . P . .
O57 O 0.38111(19) 0.5519(3) 0.6660(3) 0.0484(17) Uani 1 1 d . . . . .
O58 O 0.4280(2) 0.6048(3) 0.7440(3) 0.057(2) Uani 1 1 d . . . . .
O59 O 0.3806(3) 0.5530(5) 0.7538(5) 0.094(4) Uani 1 1 d . U . . .
O60 O 0.42352(17) 0.4889(3) 0.7454(3) 0.0411(14) Uani 1 1 d . . . . .
O61 O 0.18024(15) 0.0037(3) 0.4361(2) 0.0351(12) Uani 1 1 d . . . . .
O62 O 0.22394(15) 0.0877(2) 0.4769(2) 0.0305(11) Uani 1 1 d . . . . .
O63 O 0.1774(2) 0.0842(3) 0.4988(3) 0.0521(17) Uani 1 1 d . . . . .
O64 O 0.22215(17) 0.0033(3) 0.5375(2) 0.0398(14) Uani 1 1 d . . . . .
O65 O 0.0978(2) 0.5997(3) 0.3055(3) 0.057(2) Uani 1 1 d . . . . .
O66 O 0.1268(3) 0.5571(5) 0.4013(5) 0.0269(8) Uani 0.5 1 d . . P . .
O67 O 0.0960(3) 0.5316(5) 0.3743(4) 0.0269(8) Uani 0.5 1 d . . P . .
O68 O 0.0651(3) 0.5711(5) 0.3627(5) 0.0269(8) Uani 0.5 1 d . . P . .
O69 O 0.0746(3) 0.6416(5) 0.3607(5) 0.0269(8) Uani 0.5 1 d . . P . .
O70 O 0.1026(3) 0.6658(5) 0.3825(4) 0.0269(8) Uani 0.5 1 d . . P . .
O71 O 0.1374(3) 0.6211(5) 0.4120(4) 0.0269(8) Uani 0.5 1 d . . P . .
O72 O 0.0679(3) -0.0193(5) 0.4741(4) 0.102(4) Uani 1 1 d . . . . .
O73 O 0.0789(6) -0.0670(10) 0.5824(6) 0.201(12) Uani 1 1 d . . . . .
O74 O -0.0127(6) 1.1006(5) -0.0029(6) 0.146(7) Uani 1 1 d . . . . .
O75 O 0.3583(3) 0.6024(5) 0.8664(5) 0.090(3) Uani 1 1 d . . . . .
O76 O 0.3540(4) 0.4707(4) 0.5776(4) 0.118(6) Uani 1 1 d . . . . .
O77 O 0.3056(4) 0.5537(13) 0.6700(11) 0.249(14) Uani 1 1 d . . . . .
O78 O -0.1292(2) 0.8224(5) 0.2933(4) 0.072(2) Uani 1 1 d . . . . .
O79 O -0.06598(17) 0.7714(3) 0.3746(3) 0.0411(14) Uani 1 1 d . . . . .
O80 O 0.1880(5) 0.8999(8) 0.5527(8) 0.047(4) Uiso 0.4 1 d . . P . .
O81 O 0.2850(5) 0.9273(8) 0.6302(11) 0.162(8) Uani 1 1 d . . . . .
O82 O 0.6573(4) 0.4129(8) 1.0840(6) 0.127(5) Uani 1 1 d . . . . .
O83 O -0.1522(3) 0.1641(4) 0.0802(4) 0.079(3) Uani 1 1 d . . . . .
O84 O -0.11404(19) 0.2629(4) 0.0675(3) 0.0542(18) Uani 1 1 d . . . . .
O85 O -0.1195(4) 0.1631(6) -0.0222(6) 0.109(4) Uani 1 1 d . . . . .
O86 O -0.0481(2) 0.0653(4) 0.1840(4) 0.063(2) Uani 1 1 d . . . . .
O87 O -0.0844(6) 0.0639(6) 0.0642(6) 0.160(8) Uani 1 1 d . . . . .
O88 O -0.0567(3) 0.2053(5) -0.0174(4) 0.079(3) Uani 1 1 d . . . . .
O89 O -0.04202(18) 0.2719(3) 0.1453(3) 0.0423(14) Uani 1 1 d . . . . .
O90 O -0.0065(2) 0.2578(3) 0.0852(3) 0.0521(17) Uani 1 1 d . . . . .
O91 O 0.26328(19) 0.4944(4) 0.7606(3) 0.057(2) Uani 1 1 d . . . . .
O92 O 0.2839(3) 0.5977(8) 0.8318(7) 0.130(6) Uani 1 1 d . . . . .
O93 O 0.2909(4) 0.4584(10) 0.5817(6) 0.141(6) Uani 1 1 d . . . . .
O94 O 0.1765(3) 0.9216(6) 0.7225(5) 0.121(6) Uani 1 1 d . . . . .
O95 O 0.1540(6) 0.9620(8) 0.6178(6) 0.166(9) Uani 1 1 d . . . . .
O96 O -0.0058(3) 0.8260(4) 0.7296(4) 0.066(2) Uani 1 1 d . . . . .
O98 O 0.5940(7) 0.3617(12) 1.0539(12) 0.197(9) Uiso 1 1 d . . . . .
O101 O 0.2405(6) 0.8388(11) 0.6459(11) 0.178(8) Uiso 1 1 d . . . . .
O102 O 0.0509(5) 0.9549(9) 0.6944(8) 0.138(5) Uiso 1 1 d . . . . .
O104 O 0.0979(6) 0.8629(10) 0.8260(10) 0.083(5) Uiso 0.5 1 d . . P . .
O103 O 0.0607(6) -0.1825(11) 0.6360(11) 0.180(8) Uiso 1 1 d . . . . .
N1 N -0.01509(14) 0.7257(3) 0.3042(2) 0.0183(10) Uani 1 1 d . . . . .
N2 N -0.03974(14) 0.6290(3) 0.2768(2) 0.0182(10) Uani 1 1 d . . . . .
N3 N 0.00605(15) 0.4072(3) 0.3115(2) 0.0207(11) Uani 1 1 d . . . . .
C1 C 0.0373(2) 0.3194(3) 0.3273(3) 0.0279(15) Uani 1 1 d . . . . .
H1 H 0.0440 0.2758 0.3265 0.034 Uiso 1 1 calc R U . . .
N5 N 0.03541(14) 0.7592(3) 0.4252(2) 0.0192(11) Uani 1 1 d . . . . .
N6 N 0.06296(15) 0.6981(3) 0.5029(2) 0.0201(11) Uani 1 1 d . . . . .
N7 N 0.10948(15) 0.4781(3) 0.5365(2) 0.0233(12) Uani 1 1 d . . . . .
N8 N 0.11087(16) 0.4011(3) 0.4804(3) 0.0242(12) Uani 1 1 d . . . . .
N9 N 0.11546(16) 0.8097(3) 0.4642(3) 0.0252(12) Uani 1 1 d . . . . .
N10 N 0.14568(15) 0.7523(3) 0.5439(2) 0.0240(12) Uani 1 1 d . . . . .
N11 N 0.19862(16) 0.5371(3) 0.5823(2) 0.0237(12) Uani 1 1 d . . . . .
N12 N 0.19297(16) 0.4558(3) 0.5240(3) 0.0241(12) Uani 1 1 d . . . . .
N13 N 0.13642(16) 0.8247(3) 0.3729(3) 0.0239(12) Uani 1 1 d . . . . .
N14 N 0.17804(15) 0.7766(3) 0.3617(2) 0.0220(11) Uani 1 1 d . . . . .
N15 N 0.22591(15) 0.5576(3) 0.3990(2) 0.0208(11) Uani 1 1 d . . . . .
N16 N 0.21416(15) 0.4712(3) 0.4349(2) 0.0209(11) Uani 1 1 d . . . . .
N17 N 0.07903(17) 0.7909(3) 0.2344(3) 0.0252(12) Uani 1 1 d . . . . .
N18 N 0.11570(15) 0.7424(3) 0.2116(2) 0.0195(11) Uani 1 1 d . . . . .
N19 N 0.16844(14) 0.5271(2) 0.2575(2) 0.0177(10) Uani 1 1 d . . . . .
N20 N 0.15897(14) 0.4410(3) 0.2963(2) 0.0182(10) Uani 1 1 d . . . . .
N21 N 0.01003(15) 0.7380(3) 0.2087(2) 0.0205(11) Uani 1 1 d . . . . .
N22 N -0.01361(15) 0.6422(3) 0.1771(2) 0.0192(11) Uani 1 1 d . . . . .
N23 N 0.03323(14) 0.4241(2) 0.2107(2) 0.0178(10) Uani 1 1 d . . . . .
N24 N 0.08780(15) 0.3890(2) 0.2605(2) 0.0193(11) Uani 1 1 d . . . . .
N25 N 0.24141(16) 0.0814(3) 0.8046(2) 0.0226(11) Uani 1 1 d . . . . .
N26 N 0.23701(16) 0.1498(3) 0.7379(3) 0.0256(12) Uani 1 1 d . . . . .
N27 N 0.31652(17) 0.3092(3) 0.7308(2) 0.0254(12) Uani 1 1 d . . . . .
N28 N 0.36335(18) 0.3594(3) 0.7998(3) 0.0270(13) Uani 1 1 d . . . . .
N29 N 0.28187(16) -0.0088(3) 0.7532(3) 0.0249(12) Uani 1 1 d . . . . .
N30 N 0.28651(16) 0.0609(3) 0.6952(2) 0.0230(11) Uani 1 1 d . . . . .
N31 N 0.37917(15) 0.2112(3) 0.7225(2) 0.0210(11) Uani 1 1 d . . . . .
N32 N 0.42300(15) 0.2586(3) 0.7989(2) 0.0215(11) Uani 1 1 d . . . . .
N33 N 0.34329(16) -0.0872(3) 0.8285(3) 0.0234(12) Uani 1 1 d . . . . .
N34 N 0.39951(15) -0.0815(3) 0.8562(2) 0.0204(11) Uani 1 1 d . . . . .
N35 N 0.48467(14) 0.0950(2) 0.9217(2) 0.0174(10) Uani 1 1 d . . . . .
N36 N 0.47738(15) 0.2013(3) 0.9079(2) 0.0202(11) Uani 1 1 d . . . . .
N37 N 0.37825(15) -0.0764(3) 0.9735(2) 0.0196(11) Uani 1 1 d . . . . .
N38 N 0.43471(15) -0.0576(3) 1.0082(2) 0.0185(10) Uani 1 1 d . . . . .
N39 N 0.50100(16) 0.1445(3) 1.0586(2) 0.0210(11) Uani 1 1 d . . . . .
N40 N 0.48581(16) 0.2468(3) 1.0357(2) 0.0220(11) Uani 1 1 d . . . . .
N41 N 0.34094(15) -0.0003(3) 1.0209(2) 0.0205(11) Uani 1 1 d . . . . .
N42 N 0.34962(14) 0.0884(3) 1.0725(2) 0.0184(10) Uani 1 1 d . . . . .
N43 N 0.39889(15) 0.3009(2) 1.0726(2) 0.0191(11) Uani 1 1 d . . . . .
N44 N 0.42981(16) 0.3335(3) 1.0330(2) 0.0221(11) Uani 1 1 d . . . . .
N45 N 0.27016(14) 0.0906(3) 0.9314(2) 0.0200(11) Uani 1 1 d . . . . .
N46 N 0.27913(15) 0.1873(3) 0.9712(2) 0.0203(11) Uani 1 1 d . . . . .
N47 N 0.33742(16) 0.3820(3) 0.9545(3) 0.0230(11) Uani 1 1 d . . . . .
N48 N 0.36846(17) 0.3998(3) 0.9118(2) 0.0246(12) Uani 1 1 d . . . . .
N4 N 0.05996(16) 0.3685(3) 0.3584(3) 0.0222(11) Uani 1 1 d . . . . .
C2 C 0.04085(19) 0.4209(3) 0.3486(3) 0.0222(13) Uani 1 1 d . . . . .
H2 H 0.0498 0.4624 0.3648 0.027 Uiso 1 1 calc R U . . .
C3 C 0.0043(2) 0.3416(3) 0.2983(3) 0.0258(14) Uani 1 1 d . . . . .
H3 H -0.0162 0.3173 0.2737 0.031 Uiso 1 1 calc R U . . .
C4 C -0.02272(18) 0.4512(3) 0.2923(3) 0.0187(12) Uani 1 1 d . . . . .
C5 C -0.05663(19) 0.4271(3) 0.2696(3) 0.0217(13) Uani 1 1 d . . . . .
H5 H -0.0607 0.3816 0.2678 0.026 Uiso 1 1 calc R U . . .
C6 C -0.08396(19) 0.4694(3) 0.2501(3) 0.0249(14) Uani 1 1 d . . . . .
H6 H -0.1071 0.4527 0.2342 0.030 Uiso 1 1 calc R U . . .
C7 C -0.07916(17) 0.5366(3) 0.2525(3) 0.0198(12) Uani 1 1 d . . . . .
H7 H -0.0986 0.5653 0.2388 0.024 Uiso 1 1 calc R U . . .
C8 C -0.04518(18) 0.5603(3) 0.2757(3) 0.0180(12) Uani 1 1 d . . . . .
C9 C -0.01660(16) 0.5181(3) 0.2951(3) 0.0157(11) Uani 1 1 d . . . . .
H9 H 0.0065 0.5346 0.3098 0.019 Uiso 1 1 calc R U . . .
C10 C -0.01017(18) 0.6624(3) 0.3134(3) 0.0194(12) Uani 1 1 d . . . . .
H10 H 0.0111 0.6429 0.3417 0.023 Uiso 1 1 calc R U . . .
C11 C -0.04936(18) 0.7332(3) 0.2603(3) 0.0236(14) Uani 1 1 d . . . . .
H11 H -0.0605 0.7736 0.2447 0.028 Uiso 1 1 calc R U . . .
C12 C -0.06471(18) 0.6741(3) 0.2429(3) 0.0225(13) Uani 1 1 d . . . . .
H12 H -0.0880 0.6656 0.2131 0.027 Uiso 1 1 calc R U . . .
C13 C 0.10931(18) 0.4639(3) 0.4860(3) 0.0228(13) Uani 1 1 d . . . . .
H13 H 0.1082 0.4953 0.4592 0.027 Uiso 1 1 calc R U . . .
C14 C 0.11250(18) 0.3728(3) 0.5276(3) 0.0256(14) Uani 1 1 d . . . . .
H14 H 0.1141 0.3274 0.5347 0.031 Uiso 1 1 calc R U . . .
C15 C 0.11154(19) 0.4194(4) 0.5631(3) 0.0271(14) Uani 1 1 d . . . . .
H15 H 0.1122 0.4128 0.5986 0.032 Uiso 1 1 calc R U . . .
C16 C 0.10744(17) 0.5403(3) 0.5572(3) 0.0215(13) Uani 1 1 d . . . . .
C17 C 0.12414(19) 0.5512(4) 0.6169(3) 0.0273(15) Uani 1 1 d . . . . .
H17 H 0.1378 0.5178 0.6429 0.033 Uiso 1 1 calc R U . . .
C18 C 0.12073(19) 0.6096(4) 0.6377(3) 0.0272(15) Uani 1 1 d . . . . .
H18 H 0.1322 0.6164 0.6781 0.033 Uiso 1 1 calc R U . . .
C19 C 0.10068(19) 0.6596(4) 0.6005(3) 0.0260(14) Uani 1 1 d . . . . .
H19 H 0.0981 0.7001 0.6149 0.031 Uiso 1 1 calc R U . . .
C20 C 0.08442(18) 0.6479(3) 0.5409(3) 0.0221(13) Uani 1 1 d . . . . .
C21 C 0.08802(17) 0.5893(3) 0.5191(3) 0.0214(13) Uani 1 1 d . . . . .
H21 H 0.0774 0.5829 0.4788 0.026 Uiso 1 1 calc R U . . .
C22 C 0.04236(19) 0.7400(3) 0.5123(3) 0.0257(14) Uani 1 1 d . . . . .
H22 H 0.0402 0.7424 0.5458 0.031 Uiso 1 1 calc R U . . .
C23 C 0.0255(2) 0.7775(4) 0.4645(3) 0.0271(15) Uani 1 1 d . . . . .
H23 H 0.0094 0.8113 0.4589 0.033 Uiso 1 1 calc R U . . .
C24 C 0.05829(16) 0.7116(3) 0.4496(3) 0.0171(12) Uani 1 1 d . . . . .
H24 H 0.0698 0.6898 0.4325 0.020 Uiso 1 1 calc R U . . .
C25 C 0.1110(2) 0.8361(4) 0.5069(3) 0.0284(15) Uani 1 1 d . . . . .
H25 H 0.0970 0.8733 0.5025 0.034 Uiso 1 1 calc R U . . .
C26 C 0.1293(2) 0.8015(3) 0.5568(3) 0.0296(15) Uani 1 1 d . . . . .
H26 H 0.1305 0.8095 0.5926 0.035 Uiso 1 1 calc R U . . .
C27 C 0.13681(19) 0.7593(4) 0.4880(3) 0.0268(14) Uani 1 1 d . . . . .
H27 H 0.1448 0.7319 0.4684 0.032 Uiso 1 1 calc R U . . .
C28 C 0.16913(18) 0.7061(3) 0.5831(3) 0.0252(14) Uani 1 1 d . . . . .
C29 C 0.1873(2) 0.7197(4) 0.6421(3) 0.0380(19) Uani 1 1 d . . . . .
H29 H 0.1843 0.7602 0.6561 0.046 Uiso 1 1 calc R U . . .
C30 C 0.2098(2) 0.6731(4) 0.6799(4) 0.044(2) Uani 1 1 d . . . . .
H30 H 0.2223 0.6821 0.7200 0.053 Uiso 1 1 calc R U . . .
C31 C 0.2146(2) 0.6136(4) 0.6604(3) 0.0339(17) Uani 1 1 d . . . . .
H31 H 0.2307 0.5827 0.6865 0.041 Uiso 1 1 calc R U . . .
C32 C 0.19508(18) 0.6004(4) 0.6015(3) 0.0249(14) Uani 1 1 d . . . . .
C33 C 0.17271(18) 0.6446(3) 0.5630(3) 0.0243(14) Uani 1 1 d . . . . .
H33 H 0.1596 0.6343 0.5232 0.029 Uiso 1 1 d R U . . .
C34 C 0.18615(19) 0.5180(3) 0.5261(3) 0.0241(14) Uani 1 1 d . . . . .
H34 H 0.1743 0.5455 0.4935 0.029 Uiso 1 1 calc R U . . .
C35 C 0.2099(2) 0.4346(4) 0.5802(3) 0.0322(16) Uani 1 1 d . . . . .
H35 H 0.2180 0.3915 0.5921 0.039 Uiso 1 1 calc R U . . .
C36 C 0.2134(2) 0.4831(4) 0.6158(3) 0.0323(17) Uani 1 1 d . . . . .
H36 H 0.2241 0.4807 0.6565 0.039 Uiso 1 1 calc R U . . .
C37 C 0.20293(17) 0.5293(3) 0.4136(3) 0.0200(12) Uani 1 1 d . . . . .
H37 H 0.1821 0.5490 0.4090 0.024 Uiso 1 1 calc R U . . .
C38 C 0.24493(18) 0.4610(3) 0.4341(3) 0.0226(13) Uani 1 1 d . . . . .
H38 H 0.2589 0.4228 0.4472 0.027 Uiso 1 1 calc R U . . .
C39 C 0.25219(18) 0.5133(3) 0.4120(3) 0.0243(14) Uani 1 1 d . . . . .
H39 H 0.2717 0.5186 0.4064 0.029 Uiso 1 1 calc R U . . .
C40 C 0.22243(18) 0.6202(3) 0.3745(3) 0.0208(13) Uani 1 1 d . . . . .
C41 C 0.20244(17) 0.6678(3) 0.3816(3) 0.0202(13) Uani 1 1 d . . . . .
H41 H 0.1916 0.6590 0.4038 0.024 Uiso 1 1 calc R U . . .
C42 C 0.19855(17) 0.7285(3) 0.3558(3) 0.0206(13) Uani 1 1 d . . . . .
C43 C 0.21537(19) 0.7417(3) 0.3248(3) 0.0252(14) Uani 1 1 d . . . . .
H43 H 0.2129 0.7832 0.3076 0.030 Uiso 1 1 calc R U . . .
C44 C 0.2358(2) 0.6942(4) 0.3190(3) 0.0263(14) Uani 1 1 d . . . . .
H44 H 0.2478 0.7036 0.2986 0.032 Uiso 1 1 d R U . . .
C45 C 0.23911(19) 0.6333(3) 0.3429(3) 0.0245(14) Uani 1 1 d . . . . .
H45 H 0.2526 0.6007 0.3379 0.029 Uiso 1 1 d R U . . .
C46 C 0.15069(18) 0.7681(3) 0.3719(3) 0.0200(12) Uani 1 1 d . . . . .
H46 H 0.1430 0.7271 0.3776 0.024 Uiso 1 1 calc R U . . .
C47 C 0.1558(2) 0.8711(3) 0.3624(3) 0.0280(15) Uani 1 1 d . . . . .
H47 H 0.1515 0.9166 0.3598 0.034 Uiso 1 1 calc R U . . .
C48 C 0.1814(2) 0.8428(3) 0.3566(3) 0.0269(14) Uani 1 1 d . . . . .
H48 H 0.1984 0.8639 0.3502 0.032 Uiso 1 1 calc R U . . .
C49 C 0.14756(18) 0.4994(3) 0.2764(3) 0.0198(12) Uani 1 1 d . . . . .
H49 H 0.1278 0.5196 0.2752 0.024 Uiso 1 1 calc R U . . .
C50 C 0.18783(18) 0.4305(3) 0.2905(3) 0.0232(13) Uani 1 1 d . . . . .
H50 H 0.2016 0.3920 0.3019 0.028 Uiso 1 1 calc R U . . .
C51 C 0.19381(18) 0.4822(3) 0.2666(3) 0.0238(13) Uani 1 1 d . . . . .
H51 H 0.2120 0.4870 0.2577 0.029 Uiso 1 1 calc R U . . .
C52 C 0.16331(18) 0.5888(3) 0.2302(3) 0.0194(12) Uani 1 1 d . . . . .
C53 C 0.18099(19) 0.6018(3) 0.1999(3) 0.0229(13) Uani 1 1 d . . . . .
H53 H 0.1964 0.5709 0.1982 0.028 Uiso 1 1 calc R U . . .
C54 C 0.17513(19) 0.6615(3) 0.1725(3) 0.0239(14) Uani 1 1 d . . . . .
H54 H 0.1866 0.6709 0.1513 0.029 Uiso 1 1 d R U . . .
C55 C 0.15306(19) 0.7078(3) 0.1746(3) 0.0236(13) Uani 1 1 d . . . . .
H55 H 0.1491 0.7479 0.1548 0.028 Uiso 1 1 calc R U . . .
C56 C 0.13647(17) 0.6942(3) 0.2068(3) 0.0188(12) Uani 1 1 d . . . . .
C57 C 0.14161(17) 0.6345(3) 0.2345(3) 0.0182(12) Uani 1 1 d . . . . .
H57 H 0.1303 0.6253 0.2560 0.022 Uiso 1 1 calc R U . . .
C58 C 0.09452(18) 0.7362(3) 0.2361(3) 0.0202(13) Uani 1 1 d . . . . .
H58 H 0.0917 0.6970 0.2521 0.024 Uiso 1 1 calc R U . . .
C59 C 0.0901(2) 0.8358(4) 0.2077(4) 0.0326(16) Uani 1 1 d . . . . .
H59 H 0.0830 0.8800 0.2005 0.039 Uiso 1 1 d R U . . .
C60 C 0.1120(2) 0.8063(3) 0.1938(4) 0.0350(18) Uani 1 1 d . . . . .
H60 H 0.1231 0.8259 0.1749 0.042 Uiso 1 1 calc R U . . .
C61 C 0.06631(18) 0.4368(3) 0.2547(3) 0.0209(13) Uani 1 1 d . . . . .
H61 H 0.0729 0.4748 0.2780 0.025 Uiso 1 1 calc R U . . .
C62 C 0.06793(19) 0.3437(3) 0.2190(3) 0.0238(13) Uani 1 1 d . . . . .
H62 H 0.0765 0.3040 0.2128 0.029 Uiso 1 1 calc R U . . .
C63 C 0.0341(2) 0.3645(3) 0.1881(3) 0.0240(14) Uani 1 1 d . . . . .
H63 H 0.0150 0.3424 0.1573 0.029 Uiso 1 1 calc R U . . .
C64 C 0.00974(16) 0.5324(3) 0.1950(2) 0.0160(11) Uani 1 1 d . . . . .
H64 H 0.0329 0.5494 0.2130 0.019 Uiso 1 1 calc R U . . .
C65 C 0.00367(17) 0.4664(3) 0.1895(3) 0.0187(12) Uani 1 1 d . . . . .
C66 C -0.02970(17) 0.4402(3) 0.1631(3) 0.0195(12) Uani 1 1 d . . . . .
H66 H -0.0330 0.3944 0.1599 0.023 Uiso 1 1 calc R U . . .
C67 C -0.05845(18) 0.4823(3) 0.1413(3) 0.0216(13) Uani 1 1 d . . . . .
H67 H -0.0816 0.4651 0.1234 0.026 Uiso 1 1 d R U . . .
C68 C -0.05352(17) 0.5494(3) 0.1460(3) 0.0199(12) Uani 1 1 d . . . . .
H68 H -0.0730 0.5781 0.1308 0.024 Uiso 1 1 d R U . . .
C69 C -0.01942(17) 0.5732(3) 0.1732(3) 0.0175(12) Uani 1 1 d . . . . .
C70 C 0.01339(19) 0.6748(3) 0.2198(3) 0.0211(13) Uani 1 1 d . . . . .
H70 H 0.0321 0.6554 0.2531 0.025 Uiso 1 1 calc R U . . .
C71 C -0.0206(2) 0.7452(3) 0.1566(3) 0.0258(14) Uani 1 1 d . . . . .
H71 H -0.0297 0.7854 0.1376 0.031 Uiso 1 1 d R U . . .
C72 C -0.03541(18) 0.6862(3) 0.1366(3) 0.0210(13) Uani 1 1 d . . . . .
H72 H -0.0565 0.6772 0.1019 0.025 Uiso 1 1 calc R U . . .
C73 C 0.25878(18) 0.1210(3) 0.7894(3) 0.0216(13) Uani 1 1 d . . . . .
H73 H 0.2833 0.1286 0.8115 0.026 Uiso 1 1 calc R U . . .
C74 C 0.2035(2) 0.1262(4) 0.7203(3) 0.0282(15) Uani 1 1 d . . . . .
H74 H 0.1824 0.1373 0.6861 0.034 Uiso 1 1 calc R U . . .
C75 C 0.20687(18) 0.0841(3) 0.7617(3) 0.0236(13) Uani 1 1 d . . . . .
H75 H 0.1882 0.0602 0.7612 0.028 Uiso 1 1 calc R U . . .
C76 C 0.2239(2) 0.1995(4) 0.6471(3) 0.0287(15) Uani 1 1 d . . . . .
H76 H 0.2030 0.1745 0.6279 0.034 Uiso 1 1 calc R U . . .
C77 C 0.2458(2) 0.1935(3) 0.7063(3) 0.0264(15) Uani 1 1 d . . . . .
C78 C 0.27665(19) 0.2298(3) 0.7345(3) 0.0244(14) Uani 1 1 d . . . . .
H78 H 0.2917 0.2257 0.7749 0.029 Uiso 1 1 calc R U . . .
C79 C 0.2853(2) 0.2724(3) 0.7028(3) 0.0257(14) Uani 1 1 d . . . . .
C80 C 0.2630(2) 0.2791(4) 0.6438(3) 0.0310(16) Uani 1 1 d . . . . .
H80 H 0.2686 0.3089 0.6225 0.037 Uiso 1 1 calc R U . . .
C81 C 0.2326(2) 0.2421(4) 0.6160(3) 0.0350(17) Uani 1 1 d . . . . .
H81 H 0.2176 0.2460 0.5756 0.042 Uiso 1 1 calc R U . . .
C82 C 0.3377(2) 0.3186(3) 0.7886(3) 0.0273(15) Uani 1 1 d . . . . .
H82 H 0.3344 0.2982 0.8172 0.033 Uiso 1 1 calc R U . . .
C83 C 0.3311(2) 0.3469(4) 0.7046(3) 0.0379(18) Uani 1 1 d . . . . .
H83 H 0.3226 0.3504 0.6645 0.045 Uiso 1 1 calc R U . . .
C84 C 0.3594(2) 0.3773(4) 0.7468(3) 0.0347(17) Uani 1 1 d . . . . .
H84 H 0.3743 0.4062 0.7413 0.042 Uiso 1 1 calc R U . . .
C85 C 0.30326(19) 0.0319(3) 0.7470(3) 0.0242(13) Uani 1 1 d . . . . .
H85 H 0.3271 0.0393 0.7752 0.029 Uiso 1 1 d R U . . .
C86 C 0.2525(2) 0.0382(5) 0.6671(3) 0.0364(18) Uani 1 1 d . . . . .
H86 H 0.2345 0.0498 0.6296 0.044 Uiso 1 1 calc R U . . .
C87 C 0.2500(2) -0.0040(4) 0.7035(3) 0.0327(16) Uani 1 1 d . . . . .
H87 H 0.2293 -0.0268 0.6958 0.039 Uiso 1 1 calc R U . . .
C88 C 0.33306(17) 0.1366(3) 0.7093(3) 0.0219(13) Uani 1 1 d . . . . .
H88 H 0.3450 0.1283 0.7495 0.026 Uiso 1 1 calc R U . . .
C89 C 0.30161(19) 0.1055(3) 0.6727(3) 0.0228(13) Uani 1 1 d . . . . .
C90 C 0.2841(2) 0.1171(4) 0.6137(3) 0.0276(15) Uani 1 1 d . . . . .
H90 H 0.2628 0.0950 0.5889 0.033 Uiso 1 1 calc R U . . .
C91 C 0.29820(19) 0.1614(4) 0.5917(3) 0.0277(15) Uani 1 1 d . . . . .
H91 H 0.2866 0.1695 0.5515 0.033 Uiso 1 1 calc R U . . .
C92 C 0.34666(18) 0.1796(3) 0.6862(3) 0.0225(13) Uani 1 1 d . . . . .
C93 C 0.3290(2) 0.1939(4) 0.6280(3) 0.0264(14) Uani 1 1 d . . . . .
H93 H 0.3380 0.2256 0.6131 0.032 Uiso 1 1 calc R U . . .
C94 C 0.39372(19) 0.2241(3) 0.7801(3) 0.0214(13) Uani 1 1 d . . . . .
H94 H 0.3842 0.2103 0.8033 0.026 Uiso 1 1 calc R U . . .
C95 C 0.4015(2) 0.2384(4) 0.7056(3) 0.0279(15) Uani 1 1 d . . . . .
H95 H 0.3987 0.2369 0.6682 0.034 Uiso 1 1 calc R U . . .
C96 C 0.4275(2) 0.2668(4) 0.7519(3) 0.0262(14) Uani 1 1 d . . . . .
H96 H 0.4464 0.2896 0.7525 0.031 Uiso 1 1 calc R U . . .
C97 C 0.3535(2) -0.1436(4) 0.8114(4) 0.0311(16) Uani 1 1 d . . . . .
H97 H 0.3384 -0.1789 0.7910 0.037 Uiso 1 1 calc R U . . .
C98 C 0.37185(17) -0.0515(3) 0.8545(3) 0.0184(12) Uani 1 1 d . . . . .
H98 H 0.3728 -0.0097 0.8702 0.022 Uiso 1 1 calc R U . . .
C99 C 0.3875(2) -0.1403(4) 0.8280(4) 0.0301(16) Uani 1 1 d . . . . .
H99 H 0.4009 -0.1720 0.8217 0.036 Uiso 1 1 calc R U . . .
C100 C 0.43487(18) -0.0598(3) 0.8840(3) 0.0196(12) Uani 1 1 d . . . . .
C101 C 0.44184(17) 0.0070(3) 0.8908(3) 0.0174(12) Uani 1 1 d . . . . .
H101 H 0.4233 0.0376 0.8780 0.021 Uiso 1 1 calc R U . . .
C102 C 0.47681(17) 0.0274(3) 0.9169(3) 0.0159(11) Uani 1 1 d . . . . .
C103 C 0.50384(18) -0.0174(3) 0.9371(3) 0.0209(13) Uani 1 1 d . . . . .
H103 H 0.5275 -0.0032 0.9546 0.025 Uiso 1 1 calc R U . . .
C104 C 0.49605(19) -0.0834(3) 0.9315(3) 0.0218(13) Uani 1 1 d . . . . .
H104 H 0.5147 -0.1140 0.9464 0.026 Uiso 1 1 calc R U . . .
C105 C 0.46187(18) -0.1054(3) 0.9048(3) 0.0190(12) Uani 1 1 d . . . . .
H105 H 0.4569 -0.1506 0.9007 0.023 Uiso 1 1 calc R U . . .
C106 C 0.46129(17) 0.1452(3) 0.8980(3) 0.0169(12) Uani 1 1 d . . . . .
H106 H 0.4365 0.1400 0.8771 0.020 Uiso 1 1 calc R U . . .
C107 C 0.51793(17) 0.1222(3) 0.9482(3) 0.0218(13) Uani 1 1 d . . . . .
H107 H 0.5398 0.1002 0.9688 0.026 Uiso 1 1 calc R U . . .
C108 C 0.51262(18) 0.1877(3) 0.9382(3) 0.0233(13) Uani 1 1 d . . . . .
H108 H 0.5308 0.2191 0.9506 0.028 Uiso 1 1 calc R U . . .
C109 C 0.40266(17) -0.0317(3) 0.9937(3) 0.0195(12) Uani 1 1 d . . . . .
H109 H 0.3987 0.0128 0.9978 0.023 Uiso 1 1 calc R U . . .
C110 C 0.42955(18) -0.1239(3) 0.9973(3) 0.0230(13) Uani 1 1 d . . . . .
H110 H 0.4469 -0.1554 1.0035 0.028 Uiso 1 1 calc R U . . .
C111 C 0.39472(19) -0.1345(3) 0.9760(3) 0.0232(13) Uani 1 1 d . . . . .
H111 H 0.3834 -0.1756 0.9647 0.028 Uiso 1 1 calc R U . . .
C112 C 0.46718(16) -0.0246(3) 1.0334(3) 0.0158(11) Uani 1 1 d . . . . .
C113 C 0.46793(17) 0.0437(3) 1.0333(2) 0.0167(12) Uani 1 1 d . . . . .
H113 H 0.4467 0.0679 1.0167 0.020 Uiso 1 1 calc R U . . .
C114 C 0.49990(18) 0.0751(3) 1.0578(3) 0.0195(12) Uani 1 1 d . . . . .
C115 C 0.53166(17) 0.0404(3) 1.0831(3) 0.0210(12) Uani 1 1 d . . . . .
H115 H 0.5535 0.0624 1.0997 0.025 Uiso 1 1 calc R U . . .
C116 C 0.53025(18) -0.0276(3) 1.0833(3) 0.0238(13) Uani 1 1 d . . . . .
H116 H 0.5514 -0.0519 1.1004 0.029 Uiso 1 1 calc R U . . .
C117 C 0.49832(18) -0.0598(3) 1.0588(3) 0.0216(13) Uani 1 1 d . . . . .
H117 H 0.4977 -0.1060 1.0593 0.026 Uiso 1 1 calc R U . . .
C118 C 0.47480(18) 0.1858(3) 1.0240(3) 0.0189(12) Uani 1 1 d . . . . .
H118 H 0.4519 0.1729 0.9955 0.023 Uiso 1 1 calc R U . . .
C119 C 0.52032(19) 0.2445(3) 1.0796(3) 0.0258(14) Uani 1 1 d . . . . .
H119 H 0.5350 0.2812 1.0968 0.031 Uiso 1 1 calc R U . . .
C120 C 0.52988(19) 0.1830(4) 1.0942(3) 0.0280(15) Uani 1 1 d . . . . .
H120 H 0.5522 0.1681 1.1234 0.034 Uiso 1 1 calc R U . . .
C121 C 0.34765(17) 0.0626(3) 1.0241(3) 0.0194(12) Uani 1 1 d . . . . .
H121 H 0.3507 0.0865 0.9966 0.023 Uiso 1 1 calc R U . . .
C122 C 0.33860(19) -0.0156(3) 1.0689(3) 0.0247(14) Uani 1 1 d . . . . .
H122 H 0.3342 -0.0578 1.0781 0.030 Uiso 1 1 calc R U . . .
C123 C 0.34342(19) 0.0382(3) 1.1009(3) 0.0245(14) Uani 1 1 d . . . . .
H123 H 0.3427 0.0411 1.1356 0.029 Uiso 1 1 calc R U . . .
C124 C 0.35567(17) 0.1545(3) 1.0903(3) 0.0199(13) Uani 1 1 d . . . . .
C125 C 0.37330(17) 0.1950(3) 1.0710(3) 0.0184(12) Uani 1 1 d . . . . .
H125 H 0.3803 0.1791 1.0450 0.022 Uiso 1 1 calc R U . . .
C126 C 0.38034(16) 0.2592(3) 1.0907(3) 0.0182(12) Uani 1 1 d . . . . .
C127 C 0.37002(19) 0.2827(3) 1.1288(3) 0.0222(13) Uani 1 1 d . . . . .
H127 H 0.3752 0.3261 1.1426 0.027 Uiso 1 1 calc R U . . .
C128 C 0.35209(19) 0.2416(4) 1.1463(3) 0.0260(14) Uani 1 1 d . . . . .
H128 H 0.3446 0.2576 1.1716 0.031 Uiso 1 1 calc R U . . .
C129 C 0.34492(18) 0.1777(3) 1.1277(3) 0.0227(13) Uani 1 1 d . . . . .
H129 H 0.3328 0.1502 1.1403 0.027 Uiso 1 1 calc R U . . .
C130 C 0.41173(18) 0.2857(3) 1.0365(3) 0.0210(13) Uani 1 1 d . . . . .
H130 H 0.4078 0.2456 1.0168 0.025 Uiso 1 1 calc R U . . .
C131 C 0.41020(19) 0.3634(3) 1.0924(3) 0.0238(13) Uani 1 1 d . . . . .
H131 H 0.4057 0.3879 1.1180 0.029 Uiso 1 1 calc R U . . .
C132 C 0.4290(2) 0.3823(3) 1.0676(3) 0.0251(14) Uani 1 1 d . . . . .
H132 H 0.4401 0.4234 1.0733 0.030 Uiso 1 1 calc R U . . .
C133 C 0.28012(18) 0.1503(3) 0.9299(3) 0.0199(12) Uani 1 1 d . . . . .
H133 H 0.2871 0.1657 0.9037 0.024 Uiso 1 1 calc R U . . .
C134 C 0.26814(19) 0.1474(3) 1.0002(3) 0.0253(14) Uani 1 1 d . . . . .
H134 H 0.2651 0.1591 1.0316 0.030 Uiso 1 1 calc R U . . .
C135 C 0.26251(18) 0.0882(3) 0.9752(3) 0.0213(13) Uani 1 1 d . . . . .
H135 H 0.2546 0.0509 0.9862 0.026 Uiso 1 1 calc R U . . .
C136 C 0.30874(18) 0.2842(3) 0.9632(3) 0.0207(13) Uani 1 1 d . . . . .
H136 H 0.3168 0.2602 0.9418 0.025 Uiso 1 1 calc R U . . .
C137 C 0.28820(17) 0.2550(3) 0.9827(3) 0.0184(12) Uani 1 1 d . . . . .
C138 C 0.27644(19) 0.2891(3) 1.0144(3) 0.0252(14) Uani 1 1 d . . . . .
H138 H 0.2619 0.2686 1.0265 0.030 Uiso 1 1 calc R U . . .
C139 C 0.2862(2) 0.3531(4) 1.0279(3) 0.0316(16) Uani 1 1 d . . . . .
H139 H 0.2786 0.3764 1.0503 0.038 Uiso 1 1 calc R U . . .
C140 C 0.3071(2) 0.3846(3) 1.0096(3) 0.0269(15) Uani 1 1 d . . . . .
H140 H 0.3141 0.4285 1.0198 0.032 Uiso 1 1 calc R U . . .
C141 C 0.31735(18) 0.3498(3) 0.9759(3) 0.0216(13) Uani 1 1 d . . . . .
C142 C 0.3523(2) 0.3558(3) 0.9256(3) 0.0242(14) Uani 1 1 d . . . . .
H142 H 0.3511 0.3110 0.9164 0.029 Uiso 1 1 calc R U . . .
C143 C 0.3447(2) 0.4477(3) 0.9588(4) 0.0305(16) Uani 1 1 d . . . . .
H143 H 0.3376 0.4795 0.9766 0.037 Uiso 1 1 calc R U . . .
C144 C 0.36383(19) 0.4577(3) 0.9328(3) 0.0265(14) Uani 1 1 d . . . . .
H144 H 0.3727 0.4985 0.9294 0.032 Uiso 1 1 calc R U . . .
C145 C 0.2910(3) 0.4506(7) 0.7740(5) 0.065(3) Uani 1 1 d . . . . .
H1A H 0.2711 -0.0637 0.9661 0.078 Uiso 1 1 d R U . . .
H14A H 0.4102 0.2604 0.9096 0.078 Uiso 1 1 d R U . . .
H2A H 0.3172 -0.1716 0.8912 0.078 Uiso 1 1 d R U . . .
H41A H 0.1292 0.4612 0.3909 0.078 Uiso 1 1 d R U . . .
H17A H 0.4392 0.4035 0.8234 0.078 Uiso 1 1 d R U . . .
H31A H 0.0657 0.7332 0.3394 0.078 Uiso 1 1 d R U . . .
H28A H 0.0501 0.9131 0.4087 0.078 Uiso 1 1 d R U . . .
H16A H 0.5164 0.3258 0.9764 0.078 Uiso 1 1 d R U . . .
H3A H 0.2306 -0.0585 0.7788 0.078 Uiso 1 1 d R U . . .
O99 O 0.2323(4) 0.8852(7) 0.5721(6) 0.069(4) Uani 0.6 1 d . . P . .
O97 O 0.0369(9) 0.8269(16) 0.6798(15) 0.246(13) Uiso 1 1 d . . . . .
O105 O 0.1233(7) 0.9329(12) 0.8468(12) 0.101(7) Uiso 0.5 1 d . . P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 O30 2.018(5) . ?
Ni1 O29 2.032(5) . ?
Ni1 O28 2.034(5) . ?
Ni1 O37 2.063(6) . ?
Ni1 O36 2.087(6) . ?
Ni1 O35 2.133(6) . ?
Ni2 N21 2.054(5) . ?
Ni2 O31 2.057(4) . ?
Ni2 N17 2.059(6) . ?
Ni2 O30 2.065(5) . ?
Ni2 O29 2.068(5) . ?
Ni2 O32 2.128(5) . ?
Ni3 O28 2.042(5) . ?
Ni3 N13 2.056(6) . ?
Ni3 O31 2.066(4) . ?
Ni3 O30 2.075(5) . ?
Ni3 N9 2.085(6) . ?
Ni3 O34 2.208(5) . ?
Ni4 O29 2.055(5) . ?
Ni4 O31 2.066(5) . ?
Ni4 N5 2.067(5) . ?
Ni4 O28 2.072(5) . ?
Ni4 N1 2.097(6) . ?
Ni4 O33 2.140(5) . ?
Ni5 O39 2.048(5) . ?
Ni5 O41 2.073(5) . ?
Ni5 N8 2.075(6) . ?
Ni5 N4 2.082(6) . ?
Ni5 O40 2.083(5) . ?
Ni5 O42 2.168(5) . ?
Ni6 N24 2.050(6) . ?
Ni6 O39 2.050(5) . ?
Ni6 N20 2.062(6) . ?
Ni6 O38 2.065(5) . ?
Ni6 O41 2.084(5) . ?
Ni6 O48 2.162(5) . ?
Ni7 O38 2.057(5) . ?
Ni7 N16 2.065(6) . ?
Ni7 O40 2.070(5) . ?
Ni7 O41 2.079(5) . ?
Ni7 N12 2.086(6) . ?
Ni7 O43 2.159(6) . ?
Ni8 O38 2.004(5) . ?
Ni8 O39 2.017(5) . ?
Ni8 O40 2.061(5) . ?
Ni8 O45 2.083(5) . ?
Ni8 O44 2.090(6) . ?
Ni8 O46 2.116(6) . ?
Ni9 O4 2.051(5) . ?
Ni9 O3 2.055(5) . ?
Ni9 N45 2.078(6) . ?
Ni9 O1 2.082(5) . ?
Ni9 N25 2.101(6) . ?
Ni9 O5 2.163(5) . ?
Ni10 O2 2.007(5) . ?
Ni10 O3 2.024(5) . ?
Ni10 O1 2.042(5) . ?
Ni10 O8 2.062(5) . ?
Ni10 O9 2.128(5) . ?
Ni10 O10 2.147(5) . ?
Ni11 O1 2.053(5) . ?
Ni11 O4 2.060(5) . ?
Ni11 N37 2.070(6) . ?
Ni11 N41 2.085(6) . ?
Ni11 O2 2.093(5) . ?
Ni11 O7 2.136(5) . ?
Ni12 N29 2.046(6) . ?
Ni12 O2 2.048(5) . ?
Ni12 O3 2.053(5) . ?
Ni12 N33 2.064(6) . ?
Ni12 O4 2.078(5) . ?
Ni12 O6 2.177(5) . ?
Ni13 O15 2.046(6) . ?
Ni13 O17 2.048(5) . ?
Ni13 N28 2.052(7) . ?
Ni13 N48 2.077(7) . ?
Ni13 O14 2.079(4) . ?
Ni13 O18 2.205(6) . ?
Ni14 O16 2.019(5) . ?
Ni14 O15 2.058(5) . ?
Ni14 N44 2.065(6) . ?
Ni14 N40 2.080(6) . ?
Ni14 O14 2.079(5) . ?
Ni14 O20 2.249(6) . ?
Ni15 O16 2.038(5) . ?
Ni15 N32 2.047(6) . ?
Ni15 N36 2.070(6) . ?
Ni15 O17 2.079(5) . ?
Ni15 O14 2.080(5) . ?
Ni15 O24 2.138(5) . ?
Ni16 O16 1.994(5) . ?
Ni16 O17 2.033(5) . ?
Ni16 O15 2.044(6) . ?
Ni16 O21 2.074(6) . ?
Ni16 O19 2.082(5) . ?
Ni16 O25 2.127(6) . ?
S1 O66 1.402(10) . ?
S1 O69 1.407(10) . ?
S1 O67 1.441(10) . ?
S1 O70 1.469(10) . ?
S1 O65 1.489(6) . ?
S1 O71 1.582(10) . ?
S1 O68 1.638(11) . ?
S2 O49 1.468(6) . ?
S2 O48 1.470(5) . ?
S2 O47 1.471(6) . ?
S2 O46 1.499(6) . ?
S3 O64 1.453(6) . ?
S3 O63 1.465(7) . ?
S3 O61 1.474(5) . ?
S3 O62 1.492(5) . ?
S4 O13 1.454(6) . ?
S4 O11 1.468(7) . ?
S4 O12 1.487(6) . ?
S4 O10 1.497(5) . ?
S5 O57 1.454(6) . ?
S5 O58 1.461(7) . ?
S5 O60 1.479(6) . ?
S5 O59 1.479(9) . ?
S6 O56 1.361(11) . ?
S6 O53 1.417(10) . ?
S6 O52 1.435(10) . ?
S6 O55 1.456(8) . ?
S6 O50 1.480(6) . ?
S6 O54 1.564(11) . ?
S6 O51 1.607(9) . ?
S7 O23 1.434(10) . ?
S7 O20 1.444(6) . ?
S7 O21 1.484(7) . ?
S7 O22 1.530(14) . ?
S8 O24 1.456(5) . ?
S8 O27 1.465(6) . ?
S8 O26 1.469(7) . ?
S8 O25 1.498(5) . ?
O1 H1A 0.9947 . ?
O2 H2A 0.9417 . ?
O3 H3A 0.9589 . ?
O4 H4A 0.8899 . ?
O14 H14A 0.9820 . ?
O15 H15A 1.0000 . ?
O16 H16A 1.0206 . ?
O17 H17A 0.9339 . ?
O28 H28A 0.9516 . ?
O29 H29A 1.0000 . ?
O30 H30A 1.0000 . ?
O31 H31A 0.9124 . ?
O38 H38A 1.0000 . ?
O39 H39A 1.0000 . ?
O40 H40A 1.0000 . ?
O41 H41A 0.8905 . ?
O51 O52 1.400(16) . ?
O51 O56 1.592(14) . ?
O52 O53 1.310(16) . ?
O53 O54 1.432(14) . ?
O54 O55 1.480(14) . ?
O55 O56 1.233(15) . ?
O66 O67 1.288(15) . ?
O66 O71 1.379(14) . ?
O67 O68 1.478(14) . ?
O68 O69 1.519(14) . ?
O69 O70 1.177(15) . ?
O70 O71 1.616(14) . ?
O80 O99 1.77(2) . ?
O91 C145 1.410(11) . ?
O104 O105 1.73(3) . ?
N1 C10 1.324(9) . ?
N1 C11 1.382(8) . ?
N2 C10 1.361(9) . ?
N2 C12 1.379(9) . ?
N2 C8 1.431(8) . ?
N3 C2 1.376(9) . ?
N3 C3 1.389(9) . ?
N3 C4 1.428(9) . ?
C1 C3 1.340(11) . ?
C1 N4 1.371(10) . ?
C1 H1 0.9500 . ?
N5 C24 1.320(9) . ?
N5 C23 1.378(9) . ?
N6 C22 1.363(9) . ?
N6 C24 1.368(8) . ?
N6 C20 1.429(9) . ?
N7 C13 1.383(9) . ?
N7 C15 1.383(9) . ?
N7 C16 1.416(10) . ?
N8 C13 1.306(10) . ?
N8 C14 1.362(9) . ?
N9 C27 1.330(10) . ?
N9 C25 1.369(10) . ?
N10 C27 1.358(9) . ?
N10 C26 1.383(10) . ?
N10 C28 1.409(9) . ?
N11 C36 1.374(9) . ?
N11 C34 1.379(9) . ?
N11 C32 1.437(10) . ?
N12 C34 1.322(9) . ?
N12 C35 1.379(9) . ?
N13 C46 1.331(9) . ?
N13 C47 1.400(9) . ?
N14 C46 1.374(9) . ?
N14 C48 1.386(9) . ?
N14 C42 1.401(9) . ?
N15 C39 1.374(9) . ?
N15 C37 1.384(9) . ?
N15 C40 1.419(9) . ?
N16 C37 1.312(9) . ?
N16 C38 1.380(9) . ?
N17 C58 1.306(9) . ?
N17 C59 1.397(10) . ?
N18 C60 1.383(9) . ?
N18 C58 1.389(9) . ?
N18 C56 1.399(9) . ?
N19 C51 1.374(9) . ?
N19 C49 1.377(9) . ?
N19 C52 1.425(8) . ?
N20 C49 1.309(9) . ?
N20 C50 1.372(9) . ?
N21 C70 1.327(9) . ?
N21 C71 1.380(9) . ?
N22 C70 1.347(9) . ?
N22 C72 1.370(8) . ?
N22 C69 1.439(8) . ?
N23 C61 1.365(9) . ?
N23 C63 1.377(8) . ?
N23 C65 1.426(8) . ?
N24 C61 1.320(9) . ?
N24 C62 1.378(9) . ?
N25 C73 1.314(10) . ?
N25 C75 1.374(9) . ?
N26 C73 1.363(9) . ?
N26 C74 1.394(10) . ?
N26 C77 1.416(10) . ?
N27 C82 1.366(10) . ?
N27 C83 1.399(11) . ?
N27 C79 1.412(11) . ?
N28 C82 1.314(11) . ?
N28 C84 1.393(10) . ?
N29 C85 1.330(10) . ?
N29 C87 1.373(10) . ?
N30 C85 1.345(9) . ?
N30 C86 1.377(10) . ?
N30 C89 1.433(10) . ?
N31 C94 1.372(9) . ?
N31 C95 1.388(9) . ?
N31 C92 1.423(9) . ?
N32 C94 1.331(10) . ?
N32 C96 1.383(9) . ?
N33 C98 1.315(9) . ?
N33 C97 1.404(9) . ?
N34 C98 1.346(9) . ?
N34 C99 1.384(9) . ?
N34 C100 1.420(9) . ?
N35 C106 1.370(8) . ?
N35 C107 1.386(8) . ?
N35 C102 1.425(8) . ?
N36 C106 1.311(9) . ?
N36 C108 1.373(9) . ?
N37 C109 1.309(9) . ?
N37 C111 1.382(9) . ?
N38 C109 1.370(9) . ?
N38 C110 1.390(8) . ?
N38 C112 1.413(8) . ?
N39 C118 1.358(9) . ?
N39 C120 1.393(9) . ?
N39 C114 1.429(8) . ?
N40 C118 1.327(9) . ?
N40 C119 1.381(9) . ?
N41 C121 1.321(8) . ?
N41 C122 1.377(9) . ?
N42 C121 1.367(9) . ?
N42 C123 1.388(9) . ?
N42 C124 1.422(8) . ?
N43 C130 1.381(9) . ?
N43 C131 1.386(9) . ?
N43 C126 1.426(9) . ?
N44 C130 1.298(9) . ?
N44 C132 1.380(9) . ?
N45 C133 1.313(9) . ?
N45 C135 1.377(9) . ?
N46 C133 1.363(9) . ?
N46 C134 1.374(10) . ?
N46 C137 1.440(8) . ?
N47 C142 1.350(10) . ?
N47 C143 1.381(9) . ?
N47 C141 1.435(9) . ?
N48 C142 1.315(10) . ?
N48 C144 1.376(9) . ?
N4 C2 1.312(9) . ?
C2 H2 0.9500 . ?
C3 H3 0.9500 . ?
C4 C5 1.391(10) . ?
C4 C9 1.399(9) . ?
C5 C6 1.361(10) . ?
C5 H5 0.9500 . ?
C6 C7 1.395(10) . ?
C6 H6 0.9500 . ?
C7 C8 1.390(9) . ?
C7 H7 0.9500 . ?
C8 C9 1.398(9) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 C12 1.355(10) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 C15 1.367(11) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C16 C21 1.387(9) . ?
C16 C17 1.407(9) . ?
C17 C18 1.366(11) . ?
C17 H17 0.9500 . ?
C18 C19 1.398(10) . ?
C18 H18 0.9500 . ?
C19 C20 1.408(9) . ?
C19 H19 0.9500 . ?
C20 C21 1.383(10) . ?
C21 H21 0.9500 . ?
C22 C23 1.357(10) . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 C26 1.369(11) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C28 C29 1.401(10) . ?
C28 C33 1.417(10) . ?
C29 C30 1.388(12) . ?
C29 H29 0.9500 . ?
C30 C31 1.387(13) . ?
C30 H30 0.9500 . ?
C31 C32 1.399(10) . ?
C31 H31 0.9500 . ?
C32 C33 1.358(10) . ?
C33 H33 0.9498 . ?
C34 H34 0.9500 . ?
C35 C36 1.337(12) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 H37 0.9500 . ?
C38 C39 1.344(10) . ?
C38 H38 0.9500 . ?
C39 H39 0.9500 . ?
C40 C41 1.393(10) . ?
C40 C45 1.396(10) . ?
C41 C42 1.398(9) . ?
C41 H41 0.9500 . ?
C42 C43 1.390(10) . ?
C43 C44 1.389(11) . ?
C43 H43 0.9500 . ?
C44 C45 1.382(10) . ?
C44 H44 0.9497 . ?
C45 H45 0.9506 . ?
C46 H46 0.9500 . ?
C47 C48 1.347(11) . ?
C47 H47 0.9500 . ?
C48 H48 0.9500 . ?
C49 H49 0.9500 . ?
C50 C51 1.335(10) . ?
C50 H50 0.9500 . ?
C51 H51 0.9500 . ?
C52 C57 1.386(10) . ?
C52 C53 1.406(9) . ?
C53 C54 1.389(10) . ?
C53 H53 0.9500 . ?
C54 C55 1.382(11) . ?
C54 H54 0.9496 . ?
C55 C56 1.410(10) . ?
C55 H55 0.9500 . ?
C56 C57 1.395(9) . ?
C57 H57 0.9500 . ?
C58 H58 0.9500 . ?
C59 C60 1.343(12) . ?
C59 H59 0.9497 . ?
C60 H60 0.9500 . ?
C61 H61 0.9500 . ?
C62 C63 1.362(10) . ?
C62 H62 0.9500 . ?
C63 H63 0.9500 . ?
C64 C65 1.378(9) . ?
C64 C69 1.394(9) . ?
C64 H64 0.9500 . ?
C65 C66 1.382(9) . ?
C66 C67 1.398(10) . ?
C66 H66 0.9500 . ?
C67 C68 1.395(10) . ?
C67 H67 0.9500 . ?
C68 C69 1.389(9) . ?
C68 H68 0.9495 . ?
C70 H70 0.9500 . ?
C71 C72 1.357(10) . ?
C71 H71 0.9503 . ?
C72 H72 0.9500 . ?
C73 H73 0.9500 . ?
C74 C75 1.358(11) . ?
C74 H74 0.9500 . ?
C75 H75 0.9500 . ?
C76 C81 1.387(12) . ?
C76 C77 1.393(10) . ?
C76 H76 0.9500 . ?
C77 C78 1.396(11) . ?
C78 C79 1.401(10) . ?
C78 H78 0.9500 . ?
C79 C80 1.390(10) . ?
C80 C81 1.391(13) . ?
C80 H80 0.9500 . ?
C81 H81 0.9500 . ?
C82 H82 0.9500 . ?
C83 C84 1.346(13) . ?
C83 H83 0.9500 . ?
C84 H84 0.9500 . ?
C85 H85 0.9493 . ?
C86 C87 1.353(12) . ?
C86 H86 0.9500 . ?
C87 H87 0.9500 . ?
C88 C92 1.377(10) . ?
C88 C89 1.389(10) . ?
C88 H88 0.9500 . ?
C89 C90 1.391(10) . ?
C90 C91 1.392(11) . ?
C90 H90 0.9500 . ?
C91 C93 1.383(11) . ?
C91 H91 0.9500 . ?
C92 C93 1.385(10) . ?
C93 H93 0.9500 . ?
C94 H94 0.9500 . ?
C95 C96 1.333(10) . ?
C95 H95 0.9500 . ?
C96 H96 0.9500 . ?
C97 C99 1.334(11) . ?
C97 H97 0.9500 . ?
C98 H98 0.9500 . ?
C99 H99 0.9500 . ?
C100 C105 1.394(10) . ?
C100 C101 1.401(9) . ?
C101 C102 1.399(9) . ?
C101 H101 0.9500 . ?
C102 C103 1.384(9) . ?
C103 C104 1.390(9) . ?
C103 H103 0.9500 . ?
C104 C105 1.380(10) . ?
C104 H104 0.9500 . ?
C105 H105 0.9500 . ?
C106 H106 0.9500 . ?
C107 C108 1.372(10) . ?
C107 H107 0.9500 . ?
C108 H108 0.9500 . ?
C109 H109 0.9500 . ?
C110 C111 1.359(10) . ?
C110 H110 0.9500 . ?
C111 H111 0.9500 . ?
C112 C117 1.391(9) . ?
C112 C113 1.408(9) . ?
C113 C114 1.380(9) . ?
C113 H113 0.9500 . ?
C114 C115 1.406(10) . ?
C115 C116 1.402(10) . ?
C115 H115 0.9500 . ?
C116 C117 1.387(10) . ?
C116 H116 0.9500 . ?
C117 H117 0.9500 . ?
C118 H118 0.9500 . ?
C119 C120 1.330(11) . ?
C119 H119 0.9500 . ?
C120 H120 0.9500 . ?
C121 H121 0.9500 . ?
C122 C123 1.352(10) . ?
C122 H122 0.9500 . ?
C123 H123 0.9500 . ?
C124 C129 1.390(10) . ?
C124 C125 1.404(10) . ?
C125 C126 1.400(9) . ?
C125 H125 0.9500 . ?
C126 C127 1.399(10) . ?
C127 C128 1.390(11) . ?
C127 H127 0.9500 . ?
C128 C129 1.386(10) . ?
C128 H128 0.9500 . ?
C129 H129 0.9500 . ?
C130 H130 0.9500 . ?
C131 C132 1.350(11) . ?
C131 H131 0.9500 . ?
C132 H132 0.9500 . ?
C133 H133 0.9500 . ?
C134 C135 1.353(10) . ?
C134 H134 0.9500 . ?
C135 H135 0.9500 . ?
C136 C137 1.387(10) . ?
C136 C141 1.399(9) . ?
C136 H136 0.9500 . ?
C137 C138 1.387(10) . ?
C138 C139 1.379(11) . ?
C138 H138 0.9500 . ?
C139 C140 1.399(12) . ?
C139 H139 0.9500 . ?
C140 C141 1.394(10) . ?
C140 H140 0.9500 . ?
C142 H142 0.9500 . ?
C143 C144 1.353(11) . ?
C143 H143 0.9500 . ?
C144 H144 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
O30 Ni1 O29 82.76(19) . . ?
O30 Ni1 O28 81.6(2) . . ?
O29 Ni1 O28 81.41(19) . . ?
O30 Ni1 O37 176.7(2) . . ?
O29 Ni1 O37 98.3(2) . . ?
O28 Ni1 O37 95.4(2) . . ?
O30 Ni1 O36 88.2(2) . . ?
O29 Ni1 O36 170.9(2) . . ?
O28 Ni1 O36 95.9(3) . . ?
O37 Ni1 O36 90.6(2) . . ?
O30 Ni1 O35 94.1(2) . . ?
O29 Ni1 O35 93.5(2) . . ?
O28 Ni1 O35 173.6(2) . . ?
O37 Ni1 O35 89.0(2) . . ?
O36 Ni1 O35 88.6(3) . . ?
N21 Ni2 O31 97.3(2) . . ?
N21 Ni2 N17 92.2(2) . . ?
O31 Ni2 N17 103.1(2) . . ?
N21 Ni2 O30 175.8(2) . . ?
O31 Ni2 O30 81.61(18) . . ?
N17 Ni2 O30 92.0(2) . . ?
N21 Ni2 O29 95.1(2) . . ?
O31 Ni2 O29 81.90(18) . . ?
N17 Ni2 O29 170.6(2) . . ?
O30 Ni2 O29 80.72(19) . . ?
N21 Ni2 O32 89.1(2) . . ?
O31 Ni2 O32 165.4(2) . . ?
N17 Ni2 O32 89.7(2) . . ?
O30 Ni2 O32 91.1(2) . . ?
O29 Ni2 O32 84.5(2) . . ?
O28 Ni3 N13 171.2(2) . . ?
O28 Ni3 O31 81.48(19) . . ?
N13 Ni3 O31 99.7(2) . . ?
O28 Ni3 O30 80.0(2) . . ?
N13 Ni3 O30 91.5(2) . . ?
O31 Ni3 O30 81.17(18) . . ?
O28 Ni3 N9 94.2(2) . . ?
N13 Ni3 N9 94.2(2) . . ?
O31 Ni3 N9 99.1(2) . . ?
O30 Ni3 N9 174.1(2) . . ?
O28 Ni3 O34 87.4(2) . . ?
N13 Ni3 O34 90.7(2) . . ?
O31 Ni3 O34 168.3(2) . . ?
O30 Ni3 O34 93.2(2) . . ?
N9 Ni3 O34 85.5(3) . . ?
O29 Ni4 O31 81.99(18) . . ?
O29 Ni4 N5 174.8(2) . . ?
O31 Ni4 N5 98.2(2) . . ?
O29 Ni4 O28 79.95(19) . . ?
O31 Ni4 O28 80.77(18) . . ?
N5 Ni4 O28 94.9(2) . . ?
O29 Ni4 N1 94.6(2) . . ?
O31 Ni4 N1 98.5(2) . . ?
N5 Ni4 N1 90.6(2) . . ?
O28 Ni4 N1 174.6(2) . . ?
O29 Ni4 O33 88.72(19) . . ?
O31 Ni4 O33 168.76(18) . . ?
N5 Ni4 O33 90.5(2) . . ?
O28 Ni4 O33 91.44(19) . . ?
N1 Ni4 O33 88.5(2) . . ?
O39 Ni5 O41 80.85(18) . . ?
O39 Ni5 N8 174.5(2) . . ?
O41 Ni5 N8 98.4(2) . . ?
O39 Ni5 N4 94.0(2) . . ?
O41 Ni5 N4 102.9(2) . . ?
N8 Ni5 N4 91.5(2) . . ?
O39 Ni5 O40 80.0(2) . . ?
O41 Ni5 O40 81.21(18) . . ?
N8 Ni5 O40 94.4(2) . . ?
N4 Ni5 O40 172.2(2) . . ?
O39 Ni5 O42 90.2(2) . . ?
O41 Ni5 O42 162.7(2) . . ?
N8 Ni5 O42 89.1(2) . . ?
N4 Ni5 O42 92.5(2) . . ?
O40 Ni5 O42 82.6(2) . . ?
N24 Ni6 O39 90.1(2) . . ?
N24 Ni6 N20 92.8(2) . . ?
O39 Ni6 N20 176.6(2) . . ?
N24 Ni6 O38 171.8(2) . . ?
O39 Ni6 O38 82.2(2) . . ?
N20 Ni6 O38 94.7(2) . . ?
N24 Ni6 O41 100.3(2) . . ?
O39 Ni6 O41 80.54(19) . . ?
N20 Ni6 O41 100.6(2) . . ?
O38 Ni6 O41 81.35(18) . . ?
N24 Ni6 O48 88.6(2) . . ?
O39 Ni6 O48 92.2(2) . . ?
N20 Ni6 O48 86.2(2) . . ?
O38 Ni6 O48 88.83(19) . . ?
O41 Ni6 O48 168.43(19) . . ?
O38 Ni7 N16 91.1(2) . . ?
O38 Ni7 O40 79.7(2) . . ?
N16 Ni7 O40 170.6(2) . . ?
O38 Ni7 O41 81.67(18) . . ?
N16 Ni7 O41 98.6(2) . . ?
O40 Ni7 O41 81.38(19) . . ?
O38 Ni7 N12 175.9(2) . . ?
N16 Ni7 N12 92.0(2) . . ?
O40 Ni7 N12 97.2(2) . . ?
O41 Ni7 N12 100.5(2) . . ?
O38 Ni7 O43 92.1(2) . . ?
N16 Ni7 O43 90.5(3) . . ?
O40 Ni7 O43 88.6(2) . . ?
O41 Ni7 O43 169.0(3) . . ?
N12 Ni7 O43 85.2(3) . . ?
O38 Ni8 O39 84.58(19) . . ?
O38 Ni8 O40 81.1(2) . . ?
O39 Ni8 O40 81.3(2) . . ?
O38 Ni8 O45 95.5(2) . . ?
O39 Ni8 O45 177.4(2) . . ?
O40 Ni8 O45 96.2(2) . . ?
O38 Ni8 O44 175.0(2) . . ?
O39 Ni8 O44 90.8(2) . . ?
O40 Ni8 O44 96.3(2) . . ?
O45 Ni8 O44 89.0(2) . . ?
O38 Ni8 O46 90.4(2) . . ?
O39 Ni8 O46 88.7(2) . . ?
O40 Ni8 O46 167.4(2) . . ?
O45 Ni8 O46 93.8(2) . . ?
O44 Ni8 O46 91.4(3) . . ?
O4 Ni9 O3 81.30(19) . . ?
O4 Ni9 N45 101.3(2) . . ?
O3 Ni9 N45 175.8(2) . . ?
O4 Ni9 O1 80.63(19) . . ?
O3 Ni9 O1 80.38(18) . . ?
N45 Ni9 O1 96.7(2) . . ?
O4 Ni9 N25 99.6(2) . . ?
O3 Ni9 N25 91.7(2) . . ?
N45 Ni9 N25 91.1(2) . . ?
O1 Ni9 N25 172.0(2) . . ?
O4 Ni9 O5 167.98(18) . . ?
O3 Ni9 O5 88.74(19) . . ?
N45 Ni9 O5 88.3(2) . . ?
O1 Ni9 O5 91.14(18) . . ?
N25 Ni9 O5 87.3(2) . . ?
O2 Ni10 O3 82.6(2) . . ?
O2 Ni10 O1 82.36(19) . . ?
O3 Ni10 O1 82.07(19) . . ?
O2 Ni10 O8 169.08(18) . . ?
O3 Ni10 O8 92.08(19) . . ?
O1 Ni10 O8 87.47(19) . . ?
O2 Ni10 O9 97.8(2) . . ?
O3 Ni10 O9 92.7(2) . . ?
O1 Ni10 O9 174.7(2) . . ?
O8 Ni10 O9 91.9(2) . . ?
O2 Ni10 O10 92.3(2) . . ?
O3 Ni10 O10 174.9(2) . . ?
O1 Ni10 O10 97.97(19) . . ?
O8 Ni10 O10 93.0(2) . . ?
O9 Ni10 O10 87.3(2) . . ?
O1 Ni11 O4 81.10(19) . . ?
O1 Ni11 N37 177.2(2) . . ?
O4 Ni11 N37 100.0(2) . . ?
O1 Ni11 N41 90.8(2) . . ?
O4 Ni11 N41 100.1(2) . . ?
N37 Ni11 N41 91.5(2) . . ?
O1 Ni11 O2 80.03(19) . . ?
O4 Ni11 O2 81.06(18) . . ?
N37 Ni11 O2 97.6(2) . . ?
N41 Ni11 O2 170.5(2) . . ?
O1 Ni11 O7 89.03(19) . . ?
O4 Ni11 O7 166.1(2) . . ?
N37 Ni11 O7 89.4(2) . . ?
N41 Ni11 O7 89.7(2) . . ?
O2 Ni11 O7 87.67(19) . . ?
N29 Ni12 O2 176.4(2) . . ?
N29 Ni12 O3 95.6(2) . . ?
O2 Ni12 O3 80.91(19) . . ?
N29 Ni12 N33 90.6(2) . . ?
O2 Ni12 N33 92.9(2) . . ?
O3 Ni12 N33 173.7(2) . . ?
N29 Ni12 O4 98.8(2) . . ?
O2 Ni12 O4 81.73(19) . . ?
O3 Ni12 O4 80.72(19) . . ?
N33 Ni12 O4 99.4(2) . . ?
N29 Ni12 O6 91.3(2) . . ?
O2 Ni12 O6 87.6(2) . . ?
O3 Ni12 O6 88.7(2) . . ?
N33 Ni12 O6 90.1(2) . . ?
O4 Ni12 O6 166.0(2) . . ?
O15 Ni13 O17 80.2(2) . . ?
O15 Ni13 N28 174.8(2) . . ?
O17 Ni13 N28 94.6(2) . . ?
O15 Ni13 N48 91.3(2) . . ?
O17 Ni13 N48 171.3(2) . . ?
N28 Ni13 N48 93.9(3) . . ?
O15 Ni13 O14 81.44(19) . . ?
O17 Ni13 O14 81.84(19) . . ?
N28 Ni13 O14 98.1(2) . . ?
N48 Ni13 O14 98.7(2) . . ?
O15 Ni13 O18 86.4(2) . . ?
O17 Ni13 O18 86.6(2) . . ?
N28 Ni13 O18 93.2(3) . . ?
N48 Ni13 O18 91.2(2) . . ?
O14 Ni13 O18 164.4(3) . . ?
O16 Ni14 O15 82.3(2) . . ?
O16 Ni14 N44 177.8(2) . . ?
O15 Ni14 N44 95.5(2) . . ?
O16 Ni14 N40 88.8(2) . . ?
O15 Ni14 N40 169.9(2) . . ?
N44 Ni14 N40 93.3(2) . . ?
O16 Ni14 O14 80.84(19) . . ?
O15 Ni14 O14 81.16(19) . . ?
N44 Ni14 O14 99.0(2) . . ?
N40 Ni14 O14 102.2(2) . . ?
O16 Ni14 O20 87.2(2) . . ?
O15 Ni14 O20 85.8(2) . . ?
N44 Ni14 O20 92.5(2) . . ?
N40 Ni14 O20 89.1(2) . . ?
O14 Ni14 O20 163.33(19) . . ?
O16 Ni15 N32 175.0(2) . . ?
O16 Ni15 N36 93.1(2) . . ?
N32 Ni15 N36 91.3(2) . . ?
O16 Ni15 O17 81.8(2) . . ?
N32 Ni15 O17 93.7(2) . . ?
N36 Ni15 O17 174.5(2) . . ?
O16 Ni15 O14 80.4(2) . . ?
N32 Ni15 O14 101.0(2) . . ?
N36 Ni15 O14 100.3(2) . . ?
O17 Ni15 O14 81.10(19) . . ?
O16 Ni15 O24 88.8(2) . . ?
N32 Ni15 O24 89.0(2) . . ?
N36 Ni15 O24 90.4(2) . . ?
O17 Ni15 O24 87.2(2) . . ?
O14 Ni15 O24 165.07(19) . . ?
O16 Ni16 O17 84.0(2) . . ?
O16 Ni16 O15 83.2(2) . . ?
O17 Ni16 O15 80.6(2) . . ?
O16 Ni16 O21 90.7(2) . . ?
O17 Ni16 O21 172.4(2) . . ?
O15 Ni16 O21 93.4(2) . . ?
O16 Ni16 O19 176.7(2) . . ?
O17 Ni16 O19 95.4(2) . . ?
O15 Ni16 O19 93.5(2) . . ?
O21 Ni16 O19 89.5(3) . . ?
O16 Ni16 O25 89.7(2) . . ?
O17 Ni16 O25 91.4(2) . . ?
O15 Ni16 O25 169.8(2) . . ?
O21 Ni16 O25 94.1(3) . . ?
O19 Ni16 O25 93.5(2) . . ?
O66 S1 O69 140.3(6) . . ?
O66 S1 O67 53.8(6) . . ?
O69 S1 O67 115.4(6) . . ?
O66 S1 O70 114.9(6) . . ?
O69 S1 O70 48.3(6) . . ?
O67 S1 O70 144.9(6) . . ?
O66 S1 O65 111.6(5) . . ?
O69 S1 O65 108.0(5) . . ?
O67 S1 O65 106.8(5) . . ?
O70 S1 O65 108.1(5) . . ?
O66 S1 O71 54.7(5) . . ?
O69 S1 O71 108.7(6) . . ?
O67 S1 O71 106.8(5) . . ?
O70 S1 O71 63.8(5) . . ?
O65 S1 O71 111.2(6) . . ?
O66 S1 O68 103.6(6) . . ?
O69 S1 O68 59.3(5) . . ?
O67 S1 O68 56.9(5) . . ?
O70 S1 O68 103.2(5) . . ?
O65 S1 O68 115.4(5) . . ?
O71 S1 O68 133.3(5) . . ?
O49 S2 O48 110.1(4) . . ?
O49 S2 O47 110.3(4) . . ?
O48 S2 O47 110.4(3) . . ?
O49 S2 O46 108.3(3) . . ?
O48 S2 O46 110.3(3) . . ?
O47 S2 O46 107.4(4) . . ?
O64 S3 O63 109.7(4) . . ?
O64 S3 O61 110.6(3) . . ?
O63 S3 O61 110.2(4) . . ?
O64 S3 O62 109.6(3) . . ?
O63 S3 O62 108.4(4) . . ?
O61 S3 O62 108.3(3) . . ?
O13 S4 O11 112.1(4) . . ?
O13 S4 O12 110.1(3) . . ?
O11 S4 O12 109.3(4) . . ?
O13 S4 O10 108.7(4) . . ?
O11 S4 O10 107.9(3) . . ?
O12 S4 O10 108.7(3) . . ?
O57 S5 O58 107.3(4) . . ?
O57 S5 O60 109.3(4) . . ?
O58 S5 O60 109.1(4) . . ?
O57 S5 O59 107.7(6) . . ?
O58 S5 O59 114.6(7) . . ?
O60 S5 O59 108.8(4) . . ?
O56 S6 O53 153.4(6) . . ?
O56 S6 O52 118.2(7) . . ?
O53 S6 O52 54.7(6) . . ?
O56 S6 O55 51.8(6) . . ?
O53 S6 O55 113.8(5) . . ?
O52 S6 O55 138.8(6) . . ?
O56 S6 O50 101.0(6) . . ?
O53 S6 O50 105.5(6) . . ?
O52 S6 O50 109.3(5) . . ?
O55 S6 O50 111.9(4) . . ?
O56 S6 O54 109.6(6) . . ?
O53 S6 O54 57.2(6) . . ?
O52 S6 O54 106.2(7) . . ?
O55 S6 O54 58.6(5) . . ?
O50 S6 O54 112.7(6) . . ?
O56 S6 O51 64.3(6) . . ?
O53 S6 O51 106.2(5) . . ?
O52 S6 O51 54.4(6) . . ?
O55 S6 O51 105.5(6) . . ?
O50 S6 O51 114.0(5) . . ?
O54 S6 O51 133.2(6) . . ?
O23 S7 O20 112.5(5) . . ?
O23 S7 O21 109.5(6) . . ?
O20 S7 O21 113.4(3) . . ?
O23 S7 O22 106.3(8) . . ?
O20 S7 O22 107.1(6) . . ?
O21 S7 O22 107.8(5) . . ?
O24 S8 O27 108.0(4) . . ?
O24 S8 O26 110.9(3) . . ?
O27 S8 O26 110.5(5) . . ?
O24 S8 O25 112.1(3) . . ?
O27 S8 O25 108.1(3) . . ?
O26 S8 O25 107.3(3) . . ?
Ni10 O1 Ni11 98.4(2) . . ?
Ni10 O1 Ni9 97.5(2) . . ?
Ni11 O1 Ni9 98.05(19) . . ?
Ni10 O1 H1A 115.8 . . ?
Ni11 O1 H1A 114.4 . . ?
Ni9 O1 H1A 127.6 . . ?
Ni10 O2 Ni12 98.0(2) . . ?
Ni10 O2 Ni11 98.2(2) . . ?
Ni12 O2 Ni11 97.82(18) . . ?
Ni10 O2 H2A 121.5 . . ?
Ni12 O2 H2A 120.2 . . ?
Ni11 O2 H2A 116.3 . . ?
Ni10 O3 Ni12 97.2(2) . . ?
Ni10 O3 Ni9 98.9(2) . . ?
Ni12 O3 Ni9 98.66(19) . . ?
Ni10 O3 H3A 130.1 . . ?
Ni12 O3 H3A 104.6 . . ?
Ni9 O3 H3A 120.6 . . ?
Ni9 O4 Ni11 98.8(2) . . ?
Ni9 O4 Ni12 97.98(19) . . ?
Ni11 O4 Ni12 97.92(19) . . ?
Ni9 O4 H4A 119.2 . . ?
Ni11 O4 H4A 119.2 . . ?
Ni12 O4 H4A 119.2 . . ?
S4 O10 Ni10 127.5(3) . . ?
Ni13 O14 Ni15 97.34(18) . . ?
Ni13 O14 Ni14 97.22(19) . . ?
Ni15 O14 Ni14 97.3(2) . . ?
Ni13 O14 H14A 125.9 . . ?
Ni15 O14 H14A 113.9 . . ?
Ni14 O14 H14A 119.6 . . ?
Ni16 O15 Ni13 99.3(2) . . ?
Ni16 O15 Ni14 94.9(2) . . ?
Ni13 O15 Ni14 99.0(2) . . ?
Ni16 O15 H15A 119.6 . . ?
Ni13 O15 H15A 119.6 . . ?
Ni14 O15 H15A 119.6 . . ?
Ni16 O16 Ni14 97.8(2) . . ?
Ni16 O16 Ni15 97.4(2) . . ?
Ni14 O16 Ni15 100.7(2) . . ?
Ni16 O16 H16A 109.9 . . ?
Ni14 O16 H16A 125.7 . . ?
Ni15 O16 H16A 119.8 . . ?
Ni16 O17 Ni13 99.6(2) . . ?
Ni16 O17 Ni15 94.9(2) . . ?
Ni13 O17 Ni15 98.4(2) . . ?
Ni16 O17 H17A 115.0 . . ?
Ni13 O17 H17A 127.5 . . ?
Ni15 O17 H17A 115.6 . . ?
S7 O20 Ni14 127.1(3) . . ?
S7 O21 Ni16 124.0(4) . . ?
S8 O24 Ni15 125.4(3) . . ?
S8 O25 Ni16 122.8(3) . . ?
Ni1 O28 Ni3 98.9(2) . . ?
Ni1 O28 Ni4 98.5(2) . . ?
Ni3 O28 Ni4 98.40(19) . . ?
Ni1 O28 H28A 103.8 . . ?
Ni3 O28 H28A 126.1 . . ?
Ni4 O28 H28A 124.9 . . ?
Ni1 O29 Ni4 99.1(2) . . ?
Ni1 O29 Ni2 97.4(2) . . ?
Ni4 O29 Ni2 97.31(19) . . ?
Ni1 O29 H29A 119.4 . . ?
Ni4 O29 H29A 119.4 . . ?
Ni2 O29 H29A 119.4 . . ?
Ni1 O30 Ni2 97.9(2) . . ?
Ni1 O30 Ni3 98.3(2) . . ?
Ni2 O30 Ni3 97.76(19) . . ?
Ni1 O30 H30A 119.4 . . ?
Ni2 O30 H30A 119.4 . . ?
Ni3 O30 H30A 119.4 . . ?
Ni2 O31 Ni3 98.32(18) . . ?
Ni2 O31 Ni4 97.34(19) . . ?
Ni3 O31 Ni4 97.85(18) . . ?
Ni2 O31 H31A 116.9 . . ?
Ni3 O31 H31A 124.4 . . ?
Ni4 O31 H31A 116.9 . . ?
Ni8 O38 Ni7 100.4(2) . . ?
Ni8 O38 Ni6 95.4(2) . . ?
Ni7 O38 Ni6 98.6(2) . . ?
Ni8 O38 H38A 119.2 . . ?
Ni7 O38 H38A 119.2 . . ?
Ni6 O38 H38A 119.2 . . ?
Ni8 O39 Ni5 100.2(2) . . ?
Ni8 O39 Ni6 95.4(2) . . ?
Ni5 O39 Ni6 99.8(2) . . ?
Ni8 O39 H39A 119.0 . . ?
Ni5 O39 H39A 119.0 . . ?
Ni6 O39 H39A 119.0 . . ?
Ni8 O40 Ni7 98.1(2) . . ?
Ni8 O40 Ni5 97.6(2) . . ?
Ni7 O40 Ni5 97.8(2) . . ?
Ni8 O40 H40A 119.5 . . ?
Ni7 O40 H40A 119.5 . . ?
Ni5 O40 H40A 119.5 . . ?
Ni5 O41 Ni7 97.84(18) . . ?
Ni5 O41 Ni6 97.86(19) . . ?
Ni7 O41 Ni6 97.23(18) . . ?
Ni5 O41 H41A 113.4 . . ?
Ni7 O41 H41A 119.1 . . ?
Ni6 O41 H41A 126.1 . . ?
S2 O46 Ni8 130.1(3) . . ?
S2 O48 Ni6 125.3(3) . . ?
O52 O51 O56 106.4(8) . . ?
O52 O51 S6 56.5(6) . . ?
O56 O51 S6 50.3(5) . . ?
O53 O52 O51 126.6(10) . . ?
O53 O52 S6 62.0(6) . . ?
O51 O52 S6 69.1(6) . . ?
O52 O53 S6 63.3(6) . . ?
O52 O53 O54 122.0(10) . . ?
S6 O53 O54 66.6(6) . . ?
O53 O54 O55 111.5(8) . . ?
O53 O54 S6 56.3(5) . . ?
O55 O54 S6 57.1(5) . . ?
O56 O55 S6 60.1(6) . . ?
O56 O55 O54 123.5(9) . . ?
S6 O55 O54 64.3(5) . . ?
O55 O56 S6 68.1(7) . . ?
O55 O56 O51 118.9(10) . . ?
S6 O56 O51 65.4(6) . . ?
O67 O66 O71 131.2(10) . . ?
O67 O66 S1 64.6(6) . . ?
O71 O66 S1 69.3(6) . . ?
O66 O67 S1 61.5(6) . . ?
O66 O67 O68 119.6(9) . . ?
S1 O67 O68 68.2(6) . . ?
O67 O68 O69 106.9(9) . . ?
O67 O68 S1 54.8(5) . . ?
O69 O68 S1 52.8(5) . . ?
O70 O69 S1 68.7(7) . . ?
O70 O69 O68 128.8(10) . . ?
S1 O69 O68 68.0(6) . . ?
O69 O70 S1 63.1(7) . . ?
O69 O70 O71 120.1(9) . . ?
S1 O70 O71 61.5(5) . . ?
O66 O71 S1 56.0(6) . . ?
O66 O71 O70 107.6(9) . . ?
S1 O71 O70 54.7(5) . . ?
C10 N1 C11 106.1(5) . . ?
C10 N1 Ni4 130.3(4) . . ?
C11 N1 Ni4 123.6(4) . . ?
C10 N2 C12 107.1(5) . . ?
C10 N2 C8 127.2(6) . . ?
C12 N2 C8 125.6(6) . . ?
C2 N3 C3 106.5(6) . . ?
C2 N3 C4 126.6(6) . . ?
C3 N3 C4 126.8(6) . . ?
C3 C1 N4 110.5(6) . . ?
C3 C1 H1 124.7 . . ?
N4 C1 H1 124.7 . . ?
C24 N5 C23 106.2(6) . . ?
C24 N5 Ni4 128.8(5) . . ?
C23 N5 Ni4 124.8(5) . . ?
C22 N6 C24 107.4(5) . . ?
C22 N6 C20 126.1(6) . . ?
C24 N6 C20 126.5(6) . . ?
C13 N7 C15 106.7(6) . . ?
C13 N7 C16 127.2(6) . . ?
C15 N7 C16 126.0(6) . . ?
C13 N8 C14 107.4(6) . . ?
C13 N8 Ni5 128.0(5) . . ?
C14 N8 Ni5 124.5(5) . . ?
C27 N9 C25 105.7(6) . . ?
C27 N9 Ni3 130.7(5) . . ?
C25 N9 Ni3 123.4(5) . . ?
C27 N10 C26 107.5(6) . . ?
C27 N10 C28 126.5(6) . . ?
C26 N10 C28 125.9(6) . . ?
C36 N11 C34 106.5(6) . . ?
C36 N11 C32 126.8(6) . . ?
C34 N11 C32 126.6(6) . . ?
C34 N12 C35 105.7(6) . . ?
C34 N12 Ni7 130.0(5) . . ?
C35 N12 Ni7 123.5(5) . . ?
C46 N13 C47 104.7(6) . . ?
C46 N13 Ni3 133.3(5) . . ?
C47 N13 Ni3 121.9(5) . . ?
C46 N14 C48 107.1(6) . . ?
C46 N14 C42 127.6(6) . . ?
C48 N14 C42 125.2(6) . . ?
C39 N15 C37 106.9(6) . . ?
C39 N15 C40 127.0(6) . . ?
C37 N15 C40 126.1(6) . . ?
C37 N16 C38 106.9(6) . . ?
C37 N16 Ni7 128.4(5) . . ?
C38 N16 Ni7 124.1(4) . . ?
C58 N17 C59 106.3(6) . . ?
C58 N17 Ni2 132.7(5) . . ?
C59 N17 Ni2 120.6(5) . . ?
C60 N18 C58 105.2(6) . . ?
C60 N18 C56 127.7(6) . . ?
C58 N18 C56 127.1(5) . . ?
C51 N19 C49 106.7(5) . . ?
C51 N19 C52 126.7(6) . . ?
C49 N19 C52 126.5(6) . . ?
C49 N20 C50 106.7(6) . . ?
C49 N20 Ni6 129.8(5) . . ?
C50 N20 Ni6 123.3(4) . . ?
C70 N21 C71 106.0(5) . . ?
C70 N21 Ni2 131.2(5) . . ?
C71 N21 Ni2 122.8(5) . . ?
C70 N22 C72 108.4(5) . . ?
C70 N22 C69 127.1(5) . . ?
C72 N22 C69 124.5(6) . . ?
C61 N23 C63 107.4(5) . . ?
C61 N23 C65 126.4(6) . . ?
C63 N23 C65 126.0(6) . . ?
C61 N24 C62 106.4(6) . . ?
C61 N24 Ni6 129.4(5) . . ?
C62 N24 Ni6 123.2(4) . . ?
C73 N25 C75 106.6(6) . . ?
C73 N25 Ni9 130.2(5) . . ?
C75 N25 Ni9 122.8(5) . . ?
C73 N26 C74 106.2(6) . . ?
C73 N26 C77 128.4(6) . . ?
C74 N26 C77 125.4(6) . . ?
C82 N27 C83 105.5(7) . . ?
C82 N27 C79 127.7(6) . . ?
C83 N27 C79 126.7(6) . . ?
C82 N28 C84 106.3(7) . . ?
C82 N28 Ni13 127.6(5) . . ?
C84 N28 Ni13 126.1(6) . . ?
C85 N29 C87 106.1(6) . . ?
C85 N29 Ni12 126.9(5) . . ?
C87 N29 Ni12 126.9(5) . . ?
C85 N30 C86 107.5(6) . . ?
C85 N30 C89 126.2(6) . . ?
C86 N30 C89 126.3(6) . . ?
C94 N31 C95 106.4(6) . . ?
C94 N31 C92 127.1(6) . . ?
C95 N31 C92 126.4(6) . . ?
C94 N32 C96 105.8(6) . . ?
C94 N32 Ni15 129.8(5) . . ?
C96 N32 Ni15 124.4(5) . . ?
C98 N33 C97 105.0(6) . . ?
C98 N33 Ni12 128.9(5) . . ?
C97 N33 Ni12 125.8(5) . . ?
C98 N34 C99 107.0(6) . . ?
C98 N34 C100 127.5(6) . . ?
C99 N34 C100 125.5(6) . . ?
C106 N35 C107 106.8(5) . . ?
C106 N35 C102 127.1(5) . . ?
C107 N35 C102 126.0(5) . . ?
C106 N36 C108 105.9(6) . . ?
C106 N36 Ni15 129.6(5) . . ?
C108 N36 Ni15 124.2(4) . . ?
C109 N37 C111 106.7(6) . . ?
C109 N37 Ni11 126.9(5) . . ?
C111 N37 Ni11 125.7(5) . . ?
C109 N38 C110 106.6(5) . . ?
C109 N38 C112 126.9(5) . . ?
C110 N38 C112 126.4(6) . . ?
C118 N39 C120 106.5(5) . . ?
C118 N39 C114 127.2(6) . . ?
C120 N39 C114 126.2(6) . . ?
C118 N40 C119 106.5(6) . . ?
C118 N40 Ni14 130.2(5) . . ?
C119 N40 Ni14 123.2(4) . . ?
C121 N41 C122 106.4(6) . . ?
C121 N41 Ni11 130.7(5) . . ?
C122 N41 Ni11 122.0(4) . . ?
C121 N42 C123 107.3(5) . . ?
C121 N42 C124 127.1(6) . . ?
C123 N42 C124 125.6(6) . . ?
C130 N43 C131 106.5(6) . . ?
C130 N43 C126 127.3(5) . . ?
C131 N43 C126 126.0(6) . . ?
C130 N44 C132 106.3(6) . . ?
C130 N44 Ni14 127.3(5) . . ?
C132 N44 Ni14 125.7(5) . . ?
C133 N45 C135 106.6(6) . . ?
C133 N45 Ni9 128.9(5) . . ?
C135 N45 Ni9 123.9(4) . . ?
C133 N46 C134 106.9(6) . . ?
C133 N46 C137 126.6(6) . . ?
C134 N46 C137 126.6(6) . . ?
C142 N47 C143 106.4(6) . . ?
C142 N47 C141 128.1(6) . . ?
C143 N47 C141 125.5(6) . . ?
C142 N48 C144 105.7(6) . . ?
C142 N48 Ni13 131.2(5) . . ?
C144 N48 Ni13 122.4(5) . . ?
C2 N4 C1 106.6(6) . . ?
C2 N4 Ni5 131.3(5) . . ?
C1 N4 Ni5 121.7(5) . . ?
N4 C2 N3 110.3(6) . . ?
N4 C2 H2 124.9 . . ?
N3 C2 H2 124.9 . . ?
C1 C3 N3 106.1(6) . . ?
C1 C3 H3 127.0 . . ?
N3 C3 H3 127.0 . . ?
C5 C4 C9 120.7(6) . . ?
C5 C4 N3 119.7(6) . . ?
C9 C4 N3 119.6(6) . . ?
C6 C5 C4 119.2(6) . . ?
C6 C5 H5 120.4 . . ?
C4 C5 H5 120.4 . . ?
C5 C6 C7 122.2(6) . . ?
C5 C6 H6 118.9 . . ?
C7 C6 H6 118.9 . . ?
C8 C7 C6 118.3(6) . . ?
C8 C7 H7 120.9 . . ?
C6 C7 H7 120.9 . . ?
C7 C8 C9 121.0(6) . . ?
C7 C8 N2 119.2(6) . . ?
C9 C8 N2 119.8(6) . . ?
C4 C9 C8 118.6(6) . . ?
C4 C9 H9 120.7 . . ?
C8 C9 H9 120.7 . . ?
N1 C10 N2 110.8(6) . . ?
N1 C10 H10 124.6 . . ?
N2 C10 H10 124.6 . . ?
C12 C11 N1 109.7(6) . . ?
C12 C11 H11 125.2 . . ?
N1 C11 H11 125.2 . . ?
C11 C12 N2 106.4(6) . . ?
C11 C12 H12 126.8 . . ?
N2 C12 H12 126.8 . . ?
N8 C13 N7 110.2(6) . . ?
N8 C13 H13 124.9 . . ?
N7 C13 H13 124.9 . . ?
N8 C14 C15 109.9(6) . . ?
N8 C14 H14 125.0 . . ?
C15 C14 H14 125.0 . . ?
C14 C15 N7 105.7(6) . . ?
C14 C15 H15 127.2 . . ?
N7 C15 H15 127.2 . . ?
C21 C16 C17 120.1(7) . . ?
C21 C16 N7 120.4(6) . . ?
C17 C16 N7 119.5(6) . . ?
C18 C17 C16 120.3(7) . . ?
C18 C17 H17 119.8 . . ?
C16 C17 H17 119.8 . . ?
C17 C18 C19 121.1(6) . . ?
C17 C18 H18 119.5 . . ?
C19 C18 H18 119.5 . . ?
C18 C19 C20 117.7(7) . . ?
C18 C19 H19 121.1 . . ?
C20 C19 H19 121.1 . . ?
C21 C20 C19 122.0(6) . . ?
C21 C20 N6 120.2(6) . . ?
C19 C20 N6 117.8(6) . . ?
C20 C21 C16 118.8(6) . . ?
C20 C21 H21 120.6 . . ?
C16 C21 H21 120.6 . . ?
C23 C22 N6 106.5(6) . . ?
C23 C22 H22 126.7 . . ?
N6 C22 H22 126.7 . . ?
C22 C23 N5 109.5(6) . . ?
C22 C23 H23 125.2 . . ?
N5 C23 H23 125.2 . . ?
N5 C24 N6 110.2(6) . . ?
N5 C24 H24 124.9 . . ?
N6 C24 H24 124.9 . . ?
C26 C25 N9 110.5(6) . . ?
C26 C25 H25 124.7 . . ?
N9 C25 H25 124.7 . . ?
C25 C26 N10 105.2(6) . . ?
C25 C26 H26 127.4 . . ?
N10 C26 H26 127.4 . . ?
N9 C27 N10 110.9(7) . . ?
N9 C27 H27 124.5 . . ?
N10 C27 H27 124.5 . . ?
C29 C28 N10 120.0(7) . . ?
C29 C28 C33 119.9(7) . . ?
N10 C28 C33 120.0(6) . . ?
C30 C29 C28 119.0(7) . . ?
C30 C29 H29 120.5 . . ?
C28 C29 H29 120.5 . . ?
C29 C30 C31 121.4(7) . . ?
C29 C30 H30 119.3 . . ?
C31 C30 H30 119.3 . . ?
C30 C31 C32 118.4(7) . . ?
C30 C31 H31 120.8 . . ?
C32 C31 H31 120.8 . . ?
C33 C32 C31 122.0(7) . . ?
C33 C32 N11 120.1(6) . . ?
C31 C32 N11 117.9(7) . . ?
C32 C33 C28 119.1(6) . . ?
C32 C33 H33 120.5 . . ?
C28 C33 H33 120.4 . . ?
N12 C34 N11 110.5(6) . . ?
N12 C34 H34 124.8 . . ?
N11 C34 H34 124.8 . . ?
C36 C35 N12 110.5(7) . . ?
C36 C35 H35 124.7 . . ?
N12 C35 H35 124.7 . . ?
C35 C36 N11 106.8(6) . . ?
C35 C36 H36 126.6 . . ?
N11 C36 H36 126.6 . . ?
N16 C37 N15 109.7(6) . . ?
N16 C37 H37 125.1 . . ?
N15 C37 H37 125.1 . . ?
C39 C38 N16 109.7(6) . . ?
C39 C38 H38 125.2 . . ?
N16 C38 H38 125.2 . . ?
C38 C39 N15 106.8(6) . . ?
C38 C39 H39 126.6 . . ?
N15 C39 H39 126.6 . . ?
C41 C40 C45 120.4(6) . . ?
C41 C40 N15 120.2(6) . . ?
C45 C40 N15 119.3(6) . . ?
C40 C41 C42 119.4(6) . . ?
C40 C41 H41 120.3 . . ?
C42 C41 H41 120.3 . . ?
C43 C42 C41 120.1(7) . . ?
C43 C42 N14 119.7(6) . . ?
C41 C42 N14 120.2(6) . . ?
C44 C43 C42 119.8(6) . . ?
C44 C43 H43 120.1 . . ?
C42 C43 H43 120.1 . . ?
C45 C44 C43 120.7(7) . . ?
C45 C44 H44 119.4 . . ?
C43 C44 H44 119.9 . . ?
C44 C45 C40 119.5(7) . . ?
C44 C45 H45 120.3 . . ?
C40 C45 H45 120.3 . . ?
N13 C46 N14 111.1(6) . . ?
N13 C46 H46 124.4 . . ?
N14 C46 H46 124.4 . . ?
C48 C47 N13 111.0(6) . . ?
C48 C47 H47 124.5 . . ?
N13 C47 H47 124.5 . . ?
C47 C48 N14 106.1(6) . . ?
C47 C48 H48 127.0 . . ?
N14 C48 H48 127.0 . . ?
N20 C49 N19 109.9(6) . . ?
N20 C49 H49 125.0 . . ?
N19 C49 H49 125.0 . . ?
C51 C50 N20 110.2(6) . . ?
C51 C50 H50 124.9 . . ?
N20 C50 H50 124.9 . . ?
C50 C51 N19 106.6(6) . . ?
C50 C51 H51 126.7 . . ?
N19 C51 H51 126.7 . . ?
C57 C52 C53 121.4(6) . . ?
C57 C52 N19 120.2(6) . . ?
C53 C52 N19 118.4(6) . . ?
C54 C53 C52 117.8(6) . . ?
C54 C53 H53 121.1 . . ?
C52 C53 H53 121.1 . . ?
C55 C54 C53 122.4(6) . . ?
C55 C54 H54 118.7 . . ?
C53 C54 H54 118.9 . . ?
C54 C55 C56 118.6(6) . . ?
C54 C55 H55 120.7 . . ?
C56 C55 H55 120.7 . . ?
C57 C56 N18 121.0(6) . . ?
C57 C56 C55 120.4(6) . . ?
N18 C56 C55 118.6(6) . . ?
C52 C57 C56 119.4(6) . . ?
C52 C57 H57 120.3 . . ?
C56 C57 H57 120.3 . . ?
N17 C58 N18 111.4(6) . . ?
N17 C58 H58 124.3 . . ?
N18 C58 H58 124.3 . . ?
C60 C59 N17 109.0(6) . . ?
C60 C59 H59 125.8 . . ?
N17 C59 H59 125.2 . . ?
C59 C60 N18 108.0(7) . . ?
C59 C60 H60 126.0 . . ?
N18 C60 H60 126.0 . . ?
N24 C61 N23 110.5(6) . . ?
N24 C61 H61 124.8 . . ?
N23 C61 H61 124.8 . . ?
C63 C62 N24 109.7(6) . . ?
C63 C62 H62 125.1 . . ?
N24 C62 H62 125.1 . . ?
C62 C63 N23 106.0(6) . . ?
C62 C63 H63 127.0 . . ?
N23 C63 H63 127.0 . . ?
C65 C64 C69 117.4(6) . . ?
C65 C64 H64 121.3 . . ?
C69 C64 H64 121.3 . . ?
C64 C65 C66 122.7(6) . . ?
C64 C65 N23 118.0(6) . . ?
C66 C65 N23 119.3(6) . . ?
C65 C66 C67 118.6(6) . . ?
C65 C66 H66 120.7 . . ?
C67 C66 H66 120.7 . . ?
C68 C67 C66 120.6(6) . . ?
C68 C67 H67 119.6 . . ?
C66 C67 H67 119.8 . . ?
C69 C68 C67 118.3(6) . . ?
C69 C68 H68 120.8 . . ?
C67 C68 H68 120.8 . . ?
C68 C69 C64 122.3(6) . . ?
C68 C69 N22 119.5(6) . . ?
C64 C69 N22 118.2(6) . . ?
N21 C70 N22 110.2(6) . . ?
N21 C70 H70 124.9 . . ?
N22 C70 H70 124.9 . . ?
C72 C71 N21 109.7(6) . . ?
C72 C71 H71 125.3 . . ?
N21 C71 H71 125.0 . . ?
C71 C72 N22 105.7(6) . . ?
C71 C72 H72 127.2 . . ?
N22 C72 H72 127.2 . . ?
N25 C73 N26 111.3(6) . . ?
N25 C73 H73 124.4 . . ?
N26 C73 H73 124.4 . . ?
C75 C74 N26 106.3(6) . . ?
C75 C74 H74 126.9 . . ?
N26 C74 H74 126.9 . . ?
C74 C75 N25 109.6(6) . . ?
C74 C75 H75 125.2 . . ?
N25 C75 H75 125.2 . . ?
C81 C76 C77 120.0(8) . . ?
C81 C76 H76 120.0 . . ?
C77 C76 H76 120.0 . . ?
C78 C77 C76 120.1(7) . . ?
C78 C77 N26 119.9(6) . . ?
C76 C77 N26 120.0(7) . . ?
C77 C78 C79 119.5(6) . . ?
C77 C78 H78 120.3 . . ?
C79 C78 H78 120.3 . . ?
C80 C79 C78 120.1(7) . . ?
C80 C79 N27 119.9(7) . . ?
C78 C79 N27 120.0(6) . . ?
C79 C80 C81 119.9(7) . . ?
C79 C80 H80 120.0 . . ?
C81 C80 H80 120.0 . . ?
C76 C81 C80 120.3(7) . . ?
C76 C81 H81 119.8 . . ?
C80 C81 H81 119.8 . . ?
N28 C82 N27 111.8(6) . . ?
N28 C82 H82 124.1 . . ?
N27 C82 H82 124.1 . . ?
C84 C83 N27 107.4(7) . . ?
C84 C83 H83 126.3 . . ?
N27 C83 H83 126.3 . . ?
C83 C84 N28 109.1(7) . . ?
C83 C84 H84 125.5 . . ?
N28 C84 H84 125.5 . . ?
N29 C85 N30 110.6(6) . . ?
N29 C85 H85 124.8 . . ?
N30 C85 H85 124.6 . . ?
C87 C86 N30 106.3(7) . . ?
C87 C86 H86 126.8 . . ?
N30 C86 H86 126.8 . . ?
C86 C87 N29 109.5(7) . . ?
C86 C87 H87 125.2 . . ?
N29 C87 H87 125.2 . . ?
C92 C88 C89 118.8(6) . . ?
C92 C88 H88 120.6 . . ?
C89 C88 H88 120.6 . . ?
C90 C89 C88 120.9(7) . . ?
C90 C89 N30 118.7(7) . . ?
C88 C89 N30 120.4(6) . . ?
C89 C90 C91 119.0(7) . . ?
C89 C90 H90 120.5 . . ?
C91 C90 H90 120.5 . . ?
C93 C91 C90 120.4(6) . . ?
C93 C91 H91 119.8 . . ?
C90 C91 H91 119.8 . . ?
C88 C92 C93 121.3(7) . . ?
C88 C92 N31 120.0(6) . . ?
C93 C92 N31 118.7(7) . . ?
C92 C93 C91 119.4(7) . . ?
C92 C93 H93 120.3 . . ?
C91 C93 H93 120.3 . . ?
N32 C94 N31 110.4(6) . . ?
N32 C94 H94 124.8 . . ?
N31 C94 H94 124.8 . . ?
C96 C95 N31 106.9(6) . . ?
C96 C95 H95 126.5 . . ?
N31 C95 H95 126.5 . . ?
C95 C96 N32 110.4(6) . . ?
C95 C96 H96 124.8 . . ?
N32 C96 H96 124.8 . . ?
C99 C97 N33 109.7(6) . . ?
C99 C97 H97 125.1 . . ?
N33 C97 H97 125.1 . . ?
N33 C98 N34 111.7(6) . . ?
N33 C98 H98 124.2 . . ?
N34 C98 H98 124.2 . . ?
C97 C99 N34 106.6(6) . . ?
C97 C99 H99 126.7 . . ?
N34 C99 H99 126.7 . . ?
C105 C100 C101 121.5(6) . . ?
C105 C100 N34 119.3(6) . . ?
C101 C100 N34 119.3(6) . . ?
C102 C101 C100 118.3(6) . . ?
C102 C101 H101 120.8 . . ?
C100 C101 H101 120.8 . . ?
C103 C102 C101 120.7(6) . . ?
C103 C102 N35 119.6(6) . . ?
C101 C102 N35 119.7(6) . . ?
C102 C103 C104 119.4(6) . . ?
C102 C103 H103 120.3 . . ?
C104 C103 H103 120.3 . . ?
C105 C104 C103 121.6(6) . . ?
C105 C104 H104 119.2 . . ?
C103 C104 H104 119.2 . . ?
C104 C105 C100 118.4(6) . . ?
C104 C105 H105 120.8 . . ?
C100 C105 H105 120.8 . . ?
N36 C106 N35 111.5(6) . . ?
N36 C106 H106 124.2 . . ?
N35 C106 H106 124.2 . . ?
C108 C107 N35 105.3(6) . . ?
C108 C107 H107 127.4 . . ?
N35 C107 H107 127.4 . . ?
C107 C108 N36 110.4(6) . . ?
C107 C108 H108 124.8 . . ?
N36 C108 H108 124.8 . . ?
N37 C109 N38 111.0(6) . . ?
N37 C109 H109 124.5 . . ?
N38 C109 H109 124.5 . . ?
C111 C110 N38 106.1(6) . . ?
C111 C110 H110 127.0 . . ?
N38 C110 H110 127.0 . . ?
C110 C111 N37 109.6(6) . . ?
C110 C111 H111 125.2 . . ?
N37 C111 H111 125.2 . . ?
C117 C112 C113 120.3(6) . . ?
C117 C112 N38 119.8(6) . . ?
C113 C112 N38 119.9(6) . . ?
C114 C113 C112 119.1(6) . . ?
C114 C113 H113 120.4 . . ?
C112 C113 H113 120.4 . . ?
C113 C114 C115 121.5(6) . . ?
C113 C114 N39 119.6(6) . . ?
C115 C114 N39 118.9(6) . . ?
C116 C115 C114 118.3(6) . . ?
C116 C115 H115 120.8 . . ?
C114 C115 H115 120.8 . . ?
C117 C116 C115 120.8(6) . . ?
C117 C116 H116 119.6 . . ?
C115 C116 H116 119.6 . . ?
C116 C117 C112 120.0(6) . . ?
C116 C117 H117 120.0 . . ?
C112 C117 H117 120.0 . . ?
N40 C118 N39 110.3(6) . . ?
N40 C118 H118 124.9 . . ?
N39 C118 H118 124.9 . . ?
C120 C119 N40 109.6(6) . . ?
C120 C119 H119 125.2 . . ?
N40 C119 H119 125.2 . . ?
C119 C120 N39 107.1(6) . . ?
C119 C120 H120 126.5 . . ?
N39 C120 H120 126.5 . . ?
N41 C121 N42 110.3(6) . . ?
N41 C121 H121 124.8 . . ?
N42 C121 H121 124.8 . . ?
C123 C122 N41 110.2(6) . . ?
C123 C122 H122 124.9 . . ?
N41 C122 H122 124.9 . . ?
C122 C123 N42 105.8(6) . . ?
C122 C123 H123 127.1 . . ?
N42 C123 H123 127.1 . . ?
C129 C124 C125 120.8(6) . . ?
C129 C124 N42 119.8(6) . . ?
C125 C124 N42 119.3(6) . . ?
C126 C125 C124 118.7(6) . . ?
C126 C125 H125 120.6 . . ?
C124 C125 H125 120.6 . . ?
C127 C126 C125 120.8(6) . . ?
C127 C126 N43 119.3(6) . . ?
C125 C126 N43 119.9(6) . . ?
C128 C127 C126 118.9(6) . . ?
C128 C127 H127 120.5 . . ?
C126 C127 H127 120.5 . . ?
C129 C128 C127 121.4(7) . . ?
C129 C128 H128 119.3 . . ?
C127 C128 H128 119.3 . . ?
C128 C129 C124 119.3(7) . . ?
C128 C129 H129 120.4 . . ?
C124 C129 H129 120.4 . . ?
N44 C130 N43 111.0(6) . . ?
N44 C130 H130 124.5 . . ?
N43 C130 H130 124.5 . . ?
C132 C131 N43 105.7(6) . . ?
C132 C131 H131 127.1 . . ?
N43 C131 H131 127.1 . . ?
C131 C132 N44 110.5(6) . . ?
C131 C132 H132 124.8 . . ?
N44 C132 H132 124.8 . . ?
N45 C133 N46 110.6(6) . . ?
N45 C133 H133 124.7 . . ?
N46 C133 H133 124.7 . . ?
C135 C134 N46 106.7(6) . . ?
C135 C134 H134 126.7 . . ?
N46 C134 H134 126.7 . . ?
C134 C135 N45 109.2(6) . . ?
C134 C135 H135 125.4 . . ?
N45 C135 H135 125.4 . . ?
C137 C136 C141 118.4(6) . . ?
C137 C136 H136 120.8 . . ?
C141 C136 H136 120.8 . . ?
C136 C137 C138 121.6(6) . . ?
C136 C137 N46 120.2(6) . . ?
C138 C137 N46 118.2(6) . . ?
C139 C138 C137 118.9(7) . . ?
C139 C138 H138 120.6 . . ?
C137 C138 H138 120.6 . . ?
C138 C139 C140 121.6(7) . . ?
C138 C139 H139 119.2 . . ?
C140 C139 H139 119.2 . . ?
C141 C140 C139 118.2(7) . . ?
C141 C140 H140 120.9 . . ?
C139 C140 H140 120.9 . . ?
C136 C141 C140 121.2(7) . . ?
C136 C141 N47 119.7(6) . . ?
C140 C141 N47 119.2(6) . . ?
N48 C142 N47 111.8(6) . . ?
N48 C142 H142 124.1 . . ?
N47 C142 H142 124.1 . . ?
C144 C143 N47 106.4(6) . . ?
C144 C143 H143 126.8 . . ?
N47 C143 H143 126.8 . . ?
C143 C144 N48 109.7(6) . . ?
C143 C144 H144 125.2 . . ?
N48 C144 H144 125.2 . . ?

_refine_diff_density_max         1.751
_refine_diff_density_min         -1.048
_refine_diff_density_rms         0.109

_shelxl_version_number           2013-4


# start Validation Reply Form
_vrf_PLAT043_I                   
;
PROBLEM: Calculated and Reported Mol. Weight Differ by ..      99.00 Check
RESPONSE: In this complex, there are many coordinated solvents as well as 
free solvent molecules. However, limitedto the diffraction data the attached 
hydrogen atoms can not be found from the electronic density maps. Therefore, 
the calculated molecular weigh has a little difference from the reported one. 
;

_vrf_PLAT220_I                   
;
PROBLEM: Large Non-Solvent  O     Ueq(max)/Ueq(min) Range        6.4 Ratio
         
RESPONSE: Though we tried our best to collect the diffration data of this 
complex, the final data  is not high-quality.  Additionally, in this complex 
several sulfate groups are disordered. Thus, some Non-Solvent O atoms may 
have Large Ueq(max)/Ueq(min) values.
;
_vrf_PLAT306_I                   
;
PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) .......        O72 Check 
RESPONSE: In this complex, there are many coordinated solvents as well as 
free solvent molecules. However, limitedto the diffraction data the attached 
hydrogen atoms can not be found from the electronic density maps.
;
_vrf_PLAT420_I                   
;
PROBLEM: D-H Without Acceptor       O30    -   H30A   ...     Please Check  
         
RESPONSE: Though we carefully check the neighbour atoms around H atoms we 
can not find the suitable hydrogen bond acceptor.
;

# end Validation Reply Form


_database_code_depnum_ccdc_archive 'CCDC 1011630'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_exp_5778

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C161 H363 N48 Ni16 O146 S8'
_chemical_formula_weight         6503.81

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'
N N 0.0311 0.0180 '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'
Ni Ni -3.0029 0.5091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

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

_cell_length_a                   20.55910(10)
_cell_length_b                   35.0164(2)
_cell_length_c                   39.4400(2)
_cell_angle_alpha                90
_cell_angle_beta                 91.3010(10)
_cell_angle_gamma                90
_cell_volume                     28385.8(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    53782
_cell_measurement_theta_min      0.75092
_cell_measurement_theta_max      1.00000

_exptl_crystal_description       prism
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.522
_exptl_crystal_F_000             13636
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_exptl_absorpt_coefficient_mu    2.583
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.75092
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.5594
_diffrn_reflns_number            118875
_diffrn_reflns_av_unetI/netI     0.0347
_diffrn_reflns_av_R_equivalents  0.0268
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -42
_diffrn_reflns_limit_k_max       43
_diffrn_reflns_limit_l_min       -48
_diffrn_reflns_limit_l_max       47
_diffrn_reflns_theta_min         3.316
_diffrn_reflns_theta_max         73.580
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             55711
_reflns_number_gt                46658
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1124P)²+130.1946P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         55711
_refine_ls_number_parameters     3594
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0794
_refine_ls_R_factor_gt           0.0674
_refine_ls_wR_factor_ref         0.2074
_refine_ls_wR_factor_gt          0.1949
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_restrained_S_all      1.038
_refine_ls_shift/su_max          0.013
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.24031(3) 0.33770(2) 0.69562(2) 0.01599(14) Uani 1 1 d . . . . .
Ni2 Ni 0.36016(3) 0.37958(2) 0.67523(2) 0.01614(14) Uani 1 1 d . . . . .
Ni3 Ni 0.33323(3) 0.36645(2) 0.75242(2) 0.01471(14) Uani 1 1 d . . . . .
Ni4 Ni 0.37394(3) 0.29868(2) 0.70772(2) 0.01594(14) Uani 1 1 d . . . . .
Ni5 Ni 0.79560(3) 0.43584(2) 0.80656(2) 0.01338(13) Uani 1 1 d . . . . .
Ni6 Ni 0.81175(3) 0.45319(2) 0.72972(2) 0.01401(14) Uani 1 1 d . . . . .
Ni7 Ni 0.83552(3) 0.37122(2) 0.75802(2) 0.01389(14) Uani 1 1 d . . . . .
Ni8 Ni 0.93128(3) 0.43798(2) 0.77302(2) 0.01359(14) Uani 1 1 d . . . . .
Ni9 Ni 1.11014(3) 0.28265(2) 0.59109(2) 0.02024(15) Uani 1 1 d . . . . .
Ni10 Ni 1.04817(3) 0.20317(2) 0.58070(2) 0.01680(14) Uani 1 1 d . . . . .
Ni11 Ni 0.96098(3) 0.27606(2) 0.57970(2) 0.01543(14) Uani 1 1 d . . . . .
Ni12 Ni 1.05404(3) 0.26099(2) 0.52070(2) 0.01891(15) Uani 1 1 d . . . . .
Ni13 Ni 0.60948(3) 0.12826(2) 0.45797(2) 0.01523(14) Uani 1 1 d . . . . .
Ni14 Ni 0.70069(3) 0.05682(2) 0.45551(2) 0.01531(14) Uani 1 1 d . . . . .
Ni15 Ni 0.70367(3) 0.11711(2) 0.39789(2) 0.01466(14) Uani 1 1 d . . . . .
Ni16 Ni 0.58616(3) 0.06544(2) 0.40275(2) 0.01519(14) Uani 1 1 d . . . . .
S1 S 0.22430(5) 0.39540(3) 0.63007(3) 0.0196(2) Uani 1 1 d . . . . .
S2 S 0.93694(5) 0.51135(3) 0.72581(2) 0.01771(19) Uani 1 1 d . . . . .
S3 S 0.58540(5) 0.38514(3) 0.73701(3) 0.0203(2) Uani 1 1 d . . . . .
S4 S 0.02443(4) 0.28386(3) 0.70176(2) 0.01683(19) Uani 1 1 d . . . . .
S5 S 0.61460(4) 0.10041(3) 0.33001(2) 0.01632(19) Uani 1 1 d . . . . .
S6 S 0.85092(5) 0.17113(3) 0.49725(2) 0.01751(19) Uani 1 1 d . . . . .
S7 S 1.25520(7) 0.24417(5) 0.60747(4) 0.0427(3) Uani 1 1 d . . . . .
S8 S 0.44232(5) 0.04506(3) 0.42788(2) 0.0188(2) Uani 1 1 d . . . . .
O1 O 0.29484(13) 0.31551(8) 0.73499(7) 0.0169(5) Uani 1 1 d . . . . .
O2 O 0.28675(13) 0.38556(8) 0.70903(7) 0.0161(5) Uani 1 1 d . . . . .
O3 O 0.40395(12) 0.35417(8) 0.71734(7) 0.0157(5) Uani 1 1 d . . . . .
O4 O 0.32097(13) 0.32527(8) 0.67001(7) 0.0177(6) Uani 1 1 d . . . . .
O5 O 0.31636(15) 0.24613(9) 0.69879(8) 0.0245(6) Uani 1 1 d . . . . .
O6 O 0.19480(13) 0.28521(9) 0.68638(8) 0.0208(6) Uani 1 1 d . . . . .
O7 O 0.16097(13) 0.35615(9) 0.72398(7) 0.0194(6) Uani 1 1 d . . . . .
O8 O 0.24482(13) 0.36959(9) 0.78064(7) 0.0221(6) Uani 1 1 d . . . . .
O9 O 0.29588(14) 0.39769(9) 0.63347(7) 0.0220(6) Uani 1 1 d . . . . .
O10 O 0.19907(13) 0.36405(9) 0.65169(7) 0.0202(6) Uani 1 1 d . . . . .
O11 O 0.19498(15) 0.43200(9) 0.64083(9) 0.0272(7) Uani 1 1 d . . . . .
O12 O 0.20509(16) 0.38770(10) 0.59456(8) 0.0279(7) Uani 1 1 d . . . . .
O13 O 0.76598(12) 0.41376(7) 0.76003(7) 0.0137(5) Uani 1 1 d . . . . .
O14 O 0.87480(13) 0.40068(8) 0.79900(7) 0.0146(5) Uani 1 1 d . . . . .
O15 O 0.84946(13) 0.47005(8) 0.77650(7) 0.0147(5) Uani 1 1 d . . . . .
O16 O 0.88428(13) 0.41402(8) 0.73319(7) 0.0149(5) Uani 1 1 d . . . . .
O17 O 0.92246(14) 0.33689(9) 0.76275(8) 0.0215(6) Uani 1 1 d . . . . .
O18 O 0.85120(14) 0.46238(9) 0.84802(7) 0.0196(6) Uani 1 1 d . . . . .
O19 O 1.00679(13) 0.40005(8) 0.76263(7) 0.0174(6) Uani 1 1 d . . . . .
O20 O 0.97516(13) 0.46163(8) 0.81685(7) 0.0168(5) Uani 1 1 d . . . . .
O21 O 0.88043(14) 0.49395(8) 0.70738(7) 0.0191(6) Uani 1 1 d . . . . .
O22 O 0.97547(13) 0.48073(8) 0.74319(7) 0.0182(6) Uani 1 1 d . . . . .
O23 O 0.97859(15) 0.53104(9) 0.70164(8) 0.0252(6) Uani 1 1 d . . . . .
O24 O 0.91370(14) 0.53909(8) 0.75124(8) 0.0212(6) Uani 1 1 d . . . . .
O25 O 0.00966(14) 0.31496(8) 0.67718(7) 0.0198(6) Uani 1 1 d . . . . .
O26 O 0.08099(15) 0.29554(10) 0.72330(8) 0.0251(7) Uani 1 1 d . . . . .
O27 O -0.03152(15) 0.27711(9) 0.72297(8) 0.0247(6) Uani 1 1 d . . . . .
O28 O 0.04153(17) 0.24914(10) 0.68292(8) 0.0304(7) Uani 1 1 d . . . . .
O29 O 0.98557(13) 0.23156(8) 0.54779(7) 0.0163(5) Uani 1 1 d . . . . .
O30 O 1.03524(13) 0.25198(8) 0.60921(7) 0.0181(6) Uani 1 1 d . . . . .
O31 O 1.04006(13) 0.30142(8) 0.55772(7) 0.0190(6) Uani 1 1 d . . . . .
O32 O 1.11428(13) 0.23892(9) 0.55807(7) 0.0203(6) Uani 1 1 d . . . . .
O33 O 1.13489(17) 0.29585(11) 0.50496(9) 0.0355(8) Uani 1 1 d . . . . .
O34 O 0.94787(14) 0.32238(9) 0.61424(7) 0.0203(6) Uani 1 1 d . . . . .
O35 O 1.09815(15) 0.32559(9) 0.62574(8) 0.0237(6) Uani 1 1 d . . . . .
O36 O 1.18610(15) 0.31572(10) 0.56956(8) 0.0301(7) Uani 1 1 d . . . . .
O37 O 1.1829(9) 0.2108(6) 0.6241(5) 0.0387(7) Uani 0.2 1 d . . P . .
O38 O 1.1861(2) 0.25532(14) 0.62180(12) 0.0387(7) Uani 0.8 1 d . . P . .
O39 O 1.24636(18) 0.22155(12) 0.57661(10) 0.0387(7) Uani 1 1 d . . . . .
O40 O 1.29285(17) 0.27930(12) 0.60024(10) 0.0386(9) Uani 1 1 d . . . . .
O41 O 1.2893(2) 0.22114(14) 0.63382(11) 0.0485(10) Uani 1 1 d . . . . .
O42 O 0.70624(13) 0.11560(8) 0.45030(7) 0.0154(5) Uani 1 1 d . . . . .
O43 O 0.60160(13) 0.06894(8) 0.45433(7) 0.0163(5) Uani 1 1 d . . . . .
O44 O 0.60427(13) 0.12200(8) 0.40672(7) 0.0164(5) Uani 1 1 d . . . . .
O45 O 0.68407(13) 0.06081(8) 0.40429(7) 0.0160(5) Uani 1 1 d . . . . .
O46 O 0.67391(17) -0.00253(9) 0.45219(8) 0.0275(7) Uani 1 1 d . . . . .
O47 O 0.50348(14) 0.13318(9) 0.46098(8) 0.0239(6) Uani 1 1 d . . . . .
O48 O 0.58035(15) 0.00624(9) 0.39759(8) 0.0238(6) Uani 1 1 d . . . . .
O49 O 0.68062(13) 0.10826(9) 0.34415(7) 0.0185(6) Uani 1 1 d . . . . .
O50 O 0.57360(14) 0.13508(9) 0.33090(7) 0.0204(6) Uani 1 1 d . . . . .
O51 O 0.58216(13) 0.06960(9) 0.34955(7) 0.0185(6) Uani 1 1 d . . . . .
O52 O 0.62048(14) 0.08753(9) 0.29460(7) 0.0201(6) Uani 1 1 d . . . . .
O53 O 0.48403(14) 0.06682(9) 0.40389(7) 0.0197(6) Uani 1 1 d . . . . .
O54 O 0.46143(15) 0.00444(9) 0.42763(8) 0.0258(7) Uani 1 1 d . . . . .
O55 O 0.45245(16) 0.06054(10) 0.46242(8) 0.0273(7) Uani 1 1 d . . . . .
O56 O 0.37400(14) 0.04926(9) 0.41687(7) 0.0220(6) Uani 1 1 d . . . . .
O57 O 0.87612(17) 0.18545(12) 0.46446(9) 0.0360(8) Uani 1 1 d . . . . .
O58 O 0.88306(18) 0.13405(11) 0.50724(11) 0.0252(8) Uani 0.8 1 d . . P . .
O59 O 0.9052(11) 0.1734(7) 0.5184(6) 0.053(6) Uani 0.2 1 d . . P . .
O60 O 0.86535(17) 0.19903(10) 0.52414(9) 0.0186(7) Uani 0.8 1 d . . P . .
O61 O 0.7971(10) 0.1979(7) 0.5129(7) 0.055(6) Uani 0.2 1 d . . P . .
O62 O 0.78046(17) 0.16418(11) 0.49420(9) 0.0197(7) Uani 0.8 1 d . . P . .
O63 O 0.8213(12) 0.1378(6) 0.4882(5) 0.047(5) Uani 0.2 1 d . . P . .
O64 O 0.6485(4) 0.3733(2) 0.7489(2) 0.0370(17) Uani 0.5 1 d . . P . .
O65 O 0.6299(2) 0.40151(15) 0.76152(13) 0.0139(10) Uani 0.5 1 d . . P . .
O66 O 0.5594(4) 0.4102(2) 0.7689(2) 0.0441(19) Uani 0.5 1 d . . P . .
O67 O 0.5185(2) 0.38659(15) 0.74552(13) 0.0113(10) Uani 0.5 1 d . . P . .
O68 O 0.5378(4) 0.3552(2) 0.7335(2) 0.0404(18) Uani 0.5 1 d . . P . .
O69 O 0.6042(3) 0.34264(15) 0.73177(15) 0.0179(11) Uani 0.5 1 d . . P . .
O70 O 0.59190(19) 0.40692(13) 0.70486(10) 0.0464(10) Uani 1 1 d . . . . .
O71 O 0.3937(3) 0.69100(18) 0.78418(19) 0.091(2) Uani 1 1 d . . . . .
O72 O 0.2964(9) 0.6898(5) 0.7316(6) 0.149(9) Uani 0.5 1 d . . P . .
O73 O 0.2960(3) 0.64266(19) 0.8003(2) 0.101(2) Uani 1 1 d . . . . .
O74 O 0.7307(2) 0.93595(12) 0.48012(10) 0.0462(10) Uani 1 1 d . . . . .
O76 O 0.7022(3) 0.69769(18) 0.77447(15) 0.0804(17) Uani 1 1 d . . . . .
O77 O 0.7039(8) 0.7391(3) 0.7625(2) 0.201(7) Uani 1 1 d . . . . .
O78 O 0.3114(4) 0.5984(3) 0.6967(3) 0.137(4) Uani 1 1 d . . . . .
O79 O 0.5654(6) 0.6976(3) 0.7715(3) 0.140(4) Uani 1 1 d . . . . .
O80 O 0.4697(3) 0.74552(16) 0.67958(15) 0.0688(14) Uani 1 1 d . . . . .
O81 O 0.5289(6) 0.7646(4) 0.6700(5) 0.238(9) Uani 1 1 d . . . . .
O82 O 0.5300(6) 0.6874(3) 0.5902(3) 0.183(6) Uani 1 1 d . . . . .
O83 O 0.4453(2) 0.94686(11) 0.37838(9) 0.0392(9) Uani 1 1 d . . . . .
O84 O 0.5907(12) 0.6239(6) 0.5779(8) 0.384(17) Uani 1 1 d . . . . .
O85 O 0.6279(4) 0.7179(5) 0.4548(2) 0.211(8) Uani 1 1 d . . . . .
O86 O 0.5437(3) 0.8391(2) 0.41781(18) 0.0897(19) Uani 1 1 d . . . . .
O87 O 0.5978(7) 0.8248(4) 0.4011(5) 0.263(10) Uani 1 1 d . . . . .
O88 O 0.81455(19) 0.52374(10) 0.65346(9) 0.0358(8) Uani 1 1 d . . . . .
O89 O 0.6665(4) 0.9159(3) 0.3678(2) 0.124(3) Uani 1 1 d . . . . .
O90 O 0.9164(2) 0.58504(14) 0.57978(12) 0.0564(11) Uani 1 1 d . . . . .
O91 O 0.7659(11) 0.5742(5) 0.5067(4) 0.286(10) Uani 1 1 d . . . . .
O92 O 0.7280(14) 0.5027(9) 0.5323(8) 0.402(15) Uiso 1 1 d . . . . .
O93 O 0.4871(14) 0.5488(10) 0.5159(8) 0.231(15) Uani 0.5 1 d . . P . .
O94 O 0.9075(5) 0.4493(2) 0.56135(15) 0.109(3) Uani 1 1 d . . . . .
O95 O 0.8687(9) 0.5246(5) 0.4461(7) 0.153(9) Uani 0.5 1 d . . P . .
O96 O 0.8391(7) 0.5673(4) 0.4557(3) 0.095(5) Uani 0.5 1 d . . P . .
O97 O 0.9877(2) 0.39527(11) 0.59263(11) 0.0472(10) Uani 1 1 d . . . . .
O98 O 0.9232(11) 0.6152(7) 0.4571(8) 0.117(11) Uani 0.4 1 d . . P . .
O99 O 0.9485(5) 0.6138(4) 0.4669(2) 0.047(3) Uani 0.6 1 d . . P . .
O100 O 0.8792(3) 0.42068(16) 0.44966(17) 0.0795(17) Uani 1 1 d . . . . .
O101 O 0.83080(16) 0.56873(10) 0.28960(9) 0.0291(7) Uani 1 1 d . . . . .
O102 O 0.9851(2) 0.49448(11) 0.36018(11) 0.0483(10) Uani 1 1 d . . . . .
O103 O 0.7841(7) 0.4431(3) 0.3343(4) 0.207(7) Uani 1 1 d . . . . .
O104 O 0.8122(5) 0.4698(3) 0.2111(3) 0.144(4) Uani 1 1 d . . . . .
O105 O 0.7880(9) 0.4898(3) 0.1397(3) 0.090(5) Uani 0.5 1 d . . P . .
O106 O 0.8099(6) 0.5016(4) 0.1626(6) 0.106(6) Uani 0.5 1 d . . P . .
O107 O 0.9247(3) 0.36203(16) 0.24437(15) 0.0690(14) Uani 1 1 d . . . . .
O108 O 0.7102(3) 0.42542(17) 0.2359(2) 0.100(2) Uani 1 1 d . . . . .
O109 O 0.7278(2) 0.23271(14) 0.28157(12) 0.0360(10) Uani 0.8 1 d . . P . .
O110 O 0.5641(14) 0.4853(6) 0.5340(7) 0.195(12) Uani 0.5 1 d . . P . .
O111 O 0.515(2) 0.4853(4) 0.6271(7) 0.28(2) Uani 0.5 1 d . . P . .
O112 O 0.4902(8) 0.4688(5) 0.5915(6) 0.119(6) Uani 0.5 1 d . . P . .
O113 O 0.4227(8) 0.5639(7) 0.5858(6) 0.311(12) Uani 1 1 d . . . . .
O114 O 0.10827(16) 0.47857(11) 0.75563(9) 0.0337(8) Uani 1 1 d . . . . .
O115 O 0.0035(2) 0.60877(13) 0.63072(12) 0.0520(11) Uani 1 1 d . . . . .
O116 O 0.00486(15) 0.39203(9) 0.69510(8) 0.0241(6) Uani 1 1 d . . . . .
O117 O 0.05887(16) 0.43234(9) 0.64210(8) 0.0271(7) Uani 1 1 d . . . . .
O118 O 0.0978(11) 0.5476(6) 0.6098(7) 0.057(6) Uani 0.3 1 d . . P . .
O119 O 0.1044(6) 0.5633(3) 0.6193(3) 0.066(3) Uani 0.7 1 d . . P . .
O120 O 0.0029(18) 0.4907(5) 0.5198(7) 0.26(2) Uani 0.5 1 d . . P . .
O121 O 0.0070(3) 0.42695(19) 0.47724(16) 0.0834(18) Uani 1 1 d . . . . .
O122 O 0.1818(5) 0.5520(3) 0.4895(4) 0.161(4) Uani 1 1 d . . . . .
O123 O 0.2194(5) 0.5081(3) 0.6214(4) 0.197(7) Uani 1 1 d . . . . .
O124 O 0.3128(5) 0.5138(4) 0.5796(5) 0.241(9) Uani 1 1 d . . . . .
O125 O 0.3652(4) 0.4409(2) 0.5866(2) 0.121(3) Uani 1 1 d . . . . .
O126 O 0.2937(16) 0.3888(9) 0.5394(5) 0.190(13) Uani 0.5 1 d . . P . .
O127 O 0.3496(9) 0.3888(9) 0.5274(4) 0.155(10) Uani 0.5 1 d . . P . .
O128 O 0.0999(3) 0.48903(14) 0.39752(12) 0.0573(12) Uani 1 1 d . . . . .
O129 O 0.2399(3) 0.1455(2) 0.6310(2) 0.094(2) Uani 1 1 d . . . . .
O130 O 0.2214(3) 0.3078(2) 0.45427(17) 0.0859(18) Uani 1 1 d . . . . .
O131 O 0.2046(4) 0.3836(2) 0.4349(2) 0.101(2) Uani 1 1 d . . . . .
O132 O 0.3287(12) 0.3292(5) 0.5032(4) 0.140(8) Uani 0.5 1 d . . P . .
O133 O 0.3092(6) 0.4882(3) 0.3738(5) 0.266(11) Uani 1 1 d . . . . .
O134 O 0.4648(13) 0.3922(8) 0.4935(5) 0.174(10) Uani 0.5 1 d . . P . .
O135 O 0.3239(10) 0.2698(5) 0.4812(4) 0.253(8) Uani 1 1 d . . . . .
O136 O 0.3177(3) 0.2003(2) 0.51565(18) 0.096(2) Uani 1 1 d . . . . .
O137 O 0.5301(7) 0.3258(5) 0.4868(4) 0.238(8) Uani 1 1 d . . . . .
O138 O 0.5025(11) 0.4319(7) 0.3561(6) 0.152(8) Uiso 0.5 1 d . . P . .
O139 O 0.5286(12) 0.2416(7) 0.5226(6) 0.056(6) Uiso 0.2 1 d . . P . .
O140 O 0.4984(4) 0.2661(5) 0.5346(2) 0.153(6) Uani 0.8 1 d . . P . .
O141 O 0.3731(10) 0.4238(8) 0.3514(7) 0.192(13) Uani 0.5 1 d . . P . .
O142 O 0.4581(9) 0.1820(5) 0.5155(4) 0.086(5) Uani 0.5 1 d . . P . .
O143 O 0.4424(7) 0.1606(4) 0.5166(4) 0.069(4) Uani 0.5 1 d . . P . .
O144 O 0.4104(16) 0.0984(9) 0.5553(8) 0.216(12) Uiso 0.5 1 d . . P . .
O145 O 0.4422(3) 0.08320(19) 0.5895(2) 0.0334(16) Uani 0.5 1 d . . P . .
O146 O 0.3952(4) 0.2468(3) 0.4242(3) 0.122(3) Uani 1 1 d . . . . .
O147 O 0.3253(4) 0.3596(4) 0.3208(3) 0.171(5) Uani 1 1 d . . . . .
O148 O 0.3312(10) 0.3033(8) 0.3635(6) 0.172(10) Uani 0.5 1 d . . P . .
O149 O 0.2743(5) 0.2723(4) 0.3986(3) 0.175(6) Uani 1 1 d . . . . .
O150 O 0.2993(2) 0.15936(16) 0.45311(12) 0.0568(12) Uani 1 1 d . . . . .
O151 O 0.2466(3) 0.35724(15) 0.26561(14) 0.0639(13) Uani 1 1 d . . . . .
O152 O 0.27304(19) 0.08108(14) 0.45432(10) 0.0456(10) Uani 1 1 d . . . . .
O153 O 0.41633(18) 0.16927(12) 0.41511(10) 0.0396(9) Uani 1 1 d . . . . .
O154 O 0.3625(7) 0.3545(3) 0.2301(4) 0.208(7) Uani 1 1 d . . . . .
O155 O 0.45021(15) 0.12630(9) 0.35898(8) 0.0237(6) Uani 1 1 d . . . . .
O156 O 0.59901(18) 0.20015(10) 0.29230(8) 0.0331(8) Uani 1 1 d . . . . .
O157 O 0.5277(6) 0.3159(3) 0.2741(3) 0.158(4) Uani 1 1 d . . . . .
O158 O 1.12081(16) 0.18723(10) 0.61891(9) 0.0297(7) Uani 1 1 d . . . . .
O159 O 0.98099(18) 0.53863(9) 0.81163(8) 0.0301(7) Uani 1 1 d . . . . .
O160 O 0.99445(19) 0.60920(11) 0.70208(11) 0.0417(9) Uani 1 1 d . . . . .
O161 O 0.7011(8) 0.2590(5) 0.2698(4) 0.031(4) Uani 0.2 1 d . U P . .
O162 O 0.4339(5) 0.6227(3) 0.6754(3) 0.146(4) Uani 1 1 d . . . . .
O163 O 0.4322(3) 0.68861(18) 0.63482(14) 0.0758(17) Uani 1 1 d . . . . .
O164 O 0.8800(2) 0.61709(12) 0.74231(11) 0.0474(10) Uani 1 1 d . . . . .
O165 O 0.5536(3) 0.9686(2) 0.47204(15) 0.0398(13) Uani 0.7 1 d . U P . .
O166 O 0.1891(3) 0.67512(16) 0.76682(16) 0.0722(15) Uani 1 1 d . . . . .
O167 O 0.0943(3) 0.58173(18) 0.80596(17) 0.089(2) Uani 1 1 d . . . . .
O168 O 0.6223(7) 0.7241(4) 0.7683(4) 0.197(6) Uani 1 1 d . . . . .
N1 N 0.42249(16) 0.27191(10) 0.74738(9) 0.0184(7) Uani 1 1 d . . . . .
N2 N 0.50051(16) 0.24856(10) 0.78057(9) 0.0180(7) Uani 1 1 d . . . . .
N3 N 0.72684(16) 0.28280(10) 0.80322(9) 0.0166(7) Uani 1 1 d . . . . .
N4 N 0.79025(16) 0.32950(10) 0.78600(9) 0.0166(7) Uani 1 1 d . . . . .
N5 N 0.38002(16) 0.34386(9) 0.79510(8) 0.0156(6) Uani 1 1 d . . . . .
N6 N 0.45457(16) 0.32476(9) 0.83234(8) 0.0153(6) Uani 1 1 d . . . . .
N7 N 0.68288(16) 0.35379(10) 0.85632(8) 0.0154(6) Uani 1 1 d . . . . .
N8 N 0.75029(16) 0.39756(10) 0.83722(8) 0.0152(6) Uani 1 1 d . . . . .
N9 N 0.35718(16) 0.42184(10) 0.76667(8) 0.0168(7) Uani 1 1 d . . . . .
N10 N 0.40324(17) 0.47179(10) 0.79115(9) 0.0197(7) Uani 1 1 d . . . . .
N11 N 0.62685(17) 0.50345(10) 0.82318(9) 0.0205(7) Uani 1 1 d . . . . .
N12 N 0.72107(16) 0.47549(10) 0.81361(8) 0.0163(6) Uani 1 1 d . . . . .
N13 N 0.38538(17) 0.43588(10) 0.68314(9) 0.0182(7) Uani 1 1 d . . . . .
N14 N 0.42731(17) 0.48870(11) 0.70461(10) 0.0224(7) Uani 1 1 d . . . . .
N15 N 0.64798(17) 0.52487(10) 0.73608(10) 0.0224(7) Uani 1 1 d . . . . .
N16 N 0.74149(17) 0.49475(10) 0.73084(8) 0.0170(7) Uani 1 1 d . . . . .
N17 N 0.43028(17) 0.37088(11) 0.63951(9) 0.0204(7) Uani 1 1 d . . . . .
N18 N 0.51778(17) 0.37460(12) 0.60855(9) 0.0236(8) Uani 1 1 d . . . . .
N19 N 0.73910(17) 0.41727(11) 0.63319(9) 0.0204(7) Uani 1 1 d . . . . .
N20 N 0.78796(17) 0.43595(10) 0.68069(9) 0.0185(7) Uani 1 1 d . . . . .
N21 N 0.44496(16) 0.28327(10) 0.67427(9) 0.0189(7) Uani 1 1 d . . . . .
N22 N 0.53355(16) 0.28336(11) 0.64410(9) 0.0200(7) Uani 1 1 d . . . . .
N23 N 0.75572(16) 0.32620(10) 0.66639(9) 0.0169(7) Uani 1 1 d . . . . .
N24 N 0.80728(16) 0.34701(10) 0.71236(9) 0.0163(6) Uani 1 1 d . . . . .
N25 N 0.80111(16) 0.10648(10) 0.38820(8) 0.0162(6) Uani 1 1 d . . . . .
N26 N 0.90811(16) 0.10237(9) 0.39036(8) 0.0156(6) Uani 1 1 d . . . . .
N27 N 1.07956(17) 0.16761(11) 0.45508(9) 0.0202(7) Uani 1 1 d . . . . .
N28 N 1.07869(17) 0.21831(12) 0.48847(9) 0.0223(7) Uani 1 1 d . . . . .
N29 N 0.79783(17) 0.04262(10) 0.44947(9) 0.0190(7) Uani 1 1 d . . . . .
N30 N 0.90511(17) 0.03666(10) 0.45357(8) 0.0170(7) Uani 1 1 d . . . . .
N31 N 1.07280(17) 0.10203(11) 0.52130(9) 0.0216(7) Uani 1 1 d . . . . .
N32 N 1.07148(17) 0.15516(11) 0.55192(10) 0.0231(8) Uani 1 1 d . . . . .
N33 N 0.70890(16) 0.05365(10) 0.50774(8) 0.0164(6) Uani 1 1 d . . . . .
N34 N 0.72950(16) 0.06748(10) 0.56157(8) 0.0155(6) Uani 1 1 d . . . . .
N35 N 0.89390(16) 0.14148(10) 0.62293(8) 0.0162(6) Uani 1 1 d . . . . .
N36 N 0.98184(16) 0.17241(10) 0.60778(9) 0.0168(7) Uani 1 1 d . . . . .
N37 N 0.61171(16) 0.13039(10) 0.51009(8) 0.0173(7) Uani 1 1 d . . . . .
N38 N 0.62607(16) 0.15007(10) 0.56293(8) 0.0170(7) Uani 1 1 d . . . . .
N39 N 0.79687(16) 0.22193(10) 0.62088(8) 0.0161(6) Uani 1 1 d . . . . .
N40 N 0.88922(16) 0.24824(10) 0.60566(8) 0.0163(6) Uani 1 1 d . . . . .
N41 N 0.61643(16) 0.18738(10) 0.45309(8) 0.0170(7) Uani 1 1 d . . . . .
N42 N 0.65550(16) 0.24530(10) 0.44636(9) 0.0171(7) Uani 1 1 d . . . . .
N43 N 0.82847(16) 0.31656(10) 0.50378(9) 0.0170(7) Uani 1 1 d . . . . .
N44 N 0.89429(16) 0.30319(10) 0.54718(9) 0.0180(7) Uani 1 1 d . . . . .
N45 N 0.71538(16) 0.17417(10) 0.38887(8) 0.0165(7) Uani 1 1 d . . . . .
N46 N 0.75998(16) 0.23051(10) 0.38069(8) 0.0169(7) Uani 1 1 d . . . . .
N47 N 0.93598(17) 0.29914(10) 0.43773(9) 0.0190(7) Uani 1 1 d . . . . .
N48 N 0.99625(17) 0.28693(11) 0.48335(9) 0.0216(7) Uani 1 1 d . . . . .
C1 C 0.4863(2) 0.26930(12) 0.75242(11) 0.0193(8) Uani 1 1 d . . . . .
H1 H 0.5178 0.2805 0.7382 0.023 Uiso 1 1 calc R U . . .
C2 C 0.3951(2) 0.25215(13) 0.77353(11) 0.0233(9) Uani 1 1 d . . . . .
H2 H 0.3497 0.2492 0.7767 0.028 Uiso 1 1 calc R U . . .
C3 C 0.4424(2) 0.23741(13) 0.79416(12) 0.0242(9) Uani 1 1 d . . . . .
H3 H 0.4367 0.2224 0.8140 0.029 Uiso 1 1 calc R U . . .
C4 C 0.5642(2) 0.23907(12) 0.79342(10) 0.0179(8) Uani 1 1 d . . . . .
C5 C 0.5735(2) 0.20430(12) 0.80966(11) 0.0205(8) Uani 1 1 d . . . . .
H5 H 0.5385 0.1867 0.8112 0.025 Uiso 1 1 calc R U . . .
C6 C 0.6342(2) 0.19521(12) 0.82369(11) 0.0221(8) Uani 1 1 d . . . . .
C7 C 0.6850(2) 0.22120(12) 0.82060(11) 0.0208(8) Uani 1 1 d . . . . .
H7 H 0.7269 0.2151 0.8296 0.025 Uiso 1 1 calc R U . . .
C8 C 0.6748(2) 0.25586(11) 0.80447(10) 0.0171(8) Uani 1 1 d . . . . .
C9 C 0.61397(19) 0.26565(11) 0.79053(10) 0.0165(8) Uani 1 1 d . . . . .
H9 H 0.6069 0.2895 0.7795 0.020 Uiso 1 1 calc R U . . .
C10 C 0.6452(2) 0.15791(13) 0.84190(13) 0.0277(10) Uani 1 1 d . . . . .
H10A H 0.6913 0.1509 0.8410 0.042 Uiso 1 1 calc R U . . .
H10B H 0.6187 0.1379 0.8310 0.042 Uiso 1 1 calc R U . . .
H10C H 0.6327 0.1606 0.8656 0.042 Uiso 1 1 calc R U . . .
C11 C 0.73494(19) 0.31100(11) 0.78015(10) 0.0171(8) Uani 1 1 d . . . . .
H11 H 0.7049 0.3167 0.7622 0.020 Uiso 1 1 calc R U . . .
C12 C 0.8185(2) 0.31251(12) 0.81423(11) 0.0208(8) Uani 1 1 d . . . . .
H12 H 0.8587 0.3200 0.8245 0.025 Uiso 1 1 calc R U . . .
C13 C 0.7809(2) 0.28365(12) 0.82508(11) 0.0209(8) Uani 1 1 d . . . . .
H13 H 0.7895 0.2672 0.8438 0.025 Uiso 1 1 calc R U . . .
C14 C 0.44281(19) 0.34114(11) 0.80143(10) 0.0151(7) Uani 1 1 d . . . . .
H14 H 0.4756 0.3494 0.7865 0.018 Uiso 1 1 calc R U . . .
C15 C 0.34964(19) 0.32871(12) 0.82300(10) 0.0174(8) Uani 1 1 d . . . . .
H15 H 0.3039 0.3270 0.8256 0.021 Uiso 1 1 calc R U . . .
C16 C 0.39486(19) 0.31673(12) 0.84611(10) 0.0174(8) Uani 1 1 d . . . . .
H16 H 0.3871 0.3052 0.8674 0.021 Uiso 1 1 calc R U . . .
C17 C 0.51667(19) 0.31536(11) 0.84738(10) 0.0159(7) Uani 1 1 d . . . . .
C18 C 0.56904(19) 0.33967(11) 0.84346(10) 0.0153(7) Uani 1 1 d . . . . .
H18 H 0.5649 0.3626 0.8308 0.018 Uiso 1 1 calc R U . . .
C19 C 0.62832(18) 0.32909(11) 0.85890(10) 0.0153(7) Uani 1 1 d . . . . .
C20 C 0.6345(2) 0.29561(12) 0.87745(10) 0.0176(8) Uani 1 1 d . . . . .
H20 H 0.6755 0.2888 0.8873 0.021 Uiso 1 1 calc R U . . .
C21 C 0.5811(2) 0.27186(12) 0.88175(10) 0.0184(8) Uani 1 1 d . . . . .
C22 C 0.52150(19) 0.28193(11) 0.86652(10) 0.0170(8) Uani 1 1 d . . . . .
H22 H 0.4844 0.2661 0.8692 0.020 Uiso 1 1 calc R U . . .
C23 C 0.5880(2) 0.23549(13) 0.90206(11) 0.0228(9) Uani 1 1 d . . . . .
H23A H 0.5847 0.2413 0.9263 0.034 Uiso 1 1 calc R U . . .
H23B H 0.6304 0.2239 0.8978 0.034 Uiso 1 1 calc R U . . .
H23C H 0.5534 0.2177 0.8952 0.034 Uiso 1 1 calc R U . . .
C24 C 0.69591(19) 0.37865(11) 0.83083(10) 0.0154(7) Uani 1 1 d . . . . .
H24 H 0.6693 0.3820 0.8110 0.018 Uiso 1 1 calc R U . . .
C25 C 0.73307(19) 0.35754(12) 0.88036(10) 0.0195(8) Uani 1 1 d . . . . .
H25 H 0.7379 0.3439 0.9011 0.023 Uiso 1 1 calc R U . . .
C26 C 0.7738(2) 0.38465(12) 0.86831(10) 0.0179(8) Uani 1 1 d . . . . .
H26 H 0.8124 0.3934 0.8795 0.022 Uiso 1 1 calc R U . . .
C27 C 0.4112(2) 0.43550(12) 0.77981(10) 0.0174(8) Uani 1 1 d . . . . .
H27 H 0.4510 0.4218 0.7813 0.021 Uiso 1 1 calc R U . . .
C28 C 0.3118(2) 0.45098(13) 0.76895(12) 0.0240(9) Uani 1 1 d . . . . .
H28 H 0.2678 0.4495 0.7611 0.029 Uiso 1 1 calc R U . . .
C29 C 0.3392(2) 0.48167(12) 0.78390(12) 0.0225(9) Uani 1 1 d . . . . .
H29 H 0.3188 0.5054 0.7885 0.027 Uiso 1 1 calc R U . . .
C30 C 0.4492(2) 0.49346(12) 0.81132(11) 0.0197(8) Uani 1 1 d . . . . .
C31 C 0.5149(2) 0.48743(12) 0.80703(11) 0.0207(8) Uani 1 1 d . . . . .
H31 H 0.5300 0.4696 0.7909 0.025 Uiso 1 1 calc R U . . .
C32 C 0.5582(2) 0.50856(12) 0.82726(11) 0.0192(8) Uani 1 1 d . . . . .
C33 C 0.5362(2) 0.53519(13) 0.85075(11) 0.0228(9) Uani 1 1 d . . . . .
H33 H 0.5667 0.5493 0.8642 0.027 Uiso 1 1 calc R U . . .
C34 C 0.4697(2) 0.54111(12) 0.85455(12) 0.0237(9) Uani 1 1 d . . . . .
C35 C 0.4261(2) 0.51976(13) 0.83478(11) 0.0232(9) Uani 1 1 d . . . . .
H35 H 0.3806 0.5231 0.8373 0.028 Uiso 1 1 calc R U . . .
C36 C 0.4460(2) 0.57057(14) 0.87923(13) 0.0308(10) Uani 1 1 d . . . . .
H36A H 0.4488 0.5960 0.8690 0.046 Uiso 1 1 calc R U . . .
H36B H 0.4731 0.5697 0.9000 0.046 Uiso 1 1 calc R U . . .
H36C H 0.4007 0.5651 0.8848 0.046 Uiso 1 1 calc R U . . .
C37 C 0.6578(2) 0.47257(12) 0.80979(11) 0.0192(8) Uani 1 1 d . . . . .
H37 H 0.6361 0.4517 0.7991 0.023 Uiso 1 1 calc R U . . .
C38 C 0.6748(2) 0.52717(12) 0.83606(12) 0.0233(9) Uani 1 1 d . . . . .
H38 H 0.6688 0.5511 0.8469 0.028 Uiso 1 1 calc R U . . .
C39 C 0.7318(2) 0.50966(12) 0.83022(11) 0.0209(8) Uani 1 1 d . . . . .
H39 H 0.7734 0.5194 0.8366 0.025 Uiso 1 1 calc R U . . .
C40 C 0.4350(2) 0.45048(12) 0.69997(11) 0.0199(8) Uani 1 1 d . . . . .
H40 H 0.4716 0.4362 0.7079 0.024 Uiso 1 1 calc R U . . .
C41 C 0.3433(2) 0.46614(14) 0.67648(13) 0.0276(10) Uani 1 1 d . . . . .
H41 H 0.3027 0.4641 0.6647 0.033 Uiso 1 1 calc R U . . .
C42 C 0.3684(2) 0.49890(13) 0.68922(13) 0.0266(9) Uani 1 1 d . . . . .
H42 H 0.3497 0.5237 0.6879 0.032 Uiso 1 1 calc R U . . .
C43 C 0.4713(2) 0.51371(12) 0.72234(11) 0.0219(8) Uani 1 1 d . . . . .
C44 C 0.5378(2) 0.50643(13) 0.72073(12) 0.0237(9) Uani 1 1 d . . . . .
H44 H 0.5540 0.4853 0.7084 0.028 Uiso 1 1 calc R U . . .
C45 C 0.5795(2) 0.53144(13) 0.73795(11) 0.0227(9) Uani 1 1 d . . . . .
C46 C 0.5565(2) 0.56280(13) 0.75548(12) 0.0245(9) Uani 1 1 d . . . . .
H46 H 0.5861 0.5795 0.7669 0.029 Uiso 1 1 calc R U . . .
C47 C 0.4896(2) 0.56994(13) 0.75640(12) 0.0266(9) Uani 1 1 d . . . . .
C48 C 0.4472(2) 0.54493(13) 0.73982(12) 0.0254(9) Uani 1 1 d . . . . .
H48 H 0.4016 0.5492 0.7404 0.030 Uiso 1 1 calc R U . . .
C49 C 0.4647(2) 0.60362(14) 0.77538(14) 0.0322(11) Uani 1 1 d . . . . .
H49A H 0.4225 0.6114 0.7657 0.048 Uiso 1 1 calc R U . . .
H49B H 0.4956 0.6248 0.7736 0.048 Uiso 1 1 calc R U . . .
H49C H 0.4598 0.5968 0.7993 0.048 Uiso 1 1 calc R U . . .
C50 C 0.6780(2) 0.49082(12) 0.73095(11) 0.0201(8) Uani 1 1 d . . . . .
H50 H 0.6558 0.4672 0.7279 0.024 Uiso 1 1 calc R U . . .
C51 C 0.7535(2) 0.53287(12) 0.73647(11) 0.0219(8) Uani 1 1 d . . . . .
H51 H 0.7955 0.5441 0.7381 0.026 Uiso 1 1 calc R U . . .
C52 C 0.6963(2) 0.55212(13) 0.73940(12) 0.0242(9) Uani 1 1 d . . . . .
H52 H 0.6908 0.5787 0.7430 0.029 Uiso 1 1 calc R U . . .
C53 C 0.4888(2) 0.38506(13) 0.63777(11) 0.0222(9) Uani 1 1 d . . . . .
H53 H 0.5087 0.4007 0.6548 0.027 Uiso 1 1 calc R U . . .
C54 C 0.4201(2) 0.35007(14) 0.60998(11) 0.0251(9) Uani 1 1 d . . . . .
C55 C 0.4733(2) 0.35240(15) 0.59063(11) 0.0270(10) Uani 1 1 d . . . . .
C56 C 0.5804(2) 0.38602(14) 0.59740(11) 0.0256(9) Uani 1 1 d . . . . .
C57 C 0.6285(2) 0.39553(13) 0.62103(11) 0.0230(9) Uani 1 1 d . . . . .
H57 H 0.6206 0.3941 0.6446 0.028 Uiso 1 1 calc R U . . .
C58 C 0.6885(2) 0.40725(13) 0.60948(11) 0.0226(9) Uani 1 1 d . . . . .
C59 C 0.7011(2) 0.40844(16) 0.57488(11) 0.0285(10) Uani 1 1 d . . . . .
H59 H 0.7425 0.4165 0.5674 0.034 Uiso 1 1 calc R U . . .
C60 C 0.6527(2) 0.39774(17) 0.55133(11) 0.0329(11) Uani 1 1 d . . . . .
C61 C 0.5923(2) 0.38705(16) 0.56276(11) 0.0317(11) Uani 1 1 d . . . . .
H61 H 0.5588 0.3804 0.5469 0.038 Uiso 1 1 calc R U . . .
C62 C 0.6657(3) 0.3985(2) 0.51369(13) 0.0489(17) Uani 1 1 d . . . . .
H62A H 0.6564 0.3733 0.5039 0.073 Uiso 1 1 calc R U . . .
H62B H 0.7114 0.4051 0.5102 0.073 Uiso 1 1 calc R U . . .
H62C H 0.6377 0.4177 0.5026 0.073 Uiso 1 1 calc R U . . .
C63 C 0.7319(2) 0.42746(13) 0.66619(11) 0.0218(8) Uani 1 1 d . . . . .
H63 H 0.6914 0.4283 0.6773 0.026 Uiso 1 1 calc R U . . .
C64 C 0.8045(2) 0.42012(13) 0.62659(11) 0.0231(9) Uani 1 1 d . . . . .
C65 C 0.8338(2) 0.43127(13) 0.65594(11) 0.0230(9) Uani 1 1 d . . . . .
H65 H 0.8792 0.4353 0.6591 0.028 Uiso 1 1 calc R U . . .
C66 C 0.50295(19) 0.29881(12) 0.67109(10) 0.0181(8) Uani 1 1 d . . . . .
H66 H 0.5208 0.3180 0.6856 0.022 Uiso 1 1 calc R U . . .
C67 C 0.4375(2) 0.25746(13) 0.64822(11) 0.0228(9) Uani 1 1 d . . . . .
H67 H 0.3999 0.2422 0.6441 0.027 Uiso 1 1 calc R U . . .
C68 C 0.4915(2) 0.25694(14) 0.62927(12) 0.0258(9) Uani 1 1 d . . . . .
H68 H 0.4990 0.2417 0.6098 0.031 Uiso 1 1 calc R U . . .
C69 C 0.5963(2) 0.29303(13) 0.63251(11) 0.0219(9) Uani 1 1 d . . . . .
C70 C 0.6439(2) 0.30523(12) 0.65581(10) 0.0185(8) Uani 1 1 d . . . . .
H70 H 0.6349 0.3074 0.6793 0.022 Uiso 1 1 calc R U . . .
C71 C 0.7049(2) 0.31409(12) 0.64362(11) 0.0197(8) Uani 1 1 d . . . . .
C72 C 0.7186(2) 0.31094(14) 0.60931(11) 0.0235(9) Uani 1 1 d . . . . .
H72 H 0.7604 0.3176 0.6014 0.028 Uiso 1 1 calc R U . . .
C73 C 0.6703(2) 0.29800(16) 0.58671(11) 0.0281(10) Uani 1 1 d . . . . .
C74 C 0.6093(2) 0.28920(16) 0.59854(11) 0.0281(10) Uani 1 1 d . . . . .
H74 H 0.5762 0.2805 0.5832 0.034 Uiso 1 1 calc R U . . .
C75 C 0.6853(2) 0.2937(2) 0.54961(12) 0.0398(14) Uani 1 1 d . . . . .
H75A H 0.6899 0.2665 0.5441 0.060 Uiso 1 1 calc R U . . .
H75B H 0.7259 0.3070 0.5448 0.060 Uiso 1 1 calc R U . . .
H75C H 0.6497 0.3047 0.5358 0.060 Uiso 1 1 calc R U . . .
C76 C 0.74960(19) 0.34095(12) 0.69827(10) 0.0173(8) Uani 1 1 d . . . . .
H76 H 0.7094 0.3461 0.7087 0.021 Uiso 1 1 calc R U . . .
C77 C 0.8521(2) 0.33611(12) 0.68885(11) 0.0209(8) Uani 1 1 d . . . . .
H77 H 0.8979 0.3374 0.6922 0.025 Uiso 1 1 calc R U . . .
C78 C 0.8217(2) 0.32335(12) 0.66038(11) 0.0199(8) Uani 1 1 d . . . . .
H78 H 0.8414 0.3143 0.6404 0.024 Uiso 1 1 calc R U . . .
C79 C 0.85404(19) 0.11533(11) 0.40586(10) 0.0154(7) Uani 1 1 d . . . . .
H79 H 0.8544 0.1290 0.4267 0.018 Uiso 1 1 calc R U . . .
C80 C 0.8219(2) 0.08710(12) 0.36001(10) 0.0207(8) Uani 1 1 d . . . . .
H80 H 0.7942 0.0773 0.3425 0.025 Uiso 1 1 calc R U . . .
C81 C 0.8872(2) 0.08421(12) 0.36098(10) 0.0214(8) Uani 1 1 d . . . . .
H81 H 0.9136 0.0721 0.3447 0.026 Uiso 1 1 calc R U . . .
C82 C 0.97421(19) 0.10539(12) 0.40192(10) 0.0163(8) Uani 1 1 d . . . . .
C83 C 1.0185(2) 0.07764(12) 0.39201(10) 0.0177(8) Uani 1 1 d . . . . .
H83 H 1.0048 0.0574 0.3775 0.021 Uiso 1 1 calc R U . . .
C84 C 1.0837(2) 0.07985(12) 0.40368(10) 0.0190(8) Uani 1 1 d . . . . .
C85 C 1.1021(2) 0.10923(13) 0.42506(10) 0.0192(8) Uani 1 1 d . . . . .
H85 H 1.1456 0.1105 0.4337 0.023 Uiso 1 1 calc R U . . .
C86 C 1.05762(19) 0.13711(12) 0.43417(10) 0.0181(8) Uani 1 1 d . . . . .
C87 C 0.9930(2) 0.13576(12) 0.42257(10) 0.0185(8) Uani 1 1 d . . . . .
H87 H 0.9628 0.1550 0.4286 0.022 Uiso 1 1 calc R U . . .
C88 C 1.1332(2) 0.05061(13) 0.39368(12) 0.0233(9) Uani 1 1 d . . . . .
H88A H 1.1561 0.0596 0.3737 0.035 Uiso 1 1 calc R U . . .
H88B H 1.1112 0.0264 0.3884 0.035 Uiso 1 1 calc R U . . .
H88C H 1.1645 0.0467 0.4125 0.035 Uiso 1 1 calc R U . . .
C89 C 1.0426(2) 0.19229(13) 0.47285(10) 0.0196(8) Uani 1 1 d . . . . .
H89 H 0.9965 0.1910 0.4739 0.023 Uiso 1 1 calc R U . . .
C90 C 1.1423(2) 0.20982(17) 0.48043(13) 0.0329(11) Uani 1 1 d . . . . .
H90 H 1.1795 0.2237 0.4882 0.039 Uiso 1 1 calc R U . . .
C91 C 1.1435(2) 0.17912(17) 0.46006(12) 0.0332(12) Uani 1 1 d . . . . .
H91 H 1.1810 0.1675 0.4508 0.040 Uiso 1 1 calc R U . . .
C92 C 0.85126(19) 0.05457(11) 0.46536(10) 0.0164(7) Uani 1 1 d . . . . .
H92 H 0.8521 0.0733 0.4828 0.020 Uiso 1 1 calc R U . . .
C93 C 0.8181(2) 0.01620(14) 0.42590(12) 0.0262(9) Uani 1 1 d . . . . .
H93 H 0.7903 0.0027 0.4105 0.031 Uiso 1 1 calc R U . . .
C94 C 0.8836(2) 0.01239(14) 0.42802(12) 0.0301(10) Uani 1 1 d . . . . .
H94 H 0.9097 -0.0038 0.4146 0.036 Uiso 1 1 calc R U . . .
C95 C 0.9704(2) 0.03941(11) 0.46640(10) 0.0164(8) Uani 1 1 d . . . . .
C96 C 1.0148(2) 0.01153(12) 0.45782(10) 0.0177(8) Uani 1 1 d . . . . .
H96 H 1.0015 -0.0089 0.4434 0.021 Uiso 1 1 calc R U . . .
C97 C 1.0787(2) 0.01317(12) 0.47011(10) 0.0178(8) Uani 1 1 d . . . . .
C98 C 1.09697(19) 0.04274(12) 0.49180(10) 0.0175(8) Uani 1 1 d . . . . .
H98 H 1.1400 0.0437 0.5011 0.021 Uiso 1 1 calc R U . . .
C99 C 1.05227(19) 0.07095(12) 0.49995(10) 0.0166(8) Uani 1 1 d . . . . .
C100 C 0.98852(19) 0.07000(12) 0.48718(10) 0.0169(8) Uani 1 1 d . . . . .
H100 H 0.9584 0.0896 0.4925 0.020 Uiso 1 1 calc R U . . .
C101 C 1.1267(2) -0.01717(12) 0.45996(11) 0.0219(8) Uani 1 1 d . . . . .
H10D H 1.1689 -0.0123 0.4712 0.033 Uiso 1 1 calc R U . . .
H10E H 1.1317 -0.0166 0.4353 0.033 Uiso 1 1 calc R U . . .
H10F H 1.1106 -0.0423 0.4668 0.033 Uiso 1 1 calc R U . . .
C102 C 1.0360(2) 0.13053(12) 0.53439(10) 0.0183(8) Uani 1 1 d . . . . .
H102 H 0.9901 0.1324 0.5313 0.022 Uiso 1 1 calc R U . . .
C103 C 1.1341(3) 0.14164(19) 0.55038(18) 0.0492(17) Uani 1 1 d . . . . .
H103 H 1.1711 0.1534 0.5608 0.059 Uiso 1 1 calc R U . . .
C104 C 1.1355(2) 0.10942(19) 0.53206(18) 0.0496(18) Uani 1 1 d . . . . .
H104 H 1.1729 0.0945 0.5274 0.060 Uiso 1 1 calc R U . . .
C105 C 0.73612(18) 0.07864(11) 0.52871(10) 0.0153(7) Uani 1 1 d . . . . .
H105 H 0.7574 0.1013 0.5218 0.018 Uiso 1 1 calc R U . . .
C106 C 0.6836(2) 0.02521(12) 0.52795(11) 0.0198(8) Uani 1 1 d . . . . .
H106 H 0.6612 0.0032 0.5198 0.024 Uiso 1 1 calc R U . . .
C107 C 0.69558(19) 0.03328(12) 0.56105(10) 0.0182(8) Uani 1 1 d . . . . .
H107 H 0.6832 0.0185 0.5801 0.022 Uiso 1 1 calc R U . . .
C108 C 0.75144(19) 0.08739(11) 0.59109(10) 0.0156(7) Uani 1 1 d . . . . .
C109 C 0.81138(19) 0.10537(11) 0.59151(10) 0.0153(7) Uani 1 1 d . . . . .
H109 H 0.8380 0.1051 0.5721 0.018 Uiso 1 1 calc R U . . .
C110 C 0.83146(19) 0.12379(11) 0.62119(10) 0.0163(8) Uani 1 1 d . . . . .
C111 C 0.7926(2) 0.12435(12) 0.64970(10) 0.0179(8) Uani 1 1 d . . . . .
H111 H 0.8071 0.1374 0.6696 0.021 Uiso 1 1 calc R U . . .
C112 C 0.7327(2) 0.10579(12) 0.64898(10) 0.0178(8) Uani 1 1 d . . . . .
C113 C 0.71219(19) 0.08733(12) 0.61953(10) 0.0174(8) Uani 1 1 d . . . . .
H113 H 0.6714 0.0746 0.6187 0.021 Uiso 1 1 calc R U . . .
C114 C 0.6914(2) 0.10529(13) 0.68009(11) 0.0244(9) Uani 1 1 d . . . . .
H11A H 0.6459 0.1007 0.6734 0.037 Uiso 1 1 calc R U . . .
H11B H 0.6951 0.1299 0.6918 0.037 Uiso 1 1 calc R U . . .
H11C H 0.7064 0.0849 0.6954 0.037 Uiso 1 1 calc R U . . .
C115 C 0.92500(19) 0.15905(11) 0.59723(10) 0.0164(7) Uani 1 1 d . . . . .
H115 H 0.9081 0.1614 0.5747 0.020 Uiso 1 1 calc R U . . .
C116 C 0.9878(2) 0.16300(12) 0.64166(10) 0.0193(8) Uani 1 1 d . . . . .
H116 H 1.0242 0.1689 0.6560 0.023 Uiso 1 1 calc R U . . .
C117 C 0.9340(2) 0.14406(12) 0.65151(10) 0.0203(8) Uani 1 1 d . . . . .
H117 H 0.9255 0.1345 0.6735 0.024 Uiso 1 1 calc R U . . .
C118 C 0.63943(19) 0.15617(12) 0.52984(10) 0.0179(8) Uani 1 1 d . . . . .
H118 H 0.6656 0.1765 0.5219 0.022 Uiso 1 1 calc R U . . .
C119 C 0.57901(19) 0.10616(12) 0.53154(11) 0.0197(8) Uani 1 1 d . . . . .
H119 H 0.5545 0.0844 0.5245 0.024 Uiso 1 1 calc R U . . .
C120 C 0.5870(2) 0.11797(12) 0.56400(11) 0.0193(8) Uani 1 1 d . . . . .
H120 H 0.5693 0.1065 0.5836 0.023 Uiso 1 1 calc R U . . .
C121 C 0.6485(2) 0.17202(12) 0.59116(10) 0.0173(8) Uani 1 1 d . . . . .
C122 C 0.71049(19) 0.18756(11) 0.59077(10) 0.0154(7) Uani 1 1 d . . . . .
H122 H 0.7372 0.1849 0.5716 0.019 Uiso 1 1 calc R U . . .
C123 C 0.73203(19) 0.20711(12) 0.61940(10) 0.0172(8) Uani 1 1 d . . . . .
C124 C 0.6937(2) 0.21117(12) 0.64772(10) 0.0194(8) Uani 1 1 d . . . . .
H124 H 0.7098 0.2249 0.6669 0.023 Uiso 1 1 calc R U . . .
C125 C 0.6317(2) 0.19525(13) 0.64797(11) 0.0208(8) Uani 1 1 d . . . . .
C126 C 0.6089(2) 0.17588(13) 0.61923(11) 0.0205(8) Uani 1 1 d . . . . .
H126 H 0.5664 0.1653 0.6187 0.025 Uiso 1 1 calc R U . . .
C127 C 0.5909(2) 0.19897(16) 0.67912(12) 0.0294(10) Uani 1 1 d . . . . .
H12A H 0.6000 0.1775 0.6944 0.044 Uiso 1 1 calc R U . . .
H12B H 0.5447 0.1988 0.6724 0.044 Uiso 1 1 calc R U . . .
H12C H 0.6014 0.2230 0.6907 0.044 Uiso 1 1 calc R U . . .
C128 C 0.83099(19) 0.23718(12) 0.59499(10) 0.0167(8) Uani 1 1 d . . . . .
H128 H 0.8150 0.2395 0.5723 0.020 Uiso 1 1 calc R U . . .
C129 C 0.8929(2) 0.23964(12) 0.63987(10) 0.0186(8) Uani 1 1 d . . . . .
H129 H 0.9296 0.2443 0.6543 0.022 Uiso 1 1 calc R U . . .
C130 C 0.8365(2) 0.22372(12) 0.64966(10) 0.0183(8) Uani 1 1 d . . . . .
H130 H 0.8262 0.2154 0.6718 0.022 Uiso 1 1 calc R U . . .
C131 C 0.66750(19) 0.20946(11) 0.45770(10) 0.0160(7) Uani 1 1 d . . . . .
H131 H 0.7076 0.2013 0.4677 0.019 Uiso 1 1 calc R U . . .
C132 C 0.5687(2) 0.21002(13) 0.43801(12) 0.0250(9) Uani 1 1 d . . . . .
H132 H 0.5260 0.2018 0.4318 0.030 Uiso 1 1 calc R U . . .
C133 C 0.5922(2) 0.24575(13) 0.43353(12) 0.0255(9) Uani 1 1 d . . . . .
H133 H 0.5698 0.2669 0.4236 0.031 Uiso 1 1 calc R U . . .
C134 C 0.69861(19) 0.27730(11) 0.44780(10) 0.0171(8) Uani 1 1 d . . . . .
C135 C 0.74497(19) 0.27948(11) 0.47387(10) 0.0156(7) Uani 1 1 d . . . . .
H135 H 0.7500 0.2594 0.4900 0.019 Uiso 1 1 calc R U . . .
C136 C 0.78384(19) 0.31202(11) 0.47568(10) 0.0167(8) Uani 1 1 d . . . . .
C137 C 0.7784(2) 0.34097(12) 0.45181(11) 0.0197(8) Uani 1 1 d . . . . .
H137 H 0.8063 0.3626 0.4533 0.024 Uiso 1 1 calc R U . . .
C138 C 0.7319(2) 0.33819(12) 0.42561(11) 0.0212(8) Uani 1 1 d . . . . .
C139 C 0.6917(2) 0.30621(12) 0.42375(11) 0.0208(8) Uani 1 1 d . . . . .
H139 H 0.6597 0.3041 0.4061 0.025 Uiso 1 1 calc R U . . .
C140 C 0.7257(3) 0.36954(13) 0.39939(12) 0.0300(10) Uani 1 1 d . . . . .
H14A H 0.7065 0.3591 0.3784 0.045 Uiso 1 1 calc R U . . .
H14B H 0.7688 0.3800 0.3949 0.045 Uiso 1 1 calc R U . . .
H14C H 0.6976 0.3898 0.4079 0.045 Uiso 1 1 calc R U . . .
C141 C 0.86037(19) 0.28862(12) 0.52137(10) 0.0164(7) Uani 1 1 d . . . . .
H141 H 0.8585 0.2622 0.5159 0.020 Uiso 1 1 calc R U . . .
C142 C 0.8831(2) 0.34206(13) 0.54619(12) 0.0248(9) Uani 1 1 d . . . . .
H142 H 0.9010 0.3600 0.5619 0.030 Uiso 1 1 calc R U . . .
C143 C 0.8427(2) 0.35093(12) 0.51949(12) 0.0230(9) Uani 1 1 d . . . . .
H143 H 0.8276 0.3756 0.5130 0.028 Uiso 1 1 calc R U . . .
C144 C 0.76517(19) 0.19620(11) 0.39648(10) 0.0160(7) Uani 1 1 d . . . . .
H144 H 0.8004 0.1891 0.4112 0.019 Uiso 1 1 calc R U . . .
C145 C 0.6750(2) 0.19522(13) 0.36763(11) 0.0228(9) Uani 1 1 d . . . . .
H145 H 0.6346 0.1867 0.3582 0.027 Uiso 1 1 calc R U . . .
C146 C 0.7022(2) 0.23001(13) 0.36234(11) 0.0228(9) Uani 1 1 d . . . . .
H146 H 0.6847 0.2500 0.3487 0.027 Uiso 1 1 calc R U . . .
C147 C 0.80692(19) 0.26032(11) 0.38121(10) 0.0165(8) Uani 1 1 d . . . . .
C148 C 0.84898(19) 0.26355(11) 0.40907(10) 0.0160(7) Uani 1 1 d . . . . .
H148 H 0.8476 0.2460 0.4274 0.019 Uiso 1 1 calc R U . . .
C149 C 0.89359(19) 0.29382(12) 0.40899(10) 0.0175(8) Uani 1 1 d . . . . .
C150 C 0.8958(2) 0.31916(12) 0.38209(11) 0.0210(8) Uani 1 1 d . . . . .
H150 H 0.9272 0.3391 0.3824 0.025 Uiso 1 1 calc R U . . .
C151 C 0.8527(2) 0.31567(12) 0.35481(11) 0.0210(8) Uani 1 1 d . . . . .
C152 C 0.8084(2) 0.28586(12) 0.35411(10) 0.0200(8) Uani 1 1 d . . . . .
H152 H 0.7792 0.2828 0.3353 0.024 Uiso 1 1 calc R U . . .
C153 C 0.8531(3) 0.34416(14) 0.32582(12) 0.0302(10) Uani 1 1 d . . . . .
H15A H 0.8263 0.3663 0.3315 0.045 Uiso 1 1 calc R U . . .
H15B H 0.8355 0.3321 0.3052 0.045 Uiso 1 1 calc R U . . .
H15C H 0.8979 0.3525 0.3220 0.045 Uiso 1 1 calc R U . . .
C154 C 0.9565(2) 0.27209(12) 0.46044(10) 0.0186(8) Uani 1 1 d . . . . .
H154 H 0.9437 0.2460 0.4598 0.022 Uiso 1 1 calc R U . . .
C155 C 1.0016(3) 0.32504(14) 0.47537(13) 0.0341(11) Uani 1 1 d . . . . .
H155 H 1.0272 0.3431 0.4877 0.041 Uiso 1 1 calc R U . . .
C156 C 0.9651(3) 0.33303(14) 0.44732(13) 0.0329(11) Uani 1 1 d . . . . .
H156 H 0.9604 0.3571 0.4364 0.039 Uiso 1 1 calc R U . . .
C157 C 0.8339(12) 0.4545(8) 0.2990(8) 0.35(2) Uani 1 1 d . . . . .
C158 C 0.8285(7) 0.4563(4) 0.2539(5) 0.154(7) Uani 1 1 d . . . . .
C159 C 0.9684(4) 0.3366(2) 0.2271(2) 0.071(2) Uani 1 1 d . . . . .
C160 C 0.6970(7) 0.8989(5) 0.4593(6) 0.209(12) Uani 1 1 d . . . . .
C161 C 0.8228(3) 0.56412(15) 0.65796(15) 0.0425(13) Uani 1 1 d . . . . .
O169 O 0.5507(4) 0.9918(3) 0.4840(2) 0.0123(17) Uani 0.3 1 d . . P . .
O170 O 0.3048(14) 0.3613(9) 0.3863(8) 0.198(11) Uiso 0.5 1 d . . P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 O2 1.994(3) . ?
Ni1 O4 2.009(3) . ?
Ni1 O1 2.048(3) . ?
Ni1 O6 2.091(3) . ?
Ni1 O7 2.100(3) . ?
Ni1 O10 2.123(3) . ?
Ni1 Ni2 2.9932(9) . ?
Ni2 O2 2.047(3) . ?
Ni2 N13 2.060(4) . ?
Ni2 N17 2.061(4) . ?
Ni2 O3 2.072(3) . ?
Ni2 O4 2.074(3) . ?
Ni2 O9 2.182(3) . ?
Ni3 O2 2.053(3) . ?
Ni3 O1 2.062(3) . ?
Ni3 O3 2.075(3) . ?
Ni3 N9 2.076(4) . ?
Ni3 N5 2.077(3) . ?
Ni3 O8 2.156(3) . ?
Ni4 O4 2.047(3) . ?
Ni4 O1 2.056(3) . ?
Ni4 N1 2.062(4) . ?
Ni4 N21 2.062(4) . ?
Ni4 O3 2.071(3) . ?
Ni4 O5 2.212(3) . ?
Ni5 O15 2.031(3) . ?
Ni5 N8 2.044(3) . ?
Ni5 O14 2.068(3) . ?
Ni5 O13 2.070(3) . ?
Ni5 N12 2.091(3) . ?
Ni5 O18 2.182(3) . ?
Ni6 O16 2.028(3) . ?
Ni6 N16 2.052(3) . ?
Ni6 O13 2.067(3) . ?
Ni6 O15 2.071(3) . ?
Ni6 N20 2.074(4) . ?
Ni6 O21 2.205(3) . ?
Ni7 N24 2.062(3) . ?
Ni7 O16 2.063(3) . ?
Ni7 N4 2.065(3) . ?
Ni7 O14 2.066(3) . ?
Ni7 O13 2.067(3) . ?
Ni7 O17 2.159(3) . ?
Ni8 O16 2.009(3) . ?
Ni8 O15 2.030(3) . ?
Ni8 O14 2.039(3) . ?
Ni8 O19 2.090(3) . ?
Ni8 O20 2.102(3) . ?
Ni8 O22 2.121(3) . ?
Ni9 O32 2.013(3) . ?
Ni9 O30 2.021(3) . ?
Ni9 O31 2.038(3) . ?
Ni9 O35 2.050(3) . ?
Ni9 O36 2.136(3) . ?
Ni9 O38 2.176(5) . ?
Ni10 N36 2.056(4) . ?
Ni10 O29 2.062(3) . ?
Ni10 O32 2.065(3) . ?
Ni10 O30 2.066(3) . ?
Ni10 N32 2.090(4) . ?
Ni10 O158 2.170(3) . ?
Ni11 N40 2.060(3) . ?
Ni11 O31 2.061(3) . ?
Ni11 O29 2.073(3) . ?
Ni11 O30 2.077(3) . ?
Ni11 N44 2.085(4) . ?
Ni11 O34 2.139(3) . ?
Ni12 N28 2.034(4) . ?
Ni12 O32 2.055(3) . ?
Ni12 O31 2.059(3) . ?
Ni12 O29 2.062(3) . ?
Ni12 N48 2.080(4) . ?
Ni12 O33 2.165(3) . ?
Ni13 O44 2.033(3) . ?
Ni13 N37 2.056(3) . ?
Ni13 O42 2.067(3) . ?
Ni13 N41 2.084(4) . ?
Ni13 O43 2.088(3) . ?
Ni13 O47 2.192(3) . ?
Ni14 O45 2.046(3) . ?
Ni14 N33 2.066(3) . ?
Ni14 O42 2.072(3) . ?
Ni14 N29 2.077(4) . ?
Ni14 O43 2.080(3) . ?
Ni14 O46 2.153(3) . ?
Ni15 O45 2.029(3) . ?
Ni15 N45 2.045(3) . ?
Ni15 O42 2.067(3) . ?
Ni15 N25 2.081(3) . ?
Ni15 O44 2.088(3) . ?
Ni15 O49 2.184(3) . ?
Ni16 O45 2.019(3) . ?
Ni16 O44 2.020(3) . ?
Ni16 O43 2.055(3) . ?
Ni16 O48 2.086(3) . ?
Ni16 O53 2.102(3) . ?
Ni16 O51 2.103(3) . ?
S1 O12 1.471(3) . ?
S1 O9 1.477(3) . ?
S1 O11 1.483(3) . ?
S1 O10 1.491(3) . ?
S2 O23 1.468(3) . ?
S2 O24 1.483(3) . ?
S2 O21 1.487(3) . ?
S2 O22 1.491(3) . ?
S3 O67 1.425(5) . ?
S3 O64 1.431(7) . ?
S3 O65 1.435(5) . ?
S3 O68 1.437(7) . ?
S3 O70 1.488(4) . ?
S3 O69 1.553(5) . ?
S3 O66 1.633(7) . ?
S4 O27 1.457(3) . ?
S4 O28 1.472(3) . ?
S4 O26 1.482(3) . ?
S4 O25 1.485(3) . ?
S5 O52 1.475(3) . ?
S5 O50 1.479(3) . ?
S5 O49 1.481(3) . ?
S5 O51 1.492(3) . ?
S6 O63 1.36(2) . ?
S6 O59 1.381(19) . ?
S6 O60 1.467(3) . ?
S6 O62 1.471(3) . ?
S6 O57 1.491(3) . ?
S6 O58 1.505(4) . ?
S6 O61 1.59(2) . ?
S7 O39 1.460(4) . ?
S7 O41 1.479(5) . ?
S7 O40 1.485(4) . ?
S7 O38 1.589(5) . ?
S7 O37 2.01(2) . ?
S8 O56 1.468(3) . ?
S8 O54 1.476(3) . ?
S8 O55 1.476(3) . ?
S8 O53 1.499(3) . ?
O37 O158 1.531(19) . ?
O37 O38 1.56(2) . ?
O58 O63 1.47(2) . ?
O58 O59 1.51(2) . ?
O59 O60 1.24(2) . ?
O60 O61 1.46(2) . ?
O61 O62 1.43(2) . ?
O62 O63 1.27(2) . ?
O64 O65 1.176(10) . ?
O64 O69 1.552(9) . ?
O65 O66 1.515(9) . ?
O66 O67 1.485(9) . ?
O67 O68 1.264(10) . ?
O68 O69 1.436(9) . ?
O72 O161 1.79(3) 3_666 ?
O74 C160 1.68(2) . ?
O76 O77 1.527(11) . ?
O77 O168 1.777(18) . ?
O79 O168 1.499(15) . ?
O80 O81 1.446(12) . ?
O86 O87 1.398(11) . ?
O88 C161 1.435(6) . ?
O95 O96 1.66(2) . ?
O98 O99 0.64(3) . ?
O103 C157 1.79(3) . ?
O104 C158 1.78(2) . ?
O105 O106 1.085(19) . ?
O107 C159 1.446(9) . ?
O109 O161 1.163(19) . ?
O111 O112 1.60(4) . ?
O118 O119 0.68(2) . ?
O120 O120 1.69(6) 3_566 ?
O126 O127 1.25(3) . ?
O139 O140 1.16(3) . ?
O142 O143 0.818(18) . ?
O144 O145 1.58(3) . ?
O161 O72 1.79(3) 3_666 ?
O165 O169 0.943(10) . ?
N1 C1 1.326(5) . ?
N1 C2 1.373(6) . ?
N2 C1 1.353(6) . ?
N2 C3 1.377(6) . ?
N2 C4 1.432(5) . ?
N3 C11 1.356(5) . ?
N3 C13 1.391(5) . ?
N3 C8 1.428(5) . ?
N4 C11 1.324(5) . ?
N4 C12 1.379(5) . ?
N5 C14 1.313(5) . ?
N5 C15 1.383(5) . ?
N6 C14 1.364(5) . ?
N6 C16 1.382(5) . ?
N6 C17 1.434(5) . ?
N7 C24 1.361(5) . ?
N7 C25 1.391(5) . ?
N7 C19 1.422(5) . ?
N8 C24 1.319(5) . ?
N8 C26 1.384(5) . ?
N9 C27 1.306(5) . ?
N9 C28 1.387(5) . ?
N10 C27 1.358(5) . ?
N10 C29 1.384(5) . ?
N10 C30 1.438(5) . ?
N11 C37 1.366(5) . ?
N11 C38 1.377(5) . ?
N11 C32 1.436(5) . ?
N12 C37 1.311(5) . ?
N12 C39 1.379(5) . ?
N13 C40 1.308(5) . ?
N13 C41 1.389(6) . ?
N14 C40 1.360(6) . ?
N14 C42 1.389(5) . ?
N14 C43 1.430(6) . ?
N15 C50 1.359(6) . ?
N15 C52 1.382(6) . ?
N15 C45 1.430(6) . ?
N16 C50 1.314(6) . ?
N16 C51 1.374(5) . ?
N17 C53 1.305(6) . ?
N17 C54 1.386(5) . ?
N18 C53 1.359(5) . ?
N18 C55 1.383(6) . ?
N18 C56 1.427(6) . ?
N19 C63 1.361(6) . ?
N19 C64 1.379(6) . ?
N19 C58 1.427(5) . ?
N20 C63 1.310(5) . ?
N20 C65 1.382(6) . ?
N21 C66 1.319(5) . ?
N21 C67 1.374(5) . ?
N22 C66 1.361(5) . ?
N22 C68 1.387(6) . ?
N22 C69 1.419(5) . ?
N23 C76 1.367(5) . ?
N23 C78 1.386(5) . ?
N23 C71 1.427(5) . ?
N24 C76 1.315(5) . ?
N24 C77 1.375(5) . ?
N25 C79 1.316(5) . ?
N25 C80 1.379(5) . ?
N26 C79 1.359(5) . ?
N26 C81 1.382(5) . ?
N26 C82 1.427(5) . ?
N27 C89 1.356(5) . ?
N27 C91 1.385(6) . ?
N27 C86 1.417(6) . ?
N28 C89 1.319(6) . ?
N28 C90 1.385(6) . ?
N29 C92 1.320(5) . ?
N29 C93 1.382(6) . ?
N30 C92 1.363(5) . ?
N30 C94 1.383(5) . ?
N30 C95 1.428(5) . ?
N31 C102 1.361(5) . ?
N31 C104 1.373(6) . ?
N31 C99 1.434(5) . ?
N32 C102 1.316(6) . ?
N32 C103 1.375(6) . ?
N33 C105 1.320(5) . ?
N33 C106 1.384(5) . ?
N34 C105 1.363(5) . ?
N34 C107 1.386(5) . ?
N34 C108 1.422(5) . ?
N35 C115 1.358(5) . ?
N35 C117 1.384(5) . ?
N35 C110 1.426(5) . ?
N36 C115 1.318(5) . ?
N36 C116 1.379(5) . ?
N37 C118 1.314(5) . ?
N37 C119 1.383(5) . ?
N38 C118 1.357(5) . ?
N38 C120 1.383(5) . ?
N38 C121 1.421(5) . ?
N39 C128 1.361(5) . ?
N39 C130 1.384(5) . ?
N39 C123 1.430(5) . ?
N40 C128 1.318(5) . ?
N40 C129 1.383(5) . ?
N41 C131 1.313(5) . ?
N41 C132 1.385(5) . ?
N42 C131 1.353(5) . ?
N42 C133 1.386(5) . ?
N42 C134 1.429(5) . ?
N43 C141 1.360(5) . ?
N43 C143 1.382(5) . ?
N43 C136 1.432(5) . ?
N44 C141 1.323(5) . ?
N44 C142 1.381(6) . ?
N45 C144 1.311(5) . ?
N45 C145 1.379(5) . ?
N46 C144 1.356(5) . ?
N46 C146 1.377(5) . ?
N46 C147 1.421(5) . ?
N47 C154 1.364(5) . ?
N47 C156 1.378(6) . ?
N47 C149 1.426(5) . ?
N48 C154 1.312(5) . ?
N48 C155 1.376(6) . ?
C1 H1 0.9500 . ?
C2 C3 1.356(7) . ?
C2 H2 0.9500 . ?
C3 H3 0.9500 . ?
C4 C5 1.387(6) . ?
C4 C9 1.390(6) . ?
C5 C6 1.390(6) . ?
C5 H5 0.9500 . ?
C6 C7 1.393(6) . ?
C6 C10 1.505(6) . ?
C7 C8 1.384(6) . ?
C7 H7 0.9500 . ?
C8 C9 1.397(6) . ?
C9 H9 0.9500 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11 0.9500 . ?
C12 C13 1.349(6) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C15 C16 1.354(6) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 C18 1.384(6) . ?
C17 C22 1.395(6) . ?
C18 C19 1.400(5) . ?
C18 H18 0.9500 . ?
C19 C20 1.386(6) . ?
C20 C21 1.391(6) . ?
C20 H20 0.9500 . ?
C21 C22 1.398(6) . ?
C21 C23 1.509(6) . ?
C22 H22 0.9500 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24 0.9500 . ?
C25 C26 1.358(6) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C28 C29 1.344(6) . ?
C28 H28 0.9500 . ?
C29 H29 0.9500 . ?
C30 C31 1.381(6) . ?
C30 C35 1.396(6) . ?
C31 C32 1.394(6) . ?
C31 H31 0.9500 . ?
C32 C33 1.397(6) . ?
C33 C34 1.395(6) . ?
C33 H33 0.9500 . ?
C34 C35 1.392(6) . ?
C34 C36 1.507(6) . ?
C35 H35 0.9500 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37 0.9500 . ?
C38 C39 1.347(6) . ?
C38 H38 0.9500 . ?
C39 H39 0.9500 . ?
C40 H40 0.9500 . ?
C41 C42 1.350(7) . ?
C41 H41 0.9500 . ?
C42 H42 0.9500 . ?
C43 C48 1.389(6) . ?
C43 C44 1.394(6) . ?
C44 C45 1.392(6) . ?
C44 H44 0.9500 . ?
C45 C46 1.387(6) . ?
C46 C47 1.398(6) . ?
C46 H46 0.9500 . ?
C47 C48 1.390(7) . ?
C47 C49 1.494(7) . ?
C48 H48 0.9500 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50 0.9500 . ?
C51 C52 1.362(6) . ?
C51 H51 0.9500 . ?
C52 H52 0.9500 . ?
C53 H53 0.9500 . ?
C54 C55 1.349(7) . ?
C56 C57 1.384(6) . ?
C56 C61 1.394(6) . ?
C57 C58 1.386(6) . ?
C57 H57 0.9500 . ?
C58 C59 1.395(6) . ?
C59 C60 1.396(7) . ?
C59 H59 0.9500 . ?
C60 C61 1.382(7) . ?
C60 C62 1.514(6) . ?
C61 H61 0.9500 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 H63 0.9500 . ?
C64 C65 1.350(6) . ?
C65 H65 0.9500 . ?
C66 H66 0.9500 . ?
C67 C68 1.352(6) . ?
C67 H67 0.9500 . ?
C68 H68 0.9500 . ?
C69 C74 1.379(6) . ?
C69 C70 1.394(6) . ?
C70 C71 1.389(6) . ?
C70 H70 0.9500 . ?
C71 C72 1.393(6) . ?
C72 C73 1.395(6) . ?
C72 H72 0.9500 . ?
C73 C74 1.383(7) . ?
C73 C75 1.510(6) . ?
C74 H74 0.9500 . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C76 H76 0.9500 . ?
C77 C78 1.348(6) . ?
C77 H77 0.9500 . ?
C78 H78 0.9500 . ?
C79 H79 0.9500 . ?
C80 C81 1.347(6) . ?
C80 H80 0.9500 . ?
C81 H81 0.9500 . ?
C82 C87 1.389(6) . ?
C82 C83 1.393(6) . ?
C83 C84 1.411(6) . ?
C83 H83 0.9500 . ?
C84 C85 1.377(6) . ?
C84 C88 1.502(6) . ?
C85 C86 1.390(6) . ?
C85 H85 0.9500 . ?
C86 C87 1.396(6) . ?
C87 H87 0.9500 . ?
C88 H88A 0.9800 . ?
C88 H88B 0.9800 . ?
C88 H88C 0.9800 . ?
C89 H89 0.9500 . ?
C90 C91 1.342(7) . ?
C90 H90 0.9500 . ?
C91 H91 0.9500 . ?
C92 H92 0.9500 . ?
C93 C94 1.354(7) . ?
C93 H93 0.9500 . ?
C94 H94 0.9500 . ?
C95 C96 1.383(6) . ?
C95 C100 1.394(6) . ?
C96 C97 1.392(6) . ?
C96 H96 0.9500 . ?
C97 C98 1.389(6) . ?
C97 C101 1.510(6) . ?
C98 C99 1.392(6) . ?
C98 H98 0.9500 . ?
C99 C100 1.394(6) . ?
C100 H100 0.9500 . ?
C101 H10D 0.9800 . ?
C101 H10E 0.9800 . ?
C101 H10F 0.9800 . ?
C102 H102 0.9500 . ?
C103 C104 1.340(8) . ?
C103 H103 0.9500 . ?
C104 H104 0.9500 . ?
C105 H105 0.9500 . ?
C106 C107 1.352(6) . ?
C106 H106 0.9500 . ?
C107 H107 0.9500 . ?
C108 C109 1.384(6) . ?
C108 C113 1.397(6) . ?
C109 C110 1.391(6) . ?
C109 H109 0.9500 . ?
C110 C111 1.394(6) . ?
C111 C112 1.393(6) . ?
C111 H111 0.9500 . ?
C112 C113 1.387(6) . ?
C112 C114 1.508(6) . ?
C113 H113 0.9500 . ?
C114 H11A 0.9800 . ?
C114 H11B 0.9800 . ?
C114 H11C 0.9800 . ?
C115 H115 0.9500 . ?
C116 C117 1.355(6) . ?
C116 H116 0.9500 . ?
C117 H117 0.9500 . ?
C118 H118 0.9500 . ?
C119 C120 1.352(6) . ?
C119 H119 0.9500 . ?
C120 H120 0.9500 . ?
C121 C122 1.386(6) . ?
C121 C126 1.396(6) . ?
C122 C123 1.385(6) . ?
C122 H122 0.9500 . ?
C123 C124 1.389(6) . ?
C124 C125 1.390(6) . ?
C124 H124 0.9500 . ?
C125 C126 1.393(6) . ?
C125 C127 1.510(6) . ?
C126 H126 0.9500 . ?
C127 H12A 0.9800 . ?
C127 H12B 0.9800 . ?
C127 H12C 0.9800 . ?
C128 H128 0.9500 . ?
C129 C130 1.349(6) . ?
C129 H129 0.9500 . ?
C130 H130 0.9500 . ?
C131 H131 0.9500 . ?
C132 C133 1.354(6) . ?
C132 H132 0.9500 . ?
C133 H133 0.9500 . ?
C134 C135 1.388(6) . ?
C134 C139 1.392(6) . ?
C135 C136 1.393(6) . ?
C135 H135 0.9500 . ?
C136 C137 1.386(6) . ?
C137 C138 1.395(6) . ?
C137 H137 0.9500 . ?
C138 C139 1.393(6) . ?
C138 C140 1.512(6) . ?
C139 H139 0.9500 . ?
C140 H14A 0.9800 . ?
C140 H14B 0.9800 . ?
C140 H14C 0.9800 . ?
C141 H141 0.9500 . ?
C142 C143 1.362(6) . ?
C142 H142 0.9500 . ?
C143 H143 0.9500 . ?
C144 H144 0.9500 . ?
C145 C146 1.358(6) . ?
C145 H145 0.9500 . ?
C146 H146 0.9500 . ?
C147 C148 1.387(6) . ?
C147 C152 1.395(6) . ?
C148 C149 1.402(6) . ?
C148 H148 0.9500 . ?
C149 C150 1.384(6) . ?
C150 C151 1.383(6) . ?
C150 H150 0.9500 . ?
C151 C152 1.386(6) . ?
C151 C153 1.518(6) . ?
C152 H152 0.9500 . ?
C153 H15A 0.9800 . ?
C153 H15B 0.9800 . ?
C153 H15C 0.9800 . ?
C154 H154 0.9500 . ?
C155 C156 1.352(7) . ?
C155 H155 0.9500 . ?
C156 H156 0.9500 . ?
C157 C158 1.78(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Ni1 O4 85.39(11) . . ?
O2 Ni1 O1 82.37(11) . . ?
O4 Ni1 O1 81.66(11) . . ?
O2 Ni1 O6 174.10(12) . . ?
O4 Ni1 O6 95.35(12) . . ?
O1 Ni1 O6 91.93(12) . . ?
O2 Ni1 O7 88.47(11) . . ?
O4 Ni1 O7 173.86(12) . . ?
O1 Ni1 O7 97.55(11) . . ?
O6 Ni1 O7 90.76(12) . . ?
O2 Ni1 O10 91.78(12) . . ?
O4 Ni1 O10 90.16(12) . . ?
O1 Ni1 O10 170.28(11) . . ?
O6 Ni1 O10 94.07(12) . . ?
O7 Ni1 O10 90.02(12) . . ?
O2 Ni1 Ni2 42.89(8) . . ?
O4 Ni1 Ni2 43.70(8) . . ?
O1 Ni1 Ni2 87.12(8) . . ?
O6 Ni1 Ni2 138.75(9) . . ?
O7 Ni1 Ni2 130.27(9) . . ?
O10 Ni1 Ni2 83.32(8) . . ?
O2 Ni2 N13 89.44(13) . . ?
O2 Ni2 N17 176.17(13) . . ?
N13 Ni2 N17 93.86(14) . . ?
O2 Ni2 O3 80.52(11) . . ?
N13 Ni2 O3 100.73(12) . . ?
N17 Ni2 O3 100.75(13) . . ?
O2 Ni2 O4 82.41(11) . . ?
N13 Ni2 O4 171.24(13) . . ?
N17 Ni2 O4 94.18(13) . . ?
O3 Ni2 O4 81.17(11) . . ?
O2 Ni2 O9 91.09(11) . . ?
N13 Ni2 O9 88.98(13) . . ?
N17 Ni2 O9 87.02(13) . . ?
O3 Ni2 O9 167.02(11) . . ?
O4 Ni2 O9 87.96(12) . . ?
O2 Ni2 Ni1 41.54(8) . . ?
N13 Ni2 Ni1 129.35(10) . . ?
N17 Ni2 Ni1 134.76(11) . . ?
O3 Ni2 Ni1 85.39(8) . . ?
O4 Ni2 Ni1 42.02(8) . . ?
O9 Ni2 Ni1 81.79(8) . . ?
O2 Ni3 O1 80.62(11) . . ?
O2 Ni3 O3 80.32(11) . . ?
O1 Ni3 O3 82.38(11) . . ?
O2 Ni3 N9 91.38(12) . . ?
O1 Ni3 N9 170.15(12) . . ?
O3 Ni3 N9 102.04(12) . . ?
O2 Ni3 N5 176.60(12) . . ?
O1 Ni3 N5 96.17(12) . . ?
O3 Ni3 N5 98.21(12) . . ?
N9 Ni3 N5 91.93(13) . . ?
O2 Ni3 O8 91.83(11) . . ?
O1 Ni3 O8 83.99(12) . . ?
O3 Ni3 O8 165.21(11) . . ?
N9 Ni3 O8 90.58(13) . . ?
N5 Ni3 O8 88.93(12) . . ?
O4 Ni4 O1 80.55(11) . . ?
O4 Ni4 N1 176.65(13) . . ?
O1 Ni4 N1 96.22(12) . . ?
O4 Ni4 N21 91.54(13) . . ?
O1 Ni4 N21 171.76(13) . . ?
N1 Ni4 N21 91.66(14) . . ?
O4 Ni4 O3 81.83(11) . . ?
O1 Ni4 O3 82.60(11) . . ?
N1 Ni4 O3 98.66(12) . . ?
N21 Ni4 O3 98.66(13) . . ?
O4 Ni4 O5 89.35(12) . . ?
O1 Ni4 O5 83.96(12) . . ?
N1 Ni4 O5 89.46(13) . . ?
N21 Ni4 O5 93.70(13) . . ?
O3 Ni4 O5 164.97(11) . . ?
O15 Ni5 N8 173.61(12) . . ?
O15 Ni5 O14 79.95(11) . . ?
N8 Ni5 O14 93.76(12) . . ?
O15 Ni5 O13 81.73(11) . . ?
N8 Ni5 O13 98.66(12) . . ?
O14 Ni5 O13 82.33(11) . . ?
O15 Ni5 N12 95.57(12) . . ?
N8 Ni5 N12 90.67(13) . . ?
O14 Ni5 N12 174.93(13) . . ?
O13 Ni5 N12 99.46(12) . . ?
O15 Ni5 O18 84.43(11) . . ?
N8 Ni5 O18 94.24(12) . . ?
O14 Ni5 O18 87.75(11) . . ?
O13 Ni5 O18 164.18(11) . . ?
N12 Ni5 O18 89.46(12) . . ?
O16 Ni6 N16 174.32(13) . . ?
O16 Ni6 O13 81.54(11) . . ?
N16 Ni6 O13 97.55(12) . . ?
O16 Ni6 O15 82.70(11) . . ?
N16 Ni6 O15 91.62(12) . . ?
O13 Ni6 O15 80.87(11) . . ?
O16 Ni6 N20 91.34(12) . . ?
N16 Ni6 N20 94.32(14) . . ?
O13 Ni6 N20 104.12(12) . . ?
O15 Ni6 N20 171.64(13) . . ?
O16 Ni6 O21 89.32(11) . . ?
N16 Ni6 O21 90.41(13) . . ?
O13 Ni6 O21 165.34(11) . . ?
O15 Ni6 O21 86.64(11) . . ?
N20 Ni6 O21 87.45(13) . . ?
N24 Ni7 O16 90.82(12) . . ?
N24 Ni7 N4 93.12(14) . . ?
O16 Ni7 N4 175.93(13) . . ?
N24 Ni7 O14 170.32(13) . . ?
O16 Ni7 O14 79.81(11) . . ?
N4 Ni7 O14 96.21(12) . . ?
N24 Ni7 O13 98.53(12) . . ?
O16 Ni7 O13 80.71(11) . . ?
N4 Ni7 O13 99.71(12) . . ?
O14 Ni7 O13 82.45(11) . . ?
N24 Ni7 O17 93.60(13) . . ?
O16 Ni7 O17 92.02(11) . . ?
N4 Ni7 O17 86.70(12) . . ?
O14 Ni7 O17 84.40(11) . . ?
O13 Ni7 O17 165.91(11) . . ?
O16 Ni8 O15 84.22(11) . . ?
O16 Ni8 O14 81.73(11) . . ?
O15 Ni8 O14 80.68(11) . . ?
O16 Ni8 O19 85.85(11) . . ?
O15 Ni8 O19 170.05(11) . . ?
O14 Ni8 O19 97.21(11) . . ?
O16 Ni8 O20 175.95(11) . . ?
O15 Ni8 O20 93.85(11) . . ?
O14 Ni8 O20 94.45(11) . . ?
O19 Ni8 O20 96.01(11) . . ?
O16 Ni8 O22 93.76(11) . . ?
O15 Ni8 O22 90.75(11) . . ?
O14 Ni8 O22 170.65(11) . . ?
O19 Ni8 O22 90.60(11) . . ?
O20 Ni8 O22 89.82(11) . . ?
O32 Ni9 O30 82.44(12) . . ?
O32 Ni9 O31 82.37(12) . . ?
O30 Ni9 O31 82.33(12) . . ?
O32 Ni9 O35 175.12(12) . . ?
O30 Ni9 O35 92.86(12) . . ?
O31 Ni9 O35 95.74(12) . . ?
O32 Ni9 O36 96.49(12) . . ?
O30 Ni9 O36 176.90(13) . . ?
O31 Ni9 O36 94.65(13) . . ?
O35 Ni9 O36 88.13(13) . . ?
O32 Ni9 O38 89.15(15) . . ?
O30 Ni9 O38 96.45(16) . . ?
O31 Ni9 O38 171.52(15) . . ?
O35 Ni9 O38 92.70(15) . . ?
O36 Ni9 O38 86.43(17) . . ?
N36 Ni10 O29 99.65(12) . . ?
N36 Ni10 O32 173.11(13) . . ?
O29 Ni10 O32 80.99(12) . . ?
N36 Ni10 O30 93.18(12) . . ?
O29 Ni10 O30 81.82(11) . . ?
O32 Ni10 O30 80.09(12) . . ?
N36 Ni10 N32 91.35(14) . . ?
O29 Ni10 N32 101.15(13) . . ?
O32 Ni10 N32 95.26(13) . . ?
O30 Ni10 N32 174.09(13) . . ?
N36 Ni10 O158 87.62(14) . . ?
O29 Ni10 O158 166.09(12) . . ?
O32 Ni10 O158 90.39(13) . . ?
O30 Ni10 O158 85.98(12) . . ?
N32 Ni10 O158 90.44(14) . . ?
N40 Ni11 O31 173.56(13) . . ?
N40 Ni11 O29 97.68(12) . . ?
O31 Ni11 O29 82.12(11) . . ?
N40 Ni11 O30 93.17(13) . . ?
O31 Ni11 O30 80.43(12) . . ?
O29 Ni11 O30 81.31(11) . . ?
N40 Ni11 N44 93.03(14) . . ?
O31 Ni11 N44 93.38(13) . . ?
O29 Ni11 N44 97.76(12) . . ?
O30 Ni11 N44 173.81(13) . . ?
N40 Ni11 O34 86.56(12) . . ?
O31 Ni11 O34 93.05(12) . . ?
O29 Ni11 O34 173.06(11) . . ?
O30 Ni11 O34 93.02(11) . . ?
N44 Ni11 O34 87.46(13) . . ?
N28 Ni12 O32 90.99(13) . . ?
N28 Ni12 O31 171.70(14) . . ?
O32 Ni12 O31 80.87(12) . . ?
N28 Ni12 O29 98.01(13) . . ?
O32 Ni12 O29 81.25(11) . . ?
O31 Ni12 O29 82.43(11) . . ?
N28 Ni12 N48 91.42(15) . . ?
O32 Ni12 N48 176.04(14) . . ?
O31 Ni12 N48 96.62(13) . . ?
O29 Ni12 N48 101.51(13) . . ?
N28 Ni12 O33 91.79(15) . . ?
O32 Ni12 O33 87.90(13) . . ?
O31 Ni12 O33 86.33(13) . . ?
O29 Ni12 O33 165.46(12) . . ?
N48 Ni12 O33 88.88(14) . . ?
O44 Ni13 N37 175.53(13) . . ?
O44 Ni13 O42 81.99(11) . . ?
N37 Ni13 O42 98.88(12) . . ?
O44 Ni13 N41 91.00(12) . . ?
N37 Ni13 N41 93.22(14) . . ?
O42 Ni13 N41 97.54(12) . . ?
O44 Ni13 O43 79.76(11) . . ?
N37 Ni13 O43 96.01(13) . . ?
O42 Ni13 O43 81.38(11) . . ?
N41 Ni13 O43 170.76(12) . . ?
O44 Ni13 O47 91.85(11) . . ?
N37 Ni13 O47 86.71(13) . . ?
O42 Ni13 O47 170.45(12) . . ?
N41 Ni13 O47 89.84(13) . . ?
O43 Ni13 O47 90.36(12) . . ?
O45 Ni14 N33 175.00(13) . . ?
O45 Ni14 O42 80.95(11) . . ?
N33 Ni14 O42 98.56(12) . . ?
O45 Ni14 N29 92.44(12) . . ?
N33 Ni14 N29 92.55(13) . . ?
O42 Ni14 N29 99.86(13) . . ?
O45 Ni14 O43 79.78(11) . . ?
N33 Ni14 O43 95.23(12) . . ?
O42 Ni14 O43 81.44(11) . . ?
N29 Ni14 O43 171.84(12) . . ?
O45 Ni14 O46 88.23(12) . . ?
N33 Ni14 O46 91.36(13) . . ?
O42 Ni14 O46 165.33(12) . . ?
N29 Ni14 O46 90.41(14) . . ?
O43 Ni14 O46 86.94(12) . . ?
O45 Ni15 N45 174.61(12) . . ?
O45 Ni15 O42 81.46(11) . . ?
N45 Ni15 O42 101.44(12) . . ?
O45 Ni15 N25 92.51(12) . . ?
N45 Ni15 N25 91.44(13) . . ?
O42 Ni15 N25 100.15(12) . . ?
O45 Ni15 O44 82.02(11) . . ?
N45 Ni15 O44 93.92(12) . . ?
O42 Ni15 O44 80.68(11) . . ?
N25 Ni15 O44 174.30(13) . . ?
O45 Ni15 O49 86.77(11) . . ?
N45 Ni15 O49 89.63(12) . . ?
O42 Ni15 O49 165.27(11) . . ?
N25 Ni15 O49 89.14(12) . . ?
O44 Ni15 O49 88.96(11) . . ?
O45 Ni16 O44 83.95(11) . . ?
O45 Ni16 O43 81.00(11) . . ?
O44 Ni16 O43 80.84(11) . . ?
O45 Ni16 O48 88.74(12) . . ?
O44 Ni16 O48 172.56(12) . . ?
O43 Ni16 O48 99.38(12) . . ?
O45 Ni16 O53 175.58(12) . . ?
O44 Ni16 O53 99.10(12) . . ?
O43 Ni16 O53 96.28(11) . . ?
O48 Ni16 O53 88.28(12) . . ?
O45 Ni16 O51 92.97(11) . . ?
O44 Ni16 O51 90.71(11) . . ?
O43 Ni16 O51 170.07(11) . . ?
O48 Ni16 O51 88.31(12) . . ?
O53 Ni16 O51 90.19(11) . . ?
O12 S1 O9 109.98(19) . . ?
O12 S1 O11 109.2(2) . . ?
O9 S1 O11 109.74(19) . . ?
O12 S1 O10 108.69(18) . . ?
O9 S1 O10 110.31(17) . . ?
O11 S1 O10 108.89(18) . . ?
O23 S2 O24 109.46(18) . . ?
O23 S2 O21 109.64(18) . . ?
O24 S2 O21 109.81(17) . . ?
O23 S2 O22 108.94(18) . . ?
O24 S2 O22 109.63(17) . . ?
O21 S2 O22 109.34(17) . . ?
O67 S3 O64 143.8(4) . . ?
O67 S3 O65 115.6(3) . . ?
O64 S3 O65 48.4(4) . . ?
O67 S3 O68 52.4(4) . . ?
O64 S3 O68 115.5(5) . . ?
O65 S3 O68 141.1(4) . . ?
O67 S3 O70 106.8(3) . . ?
O64 S3 O70 109.2(4) . . ?
O65 S3 O70 107.5(3) . . ?
O68 S3 O70 111.4(4) . . ?
O67 S3 O69 108.0(3) . . ?
O64 S3 O69 62.5(4) . . ?
O65 S3 O69 108.4(3) . . ?
O68 S3 O69 57.3(4) . . ?
O70 S3 O69 110.5(3) . . ?
O67 S3 O66 57.6(3) . . ?
O64 S3 O66 102.4(4) . . ?
O65 S3 O66 58.8(3) . . ?
O68 S3 O66 103.4(4) . . ?
O70 S3 O66 114.7(4) . . ?
O69 S3 O66 134.8(4) . . ?
O27 S4 O28 110.9(2) . . ?
O27 S4 O26 109.58(18) . . ?
O28 S4 O26 108.9(2) . . ?
O27 S4 O25 109.96(18) . . ?
O28 S4 O25 108.91(18) . . ?
O26 S4 O25 108.53(18) . . ?
O52 S5 O50 109.42(17) . . ?
O52 S5 O49 108.61(17) . . ?
O50 S5 O49 110.89(17) . . ?
O52 S5 O51 108.36(17) . . ?
O50 S5 O51 108.64(17) . . ?
O49 S5 O51 110.87(16) . . ?
O63 S6 O59 124.0(14) . . ?
O63 S6 O60 147.5(9) . . ?
O59 S6 O60 51.5(10) . . ?
O63 S6 O62 53.3(10) . . ?
O59 S6 O62 147.2(11) . . ?
O60 S6 O62 110.6(2) . . ?
O63 S6 O57 102.9(9) . . ?
O59 S6 O57 102.3(11) . . ?
O60 S6 O57 109.5(2) . . ?
O62 S6 O57 110.2(2) . . ?
O63 S6 O58 61.3(10) . . ?
O59 S6 O58 63.1(10) . . ?
O60 S6 O58 107.7(2) . . ?
O62 S6 O58 107.7(2) . . ?
O57 S6 O58 111.0(2) . . ?
O63 S6 O61 107.3(13) . . ?
O59 S6 O61 107.1(13) . . ?
O60 S6 O61 57.1(8) . . ?
O62 S6 O61 55.6(8) . . ?
O57 S6 O61 113.4(10) . . ?
O58 S6 O61 135.6(10) . . ?
O39 S7 O41 109.8(3) . . ?
O39 S7 O40 110.2(2) . . ?
O41 S7 O40 110.2(2) . . ?
O39 S7 O38 109.5(2) . . ?
O41 S7 O38 107.3(3) . . ?
O40 S7 O38 109.8(3) . . ?
O39 S7 O37 83.0(5) . . ?
O41 S7 O37 78.2(6) . . ?
O40 S7 O37 159.4(6) . . ?
O38 S7 O37 49.8(6) . . ?
O56 S8 O54 110.35(18) . . ?
O56 S8 O55 110.50(19) . . ?
O54 S8 O55 109.15(19) . . ?
O56 S8 O53 108.63(17) . . ?
O54 S8 O53 109.23(18) . . ?
O55 S8 O53 108.96(17) . . ?
Ni1 O1 Ni4 97.93(12) . . ?
Ni1 O1 Ni3 97.08(12) . . ?
Ni4 O1 Ni3 96.94(11) . . ?
Ni1 O2 Ni2 95.57(12) . . ?
Ni1 O2 Ni3 99.09(13) . . ?
Ni2 O2 Ni3 99.98(12) . . ?
Ni4 O3 Ni2 97.68(11) . . ?
Ni4 O3 Ni3 96.10(11) . . ?
Ni2 O3 Ni3 98.46(11) . . ?
Ni1 O4 Ni4 99.49(12) . . ?
Ni1 O4 Ni2 94.28(12) . . ?
Ni4 O4 Ni2 98.39(12) . . ?
S1 O9 Ni2 129.63(18) . . ?
S1 O10 Ni1 130.50(17) . . ?
Ni6 O13 Ni7 97.75(11) . . ?
Ni6 O13 Ni5 97.73(11) . . ?
Ni7 O13 Ni5 96.51(11) . . ?
Ni8 O14 Ni7 98.25(12) . . ?
Ni8 O14 Ni5 98.65(12) . . ?
Ni7 O14 Ni5 96.60(11) . . ?
Ni8 O15 Ni5 100.19(12) . . ?
Ni8 O15 Ni6 94.36(11) . . ?
Ni5 O15 Ni6 98.85(11) . . ?
Ni8 O16 Ni6 96.33(12) . . ?
Ni8 O16 Ni7 99.35(12) . . ?
Ni6 O16 Ni7 99.14(12) . . ?
S2 O21 Ni6 124.76(17) . . ?
S2 O22 Ni8 122.20(16) . . ?
Ni12 O29 Ni10 98.24(12) . . ?
Ni12 O29 Ni11 96.76(12) . . ?
Ni10 O29 Ni11 97.90(12) . . ?
Ni9 O30 Ni10 97.96(12) . . ?
Ni9 O30 Ni11 98.19(13) . . ?
Ni10 O30 Ni11 97.63(11) . . ?
Ni9 O31 Ni12 97.37(13) . . ?
Ni9 O31 Ni11 98.18(13) . . ?
Ni12 O31 Ni11 97.25(12) . . ?
Ni9 O32 Ni12 98.31(13) . . ?
Ni9 O32 Ni10 98.25(12) . . ?
Ni12 O32 Ni10 98.39(12) . . ?
O158 O37 O38 124.5(12) . . ?
O158 O37 S7 152.9(12) . . ?
O38 O37 S7 50.9(6) . . ?
O37 O38 S7 79.3(7) . . ?
O37 O38 Ni9 116.1(7) . . ?
S7 O38 Ni9 123.1(3) . . ?
Ni13 O42 Ni15 97.93(11) . . ?
Ni13 O42 Ni14 98.23(11) . . ?
Ni15 O42 Ni14 97.13(12) . . ?
Ni16 O43 Ni14 98.00(12) . . ?
Ni16 O43 Ni13 97.89(11) . . ?
Ni14 O43 Ni13 97.29(11) . . ?
Ni16 O44 Ni13 100.84(12) . . ?
Ni16 O44 Ni15 94.93(12) . . ?
Ni13 O44 Ni15 98.34(11) . . ?
Ni16 O45 Ni15 96.83(12) . . ?
Ni16 O45 Ni14 100.32(12) . . ?
Ni15 O45 Ni14 99.21(12) . . ?
S5 O49 Ni15 124.65(17) . . ?
S5 O51 Ni16 123.89(16) . . ?
S8 O53 Ni16 126.00(17) . . ?
O63 O58 S6 54.5(8) . . ?
O63 O58 O59 108.6(11) . . ?
S6 O58 O59 54.4(8) . . ?
O60 O59 S6 67.8(11) . . ?
O60 O59 O58 121.0(16) . . ?
S6 O59 O58 62.5(9) . . ?
O59 O60 O61 124.0(13) . . ?
O59 O60 S6 60.7(9) . . ?
O61 O60 S6 65.5(9) . . ?
O62 O61 O60 113.2(14) . . ?
O62 O61 S6 58.1(8) . . ?
O60 O61 S6 57.3(7) . . ?
O63 O62 O61 123.0(13) . . ?
O63 O62 S6 58.9(10) . . ?
O61 O62 S6 66.3(8) . . ?
O62 O63 S6 67.8(10) . . ?
O62 O63 O58 122.4(15) . . ?
S6 O63 O58 64.2(10) . . ?
O65 O64 S3 66.0(4) . . ?
O65 O64 O69 124.9(6) . . ?
S3 O64 O69 62.6(3) . . ?
O64 O65 S3 65.6(4) . . ?
O64 O65 O66 124.9(6) . . ?
S3 O65 O66 67.1(4) . . ?
O67 O66 O65 107.5(5) . . ?
O67 O66 S3 54.1(3) . . ?
O65 O66 S3 54.1(3) . . ?
O68 O67 S3 64.3(4) . . ?
O68 O67 O66 122.5(6) . . ?
S3 O67 O66 68.2(4) . . ?
O67 O68 O69 126.3(6) . . ?
O67 O68 S3 63.3(4) . . ?
O69 O68 S3 65.4(4) . . ?
O68 O69 O64 108.4(5) . . ?
O68 O69 S3 57.3(4) . . ?
O64 O69 S3 54.9(3) . . ?
O76 O77 O168 69.6(6) . . ?
O37 O158 Ni10 120.8(8) . . ?
O109 O161 O72 142.2(15) . 3_666 ?
O79 O168 O77 159.0(11) . . ?
C1 N1 C2 105.9(4) . . ?
C1 N1 Ni4 127.3(3) . . ?
C2 N1 Ni4 126.8(3) . . ?
C1 N2 C3 107.4(4) . . ?
C1 N2 C4 126.4(4) . . ?
C3 N2 C4 126.2(4) . . ?
C11 N3 C13 107.0(3) . . ?
C11 N3 C8 127.4(3) . . ?
C13 N3 C8 125.5(3) . . ?
C11 N4 C12 105.9(3) . . ?
C11 N4 Ni7 130.4(3) . . ?
C12 N4 Ni7 123.3(3) . . ?
C14 N5 C15 106.3(3) . . ?
C14 N5 Ni3 128.1(3) . . ?
C15 N5 Ni3 125.6(3) . . ?
C14 N6 C16 107.2(3) . . ?
C14 N6 C17 127.2(3) . . ?
C16 N6 C17 125.5(3) . . ?
C24 N7 C25 106.7(3) . . ?
C24 N7 C19 127.6(3) . . ?
C25 N7 C19 125.6(3) . . ?
C24 N8 C26 106.4(3) . . ?
C24 N8 Ni5 127.7(3) . . ?
C26 N8 Ni5 125.7(3) . . ?
C27 N9 C28 105.8(3) . . ?
C27 N9 Ni3 130.1(3) . . ?
C28 N9 Ni3 123.3(3) . . ?
C27 N10 C29 106.7(3) . . ?
C27 N10 C30 126.4(3) . . ?
C29 N10 C30 126.3(4) . . ?
C37 N11 C38 106.5(4) . . ?
C37 N11 C32 127.5(4) . . ?
C38 N11 C32 125.5(4) . . ?
C37 N12 C39 105.6(3) . . ?
C37 N12 Ni5 131.4(3) . . ?
C39 N12 Ni5 122.0(3) . . ?
C40 N13 C41 105.8(4) . . ?
C40 N13 Ni2 129.9(3) . . ?
C41 N13 Ni2 123.2(3) . . ?
C40 N14 C42 107.2(4) . . ?
C40 N14 C43 126.5(4) . . ?
C42 N14 C43 126.2(4) . . ?
C50 N15 C52 107.0(4) . . ?
C50 N15 C45 126.8(4) . . ?
C52 N15 C45 126.2(4) . . ?
C50 N16 C51 106.0(3) . . ?
C50 N16 Ni6 128.8(3) . . ?
C51 N16 Ni6 124.7(3) . . ?
C53 N17 C54 106.1(4) . . ?
C53 N17 Ni2 129.8(3) . . ?
C54 N17 Ni2 123.9(3) . . ?
C53 N18 C55 106.7(4) . . ?
C53 N18 C56 127.0(4) . . ?
C55 N18 C56 126.2(4) . . ?
C63 N19 C64 106.8(4) . . ?
C63 N19 C58 126.7(4) . . ?
C64 N19 C58 126.4(4) . . ?
C63 N20 C65 105.8(4) . . ?
C63 N20 Ni6 131.3(3) . . ?
C65 N20 Ni6 122.9(3) . . ?
C66 N21 C67 106.6(3) . . ?
C66 N21 Ni4 127.4(3) . . ?
C67 N21 Ni4 125.6(3) . . ?
C66 N22 C68 107.5(3) . . ?
C66 N22 C69 126.6(4) . . ?
C68 N22 C69 125.9(4) . . ?
C76 N23 C78 107.2(3) . . ?
C76 N23 C71 127.6(3) . . ?
C78 N23 C71 125.2(3) . . ?
C76 N24 C77 106.3(3) . . ?
C76 N24 Ni7 132.0(3) . . ?
C77 N24 Ni7 121.6(3) . . ?
C79 N25 C80 106.0(3) . . ?
C79 N25 Ni15 130.4(3) . . ?
C80 N25 Ni15 123.6(3) . . ?
C79 N26 C81 106.8(3) . . ?
C79 N26 C82 127.9(3) . . ?
C81 N26 C82 125.3(3) . . ?
C89 N27 C91 106.4(4) . . ?
C89 N27 C86 127.3(3) . . ?
C91 N27 C86 126.2(4) . . ?
C89 N28 C90 105.6(4) . . ?
C89 N28 Ni12 130.8(3) . . ?
C90 N28 Ni12 123.4(3) . . ?
C92 N29 C93 105.7(3) . . ?
C92 N29 Ni14 131.4(3) . . ?
C93 N29 Ni14 122.9(3) . . ?
C92 N30 C94 106.4(4) . . ?
C92 N30 C95 127.8(3) . . ?
C94 N30 C95 125.6(4) . . ?
C102 N31 C104 105.7(4) . . ?
C102 N31 C99 128.3(4) . . ?
C104 N31 C99 125.9(4) . . ?
C102 N32 C103 105.1(4) . . ?
C102 N32 Ni10 132.9(3) . . ?
C103 N32 Ni10 121.8(3) . . ?
C105 N33 C106 106.0(3) . . ?
C105 N33 Ni14 127.8(3) . . ?
C106 N33 Ni14 126.1(3) . . ?
C105 N34 C107 107.1(3) . . ?
C105 N34 C108 126.9(3) . . ?
C107 N34 C108 125.9(3) . . ?
C115 N35 C117 107.3(3) . . ?
C115 N35 C110 126.8(3) . . ?
C117 N35 C110 125.9(3) . . ?
C115 N36 C116 106.3(3) . . ?
C115 N36 Ni10 128.0(3) . . ?
C116 N36 Ni10 125.7(3) . . ?
C118 N37 C119 105.6(3) . . ?
C118 N37 Ni13 128.1(3) . . ?
C119 N37 Ni13 126.1(3) . . ?
C118 N38 C120 106.7(3) . . ?
C118 N38 C121 126.8(3) . . ?
C120 N38 C121 126.5(3) . . ?
C128 N39 C130 107.1(3) . . ?
C128 N39 C123 127.4(3) . . ?
C130 N39 C123 125.5(3) . . ?
C128 N40 C129 106.0(3) . . ?
C128 N40 Ni11 129.5(3) . . ?
C129 N40 Ni11 124.4(3) . . ?
C131 N41 C132 106.2(3) . . ?
C131 N41 Ni13 128.9(3) . . ?
C132 N41 Ni13 123.9(3) . . ?
C131 N42 C133 107.1(3) . . ?
C131 N42 C134 127.3(3) . . ?
C133 N42 C134 125.6(4) . . ?
C141 N43 C143 107.6(3) . . ?
C141 N43 C136 127.5(3) . . ?
C143 N43 C136 124.7(3) . . ?
C141 N44 C142 105.9(3) . . ?
C141 N44 Ni11 128.7(3) . . ?
C142 N44 Ni11 125.0(3) . . ?
C144 N45 C145 106.3(3) . . ?
C144 N45 Ni15 129.0(3) . . ?
C145 N45 Ni15 123.8(3) . . ?
C144 N46 C146 106.7(3) . . ?
C144 N46 C147 126.7(3) . . ?
C146 N46 C147 126.5(3) . . ?
C154 N47 C156 107.0(4) . . ?
C154 N47 C149 127.3(4) . . ?
C156 N47 C149 125.7(4) . . ?
C154 N48 C155 106.2(4) . . ?
C154 N48 Ni12 130.7(3) . . ?
C155 N48 Ni12 122.6(3) . . ?
N1 C1 N2 110.8(4) . . ?
N1 C1 H1 124.6 . . ?
N2 C1 H1 124.6 . . ?
C3 C2 N1 110.0(4) . . ?
C3 C2 H2 125.0 . . ?
N1 C2 H2 125.0 . . ?
C2 C3 N2 106.0(4) . . ?
C2 C3 H3 127.0 . . ?
N2 C3 H3 127.0 . . ?
C5 C4 C9 122.1(4) . . ?
C5 C4 N2 118.9(4) . . ?
C9 C4 N2 119.0(4) . . ?
C4 C5 C6 119.9(4) . . ?
C4 C5 H5 120.0 . . ?
C6 C5 H5 120.0 . . ?
C5 C6 C7 118.9(4) . . ?
C5 C6 C10 120.8(4) . . ?
C7 C6 C10 120.3(4) . . ?
C8 C7 C6 120.5(4) . . ?
C8 C7 H7 119.7 . . ?
C6 C7 H7 119.7 . . ?
C7 C8 C9 121.4(4) . . ?
C7 C8 N3 119.3(4) . . ?
C9 C8 N3 119.3(4) . . ?
C4 C9 C8 117.2(4) . . ?
C4 C9 H9 121.4 . . ?
C8 C9 H9 121.4 . . ?
C6 C10 H10A 109.5 . . ?
C6 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C6 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N4 C11 N3 110.9(4) . . ?
N4 C11 H11 124.5 . . ?
N3 C11 H11 124.5 . . ?
C13 C12 N4 110.2(4) . . ?
C13 C12 H12 124.9 . . ?
N4 C12 H12 124.9 . . ?
C12 C13 N3 106.0(4) . . ?
C12 C13 H13 127.0 . . ?
N3 C13 H13 127.0 . . ?
N5 C14 N6 110.7(3) . . ?
N5 C14 H14 124.6 . . ?
N6 C14 H14 124.6 . . ?
C16 C15 N5 109.8(3) . . ?
C16 C15 H15 125.1 . . ?
N5 C15 H15 125.1 . . ?
C15 C16 N6 105.9(3) . . ?
C15 C16 H16 127.0 . . ?
N6 C16 H16 127.0 . . ?
C18 C17 C22 122.0(4) . . ?
C18 C17 N6 120.0(4) . . ?
C22 C17 N6 117.9(3) . . ?
C17 C18 C19 117.4(4) . . ?
C17 C18 H18 121.3 . . ?
C19 C18 H18 121.3 . . ?
C20 C19 C18 121.5(4) . . ?
C20 C19 N7 119.3(4) . . ?
C18 C19 N7 119.2(3) . . ?
C19 C20 C21 120.4(4) . . ?
C19 C20 H20 119.8 . . ?
C21 C20 H20 119.8 . . ?
C20 C21 C22 118.9(4) . . ?
C20 C21 C23 120.3(4) . . ?
C22 C21 C23 120.8(4) . . ?
C17 C22 C21 119.7(4) . . ?
C17 C22 H22 120.2 . . ?
C21 C22 H22 120.2 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N8 C24 N7 111.1(3) . . ?
N8 C24 H24 124.4 . . ?
N7 C24 H24 124.4 . . ?
C26 C25 N7 106.3(4) . . ?
C26 C25 H25 126.8 . . ?
N7 C25 H25 126.8 . . ?
C25 C26 N8 109.5(4) . . ?
C25 C26 H26 125.3 . . ?
N8 C26 H26 125.3 . . ?
N9 C27 N10 111.5(4) . . ?
N9 C27 H27 124.3 . . ?
N10 C27 H27 124.3 . . ?
C29 C28 N9 109.9(4) . . ?
C29 C28 H28 125.1 . . ?
N9 C28 H28 125.1 . . ?
C28 C29 N10 106.2(4) . . ?
C28 C29 H29 126.9 . . ?
N10 C29 H29 126.9 . . ?
C31 C30 C35 122.1(4) . . ?
C31 C30 N10 118.9(4) . . ?
C35 C30 N10 119.0(4) . . ?
C30 C31 C32 117.5(4) . . ?
C30 C31 H31 121.2 . . ?
C32 C31 H31 121.2 . . ?
C31 C32 C33 121.5(4) . . ?
C31 C32 N11 119.1(4) . . ?
C33 C32 N11 119.4(4) . . ?
C34 C33 C32 120.2(4) . . ?
C34 C33 H33 119.9 . . ?
C32 C33 H33 119.9 . . ?
C35 C34 C33 118.7(4) . . ?
C35 C34 C36 121.1(4) . . ?
C33 C34 C36 120.2(4) . . ?
C34 C35 C30 120.0(4) . . ?
C34 C35 H35 120.0 . . ?
C30 C35 H35 120.0 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
N12 C37 N11 111.3(4) . . ?
N12 C37 H37 124.4 . . ?
N11 C37 H37 124.4 . . ?
C39 C38 N11 106.3(4) . . ?
C39 C38 H38 126.9 . . ?
N11 C38 H38 126.9 . . ?
C38 C39 N12 110.2(4) . . ?
C38 C39 H39 124.9 . . ?
N12 C39 H39 124.9 . . ?
N13 C40 N14 111.2(4) . . ?
N13 C40 H40 124.4 . . ?
N14 C40 H40 124.4 . . ?
C42 C41 N13 110.3(4) . . ?
C42 C41 H41 124.9 . . ?
N13 C41 H41 124.9 . . ?
C41 C42 N14 105.4(4) . . ?
C41 C42 H42 127.3 . . ?
N14 C42 H42 127.3 . . ?
C48 C43 C44 121.8(4) . . ?
C48 C43 N14 119.7(4) . . ?
C44 C43 N14 118.4(4) . . ?
C45 C44 C43 117.2(4) . . ?
C45 C44 H44 121.4 . . ?
C43 C44 H44 121.4 . . ?
C46 C45 C44 121.9(4) . . ?
C46 C45 N15 120.1(4) . . ?
C44 C45 N15 118.0(4) . . ?
C45 C46 C47 120.1(4) . . ?
C45 C46 H46 119.9 . . ?
C47 C46 H46 119.9 . . ?
C48 C47 C46 118.8(4) . . ?
C48 C47 C49 121.0(4) . . ?
C46 C47 C49 120.2(4) . . ?
C47 C48 C43 120.1(4) . . ?
C47 C48 H48 119.9 . . ?
C43 C48 H48 119.9 . . ?
C47 C49 H49A 109.5 . . ?
C47 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C47 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
N16 C50 N15 111.3(4) . . ?
N16 C50 H50 124.4 . . ?
N15 C50 H50 124.4 . . ?
C52 C51 N16 110.0(4) . . ?
C52 C51 H51 125.0 . . ?
N16 C51 H51 125.0 . . ?
C51 C52 N15 105.7(4) . . ?
C51 C52 H52 127.2 . . ?
N15 C52 H52 127.2 . . ?
N17 C53 N18 111.4(4) . . ?
N17 C53 H53 124.3 . . ?
N18 C53 H53 124.3 . . ?
C55 C54 N17 109.6(4) . . ?
C54 C55 N18 106.2(4) . . ?
C57 C56 C61 121.0(4) . . ?
C57 C56 N18 119.7(4) . . ?
C61 C56 N18 119.3(4) . . ?
C56 C57 C58 118.5(4) . . ?
C56 C57 H57 120.8 . . ?
C58 C57 H57 120.8 . . ?
C57 C58 C59 121.1(4) . . ?
C57 C58 N19 119.9(4) . . ?
C59 C58 N19 119.0(4) . . ?
C60 C59 C58 119.8(4) . . ?
C60 C59 H59 120.1 . . ?
C58 C59 H59 120.1 . . ?
C61 C60 C59 119.1(4) . . ?
C61 C60 C62 120.3(4) . . ?
C59 C60 C62 120.6(4) . . ?
C60 C61 C56 120.4(4) . . ?
C60 C61 H61 119.8 . . ?
C56 C61 H61 119.8 . . ?
C60 C62 H62A 109.5 . . ?
C60 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C60 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
N20 C63 N19 111.3(4) . . ?
N20 C63 H63 124.3 . . ?
N19 C63 H63 124.3 . . ?
C65 C64 N19 106.1(4) . . ?
C64 C65 N20 110.0(4) . . ?
C64 C65 H65 125.0 . . ?
N20 C65 H65 125.0 . . ?
N21 C66 N22 110.2(4) . . ?
N21 C66 H66 124.9 . . ?
N22 C66 H66 124.9 . . ?
C68 C67 N21 110.1(4) . . ?
C68 C67 H67 125.0 . . ?
N21 C67 H67 125.0 . . ?
C67 C68 N22 105.6(4) . . ?
C67 C68 H68 127.2 . . ?
N22 C68 H68 127.2 . . ?
C74 C69 C70 121.5(4) . . ?
C74 C69 N22 119.2(4) . . ?
C70 C69 N22 119.3(4) . . ?
C71 C70 C69 117.8(4) . . ?
C71 C70 H70 121.1 . . ?
C69 C70 H70 121.1 . . ?
C70 C71 C72 121.5(4) . . ?
C70 C71 N23 120.2(4) . . ?
C72 C71 N23 118.3(4) . . ?
C71 C72 C73 119.4(4) . . ?
C71 C72 H72 120.3 . . ?
C73 C72 H72 120.3 . . ?
C74 C73 C72 119.6(4) . . ?
C74 C73 C75 120.7(4) . . ?
C72 C73 C75 119.6(4) . . ?
C69 C74 C73 120.2(4) . . ?
C69 C74 H74 119.9 . . ?
C73 C74 H74 119.9 . . ?
C73 C75 H75A 109.5 . . ?
C73 C75 H75B 109.5 . . ?
H75A C75 H75B 109.5 . . ?
C73 C75 H75C 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
N24 C76 N23 110.4(3) . . ?
N24 C76 H76 124.8 . . ?
N23 C76 H76 124.8 . . ?
C78 C77 N24 110.4(4) . . ?
C78 C77 H77 124.8 . . ?
N24 C77 H77 124.8 . . ?
C77 C78 N23 105.7(4) . . ?
C77 C78 H78 127.2 . . ?
N23 C78 H78 127.2 . . ?
N25 C79 N26 111.0(3) . . ?
N25 C79 H79 124.5 . . ?
N26 C79 H79 124.5 . . ?
C81 C80 N25 109.9(4) . . ?
C81 C80 H80 125.0 . . ?
N25 C80 H80 125.0 . . ?
C80 C81 N26 106.3(4) . . ?
C80 C81 H81 126.9 . . ?
N26 C81 H81 126.9 . . ?
C87 C82 C83 121.6(4) . . ?
C87 C82 N26 119.6(4) . . ?
C83 C82 N26 118.8(4) . . ?
C82 C83 C84 119.5(4) . . ?
C82 C83 H83 120.2 . . ?
C84 C83 H83 120.2 . . ?
C85 C84 C83 119.1(4) . . ?
C85 C84 C88 119.5(4) . . ?
C83 C84 C88 121.4(4) . . ?
C84 C85 C86 120.7(4) . . ?
C84 C85 H85 119.7 . . ?
C86 C85 H85 119.7 . . ?
C85 C86 C87 121.2(4) . . ?
C85 C86 N27 118.5(4) . . ?
C87 C86 N27 120.3(4) . . ?
C82 C87 C86 117.9(4) . . ?
C82 C87 H87 121.0 . . ?
C86 C87 H87 121.0 . . ?
C84 C88 H88A 109.5 . . ?
C84 C88 H88B 109.5 . . ?
H88A C88 H88B 109.5 . . ?
C84 C88 H88C 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
N28 C89 N27 111.4(4) . . ?
N28 C89 H89 124.3 . . ?
N27 C89 H89 124.3 . . ?
C91 C90 N28 109.8(4) . . ?
C91 C90 H90 125.1 . . ?
N28 C90 H90 125.1 . . ?
C90 C91 N27 106.7(4) . . ?
C90 C91 H91 126.6 . . ?
N27 C91 H91 126.6 . . ?
N29 C92 N30 111.4(4) . . ?
N29 C92 H92 124.3 . . ?
N30 C92 H92 124.3 . . ?
C94 C93 N29 109.8(4) . . ?
C94 C93 H93 125.1 . . ?
N29 C93 H93 125.1 . . ?
C93 C94 N30 106.6(4) . . ?
C93 C94 H94 126.7 . . ?
N30 C94 H94 126.7 . . ?
C96 C95 C100 121.2(4) . . ?
C96 C95 N30 119.1(4) . . ?
C100 C95 N30 119.8(4) . . ?
C95 C96 C97 120.5(4) . . ?
C95 C96 H96 119.7 . . ?
C97 C96 H96 119.7 . . ?
C98 C97 C96 119.0(4) . . ?
C98 C97 C101 121.3(4) . . ?
C96 C97 C101 119.7(4) . . ?
C97 C98 C99 120.1(4) . . ?
C97 C98 H98 120.0 . . ?
C99 C98 H98 120.0 . . ?
C98 C99 C100 121.3(4) . . ?
C98 C99 N31 119.2(4) . . ?
C100 C99 N31 119.5(4) . . ?
C99 C100 C95 117.8(4) . . ?
C99 C100 H100 121.1 . . ?
C95 C100 H100 121.1 . . ?
C97 C101 H10D 109.5 . . ?
C97 C101 H10E 109.5 . . ?
H10D C101 H10E 109.5 . . ?
C97 C101 H10F 109.5 . . ?
H10D C101 H10F 109.5 . . ?
H10E C101 H10F 109.5 . . ?
N32 C102 N31 111.9(4) . . ?
N32 C102 H102 124.0 . . ?
N31 C102 H102 124.0 . . ?
C104 C103 N32 110.2(4) . . ?
C104 C103 H103 124.9 . . ?
N32 C103 H103 124.9 . . ?
C103 C104 N31 107.1(4) . . ?
C103 C104 H104 126.5 . . ?
N31 C104 H104 126.5 . . ?
N33 C105 N34 110.8(3) . . ?
N33 C105 H105 124.6 . . ?
N34 C105 H105 124.6 . . ?
C107 C106 N33 110.1(4) . . ?
C107 C106 H106 125.0 . . ?
N33 C106 H106 125.0 . . ?
C106 C107 N34 106.0(3) . . ?
C106 C107 H107 127.0 . . ?
N34 C107 H107 127.0 . . ?
C109 C108 C113 121.4(4) . . ?
C109 C108 N34 119.9(4) . . ?
C113 C108 N34 118.6(4) . . ?
C108 C109 C110 117.9(4) . . ?
C108 C109 H109 121.0 . . ?
C110 C109 H109 121.0 . . ?
C109 C110 C111 121.4(4) . . ?
C109 C110 N35 119.4(4) . . ?
C111 C110 N35 119.1(4) . . ?
C112 C111 C110 120.0(4) . . ?
C112 C111 H111 120.0 . . ?
C110 C111 H111 120.0 . . ?
C113 C112 C111 119.1(4) . . ?
C113 C112 C114 120.7(4) . . ?
C111 C112 C114 120.2(4) . . ?
C112 C113 C108 120.1(4) . . ?
C112 C113 H113 119.9 . . ?
C108 C113 H113 119.9 . . ?
C112 C114 H11A 109.5 . . ?
C112 C114 H11B 109.5 . . ?
H11A C114 H11B 109.5 . . ?
C112 C114 H11C 109.5 . . ?
H11A C114 H11C 109.5 . . ?
H11B C114 H11C 109.5 . . ?
N36 C115 N35 110.8(3) . . ?
N36 C115 H115 124.6 . . ?
N35 C115 H115 124.6 . . ?
C117 C116 N36 109.8(3) . . ?
C117 C116 H116 125.1 . . ?
N36 C116 H116 125.1 . . ?
C116 C117 N35 105.9(4) . . ?
C116 C117 H117 127.1 . . ?
N35 C117 H117 127.1 . . ?
N37 C118 N38 111.6(4) . . ?
N37 C118 H118 124.2 . . ?
N38 C118 H118 124.2 . . ?
C120 C119 N37 110.0(4) . . ?
C120 C119 H119 125.0 . . ?
N37 C119 H119 125.0 . . ?
C119 C120 N38 106.1(4) . . ?
C119 C120 H120 126.9 . . ?
N38 C120 H120 126.9 . . ?
C122 C121 C126 121.6(4) . . ?
C122 C121 N38 119.1(4) . . ?
C126 C121 N38 119.2(4) . . ?
C123 C122 C121 117.5(4) . . ?
C123 C122 H122 121.2 . . ?
C121 C122 H122 121.2 . . ?
C122 C123 C124 122.0(4) . . ?
C122 C123 N39 119.5(4) . . ?
C124 C123 N39 118.4(4) . . ?
C123 C124 C125 120.1(4) . . ?
C123 C124 H124 120.0 . . ?
C125 C124 H124 120.0 . . ?
C124 C125 C126 118.8(4) . . ?
C124 C125 C127 119.8(4) . . ?
C126 C125 C127 121.4(4) . . ?
C125 C126 C121 120.1(4) . . ?
C125 C126 H126 120.0 . . ?
C121 C126 H126 120.0 . . ?
C125 C127 H12A 109.5 . . ?
C125 C127 H12B 109.5 . . ?
H12A C127 H12B 109.5 . . ?
C125 C127 H12C 109.5 . . ?
H12A C127 H12C 109.5 . . ?
H12B C127 H12C 109.5 . . ?
N40 C128 N39 110.8(3) . . ?
N40 C128 H128 124.6 . . ?
N39 C128 H128 124.6 . . ?
C130 C129 N40 110.0(4) . . ?
C130 C129 H129 125.0 . . ?
N40 C129 H129 125.0 . . ?
C129 C130 N39 106.1(4) . . ?
C129 C130 H130 126.9 . . ?
N39 C130 H130 126.9 . . ?
N41 C131 N42 111.2(3) . . ?
N41 C131 H131 124.4 . . ?
N42 C131 H131 124.4 . . ?
C133 C132 N41 109.5(4) . . ?
C133 C132 H132 125.3 . . ?
N41 C132 H132 125.3 . . ?
C132 C133 N42 106.1(4) . . ?
C132 C133 H133 127.0 . . ?
N42 C133 H133 127.0 . . ?
C135 C134 C139 121.5(4) . . ?
C135 C134 N42 119.2(4) . . ?
C139 C134 N42 119.3(4) . . ?
C134 C135 C136 117.8(4) . . ?
C134 C135 H135 121.1 . . ?
C136 C135 H135 121.1 . . ?
C137 C136 C135 121.8(4) . . ?
C137 C136 N43 119.0(4) . . ?
C135 C136 N43 119.2(4) . . ?
C136 C137 C138 119.7(4) . . ?
C136 C137 H137 120.2 . . ?
C138 C137 H137 120.2 . . ?
C139 C138 C137 119.4(4) . . ?
C139 C138 C140 120.5(4) . . ?
C137 C138 C140 120.2(4) . . ?
C134 C139 C138 119.9(4) . . ?
C134 C139 H139 120.1 . . ?
C138 C139 H139 120.1 . . ?
C138 C140 H14A 109.5 . . ?
C138 C140 H14B 109.5 . . ?
H14A C140 H14B 109.5 . . ?
C138 C140 H14C 109.5 . . ?
H14A C140 H14C 109.5 . . ?
H14B C140 H14C 109.5 . . ?
N44 C141 N43 110.8(4) . . ?
N44 C141 H141 124.6 . . ?
N43 C141 H141 124.6 . . ?
C143 C142 N44 110.2(4) . . ?
C143 C142 H142 124.9 . . ?
N44 C142 H142 124.9 . . ?
C142 C143 N43 105.5(4) . . ?
C142 C143 H143 127.2 . . ?
N43 C143 H143 127.2 . . ?
N45 C144 N46 111.3(3) . . ?
N45 C144 H144 124.4 . . ?
N46 C144 H144 124.4 . . ?
C146 C145 N45 109.2(4) . . ?
C146 C145 H145 125.4 . . ?
N45 C145 H145 125.4 . . ?
C145 C146 N46 106.5(4) . . ?
C145 C146 H146 126.8 . . ?
N46 C146 H146 126.8 . . ?
C148 C147 C152 122.1(4) . . ?
C148 C147 N46 118.8(3) . . ?
C152 C147 N46 119.1(4) . . ?
C147 C148 C149 117.1(4) . . ?
C147 C148 H148 121.4 . . ?
C149 C148 H148 121.4 . . ?
C150 C149 C148 121.3(4) . . ?
C150 C149 N47 119.7(4) . . ?
C148 C149 N47 119.0(4) . . ?
C149 C150 C151 120.5(4) . . ?
C149 C150 H150 119.7 . . ?
C151 C150 H150 119.7 . . ?
C150 C151 C152 119.4(4) . . ?
C150 C151 C153 120.9(4) . . ?
C152 C151 C153 119.7(4) . . ?
C151 C152 C147 119.6(4) . . ?
C151 C152 H152 120.2 . . ?
C147 C152 H152 120.2 . . ?
C151 C153 H15A 109.5 . . ?
C151 C153 H15B 109.5 . . ?
H15A C153 H15B 109.5 . . ?
C151 C153 H15C 109.5 . . ?
H15A C153 H15C 109.5 . . ?
H15B C153 H15C 109.5 . . ?
N48 C154 N47 110.8(4) . . ?
N48 C154 H154 124.6 . . ?
N47 C154 H154 124.6 . . ?
C156 C155 N48 110.0(4) . . ?
C156 C155 H155 125.0 . . ?
N48 C155 H155 125.0 . . ?
C155 C156 N47 106.0(4) . . ?
C155 C156 H156 127.0 . . ?
N47 C156 H156 127.0 . . ?
C158 C157 O103 139.6(13) . . ?
O104 C158 C157 164.6(16) . . ?

_refine_diff_density_max         2.731
_refine_diff_density_min         -2.358
_refine_diff_density_rms         0.137

_shelxl_version_number           2013-4


# start Validation Reply Form
_vrf_PLAT043_I                   
;
PROBLEM:  Calculated and Reported Mol. Weight Differ by ..     223.98 Check 
RESPONSE: In this complex, there are many coordinated solvents as well as 
free solvent molecules. However, limited to the diffraction data the attached 
hydrogen atoms can not be found from the electronic density maps. Therefore, 
the calculated molecular weigh has a little difference from the reported one. 
;

_vrf_PLAT220_I                   
;
PROBLEM: Large Non-Solvent  O     Ueq(max)/Ueq(min) Range       10.0 Ratio 
         
RESPONSE: Though we tried our best to collect the diffration data of this 
complex, the final data  is not high-quality.  Additionally, in this complex 
several sulfate groups are disordered. Thus, some Non-Solvent O atoms may 
have Large Ueq(max)/Ueq(min) values.
;
_vrf_PLAT306_I                   
;
PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) .......       O146 Check
RESPONSE: In this complex, there are many coordinated solvents as well as 
free solvent molecules. However, limitedto the diffraction data the attached 
hydrogen atoms can not be found from the electronic density maps.
;

# end Validation Reply Form
_database_code_depnum_ccdc_archive 'CCDC 1011631'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_I

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C158 H190 N48 Ni16 O60 S7'
_chemical_formula_weight         4885.35

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'
N N 0.0311 0.0180 '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'
Ni Ni -3.0029 0.5091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      tetragonal
_space_group_IT_number           92
_space_group_name_H-M_alt        'P 41 21 2'
_space_group_name_Hall           'P 4abw 2nw'

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

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

_cell_length_a                   31.2000(3)
_cell_length_b                   31.2000(3)
_cell_length_c                   25.3435(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     24670.4(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    12936
_cell_measurement_theta_min      4.0020
_cell_measurement_theta_max      64.4480

_exptl_crystal_description       prism
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.315
_exptl_crystal_F_000             10056
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_exptl_absorpt_coefficient_mu    2.462
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.60865
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.5594
_diffrn_reflns_number            59895
_diffrn_reflns_av_unetI/netI     0.0448
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         3.167
_diffrn_reflns_theta_max         76.368
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             25295
_reflns_number_gt                15181
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.823
_reflns_Friedel_fraction_max     0.965
_reflns_Friedel_fraction_full    0.992
# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.034 0.046 0.171 8556 1851 ' '
_platon_squeeze_details          
;
;

_reflns_special_details          
;
 Data were apparently pre-merged, so _diffrn_reflns_number
 etc. will have to be added later.
 
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 5335 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.092(10)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         25295
_refine_ls_number_parameters     1251
_refine_ls_number_restraints     44
_refine_ls_R_factor_all          0.1485
_refine_ls_R_factor_gt           0.1149
_refine_ls_wR_factor_ref         0.3425
_refine_ls_wR_factor_gt          0.3125
_refine_ls_goodness_of_fit_ref   1.172
_refine_ls_restrained_S_all      1.172
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.56250(17) 0.16592(12) -0.33671(16) 0.1382(17) Uani 1 1 d . . . . .
Ni2 Ni 0.56729(8) 0.12610(8) -0.22600(9) 0.0782(6) Uani 1 1 d . . . . .
Ni3 Ni 0.64313(11) 0.18038(8) -0.26936(10) 0.0890(8) Uani 1 1 d . . . . .
Ni4 Ni 0.62372(9) 0.08920(8) -0.31548(8) 0.0746(6) Uani 1 1 d . . . . .
Ni5 Ni 0.80718(7) -0.05410(8) -0.04478(10) 0.0733(6) Uani 1 1 d . . . . .
Ni6 Ni 0.84856(8) 0.03616(9) -0.03173(12) 0.0838(7) Uani 1 1 d . . . . .
Ni7 Ni 0.77126(8) 0.00842(9) 0.03839(9) 0.0809(7) Uani 1 1 d . . . . .
Ni8 Ni 0.86121(9) -0.03380(10) 0.05158(12) 0.0904(8) Uani 1 1 d . . . . .
S1 S 0.87621(17) -0.12379(17) 0.0000 0.0925(15) Uani 1 2 d S T P . .
S2 S 0.70999(10) 0.06479(10) -0.13937(11) 0.0624(6) Uani 1 1 d D . . . .
S3 S 0.4678(4) 0.1398(4) -0.2665(3) 0.174(3) Uani 1 1 d . . . . .
S4 S 0.5067(4) 0.2688(4) -0.2687(4) 0.183(4) Uani 1 1 d . . . . .
O1 O 0.6316(3) 0.1182(2) -0.2439(3) 0.0621(18) Uani 1 1 d . . . . .
O2 O 0.5605(4) 0.1063(3) -0.3027(4) 0.087(3) Uani 1 1 d . . . . .
O3 O 0.6253(5) 0.1527(4) -0.3412(4) 0.097(3) Uani 1 1 d . . . . .
O4 O 0.5767(4) 0.1838(4) -0.2626(4) 0.096(3) Uani 1 1 d . . . . .
O5 O 0.6469(7) 0.2420(4) -0.3089(6) 0.130(5) Uani 1 1 d . . . . .
O6 O 0.6053(4) 0.0697(4) -0.3953(4) 0.096(3) Uani 1 1 d . . . . .
O7 O 0.4976(6) 0.1400(6) -0.2223(7) 0.141(3) Uani 1 1 d . . . . .
O8 O 0.4909(6) 0.1714(6) -0.3086(7) 0.141(3) Uani 1 1 d . . . . .
O9 O 0.4607(6) 0.0984(6) -0.2970(7) 0.141(3) Uani 1 1 d . . . . .
O10 O 0.4205(10) 0.1564(10) -0.2543(9) 0.220(15) Uani 1 1 d . . . . .
O11 O 0.5706(8) 0.2296(6) -0.3672(7) 0.165(9) Uani 1 1 d . . . . .
O12 O 0.5441(10) 0.2668(11) -0.2463(12) 0.224(14) Uani 1 1 d . . . . .
O13 O 0.5163(9) 0.2850(10) -0.3237(12) 0.198(10) Uani 1 1 d . . . . .
O14 O 0.4840(14) 0.2239(10) -0.2659(12) 0.255(18) Uani 1 1 d . . . . .
O15 O 0.4724(10) 0.2989(8) -0.2464(9) 0.188(10) Uani 1 1 d . . . . .
O16 O 0.7367(5) 0.0277(4) -0.1298(5) 0.093(3) Uani 0.9 1 d . . P . .
O17 O 0.6746(4) 0.0667(4) -0.0969(4) 0.088(3) Uani 0.9 1 d . . P . .
O18 O 0.6905(5) 0.0659(5) -0.1901(5) 0.100(4) Uani 0.9 1 d . . P . .
O19 O 0.7389(4) 0.1027(4) -0.1358(5) 0.096(3) Uani 1 1 d . . . . .
O20 O 0.7983(3) -0.0512(3) 0.0358(4) 0.079(2) Uani 1 1 d . . . . .
O21 O 0.7885(2) 0.0100(2) -0.0404(3) 0.0592(16) Uani 1 1 d . . . . .
O22 O 0.8664(3) -0.0275(3) -0.0287(4) 0.080(2) Uani 1 1 d . . . . .
O23 O 0.8352(3) 0.0250(3) 0.0473(4) 0.082(3) Uani 1 1 d . . . . .
O24 O 0.7662(5) 0.0001(7) 0.1222(5) 0.138(7) Uani 1 1 d . . . . .
O25 O 0.9139(4) 0.0505(5) -0.0119(7) 0.118(5) Uani 1 1 d . . . . .
O26 O 0.8316(4) -0.1187(4) -0.0230(5) 0.101(3) Uani 1 1 d . . . . .
O27 O 0.8849(4) -0.0936(4) 0.0414(6) 0.105(4) Uani 1 1 d . . . . .
O28 O 0.8522(6) -0.0405(5) 0.1325(5) 0.122(5) Uani 1 1 d . . . . .
O29 O 0.9236(5) -0.0101(6) 0.0667(9) 0.140(6) Uani 1 1 d . . . . .
O104 O 0.5473(7) 0.1415(6) -0.4084(7) 0.154(7) Uani 1 1 d . . . . .
N1 N 0.6126(3) 0.0259(3) -0.2897(4) 0.064(2) Uani 1 1 d . . . . .
N2 N 0.6079(3) -0.0332(3) -0.2439(4) 0.062(2) Uani 1 1 d . . . . .
N3 N 0.6877(4) -0.0983(3) -0.0997(4) 0.069(2) Uani 1 1 d . . . . .
N4 N 0.7484(3) -0.0810(4) -0.0605(5) 0.075(3) Uani 1 1 d . . . . .
N5 N 0.7098(4) -0.0170(4) 0.0290(5) 0.080(3) Uani 1 1 d . . . . .
N6 N 0.6464(4) -0.0370(4) 0.0029(4) 0.077(3) Uani 1 1 d . . . . .
N7 N 0.5519(3) 0.0122(4) -0.1394(4) 0.070(2) Uani 1 1 d . . . . .
N8 N 0.5546(3) 0.0670(3) -0.1946(4) 0.063(2) Uani 1 1 d . . . . .
N9 N 0.6862(4) 0.0739(4) -0.3328(4) 0.073(3) Uani 1 1 d . . . . .
N10 N 0.7462(4) 0.0352(4) -0.3392(4) 0.075(3) Uani 1 1 d . . . . .
N11 N 0.8262(4) -0.0513(4) -0.2115(5) 0.084(3) Uani 1 1 d . . . . .
N12 N 0.8236(4) -0.0581(4) -0.1244(5) 0.082(3) Uani 1 1 d . . . . .
N13 N 0.7494(4) 0.0684(5) 0.0487(5) 0.082(3) Uani 1 1 d . . . . .
N14 N 0.7122(4) 0.1283(5) 0.0414(5) 0.086(4) Uani 1 1 d . . . . .
N15 N 0.7712(5) 0.1486(4) -0.2972(5) 0.101(5) Uani 1 1 d D . . . .
N16 N 0.7070(4) 0.1750(4) -0.2852(4) 0.094(4) Uani 1 1 d D . . . .
N17 N 0.6553(5) 0.2097(4) -0.1975(4) 0.083(3) Uani 1 1 d . . . . .
N18 N 0.6894(4) 0.2299(3) -0.1254(4) 0.072(3) Uani 1 1 d . . . . .
N19 N 0.8051(4) 0.1656(4) -0.0243(5) 0.090(4) Uani 1 1 d D . . . .
N20 N 0.8329(4) 0.1003(4) -0.0226(6) 0.096(4) Uani 1 1 d D . . . .
N21 N 0.5735(4) 0.1518(3) -0.1502(4) 0.070(2) Uani 1 1 d . . . . .
N22 N 0.5986(3) 0.1740(3) -0.0755(4) 0.061(2) Uani 1 1 d . . . . .
N23 N 0.8618(5) 0.0540(5) -0.1979(7) 0.099(5) Uani 1 1 d . . . . .
N24 N 0.8635(4) 0.0396(4) -0.1099(6) 0.085(3) Uani 1 1 d . . . . .
C1 C 0.6247(4) 0.0074(4) -0.2452(4) 0.066(3) Uani 1 1 d . . . . .
H1 H 0.6420 0.0201 -0.2186 0.080 Uiso 1 1 calc R U . . .
C2 C 0.5870(5) -0.0016(5) -0.3162(5) 0.077(3) Uani 1 1 d . . . . .
H2 H 0.5730 0.0044 -0.3487 0.093 Uiso 1 1 calc R U . . .
C3 C 0.5844(4) -0.0398(5) -0.2888(5) 0.073(3) Uani 1 1 d . . . . .
C4 C 0.6110(4) -0.0628(4) -0.2019(5) 0.066(3) Uani 1 1 d . . . . .
C5 C 0.6487(4) -0.0662(4) -0.1729(4) 0.061(2) Uani 1 1 d . . . . .
H5 H 0.6733 -0.0501 -0.1824 0.073 Uiso 1 1 calc R U . . .
C6 C 0.6497(5) -0.0938(4) -0.1295(5) 0.071(3) Uani 1 1 d . . . . .
C7 C 0.6156(4) -0.1193(4) -0.1172(6) 0.071(3) Uani 1 1 d . . . . .
H7 H 0.6178 -0.1391 -0.0889 0.085 Uiso 1 1 calc R U . . .
C8 C 0.5769(5) -0.1165(4) -0.1462(6) 0.075(3) Uani 1 1 d . . . . .
C9 C 0.5762(5) -0.0883(4) -0.1888(5) 0.070(3) Uani 1 1 d . . . . .
H9 H 0.5509 -0.0865 -0.2096 0.084 Uiso 1 1 calc R U . . .
C10 C 0.5391(10) -0.1427(8) -0.1340(11) 0.133(4) Uani 1 1 d . . . . .
C11 C 0.6996(6) -0.1337(5) -0.0709(7) 0.089(4) Uani 1 1 d . . . . .
H11 H 0.6841 -0.1599 -0.0681 0.107 Uiso 1 1 calc R U . . .
C12 C 0.7375(5) -0.1244(5) -0.0471(7) 0.091(4) Uani 1 1 d . . . . .
H12 H 0.7539 -0.1432 -0.0255 0.109 Uiso 1 1 calc R U . . .
C13 C 0.7185(4) -0.0695(4) -0.0915(5) 0.068(3) Uani 1 1 d . . . . .
H13 H 0.7182 -0.0421 -0.1078 0.081 Uiso 1 1 calc R U . . .
C14 C 0.6790(5) -0.0084(4) -0.0041(5) 0.072(3) Uani 1 1 d . . . . .
H14 H 0.6792 0.0143 -0.0291 0.086 Uiso 1 1 calc R U . . .
C15 C 0.6990(7) -0.0516(8) 0.0583(9) 0.117(7) Uani 1 1 d . . . . .
H15 H 0.7155 -0.0639 0.0860 0.141 Uiso 1 1 calc R U . . .
C16 C 0.6575(7) -0.0665(7) 0.0397(9) 0.115(7) Uani 1 1 d . . . . .
H16 H 0.6420 -0.0912 0.0507 0.138 Uiso 1 1 calc R U . . .
C17 C 0.6050(4) -0.0363(4) -0.0250(5) 0.070(3) Uani 1 1 d . . . . .
C18 C 0.5732(5) -0.0601(5) -0.0022(6) 0.081(4) Uani 1 1 d . . . . .
H18 H 0.5788 -0.0760 0.0291 0.097 Uiso 1 1 calc R U . . .
C19 C 0.5313(6) -0.0612(5) -0.0255(8) 0.091(4) Uani 1 1 d . . . . .
C20 C 0.5263(5) -0.0359(5) -0.0728(7) 0.083(4) Uani 1 1 d . . . . .
H20 H 0.4991 -0.0351 -0.0898 0.100 Uiso 1 1 calc R U . . .
C21 C 0.5592(5) -0.0132(4) -0.0935(5) 0.073(3) Uani 1 1 d . . . . .
C22 C 0.5985(4) -0.0126(4) -0.0702(4) 0.059(2) Uani 1 1 d . . . . .
H22 H 0.6211 0.0040 -0.0848 0.071 Uiso 1 1 calc R U . . .
C23 C 0.4953(6) -0.0859(6) -0.0026(9) 0.100(5) Uani 1 1 d . . . . .
H23A H 0.5046 -0.1154 0.0042 0.150 Uiso 1 1 calc R U . . .
H23B H 0.4712 -0.0861 -0.0274 0.150 Uiso 1 1 calc R U . . .
H23C H 0.4863 -0.0726 0.0306 0.150 Uiso 1 1 calc R U . . .
C24 C 0.5724(4) 0.0471(5) -0.1540(5) 0.071(3) Uani 1 1 d . . . . .
H24 H 0.5976 0.0571 -0.1370 0.085 Uiso 1 1 calc R U . . .
C25 C 0.5210(5) 0.0404(6) -0.2096(7) 0.090(4) Uani 1 1 d . . . . .
H25 H 0.5032 0.0443 -0.2396 0.108 Uiso 1 1 calc R U . . .
C26 C 0.5179(5) 0.0078(5) -0.1744(6) 0.082(4) Uani 1 1 d . . . . .
H26 H 0.4965 -0.0139 -0.1738 0.099 Uiso 1 1 calc R U . . .
C27 C 0.7115(4) 0.0464(4) -0.3087(5) 0.067(3) Uani 1 1 d . . . . .
H27 H 0.7064 0.0355 -0.2743 0.080 Uiso 1 1 calc R U . . .
C28 C 0.7431(6) 0.0577(6) -0.3846(5) 0.089(5) Uani 1 1 d . . . . .
H28 H 0.7632 0.0575 -0.4127 0.107 Uiso 1 1 calc R U . . .
C29 C 0.7059(6) 0.0807(5) -0.3826(5) 0.084(4) Uani 1 1 d . . . . .
H29 H 0.6950 0.0983 -0.4101 0.100 Uiso 1 1 calc R U . . .
C30 C 0.7773(4) 0.0044(4) -0.3258(6) 0.073(3) Uani 1 1 d . . . . .
C31 C 0.7867(4) -0.0065(4) -0.2747(5) 0.067(3) Uani 1 1 d . . . . .
H31 H 0.7734 0.0089 -0.2467 0.081 Uiso 1 1 calc R U . . .
C32 C 0.8154(4) -0.0398(4) -0.2625(5) 0.069(3) Uani 1 1 d . . . . .
C33 C 0.8344(6) -0.0586(7) -0.3072(8) 0.103(6) Uani 1 1 d . . . . .
H33 H 0.8542 -0.0813 -0.3015 0.124 Uiso 1 1 calc R U . . .
C34 C 0.8269(5) -0.0473(6) -0.3566(6) 0.088(4) Uani 1 1 d . . . . .
C35 C 0.7976(5) -0.0171(5) -0.3667(6) 0.085(4) Uani 1 1 d . . . . .
H35 H 0.7907 -0.0104 -0.4022 0.102 Uiso 1 1 calc R U . . .
C36 C 0.8490(7) -0.0733(9) -0.4017(10) 0.129(8) Uani 1 1 d . . . . .
H36A H 0.8595 -0.1006 -0.3877 0.193 Uiso 1 1 calc R U . . .
H36B H 0.8730 -0.0568 -0.4160 0.193 Uiso 1 1 calc R U . . .
H36C H 0.8281 -0.0789 -0.4299 0.193 Uiso 1 1 calc R U . . .
C37 C 0.8057(5) -0.0413(5) -0.1654(6) 0.077(3) Uani 1 1 d . . . . .
H37 H 0.7808 -0.0238 -0.1638 0.092 Uiso 1 1 calc R U . . .
C38 C 0.8569(6) -0.0815(6) -0.1446(7) 0.092(4) Uani 1 1 d . . . . .
H38 H 0.8759 -0.0982 -0.1239 0.110 Uiso 1 1 calc R U . . .
C39 C 0.8593(6) -0.0778(6) -0.1967(7) 0.093(5) Uani 1 1 d . . . . .
H39 H 0.8798 -0.0909 -0.2193 0.112 Uiso 1 1 calc R U . . .
C40 C 0.7347(5) 0.1446(4) -0.2703(5) 0.080(4) Uani 1 1 d D . . . .
H40 H 0.7292 0.1234 -0.2443 0.096 Uiso 1 1 calc R U . . .
C41 C 0.7284(7) 0.1992(6) -0.3228(7) 0.147(8) Uani 1 1 d D . . . .
H41 H 0.7170 0.2236 -0.3403 0.176 Uiso 1 1 calc R U . . .
C42 C 0.7665(7) 0.1833(7) -0.3306(7) 0.147(8) Uani 1 1 d D . . . .
H42 H 0.7874 0.1936 -0.3548 0.176 Uiso 1 1 calc R U . . .
C43 C 0.8063(6) 0.1193(6) -0.2949(5) 0.090(5) Uani 1 1 d . . . . .
C44 C 0.8173(6) 0.1018(6) -0.2467(9) 0.106(5) Uani 1 1 d . . . . .
H44 H 0.8024 0.1105 -0.2158 0.128 Uiso 1 1 calc R U . . .
C45 C 0.8515(6) 0.0699(6) -0.2427(7) 0.093(5) Uani 1 1 d . . . . .
C46 C 0.8694(6) 0.0607(6) -0.2951(9) 0.106(5) Uani 1 1 d . . . . .
H46 H 0.8920 0.0402 -0.2971 0.128 Uiso 1 1 calc R U . . .
C47 C 0.8563(8) 0.0791(9) -0.3411(8) 0.114(8) Uani 1 1 d . . . . .
C48 C 0.8277(7) 0.1084(8) -0.3396(7) 0.108(7) Uani 1 1 d . . . . .
H48 H 0.8211 0.1233 -0.3713 0.130 Uiso 1 1 calc R U . . .
C49 C 0.8809(7) 0.0588(10) -0.3899(8) 0.140(11) Uani 1 1 d . . . . .
H49A H 0.8611 0.0408 -0.4102 0.210 Uiso 1 1 calc R U . . .
H49B H 0.9048 0.0413 -0.3771 0.210 Uiso 1 1 calc R U . . .
H49C H 0.8920 0.0818 -0.4125 0.210 Uiso 1 1 calc R U . . .
C50 C 0.8414(5) 0.0573(5) -0.1492(7) 0.086(4) Uani 1 1 d . . . . .
H50 H 0.8144 0.0709 -0.1445 0.104 Uiso 1 1 calc R U . . .
C51 C 0.9007(7) 0.0297(7) -0.1830(10) 0.114(7) Uani 1 1 d . . . . .
C52 C 0.8990(6) 0.0200(6) -0.1364(10) 0.105(6) Uani 1 1 d . . . . .
H52 H 0.9189 0.0015 -0.1196 0.125 Uiso 1 1 calc R U . . .
C53 C 0.6882(6) 0.2019(5) -0.1678(5) 0.084(4) Uani 1 1 d . . . . .
H53 H 0.7087 0.1800 -0.1743 0.101 Uiso 1 1 calc R U . . .
C54 C 0.6558(5) 0.2552(5) -0.1325(6) 0.079(4) Uani 1 1 d . . . . .
H54 H 0.6485 0.2786 -0.1103 0.095 Uiso 1 1 calc R U . . .
C55 C 0.6341(6) 0.2435(5) -0.1746(6) 0.084(4) Uani 1 1 d . . . . .
H55 H 0.6083 0.2562 -0.1870 0.100 Uiso 1 1 calc R U . . .
C56 C 0.7211(4) 0.2324(4) -0.0880(5) 0.066(3) Uani 1 1 d . . . . .
C57 C 0.7468(7) 0.1956(7) -0.0741(8) 0.105(2) Uani 1 1 d . . . . .
H57 H 0.7402 0.1682 -0.0882 0.126 Uiso 1 1 calc R U . . .
C58 C 0.7877(6) 0.2409(6) -0.0154(8) 0.103(5) Uani 1 1 d . . . . .
H58 H 0.8091 0.2432 0.0111 0.123 Uiso 1 1 calc R U . . .
C59 C 0.7795(7) 0.2004(7) -0.0417(8) 0.105(2) Uani 1 1 d . . . . .
C60 C 0.7634(6) 0.2757(6) -0.0301(7) 0.121(7) Uani 1 1 d D . . . .
C61 C 0.7312(6) 0.2704(6) -0.0624(7) 0.096(5) Uani 1 1 d . . . . .
H61 H 0.7132 0.2944 -0.0689 0.115 Uiso 1 1 calc R U . . .
C63 C 0.8357(5) 0.1638(5) 0.0139(6) 0.105(2) Uani 1 1 d D . . . .
H63 H 0.8437 0.1869 0.0364 0.126 Uiso 1 1 calc R U . . .
C64 C 0.8036(5) 0.1258(5) -0.0463(7) 0.105(2) Uani 1 1 d D . . . .
H64 H 0.7849 0.1173 -0.0739 0.126 Uiso 1 1 calc R U . . .
C65 C 0.8529(5) 0.1235(5) 0.0148(6) 0.105(2) Uani 1 1 d D . . . .
H65 H 0.8750 0.1137 0.0376 0.126 Uiso 1 1 calc R U . . .
C66 C 0.6056(4) 0.1505(4) -0.1181(4) 0.064(3) Uani 1 1 d . . . . .
H66 H 0.6311 0.1346 -0.1243 0.077 Uiso 1 1 calc R U . . .
C67 C 0.5438(5) 0.1773(5) -0.1276(6) 0.079(4) Uani 1 1 d . . . . .
H67 H 0.5166 0.1842 -0.1421 0.094 Uiso 1 1 calc R U . . .
C68 C 0.5596(4) 0.1918(4) -0.0799(5) 0.070(3) Uani 1 1 d . . . . .
H68 H 0.5459 0.2104 -0.0555 0.083 Uiso 1 1 calc R U . . .
C69 C 0.6275(4) 0.1818(4) -0.0324(5) 0.068(3) Uani 1 1 d . . . . .
C70 C 0.6555(4) 0.1510(4) -0.0173(5) 0.063(3) Uani 1 1 d . . . . .
H70 H 0.6562 0.1240 -0.0345 0.076 Uiso 1 1 calc R U . . .
C71 C 0.6834(4) 0.1603(5) 0.0246(5) 0.073(3) Uani 1 1 d . . . . .
C72 C 0.6831(4) 0.2004(5) 0.0483(5) 0.075(3) Uani 1 1 d . . . . .
H72 H 0.7029 0.2066 0.0758 0.091 Uiso 1 1 calc R U . . .
C73 C 0.6543(5) 0.2314(5) 0.0323(6) 0.078(3) Uani 1 1 d . . . . .
C74 C 0.6260(4) 0.2217(4) -0.0081(5) 0.072(3) Uani 1 1 d . . . . .
H74 H 0.6056 0.2424 -0.0193 0.086 Uiso 1 1 calc R U . . .
C75 C 0.7216(6) 0.0929(8) 0.0211(8) 0.112(4) Uani 1 1 d . . . . .
H75 H 0.7098 0.0839 -0.0116 0.134 Uiso 1 1 calc R U . . .
C76 C 0.7356(6) 0.1256(8) 0.0902(7) 0.112(4) Uani 1 1 d . . . . .
H76 H 0.7373 0.1480 0.1155 0.134 Uiso 1 1 calc R U . . .
C77 C 0.7536(6) 0.0892(8) 0.0949(7) 0.112(4) Uani 1 1 d . . . . .
H77 H 0.7675 0.0785 0.1256 0.134 Uiso 1 1 calc R U . . .
C79 C 0.5770(10) 0.2592(8) -0.3979(11) 0.133(4) Uani 1 1 d . . . . .
C78 C 0.6548(9) 0.2757(8) 0.0588(10) 0.133(4) Uani 1 1 d . . . . .
H78A H 0.6622 0.2976 0.0325 0.199 Uiso 1 1 calc R U . . .
H78B H 0.6762 0.2759 0.0871 0.199 Uiso 1 1 calc R U . . .
H78C H 0.6265 0.2819 0.0735 0.199 Uiso 1 1 calc R U . . .
C62 C 0.7786(9) 0.3134(7) -0.0061(10) 0.133(4) Uani 1 1 d D . . . .
H62A H 0.7786 0.3367 -0.0320 0.199 Uiso 1 1 calc R U . . .
H62B H 0.8078 0.3087 0.0068 0.199 Uiso 1 1 calc R U . . .
H62C H 0.7599 0.3210 0.0235 0.199 Uiso 1 1 calc R U . . .
O31 O 0.7247(16) 0.0285(14) -0.1776(17) 0.046(13) Uani 0.1 1 d D U P . .
O30 O 0.6643(8) 0.0765(12) -0.1562(14) 0.019(7) Uani 0.1 1 d D U P . .
O32 O 0.713(2) 0.049(2) -0.0842(11) 0.08(2) Uiso 0.1 1 d D . P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 O3 2.007(15) . ?
Ni1 O4 2.009(11) . ?
Ni1 O104 2.026(14) . ?
Ni1 O2 2.050(12) . ?
Ni1 O11 2.145(18) . ?
Ni1 O8 2.35(2) . ?
Ni2 N8 2.047(11) . ?
Ni2 O4 2.048(12) . ?
Ni2 O2 2.050(9) . ?
Ni2 O1 2.072(9) . ?
Ni2 N21 2.090(11) . ?
Ni2 O7 2.219(19) . ?
Ni3 N16 2.041(14) . ?
Ni3 N17 2.072(12) . ?
Ni3 O1 2.077(8) . ?
Ni3 O4 2.081(14) . ?
Ni3 O3 2.091(10) . ?
Ni3 O5 2.171(13) . ?
Ni4 O1 2.042(8) . ?
Ni4 N9 2.055(13) . ?
Ni4 O2 2.068(12) . ?
Ni4 O3 2.087(11) . ?
Ni4 N1 2.108(11) . ?
Ni4 O6 2.190(9) . ?
Ni5 N4 2.058(12) . ?
Ni5 O20 2.062(10) . ?
Ni5 O22 2.066(10) . ?
Ni5 N12 2.086(13) . ?
Ni5 O21 2.087(8) . ?
Ni5 O26 2.225(12) . ?
Ni6 N24 2.038(15) . ?
Ni6 O21 2.057(8) . ?
Ni6 O22 2.063(10) . ?
Ni6 O23 2.075(11) . ?
Ni6 N20 2.074(12) . ?
Ni6 O25 2.146(13) . ?
Ni7 N13 2.009(13) . ?
Ni7 O20 2.045(9) . ?
Ni7 O21 2.068(8) . ?
Ni7 O23 2.074(11) . ?
Ni7 N5 2.088(14) . ?
Ni7 O24 2.146(13) . ?
Ni8 O23 2.008(10) . ?
Ni8 O27 2.023(11) . ?
Ni8 O22 2.050(11) . ?
Ni8 O20 2.074(11) . ?
Ni8 O28 2.080(14) . ?
Ni8 O29 2.117(15) . ?
S1 O27 1.436(13) 7_645 ?
S1 O27 1.436(13) . ?
S1 O26 1.517(12) . ?
S1 O26 1.517(12) 7_645 ?
S2 O18 1.423(15) . ?
S2 O16 1.446(14) . ?
S2 O32 1.48(2) . ?
S2 O19 1.491(11) . ?
S2 O30 1.53(2) . ?
S2 O17 1.543(10) . ?
S2 O31 1.56(2) . ?
S3 O7 1.456(18) . ?
S3 O9 1.52(2) . ?
S3 O10 1.59(3) . ?
S3 O8 1.62(2) . ?
S4 O12 1.30(3) . ?
S4 O13 1.51(3) . ?
S4 O15 1.53(2) . ?
S4 O14 1.57(3) . ?
O11 C79 1.23(3) . ?
O16 O31 1.27(5) . ?
O16 O32 1.53(5) . ?
O17 O32 1.35(5) . ?
O17 O30 1.57(3) . ?
O18 O30 1.23(4) . ?
O18 O31 1.61(4) . ?
N1 C1 1.322(16) . ?
N1 C2 1.352(17) . ?
N2 C1 1.372(17) . ?
N2 C3 1.372(16) . ?
N2 C4 1.411(17) . ?
N3 C13 1.332(17) . ?
N3 C11 1.376(19) . ?
N3 C6 1.414(18) . ?
N4 C13 1.270(17) . ?
N4 C12 1.44(2) . ?
N5 C14 1.305(18) . ?
N5 C15 1.35(2) . ?
N6 C16 1.36(2) . ?
N6 C14 1.37(2) . ?
N6 C17 1.471(19) . ?
N7 C24 1.315(18) . ?
N7 C26 1.390(17) . ?
N7 C21 1.426(18) . ?
N8 C24 1.323(17) . ?
N8 C25 1.389(19) . ?
N9 C27 1.318(19) . ?
N9 C29 1.420(18) . ?
N10 C28 1.35(2) . ?
N10 C27 1.375(18) . ?
N10 C30 1.41(2) . ?
N11 C37 1.37(2) . ?
N11 C39 1.38(2) . ?
N11 C32 1.38(2) . ?
N12 C37 1.29(2) . ?
N12 C38 1.37(2) . ?
N13 C77 1.34(2) . ?
N13 C75 1.35(2) . ?
N14 C75 1.25(2) . ?
N14 C71 1.408(19) . ?
N14 C76 1.44(2) . ?
N15 C40 1.332(16) . ?
N15 C42 1.382(18) . ?
N15 C43 1.43(3) . ?
N16 C40 1.338(17) . ?
N16 C41 1.386(17) . ?
N17 C53 1.30(2) . ?
N17 C55 1.38(2) . ?
N18 C54 1.33(2) . ?
N18 C56 1.371(19) . ?
N18 C53 1.386(18) . ?
N19 C64 1.361(17) . ?
N19 C63 1.362(17) . ?
N19 C59 1.42(2) . ?
N20 C65 1.345(17) . ?
N20 C64 1.353(17) . ?
N21 C66 1.292(16) . ?
N21 C67 1.350(17) . ?
N22 C66 1.324(16) . ?
N22 C68 1.341(16) . ?
N22 C69 1.436(16) . ?
N23 C45 1.28(3) . ?
N23 C50 1.39(2) . ?
N23 C51 1.48(3) . ?
N24 C50 1.33(2) . ?
N24 C52 1.43(2) . ?
C2 C3 1.38(2) . ?
C4 C5 1.390(18) . ?
C4 C9 1.388(19) . ?
C5 C6 1.397(18) . ?
C6 C7 1.36(2) . ?
C7 C8 1.41(2) . ?
C8 C9 1.39(2) . ?
C8 C10 1.47(3) . ?
C11 C12 1.36(2) . ?
C15 C16 1.45(3) . ?
C17 C18 1.37(2) . ?
C17 C22 1.379(18) . ?
C18 C19 1.43(2) . ?
C19 C20 1.45(3) . ?
C19 C23 1.48(2) . ?
C20 C21 1.35(2) . ?
C21 C22 1.361(19) . ?
C25 C26 1.35(3) . ?
C28 C29 1.37(3) . ?
C30 C31 1.37(2) . ?
C30 C35 1.39(2) . ?
C31 C32 1.41(2) . ?
C32 C33 1.41(2) . ?
C33 C34 1.32(3) . ?
C34 C35 1.34(3) . ?
C34 C36 1.56(2) . ?
C38 C39 1.33(2) . ?
C41 C42 1.31(2) . ?
C43 C48 1.36(2) . ?
C43 C44 1.38(3) . ?
C44 C45 1.46(3) . ?
C45 C46 1.47(2) . ?
C46 C47 1.36(3) . ?
C47 C48 1.28(4) . ?
C47 C49 1.59(3) . ?
C51 C52 1.22(3) . ?
C54 C55 1.32(2) . ?
C56 C61 1.39(2) . ?
C56 C57 1.44(3) . ?
C57 C59 1.32(3) . ?
C58 C60 1.38(3) . ?
C58 C59 1.45(3) . ?
C60 C61 1.31(3) . ?
C60 C62 1.41(2) . ?
C63 C65 1.368(18) . ?
C67 C68 1.38(2) . ?
C69 C70 1.355(19) . ?
C69 C74 1.389(19) . ?
C70 C71 1.403(18) . ?
C71 C72 1.39(2) . ?
C72 C73 1.38(2) . ?
C73 C74 1.39(2) . ?
C73 C78 1.54(3) . ?
C76 C77 1.28(3) . ?

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
O3 Ni1 O4 83.9(5) . . ?
O3 Ni1 O104 95.7(7) . . ?
O4 Ni1 O104 174.0(7) . . ?
O3 Ni1 O2 82.3(5) . . ?
O4 Ni1 O2 82.3(4) . . ?
O104 Ni1 O2 91.7(6) . . ?
O3 Ni1 O11 93.1(8) . . ?
O4 Ni1 O11 93.0(6) . . ?
O104 Ni1 O11 93.0(7) . . ?
O2 Ni1 O11 173.8(6) . . ?
O3 Ni1 O8 163.8(5) . . ?
O4 Ni1 O8 84.6(6) . . ?
O104 Ni1 O8 94.4(8) . . ?
O2 Ni1 O8 84.8(6) . . ?
O11 Ni1 O8 98.9(8) . . ?
N8 Ni2 O4 175.2(4) . . ?
N8 Ni2 O2 94.4(4) . . ?
O4 Ni2 O2 81.4(5) . . ?
N8 Ni2 O1 99.5(4) . . ?
O4 Ni2 O1 82.3(4) . . ?
O2 Ni2 O1 81.7(4) . . ?
N8 Ni2 N21 90.4(4) . . ?
O4 Ni2 N21 93.8(5) . . ?
O2 Ni2 N21 175.0(4) . . ?
O1 Ni2 N21 99.0(4) . . ?
N8 Ni2 O7 88.3(6) . . ?
O4 Ni2 O7 89.3(6) . . ?
O2 Ni2 O7 89.9(6) . . ?
O1 Ni2 O7 168.9(5) . . ?
N21 Ni2 O7 88.7(6) . . ?
N16 Ni3 N17 91.7(5) . . ?
N16 Ni3 O1 98.8(5) . . ?
N17 Ni3 O1 99.9(4) . . ?
N16 Ni3 O4 173.1(5) . . ?
N17 Ni3 O4 95.0(5) . . ?
O1 Ni3 O4 81.4(4) . . ?
N16 Ni3 O3 93.1(5) . . ?
N17 Ni3 O3 175.0(6) . . ?
O1 Ni3 O3 80.7(4) . . ?
O4 Ni3 O3 80.1(5) . . ?
N16 Ni3 O5 85.9(7) . . ?
N17 Ni3 O5 90.3(5) . . ?
O1 Ni3 O5 168.6(5) . . ?
O4 Ni3 O5 92.6(6) . . ?
O3 Ni3 O5 88.7(5) . . ?
O1 Ni4 N9 100.2(4) . . ?
O1 Ni4 O2 82.0(4) . . ?
N9 Ni4 O2 176.4(4) . . ?
O1 Ni4 O3 81.6(4) . . ?
N9 Ni4 O3 97.5(5) . . ?
O2 Ni4 O3 80.0(5) . . ?
O1 Ni4 N1 99.1(3) . . ?
N9 Ni4 N1 90.3(4) . . ?
O2 Ni4 N1 92.1(4) . . ?
O3 Ni4 N1 172.0(5) . . ?
O1 Ni4 O6 167.4(5) . . ?
N9 Ni4 O6 89.3(5) . . ?
O2 Ni4 O6 88.1(4) . . ?
O3 Ni4 O6 89.0(4) . . ?
N1 Ni4 O6 89.0(4) . . ?
N4 Ni5 O20 95.2(5) . . ?
N4 Ni5 O22 179.6(5) . . ?
O20 Ni5 O22 84.6(4) . . ?
N4 Ni5 N12 90.4(5) . . ?
O20 Ni5 N12 173.4(4) . . ?
O22 Ni5 N12 89.8(5) . . ?
N4 Ni5 O21 98.7(4) . . ?
O20 Ni5 O21 82.4(3) . . ?
O22 Ni5 O21 81.6(4) . . ?
N12 Ni5 O21 100.2(4) . . ?
N4 Ni5 O26 89.1(5) . . ?
O20 Ni5 O26 80.8(4) . . ?
O22 Ni5 O26 90.5(4) . . ?
N12 Ni5 O26 95.8(5) . . ?
O21 Ni5 O26 162.1(4) . . ?
N24 Ni6 O21 97.3(4) . . ?
N24 Ni6 O22 91.5(5) . . ?
O21 Ni6 O22 82.4(3) . . ?
N24 Ni6 O23 173.2(5) . . ?
O21 Ni6 O23 81.6(4) . . ?
O22 Ni6 O23 81.7(4) . . ?
N24 Ni6 N20 96.4(6) . . ?
O21 Ni6 N20 100.4(4) . . ?
O22 Ni6 N20 171.2(5) . . ?
O23 Ni6 N20 90.4(5) . . ?
N24 Ni6 O25 89.9(6) . . ?
O21 Ni6 O25 166.7(5) . . ?
O22 Ni6 O25 86.3(5) . . ?
O23 Ni6 O25 90.0(6) . . ?
N20 Ni6 O25 89.8(5) . . ?
N13 Ni7 O20 172.9(5) . . ?
N13 Ni7 O21 101.0(4) . . ?
O20 Ni7 O21 83.3(3) . . ?
N13 Ni7 O23 94.6(5) . . ?
O20 Ni7 O23 80.4(4) . . ?
O21 Ni7 O23 81.3(4) . . ?
N13 Ni7 N5 93.3(5) . . ?
O20 Ni7 N5 91.7(5) . . ?
O21 Ni7 N5 97.9(4) . . ?
O23 Ni7 N5 172.1(5) . . ?
N13 Ni7 O24 87.7(6) . . ?
O20 Ni7 O24 87.3(6) . . ?
O21 Ni7 O24 167.9(4) . . ?
O23 Ni7 O24 89.7(6) . . ?
N5 Ni7 O24 89.9(6) . . ?
O23 Ni8 O27 169.3(5) . . ?
O23 Ni8 O22 83.7(4) . . ?
O27 Ni8 O22 86.2(5) . . ?
O23 Ni8 O20 81.2(4) . . ?
O27 Ni8 O20 94.5(5) . . ?
O22 Ni8 O20 84.7(4) . . ?
O23 Ni8 O28 95.2(5) . . ?
O27 Ni8 O28 94.8(6) . . ?
O22 Ni8 O28 176.7(6) . . ?
O20 Ni8 O28 92.0(6) . . ?
O23 Ni8 O29 93.6(6) . . ?
O27 Ni8 O29 90.5(6) . . ?
O22 Ni8 O29 94.2(7) . . ?
O20 Ni8 O29 174.8(5) . . ?
O28 Ni8 O29 88.9(8) . . ?
O27 S1 O27 106.5(14) 7_645 . ?
O27 S1 O26 107.5(7) 7_645 . ?
O27 S1 O26 112.7(7) . . ?
O27 S1 O26 112.7(7) 7_645 7_645 ?
O27 S1 O26 107.5(7) . 7_645 ?
O26 S1 O26 109.8(11) . 7_645 ?
O18 S2 O16 114.7(8) . . ?
O18 S2 O32 152(3) . . ?
O16 S2 O32 63(2) . . ?
O18 S2 O19 107.2(8) . . ?
O16 S2 O19 106.0(8) . . ?
O32 S2 O19 100(3) . . ?
O18 S2 O30 49.0(15) . . ?
O16 S2 O30 140.7(15) . . ?
O32 S2 O30 113(2) . . ?
O19 S2 O30 113.0(15) . . ?
O18 S2 O17 108.8(8) . . ?
O16 S2 O17 109.0(7) . . ?
O32 S2 O17 53(2) . . ?
O19 S2 O17 111.1(8) . . ?
O30 S2 O17 61.3(14) . . ?
O18 S2 O31 65.3(18) . . ?
O16 S2 O31 49.7(18) . . ?
O32 S2 O31 109(2) . . ?
O19 S2 O31 116(2) . . ?
O30 S2 O31 105.9(18) . . ?
O17 S2 O31 132(2) . . ?
O7 S3 O9 119.2(12) . . ?
O7 S3 O10 116.2(13) . . ?
O9 S3 O10 103.9(15) . . ?
O7 S3 O8 102.6(13) . . ?
O9 S3 O8 104.2(12) . . ?
O10 S3 O8 110.0(16) . . ?
O12 S4 O13 104(2) . . ?
O12 S4 O15 119.7(19) . . ?
O13 S4 O15 105.9(16) . . ?
O12 S4 O14 110(2) . . ?
O13 S4 O14 115.4(18) . . ?
O15 S4 O14 102(2) . . ?
Ni4 O1 Ni2 97.5(4) . . ?
Ni4 O1 Ni3 99.1(3) . . ?
Ni2 O1 Ni3 97.1(4) . . ?
Ni1 O2 Ni2 97.0(4) . . ?
Ni1 O2 Ni4 98.0(6) . . ?
Ni2 O2 Ni4 97.4(4) . . ?
Ni1 O3 Ni4 98.8(6) . . ?
Ni1 O3 Ni3 97.2(6) . . ?
Ni4 O3 Ni3 97.3(4) . . ?
Ni1 O4 Ni2 98.4(5) . . ?
Ni1 O4 Ni3 97.4(6) . . ?
Ni2 O4 Ni3 97.7(5) . . ?
S3 O7 Ni2 126.4(13) . . ?
S3 O8 Ni1 125.4(10) . . ?
C79 O11 Ni1 161.2(18) . . ?
O31 O16 S2 69.9(15) . . ?
O31 O16 O32 125(2) . . ?
S2 O16 O32 59.6(15) . . ?
O32 O17 S2 61.3(16) . . ?
O32 O17 O30 119.3(18) . . ?
S2 O17 O30 59.0(10) . . ?
O30 O18 S2 70.2(14) . . ?
O30 O18 O31 120(2) . . ?
S2 O18 O31 61.5(14) . . ?
Ni7 O20 Ni5 97.3(4) . . ?
Ni7 O20 Ni8 98.4(5) . . ?
Ni5 O20 Ni8 94.4(4) . . ?
Ni6 O21 Ni7 98.2(3) . . ?
Ni6 O21 Ni5 97.5(3) . . ?
Ni7 O21 Ni5 95.8(3) . . ?
Ni8 O22 Ni6 96.2(5) . . ?
Ni8 O22 Ni5 95.0(4) . . ?
Ni6 O22 Ni5 98.0(3) . . ?
Ni8 O23 Ni7 99.6(5) . . ?
Ni8 O23 Ni6 97.2(4) . . ?
Ni7 O23 Ni6 97.5(4) . . ?
S1 O26 Ni5 120.3(8) . . ?
S1 O27 Ni8 129.0(7) . . ?
C1 N1 C2 108.3(11) . . ?
C1 N1 Ni4 128.9(9) . . ?
C2 N1 Ni4 122.5(9) . . ?
C1 N2 C3 108.8(11) . . ?
C1 N2 C4 126.6(10) . . ?
C3 N2 C4 124.4(10) . . ?
C13 N3 C11 105.5(12) . . ?
C13 N3 C6 128.4(11) . . ?
C11 N3 C6 126.0(12) . . ?
C13 N4 C12 104.0(12) . . ?
C13 N4 Ni5 131.1(10) . . ?
C12 N4 Ni5 123.3(9) . . ?
C14 N5 C15 109.5(15) . . ?
C14 N5 Ni7 132.2(10) . . ?
C15 N5 Ni7 118.0(12) . . ?
C16 N6 C14 110.1(15) . . ?
C16 N6 C17 124.5(15) . . ?
C14 N6 C17 125.5(11) . . ?
C24 N7 C26 105.8(12) . . ?
C24 N7 C21 127.7(11) . . ?
C26 N7 C21 126.1(13) . . ?
C24 N8 C25 104.4(12) . . ?
C24 N8 Ni2 130.0(9) . . ?
C25 N8 Ni2 125.3(10) . . ?
C27 N9 C29 104.4(13) . . ?
C27 N9 Ni4 128.4(9) . . ?
C29 N9 Ni4 124.5(11) . . ?
C28 N10 C27 106.9(14) . . ?
C28 N10 C30 127.6(13) . . ?
C27 N10 C30 125.5(12) . . ?
C37 N11 C39 104.9(13) . . ?
C37 N11 C32 128.6(12) . . ?
C39 N11 C32 126.4(13) . . ?
C37 N12 C38 104.1(14) . . ?
C37 N12 Ni5 130.5(10) . . ?
C38 N12 Ni5 125.4(11) . . ?
C77 N13 C75 103.9(14) . . ?
C77 N13 Ni7 121.9(12) . . ?
C75 N13 Ni7 132.7(12) . . ?
C75 N14 C71 130.4(13) . . ?
C75 N14 C76 100.6(14) . . ?
C71 N14 C76 128.7(13) . . ?
C40 N15 C42 107.2(13) . . ?
C40 N15 C43 125.1(12) . . ?
C42 N15 C43 127.4(13) . . ?
C40 N16 C41 105.6(12) . . ?
C40 N16 Ni3 129.3(9) . . ?
C41 N16 Ni3 124.1(12) . . ?
C53 N17 C55 106.3(12) . . ?
C53 N17 Ni3 125.0(11) . . ?
C55 N17 Ni3 128.4(11) . . ?
C54 N18 C56 129.1(12) . . ?
C54 N18 C53 104.4(14) . . ?
C56 N18 C53 126.2(13) . . ?
C64 N19 C63 106.1(11) . . ?
C64 N19 C59 123.5(13) . . ?
C63 N19 C59 130.3(13) . . ?
C65 N20 C64 108.1(11) . . ?
C65 N20 Ni6 119.3(10) . . ?
C64 N20 Ni6 132.6(10) . . ?
C66 N21 C67 106.4(11) . . ?
C66 N21 Ni2 129.8(9) . . ?
C67 N21 Ni2 123.6(9) . . ?
C66 N22 C68 108.1(10) . . ?
C66 N22 C69 127.7(10) . . ?
C68 N22 C69 124.1(10) . . ?
C45 N23 C50 129.9(17) . . ?
C45 N23 C51 129.2(16) . . ?
C50 N23 C51 100.8(17) . . ?
C50 N24 C52 103.1(16) . . ?
C50 N24 Ni6 129.0(11) . . ?
C52 N24 Ni6 127.6(14) . . ?
N1 C1 N2 108.5(11) . . ?
N1 C2 C3 109.5(11) . . ?
N2 C3 C2 104.9(11) . . ?
C5 C4 C9 119.5(12) . . ?
C5 C4 N2 120.4(11) . . ?
C9 C4 N2 120.1(12) . . ?
C4 C5 C6 118.8(12) . . ?
C7 C6 C5 121.4(13) . . ?
C7 C6 N3 118.4(12) . . ?
C5 C6 N3 120.0(12) . . ?
C6 C7 C8 120.7(13) . . ?
C9 C8 C7 117.1(12) . . ?
C9 C8 C10 120.0(17) . . ?
C7 C8 C10 122.9(17) . . ?
C8 C9 C4 122.3(13) . . ?
C12 C11 N3 107.3(13) . . ?
C11 C12 N4 107.5(12) . . ?
N4 C13 N3 115.7(12) . . ?
N5 C14 N6 109.3(11) . . ?
N5 C15 C16 107.4(15) . . ?
N6 C16 C15 103.5(17) . . ?
C18 C17 C22 122.4(14) . . ?
C18 C17 N6 115.2(12) . . ?
C22 C17 N6 122.4(12) . . ?
C17 C18 C19 120.0(15) . . ?
C18 C19 C20 115.4(15) . . ?
C18 C19 C23 122.8(18) . . ?
C20 C19 C23 121.8(17) . . ?
C21 C20 C19 121.6(15) . . ?
C20 C21 C22 121.5(14) . . ?
C20 C21 N7 118.9(14) . . ?
C22 C21 N7 119.5(12) . . ?
C21 C22 C17 119.1(12) . . ?
N7 C24 N8 113.8(12) . . ?
C26 C25 N8 108.8(13) . . ?
C25 C26 N7 107.0(13) . . ?
N9 C27 N10 112.1(12) . . ?
N10 C28 C29 107.7(12) . . ?
C28 C29 N9 108.8(14) . . ?
C31 C30 C35 119.2(15) . . ?
C31 C30 N10 122.9(12) . . ?
C35 C30 N10 117.8(15) . . ?
C30 C31 C32 121.7(12) . . ?
N11 C32 C33 122.8(15) . . ?
N11 C32 C31 123.5(11) . . ?
C33 C32 C31 113.6(15) . . ?
C34 C33 C32 125.3(19) . . ?
C33 C34 C35 119.4(15) . . ?
C33 C34 C36 118.5(19) . . ?
C35 C34 C36 121.7(18) . . ?
C34 C35 C30 120.7(16) . . ?
N12 C37 N11 113.0(13) . . ?
C39 C38 N12 111.7(16) . . ?
C38 C39 N11 106.2(14) . . ?
N15 C40 N16 110.0(10) . . ?
C42 C41 N16 109.5(14) . . ?
C41 C42 N15 107.6(13) . . ?
C48 C43 C44 121(2) . . ?
C48 C43 N15 120.1(18) . . ?
C44 C43 N15 118.7(15) . . ?
C43 C44 C45 120.7(18) . . ?
N23 C45 C44 120.5(16) . . ?
N23 C45 C46 129(2) . . ?
C44 C45 C46 110.4(19) . . ?
C47 C46 C45 125(2) . . ?
C48 C47 C46 119.1(19) . . ?
C48 C47 C49 130(2) . . ?
C46 C47 C49 111(3) . . ?
C47 C48 C43 123(2) . . ?
N24 C50 N23 113.2(15) . . ?
C52 C51 N23 109.8(18) . . ?
C51 C52 N24 112(2) . . ?
N17 C53 N18 110.7(14) . . ?
C55 C54 N18 110.6(14) . . ?
C54 C55 N17 107.9(15) . . ?
N18 C56 C61 122.3(14) . . ?
N18 C56 C57 121.7(12) . . ?
C61 C56 C57 116.0(15) . . ?
C59 C57 C56 119.6(18) . . ?
C60 C58 C59 117.7(17) . . ?
C57 C59 N19 122.9(18) . . ?
C57 C59 C58 121(2) . . ?
N19 C59 C58 115.1(16) . . ?
C61 C60 C58 119.6(17) . . ?
C61 C60 C62 129(2) . . ?
C58 C60 C62 111(2) . . ?
C60 C61 C56 125.0(18) . . ?
N19 C63 C65 108.9(12) . . ?
N20 C64 N19 109.4(11) . . ?
N20 C65 C63 107.5(12) . . ?
N21 C66 N22 111.7(11) . . ?
N21 C67 C68 108.7(12) . . ?
N22 C68 C67 105.1(11) . . ?
C70 C69 C74 122.1(12) . . ?
C70 C69 N22 119.9(11) . . ?
C74 C69 N22 118.0(12) . . ?
C69 C70 C71 118.0(12) . . ?
C72 C71 C70 120.5(13) . . ?
C72 C71 N14 120.7(13) . . ?
C70 C71 N14 118.7(13) . . ?
C73 C72 C71 120.5(14) . . ?
C72 C73 C74 118.7(13) . . ?
C72 C73 C78 119.6(16) . . ?
C74 C73 C78 121.7(17) . . ?
C73 C74 C69 120.2(14) . . ?
N14 C75 N13 115.9(15) . . ?
C77 C76 N14 110.9(17) . . ?
C76 C77 N13 107.8(16) . . ?
O16 O31 S2 60.4(13) . . ?
O16 O31 O18 113.3(17) . . ?
S2 O31 O18 53.2(10) . . ?
O18 O30 S2 60.8(12) . . ?
O18 O30 O17 118.6(17) . . ?
S2 O30 O17 59.6(10) . . ?
O17 O32 S2 65.9(14) . . ?
O17 O32 O16 115(2) . . ?
S2 O32 O16 57.3(14) . . ?

_refine_diff_density_max         1.448
_refine_diff_density_min         -0.886
_refine_diff_density_rms         0.156

_shelxl_version_number           2013-4


# start Validation Reply Form
_vrf_PLAT341_I                   
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............     0.0244 Ang.
RESPONSE: Certainly, the diffraction data of this complex is not high-quality 
though we have tried our best to collect the diffracton data. The low bond 
precision on C-C bonds is owing to this low-quality diffraction data.
However, the skeleton of this complex is believable. 
;

# end Validation Reply Form
_database_code_depnum_ccdc_archive 'CCDC 1011632'
