# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2023

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_BIF-136
_database_code_depnum_ccdc_archive 'CCDC 2222855'
loop_
_audit_author_name
_audit_author_address
'Hai-Xia Zhang'
;FJIRSM
China
;
_audit_update_record             
;
2022-11-29 deposited with the CCDC.	2023-02-22 downloaded from the CCDC.
;
_audit_creation_date             2022-11-08
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        BIF-136
_chemical_formula_moiety         
'C158 H146 B6 N38 Ni5 O14, C4 H9 N O, 2(Cl) [+ solvent]'
_chemical_formula_sum            'C162 H155 B6 Cl2 N39 Ni5 O15 [+ solvent]'
_chemical_formula_weight         3317.55
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C N O B Ni Cl'
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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   18.7858(3)
_cell_length_b                   19.3734(4)
_cell_length_c                   26.4020(6)
_cell_angle_alpha                74.342(2)
_cell_angle_beta                 88.378(2)
_cell_angle_gamma                70.434(2)
_cell_volume                     8697.6(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    32056
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      29.4520
_cell_measurement_theta_min      1.6040
_shelx_estimated_absorpt_T_max   0.911
_shelx_estimated_absorpt_T_min   0.833
_exptl_absorpt_coefficient_mu    0.631
_exptl_absorpt_correction_T_max  0.910
_exptl_absorpt_correction_T_min  0.859
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.115a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellowish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.267
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3448
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0832
_diffrn_reflns_av_unetI/netI     0.0828
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            126982
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         1.606
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -18.00  38.00   0.40   15.00    --    4.46 -99.00   0.00  140
  2  ω    -18.00  38.00   0.40   15.00    --    4.46 -99.00  90.00  140
  3  ω    -12.00  76.00   0.40   15.00    --    4.46  57.00 -90.00  220
  4  ω    -12.00  76.00   0.40   15.00    --    4.46  57.00   0.00  220
  5  ω    -12.00  76.00   0.40   15.00    --    4.46  57.00 120.00  220
  6  ω    -19.00  77.00   0.40   15.00    --    4.46  77.00-180.00  240
  7  ω    -18.00  38.00   0.40   15.00    --    4.46 -99.00 -60.00  140
  8  ω    -71.00 -45.80   0.40   15.00    --    4.46 -19.00-150.00   63
  9  ω    -18.00  38.00   0.40   15.00    --    4.46 -99.00-180.00  140
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0057952000
_diffrn_orient_matrix_UB_12      0.0348618000
_diffrn_orient_matrix_UB_13      -0.0197132000
_diffrn_orient_matrix_UB_21      -0.0109227000
_diffrn_orient_matrix_UB_22      -0.0153546000
_diffrn_orient_matrix_UB_23      -0.0187932000
_diffrn_orient_matrix_UB_31      -0.0382148000
_diffrn_orient_matrix_UB_32      0.0135508000
_diffrn_orient_matrix_UB_33      0.0063498000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'Mova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                22898
_reflns_number_total             34718
_reflns_odcompleteness_completeness 99.06
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     25.63
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.115a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.115a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.115a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.359
_refine_diff_density_min         -0.718
_refine_diff_density_rms         0.088
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2046
_refine_ls_number_reflns         34718
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1279
_refine_ls_R_factor_gt           0.0863
_refine_ls_restrained_S_all      1.022
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0832P)²+20.9291P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1848
_refine_ls_wR_factor_ref         0.2056
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All C(H,H,H,H,H,H) groups, All O(H,H) groups
2. Restrained distances
 C160-C159
 1.7 with sigma of 0.02
3. Others
 Sof(N40)=Sof(H15J)=Sof(H15K)=Sof(H15L)=Sof(H16G)=Sof(H16H)=Sof(H16I)=1-FVAR(1)
 Sof(N39)=Sof(H16D)=Sof(H16E)=Sof(H16F)=FVAR(1)
 Fixed Sof: H15G(0.57906) H15H(0.57906) H15I(0.57906)
4.a Rotating group:
 O1(H1A,H1B), O2(H2A,H2B), O3(H3A,H3B), O9(H9A,H9B)
4.b Ternary CH refined with riding coordinates:
 B1(H1), B2(H2), B3(H3C), B4(H4A), B5(H5), B6(H6A)
4.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C7(H7), C8(H8), C12(H12), C13(H13), C14(H14),
 C16(H16), C17(H17), C20(H20), C24(H24), C26(H26), C27(H27), C32(H32), C34(H34),
  C35(H35), C36(H36), C37(H37), C38(H38), C39(H39), C41(H41), C42(H42),
 C43(H43), C46(H46), C52(H52), C55(H55), C56(H56), C57(H57), C58(H58), C59(H59),
  C60(H60), C61(H61), C62(H62), C63(H63), C64(H64), C67(H67), C69(H69),
 C71(H71), C72(H72), C73(H73), C74(H74), C75(H75), C76(H76), C77(H77), C78(H78),
  C79(H79), C80(H80), C82(H82), C83(H83), C84(H84), C86(H86), C87(H87),
 C88(H88), C89(H89), C90(H90), C91(H91), C92(H92), C95(H95), C97(H97), C99(H99),
  C100(H100), C101(H101), C103(H103), C104(H104), C106(H106), C107(H107),
 C108(H108), C109(H109), C111(H111), C112(H112), C114(H114), C116(H116),
 C117(H117), C120(H120), C121(H121), C122(H122), C124(H124), C125(H125),
 C126(H126), C127(H127), C129(H129), C130(H130), C133(H133), C135(H135),
 C136(H136), C138(H138), C139(H139), C143(H143), C144(H144), C146(H146),
 C147(H147), C148(H148), C149(H149), C151(H151), C152(H152)
4.d Idealised Me refined as rotating group:
 C128(H12A,H12B,H12C), C131(H13A,H13B,H13C), C132(H13D,H13E,H13F), C137(H13G,
 H13H,H13I), C141(H14A,H14B,H14C), C142(H14D,H14E,H14F), C145(H14G,H14H,H14I),
 C150(H15A,H15B,H15C), C158(H15D,H15E,H15F), C159(H15G,H15H,H15I), C159(H15J,
 H15K,H15L), C161(H16A,H16B,H16C), C162(H16D,H16E,H16F), C162(H16G,H16H,H16I),
 C153(H15M,H15N,H15O), C155(H15P,H15Q,H15R), C156(H15S,H15T,H15U)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.81054(3) 0.59407(4) 0.23482(2) 0.02900(15) Uani 1 1 d . . . . .
Ni2 Ni 0.37981(3) 0.57583(4) 0.23849(2) 0.03592(17) Uani 1 1 d . . . . .
Ni3 Ni 0.75438(3) 0.29084(3) 0.43092(3) 0.03280(16) Uani 1 1 d . . . . .
Ni4 Ni 1.19355(4) 0.18940(4) 0.32362(3) 0.04404(19) Uani 1 1 d . . . . .
Ni5 Ni 0.77636(4) 0.27743(5) 0.16544(3) 0.0458(2) Uani 1 1 d . . . . .
O1 O 0.79230(17) 0.48732(19) 0.25674(13) 0.0338(8) Uani 1 1 d . . . . .
H1A H 0.812416 0.460925 0.234462 0.051 Uiso 1 1 d GR . . . .
H1B H 0.743678 0.495107 0.253050 0.051 Uiso 1 1 d GR . . . .
O2 O 0.76703(18) 0.3407(2) 0.35045(14) 0.0401(8) Uani 1 1 d . . . . .
H2A H 0.811408 0.346011 0.347273 0.060 Uiso 1 1 d GR . . . .
H2B H 0.735018 0.387241 0.340475 0.060 Uiso 1 1 d GR . . . .
O3 O 0.77673(19) 0.3355(2) 0.22292(14) 0.0425(9) Uani 1 1 d . . . . .
H3A H 0.757653 0.384698 0.208589 0.064 Uiso 1 1 d GR . . . .
H3B H 0.823541 0.327636 0.232780 0.064 Uiso 1 1 d GR . . . .
O4 O 0.27889(18) 0.6134(2) 0.27460(15) 0.0463(9) Uani 1 1 d . . . . .
O5 O 0.83206(18) 0.6985(2) 0.21302(15) 0.0387(8) Uani 1 1 d . . . . .
O6 O 0.7434(2) 0.2383(2) 0.51242(15) 0.0512(10) Uani 1 1 d . . . . .
O7 O 0.28986(19) 0.6690(2) 0.19283(15) 0.0517(10) Uani 1 1 d . . . . .
O8 O 1.2969(2) 0.1427(3) 0.2940(2) 0.0622(12) Uani 1 1 d . . . . .
O9 O 0.7738(2) 0.2226(3) 0.10816(18) 0.0641(13) Uani 1 1 d . . . . .
H9A H 0.777198 0.175381 0.112711 0.096 Uiso 1 1 d GR . . . .
H9B H 0.768824 0.242051 0.074114 0.096 Uiso 1 1 d GR . . . .
O10 O 1.2795(2) 0.0949(2) 0.3747(2) 0.0679(13) Uani 1 1 d . . . . .
O11 O -0.0244(4) 0.9497(3) 0.1419(3) 0.1025(19) Uani 1 1 d . . . . .
O12 O 0.0699(4) 0.8970(4) 0.0981(3) 0.113(2) Uani 1 1 d . . . . .
O13 O 1.6182(3) -0.0823(4) 0.2614(3) 0.128(3) Uani 1 1 d . . . . .
O14 O 1.5265(5) 0.0160(6) 0.2159(3) 0.154(4) Uani 1 1 d . . . . .
N1 N 0.59904(18) 0.5157(2) 0.40232(15) 0.0256(8) Uani 1 1 d . . . . .
N2 N 0.43827(19) 0.6230(2) 0.27195(15) 0.0302(9) Uani 1 1 d . . . . .
N3 N 0.52032(19) 0.6275(2) 0.32975(15) 0.0264(8) Uani 1 1 d . . . . .
N4 N 0.65367(19) 0.6144(2) 0.35334(15) 0.0272(8) Uani 1 1 d . . . . .
N5 N 0.74632(19) 0.6213(2) 0.29764(16) 0.0306(9) Uani 1 1 d . . . . .
N6 N 0.66218(19) 0.3894(2) 0.42648(16) 0.0306(9) Uani 1 1 d . . . . .
N7 N 0.90532(19) 0.5381(2) 0.28580(15) 0.0261(8) Uani 1 1 d . . . . .
N8 N 0.8762(2) 0.5551(2) 0.17573(16) 0.0338(9) Uani 1 1 d . . . . .
N9 N 0.9272(2) 0.3856(2) 0.43934(15) 0.0316(9) Uani 1 1 d . . . . .
N10 N 0.4152(2) 0.4659(3) 0.28184(16) 0.0342(10) Uani 1 1 d . . . . .
N11 N 0.97577(19) 0.4567(2) 0.35870(16) 0.0300(9) Uani 1 1 d . . . . .
N12 N 0.9624(2) 0.4692(3) 0.14209(17) 0.0376(10) Uani 1 1 d . . . . .
N13 N 1.0579(2) 0.3262(2) 0.41087(17) 0.0341(9) Uani 1 1 d . . . . .
N14 N 1.1425(2) 0.2388(2) 0.37856(19) 0.0409(10) Uani 1 1 d . . . . .
N15 N 0.8279(2) 0.3433(2) 0.44960(16) 0.0323(9) Uani 1 1 d . . . . .
N16 N 1.0786(2) 0.3570(3) 0.18689(17) 0.0358(10) Uani 1 1 d . . . . .
N17 N 0.7142(2) 0.6347(3) 0.18404(16) 0.0350(10) Uani 1 1 d . . . . .
N18 N 0.8491(2) 0.1991(2) 0.42656(17) 0.0346(9) Uani 1 1 d . . . . .
N19 N 1.1505(2) 0.2803(2) 0.26046(18) 0.0383(10) Uani 1 1 d . . . . .
N20 N 0.6825(2) 0.2440(2) 0.40245(17) 0.0369(10) Uani 1 1 d . . . . .
N21 N 0.9271(2) 0.1147(2) 0.38732(19) 0.0417(11) Uani 1 1 d . . . . .
N22 N 0.4803(2) 0.3405(3) 0.29931(17) 0.0381(10) Uani 1 1 d . . . . .
N23 N 0.4442(2) 0.5640(3) 0.17667(16) 0.0409(11) Uani 1 1 d . . . . .
N24 N 0.6360(2) 0.6241(3) 0.12563(16) 0.0391(11) Uani 1 1 d . . . . .
N25 N 0.8949(2) 0.1002(3) 0.2999(2) 0.0443(12) Uani 1 1 d . . . . .
N26 N 0.6611(2) 0.5118(3) 0.08885(16) 0.0410(11) Uani 1 1 d . . . . .
N27 N 1.0285(2) 0.0886(2) 0.32385(19) 0.0430(11) Uani 1 1 d . . . . .
N28 N 0.9766(2) 0.3339(3) 0.14113(16) 0.0376(10) Uani 1 1 d . . . . .
N29 N 0.6672(2) 0.2831(3) 0.18717(19) 0.0493(13) Uani 1 1 d . . . . .
N30 N 1.1255(2) 0.1332(2) 0.31254(19) 0.0428(11) Uani 1 1 d . . . . .
N31 N 0.5992(2) 0.2379(2) 0.34568(19) 0.0404(11) Uani 1 1 d . . . . .
N32 N 0.7298(2) 0.3860(3) 0.11044(18) 0.0451(12) Uani 1 1 d . . . . .
N33 N 0.5314(2) 0.5739(3) 0.11789(16) 0.0440(12) Uani 1 1 d . . . . .
N34 N 0.8854(2) 0.2807(3) 0.15195(18) 0.0449(12) Uani 1 1 d . . . . .
N35 N 0.5788(2) 0.2754(3) 0.2459(2) 0.0476(12) Uani 1 1 d . . . . .
N36 N 0.8236(3) 0.1737(3) 0.2248(2) 0.0503(13) Uani 1 1 d . . . . .
N38 N 0.8442(10) 0.8182(11) 0.1842(7) 0.242(7) Uiso 1 1 d . . . . .
N39 N 0.7551(5) 0.1571(6) 0.5965(4) 0.058(3) Uiso 0.577(14) 1 d . . P A 1
N40 N 0.7092(6) 0.2160(6) 0.5957(4) 0.044(4) Uiso 0.423(14) 1 d . . P A 2
C1 C 0.5484(2) 0.4802(3) 0.42608(17) 0.0252(9) Uani 1 1 d . . . . .
C2 C 0.4807(2) 0.7022(3) 0.30217(19) 0.0288(10) Uani 1 1 d . . . . .
C3 C 0.4720(2) 0.5108(3) 0.43534(18) 0.0288(10) Uani 1 1 d . . . . .
H3 H 0.446053 0.564271 0.426413 0.035 Uiso 1 1 calc R . . . .
C4 C 0.4927(2) 0.5838(3) 0.30939(18) 0.0269(10) Uani 1 1 d . . . . .
H4 H 0.510960 0.529699 0.321087 0.032 Uiso 1 1 calc R . . . .
C5 C 0.5875(2) 0.4023(3) 0.44021(18) 0.0275(10) Uani 1 1 d . . . . .
C6 C 0.6647(2) 0.4579(3) 0.40431(19) 0.0299(10) Uani 1 1 d . . . . .
H6 H 0.709380 0.466096 0.390655 0.036 Uiso 1 1 calc R . . . .
C7 C 0.9078(2) 0.4893(3) 0.33136(18) 0.0266(10) Uani 1 1 d . . . . .
H7 H 0.864413 0.477489 0.344440 0.032 Uiso 1 1 calc R . . . .
C8 C 0.4748(2) 0.3818(3) 0.47143(18) 0.0319(11) Uani 1 1 d . . . . .
H8 H 0.447941 0.348551 0.486931 0.038 Uiso 1 1 calc R . . . .
C9 C 1.0234(2) 0.4883(3) 0.3263(2) 0.0338(11) Uani 1 1 d . . . . .
C10 C 0.4224(2) 0.3488(3) 0.33378(19) 0.0355(12) Uani 1 1 d . . . . .
C11 C 0.7112(2) 0.6224(3) 0.38109(18) 0.0269(10) Uani 1 1 d . . . . .
C12 C 0.6785(2) 0.6135(3) 0.30498(19) 0.0281(10) Uani 1 1 d . . . . .
H12 H 0.649976 0.607786 0.278225 0.034 Uiso 1 1 calc R . . . .
C13 C 0.4720(3) 0.4109(3) 0.2705(2) 0.0400(13) Uani 1 1 d . . . . .
H13 H 0.504640 0.421171 0.243497 0.048 Uiso 1 1 calc R . . . .
C14 C 0.8881(2) 0.3463(3) 0.4233(2) 0.0316(11) Uani 1 1 d . . . . .
H14 H 0.902971 0.323100 0.395488 0.038 Uiso 1 1 calc R . . . .
C15 C 0.9795(2) 0.5394(3) 0.28129(19) 0.0311(11) Uani 1 1 d . . . . .
C16 C 1.0829(3) 0.3021(3) 0.3686(2) 0.0369(12) Uani 1 1 d . . . . .
H16 H 1.059595 0.328434 0.334108 0.044 Uiso 1 1 calc R . . . .
C17 C 0.5507(3) 0.3507(3) 0.46316(19) 0.0320(10) Uani 1 1 d . . . . .
H17 H 0.576310 0.297115 0.472554 0.038 Uiso 1 1 calc R . . . .
C18 C 0.4292(2) 0.6997(3) 0.2658(2) 0.0344(11) Uani 1 1 d . . . . .
C19 C 0.3831(2) 0.4264(3) 0.32362(19) 0.0350(11) Uani 1 1 d . . . . .
C20 C 0.9250(3) 0.4857(3) 0.18422(19) 0.0346(12) Uani 1 1 d . . . . .
H20 H 0.933579 0.449415 0.217803 0.042 Uiso 1 1 calc R . . . .
C21 C 0.8892(3) 0.4078(3) 0.4813(2) 0.0361(11) Uani 1 1 d . . . . .
C22 C 0.8813(3) 0.5890(3) 0.1229(2) 0.0385(12) Uani 1 1 d . . . . .
C23 C 0.9359(3) 0.5357(3) 0.1018(2) 0.0391(13) Uani 1 1 d . . . . .
C24 C 0.4368(2) 0.4598(3) 0.45789(19) 0.0316(11) Uani 1 1 d . . . . .
H24 H 0.384812 0.478348 0.464483 0.038 Uiso 1 1 calc R . . . .
C25 C 0.7677(2) 0.6281(3) 0.3458(2) 0.0306(10) Uani 1 1 d . . . . .
C26 C 1.0106(3) 0.5804(3) 0.2405(2) 0.0373(12) Uani 1 1 d . . . . .
H26 H 0.980882 0.615083 0.209719 0.045 Uiso 1 1 calc R . . . .
C27 C 0.7020(3) 0.5923(3) 0.15630(19) 0.0342(11) Uani 1 1 d . . . . .
H27 H 0.736629 0.543050 0.157595 0.041 Uiso 1 1 calc R . . . .
C28 C 1.0078(3) 0.2624(3) 0.1332(2) 0.0408(13) Uani 1 1 d . . . . .
C29 C 1.1054(3) 0.2725(3) 0.4537(2) 0.0351(11) Uani 1 1 d . . . . .
C30 C 1.1378(3) 0.3841(3) 0.1910(2) 0.0385(12) Uani 1 1 d . . . . .
C31 C 0.7198(3) 0.5017(4) 0.0538(2) 0.0448(15) Uani 1 1 d . . . . .
C32 C 0.6341(3) 0.2805(3) 0.3612(2) 0.0337(11) Uani 1 1 d . . . . .
H32 H 0.624275 0.332856 0.343611 0.040 Uiso 1 1 calc R . . . .
C33 C 1.1582(3) 0.2190(3) 0.4329(2) 0.0395(12) Uani 1 1 d . . . . .
C34 C 0.8586(3) 0.1699(3) 0.3859(2) 0.0369(12) Uani 1 1 d . . . . .
H34 H 0.820795 0.186165 0.357968 0.044 Uiso 1 1 calc R . . . .
C35 C 0.7179(3) 0.6229(3) 0.4332(2) 0.0380(12) Uani 1 1 d . . . . .
H35 H 0.679190 0.618597 0.456459 0.046 Uiso 1 1 calc R . . . .
C36 C 0.5099(3) 0.5744(3) 0.1667(2) 0.0370(12) Uani 1 1 d . . . . .
H36 H 0.539467 0.581574 0.192135 0.044 Uiso 1 1 calc R . . . .
C37 C 0.9417(3) 0.1689(3) 0.5037(2) 0.0415(13) Uani 1 1 d . . . . .
H37 H 0.909996 0.205366 0.519886 0.050 Uiso 1 1 calc R . . . .
C38 C 0.6517(3) 0.2700(3) 0.2371(2) 0.0445(14) Uani 1 1 d . . . . .
H38 H 0.688798 0.257762 0.264864 0.053 Uiso 1 1 calc R . . . .
C39 C 0.8343(3) 0.6348(3) 0.3634(2) 0.0404(13) Uani 1 1 d . . . . .
H39 H 0.873593 0.638478 0.340455 0.049 Uiso 1 1 calc R . . . .
C40 C 0.9653(3) 0.1079(3) 0.4337(2) 0.0412(13) Uani 1 1 d . . . . .
C41 C 0.3215(2) 0.4527(3) 0.35249(18) 0.0391(12) Uani 1 1 d . . . . .
H41 H 0.294194 0.505647 0.346347 0.047 Uiso 1 1 calc R . . . .
C42 C 1.0902(3) 0.2968(3) 0.2288(2) 0.0382(12) Uani 1 1 d . . . . .
H42 H 1.057433 0.267643 0.235462 0.046 Uiso 1 1 calc R . . . .
C43 C 0.4027(3) 0.2946(4) 0.3717(2) 0.0431(13) Uani 1 1 d . . . . .
H43 H 0.430176 0.241647 0.378290 0.052 Uiso 1 1 calc R . . . .
C44 C 1.1819(3) 0.3362(3) 0.2368(2) 0.0391(12) Uani 1 1 d . . . . .
C45 C 0.9176(3) 0.1606(3) 0.4573(2) 0.0379(12) Uani 1 1 d . . . . .
C46 C 0.8434(3) 0.6614(4) 0.0917(2) 0.0433(13) Uani 1 1 d . . . . .
H46 H 0.805212 0.696801 0.105268 0.052 Uiso 1 1 calc R . . . .
C47 C 0.8269(3) 0.3817(3) 0.4870(2) 0.0389(12) Uani 1 1 d . . . . .
C48 C 0.6788(3) 0.1710(3) 0.4163(3) 0.0502(15) Uani 1 1 d . . . . .
C49 C 0.6030(3) 0.6947(3) 0.1347(2) 0.0433(13) Uani 1 1 d . . . . .
C50 C 0.6513(3) 0.7019(3) 0.1709(2) 0.0406(12) Uani 1 1 d . . . . .
C51 C 1.0774(3) 0.0501(3) 0.2922(2) 0.0442(14) Uani 1 1 d . . . . .
C52 C 1.1017(3) 0.4750(3) 0.3323(2) 0.0410(13) Uani 1 1 d . . . . .
H52 H 1.132229 0.439119 0.362381 0.049 Uiso 1 1 calc R . . . .
C53 C 0.2522(3) 0.6647(4) 0.2329(2) 0.0434(13) Uani 1 1 d . . . . .
C54 C 0.7607(3) 0.4238(4) 0.0674(2) 0.0454(15) Uani 1 1 d . . . . .
C55 C 1.0603(3) 0.1373(3) 0.3334(2) 0.0458(14) Uani 1 1 d . . . . .
H55 H 1.037373 0.171726 0.353628 0.055 Uiso 1 1 calc R . . . .
C56 C 0.6716(3) 0.4417(4) 0.1203(2) 0.0463(15) Uani 1 1 d . . . . .
H56 H 0.639568 0.432269 0.147882 0.056 Uiso 1 1 calc R . . . .
C57 C 0.4851(3) 0.7705(3) 0.3060(2) 0.0405(12) Uani 1 1 d . . . . .
H57 H 0.519676 0.772020 0.330891 0.049 Uiso 1 1 calc R . . . .
C58 C 0.3806(3) 0.7661(3) 0.2315(2) 0.0464(14) Uani 1 1 d . . . . .
H58 H 0.345709 0.764937 0.206640 0.056 Uiso 1 1 calc R . . . .
C59 C 0.8818(3) 0.1607(3) 0.2577(2) 0.0451(14) Uani 1 1 d . . . . .
H59 H 0.912129 0.192289 0.251761 0.054 Uiso 1 1 calc R . . . .
C60 C 0.8230(3) 0.3960(4) 0.0389(2) 0.0517(16) Uani 1 1 d . . . . .
H60 H 0.851103 0.343108 0.046436 0.062 Uiso 1 1 calc R . . . .
C61 C 0.1359(3) 0.7212(3) 0.2767(2) 0.0461(14) Uani 1 1 d . . . . .
H61 H 0.158103 0.681023 0.307563 0.055 Uiso 1 1 calc R . . . .
C62 C 1.2473(3) 0.3479(3) 0.2516(2) 0.0457(14) Uani 1 1 d . . . . .
H62 H 1.277952 0.316324 0.282741 0.055 Uiso 1 1 calc R . . . .
C63 C 0.7840(3) 0.6301(3) 0.4495(2) 0.0479(14) Uani 1 1 d . . . . .
H63 H 0.790845 0.631074 0.484804 0.057 Uiso 1 1 calc R . . . .
C64 C 1.0140(3) 0.1221(3) 0.5258(3) 0.0486(14) Uani 1 1 d . . . . .
H64 H 1.031575 0.126223 0.557896 0.058 Uiso 1 1 calc R . . . .
C65 C 0.1756(3) 0.7249(3) 0.2314(2) 0.0460(14) Uani 1 1 d . . . . .
C66 C 0.6274(3) 0.1668(3) 0.3810(3) 0.0529(16) Uani 1 1 d . . . . .
C67 C 1.1049(3) 0.2684(3) 0.5067(2) 0.0442(13) Uani 1 1 d . . . . .
H67 H 1.067477 0.305228 0.519643 0.053 Uiso 1 1 calc R . . . .
C68 C 1.1380(3) 0.0783(3) 0.2850(2) 0.0439(13) Uani 1 1 d . . . . .
C69 C 0.3403(3) 0.3216(4) 0.3998(2) 0.0495(15) Uani 1 1 d . . . . .
H69 H 0.324033 0.286491 0.425830 0.059 Uiso 1 1 calc R . . . .
C70 C 0.8379(3) 0.0705(4) 0.2948(3) 0.0549(17) Uani 1 1 d . . . . .
C71 C 0.8416(3) 0.4493(5) -0.0008(2) 0.0560(18) Uani 1 1 d . . . . .
H71 H 0.883786 0.432158 -0.020547 0.067 Uiso 1 1 calc R . . . .
C72 C 1.0875(3) 0.5678(4) 0.2474(2) 0.0473(15) Uani 1 1 d . . . . .
H72 H 1.110860 0.594885 0.220715 0.057 Uiso 1 1 calc R . . . .
C73 C 0.3018(3) 0.3990(4) 0.3902(2) 0.0470(14) Uani 1 1 d . . . . .
H73 H 0.260171 0.415658 0.410429 0.056 Uiso 1 1 calc R . . . .
C74 C 1.1967(3) 0.0514(3) 0.2545(3) 0.0519(15) Uani 1 1 d . . . . .
H74 H 1.237706 0.070319 0.249323 0.062 Uiso 1 1 calc R . . . .
C75 C 0.9041(3) 0.3410(3) 0.1518(2) 0.0426(13) Uani 1 1 d . . . . .
H75 H 0.869376 0.385596 0.158550 0.051 Uiso 1 1 calc R . . . .
C76 C 0.8624(4) 0.6813(4) 0.0401(2) 0.0540(15) Uani 1 1 d . . . . .
H76 H 0.837566 0.731308 0.018087 0.065 Uiso 1 1 calc R . . . .
C77 C 1.2648(3) 0.4076(4) 0.2184(3) 0.0610(18) Uani 1 1 d . . . . .
H77 H 1.308840 0.416965 0.227023 0.073 Uiso 1 1 calc R . . . .
C78 C 1.2157(3) 0.1589(3) 0.4671(3) 0.0532(15) Uani 1 1 d . . . . .
H78 H 1.253337 0.121883 0.454465 0.064 Uiso 1 1 calc R . . . .
C79 C 0.7386(3) 0.5553(4) 0.0142(2) 0.0482(15) Uani 1 1 d . . . . .
H79 H 0.710437 0.608293 0.006199 0.058 Uiso 1 1 calc R . . . .
C80 C 1.0745(3) -0.0057(3) 0.2698(3) 0.0484(15) Uani 1 1 d . . . . .
H80 H 1.033613 -0.024860 0.274787 0.058 Uiso 1 1 calc R . . . .
C81 C 0.7953(3) 0.1149(4) 0.2487(3) 0.0552(18) Uani 1 1 d . . . . .
C82 C 1.1312(3) 0.5168(4) 0.2923(2) 0.0485(15) Uani 1 1 d . . . . .
H82 H 1.183350 0.510720 0.295354 0.058 Uiso 1 1 calc R . . . .
C83 C 0.8405(3) 0.6359(4) 0.4148(3) 0.0529(16) Uani 1 1 d . . . . .
H83 H 0.885080 0.640757 0.427248 0.064 Uiso 1 1 calc R . . . .
C84 C 0.7773(3) 0.3962(4) 0.5255(2) 0.0528(15) Uani 1 1 d . . . . .
H84 H 0.734048 0.380746 0.528752 0.063 Uiso 1 1 calc R . . . .
C85 C 0.9514(3) 0.2286(3) 0.1402(2) 0.0438(13) Uani 1 1 d . . . . .
C86 C 0.8008(3) 0.5267(5) -0.0128(2) 0.0551(17) Uani 1 1 d . . . . .
H86 H 0.816031 0.560956 -0.040201 0.066 Uiso 1 1 calc R . . . .
C87 C 0.9046(3) 0.4454(3) 0.5150(2) 0.0503(14) Uani 1 1 d . . . . .
H87 H 0.946977 0.462283 0.511302 0.060 Uiso 1 1 calc R . . . .
C88 C 0.9550(3) 0.5560(4) 0.0498(2) 0.0499(15) Uani 1 1 d . . . . .
H88 H 0.992464 0.520492 0.035784 0.060 Uiso 1 1 calc R . . . .
C89 C 1.0610(3) 0.0691(3) 0.5018(3) 0.0530(16) Uani 1 1 d . . . . .
H89 H 1.110168 0.038109 0.517605 0.064 Uiso 1 1 calc R . . . .
C90 C 1.1331(3) -0.0324(4) 0.2400(3) 0.0594(17) Uani 1 1 d . . . . .
H90 H 1.133089 -0.071227 0.224335 0.071 Uiso 1 1 calc R . . . .
C91 C 0.6324(3) 0.7662(4) 0.1888(2) 0.0538(15) Uani 1 1 d . . . . .
H91 H 0.664765 0.770886 0.213686 0.065 Uiso 1 1 calc R . . . .
C92 C 1.0378(3) 0.0611(3) 0.4561(3) 0.0508(16) Uani 1 1 d . . . . .
H92 H 1.069732 0.024738 0.439964 0.061 Uiso 1 1 calc R . . . .
C93 C 0.4208(3) 0.5550(4) 0.1304(2) 0.0577(18) Uani 1 1 d . . . . .
C94 C 0.0650(3) 0.7740(3) 0.2788(3) 0.0565(17) Uani 1 1 d . . . . .
C95 C 1.1932(3) -0.0035(4) 0.2321(3) 0.0613(18) Uani 1 1 d . . . . .
H95 H 1.232336 -0.022553 0.210762 0.074 Uiso 1 1 calc R . . . .
C96 C 0.4738(3) 0.5620(5) 0.0929(2) 0.0605(19) Uani 1 1 d . . . . .
C97 C 1.0805(3) 0.2234(4) 0.1213(2) 0.0504(15) Uani 1 1 d . . . . .
H97 H 1.118963 0.245845 0.116589 0.060 Uiso 1 1 calc R . . . .
C98 C 1.4962(3) -0.0773(4) 0.3973(3) 0.064(2) Uani 1 1 d . . . . .
C99 C 0.4367(3) 0.8364(3) 0.2720(3) 0.0543(16) Uani 1 1 d . . . . .
H99 H 0.437988 0.884541 0.273260 0.065 Uiso 1 1 calc R . . . .
C100 C 0.3860(3) 0.8332(4) 0.2357(3) 0.0570(16) Uani 1 1 d . . . . .
H100 H 0.353747 0.879606 0.212886 0.068 Uiso 1 1 calc R . . . .
C101 C 0.1445(3) 0.7816(4) 0.1864(3) 0.0551(16) Uani 1 1 d . . . . .
H101 H 0.170680 0.785020 0.154983 0.066 Uiso 1 1 calc R . . . .
C102 C 1.3204(3) 0.0948(4) 0.3366(3) 0.0594(17) Uani 1 1 d . . . . .
C103 C 1.1551(3) 0.4439(4) 0.1581(2) 0.0520(15) Uani 1 1 d . . . . .
H103 H 1.124232 0.476001 0.127089 0.062 Uiso 1 1 calc R . . . .
C104 C 1.2149(4) 0.1564(4) 0.5196(3) 0.0620(18) Uani 1 1 d . . . . .
H104 H 1.253526 0.116533 0.543194 0.074 Uiso 1 1 calc R . . . .
C105 C 1.3988(3) 0.0339(4) 0.3436(3) 0.0585(18) Uani 1 1 d . . . . .
C106 C 0.9181(4) 0.6283(4) 0.0197(2) 0.0592(17) Uani 1 1 d . . . . .
H106 H 0.930169 0.643412 -0.015887 0.071 Uiso 1 1 calc R . . . .
C107 C 1.2199(4) 0.4548(4) 0.1727(3) 0.0631(19) Uani 1 1 d . . . . .
H107 H 1.234099 0.495320 0.151107 0.076 Uiso 1 1 calc R . . . .
C108 C 0.7174(4) 0.1078(3) 0.4567(3) 0.0671(19) Uani 1 1 d . . . . .
H108 H 0.753940 0.109768 0.479981 0.081 Uiso 1 1 calc R . . . .
C109 C 1.1609(3) 0.2088(3) 0.5401(3) 0.0556(16) Uani 1 1 d . . . . .
H109 H 1.162432 0.203709 0.576887 0.067 Uiso 1 1 calc R . . . .
C110 C 1.5234(3) -0.1365(4) 0.4502(3) 0.069(2) Uani 1 1 d . . . . .
C111 C 1.4252(3) -0.0195(3) 0.3914(3) 0.0561(17) Uani 1 1 d . . . . .
H111 H 1.394938 -0.017282 0.420739 0.067 Uiso 1 1 calc R . . . .
C112 C 0.8554(4) 0.4573(4) 0.5542(3) 0.0641(18) Uani 1 1 d . . . . .
H112 H 0.864682 0.482201 0.578474 0.077 Uiso 1 1 calc R . . . .
C113 C 0.5984(3) 0.2995(4) 0.1593(3) 0.0608(19) Uani 1 1 d . . . . .
C114 C 0.9657(3) 0.1560(4) 0.1356(2) 0.0538(16) Uani 1 1 d . . . . .
H114 H 0.927258 0.133648 0.139872 0.065 Uiso 1 1 calc R . . . .
C115 C 0.0721(4) 0.8350(4) 0.1878(3) 0.0623(18) Uani 1 1 d . . . . .
C116 C 0.5348(3) 0.7527(5) 0.1152(3) 0.069(2) Uani 1 1 d . . . . .
H116 H 0.501703 0.748051 0.090757 0.083 Uiso 1 1 calc R . . . .
C117 C 1.5382(3) -0.0795(4) 0.3543(3) 0.0633(19) Uani 1 1 d . . . . .
H117 H 1.586305 -0.118187 0.357560 0.076 Uiso 1 1 calc R . . . .
C118 C 1.5116(4) -0.0262(5) 0.3057(4) 0.070(2) Uani 1 1 d . . . . .
C119 C 0.5441(3) 0.2938(4) 0.1964(3) 0.0620(19) Uani 1 1 d . . . . .
C120 C 1.0940(3) 0.1518(4) 0.1166(3) 0.0633(18) Uani 1 1 d . . . . .
H120 H 1.142682 0.124447 0.107720 0.076 Uiso 1 1 calc R . . . .
C121 C 0.7923(4) 0.4337(4) 0.5590(3) 0.069(2) Uani 1 1 d . . . . .
H121 H 0.759144 0.443769 0.586021 0.083 Uiso 1 1 calc R . . . .
C122 C 1.4409(3) 0.0322(4) 0.2994(3) 0.0643(18) Uani 1 1 d . . . . .
H122 H 1.422602 0.068963 0.266440 0.077 Uiso 1 1 calc R . . . .
C123 C 0.0231(3) 0.7680(4) 0.3285(3) 0.0645(19) Uani 1 1 d . . . . .
C124 C 1.0382(4) 0.1169(4) 0.1245(3) 0.0649(18) Uani 1 1 d . . . . .
H124 H 1.050420 0.066188 0.122241 0.078 Uiso 1 1 calc R . . . .
C125 C 0.0347(3) 0.8315(4) 0.2332(3) 0.0633(19) Uani 1 1 d . . . . .
H125 H -0.013006 0.869383 0.233250 0.076 Uiso 1 1 calc R . . . .
C126 C 0.8204(4) 0.0099(4) 0.3287(4) 0.074(2) Uani 1 1 d . . . . .
H126 H 0.848699 -0.019003 0.361288 0.089 Uiso 1 1 calc R . . . .
C127 C 0.6106(4) 0.1007(4) 0.3854(4) 0.074(2) Uani 1 1 d . . . . .
H127 H 0.575488 0.098089 0.361405 0.089 Uiso 1 1 calc R . . . .
C128 C 0.0039(4) 0.6944(4) 0.3402(3) 0.070(2) Uani 1 1 d . . . . .
H12A H -0.026599 0.695929 0.310191 0.105 Uiso 1 1 calc GR . . . .
H12B H -0.024738 0.689931 0.371825 0.105 Uiso 1 1 calc GR . . . .
H12C H 0.050862 0.650468 0.346103 0.105 Uiso 1 1 calc GR . . . .
C129 C 0.7339(4) 0.0988(4) 0.2320(3) 0.073(2) Uani 1 1 d . . . . .
H129 H 0.704498 0.128195 0.199912 0.087 Uiso 1 1 calc R . . . .
C130 C 0.5646(4) 0.8232(4) 0.1688(3) 0.072(2) Uani 1 1 d . . . . .
H130 H 0.550051 0.868055 0.180330 0.087 Uiso 1 1 calc R . . . .
C131 C 0.0728(4) 0.7651(5) 0.3744(3) 0.083(2) Uani 1 1 d . . . . .
H13A H 0.118839 0.720114 0.380191 0.124 Uiso 1 1 calc GR . . . .
H13B H 0.044878 0.761961 0.406412 0.124 Uiso 1 1 calc GR . . . .
H13C H 0.086633 0.811185 0.366156 0.124 Uiso 1 1 calc GR . . . .
C132 C 0.7703(4) 0.8007(4) 0.2655(3) 0.074(2) Uani 1 1 d . . . . .
H13D H 0.749427 0.764911 0.289171 0.111 Uiso 1 1 calc GR . . . .
H13E H 0.728980 0.847371 0.247871 0.111 Uiso 1 1 calc GR . . . .
H13F H 0.804766 0.813109 0.285839 0.111 Uiso 1 1 calc GR . . . .
C133 C 0.5169(4) 0.8169(5) 0.1322(3) 0.080(2) Uani 1 1 d . . . . .
H133 H 0.471136 0.857870 0.118844 0.096 Uiso 1 1 calc R . . . .
C134 C 0.0369(5) 0.8990(5) 0.1401(4) 0.081(2) Uani 1 1 d . . . . .
C135 C 0.7599(4) -0.0053(4) 0.3123(4) 0.089(3) Uani 1 1 d . . . . .
H135 H 0.746120 -0.046102 0.333834 0.106 Uiso 1 1 calc R . . . .
C136 C 0.7187(4) 0.0375(4) 0.2651(4) 0.089(3) Uani 1 1 d . . . . .
H136 H 0.678077 0.024162 0.254930 0.107 Uiso 1 1 calc R . . . .
C137 C 1.5993(4) -0.1980(5) 0.4476(4) 0.090(3) Uani 1 1 d . . . . .
H13G H 1.594814 -0.221204 0.419635 0.135 Uiso 1 1 calc GR . . . .
H13H H 1.612663 -0.237248 0.481464 0.135 Uiso 1 1 calc GR . . . .
H13I H 1.638748 -0.174726 0.439901 0.135 Uiso 1 1 calc GR . . . .
C138 C 0.4640(4) 0.5569(6) 0.0426(3) 0.092(3) Uani 1 1 d . . . . .
H138 H 0.500641 0.560993 0.017448 0.111 Uiso 1 1 calc R . . . .
C139 C 0.3546(4) 0.5440(6) 0.1173(3) 0.098(3) Uani 1 1 d . . . . .
H139 H 0.317738 0.539907 0.142287 0.117 Uiso 1 1 calc R . . . .
C140 C 1.5571(5) -0.0335(6) 0.2600(5) 0.093(3) Uani 1 1 d . . . . .
C141 C 1.4651(4) -0.1754(5) 0.4684(5) 0.108(3) Uani 1 1 d . . . . .
H14A H 1.416258 -0.136915 0.470233 0.162 Uiso 1 1 calc GR . . . .
H14B H 1.481992 -0.211545 0.503291 0.162 Uiso 1 1 calc GR . . . .
H14C H 1.459688 -0.202771 0.443258 0.162 Uiso 1 1 calc GR . . . .
C142 C -0.0507(4) 0.8348(4) 0.3243(4) 0.090(3) Uani 1 1 d . . . . .
H14D H -0.039210 0.881673 0.320349 0.135 Uiso 1 1 calc GR . . . .
H14E H -0.077678 0.824927 0.356280 0.135 Uiso 1 1 calc GR . . . .
H14F H -0.082416 0.840600 0.293560 0.135 Uiso 1 1 calc GR . . . .
C143 C 0.7013(5) 0.0418(4) 0.4623(4) 0.095(3) Uani 1 1 d . . . . .
H143 H 0.726167 -0.002264 0.490271 0.114 Uiso 1 1 calc R . . . .
C144 C 0.5795(4) 0.3184(6) 0.1061(3) 0.091(3) Uani 1 1 d . . . . .
H144 H 0.616280 0.321097 0.080933 0.109 Uiso 1 1 calc R . . . .
C145 C 1.5346(5) -0.0988(5) 0.4925(4) 0.097(3) Uani 1 1 d . . . . .
H14G H 1.574587 -0.076563 0.482872 0.146 Uiso 1 1 calc GR . . . .
H14H H 1.549223 -0.137282 0.526742 0.146 Uiso 1 1 calc GR . . . .
H14I H 1.487240 -0.058646 0.494834 0.146 Uiso 1 1 calc GR . . . .
C146 C 0.4681(4) 0.3095(6) 0.1797(3) 0.094(3) Uani 1 1 d . . . . .
H146 H 0.430860 0.306596 0.204547 0.113 Uiso 1 1 calc R . . . .
C147 C 0.3985(5) 0.5455(7) 0.0305(3) 0.123(4) Uani 1 1 d . . . . .
H147 H 0.389825 0.541756 -0.003805 0.147 Uiso 1 1 calc R . . . .
C148 C 0.6484(5) 0.0393(4) 0.4270(5) 0.111(4) Uani 1 1 d . . . . .
H148 H 0.638229 -0.006823 0.431957 0.133 Uiso 1 1 calc R . . . .
C149 C 0.3447(5) 0.5393(7) 0.0673(3) 0.127(5) Uani 1 1 d . . . . .
H149 H 0.300203 0.531738 0.057480 0.152 Uiso 1 1 calc R . . . .
C150 C 0.9050(6) 0.7796(7) 0.1405(3) 0.134(5) Uani 1 1 d . . . . .
H15A H 0.957255 0.771927 0.151223 0.200 Uiso 1 1 calc GR . . . .
H15B H 0.891509 0.814560 0.104888 0.200 Uiso 1 1 calc GR . . . .
H15C H 0.900631 0.730564 0.140616 0.200 Uiso 1 1 calc GR . . . .
C151 C 0.4501(5) 0.3288(8) 0.1272(3) 0.130(5) Uani 1 1 d . . . . .
H151 H 0.399501 0.339261 0.115005 0.156 Uiso 1 1 calc R . . . .
C152 C 0.5049(5) 0.3334(8) 0.0910(4) 0.131(5) Uani 1 1 d . . . . .
H152 H 0.490403 0.347323 0.054437 0.158 Uiso 1 1 calc R . . . .
C157 C 0.8189(8) 0.7599(9) 0.2191(6) 0.152(5) Uiso 1 1 d . . . . .
C158 C 0.8152(8) 0.9029(8) 0.1878(6) 0.164(5) Uiso 1 1 d . . . . .
H15D H 0.854436 0.925784 0.176849 0.246 Uiso 1 1 calc GR . . . .
H15E H 0.804033 0.903385 0.224165 0.246 Uiso 1 1 calc GR . . . .
H15F H 0.769215 0.932112 0.164490 0.246 Uiso 1 1 calc GR . . . .
C159 C 0.6586(4) 0.2872(4) 0.5796(3) 0.073(2) Uiso 1 1 d D . . . .
H15G H 0.640380 0.334753 0.551140 0.110 Uiso 0.5791 1 calc GR . P A 1
H15H H 0.679066 0.296712 0.609832 0.110 Uiso 0.5791 1 calc GR . P A 1
H15I H 0.616527 0.268490 0.590321 0.110 Uiso 0.5791 1 calc GR . P A 1
H15J H 0.658544 0.306914 0.541326 0.110 Uiso 0.423(14) 1 calc GR . P A 2
H15K H 0.672446 0.320249 0.596921 0.110 Uiso 0.423(14) 1 calc GR . P A 2
H15L H 0.608000 0.286355 0.589025 0.110 Uiso 0.423(14) 1 calc GR . P A 2
C160 C 0.7336(4) 0.2152(5) 0.5563(3) 0.076(2) Uiso 1 1 d D . . A 1
C161 C 0.8114(5) 0.1035(5) 0.5787(4) 0.095(3) Uiso 1 1 d . . . . .
H16A H 0.816588 0.124397 0.541208 0.143 Uiso 1 1 calc GR . . A .
H16B H 0.797912 0.057499 0.583756 0.143 Uiso 1 1 calc GR . . A .
H16C H 0.859423 0.090593 0.598714 0.143 Uiso 1 1 calc GR . . A .
C162 C 0.7255(5) 0.1514(5) 0.6492(4) 0.098(3) Uiso 1 1 d . . . . .
H16D H 0.740330 0.184707 0.665669 0.146 Uiso 0.577(14) 1 calc GR . P A 1
H16E H 0.746337 0.098600 0.671150 0.146 Uiso 0.577(14) 1 calc GR . P A 1
H16F H 0.670135 0.167184 0.645898 0.146 Uiso 0.577(14) 1 calc GR . P A 1
H16G H 0.710272 0.109622 0.644736 0.146 Uiso 0.423(14) 1 calc GR . P A 2
H16H H 0.696645 0.172091 0.676490 0.146 Uiso 0.423(14) 1 calc GR . P A 2
H16I H 0.779707 0.132300 0.659829 0.146 Uiso 0.423(14) 1 calc GR . P A 2
B1 B 0.5808(3) 0.6017(3) 0.3759(2) 0.0294(12) Uani 1 1 d . . . . .
H1 H 0.561877 0.631326 0.402116 0.035 Uiso 1 1 calc R . . . .
B2 B 0.9968(3) 0.4022(3) 0.4146(2) 0.0332(12) Uani 1 1 d . . . . .
H2 H 1.018108 0.425586 0.437171 0.040 Uiso 1 1 calc R . . . .
B3 B 1.0184(3) 0.3908(4) 0.1390(2) 0.0377(14) Uani 1 1 d . . . . .
H3C H 1.044501 0.397716 0.105432 0.045 Uiso 1 1 calc R . . . .
B4 B 0.5405(3) 0.2641(4) 0.2981(3) 0.0452(16) Uani 1 1 d . . . . .
H4A H 0.515750 0.224989 0.300899 0.054 Uiso 1 1 calc R . . . .
B5 B 0.9559(3) 0.0721(3) 0.3452(3) 0.0449(16) Uani 1 1 d . . . . .
H5 H 0.968249 0.016057 0.361326 0.054 Uiso 1 1 calc R . . . .
B6 B 0.6024(3) 0.5880(4) 0.0917(2) 0.0436(16) Uani 1 1 d . . . . .
H6A H 0.587421 0.623331 0.055352 0.052 Uiso 1 1 calc R . . . .
O15 O 1.2877(8) 0.1351(10) 0.0635(5) 0.255(7) Uani 1 1 d . . . . .
N37 N 1.3015(5) 0.1963(7) 0.1226(4) 0.122(3) Uani 1 1 d . . . . .
C153 C 1.3223(7) 0.1957(7) 0.1729(4) 0.133(4) Uani 1 1 d . . . . .
H15M H 1.284758 0.184186 0.197263 0.199 Uiso 1 1 calc GR . . . .
H15N H 1.324585 0.245700 0.172218 0.199 Uiso 1 1 calc GR . . . .
H15O H 1.372077 0.156609 0.184834 0.199 Uiso 1 1 calc GR . . . .
C154 C 1.3109(9) 0.1292(12) 0.1090(7) 0.156(6) Uani 1 1 d . . . . .
C155 C 1.3516(8) 0.0517(8) 0.1507(6) 0.153(5) Uani 1 1 d . . . . .
H15P H 1.406343 0.041782 0.152059 0.229 Uiso 1 1 calc GR . . . .
H15Q H 1.341192 0.010599 0.140914 0.229 Uiso 1 1 calc GR . . . .
H15R H 1.332930 0.054249 0.185461 0.229 Uiso 1 1 calc GR . . . .
C156 C 1.2670(6) 0.2693(8) 0.0874(5) 0.156(6) Uani 1 1 d . . . . .
H15S H 1.214754 0.275651 0.077580 0.235 Uiso 1 1 calc GR . . . .
H15T H 1.295323 0.274438 0.055632 0.235 Uiso 1 1 calc GR . . . .
H15U H 1.266877 0.308374 0.104435 0.235 Uiso 1 1 calc GR . . . .
Cl07 Cl 0.91558(6) 0.32206(7) 0.29122(5) 0.0354(3) Uani 1 1 d . . . . .
Cl06 Cl 0.64311(6) 0.45182(7) 0.26292(5) 0.0334(3) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 O1 2.132(3) . ?
Ni1 O5 2.120(3) . ?
Ni1 N5 2.102(4) . ?
Ni1 N7 2.052(4) . ?
Ni1 N8 2.105(4) . ?
Ni1 N17 2.075(4) . ?
Ni2 O4 2.093(3) . ?
Ni2 O7 2.113(4) . ?
Ni2 N2 1.996(4) . ?
Ni2 N10 2.017(5) . ?
Ni2 N23 2.021(4) . ?
Ni2 C53 2.419(5) . ?
Ni3 O2 2.126(3) . ?
Ni3 O6 2.155(4) . ?
Ni3 N6 2.082(4) . ?
Ni3 N15 2.106(4) . ?
Ni3 N18 2.079(4) . ?
Ni3 N20 2.112(4) . ?
Ni4 O8 2.079(4) . ?
Ni4 O10 2.141(5) . ?
Ni4 N14 1.998(4) . ?
Ni4 N19 2.018(5) . ?
Ni4 N30 2.008(4) . ?
Ni4 C102 2.436(7) . ?
Ni5 O3 2.120(3) . ?
Ni5 O9 2.079(4) . ?
Ni5 N29 2.089(4) . ?
Ni5 N32 2.119(5) . ?
Ni5 N34 2.089(4) . ?
Ni5 N36 2.112(6) . ?
O4 C53 1.247(6) . ?
O5 C157 1.185(15) . ?
O6 C160 1.158(9) . ?
O7 C53 1.256(6) . ?
O8 C102 1.229(8) . ?
O10 C102 1.248(8) . ?
O11 C134 1.248(9) . ?
O12 C134 1.259(10) . ?
O13 C140 1.213(10) . ?
O14 C140 1.293(12) . ?
N1 C1 1.394(5) . ?
N1 C6 1.351(6) . ?
N1 B1 1.542(7) . ?
N2 C4 1.316(6) . ?
N2 C18 1.401(6) . ?
N3 C2 1.384(6) . ?
N3 C4 1.354(6) . ?
N3 B1 1.547(6) . ?
N4 C11 1.395(5) . ?
N4 C12 1.349(6) . ?
N4 B1 1.546(6) . ?
N5 C12 1.335(5) . ?
N5 C25 1.397(6) . ?
N6 C5 1.396(5) . ?
N6 C6 1.314(6) . ?
N7 C7 1.305(6) . ?
N7 C15 1.403(5) . ?
N8 C20 1.312(7) . ?
N8 C22 1.388(6) . ?
N9 C14 1.365(6) . ?
N9 C21 1.390(6) . ?
N9 B2 1.535(7) . ?
N10 C13 1.325(6) . ?
N10 C19 1.408(6) . ?
N11 C7 1.348(6) . ?
N11 C9 1.395(6) . ?
N11 B2 1.538(7) . ?
N12 C20 1.353(6) . ?
N12 C23 1.378(7) . ?
N12 B3 1.553(8) . ?
N13 C16 1.337(6) . ?
N13 C29 1.400(6) . ?
N13 B2 1.562(7) . ?
N14 C16 1.324(6) . ?
N14 C33 1.395(7) . ?
N15 C14 1.320(6) . ?
N15 C47 1.385(6) . ?
N16 C30 1.397(6) . ?
N16 C42 1.335(7) . ?
N16 B3 1.564(7) . ?
N17 C27 1.313(6) . ?
N17 C50 1.400(7) . ?
N18 C34 1.323(6) . ?
N18 C45 1.401(7) . ?
N19 C42 1.323(7) . ?
N19 C44 1.398(6) . ?
N20 C32 1.311(7) . ?
N20 C48 1.388(7) . ?
N21 C34 1.364(6) . ?
N21 C40 1.388(7) . ?
N21 B5 1.540(7) . ?
N22 C10 1.394(6) . ?
N22 C13 1.331(7) . ?
N22 B4 1.541(8) . ?
N23 C36 1.322(6) . ?
N23 C93 1.384(6) . ?
N24 C27 1.359(6) . ?
N24 C49 1.382(7) . ?
N24 B6 1.536(7) . ?
N25 C59 1.339(8) . ?
N25 C70 1.399(7) . ?
N25 B5 1.532(9) . ?
N26 C31 1.417(6) . ?
N26 C56 1.340(8) . ?
N26 B6 1.537(8) . ?
N27 C51 1.391(6) . ?
N27 C55 1.351(7) . ?
N27 B5 1.560(7) . ?
N28 C28 1.382(7) . ?
N28 C75 1.351(6) . ?
N28 B3 1.543(6) . ?
N29 C38 1.317(7) . ?
N29 C113 1.403(8) . ?
N30 C55 1.316(6) . ?
N30 C68 1.397(7) . ?
N31 C32 1.356(6) . ?
N31 C66 1.377(7) . ?
N31 B4 1.553(8) . ?
N32 C54 1.400(7) . ?
N32 C56 1.332(7) . ?
N33 C36 1.342(6) . ?
N33 C96 1.397(6) . ?
N33 B6 1.556(6) . ?
N34 C75 1.327(6) . ?
N34 C85 1.401(7) . ?
N35 C38 1.356(6) . ?
N35 C119 1.379(8) . ?
N35 B4 1.534(8) . ?
N36 C59 1.329(7) . ?
N36 C81 1.406(7) . ?
N38 C150 1.738(19) . ?
N38 C157 1.46(2) . ?
N38 C158 1.573(19) . ?
N39 C160 1.276(12) . ?
N39 C161 1.384(12) . ?
N39 C162 1.475(12) . ?
N40 C159 1.348(13) . ?
N40 C162 1.572(14) . ?
C1 C3 1.400(6) . ?
C1 C5 1.388(6) . ?
C2 C18 1.403(6) . ?
C2 C57 1.383(7) . ?
C3 C24 1.366(7) . ?
C5 C17 1.400(6) . ?
C8 C17 1.385(6) . ?
C8 C24 1.386(7) . ?
C9 C15 1.395(7) . ?
C9 C52 1.411(6) . ?
C10 C19 1.388(7) . ?
C10 C43 1.385(7) . ?
C11 C25 1.405(6) . ?
C11 C35 1.387(7) . ?
C15 C26 1.395(7) . ?
C18 C58 1.393(7) . ?
C19 C41 1.395(6) . ?
C21 C47 1.411(7) . ?
C21 C87 1.382(7) . ?
C22 C23 1.413(7) . ?
C22 C46 1.375(8) . ?
C23 C88 1.394(7) . ?
C25 C39 1.404(6) . ?
C26 C72 1.391(7) . ?
C28 C85 1.404(7) . ?
C28 C97 1.396(7) . ?
C29 C33 1.396(7) . ?
C29 C67 1.378(8) . ?
C30 C44 1.395(8) . ?
C30 C103 1.377(8) . ?
C31 C54 1.394(9) . ?
C31 C79 1.391(8) . ?
C33 C78 1.408(8) . ?
C35 C63 1.387(7) . ?
C37 C45 1.384(8) . ?
C37 C64 1.394(7) . ?
C39 C83 1.373(8) . ?
C40 C45 1.391(7) . ?
C40 C92 1.399(8) . ?
C41 C73 1.374(8) . ?
C43 C69 1.395(7) . ?
C44 C62 1.405(7) . ?
C46 C76 1.384(8) . ?
C47 C84 1.381(7) . ?
C48 C66 1.399(9) . ?
C48 C108 1.380(9) . ?
C49 C50 1.403(7) . ?
C49 C116 1.390(9) . ?
C50 C91 1.382(8) . ?
C51 C68 1.407(7) . ?
C51 C80 1.382(7) . ?
C52 C82 1.374(8) . ?
C53 C65 1.512(8) . ?
C54 C60 1.405(7) . ?
C57 C99 1.384(8) . ?
C58 C100 1.370(8) . ?
C60 C71 1.387(9) . ?
C61 C65 1.391(8) . ?
C61 C94 1.392(8) . ?
C62 C77 1.379(8) . ?
C63 C83 1.397(8) . ?
C64 C89 1.397(8) . ?
C65 C101 1.366(8) . ?
C66 C127 1.393(8) . ?
C67 C109 1.381(8) . ?
C68 C74 1.389(7) . ?
C69 C73 1.384(9) . ?
C70 C81 1.376(10) . ?
C70 C126 1.400(9) . ?
C71 C86 1.387(9) . ?
C72 C82 1.390(8) . ?
C74 C95 1.368(8) . ?
C76 C106 1.408(9) . ?
C77 C107 1.397(9) . ?
C78 C104 1.372(9) . ?
C79 C86 1.383(8) . ?
C80 C90 1.375(7) . ?
C81 C129 1.403(8) . ?
C84 C121 1.374(9) . ?
C85 C114 1.379(8) . ?
C87 C112 1.384(8) . ?
C88 C106 1.363(9) . ?
C89 C92 1.357(9) . ?
C90 C95 1.407(8) . ?
C91 C130 1.380(9) . ?
C93 C96 1.397(7) . ?
C93 C139 1.397(7) . ?
C94 C123 1.509(10) . ?
C94 C125 1.381(10) . ?
C96 C138 1.381(8) . ?
C97 C120 1.364(8) . ?
C98 C110 1.520(11) . ?
C98 C111 1.405(8) . ?
C98 C117 1.366(10) . ?
C99 C100 1.398(8) . ?
C101 C115 1.413(9) . ?
C102 C105 1.527(9) . ?
C103 C107 1.384(7) . ?
C104 C109 1.390(8) . ?
C105 C111 1.376(9) . ?
C105 C122 1.392(9) . ?
C108 C143 1.381(10) . ?
C110 C137 1.535(9) . ?
C110 C141 1.524(9) . ?
C110 C145 1.546(11) . ?
C112 C121 1.397(10) . ?
C113 C119 1.404(8) . ?
C113 C144 1.375(9) . ?
C114 C124 1.386(8) . ?
C115 C125 1.369(10) . ?
C115 C134 1.488(11) . ?
C116 C133 1.370(10) . ?
C117 C118 1.391(11) . ?
C118 C122 1.406(10) . ?
C118 C140 1.469(11) . ?
C119 C146 1.413(9) . ?
C120 C124 1.407(9) . ?
C123 C128 1.536(9) . ?
C123 C131 1.528(10) . ?
C123 C142 1.529(9) . ?
C126 C135 1.374(10) . ?
C127 C148 1.377(12) . ?
C129 C136 1.381(11) . ?
C130 C133 1.391(9) . ?
C132 C157 1.711(15) . ?
C135 C136 1.380(13) . ?
C138 C147 1.382(8) . ?
C139 C149 1.371(9) . ?
C143 C148 1.403(13) . ?
C144 C152 1.380(10) . ?
C146 C151 1.355(11) . ?
C147 C149 1.393(9) . ?
C151 C152 1.395(11) . ?
C159 C160 1.846(10) . ?
O15 C154 1.251(17) . ?
N37 C153 1.392(13) . ?
N37 C154 1.395(17) . ?
N37 C156 1.412(14) . ?
C154 C155 1.56(2) . ?

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
O5 Ni1 O1 178.35(13) . . ?
N5 Ni1 O1 87.73(14) . . ?
N5 Ni1 O5 93.33(14) . . ?
N5 Ni1 N8 174.13(16) . . ?
N7 Ni1 O1 84.78(14) . . ?
N7 Ni1 O5 93.96(14) . . ?
N7 Ni1 N5 89.89(14) . . ?
N7 Ni1 N8 87.78(15) . . ?
N7 Ni1 N17 171.48(16) . . ?
N8 Ni1 O1 86.70(14) . . ?
N8 Ni1 O5 92.21(14) . . ?
N17 Ni1 O1 86.96(14) . . ?
N17 Ni1 O5 94.27(15) . . ?
N17 Ni1 N5 91.85(15) . . ?
N17 Ni1 N8 89.69(15) . . ?
O4 Ni2 O7 62.27(15) . . ?
O4 Ni2 C53 31.04(16) . . ?
O7 Ni2 C53 31.25(16) . . ?
N2 Ni2 O4 96.82(15) . . ?
N2 Ni2 O7 104.71(16) . . ?
N2 Ni2 N10 103.77(16) . . ?
N2 Ni2 N23 97.29(15) . . ?
N2 Ni2 C53 101.74(17) . . ?
N10 Ni2 O4 97.81(15) . . ?
N10 Ni2 O7 146.85(14) . . ?
N10 Ni2 N23 98.67(18) . . ?
N10 Ni2 C53 125.02(17) . . ?
N23 Ni2 O4 155.05(17) . . ?
N23 Ni2 O7 94.21(17) . . ?
N23 Ni2 C53 125.18(19) . . ?
O2 Ni3 O6 178.87(15) . . ?
N6 Ni3 O2 86.74(14) . . ?
N6 Ni3 O6 94.39(15) . . ?
N6 Ni3 N15 90.30(14) . . ?
N6 Ni3 N20 89.45(15) . . ?
N15 Ni3 O2 86.71(15) . . ?
N15 Ni3 O6 93.35(16) . . ?
N15 Ni3 N20 173.01(16) . . ?
N18 Ni3 O2 86.56(15) . . ?
N18 Ni3 O6 92.31(16) . . ?
N18 Ni3 N6 173.23(16) . . ?
N18 Ni3 N15 88.32(15) . . ?
N18 Ni3 N20 91.11(16) . . ?
N20 Ni3 O2 86.30(15) . . ?
N20 Ni3 O6 93.63(16) . . ?
O8 Ni4 O10 61.09(19) . . ?
O8 Ni4 C102 30.3(2) . . ?
O10 Ni4 C102 30.8(2) . . ?
N14 Ni4 O8 145.02(19) . . ?
N14 Ni4 O10 97.75(18) . . ?
N14 Ni4 N19 97.31(17) . . ?
N14 Ni4 N30 102.18(17) . . ?
N14 Ni4 C102 124.1(2) . . ?
N19 Ni4 O8 96.93(19) . . ?
N19 Ni4 O10 156.77(16) . . ?
N19 Ni4 C102 126.9(2) . . ?
N30 Ni4 O8 107.80(16) . . ?
N30 Ni4 O10 97.77(18) . . ?
N30 Ni4 N19 96.22(18) . . ?
N30 Ni4 C102 104.48(19) . . ?
O9 Ni5 O3 178.67(19) . . ?
O9 Ni5 N29 93.69(16) . . ?
O9 Ni5 N32 91.59(18) . . ?
O9 Ni5 N34 94.87(15) . . ?
O9 Ni5 N36 92.99(18) . . ?
N29 Ni5 O3 85.61(14) . . ?
N29 Ni5 N32 89.15(18) . . ?
N29 Ni5 N36 90.92(19) . . ?
N32 Ni5 O3 87.27(16) . . ?
N34 Ni5 O3 85.81(14) . . ?
N34 Ni5 N29 171.42(16) . . ?
N34 Ni5 N32 90.22(18) . . ?
N34 Ni5 N36 89.03(18) . . ?
N36 Ni5 O3 88.16(16) . . ?
N36 Ni5 N32 175.41(16) . . ?
C53 O4 Ni2 89.0(3) . . ?
C157 O5 Ni1 147.3(8) . . ?
C160 O6 Ni3 174.9(5) . . ?
C53 O7 Ni2 87.9(3) . . ?
C102 O8 Ni4 91.1(4) . . ?
C102 O10 Ni4 87.8(4) . . ?
C1 N1 B1 126.7(3) . . ?
C6 N1 C1 104.6(4) . . ?
C6 N1 B1 128.6(4) . . ?
C4 N2 Ni2 123.7(3) . . ?
C4 N2 C18 105.4(4) . . ?
C18 N2 Ni2 130.8(3) . . ?
C2 N3 B1 126.0(4) . . ?
C4 N3 C2 105.7(4) . . ?
C4 N3 B1 128.2(4) . . ?
C11 N4 B1 126.3(4) . . ?
C12 N4 C11 105.4(3) . . ?
C12 N4 B1 128.1(4) . . ?
C12 N5 Ni1 122.5(3) . . ?
C12 N5 C25 104.0(4) . . ?
C25 N5 Ni1 131.0(3) . . ?
C5 N6 Ni3 133.2(3) . . ?
C6 N6 Ni3 122.4(3) . . ?
C6 N6 C5 104.2(4) . . ?
C7 N7 Ni1 124.4(3) . . ?
C7 N7 C15 104.4(4) . . ?
C15 N7 Ni1 131.1(3) . . ?
C20 N8 Ni1 122.8(3) . . ?
C20 N8 C22 104.0(4) . . ?
C22 N8 Ni1 133.2(4) . . ?
C14 N9 C21 104.9(4) . . ?
C14 N9 B2 126.5(4) . . ?
C21 N9 B2 128.6(4) . . ?
C13 N10 Ni2 124.3(3) . . ?
C13 N10 C19 103.5(4) . . ?
C19 N10 Ni2 131.5(3) . . ?
C7 N11 C9 104.3(4) . . ?
C7 N11 B2 129.0(4) . . ?
C9 N11 B2 126.5(4) . . ?
C20 N12 C23 104.8(4) . . ?
C20 N12 B3 127.3(5) . . ?
C23 N12 B3 127.7(4) . . ?
C16 N13 C29 105.7(4) . . ?
C16 N13 B2 130.1(4) . . ?
C29 N13 B2 123.8(4) . . ?
C16 N14 Ni4 124.2(4) . . ?
C16 N14 C33 104.3(4) . . ?
C33 N14 Ni4 131.5(3) . . ?
C14 N15 Ni3 122.6(3) . . ?
C14 N15 C47 105.0(4) . . ?
C47 N15 Ni3 132.4(3) . . ?
C30 N16 B3 123.6(4) . . ?
C42 N16 C30 105.2(4) . . ?
C42 N16 B3 131.0(4) . . ?
C27 N17 Ni1 120.3(4) . . ?
C27 N17 C50 104.9(4) . . ?
C50 N17 Ni1 134.7(3) . . ?
C34 N18 Ni3 122.6(3) . . ?
C34 N18 C45 104.1(4) . . ?
C45 N18 Ni3 132.9(3) . . ?
C42 N19 Ni4 128.1(3) . . ?
C42 N19 C44 103.8(5) . . ?
C44 N19 Ni4 127.8(3) . . ?
C32 N20 Ni3 123.9(3) . . ?
C32 N20 C48 104.2(5) . . ?
C48 N20 Ni3 131.6(4) . . ?
C34 N21 C40 104.9(4) . . ?
C34 N21 B5 126.9(5) . . ?
C40 N21 B5 128.2(4) . . ?
C10 N22 B4 125.1(5) . . ?
C13 N22 C10 105.2(4) . . ?
C13 N22 B4 129.7(4) . . ?
C36 N23 Ni2 130.2(3) . . ?
C36 N23 C93 104.3(4) . . ?
C93 N23 Ni2 124.7(3) . . ?
C27 N24 C49 104.5(4) . . ?
C27 N24 B6 128.1(5) . . ?
C49 N24 B6 127.3(4) . . ?
C59 N25 C70 104.5(5) . . ?
C59 N25 B5 127.9(4) . . ?
C70 N25 B5 127.5(5) . . ?
C31 N26 B6 126.6(5) . . ?
C56 N26 C31 104.7(5) . . ?
C56 N26 B6 128.5(4) . . ?
C51 N27 B5 124.9(4) . . ?
C55 N27 C51 105.3(4) . . ?
C55 N27 B5 129.7(4) . . ?
C28 N28 B3 125.9(4) . . ?
C75 N28 C28 105.2(4) . . ?
C75 N28 B3 128.9(4) . . ?
C38 N29 Ni5 120.7(4) . . ?
C38 N29 C113 104.9(4) . . ?
C113 N29 Ni5 134.3(4) . . ?
C55 N30 Ni4 126.0(4) . . ?
C55 N30 C68 105.0(4) . . ?
C68 N30 Ni4 128.9(3) . . ?
C32 N31 C66 105.1(5) . . ?
C32 N31 B4 127.2(5) . . ?
C66 N31 B4 127.7(4) . . ?
C54 N32 Ni5 131.1(4) . . ?
C56 N32 Ni5 122.7(4) . . ?
C56 N32 C54 103.6(5) . . ?
C36 N33 C96 105.5(4) . . ?
C36 N33 B6 129.0(4) . . ?
C96 N33 B6 125.5(4) . . ?
C75 N34 Ni5 122.5(3) . . ?
C75 N34 C85 104.8(4) . . ?
C85 N34 Ni5 132.6(3) . . ?
C38 N35 C119 104.6(5) . . ?
C38 N35 B4 129.5(5) . . ?
C119 N35 B4 125.8(4) . . ?
C59 N36 Ni5 122.8(4) . . ?
C59 N36 C81 103.0(6) . . ?
C81 N36 Ni5 132.1(4) . . ?
C157 N38 C150 109.9(14) . . ?
C157 N38 C158 121.5(16) . . ?
C158 N38 C150 128.5(15) . . ?
C160 N39 C161 104.2(8) . . ?
C160 N39 C162 126.3(9) . . ?
C161 N39 C162 129.5(9) . . ?
C159 N40 C162 133.1(9) . . ?
N1 C1 C3 130.8(4) . . ?
C5 C1 N1 107.0(3) . . ?
C5 C1 C3 122.2(4) . . ?
N3 C2 C18 107.0(4) . . ?
C57 C2 N3 131.3(4) . . ?
C57 C2 C18 121.7(5) . . ?
C24 C3 C1 116.5(4) . . ?
N2 C4 N3 114.0(4) . . ?
N6 C5 C17 130.3(4) . . ?
C1 C5 N6 109.0(4) . . ?
C1 C5 C17 120.7(4) . . ?
N6 C6 N1 115.2(4) . . ?
N7 C7 N11 115.8(4) . . ?
C17 C8 C24 122.4(4) . . ?
N11 C9 C52 131.3(5) . . ?
C15 C9 N11 107.2(4) . . ?
C15 C9 C52 121.5(5) . . ?
C19 C10 N22 106.8(4) . . ?
C43 C10 N22 130.5(5) . . ?
C43 C10 C19 122.7(4) . . ?
N4 C11 C25 106.4(4) . . ?
C35 C11 N4 130.6(4) . . ?
C35 C11 C25 123.0(4) . . ?
N5 C12 N4 114.8(4) . . ?
N10 C13 N22 115.5(4) . . ?
N15 C14 N9 114.5(4) . . ?
C9 C15 N7 108.2(4) . . ?
C9 C15 C26 121.7(4) . . ?
C26 C15 N7 130.1(5) . . ?
N14 C16 N13 114.7(5) . . ?
C8 C17 C5 116.4(4) . . ?
N2 C18 C2 107.9(4) . . ?
C58 C18 N2 130.8(4) . . ?
C58 C18 C2 121.3(5) . . ?
C10 C19 N10 108.8(4) . . ?
C10 C19 C41 120.2(5) . . ?
C41 C19 N10 131.0(5) . . ?
N8 C20 N12 115.7(5) . . ?
N9 C21 C47 106.7(4) . . ?
C87 C21 N9 131.4(5) . . ?
C87 C21 C47 121.8(5) . . ?
N8 C22 C23 109.0(5) . . ?
C46 C22 N8 130.6(5) . . ?
C46 C22 C23 120.4(5) . . ?
N12 C23 C22 106.5(4) . . ?
N12 C23 C88 132.4(5) . . ?
C88 C23 C22 121.1(6) . . ?
C3 C24 C8 121.8(4) . . ?
N5 C25 C11 109.3(4) . . ?
N5 C25 C39 131.2(4) . . ?
C39 C25 C11 119.3(4) . . ?
C72 C26 C15 116.3(5) . . ?
N17 C27 N24 115.0(5) . . ?
N28 C28 C85 107.6(4) . . ?
N28 C28 C97 131.5(5) . . ?
C97 C28 C85 120.9(5) . . ?
C33 C29 N13 106.1(4) . . ?
C67 C29 N13 130.5(4) . . ?
C67 C29 C33 123.4(5) . . ?
C44 C30 N16 106.4(4) . . ?
C103 C30 N16 130.4(5) . . ?
C103 C30 C44 123.1(5) . . ?
C54 C31 N26 106.2(5) . . ?
C79 C31 N26 130.0(6) . . ?
C79 C31 C54 123.7(5) . . ?
N20 C32 N31 114.9(5) . . ?
N14 C33 C29 109.2(4) . . ?
N14 C33 C78 132.0(5) . . ?
C29 C33 C78 118.9(5) . . ?
N18 C34 N21 114.6(5) . . ?
C63 C35 C11 116.7(5) . . ?
N23 C36 N33 114.7(4) . . ?
C45 C37 C64 117.8(5) . . ?
N29 C38 N35 114.9(5) . . ?
C83 C39 C25 117.6(5) . . ?
N21 C40 C45 107.1(5) . . ?
N21 C40 C92 131.3(5) . . ?
C45 C40 C92 121.5(6) . . ?
C73 C41 C19 117.2(5) . . ?
N19 C42 N16 115.5(4) . . ?
C10 C43 C69 116.6(5) . . ?
N19 C44 C62 130.6(5) . . ?
C30 C44 N19 109.1(4) . . ?
C30 C44 C62 120.3(5) . . ?
C37 C45 N18 130.4(4) . . ?
C37 C45 C40 120.3(5) . . ?
C40 C45 N18 109.2(5) . . ?
C22 C46 C76 118.3(6) . . ?
N15 C47 C21 108.9(4) . . ?
C84 C47 N15 130.8(5) . . ?
C84 C47 C21 120.3(5) . . ?
N20 C48 C66 109.2(5) . . ?
C108 C48 N20 130.1(6) . . ?
C108 C48 C66 120.6(6) . . ?
N24 C49 C50 107.9(5) . . ?
N24 C49 C116 131.5(5) . . ?
C116 C49 C50 120.6(6) . . ?
N17 C50 C49 107.7(5) . . ?
C91 C50 N17 130.9(5) . . ?
C91 C50 C49 121.3(5) . . ?
N27 C51 C68 106.8(4) . . ?
C80 C51 N27 131.7(5) . . ?
C80 C51 C68 121.5(5) . . ?
C82 C52 C9 116.2(5) . . ?
O4 C53 Ni2 59.9(3) . . ?
O4 C53 O7 120.7(5) . . ?
O4 C53 C65 119.8(5) . . ?
O7 C53 Ni2 60.8(3) . . ?
O7 C53 C65 119.4(5) . . ?
C65 C53 Ni2 174.5(4) . . ?
N32 C54 C60 131.0(6) . . ?
C31 C54 N32 109.7(5) . . ?
C31 C54 C60 119.3(5) . . ?
N30 C55 N27 114.7(4) . . ?
N32 C56 N26 115.7(5) . . ?
C2 C57 C99 116.9(5) . . ?
C100 C58 C18 116.1(5) . . ?
N36 C59 N25 115.8(5) . . ?
C71 C60 C54 117.1(6) . . ?
C65 C61 C94 122.7(6) . . ?
C77 C62 C44 116.5(6) . . ?
C35 C63 C83 120.8(5) . . ?
C37 C64 C89 121.2(6) . . ?
C61 C65 C53 118.9(5) . . ?
C101 C65 C53 121.4(5) . . ?
C101 C65 C61 119.7(5) . . ?
N31 C66 C48 106.6(5) . . ?
N31 C66 C127 130.9(7) . . ?
C127 C66 C48 122.5(7) . . ?
C29 C67 C109 117.4(5) . . ?
N30 C68 C51 108.3(4) . . ?
C74 C68 N30 131.0(5) . . ?
C74 C68 C51 120.8(5) . . ?
C73 C69 C43 120.7(5) . . ?
N25 C70 C126 130.3(7) . . ?
C81 C70 N25 107.2(5) . . ?
C81 C70 C126 122.4(6) . . ?
C60 C71 C86 122.3(5) . . ?
C82 C72 C26 122.0(5) . . ?
C41 C73 C69 122.6(5) . . ?
C95 C74 C68 117.4(5) . . ?
N34 C75 N28 114.5(5) . . ?
C46 C76 C106 120.9(6) . . ?
C62 C77 C107 122.2(5) . . ?
C104 C78 C33 116.9(5) . . ?
C86 C79 C31 115.8(6) . . ?
C90 C80 C51 117.2(5) . . ?
C70 C81 N36 109.6(5) . . ?
C70 C81 C129 120.9(6) . . ?
C129 C81 N36 129.6(7) . . ?
C52 C82 C72 122.4(5) . . ?
C39 C83 C63 122.6(5) . . ?
C121 C84 C47 118.0(6) . . ?
N34 C85 C28 107.8(5) . . ?
C114 C85 N34 130.7(5) . . ?
C114 C85 C28 121.5(5) . . ?
C79 C86 C71 121.8(6) . . ?
C21 C87 C112 116.8(6) . . ?
C106 C88 C23 117.8(6) . . ?
C92 C89 C64 121.2(5) . . ?
C80 C90 C95 121.3(5) . . ?
C130 C91 C50 117.1(5) . . ?
C89 C92 C40 118.0(5) . . ?
N23 C93 C96 109.6(4) . . ?
N23 C93 C139 130.1(5) . . ?
C139 C93 C96 120.3(5) . . ?
C61 C94 C123 121.4(6) . . ?
C125 C94 C61 116.8(6) . . ?
C125 C94 C123 121.8(6) . . ?
C74 C95 C90 121.7(5) . . ?
C93 C96 N33 105.9(4) . . ?
C138 C96 N33 132.1(5) . . ?
C138 C96 C93 122.1(5) . . ?
C120 C97 C28 117.2(5) . . ?
C111 C98 C110 119.9(6) . . ?
C117 C98 C110 121.8(6) . . ?
C117 C98 C111 118.3(7) . . ?
C57 C99 C100 120.8(5) . . ?
C58 C100 C99 123.1(5) . . ?
C65 C101 C115 118.1(6) . . ?
O8 C102 Ni4 58.6(3) . . ?
O8 C102 O10 120.0(6) . . ?
O8 C102 C105 121.0(6) . . ?
O10 C102 Ni4 61.4(3) . . ?
O10 C102 C105 119.0(7) . . ?
C105 C102 Ni4 177.9(5) . . ?
C30 C103 C107 116.3(6) . . ?
C78 C104 C109 123.8(6) . . ?
C111 C105 C102 121.0(6) . . ?
C111 C105 C122 121.4(6) . . ?
C122 C105 C102 117.6(7) . . ?
C88 C106 C76 121.5(6) . . ?
C103 C107 C77 121.5(6) . . ?
C48 C108 C143 118.0(8) . . ?
C67 C109 C104 119.6(6) . . ?
C98 C110 C137 112.0(7) . . ?
C98 C110 C141 110.2(6) . . ?
C98 C110 C145 110.6(6) . . ?
C137 C110 C145 107.4(6) . . ?
C141 C110 C137 108.4(6) . . ?
C141 C110 C145 108.1(7) . . ?
C105 C111 C98 120.9(6) . . ?
C87 C112 C121 121.6(6) . . ?
N29 C113 C119 107.5(6) . . ?
C144 C113 N29 131.5(5) . . ?
C144 C113 C119 121.0(6) . . ?
C85 C114 C124 117.6(5) . . ?
C101 C115 C134 119.9(7) . . ?
C125 C115 C101 121.3(7) . . ?
C125 C115 C134 118.7(7) . . ?
C133 C116 C49 117.9(6) . . ?
C98 C117 C118 121.2(6) . . ?
C117 C118 C122 121.0(6) . . ?
C117 C118 C140 119.1(8) . . ?
C122 C118 C140 119.9(9) . . ?
N35 C119 C113 108.1(5) . . ?
N35 C119 C146 131.3(6) . . ?
C113 C119 C146 120.5(7) . . ?
C97 C120 C124 122.3(6) . . ?
C84 C121 C112 121.3(6) . . ?
C105 C122 C118 117.2(7) . . ?
C94 C123 C128 107.8(5) . . ?
C94 C123 C131 110.0(5) . . ?
C94 C123 C142 113.5(7) . . ?
C131 C123 C128 109.8(7) . . ?
C131 C123 C142 107.4(6) . . ?
C142 C123 C128 108.2(5) . . ?
C114 C124 C120 120.5(6) . . ?
C115 C125 C94 121.3(6) . . ?
C135 C126 C70 116.2(8) . . ?
C148 C127 C66 115.4(8) . . ?
C136 C129 C81 115.9(8) . . ?
C91 C130 C133 121.9(7) . . ?
C116 C133 C130 121.1(6) . . ?
O11 C134 O12 122.5(10) . . ?
O11 C134 C115 120.6(8) . . ?
O12 C134 C115 116.9(8) . . ?
C126 C135 C136 121.4(7) . . ?
C135 C136 C129 123.0(7) . . ?
C96 C138 C147 116.9(5) . . ?
C149 C139 C93 117.7(5) . . ?
O13 C140 O14 120.2(10) . . ?
O13 C140 C118 124.7(12) . . ?
O14 C140 C118 115.1(9) . . ?
C108 C143 C148 120.3(8) . . ?
C113 C144 C152 117.3(6) . . ?
C151 C146 C119 117.8(6) . . ?
C138 C147 C149 121.7(6) . . ?
C127 C148 C143 123.0(7) . . ?
C139 C149 C147 121.4(5) . . ?
C146 C151 C152 120.9(7) . . ?
C144 C152 C151 122.5(8) . . ?
O5 C157 N38 122.8(14) . . ?
O5 C157 C132 131.7(12) . . ?
N38 C157 C132 105.6(12) . . ?
O6 C160 N39 143.9(8) . . ?
O6 C160 C159 111.6(6) . . ?
N39 C160 C159 104.5(7) . . ?
N1 B1 N3 109.0(4) . . ?
N1 B1 N4 108.5(4) . . ?
N3 B1 N4 108.5(4) . . ?
N9 B2 N11 111.0(4) . . ?
N9 B2 N13 109.4(4) . . ?
N11 B2 N13 108.2(4) . . ?
N12 B3 N16 109.4(4) . . ?
N28 B3 N12 111.1(4) . . ?
N28 B3 N16 108.2(5) . . ?
N22 B4 N31 108.6(4) . . ?
N35 B4 N22 108.9(5) . . ?
N35 B4 N31 110.8(4) . . ?
N21 B5 N27 108.4(4) . . ?
N25 B5 N21 109.7(4) . . ?
N25 B5 N27 109.6(5) . . ?
N24 B6 N26 109.8(4) . . ?
N24 B6 N33 108.0(4) . . ?
N26 B6 N33 109.7(5) . . ?
C153 N37 C154 121.9(13) . . ?
C153 N37 C156 115.4(13) . . ?
C154 N37 C156 122.6(13) . . ?
O15 C154 N37 117.7(19) . . ?
O15 C154 C155 124.3(18) . . ?
N37 C154 C155 118.0(14) . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.469 0.000 0.000 1394.6 291.6 ?
2 0.284 0.167 0.628 19.2 0.0 ?
3 0.716 0.833 0.372 19.2 0.0 ?

_olex2_submission_original_sample_id BIF-136
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.656
_oxdiff_exptl_absorpt_empirical_full_min 0.610
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_BIF-141
_database_code_depnum_ccdc_archive 'CCDC 2222860'
loop_
_audit_author_name
_audit_author_address
'Hai-Xia Zhang'
;FJIRSM
China
;
_audit_update_record             
;
2022-11-29 deposited with the CCDC.	2023-02-22 downloaded from the CCDC.
;
_audit_creation_date             2022-06-22
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        cjq-4
_chemical_formula_moiety         
'C142 H134 B6 N36 Ni5 O10 S4, 2(C4 H9 N O), 2(C2 H6 N), 2(Cl), 2(C H4 O), 2(H2 O)'
_chemical_formula_sum            'C156 H176 B6 Cl2 N40 Ni5 O16 S4 [+ solvent]'
_chemical_formula_weight         3424.91
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C N O B Ni S Cl'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0150 0.0070 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0070 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3290 0.5400 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0250 0.0140 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni -1.3330 3.2870 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0410 0.0250 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.2920 0.4240 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   33.8501(3)
_cell_length_b                   22.8948(2)
_cell_length_c                   22.8811(3)
_cell_angle_alpha                90
_cell_angle_beta                 108.0090(10)
_cell_angle_gamma                90
_cell_volume                     16863.9(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    30335
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      60.4130
_cell_measurement_theta_min      2.4490
_shelx_estimated_absorpt_T_max   0.590
_shelx_estimated_absorpt_T_min   0.385
_exptl_absorpt_coefficient_mu    3.929
_exptl_absorpt_correction_T_max  0.555
_exptl_absorpt_correction_T_min  0.448
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.115a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear greenish green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.349
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             7152
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0675
_diffrn_reflns_av_unetI/netI     0.0548
_diffrn_reflns_Laue_measured_fraction_full 0.969
_diffrn_reflns_Laue_measured_fraction_max 0.961
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            57896
_diffrn_reflns_point_group_measured_fraction_full 0.969
_diffrn_reflns_point_group_measured_fraction_max 0.961
_diffrn_reflns_theta_full        53.543
_diffrn_reflns_theta_max         56.906
_diffrn_reflns_theta_min         2.387
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -18.00  31.00   0.50    2.61    --   -1.09  75.00 148.00   98
  2  ω    -39.00  13.00   0.50    2.61    --   -1.09 -75.00  20.00  104
  3  ω     34.00  71.00   0.50    2.61    --   -1.09  75.00 148.00   74
  4  ω     39.00  65.00   0.50   10.00    --   72.90 -75.00  20.00   52
  5  ω   -136.00 -52.00   0.50   10.00    --  -75.09 -75.00  20.00  168
  6  ω    -98.00  -5.00   0.50   10.00    --  -75.09  75.00 148.00  186
  7  ω    -29.00  -4.00   0.50    2.61    --   -1.09 -57.00-120.00   50
  8  ω     57.00 146.00   0.50   10.00    --   72.90  57.00 120.00  178
  9  ω     74.00  99.00   0.50   10.00    --   72.90  75.00 148.00   50
 10  ω     32.00 112.00   0.50   10.00    --   72.90-125.00-120.00  160
 11  ω     98.00 124.00   0.50   10.00    --   72.90 125.00-180.00   52
 12  ω      3.00  70.00   0.50   10.00    --   72.90 -38.00   0.00  134
 13  ω    -70.00  -6.00   0.50   10.00    --  -75.09  38.00 -90.00  128
 14  ω   -146.00-108.00   0.50   10.00    --  -75.09 -99.00  90.00   76
 15  ω   -144.00 -90.00   0.50   10.00    --  -75.09 -99.00 -60.00  108
 16  ω   -147.00 -94.00   0.50   10.00    --  -75.09 -99.00 150.00  106
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0401858000
_diffrn_orient_matrix_UB_12      -0.0045297000
_diffrn_orient_matrix_UB_13      0.0039667000
_diffrn_orient_matrix_UB_21      -0.0083975000
_diffrn_orient_matrix_UB_22      -0.0479820000
_diffrn_orient_matrix_UB_23      -0.0351618000
_diffrn_orient_matrix_UB_31      -0.0066675000
_diffrn_orient_matrix_UB_32      0.0331694000
_diffrn_orient_matrix_UB_33      -0.0503462000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.3405
_diffrn_source                   'micro-focus metaljet'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                12498
_reflns_number_total             16591
_reflns_odcompleteness_completeness 96.86
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     56.82
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.115a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.115a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.115a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.520
_refine_diff_density_min         -1.514
_refine_diff_density_rms         0.130
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     991
_refine_ls_number_reflns         16591
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.1258
_refine_ls_R_factor_gt           0.0963
_refine_ls_restrained_S_all      1.030
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1097P)²+242.6560P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2338
_refine_ls_wR_factor_ref         0.2563
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups, All O(H,H) groups
2. Restrained distances
 H79C-H4A
 1.2 with sigma of 0.02
 C75-H1
 1.8 with sigma of 0.02
 C75-C1
 1.4 with sigma of 0.02
3. Rigid bond restraints
 C1, C75
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
: within 1.7A with sigma of 0.01 and sigma for terminal atoms of 0.02
C1 \\sim C75: within 1.7A with sigma of 0.04 and sigma for terminal atoms of
0.08
: with sigma of 0.1 and sigma for terminal atoms of 0.2
5. Others
 Sof(O9)=1-FVAR(1)
 Sof(O6)=FVAR(1)
 Sof(S3)=1-FVAR(2)
 Sof(S1)=FVAR(2)
 Fixed Sof: H2AA(0.37402) H2AB(0.37402) H2BC(0.62598) H2BD(0.62598)
 C3(0.37402) H3C(0.37402) H3D(0.37402) H1A(0.5) H1B(0.5) H4A(0.5) H4B(0.5)
 C77(0.62598) H77A(0.62598) H77B(0.62598)
6.a Free rotating group:
 O8(H8A,H8B)
6.b Rotating group:
 O1(H1A,H1B), O2(H2A,H2B), O3(H3A,H3B), O4(H4A,H4B)
6.c :
 S1(S2,C1,C2,C3)
6.d Ternary CH refined with riding coordinates:
 C1(H1), B1(H1C), B2(H2), B3(H3)
6.e Secondary CH2 refined with riding coordinates:
 C2(H2AA,H2AB), C2(H2BC,H2BD), C3(H3C,H3D), C66(H66A,H66B), C68(H68A,H68B),
 C72(H72A,H72B), C75(H75A,H75B), C77(H77A,H77B), C73(H73A,H73B)
6.f Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C12(H12), C13(H13), C15(H15), C16(H16), C17(H17), C18(H18),
 C20(H20), C22(H22), C23(H23), C26(H26), C28(H28), C32(H32), C33(H33), C34(H34),
  C35(H35), C37(H37), C39(H39), C41(H41), C42(H42), C43(H43), C44(H44),
 C45(H45), C46(H46), C47(H47), C48(H48), C49(H49), C50(H50), C51(H51), C52(H52),
  C53(H53), C54(H54), C55(H55), C56(H56), C57(H57), C58(H58), C59(H59),
 C60(H60), C61(H61), C63(H63), C64(H64), C65(H65), C67(H67), C69(H69), C74(H74)
6.g Tetrahedral OH refined with riding coordinates:
 O10(H10)
6.h Idealised Me refined as rotating group:
 C70(H70A,H70B,H70C), C71(H71A,H71B,H71C), C76(H76A,H76B,H76C), C78(H78A,H78B,
 H78C), C79(H79A,H79B,H79C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.41010(2) 0.34274(3) 0.79233(3) 0.01728(18) Uani 1 1 d . . . . .
Ni2 Ni 0.500000 0.07710(5) 0.750000 0.0215(3) Uani 1 2 d S T P . .
Ni3 Ni 0.37980(2) 0.25509(4) 0.42543(4) 0.0247(2) Uani 1 1 d . . . . .
S1 S 0.26992(17) 0.3773(3) 0.0161(2) 0.083(2) Uiso 0.552(12) 1 d . . . A 1
S2 S 0.26230(17) 0.3674(3) -0.0729(2) 0.174(2) Uani 1 1 d G . . . .
C1 C 0.3241(4) 0.3417(7) 0.0625(5) 0.254(10) Uiso 1 1 d DG U . . .
H1 H 0.325742 0.385184 0.059863 0.305 Uiso 1 1 calc DR . . A 2
C2 C 0.3499(5) 0.3099(11) 0.0021(5) 0.32(2) Uiso 1 1 d G . . . .
H2AA H 0.377115 0.328870 0.007594 0.389 Uiso 0.374 1 calc R . . A 1
H2AB H 0.354434 0.267358 0.008245 0.389 Uiso 0.374 1 calc R . . A 1
H2BC H 0.380613 0.311901 0.014520 0.389 Uiso 0.626 1 calc R . . A 3
H2BD H 0.338917 0.271896 -0.016465 0.389 Uiso 0.626 1 calc R . . A 3
C3 C 0.3117(4) 0.3259(8) -0.0816(4) 0.128(14) Uiso 0.374 1 d G . . A 1
H3C H 0.303200 0.288801 -0.104178 0.154 Uiso 0.374 1 calc R . . A 1
H3D H 0.325847 0.350344 -0.104799 0.154 Uiso 0.374 1 calc R . . A 1
S3 S 0.2607(8) 0.3182(13) 0.0101(11) 0.274(12) Uiso 0.448(12) 1 d . . . A 2
O1 O 0.500000 0.1695(2) 0.750000 0.0271(12) Uani 1 2 d S T P . .
H1A H 0.509546 0.182781 0.720746 0.041 Uiso 0.5 1 d GR . . . .
H1B H 0.517953 0.182791 0.784027 0.041 Uiso 0.5 1 d GR . . . .
O2 O 0.45750(12) 0.29588(18) 0.77064(18) 0.0255(9) Uani 1 1 d . . . . .
H2A H 0.447540 0.280596 0.734108 0.038 Uiso 1 1 d GR . . . .
H2B H 0.464641 0.265808 0.795134 0.038 Uiso 1 1 d GR . . . .
O3 O 0.36338(12) 0.38975(19) 0.81455(19) 0.0289(9) Uani 1 1 d . . . . .
H3A H 0.360628 0.424399 0.797365 0.043 Uiso 1 1 d GR . . . .
H3B H 0.371062 0.397287 0.854149 0.043 Uiso 1 1 d GR . . . .
O4 O 0.500000 -0.0138(3) 0.750000 0.0481(18) Uani 1 2 d S T P . .
H4A H 0.525080 -0.043110 0.766426 0.072 Uiso 0.5 1 d DGR . . . .
H4B H 0.474940 -0.043110 0.733574 0.072 Uiso 0.5 1 d GR . . . .
O5 O 0.37388(16) 0.3032(2) 0.3441(2) 0.0469(13) Uani 1 1 d . . . . .
O6 O 0.32459(19) 0.2500(3) 0.3551(3) 0.036(2) Uiso 0.736(15) 1 d . . . B 1
O9 O 0.3450(6) 0.2162(9) 0.3420(9) 0.050(7) Uiso 0.264(15) 1 d . . . B 2
N1 N 0.49895(14) 0.08281(19) 0.6588(2) 0.0203(9) Uani 1 1 d . . . . .
N2 N 0.42651(13) 0.44372(19) 0.6464(2) 0.0197(9) Uani 1 1 d . . . . .
N3 N 0.41664(13) 0.40764(19) 0.7327(2) 0.0198(9) Uani 1 1 d . . . . .
N4 N 0.36446(14) 0.1962(2) 0.4812(2) 0.0248(10) Uani 1 1 d . . . . .
N5 N 0.54237(14) 0.3810(2) 0.6372(2) 0.0214(10) Uani 1 1 d . . . . .
N6 N 0.36922(13) 0.29920(19) 0.7178(2) 0.0188(9) Uani 1 1 d . . . . .
N7 N 0.50224(14) 0.1984(2) 0.4969(2) 0.0221(10) Uani 1 1 d . . . . .
N8 N 0.34506(14) 0.2233(2) 0.6545(2) 0.0239(10) Uani 1 1 d . . . . .
N9 N 0.47947(13) 0.42034(19) 0.5929(2) 0.0194(9) Uani 1 1 d . . . . .
N10 N 0.51533(14) 0.1206(2) 0.5781(2) 0.0216(10) Uani 1 1 d . . . . .
N11 N 0.44141(15) 0.2404(2) 0.4475(2) 0.0246(10) Uani 1 1 d . . . . .
N12 N 0.40377(13) 0.4010(2) 0.5395(2) 0.0209(9) Uani 1 1 d . . . . .
N13 N 0.59427(13) 0.2733(2) 0.6505(2) 0.0207(9) Uani 1 1 d . . . . .
N14 N 0.37290(14) 0.1205(2) 0.6708(2) 0.0247(10) Uani 1 1 d . . . . .
N15 N 0.56890(14) 0.1991(2) 0.5846(2) 0.0220(10) Uani 1 1 d . . . . .
N16 N 0.37830(14) 0.3258(2) 0.4768(2) 0.0250(10) Uani 1 1 d . . . . .
N17 N 0.43486(15) 0.0807(2) 0.7213(2) 0.0261(10) Uani 1 1 d . . . . .
N18 N 0.34912(14) 0.1634(2) 0.5640(2) 0.0240(10) Uani 1 1 d . . . . .
C4 C 0.42413(16) 0.4673(2) 0.7404(3) 0.0203(11) Uani 1 1 d . . . . .
C5 C 0.37334(17) 0.2434(2) 0.7059(2) 0.0208(11) Uani 1 1 d . . . . .
H5 H 0.394584 0.219415 0.731556 0.025 Uiso 1 1 calc R . . . .
C6 C 0.50660(15) 0.3982(2) 0.6445(2) 0.0176(10) Uani 1 1 d . . . . .
H6 H 0.500745 0.395195 0.682380 0.021 Uiso 1 1 calc R . . . .
C7 C 0.48617(16) 0.0770(2) 0.5553(3) 0.0203(11) Uani 1 1 d . . . . .
C8 C 0.49879(16) 0.4165(2) 0.5479(2) 0.0196(11) Uani 1 1 d . . . . .
C9 C 0.50840(19) 0.2313(3) 0.4491(3) 0.0292(13) Uani 1 1 d . . . . .
C10 C 0.47617(17) 0.0540(2) 0.6049(3) 0.0222(11) Uani 1 1 d . . . . .
C11 C 0.42992(16) 0.4907(2) 0.6866(2) 0.0206(11) Uani 1 1 d . . . . .
C12 C 0.41895(15) 0.3966(2) 0.6769(2) 0.0181(10) Uani 1 1 d . . . . .
H12 H 0.415551 0.358453 0.659660 0.022 Uiso 1 1 calc R . . . .
C13 C 0.36401(17) 0.2074(3) 0.5375(3) 0.0251(12) Uani 1 1 d . . . . .
H13 H 0.373388 0.243325 0.557744 0.030 Uiso 1 1 calc R . . . .
C14 C 0.53815(16) 0.3920(2) 0.5757(2) 0.0196(11) Uani 1 1 d . . . . .
C15 C 0.41126(17) 0.3492(2) 0.5174(3) 0.0217(11) Uani 1 1 d . . . . .
H15 H 0.437787 0.330978 0.529747 0.026 Uiso 1 1 calc R . . . .
C16 C 0.46266(18) 0.2056(2) 0.4931(3) 0.0238(12) Uani 1 1 d . . . . .
H16 H 0.450452 0.187502 0.520704 0.029 Uiso 1 1 calc R . . . .
C17 C 0.52124(17) 0.1215(2) 0.6390(2) 0.0217(11) Uani 1 1 d . . . . .
H17 H 0.539968 0.147796 0.665896 0.026 Uiso 1 1 calc R . . . .
C18 C 0.48517(17) 0.4317(3) 0.4859(3) 0.0250(12) Uani 1 1 d . . . . .
H18 H 0.458674 0.448809 0.467425 0.030 Uiso 1 1 calc R . . . .
C19 C 0.31947(17) 0.2710(3) 0.6309(3) 0.0273(13) Uani 1 1 d . . . . .
C20 C 0.41370(17) 0.1156(2) 0.6769(3) 0.0223(11) Uani 1 1 d . . . . .
H20 H 0.426251 0.135778 0.650976 0.027 Uiso 1 1 calc R . . . .
C21 C 0.33530(17) 0.3181(3) 0.6696(2) 0.0231(11) Uani 1 1 d . . . . .
C22 C 0.42644(18) 0.5036(3) 0.7906(3) 0.0269(12) Uani 1 1 d . . . . .
H22 H 0.423167 0.488465 0.827515 0.032 Uiso 1 1 calc R . . . .
C23 C 0.46784(18) 0.0567(3) 0.4956(3) 0.0281(13) Uani 1 1 d . . . . .
H23 H 0.475118 0.072500 0.461927 0.034 Uiso 1 1 calc R . . . .
C24 C 0.62697(17) 0.2374(3) 0.6476(3) 0.0279(13) Uani 1 1 d . . . . .
C25 C 0.34852(16) 0.1398(3) 0.4685(2) 0.0233(12) Uani 1 1 d . . . . .
C26 C 0.56118(17) 0.2485(2) 0.6122(2) 0.0215(11) Uani 1 1 d . . . . .
H26 H 0.534005 0.263966 0.604386 0.026 Uiso 1 1 calc R . . . .
C27 C 0.33885(16) 0.1191(3) 0.5200(3) 0.0247(12) Uani 1 1 d . . . . .
C28 C 0.43861(18) 0.0128(3) 0.4875(3) 0.0315(14) Uani 1 1 d . . . . .
H28 H 0.425353 -0.002093 0.447449 0.038 Uiso 1 1 calc R . . . .
C29 C 0.36202(17) 0.4122(3) 0.5100(3) 0.0255(12) Uani 1 1 d . . . . .
C30 C 0.4702(2) 0.2580(3) 0.4183(3) 0.0311(13) Uani 1 1 d . . . . .
C31 C 0.36667(19) 0.0849(3) 0.7164(3) 0.0321(14) Uani 1 1 d . . . . .
C32 C 0.51196(19) 0.4207(3) 0.4529(3) 0.0276(13) Uani 1 1 d . . . . .
H32 H 0.503614 0.429464 0.410220 0.033 Uiso 1 1 calc R . . . .
C33 C 0.56497(18) 0.3813(3) 0.5419(3) 0.0270(12) Uani 1 1 d . . . . .
H33 H 0.591505 0.364179 0.560145 0.032 Uiso 1 1 calc R . . . .
C34 C 0.32121(18) 0.0645(3) 0.5220(3) 0.0298(13) Uani 1 1 d . . . . .
H34 H 0.314845 0.051197 0.557361 0.036 Uiso 1 1 calc R . . . .
C35 C 0.43726(18) 0.5501(3) 0.6807(3) 0.0267(12) Uani 1 1 d . . . . .
H35 H 0.441274 0.565781 0.644459 0.032 Uiso 1 1 calc R . . . .
C36 C 0.61172(18) 0.1919(3) 0.6069(3) 0.0310(14) Uani 1 1 d . . . . .
C37 C 0.4383(2) 0.5846(3) 0.7304(3) 0.0314(14) Uani 1 1 d . . . . .
H37 H 0.442450 0.625450 0.727570 0.038 Uiso 1 1 calc R . . . .
C38 C 0.4050(2) 0.0602(3) 0.7477(3) 0.0299(13) Uani 1 1 d . . . . .
C39 C 0.4337(2) 0.5628(3) 0.7842(3) 0.0297(13) Uani 1 1 d . . . . .
H39 H 0.435555 0.588650 0.817455 0.036 Uiso 1 1 calc R . . . .
C40 C 0.34639(17) 0.3653(3) 0.4717(3) 0.0261(12) Uani 1 1 d . . . . .
C41 C 0.42831(19) -0.0102(3) 0.5381(3) 0.0332(14) Uani 1 1 d . . . . .
H41 H 0.407972 -0.040161 0.531191 0.040 Uiso 1 1 calc R . . . .
C42 C 0.44663(18) 0.0092(3) 0.5968(3) 0.0285(13) Uani 1 1 d . . . . .
H42 H 0.439668 -0.006872 0.630646 0.034 Uiso 1 1 calc R . . . .
C43 C 0.34011(18) 0.1058(3) 0.4155(3) 0.0319(14) Uani 1 1 d . . . . .
H43 H 0.346186 0.119104 0.379910 0.038 Uiso 1 1 calc R . . . .
C44 C 0.5439(2) 0.2397(3) 0.4316(3) 0.0399(16) Uani 1 1 d . . . . .
H44 H 0.569697 0.222028 0.453018 0.048 Uiso 1 1 calc R . . . .
C45 C 0.31721(18) 0.3732(3) 0.6568(3) 0.0294(13) Uani 1 1 d . . . . .
H45 H 0.327705 0.405531 0.682999 0.035 Uiso 1 1 calc R . . . .
C46 C 0.30450(19) 0.3638(3) 0.4358(3) 0.0345(14) Uani 1 1 d . . . . .
H46 H 0.293206 0.331367 0.410271 0.041 Uiso 1 1 calc R . . . .
C47 C 0.2852(2) 0.2767(3) 0.5785(3) 0.0397(16) Uani 1 1 d . . . . .
H47 H 0.274375 0.244285 0.552536 0.048 Uiso 1 1 calc R . . . .
C48 C 0.33741(18) 0.4604(3) 0.5145(3) 0.0313(14) Uani 1 1 d . . . . .
H48 H 0.348179 0.492201 0.541425 0.038 Uiso 1 1 calc R . . . .
C49 C 0.55152(19) 0.3966(3) 0.4809(3) 0.0318(14) Uani 1 1 d . . . . .
H49 H 0.569539 0.390631 0.456746 0.038 Uiso 1 1 calc R . . . .
C50 C 0.3135(2) 0.0308(3) 0.4699(3) 0.0395(16) Uani 1 1 d . . . . .
H50 H 0.301971 -0.007054 0.469296 0.047 Uiso 1 1 calc R . . . .
C51 C 0.3224(2) 0.0515(3) 0.4176(3) 0.0424(17) Uani 1 1 d . . . . .
H51 H 0.316052 0.027281 0.382122 0.051 Uiso 1 1 calc R . . . .
C52 C 0.2835(2) 0.3791(3) 0.6046(3) 0.0386(16) Uani 1 1 d . . . . .
H52 H 0.270756 0.416275 0.594447 0.046 Uiso 1 1 calc R . . . .
C53 C 0.4662(2) 0.2933(3) 0.3675(3) 0.0423(17) Uani 1 1 d . . . . .
H53 H 0.440417 0.310993 0.345998 0.051 Uiso 1 1 calc R . . . .
C54 C 0.2676(2) 0.3312(4) 0.5661(3) 0.0459(19) Uani 1 1 d . . . . .
H54 H 0.244212 0.336648 0.530714 0.055 Uiso 1 1 calc R . . . .
C55 C 0.28040(19) 0.4114(3) 0.4393(4) 0.0430(18) Uani 1 1 d . . . . .
H55 H 0.252007 0.411858 0.414964 0.052 Uiso 1 1 calc R . . . .
C56 C 0.2964(2) 0.4587(3) 0.4772(3) 0.0428(17) Uani 1 1 d . . . . .
H56 H 0.278790 0.490842 0.477602 0.051 Uiso 1 1 calc R . . . .
C57 C 0.6700(2) 0.2420(3) 0.6781(3) 0.0425(17) Uani 1 1 d . . . . .
H57 H 0.681122 0.272753 0.706330 0.051 Uiso 1 1 calc R . . . .
C58 C 0.4098(2) 0.0210(4) 0.7956(3) 0.048(2) Uani 1 1 d . . . . .
H58 H 0.435882 0.003966 0.816797 0.057 Uiso 1 1 calc R . . . .
C59 C 0.3314(2) 0.0728(4) 0.7323(3) 0.057(2) Uani 1 1 d . . . . .
H59 H 0.305342 0.090027 0.711273 0.068 Uiso 1 1 calc R . . . .
C60 C 0.5013(3) 0.3017(4) 0.3495(4) 0.056(2) Uani 1 1 d . . . . .
H60 H 0.499541 0.325858 0.315024 0.067 Uiso 1 1 calc R . . . .
C61 C 0.5393(2) 0.2754(4) 0.3810(4) 0.053(2) Uani 1 1 d . . . . .
H61 H 0.562619 0.282185 0.367231 0.064 Uiso 1 1 calc R . . . .
C62 C 0.3410(3) 0.2798(4) 0.3208(4) 0.053(2) Uiso 1 1 d . . . B 1
C63 C 0.6371(2) 0.1496(4) 0.5940(4) 0.055(2) Uani 1 1 d . . . . .
H63 H 0.626206 0.118421 0.566332 0.066 Uiso 1 1 calc R . . . .
C64 C 0.3361(2) 0.0345(5) 0.7801(4) 0.075(3) Uani 1 1 d . . . . .
H64 H 0.312647 0.025310 0.792909 0.090 Uiso 1 1 calc R . . . .
C65 C 0.3745(3) 0.0085(5) 0.8105(4) 0.075(3) Uani 1 1 d . . . . .
H65 H 0.376042 -0.018712 0.842431 0.090 Uiso 1 1 calc R . . . .
C66 C 0.3387(3) 0.3137(5) 0.2150(4) 0.074(3) Uani 1 1 d . . . . .
H66A H 0.360917 0.284939 0.216737 0.089 Uiso 1 1 calc R . . . .
H66B H 0.352117 0.351547 0.229956 0.089 Uiso 1 1 calc R . . . .
C67 C 0.6948(2) 0.2000(5) 0.6651(5) 0.077(3) Uani 1 1 d . . . . .
H67 H 0.723894 0.201572 0.685160 0.092 Uiso 1 1 calc R . . . .
C68 C 0.3151(3) 0.2942(5) 0.2554(4) 0.072(3) Uani 1 1 d . . . . .
H68A H 0.298886 0.259139 0.237072 0.086 Uiso 1 1 calc R . . B .
H68B H 0.295038 0.325245 0.256882 0.086 Uiso 1 1 calc R . . B .
C69 C 0.6791(3) 0.1554(5) 0.6238(5) 0.080(4) Uani 1 1 d . . . . .
H69 H 0.697791 0.127964 0.615611 0.096 Uiso 1 1 calc R . . . .
C72 C 0.3119(4) 0.3204(7) 0.1497(5) 0.101(4) Uani 1 1 d . . . . .
H72A H 0.295116 0.284777 0.134982 0.121 Uiso 1 1 calc R . . . .
H72B H 0.293046 0.354331 0.144909 0.121 Uiso 1 1 calc R . . . .
C75 C 0.3405(8) 0.3289(10) 0.1185(9) 0.208(9) Uiso 1 1 d D U . . .
H75A H 0.359588 0.360791 0.138815 0.250 Uiso 1 1 calc R . . . .
H75B H 0.357188 0.292951 0.121453 0.250 Uiso 1 1 calc R . . . .
C77 C 0.3227(10) 0.3740(15) -0.0371(16) 0.166(12) Uiso 0.626 1 d . . . A 3
H77A H 0.334399 0.384416 -0.070317 0.199 Uiso 0.626 1 calc R . . A 3
H77B H 0.328649 0.406858 -0.007464 0.199 Uiso 0.626 1 calc R . . A 3
B1 B 0.43484(18) 0.4434(3) 0.5840(3) 0.0203(12) Uani 1 1 d . . . . .
H1C H 0.431691 0.483664 0.566277 0.024 Uiso 1 1 calc R . . . .
B2 B 0.3409(2) 0.1611(3) 0.6268(3) 0.0235(13) Uani 1 1 d . . . . .
H2 H 0.312252 0.145996 0.621025 0.028 Uiso 1 1 calc R . . . .
B3 B 0.5363(2) 0.1593(3) 0.5412(3) 0.0229(13) Uani 1 1 d . . . . .
H3 H 0.549777 0.134232 0.516980 0.027 Uiso 1 1 calc R . . . .
O7 O 0.2200(2) 0.1224(3) 0.2064(4) 0.093(3) Uani 1 1 d . . . . .
N19 N 0.1818(3) 0.0040(4) 0.2135(6) 0.090(3) Uani 1 1 d . . . . .
C70 C 0.1875(4) -0.0245(5) 0.2730(7) 0.122(6) Uani 1 1 d . . . . .
H70A H 0.160261 -0.033164 0.277712 0.184 Uiso 1 1 calc GR . . . .
H70B H 0.202951 0.001507 0.306233 0.184 Uiso 1 1 calc GR . . . .
H70C H 0.203013 -0.060987 0.274930 0.184 Uiso 1 1 calc GR . . . .
C71 C 0.1621(4) -0.0386(5) 0.1651(7) 0.095(4) Uani 1 1 d . . . . .
H71A H 0.180833 -0.071943 0.167959 0.142 Uiso 1 1 calc GR . . . .
H71B H 0.156441 -0.020133 0.124763 0.142 Uiso 1 1 calc GR . . . .
H71C H 0.136032 -0.052259 0.170510 0.142 Uiso 1 1 calc GR . . . .
C73 C 0.2207(4) 0.0226(7) 0.2016(13) 0.182(11) Uani 1 1 d . . . . .
H73A H 0.240692 -0.009687 0.216681 0.219 Uiso 1 1 calc R . . . .
H73B H 0.214162 0.022968 0.156319 0.219 Uiso 1 1 calc R . . . .
C74 C 0.2401(5) 0.0675(7) 0.2198(12) 0.172(10) Uani 1 1 d . . . . .
H74 H 0.268650 0.065610 0.242966 0.207 Uiso 1 1 calc R . . . .
N20 N 0.3660(11) -0.1136(16) 0.6700(16) 0.313(15) Uiso 1 1 d . . . . .
C76 C 0.3454(7) -0.0577(10) 0.6353(10) 0.173(8) Uiso 1 1 d . . . . .
H76A H 0.318727 -0.068039 0.605139 0.260 Uiso 1 1 calc GR . . . .
H76B H 0.363641 -0.040379 0.614156 0.260 Uiso 1 1 calc GR . . . .
H76C H 0.340676 -0.029559 0.664733 0.260 Uiso 1 1 calc GR . . . .
C78 C 0.3725(8) -0.1452(12) 0.6064(12) 0.212(11) Uiso 1 1 d . . . . .
H78A H 0.348405 -0.136467 0.570654 0.318 Uiso 1 1 calc GR . . . .
H78B H 0.375042 -0.187619 0.612293 0.318 Uiso 1 1 calc GR . . . .
H78C H 0.397693 -0.129861 0.599495 0.318 Uiso 1 1 calc GR . . . .
Cl1 Cl 0.54163(4) 0.25339(5) 0.85918(6) 0.0215(3) Uani 1 1 d . . . . .
O10 O 0.5305(12) -0.1227(17) 0.6852(17) 0.414(18) Uiso 1 1 d . . . . .
H10 H 0.528663 -0.159253 0.683806 0.620 Uiso 1 1 calc R . . . .
C79 C 0.5634(6) -0.1006(9) 0.7592(9) 0.159(7) Uiso 1 1 d . . . . .
H79A H 0.582397 -0.070088 0.754316 0.238 Uiso 1 1 calc GR . . . .
H79B H 0.579428 -0.134306 0.780261 0.238 Uiso 1 1 calc GR . . . .
H79C H 0.546339 -0.085459 0.783448 0.238 Uiso 1 1 calc DGR . . . .
O8 O 0.2565(2) 0.1925(6) 0.2992(3) 0.117(4) Uani 1 1 d . . . . .
H8A H 0.282432 0.203378 0.310965 0.176 Uiso 1 1 d G . . . .
H8B H 0.249934 0.190604 0.332982 0.176 Uiso 1 1 d G . . . .


_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 2.113(4) . ?
Ni1 O3 2.101(4) . ?
Ni1 N3 2.075(5) . ?
Ni1 N5 2.086(4) 2_656 ?
Ni1 N6 2.088(4) . ?
Ni1 N13 2.093(5) 2_656 ?
Ni2 O1 2.116(6) . ?
Ni2 O4 2.082(6) . ?
Ni2 N1 2.080(4) . ?
Ni2 N1 2.080(4) 2_656 ?
Ni2 N17 2.099(5) 2_656 ?
Ni2 N17 2.099(5) . ?
Ni3 O5 2.118(5) . ?
Ni3 O6 2.058(6) . ?
Ni3 O9 2.11(2) . ?
Ni3 N4 2.032(5) . ?
Ni3 N11 2.016(5) . ?
Ni3 N16 2.010(5) . ?
Ni3 C62 2.415(8) . ?
S1 S2 1.985(7) . ?
S1 C1 1.987(7) . ?
S2 C3 1.988(7) . ?
S2 S3 2.22(3) . ?
S2 C77 1.96(3) . ?
C1 C2 1.988(7) . ?
C1 S3 2.18(3) . ?
C1 C75 1.263(15) . ?
C2 C3 1.985(7) . ?
C2 C77 1.82(4) . ?
O5 C62 1.201(9) . ?
O6 C62 1.290(10) . ?
N1 C10 1.402(7) . ?
N1 C17 1.330(7) . ?
N2 C11 1.396(7) . ?
N2 C12 1.351(7) . ?
N2 B1 1.540(8) . ?
N3 C4 1.391(7) . ?
N3 C12 1.328(7) . ?
N4 C13 1.317(7) . ?
N4 C25 1.393(7) . ?
N5 C6 1.332(7) . ?
N5 C14 1.392(7) . ?
N6 C5 1.322(7) . ?
N6 C21 1.393(7) . ?
N7 C9 1.395(7) . ?
N7 C16 1.326(7) . ?
N7 B3 1.562(8) . ?
N8 C5 1.347(7) . ?
N8 C19 1.396(8) . ?
N8 B2 1.546(8) . ?
N9 C6 1.350(7) . ?
N9 C8 1.383(7) . ?
N9 B1 1.553(7) . ?
N10 C7 1.388(7) . ?
N10 C17 1.344(7) . ?
N10 B3 1.541(8) . ?
N11 C16 1.333(7) . ?
N11 C30 1.402(8) . ?
N12 C15 1.345(7) . ?
N12 C29 1.388(7) . ?
N12 B1 1.556(7) . ?
N13 C24 1.397(7) . ?
N13 C26 1.319(7) . ?
N14 C20 1.349(7) . ?
N14 C31 1.391(8) . ?
N14 B2 1.542(8) . ?
N15 C26 1.358(7) . ?
N15 C36 1.390(7) . ?
N15 B3 1.535(8) . ?
N16 C15 1.324(7) . ?
N16 C40 1.386(7) . ?
N17 C20 1.316(7) . ?
N17 C38 1.407(8) . ?
N18 C13 1.350(8) . ?
N18 C27 1.396(7) . ?
N18 B2 1.546(8) . ?
C4 C11 1.409(8) . ?
C4 C22 1.401(8) . ?
C7 C10 1.382(8) . ?
C7 C23 1.394(8) . ?
C8 C14 1.404(7) . ?
C8 C18 1.394(8) . ?
C9 C30 1.406(9) . ?
C9 C44 1.392(9) . ?
C10 C42 1.404(8) . ?
C11 C35 1.398(8) . ?
C14 C33 1.384(8) . ?
C18 C32 1.371(8) . ?
C19 C21 1.393(8) . ?
C19 C47 1.393(8) . ?
C21 C45 1.393(8) . ?
C22 C39 1.394(8) . ?
C23 C28 1.383(9) . ?
C24 C36 1.386(9) . ?
C24 C57 1.410(9) . ?
C25 C27 1.399(8) . ?
C25 C43 1.395(8) . ?
C27 C34 1.393(8) . ?
C28 C41 1.410(9) . ?
C29 C40 1.385(8) . ?
C29 C48 1.406(8) . ?
C30 C53 1.386(9) . ?
C31 C38 1.394(9) . ?
C31 C59 1.379(10) . ?
C32 C49 1.406(8) . ?
C33 C49 1.374(8) . ?
C34 C50 1.374(9) . ?
C35 C37 1.376(9) . ?
C36 C63 1.385(9) . ?
C37 C39 1.382(9) . ?
C38 C58 1.388(9) . ?
C40 C46 1.402(8) . ?
C41 C42 1.368(9) . ?
C43 C51 1.388(10) . ?
C44 C61 1.385(10) . ?
C45 C52 1.380(8) . ?
C46 C55 1.377(9) . ?
C47 C54 1.374(10) . ?
C48 C56 1.386(9) . ?
C50 C51 1.404(10) . ?
C52 C54 1.404(10) . ?
C53 C60 1.386(10) . ?
C55 C56 1.389(10) . ?
C57 C67 1.371(10) . ?
C58 C65 1.371(11) . ?
C59 C64 1.373(11) . ?
C60 C61 1.401(11) . ?
C62 C68 1.518(12) . ?
C63 C69 1.381(11) . ?
C64 C65 1.403(13) . ?
C66 C68 1.467(13) . ?
C66 C72 1.497(13) . ?
C67 C69 1.380(12) . ?
C72 C75 1.38(3) . ?
O7 C74 1.415(15) . ?
N19 C70 1.469(18) . ?
N19 C71 1.471(15) . ?
N19 C73 1.485(17) . ?
C73 C74 1.22(2) . ?
N20 C76 1.55(4) . ?
N20 C78 1.70(4) . ?
O10 C79 1.79(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
O3 Ni1 O2 179.47(17) . . ?
N3 Ni1 O2 88.05(17) . . ?
N3 Ni1 O3 91.93(17) . . ?
N3 Ni1 N5 89.67(18) . 2_656 ?
N3 Ni1 N6 89.03(17) . . ?
N3 Ni1 N13 175.96(18) . 2_656 ?
N5 Ni1 O2 86.24(17) 2_656 . ?
N5 Ni1 O3 93.23(17) 2_656 . ?
N5 Ni1 N6 171.88(18) 2_656 . ?
N5 Ni1 N13 91.27(18) 2_656 2_656 ?
N6 Ni1 O2 85.71(16) . . ?
N6 Ni1 O3 94.82(16) . . ?
N6 Ni1 N13 89.49(17) . 2_656 ?
N13 Ni1 O2 88.09(17) 2_656 . ?
N13 Ni1 O3 91.94(18) 2_656 . ?
O4 Ni2 O1 180.0 . . ?
O4 Ni2 N17 92.27(13) . 2_656 ?
O4 Ni2 N17 92.27(13) . . ?
N1 Ni2 O1 86.40(12) . . ?
N1 Ni2 O1 86.40(12) 2_656 . ?
N1 Ni2 O4 93.60(12) 2_656 . ?
N1 Ni2 O4 93.60(12) . . ?
N1 Ni2 N1 172.8(3) 2_656 . ?
N1 Ni2 N17 89.63(18) 2_656 2_656 ?
N1 Ni2 N17 90.08(18) 2_656 . ?
N1 Ni2 N17 89.63(18) . . ?
N1 Ni2 N17 90.08(18) . 2_656 ?
N17 Ni2 O1 87.73(13) . . ?
N17 Ni2 O1 87.73(13) 2_656 . ?
N17 Ni2 N17 175.5(3) . 2_656 ?
O5 Ni3 C62 29.8(2) . . ?
O6 Ni3 O5 61.7(2) . . ?
O6 Ni3 C62 32.3(3) . . ?
O9 Ni3 O5 63.2(6) . . ?
N4 Ni3 O5 157.56(19) . . ?
N4 Ni3 O6 96.1(2) . . ?
N4 Ni3 O9 96.3(6) . . ?
N4 Ni3 C62 127.8(2) . . ?
N11 Ni3 O5 96.7(2) . . ?
N11 Ni3 O6 143.7(2) . . ?
N11 Ni3 O9 113.7(6) . . ?
N11 Ni3 N4 100.20(19) . . ?
N11 Ni3 C62 119.4(2) . . ?
N16 Ni3 O5 94.7(2) . . ?
N16 Ni3 O6 108.8(2) . . ?
N16 Ni3 O9 139.7(6) . . ?
N16 Ni3 N4 96.3(2) . . ?
N16 Ni3 N11 101.44(19) . . ?
N16 Ni3 C62 106.7(2) . . ?
S2 S1 C1 107.9 . . ?
S1 S2 C3 108.1 . . ?
S1 C1 C2 108.1 . . ?
C2 C1 S3 95.6(7) . . ?
C75 C1 S1 132.9(15) . . ?
C75 C1 C2 118.1(14) . . ?
C75 C1 S3 123.4(17) . . ?
C3 C2 C1 108.0 . . ?
C77 C2 C1 77.4(11) . . ?
C2 C3 S2 108.0 . . ?
C1 S3 S2 93.7(11) . . ?
C62 O5 Ni3 88.9(5) . . ?
C62 O6 Ni3 89.3(5) . . ?
C10 N1 Ni2 133.5(4) . . ?
C17 N1 Ni2 123.2(4) . . ?
C17 N1 C10 103.2(4) . . ?
C11 N2 B1 127.8(5) . . ?
C12 N2 C11 105.4(4) . . ?
C12 N2 B1 126.3(5) . . ?
C4 N3 Ni1 132.3(4) . . ?
C12 N3 Ni1 123.1(4) . . ?
C12 N3 C4 104.2(4) . . ?
C13 N4 Ni3 124.6(4) . . ?
C13 N4 C25 105.2(5) . . ?
C25 N4 Ni3 129.9(4) . . ?
C6 N5 Ni1 122.8(4) . 2_656 ?
C6 N5 C14 105.1(4) . . ?
C14 N5 Ni1 132.1(4) . 2_656 ?
C5 N6 Ni1 122.9(4) . . ?
C5 N6 C21 104.5(4) . . ?
C21 N6 Ni1 132.4(4) . . ?
C9 N7 B3 124.0(5) . . ?
C16 N7 C9 105.9(5) . . ?
C16 N7 B3 130.0(5) . . ?
C5 N8 C19 105.0(5) . . ?
C5 N8 B2 128.5(5) . . ?
C19 N8 B2 126.5(5) . . ?
C6 N9 C8 106.0(4) . . ?
C6 N9 B1 127.9(5) . . ?
C8 N9 B1 126.0(4) . . ?
C7 N10 B3 127.1(5) . . ?
C17 N10 C7 105.1(5) . . ?
C17 N10 B3 127.8(5) . . ?
C16 N11 Ni3 124.2(4) . . ?
C16 N11 C30 105.0(5) . . ?
C30 N11 Ni3 130.6(4) . . ?
C15 N12 C29 105.2(4) . . ?
C15 N12 B1 128.9(4) . . ?
C29 N12 B1 125.7(5) . . ?
C24 N13 Ni1 133.4(4) . 2_656 ?
C26 N13 Ni1 122.2(4) . 2_656 ?
C26 N13 C24 103.7(5) . . ?
C20 N14 C31 105.2(5) . . ?
C20 N14 B2 127.4(5) . . ?
C31 N14 B2 127.2(5) . . ?
C26 N15 C36 104.9(5) . . ?
C26 N15 B3 126.3(5) . . ?
C36 N15 B3 128.7(5) . . ?
C15 N16 Ni3 124.6(4) . . ?
C15 N16 C40 105.2(5) . . ?
C40 N16 Ni3 129.5(4) . . ?
C20 N17 Ni2 122.3(4) . . ?
C20 N17 C38 104.0(5) . . ?
C38 N17 Ni2 132.6(4) . . ?
C13 N18 C27 105.2(5) . . ?
C13 N18 B2 129.9(5) . . ?
C27 N18 B2 124.7(5) . . ?
N3 C4 C11 109.4(5) . . ?
N3 C4 C22 130.4(5) . . ?
C22 C4 C11 120.3(5) . . ?
N6 C5 N8 114.7(5) . . ?
N5 C6 N9 113.6(5) . . ?
N10 C7 C23 131.0(5) . . ?
C10 C7 N10 106.9(5) . . ?
C10 C7 C23 122.0(5) . . ?
N9 C8 C14 106.8(5) . . ?
N9 C8 C18 131.2(5) . . ?
C18 C8 C14 122.0(5) . . ?
N7 C9 C30 106.9(5) . . ?
C44 C9 N7 130.7(6) . . ?
C44 C9 C30 122.4(6) . . ?
N1 C10 C42 129.4(5) . . ?
C7 C10 N1 109.6(5) . . ?
C7 C10 C42 121.0(5) . . ?
N2 C11 C4 106.1(5) . . ?
N2 C11 C35 131.8(5) . . ?
C35 C11 C4 122.1(5) . . ?
N3 C12 N2 114.9(5) . . ?
N4 C13 N18 114.4(5) . . ?
N5 C14 C8 108.5(5) . . ?
C33 C14 N5 130.7(5) . . ?
C33 C14 C8 120.8(5) . . ?
N16 C15 N12 113.9(5) . . ?
N7 C16 N11 114.5(5) . . ?
N1 C17 N10 115.1(5) . . ?
C32 C18 C8 116.6(5) . . ?
C21 C19 N8 106.8(5) . . ?
C47 C19 N8 131.2(6) . . ?
C47 C19 C21 122.0(6) . . ?
N17 C20 N14 115.2(5) . . ?
N6 C21 C19 108.9(5) . . ?
N6 C21 C45 130.5(5) . . ?
C19 C21 C45 120.6(5) . . ?
C39 C22 C4 117.2(6) . . ?
C28 C23 C7 117.2(6) . . ?
N13 C24 C57 130.0(6) . . ?
C36 C24 N13 109.8(5) . . ?
C36 C24 C57 120.2(5) . . ?
N4 C25 C27 108.4(5) . . ?
N4 C25 C43 131.3(6) . . ?
C43 C25 C27 120.3(6) . . ?
N13 C26 N15 114.9(5) . . ?
N18 C27 C25 106.9(5) . . ?
C34 C27 N18 130.0(6) . . ?
C34 C27 C25 123.1(5) . . ?
C23 C28 C41 120.6(6) . . ?
N12 C29 C48 130.3(5) . . ?
C40 C29 N12 107.3(5) . . ?
C40 C29 C48 122.5(5) . . ?
N11 C30 C9 107.6(5) . . ?
C53 C30 N11 131.6(6) . . ?
C53 C30 C9 120.8(6) . . ?
N14 C31 C38 106.8(5) . . ?
C59 C31 N14 131.3(6) . . ?
C59 C31 C38 121.9(6) . . ?
C18 C32 C49 121.4(5) . . ?
C49 C33 C14 117.1(5) . . ?
C50 C34 C27 116.3(6) . . ?
C37 C35 C11 116.0(6) . . ?
C24 C36 N15 106.6(5) . . ?
C63 C36 N15 130.6(6) . . ?
C63 C36 C24 122.8(6) . . ?
C35 C37 C39 123.2(6) . . ?
C31 C38 N17 108.9(5) . . ?
C58 C38 N17 129.1(6) . . ?
C58 C38 C31 122.0(6) . . ?
C37 C39 C22 121.2(6) . . ?
N16 C40 C46 130.9(6) . . ?
C29 C40 N16 108.5(5) . . ?
C29 C40 C46 120.6(5) . . ?
C42 C41 C28 122.2(6) . . ?
C41 C42 C10 117.0(6) . . ?
C51 C43 C25 116.5(6) . . ?
C61 C44 C9 116.0(6) . . ?
C52 C45 C21 117.5(6) . . ?
C55 C46 C40 117.3(6) . . ?
C54 C47 C19 117.0(6) . . ?
C56 C48 C29 115.8(6) . . ?
C33 C49 C32 122.1(6) . . ?
C34 C50 C51 121.2(6) . . ?
C43 C51 C50 122.6(6) . . ?
C45 C52 C54 121.3(6) . . ?
C60 C53 C30 117.3(6) . . ?
C47 C54 C52 121.5(6) . . ?
C46 C55 C56 121.9(6) . . ?
C48 C56 C55 122.0(6) . . ?
C67 C57 C24 116.6(7) . . ?
C65 C58 C38 115.7(7) . . ?
C64 C59 C31 116.3(7) . . ?
C53 C60 C61 121.4(7) . . ?
C44 C61 C60 122.1(7) . . ?
O5 C62 Ni3 61.3(4) . . ?
O5 C62 O6 118.7(8) . . ?
O5 C62 C68 121.0(8) . . ?
O6 C62 Ni3 58.4(4) . . ?
O6 C62 C68 119.2(8) . . ?
C68 C62 Ni3 177.6(7) . . ?
C69 C63 C36 116.1(7) . . ?
C59 C64 C65 121.8(7) . . ?
C58 C65 C64 122.3(8) . . ?
C68 C66 C72 112.3(9) . . ?
C57 C67 C69 122.4(7) . . ?
C66 C68 C62 115.2(8) . . ?
C67 C69 C63 121.9(7) . . ?
C75 C72 C66 102.9(12) . . ?
C1 C75 C72 113(2) . . ?
C2 C77 S2 116.7(19) . . ?
N2 B1 N9 109.2(4) . . ?
N2 B1 N12 109.3(4) . . ?
N9 B1 N12 107.9(4) . . ?
N14 B2 N8 109.4(5) . . ?
N14 B2 N18 109.6(5) . . ?
N18 B2 N8 109.3(5) . . ?
N10 B3 N7 108.2(4) . . ?
N15 B3 N7 108.5(5) . . ?
N15 B3 N10 110.3(5) . . ?
C70 N19 C71 107.5(10) . . ?
C70 N19 C73 115.4(13) . . ?
C71 N19 C73 105.9(12) . . ?
C74 C73 N19 126.3(17) . . ?
C73 C74 O7 120.1(16) . . ?
C76 N20 C78 94(2) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 4.051
_oxdiff_exptl_absorpt_empirical_full_min 0.444
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_BIF-140
_database_code_depnum_ccdc_archive 'CCDC 2222859'
loop_
_audit_author_name
_audit_author_address
'Hai-Xia Zhang'
;FJIRSM
China
;
_audit_update_record             
;
2022-11-29 deposited with the CCDC.	2023-02-22 downloaded from the CCDC.
;
_audit_creation_date             2022-06-30
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C133 H120 B6 Cl2 N38 Ni5 O6 S, C H4 O, 2(Cl), C H [+ solvent]'
_chemical_formula_sum            'C135 H125 B6 Cl4 N38 Ni5 O7 S [+ solvent]'
_chemical_formula_weight         2923.98
_chemical_melting_point          ?
_chemical_oxdiff_formula         CHONBNi
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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'I 2/a'
_space_group_name_Hall           '-I 2ya'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'

_cell_length_a                   30.6994(6)
_cell_length_b                   32.1537(6)
_cell_length_c                   35.2206(8)
_cell_angle_alpha                90
_cell_angle_beta                 114.260(2)
_cell_angle_gamma                90
_cell_volume                     31696.0(12)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    30900
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      27.1460
_cell_measurement_theta_min      1.7920
_shelx_estimated_absorpt_T_max   0.931
_shelx_estimated_absorpt_T_min   0.812
_exptl_absorpt_coefficient_mu    0.725
_exptl_absorpt_correction_T_max  0.930
_exptl_absorpt_correction_T_min  0.805
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.115a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear greenish green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   reddish
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.225
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             12088
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0855
_diffrn_reflns_av_unetI/netI     0.0833
_diffrn_reflns_Laue_measured_fraction_full 0.979
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_k_min       -40
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_number            117067
_diffrn_reflns_point_group_measured_fraction_full 0.979
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.373
_diffrn_reflns_theta_min         1.707
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -78.00  17.90   0.35   30.00    --   -5.08 -77.00-150.00  274
  2  ω     -8.00  78.80   0.35   30.00    --    6.65  38.00  90.00  248
  3  ω     -8.00  78.80   0.35   30.00    --    6.65  38.00-180.00  248
  4  ω    -18.00  39.75   0.35   30.00    --    6.65 -99.00   0.00  165
  5  ω    -18.00   7.20   0.35   30.00    --    6.65 -99.00  90.00   72
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0007429000
_diffrn_orient_matrix_UB_12      -0.0032220000
_diffrn_orient_matrix_UB_13      -0.0196458000
_diffrn_orient_matrix_UB_21      0.0039015000
_diffrn_orient_matrix_UB_22      0.0215771000
_diffrn_orient_matrix_UB_23      -0.0014309000
_diffrn_orient_matrix_UB_31      0.0250309000
_diffrn_orient_matrix_UB_32      -0.0032716000
_diffrn_orient_matrix_UB_33      0.0099943000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'Mova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                19151
_reflns_number_total             31666
_reflns_odcompleteness_completeness 98.71
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.115a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.115a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.115a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.939
_refine_diff_density_min         -0.802
_refine_diff_density_rms         0.108
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1949
_refine_ls_number_reflns         31666
_refine_ls_number_restraints     32
_refine_ls_R_factor_all          0.1370
_refine_ls_R_factor_gt           0.0901
_refine_ls_restrained_S_all      1.021
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1343P)²+83.2927P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2207
_refine_ls_wR_factor_ref         0.2519
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups, All O(H,H) groups
2. Restrained distances
 O7-C133
 1.4 with sigma of 0.02
 H13M-H13J
 2 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(S3AB) \\sim Ueq, Uanis(O6) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
Uanis(N2AA) \\sim Ueq, Uanis(N37A) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
Uanis(C1B) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
4. Others
 Sof(S3AB)=1-FVAR(1)
 Sof(S3AA)=FVAR(1)
 Sof(C132)=Sof(H13G)=Sof(H13H)=Sof(H13I)=1-FVAR(2)
 Sof(C130)=Sof(H13A)=Sof(H13B)=Sof(H13C)=FVAR(2)
 Sof(Cl3A)=1-FVAR(3)
 Sof(Cl3)=FVAR(3)
 Sof(C136)=Sof(H136)=1-FVAR(4)
 Sof(C134)=Sof(H134)=FVAR(4)
 Sof(C138)=Sof(H138)=1-FVAR(5)
 Sof(C112)=Sof(H112)=FVAR(5)
 Sof(C139)=Sof(H139)=1-FVAR(6)
 Sof(C114)=Sof(H114)=FVAR(6)
 Sof(H96A)=Sof(C140)=Sof(H140)=1-FVAR(7)
 Sof(H96)=Sof(C119)=Sof(H119)=FVAR(7)
 Sof(C141)=1-FVAR(8)
 Sof(C122)=FVAR(8)
 Sof(C142)=Sof(H142)=1-FVAR(9)
 Sof(C127)=Sof(H127)=FVAR(9)
 Sof(C143)=Sof(H143)=1-FVAR(10)
 Sof(C128)=Sof(H128)=FVAR(10)
 Sof(C144)=Sof(H144)=1-FVAR(11)
 Sof(C125)=Sof(H125)=FVAR(11)
 Sof(C145)=1-FVAR(12)
 Sof(C118)=FVAR(12)
 Sof(C146)=1-FVAR(13)
 Sof(C110)=FVAR(13)
 Sof(C147)=1-FVAR(14)
 Sof(C107)=FVAR(14)
 Sof(C148)=Sof(H148)=1-FVAR(15)
 Sof(C123)=FVAR(15)
 Sof(C149)=Sof(H149)=1-FVAR(16)
 Sof(C126)=Sof(H126)=FVAR(16)
 Sof(C150)=Sof(H150)=1-FVAR(17)
 Sof(C124)=Sof(H124)=FVAR(17)
 Sof(C151)=Sof(H151)=1-FVAR(18)
 Sof(C120)=Sof(H120)=FVAR(18)
 Sof(N37A)=1-FVAR(19)
 Sof(N37)=FVAR(19)
 Sof(Cl4A)=1-FVAR(20)
 Sof(Cl4)=FVAR(20)
 Sof(C1B)=Sof(H1BA)=1-FVAR(21)
 Sof(C104)=Sof(H104)=FVAR(21)
 Sof(C1C)=Sof(H1C)=1-FVAR(22)
 Sof(C117)=Sof(H117)=FVAR(22)
 Sof(C99A)=Sof(H99A)=1-FVAR(23)
 Sof(C99)=Sof(H99)=FVAR(23)
 Sof(C1F)=Sof(H1F)=Sof(H94A)=Sof(H10A)=1-FVAR(24)
 Sof(H94)=Sof(H100)=Sof(C109)=Sof(H109)=FVAR(24)
 Fixed Sof: C1A(0.152) H1AA(0.1704) C103(0.8472) H103(0.8602) H12D(0.22353)
 H12E(0.22353) H123(0.50617) H141(0.55294)
5.a Rotating group:
 O1(H1A,H1B), O2(H2A,H2B), O3(H3A,H3B)
5.b Ternary CH refined with riding coordinates:
 C134(H134), B1(H1D), B2(H2C), B3(H3), B4(H4), B5(H5A), B6(H6A)
5.c Secondary CH2 refined with riding coordinates:
 C122(H12D,H12E)
5.d Aromatic/amide H refined with riding coordinates:
 C1B(H1BA), C1(H1), C1F(H1F), C1C(H1C), C1A(H1AA), C2(H2), C5(H5), C6(H6),
 C8(H8), C9(H9), C10(H10), C15(H15), C17(H17), C23(H23), C24(H24), C25(H25),
 C26(H26), C28(H28), C30(H30), C37(H37), C38(H38), C40(H40), C42(H42), C43(H43),
  C44(H44), C45(H45), C46(H46), C47(H47), C48(H48), C49(H49), C50(H50),
 C51(H51), C52(H52), C53(H53), C54(H54), C56(H56), C57(H57), C59(H59), C61(H61),
  C63(H63), C65(H65), C66(H66), C67(H67), C68(H68), C69(H69), C70(H70),
 C71(H71), C72(H72), C73(H73), C74(H74), C76(H76), C77(H77), C78(H78), C79(H79),
  C81(H81), C82(H82), C83(H83), C84(H84), C85(H85), C86(H86), C87(H87),
 C88(H88), C90(H90), C91(H91), C94(H94), C94(H94A), C95(H95), C96(H96),
 C96(H96A), C97(H97), C98(H98), C99A(H99A), C99(H99), C100(H100), C100(H10A),
 C101(H101), C102(H102), C103(H103), C104(H104), C105(H105), C106(H106),
 C108(H108), C109(H109), C111(H111), C112(H112), C113(H113), C114(H114),
 C115(H115), C116(H116), C117(H117), C119(H119), C120(H120), C123(H123),
 C124(H124), C125(H125), C126(H126), C127(H127), C128(H128), C136(H136),
 C138(H138), C139(H139), C140(H140), C141(H141), C142(H142), C143(H143),
 C144(H144), C148(H148), C149(H149), C150(H150), C151(H151)
5.e Tetrahedral OH refined with riding coordinates:
 O7(H7)
5.f X=CH2 refined with riding coordinates:
 C137(H13M,H13N)
5.g Idealised Me refined as rotating group:
 C121(H12A,H12B,H12C), C129(H12F,H12G,H12H), C130(H13A,H13B,H13C), C131(H13D,
 H13E,H13F), C132(H13G,H13H,H13I), C135(H13J,H13K,H13L), C133(H13O,H13P,H13Q)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.34964(2) 0.61196(2) 0.21916(2) 0.03578(17) Uani 1 1 d . . . . .
Ni2 Ni 0.56998(2) 0.71417(2) 0.27526(2) 0.03806(17) Uani 1 1 d . . . . .
Ni3 Ni 0.56041(3) 0.52424(3) 0.37212(2) 0.0464(2) Uani 1 1 d . . . . .
Ni4 Ni 0.53333(3) 0.49913(3) 0.13372(3) 0.0564(2) Uani 1 1 d . . . . .
Ni5 Ni 0.45576(3) 0.72897(3) 0.44851(2) 0.0590(2) Uani 1 1 d . . . . .
Cl3 Cl 0.44581(12) 0.76231(11) 0.49960(9) 0.0869(14) Uani 0.808(9) 1 d . . P A
1
Cl3A Cl 0.4571(5) 0.7284(5) 0.5147(3) 0.091(6) Uani 0.192(9) 1 d . . P A 2
Cl4 Cl 0.5498(3) 0.4530(3) 0.09611(12) 0.101(3) Uani 0.701(19) 1 d . . P B 1
Cl4A Cl 0.5653(6) 0.4753(6) 0.0893(6) 0.139(6) Uani 0.299(19) 1 d . . P B 2
S3AA S 0.63146(15) 0.45713(13) 0.43007(12) 0.038(2) Uani 0.326(11) 1 d . . P C
1
S3AB S 0.6106(14) 0.4493(11) 0.4307(10) 0.482(16) Uani 0.674(11) 1 d . U P C 2
O1 O 0.42436(12) 0.61531(12) 0.25667(11) 0.0420(9) Uani 1 1 d . . . . .
H1A H 0.430721 0.620632 0.284127 0.063 Uiso 1 1 d GR . . . .
H1B H 0.438965 0.637832 0.250187 0.063 Uiso 1 1 d GR . . . .
O2 O 0.52589(13) 0.57295(13) 0.32999(11) 0.0444(9) Uani 1 1 d . . . . .
H2A H 0.510217 0.590240 0.340318 0.067 Uiso 1 1 d GR . . . .
H2B H 0.502220 0.562977 0.306548 0.067 Uiso 1 1 d GR . . . .
O3 O 0.53098(13) 0.66362(12) 0.28440(11) 0.0421(9) Uani 1 1 d . . . . .
H3A H 0.533785 0.641634 0.270630 0.063 Uiso 1 1 d GR . . . .
H3B H 0.500158 0.668974 0.273134 0.063 Uiso 1 1 d GR . . . .
O4 O 0.27785(15) 0.60687(17) 0.18272(14) 0.0683(14) Uani 1 1 d . . . . .
O5 O 0.60839(16) 0.76452(13) 0.26726(15) 0.0587(11) Uani 1 1 d . . . . .
O6 O 0.5926(2) 0.47690(19) 0.41274(17) 0.0931(18) Uani 1 1 d . U . . .
N1 N 0.47458(15) 0.45885(13) 0.26195(13) 0.0357(9) Uani 1 1 d . . . . .
N2AA N 0.6628(12) 0.7945(9) 0.2567(9) 0.292(11) Uani 1 1 d . U . . .
N2 N 0.34136(15) 0.61036(15) 0.27606(13) 0.0397(10) Uani 1 1 d . . . . .
N3 N 0.52229(15) 0.71545(13) 0.21264(14) 0.0388(10) Uani 1 1 d . . . . .
N4 N 0.47318(15) 0.68811(14) 0.15017(14) 0.0405(10) Uani 1 1 d . . . . .
N5 N 0.34827(16) 0.67673(15) 0.21833(13) 0.0413(10) Uani 1 1 d . . . . .
N6 N 0.37407(15) 0.73944(15) 0.24769(14) 0.0414(10) Uani 1 1 d . . . . .
N7 N 0.53283(15) 0.48580(14) 0.31969(13) 0.0395(10) Uani 1 1 d . . . . .
N8 N 0.64809(15) 0.60845(15) 0.26667(15) 0.0439(11) Uani 1 1 d . . . . .
N9 N 0.39664(16) 0.75954(15) 0.32259(15) 0.0443(11) Uani 1 1 d . . . . .
N10 N 0.45371(16) 0.77301(13) 0.28908(14) 0.0390(10) Uani 1 1 d . . . . .
N11 N 0.61720(17) 0.70799(15) 0.33904(14) 0.0461(11) Uani 1 1 d . . . . .
N12 N 0.36290(17) 0.58932(15) 0.34248(14) 0.0429(11) Uani 1 1 d . . . . .
N13 N 0.36908(15) 0.61175(13) 0.16858(13) 0.0378(10) Uani 1 1 d . . . . .
N14 N 0.40896(15) 0.63277(14) 0.13068(13) 0.0384(10) Uani 1 1 d . . . . .
N15 N 0.43867(15) 0.46407(14) 0.18399(14) 0.0412(10) Uani 1 1 d . . . . .
N16 N 0.35539(15) 0.54782(14) 0.22146(13) 0.0373(10) Uani 1 1 d . . . . .
N17 N 0.39024(15) 0.48610(14) 0.22339(13) 0.0390(10) Uani 1 1 d . . . . .
N18 N 0.60932(15) 0.66938(14) 0.25989(14) 0.0401(10) Uani 1 1 d . . . . .
N19 N 0.42861(17) 0.53897(15) 0.38203(13) 0.0435(11) Uani 1 1 d . . . . .
N20 N 0.48156(17) 0.62093(15) 0.11689(14) 0.0452(11) Uani 1 1 d . . . . .
N21 N 0.63921(16) 0.53289(15) 0.24788(15) 0.0458(11) Uani 1 1 d . . . . .
N22 N 0.52461(16) 0.75269(14) 0.29021(14) 0.0423(11) Uani 1 1 d . . . . .
N23 N 0.47895(17) 0.48180(14) 0.14626(14) 0.0464(11) Uani 1 1 d . . . . .
N24 N 0.41879(19) 0.60468(16) 0.41645(14) 0.0517(13) Uani 1 1 d . . . . .
N25 N 0.65985(15) 0.55419(16) 0.32153(15) 0.0490(12) Uani 1 1 d . . . . .
N26 N 0.62128(16) 0.53501(17) 0.36103(15) 0.0528(13) Uani 1 1 d . . . . .
N27 N 0.58426(18) 0.50336(15) 0.18986(17) 0.0515(12) Uani 1 1 d . . . . .
N28 N 0.49726(18) 0.51591(17) 0.38079(14) 0.0502(13) Uani 1 1 d . . . . .
N29 N 0.4168(2) 0.74323(17) 0.38928(16) 0.0568(14) Uani 1 1 d . . . . .
N30 N 0.4445(2) 0.66777(17) 0.44374(15) 0.0621(16) Uani 1 1 d . . . . .
N31 N 0.61124(17) 0.63450(18) 0.44340(14) 0.0554(14) Uani 1 1 d . . . . .
N32 N 0.51815(19) 0.55894(17) 0.12253(15) 0.0526(12) Uani 1 1 d . . . . .
N33 N 0.58307(19) 0.57036(19) 0.41795(14) 0.0613(16) Uani 1 1 d . . . . .
N34 N 0.5201(2) 0.73172(17) 0.44868(16) 0.0594(14) Uani 1 1 d . . . . .
N35 N 0.63509(17) 0.69045(19) 0.40566(15) 0.0588(15) Uani 1 1 d . . . . .
N36 N 0.5893(2) 0.70864(18) 0.44837(15) 0.0598(15) Uani 1 1 d . . . . .
N37 N 0.2027(4) 0.6201(4) 0.1342(5) 0.036(5) Uiso 0.43(4) 1 d . . P D 1
N37A N 0.1957(5) 0.6104(4) 0.1487(6) 0.065(5) Uani 0.57(4) 1 d . U P D 2
C1B C 0.6418(15) 0.8069(14) 0.4760(10) 0.053(11) Uani 0.26(5) 1 d . U P E 2
H1BA H 0.668075 0.825087 0.481563 0.064 Uiso 0.26(5) 1 calc R . P E 2
C1 C 0.48888(19) 0.48907(16) 0.29078(16) 0.0381(12) Uani 1 1 d . . . . .
H1 H 0.468552 0.511494 0.290378 0.046 Uiso 1 1 calc R . . . .
C1F C 0.6079(12) 0.5407(11) 0.5292(8) 0.037(8) Uiso 0.24(3) 1 d . . P F 2
H1F H 0.621185 0.517307 0.546616 0.044 Uiso 0.24(3) 1 calc R . P F 2
C1C C 0.600(4) 0.8250(17) 0.4769(14) 0.063(16) Uani 0.30(10) 1 d . . P E 2
H1C H 0.600250 0.854067 0.481920 0.076 Uiso 0.30(10) 1 calc R . P E 2
C1A C 0.6489(15) 0.7651(13) 0.4677(13) 0.036(11) Uiso 0.152 1 d . . P E 2
H1AA H 0.675994 0.749990 0.468692 0.043 Uiso 0.1704 1 calc R . P E 2
C2 C 0.61913(18) 0.54084(16) 0.32331(17) 0.0373(11) Uani 1 1 d . . . . .
H2 H 0.590795 0.535970 0.298995 0.045 Uiso 1 1 calc R . . . .
C3 C 0.34090(18) 0.70647(17) 0.18662(17) 0.0392(12) Uani 1 1 d . . . . .
C4 C 0.4968(2) 0.74756(17) 0.18564(18) 0.0431(13) Uani 1 1 d . . . . .
C5 C 0.3716(2) 0.58828(18) 0.30768(16) 0.0414(12) Uani 1 1 d . . . . .
H5 H 0.397325 0.572988 0.306134 0.050 Uiso 1 1 calc R . . . .
C6 C 0.36818(18) 0.69882(17) 0.25315(17) 0.0384(12) Uani 1 1 d . . . . .
H6 H 0.377561 0.686757 0.279977 0.046 Uiso 1 1 calc R . . . .
C7 C 0.4222(2) 0.49740(18) 0.37131(15) 0.0440(13) Uani 1 1 d . . . . .
C8 C 0.4789(2) 0.47918(17) 0.18374(17) 0.0423(13) Uani 1 1 d . . . . .
H8 H 0.505291 0.487407 0.208378 0.051 Uiso 1 1 calc R . . . .
C9 C 0.50627(19) 0.68171(18) 0.18951(17) 0.0423(12) Uani 1 1 d . . . . .
H9 H 0.517310 0.654657 0.199846 0.051 Uiso 1 1 calc R . . . .
C10 C 0.39029(17) 0.52741(16) 0.21679(15) 0.0349(11) Uani 1 1 d . . . . .
H10 H 0.413365 0.540697 0.209435 0.042 Uiso 1 1 calc R . . . .
C11 C 0.46718(19) 0.73105(18) 0.14687(18) 0.0431(13) Uani 1 1 d . . . . .
C12 C 0.32984(18) 0.51715(18) 0.23197(16) 0.0414(12) Uani 1 1 d . . . . .
C13 C 0.6281(2) 0.66746(19) 0.23008(18) 0.0465(13) Uani 1 1 d . . . . .
C14 C 0.35727(17) 0.74486(19) 0.20462(18) 0.0440(13) Uani 1 1 d . . . . .
C15 C 0.62236(18) 0.63373(19) 0.27995(17) 0.0433(13) Uani 1 1 d . . . . .
H15 H 0.614124 0.626419 0.302299 0.052 Uiso 1 1 calc R . . . .
C16 C 0.51399(19) 0.43256(17) 0.27299(17) 0.0421(13) Uani 1 1 d . . . . .
C17 C 0.40287(18) 0.63568(17) 0.16651(16) 0.0387(12) Uani 1 1 d . . . . .
H17 H 0.421601 0.653679 0.188582 0.046 Uiso 1 1 calc R . . . .
C18 C 0.3509(2) 0.59059(18) 0.13092(17) 0.0438(13) Uani 1 1 d . . . . .
C19 C 0.4339(2) 0.46612(19) 0.11937(19) 0.0544(16) Uani 1 1 d . . . . .
C20 C 0.35113(17) 0.47835(18) 0.23305(16) 0.0394(12) Uani 1 1 d . . . . .
C21 C 0.55009(19) 0.44926(17) 0.30822(17) 0.0416(12) Uani 1 1 d . . . . .
C22 C 0.3750(2) 0.60356(18) 0.10711(17) 0.0445(13) Uani 1 1 d . . . . .
C23 C 0.47800(19) 0.74495(17) 0.27631(17) 0.0394(12) Uani 1 1 d . . . . .
H23 H 0.463050 0.721881 0.259009 0.047 Uiso 1 1 calc R . . . .
C24 C 0.4310(2) 0.74891(19) 0.35899(19) 0.0497(14) Uani 1 1 d . . . . .
H24 H 0.463369 0.745637 0.362932 0.060 Uiso 1 1 calc R . . . .
C25 C 0.3820(2) 0.47142(18) 0.36157(16) 0.0451(13) Uani 1 1 d . . . . .
H25 H 0.352982 0.481304 0.361788 0.054 Uiso 1 1 calc R . . . .
C26 C 0.6022(2) 0.70221(18) 0.36863(17) 0.0439(13) Uani 1 1 d . . . . .
H26 H 0.569732 0.706192 0.363920 0.053 Uiso 1 1 calc R . . . .
C27 C 0.4086(2) 0.45509(18) 0.14296(17) 0.0457(13) Uani 1 1 d . . . . .
C28 C 0.6005(2) 0.5375(2) 0.2125(2) 0.0520(15) Uani 1 1 d . . . . .
H28 H 0.585418 0.563776 0.203963 0.062 Uiso 1 1 calc R . . . .
C29 C 0.46441(19) 0.4827(2) 0.37051(16) 0.0476(15) Uani 1 1 d . . . . .
C30 C 0.4984(2) 0.79069(17) 0.1928(2) 0.0476(14) Uani 1 1 d . . . . .
H30 H 0.517675 0.802027 0.219371 0.057 Uiso 1 1 calc R . . . .
C31 C 0.3555(2) 0.76139(18) 0.3299(2) 0.0488(14) Uani 1 1 d . . . . .
C32 C 0.6502(2) 0.49050(19) 0.2494(2) 0.0528(16) Uani 1 1 d . . . . .
C33 C 0.3235(2) 0.61530(18) 0.33222(19) 0.0470(14) Uani 1 1 d . . . . .
C34 C 0.4879(2) 0.80113(17) 0.31402(18) 0.0435(13) Uani 1 1 d . . . . .
C35 C 0.65216(19) 0.63020(19) 0.23412(18) 0.0454(13) Uani 1 1 d . . . . .
C36 C 0.31016(19) 0.62814(18) 0.29119(17) 0.0429(13) Uani 1 1 d . . . . .
C37 C 0.2891(2) 0.5200(2) 0.24016(18) 0.0486(14) Uani 1 1 d . . . . .
H37 H 0.274120 0.546002 0.239615 0.058 Uiso 1 1 calc R . . . .
C38 C 0.4215(2) 0.6453(2) 0.41014(19) 0.0548(17) Uani 1 1 d . . . . .
H38 H 0.407752 0.657226 0.383104 0.066 Uiso 1 1 calc R . . . .
C39 C 0.5318(2) 0.78878(18) 0.31459(18) 0.0446(13) Uani 1 1 d . . . . .
C40 C 0.4691(2) 0.44215(18) 0.36029(18) 0.0492(15) Uani 1 1 d . . . . .
H40 H 0.497946 0.432243 0.359581 0.059 Uiso 1 1 calc R . . . .
C41 C 0.6161(2) 0.4722(2) 0.2139(2) 0.0546(16) Uani 1 1 d . . . . .
C42 C 0.4838(2) 0.83592(19) 0.33622(18) 0.0499(14) Uani 1 1 d . . . . .
H42 H 0.453966 0.844185 0.335974 0.060 Uiso 1 1 calc R . . . .
C43 C 0.3874(2) 0.43101(18) 0.35177(19) 0.0529(16) Uani 1 1 d . . . . .
H43 H 0.361343 0.412367 0.345230 0.063 Uiso 1 1 calc R . . . .
C44 C 0.4393(2) 0.75632(19) 0.1137(2) 0.0496(14) Uani 1 1 d . . . . .
H44 H 0.419260 0.745164 0.087314 0.060 Uiso 1 1 calc R . . . .
C45 C 0.5447(2) 0.6997(2) 0.44447(17) 0.0541(17) Uani 1 1 d . . . . .
H45 H 0.531899 0.672396 0.439066 0.065 Uiso 1 1 calc R . . . .
C46 C 0.4865(2) 0.58121(18) 0.13016(16) 0.0447(13) Uani 1 1 d . . . . .
H46 H 0.468462 0.569976 0.144092 0.054 Uiso 1 1 calc R . . . .
C47 C 0.4711(3) 0.8160(2) 0.1600(2) 0.0596(18) Uani 1 1 d . . . . .
H47 H 0.471834 0.845317 0.163599 0.072 Uiso 1 1 calc R . . . .
C48 C 0.3219(2) 0.7015(2) 0.14312(18) 0.0490(14) Uani 1 1 d . . . . .
H48 H 0.310194 0.675446 0.130279 0.059 Uiso 1 1 calc R . . . .
C49 C 0.5735(2) 0.8105(2) 0.3379(2) 0.0555(16) Uani 1 1 d . . . . .
H49 H 0.603660 0.802103 0.338921 0.067 Uiso 1 1 calc R . . . .
C50 C 0.5953(2) 0.4310(2) 0.32576(18) 0.0511(15) Uani 1 1 d . . . . .
H50 H 0.620093 0.442402 0.349825 0.061 Uiso 1 1 calc R . . . .
C51 C 0.5204(2) 0.39656(17) 0.25391(18) 0.0454(13) Uani 1 1 d . . . . .
H51 H 0.495499 0.384976 0.230041 0.054 Uiso 1 1 calc R . . . .
C52 C 0.5959(2) 0.6077(2) 0.41060(18) 0.0594(18) Uani 1 1 d . . . . .
H52 H 0.594447 0.615339 0.384058 0.071 Uiso 1 1 calc R . . . .
C53 C 0.3554(2) 0.7805(2) 0.1811(2) 0.0528(15) Uani 1 1 d . . . . .
H53 H 0.365747 0.806939 0.193487 0.063 Uiso 1 1 calc R . . . .
C54 C 0.4738(2) 0.5478(2) 0.38713(16) 0.0511(16) Uani 1 1 d . . . . .
H54 H 0.487477 0.574691 0.394632 0.061 Uiso 1 1 calc R . . . .
C55 C 0.4430(3) 0.6001(2) 0.45928(18) 0.067(2) Uani 1 1 d . . . . .
C56 C 0.4425(2) 0.7986(2) 0.1215(2) 0.0599(17) Uani 1 1 d . . . . .
H56 H 0.424169 0.816763 0.099373 0.072 Uiso 1 1 calc R . . . .
C57 C 0.4297(2) 0.41635(19) 0.3511(2) 0.0588(17) Uani 1 1 d . . . . .
H57 H 0.431707 0.388077 0.344095 0.071 Uiso 1 1 calc R . . . .
C58 C 0.5145(2) 0.6256(2) 0.09933(19) 0.0557(16) Uani 1 1 d . . . . .
C59 C 0.6871(2) 0.4679(2) 0.2791(2) 0.0588(17) Uani 1 1 d . . . . .
H59 H 0.709557 0.480373 0.303822 0.071 Uiso 1 1 calc R . . . .
C60 C 0.3688(2) 0.7511(2) 0.3711(2) 0.0590(17) Uani 1 1 d . . . . .
C61 C 0.2720(2) 0.65558(19) 0.2723(2) 0.0504(15) Uani 1 1 d . . . . .
H61 H 0.262719 0.664787 0.244453 0.060 Uiso 1 1 calc R . . . .
C62 C 0.5897(3) 0.5730(2) 0.45967(18) 0.066(2) Uani 1 1 d . . . . .
C63 C 0.3157(2) 0.55985(19) 0.11674(19) 0.0521(15) Uani 1 1 d . . . . .
H63 H 0.299130 0.551056 0.132974 0.063 Uiso 1 1 calc R . . . .
C64 C 0.6068(2) 0.6127(2) 0.47541(18) 0.0615(19) Uani 1 1 d . . . . .
C65 C 0.3630(2) 0.4393(2) 0.1253(2) 0.0592(17) Uani 1 1 d . . . . .
H65 H 0.345721 0.432814 0.141566 0.071 Uiso 1 1 calc R . . . .
C66 C 0.2482(3) 0.6688(2) 0.2964(2) 0.0643(18) Uani 1 1 d . . . . .
H66 H 0.221988 0.687340 0.284674 0.077 Uiso 1 1 calc R . . . .
C67 C 0.6024(2) 0.3961(2) 0.3069(2) 0.0590(17) Uani 1 1 d . . . . .
H67 H 0.633052 0.383313 0.317836 0.071 Uiso 1 1 calc R . . . .
C68 C 0.3335(2) 0.4417(2) 0.2424(2) 0.0621(18) Uani 1 1 d . . . . .
H68 H 0.348261 0.415552 0.243088 0.075 Uiso 1 1 calc R . . . .
C69 C 0.5254(3) 0.8576(2) 0.3585(2) 0.0600(17) Uani 1 1 d . . . . .
H69 H 0.524210 0.881944 0.373393 0.072 Uiso 1 1 calc R . . . .
C70 C 0.5656(2) 0.3786(2) 0.2719(2) 0.0569(16) Uani 1 1 d . . . . .
H70 H 0.571679 0.353833 0.260194 0.068 Uiso 1 1 calc R . . . .
C71 C 0.3646(3) 0.5866(2) 0.0679(2) 0.0656(18) Uani 1 1 d . . . . .
H71 H 0.381007 0.595609 0.051650 0.079 Uiso 1 1 calc R . . . .
C72 C 0.2715(2) 0.4835(2) 0.2491(2) 0.0622(18) Uani 1 1 d . . . . .
H72 H 0.243493 0.484489 0.254267 0.075 Uiso 1 1 calc R . . . .
C73 C 0.3210(2) 0.7361(2) 0.1203(2) 0.0578(16) Uani 1 1 d . . . . .
H73 H 0.308615 0.733819 0.090845 0.069 Uiso 1 1 calc R . . . .
C74 C 0.3000(3) 0.6286(2) 0.3564(2) 0.0605(17) Uani 1 1 d . . . . .
H74 H 0.309675 0.619677 0.384389 0.073 Uiso 1 1 calc R . . . .
C75 C 0.5379(3) 0.5875(2) 0.1033(2) 0.0609(17) Uani 1 1 d . . . . .
C76 C 0.2621(3) 0.6552(2) 0.3377(2) 0.069(2) Uani 1 1 d . . . . .
H76 H 0.244881 0.664695 0.353044 0.083 Uiso 1 1 calc R . . . .
C77 C 0.5689(2) 0.8445(2) 0.3595(2) 0.0651(19) Uani 1 1 d . . . . .
H77 H 0.596816 0.859775 0.375858 0.078 Uiso 1 1 calc R . . . .
C78 C 0.3083(2) 0.7710(2) 0.3033(3) 0.0652(18) Uani 1 1 d . . . . .
H78 H 0.299220 0.778109 0.274921 0.078 Uiso 1 1 calc R . . . .
C79 C 0.4146(3) 0.4595(2) 0.0768(2) 0.0628(18) Uani 1 1 d . . . . .
H79 H 0.431781 0.466124 0.060481 0.075 Uiso 1 1 calc R . . . .
C80 C 0.6660(2) 0.6983(3) 0.3585(2) 0.078(2) Uani 1 1 d . . . . .
C81 C 0.6551(3) 0.4084(2) 0.2358(3) 0.076(2) Uani 1 1 d . . . . .
H81 H 0.657386 0.379388 0.231812 0.091 Uiso 1 1 calc R . . . .
C82 C 0.6179(3) 0.4305(2) 0.2065(3) 0.0679(19) Uani 1 1 d . . . . .
H82 H 0.594680 0.417500 0.182434 0.081 Uiso 1 1 calc R . . . .
C83 C 0.3376(2) 0.7745(2) 0.1389(2) 0.0614(17) Uani 1 1 d . . . . .
H83 H 0.336567 0.797477 0.121567 0.074 Uiso 1 1 calc R . . . .
C84 C 0.6890(3) 0.4268(3) 0.2706(3) 0.075(2) Uani 1 1 d . . . . .
H84 H 0.714515 0.410414 0.289248 0.090 Uiso 1 1 calc R . . . .
C85 C 0.3433(3) 0.4333(2) 0.0825(2) 0.066(2) Uani 1 1 d . . . . .
H85 H 0.311884 0.422421 0.069094 0.079 Uiso 1 1 calc R . . . .
C86 C 0.2934(2) 0.4455(3) 0.2506(2) 0.068(2) Uani 1 1 d . . . . .
H86 H 0.280496 0.421306 0.257601 0.081 Uiso 1 1 calc R . . . .
C87 C 0.6747(3) 0.6196(2) 0.2089(2) 0.0643(18) Uani 1 1 d . . . . .
H87 H 0.691299 0.593964 0.212442 0.077 Uiso 1 1 calc R . . . .
C88 C 0.3058(3) 0.5426(2) 0.0777(2) 0.0658(19) Uani 1 1 d . . . . .
H88 H 0.282445 0.521305 0.067102 0.079 Uiso 1 1 calc R . . . .
C89 C 0.5501(3) 0.7660(2) 0.4560(2) 0.074(2) Uani 1 1 d . . . . .
C90 C 0.6163(3) 0.6235(2) 0.51613(19) 0.0634(19) Uani 1 1 d . . . . .
H90 H 0.628097 0.650369 0.526516 0.076 Uiso 1 1 calc R . . . .
C91 C 0.6252(3) 0.6960(2) 0.1991(2) 0.0604(17) Uani 1 1 d . . . . .
H91 H 0.608612 0.721645 0.195729 0.072 Uiso 1 1 calc R . . . .
C92 C 0.5929(3) 0.7522(3) 0.4557(2) 0.079(3) Uani 1 1 d . . . . .
C93 C 0.4589(3) 0.6395(2) 0.4757(2) 0.073(2) Uani 1 1 d . . . . .
C94 C 0.5809(3) 0.5436(3) 0.4846(2) 0.083(3) Uani 1 1 d . . . . .
H94 H 0.571117 0.515995 0.475369 0.099 Uiso 0.76(3) 1 calc R . P F 1
H94A H 0.555735 0.524275 0.471565 0.099 Uiso 0.24(3) 1 calc R . P F 2
C95 C 0.3689(3) 0.4428(3) 0.0591(2) 0.077(2) Uani 1 1 d . . . . .
H95 H 0.354626 0.437715 0.029923 0.093 Uiso 1 1 calc R . . . .
C96 C 0.4520(3) 0.5644(3) 0.4846(2) 0.091(3) Uani 1 1 d . . . . .
H96 H 0.444086 0.536992 0.473907 0.109 Uiso 0.73(3) 1 calc R . P G 1
H96A H 0.429383 0.542347 0.475934 0.109 Uiso 0.27(3) 1 calc R . P G 2
C97 C 0.5251(3) 0.6600(3) 0.0804(2) 0.071(2) Uani 1 1 d . . . . .
H97 H 0.509487 0.686019 0.077931 0.085 Uiso 1 1 calc R . . . .
C98 C 0.3304(3) 0.5567(2) 0.0537(2) 0.073(2) Uani 1 1 d . . . . .
H98 H 0.322765 0.544881 0.026947 0.088 Uiso 1 1 calc R . . . .
C99A C 0.557(2) 0.8005(11) 0.4705(11) 0.059(8) Uani 0.40(7) 1 d . . P E 2
H99A H 0.534008 0.812601 0.478218 0.071 Uiso 0.40(7) 1 calc R . P E 2
C99 C 0.5357(13) 0.8106(6) 0.4591(8) 0.045(6) Uani 0.60(7) 1 d . . P E 1
H99 H 0.505148 0.819117 0.457015 0.054 Uiso 0.60(7) 1 calc R . P E 1
C100 C 0.6083(3) 0.5945(3) 0.5411(2) 0.082(3) Uani 1 1 d . . . . .
H100 H 0.617371 0.600178 0.569831 0.098 Uiso 0.76(3) 1 calc R . P F 1
H10A H 0.603080 0.603041 0.564711 0.098 Uiso 0.24(3) 1 calc R . P F 2
C101 C 0.2757(3) 0.7694(3) 0.3211(3) 0.085(3) Uani 1 1 d . . . . .
H101 H 0.243250 0.775543 0.304006 0.102 Uiso 1 1 calc R . . . .
C102 C 0.6475(3) 0.6852(3) 0.1740(3) 0.089(3) Uani 1 1 d . . . . .
H102 H 0.646139 0.703929 0.152685 0.107 Uiso 1 1 calc R . . . .
C103 C 0.6289(4) 0.7812(4) 0.4613(3) 0.073(3) Uani 0.8472 1 d . . P E 1
H103 H 0.658509 0.772875 0.461182 0.088 Uiso 0.8602 1 calc R . P E 1
C104 C 0.6197(9) 0.8236(6) 0.4672(6) 0.067(7) Uani 0.74(5) 1 d . . P E 1
H104 H 0.644451 0.843475 0.472551 0.080 Uiso 0.74(5) 1 calc R . P E 1
C105 C 0.5728(3) 0.5813(3) 0.0886(3) 0.083(2) Uani 1 1 d . . . . .
H105 H 0.588486 0.555254 0.091347 0.099 Uiso 1 1 calc R . . . .
C106 C 0.2871(3) 0.7598(3) 0.3606(4) 0.096(3) Uani 1 1 d . . . . .
H106 H 0.262723 0.759541 0.370626 0.115 Uiso 1 1 calc R . . . .
C107 C 0.6750(6) 0.6971(16) 0.4015(5) 0.046(7) Uani 0.58(9) 1 d . . P H 1
C108 C 0.3343(3) 0.7500(3) 0.3884(3) 0.083(2) Uani 1 1 d . . . . .
H108 H 0.342479 0.743131 0.416743 0.100 Uiso 1 1 calc R . . . .
C109 C 0.5877(5) 0.5578(4) 0.5250(2) 0.050(4) Uani 0.76(3) 1 d . . P F 1
H109 H 0.577069 0.540546 0.541366 0.060 Uiso 0.76(3) 1 calc R . P F 1
C110 C 0.6663(7) 0.5530(12) 0.3883(4) 0.068(8) Uani 0.72(7) 1 d . . P I 1
C111 C 0.6724(3) 0.6474(3) 0.1785(3) 0.086(3) Uani 1 1 d . . . . .
H111 H 0.687644 0.641118 0.160495 0.103 Uiso 1 1 calc R . . . .
C112 C 0.4804(8) 0.6474(5) 0.5180(3) 0.060(6) Uani 0.76(5) 1 d . . P G 1
H112 H 0.489509 0.674618 0.528906 0.072 Uiso 0.76(5) 1 calc R . P G 1
C113 C 0.2435(3) 0.6201(3) 0.1663(3) 0.108(4) Uani 1 1 d . . . . .
H113 H 0.241808 0.642583 0.183114 0.130 Uiso 1 1 calc R . . D 1
C114 C 0.4874(6) 0.6137(4) 0.5428(3) 0.057(6) Uani 0.64(3) 1 d . . P G 1
H114 H 0.502313 0.617032 0.572209 0.068 Uiso 0.64(3) 1 calc R . P G 1
C115 C 0.5835(4) 0.6150(3) 0.0698(3) 0.103(3) Uani 1 1 d . . . . .
H115 H 0.607398 0.612049 0.059379 0.124 Uiso 1 1 calc R . . . .
C116 C 0.5604(4) 0.6534(3) 0.0653(3) 0.096(3) Uani 1 1 d . . . . .
H116 H 0.568820 0.675585 0.051784 0.115 Uiso 1 1 calc R . . . .
C117 C 0.5745(19) 0.8375(10) 0.4655(12) 0.073(10) Uani 0.70(10) 1 d . . P E 1
H117 H 0.570436 0.866414 0.468734 0.087 Uiso 0.70(10) 1 calc R . P E 1
C118 C 0.6898(6) 0.5648(12) 0.3637(4) 0.069(8) Uani 0.67(7) 1 d . . P I 1
C119 C 0.4728(6) 0.5731(4) 0.5256(3) 0.063(5) Uani 0.73(3) 1 d . . P G 1
H119 H 0.478205 0.550656 0.544458 0.076 Uiso 0.73(3) 1 calc R . P G 1
C120 C 0.7247(5) 0.6601(10) 0.4232(5) 0.075(9) Uani 0.52(3) 1 d . . P H 1
H120 H 0.727904 0.643118 0.446200 0.090 Uiso 0.52(3) 1 calc R . P H 1
C121 C 0.1581(5) 0.6347(4) 0.1292(4) 0.140(4) Uiso 1 1 d . . . D 1
H12A H 0.151379 0.625870 0.152851 0.210 Uiso 1 1 calc GR . . D 1
H12B H 0.133622 0.623482 0.103356 0.210 Uiso 1 1 calc GR . . D 1
H12C H 0.157780 0.665174 0.127735 0.210 Uiso 1 1 calc GR . . D 1
C122 C 0.6859(5) 0.5598(6) 0.4333(4) 0.054(5) Uani 0.49(4) 1 d . . P I 1
H12D H 0.668010 0.544750 0.446880 0.065 Uiso 0.2235 1 calc R . P I 1
H12E H 0.688403 0.589690 0.440775 0.065 Uiso 0.2235 1 calc R . P I 1
C123 C 0.7568(5) 0.6573(10) 0.4061(6) 0.092(10) Uani 0.54(4) 1 d . . P H 1
H123 H 0.788529 0.648647 0.423030 0.110 Uiso 0.5062 1 calc R . P H .
C124 C 0.7443(7) 0.6671(13) 0.3632(7) 0.060(10) Uani 0.36(4) 1 d . . P H 1
H124 H 0.765703 0.660106 0.350836 0.072 Uiso 0.36(4) 1 calc R . P H 1
C125 C 0.7332(6) 0.5839(7) 0.3810(4) 0.061(7) Uani 0.50(4) 1 d . . P I 1
H125 H 0.748306 0.594505 0.364276 0.074 Uiso 0.50(4) 1 calc R . P I 1
C126 C 0.7020(4) 0.6863(5) 0.3397(4) 0.054(4) Uiso 0.54(3) 1 d . . P H 1
H126 H 0.694405 0.692463 0.311315 0.065 Uiso 0.54(3) 1 calc R . P H 1
C127 C 0.7454(5) 0.5356(7) 0.4441(5) 0.079(7) Uani 0.50(3) 1 d . . P I 1
H127 H 0.762076 0.510220 0.454164 0.095 Uiso 0.50(3) 1 calc R . P I 1
C128 C 0.7548(6) 0.5871(8) 0.4246(6) 0.111(10) Uani 0.57(3) 1 d . . P I 1
H128 H 0.770793 0.610597 0.440721 0.133 Uiso 0.57(3) 1 calc R . P I 1
C129 C 0.1889(6) 0.5661(5) 0.1407(6) 0.193(7) Uani 1 1 d . . . . .
H12F H 0.160925 0.565112 0.147385 0.289 Uiso 1 1 calc GR . . D 1
H12G H 0.216301 0.553429 0.163429 0.289 Uiso 1 1 calc GR . . D 1
H12H H 0.182114 0.550808 0.114843 0.289 Uiso 1 1 calc GR . . D 1
C130 C 0.6185(4) 0.4044(3) 0.4356(5) 0.094(5) Uani 0.784(18) 1 d . . P C 1
H13A H 0.612950 0.401143 0.460875 0.142 Uiso 0.784(18) 1 calc GR . P C 1
H13B H 0.645613 0.387012 0.437582 0.142 Uiso 0.784(18) 1 calc GR . P C 1
H13C H 0.589918 0.395897 0.411315 0.142 Uiso 0.784(18) 1 calc GR . P C 1
C131 C 0.6586(9) 0.4584(7) 0.4902(7) 0.233(9) Uiso 1 1 d . . . C 1
H13D H 0.683927 0.479450 0.500284 0.349 Uiso 1 1 calc GR . . C 1
H13E H 0.672022 0.431090 0.501111 0.349 Uiso 1 1 calc GR . . C 1
H13F H 0.633630 0.465419 0.499677 0.349 Uiso 1 1 calc GR . . C 1
C132 C 0.6635(8) 0.4042(11) 0.4389(9) 0.054(10) Uani 0.216(18) 1 d . . P C 2
H13G H 0.648960 0.376484 0.433958 0.081 Uiso 0.216(18) 1 calc GR . P C 2
H13H H 0.688212 0.405779 0.467416 0.081 Uiso 0.216(18) 1 calc GR . P C 2
H13I H 0.677906 0.409379 0.419152 0.081 Uiso 0.216(18) 1 calc GR . P C 2
C134 C 0.6178(2) 0.78604(19) 0.23558(19) 0.0084(19) Uiso 0.554(14) 1 d . . P J
1
H134 H 0.609758 0.770514 0.208943 0.010 Uiso 0.554(14) 1 calc R . P J 1
C135 C 0.6296(9) 0.8307(8) 0.2349(8) 0.244(10) Uiso 1 1 d . . . . .
H13J H 0.628276 0.834086 0.206830 0.367 Uiso 1 1 calc DGR . . J 2
H13K H 0.641706 0.856288 0.250881 0.367 Uiso 1 1 calc GR . . J 2
H13L H 0.597418 0.824879 0.233096 0.367 Uiso 1 1 calc GR . . J 2
C136 C 0.6478(5) 0.7807(4) 0.2866(4) 0.045(4) Uiso 0.446(14) 1 d . . P J 2
H136 H 0.664459 0.783227 0.315959 0.054 Uiso 0.446(14) 1 calc R . P J 2
C137 C 0.7010(17) 0.8122(14) 0.2546(15) 0.40(2) Uiso 1 1 d . . . . .
H13M H 0.698585 0.824402 0.229235 0.480 Uiso 1 1 calc DR . . . .
H13N H 0.730590 0.812514 0.278353 0.480 Uiso 1 1 calc R . . . .
C138 C 0.5064(16) 0.6306(14) 0.5207(8) 0.046(11) Uani 0.24(5) 1 d . . P G 2
H138 H 0.528839 0.652564 0.531183 0.055 Uiso 0.24(5) 1 calc R . P G 2
C139 C 0.5155(9) 0.5964(8) 0.5428(5) 0.053(8) Uani 0.36(3) 1 d . . P G 2
H139 H 0.535870 0.597856 0.571651 0.063 Uiso 0.36(3) 1 calc R . P G 2
C140 C 0.4973(10) 0.5594(8) 0.5264(6) 0.034(7) Uiso 0.27(3) 1 d . . P G 2
H140 H 0.510288 0.533407 0.538556 0.041 Uiso 0.27(3) 1 calc R . P G 2
C141 C 0.6957(5) 0.5313(9) 0.4277(4) 0.066(8) Uani 0.51(4) 1 d . . P I 2
H141 H 0.692289 0.509685 0.444666 0.079 Uiso 0.5529 1 calc R . P I 2
C142 C 0.7326(6) 0.5760(7) 0.4483(6) 0.087(8) Uani 0.50(3) 1 d . . P I 2
H142 H 0.734294 0.600218 0.464265 0.105 Uiso 0.50(3) 1 calc R . P I 2
C143 C 0.7685(5) 0.5471(7) 0.4196(5) 0.069(8) Uani 0.43(3) 1 d . . P I 2
H143 H 0.796989 0.531294 0.432649 0.083 Uiso 0.43(3) 1 calc R . P I 2
C144 C 0.7443(5) 0.5544(10) 0.3769(5) 0.073(9) Uani 0.50(4) 1 d . . P I 2
H144 H 0.759651 0.565541 0.360630 0.088 Uiso 0.50(4) 1 calc R . P I 2
C145 C 0.6964(7) 0.5441(12) 0.3601(6) 0.032(8) Uiso 0.33(7) 1 d . . P I 2
C146 C 0.6725(6) 0.5312(13) 0.3847(6) 0.019(9) Uani 0.28(7) 1 d . . P I 2
C147 C 0.6809(9) 0.676(2) 0.3985(6) 0.037(9) Uani 0.42(9) 1 d . . P H 2
C148 C 0.7580(5) 0.6950(9) 0.4170(6) 0.071(9) Uani 0.46(4) 1 d . . P H 2
H148 H 0.790381 0.693318 0.436394 0.086 Uiso 0.46(4) 1 calc R . P H 2
C149 C 0.6993(4) 0.7084(6) 0.3459(4) 0.044(5) Uiso 0.46(3) 1 d . . P H 2
H149 H 0.691766 0.720719 0.319441 0.053 Uiso 0.46(3) 1 calc R . P H 2
C150 C 0.7467(4) 0.7001(12) 0.3735(6) 0.103(11) Uani 0.64(4) 1 d . . P H 2
H150 H 0.771023 0.697816 0.363490 0.123 Uiso 0.64(4) 1 calc R . P H 2
C151 C 0.7219(4) 0.6926(9) 0.4308(5) 0.057(7) Uani 0.48(3) 1 d . . P H 2
H151 H 0.724371 0.700660 0.457515 0.069 Uiso 0.48(3) 1 calc R . P H 2
B1 B 0.4007(2) 0.7722(2) 0.2814(2) 0.0416(14) Uani 1 1 d . . . . .
H1D H 0.386142 0.800225 0.272189 0.050 Uiso 1 1 calc R . . . .
B2 B 0.4460(2) 0.6544(2) 0.1183(2) 0.0452(15) Uani 1 1 d . . . . .
H2C H 0.429435 0.667353 0.090121 0.054 Uiso 1 1 calc R . . . .
B3 B 0.3920(3) 0.5692(2) 0.3855(2) 0.0488(17) Uani 1 1 d . . . . .
H3 H 0.370152 0.554228 0.395508 0.059 Uiso 1 1 calc R . . . .
B4 B 0.4282(2) 0.45501(18) 0.2225(2) 0.0407(14) Uani 1 1 d . . . . .
H4 H 0.415478 0.426068 0.220543 0.049 Uiso 1 1 calc R . . . .
B5 B 0.6675(2) 0.5647(2) 0.2821(2) 0.0512(17) Uani 1 1 d . . . . .
H5A H 0.702284 0.563190 0.288126 0.061 Uiso 1 1 calc R . . . .
B6 B 0.6279(3) 0.6797(3) 0.4458(2) 0.066(2) Uani 1 1 d . . . . .
H6A H 0.658541 0.683575 0.470914 0.079 Uiso 1 1 calc R . . . .
Cl2 Cl 0.47982(5) 0.65491(4) 0.34403(4) 0.0438(3) Uani 1 1 d . . . . .
Cl1 Cl 0.50689(4) 0.57848(4) 0.23639(4) 0.0351(3) Uani 1 1 d . . . . .
O7 O 0.7337(12) 0.8303(10) 0.3843(10) 0.436(17) Uiso 1 1 d D . . . .
H7 H 0.734205 0.812856 0.366727 0.655 Uiso 1 1 calc R . . . .
C133 C 0.7115(10) 0.8119(9) 0.4095(9) 0.275(12) Uiso 1 1 d D . . . .
H13O H 0.679462 0.823649 0.401470 0.413 Uiso 1 1 calc GR . . . .
H13P H 0.730916 0.817791 0.438979 0.413 Uiso 1 1 calc GR . . . .
H13Q H 0.708990 0.781706 0.405131 0.413 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 O1 2.128(3) . ?
Ni1 O4 2.051(4) . ?
Ni1 N2 2.122(4) . ?
Ni1 N5 2.083(5) . ?
Ni1 N13 2.098(4) . ?
Ni1 N16 2.068(5) . ?
Ni2 O3 2.120(4) . ?
Ni2 O5 2.089(4) . ?
Ni2 N3 2.087(5) . ?
Ni2 N11 2.124(5) . ?
Ni2 N18 2.089(5) . ?
Ni2 N22 2.087(5) . ?
Ni3 O2 2.118(4) . ?
Ni3 O6 2.044(5) . ?
Ni3 N7 2.090(4) . ?
Ni3 N26 2.089(5) . ?
Ni3 N28 2.100(5) . ?
Ni3 N33 2.090(5) . ?
Ni4 Cl4 2.183(4) . ?
Ni4 Cl4A 2.295(13) . ?
Ni4 N23 1.974(5) . ?
Ni4 N27 1.958(6) . ?
Ni4 N32 1.980(5) . ?
Ni5 Cl3 2.221(2) . ?
Ni5 Cl3A 2.314(10) . ?
Ni5 N29 1.985(6) . ?
Ni5 N30 1.993(5) . ?
Ni5 N34 1.975(6) . ?
S3AA O6 1.265(8) . ?
S3AA C130 1.769(10) . ?
S3AA C131 1.93(2) . ?
S3AB O6 1.10(3) . ?
S3AB C132 2.11(4) . ?
O4 C113 1.061(10) . ?
O5 C134 1.440(7) . ?
O5 C136 1.234(13) . ?
N1 C1 1.342(7) . ?
N1 C16 1.394(7) . ?
N1 B4 1.532(7) . ?
N2AA C134 1.30(3) . ?
N2AA C135 1.53(3) . ?
N2AA C136 1.38(3) . ?
N2AA C137 1.33(5) . ?
N2 C5 1.326(7) . ?
N2 C36 1.395(7) . ?
N3 C4 1.404(7) . ?
N3 C9 1.324(7) . ?
N4 C9 1.355(7) . ?
N4 C11 1.391(7) . ?
N4 B2 1.536(8) . ?
N5 C3 1.416(7) . ?
N5 C6 1.329(7) . ?
N6 C6 1.343(7) . ?
N6 C14 1.398(7) . ?
N6 B1 1.545(8) . ?
N7 C1 1.319(7) . ?
N7 C21 1.414(7) . ?
N8 C15 1.344(7) . ?
N8 C35 1.391(7) . ?
N8 B5 1.538(8) . ?
N9 C24 1.328(8) . ?
N9 C31 1.391(7) . ?
N9 B1 1.560(8) . ?
N10 C23 1.359(7) . ?
N10 C34 1.390(7) . ?
N10 B1 1.537(8) . ?
N11 C26 1.314(7) . ?
N11 C80 1.404(9) . ?
N12 C5 1.358(7) . ?
N12 C33 1.390(8) . ?
N12 B3 1.550(9) . ?
N13 C17 1.317(7) . ?
N13 C18 1.388(7) . ?
N14 C17 1.353(7) . ?
N14 C22 1.395(7) . ?
N14 B2 1.542(8) . ?
N15 C8 1.330(7) . ?
N15 C27 1.389(7) . ?
N15 B4 1.547(8) . ?
N16 C10 1.323(7) . ?
N16 C12 1.401(7) . ?
N17 C10 1.349(7) . ?
N17 C20 1.398(7) . ?
N17 B4 1.544(8) . ?
N18 C13 1.393(7) . ?
N18 C15 1.319(7) . ?
N19 C7 1.381(7) . ?
N19 C54 1.353(7) . ?
N19 B3 1.528(9) . ?
N20 C46 1.347(7) . ?
N20 C58 1.394(8) . ?
N20 B2 1.549(8) . ?
N21 C28 1.329(8) . ?
N21 C32 1.400(8) . ?
N21 B5 1.546(9) . ?
N22 C23 1.332(7) . ?
N22 C39 1.406(7) . ?
N23 C8 1.324(7) . ?
N23 C19 1.410(8) . ?
N24 C38 1.332(8) . ?
N24 C55 1.389(8) . ?
N24 B3 1.558(7) . ?
N25 C2 1.347(7) . ?
N25 C118 1.431(18) . ?
N25 C145 1.40(2) . ?
N25 B5 1.539(9) . ?
N26 C2 1.316(7) . ?
N26 C110 1.440(14) . ?
N26 C146 1.450(18) . ?
N27 C28 1.329(8) . ?
N27 C41 1.414(8) . ?
N28 C29 1.410(7) . ?
N28 C54 1.325(9) . ?
N29 C24 1.321(8) . ?
N29 C60 1.367(9) . ?
N30 C38 1.317(7) . ?
N30 C93 1.372(9) . ?
N31 C52 1.361(8) . ?
N31 C64 1.382(8) . ?
N31 B6 1.530(10) . ?
N32 C46 1.320(7) . ?
N32 C75 1.417(9) . ?
N33 C52 1.321(8) . ?
N33 C62 1.400(8) . ?
N34 C45 1.319(9) . ?
N34 C89 1.391(8) . ?
N35 C26 1.335(7) . ?
N35 C107 1.309(16) . ?
N35 C147 1.60(4) . ?
N35 B6 1.558(9) . ?
N36 C45 1.348(8) . ?
N36 C92 1.420(10) . ?
N36 B6 1.539(12) . ?
N37 C113 1.297(15) . ?
N37 C121 1.389(18) . ?
N37 C129 1.82(2) . ?
N37A C113 1.373(17) . ?
N37A C129 1.45(2) . ?
C1B C1C 1.41(12) . ?
C1B C1A 1.41(6) . ?
C1F C94 1.45(3) . ?
C1F C100 1.78(4) . ?
C1C C99A 1.47(8) . ?
C1A C92 1.65(4) . ?
C3 C14 1.384(8) . ?
C3 C48 1.407(8) . ?
C4 C11 1.398(8) . ?
C4 C30 1.407(8) . ?
C7 C25 1.410(8) . ?
C7 C29 1.391(9) . ?
C11 C44 1.391(8) . ?
C12 C20 1.402(8) . ?
C12 C37 1.397(8) . ?
C13 C35 1.383(8) . ?
C13 C91 1.401(8) . ?
C14 C53 1.402(9) . ?
C16 C21 1.388(8) . ?
C16 C51 1.393(8) . ?
C18 C22 1.391(8) . ?
C18 C63 1.397(8) . ?
C19 C27 1.397(9) . ?
C19 C79 1.383(9) . ?
C20 C68 1.391(8) . ?
C21 C50 1.395(8) . ?
C22 C71 1.395(8) . ?
C25 C43 1.372(9) . ?
C27 C65 1.375(9) . ?
C29 C40 1.377(9) . ?
C30 C47 1.381(9) . ?
C31 C60 1.376(9) . ?
C31 C78 1.397(9) . ?
C32 C41 1.390(10) . ?
C32 C59 1.388(9) . ?
C33 C36 1.393(8) . ?
C33 C74 1.388(8) . ?
C34 C39 1.398(8) . ?
C34 C42 1.400(8) . ?
C35 C87 1.373(9) . ?
C36 C61 1.397(9) . ?
C37 C72 1.381(9) . ?
C39 C49 1.392(8) . ?
C40 C57 1.391(8) . ?
C41 C82 1.370(10) . ?
C42 C69 1.383(9) . ?
C43 C57 1.391(10) . ?
C44 C56 1.382(9) . ?
C47 C56 1.395(10) . ?
C48 C73 1.364(9) . ?
C49 C77 1.372(10) . ?
C50 C67 1.367(9) . ?
C51 C70 1.392(8) . ?
C53 C83 1.370(9) . ?
C55 C93 1.394(9) . ?
C55 C96 1.411(11) . ?
C58 C75 1.399(9) . ?
C58 C97 1.395(10) . ?
C59 C84 1.361(10) . ?
C60 C108 1.425(9) . ?
C61 C66 1.394(9) . ?
C62 C64 1.405(10) . ?
C62 C94 1.389(9) . ?
C63 C88 1.396(9) . ?
C64 C90 1.385(9) . ?
C65 C85 1.386(9) . ?
C66 C76 1.404(11) . ?
C67 C70 1.403(9) . ?
C68 C86 1.382(10) . ?
C69 C77 1.388(10) . ?
C71 C98 1.358(10) . ?
C72 C86 1.386(11) . ?
C73 C83 1.393(10) . ?
C74 C76 1.376(11) . ?
C75 C105 1.381(10) . ?
C78 C101 1.382(10) . ?
C79 C95 1.389(11) . ?
C80 C107 1.42(2) . ?
C80 C126 1.551(17) . ?
C80 C147 1.47(3) . ?
C80 C149 1.312(15) . ?
C81 C82 1.383(10) . ?
C81 C84 1.372(12) . ?
C85 C95 1.387(12) . ?
C87 C111 1.376(10) . ?
C88 C98 1.420(11) . ?
C89 C92 1.391(13) . ?
C89 C99A 1.20(3) . ?
C89 C99 1.52(3) . ?
C90 C100 1.373(10) . ?
C91 C102 1.366(10) . ?
C92 C103 1.396(11) . ?
C93 C112 1.382(11) . ?
C93 C138 1.68(4) . ?
C94 C109 1.426(12) . ?
C96 C119 1.344(11) . ?
C96 C140 1.56(3) . ?
C97 C116 1.406(11) . ?
C99 C117 1.42(3) . ?
C100 C109 1.348(12) . ?
C101 C106 1.325(13) . ?
C102 C111 1.412(11) . ?
C103 C104 1.43(3) . ?
C104 C117 1.43(5) . ?
C105 C115 1.381(12) . ?
C106 C108 1.410(13) . ?
C107 C120 1.83(5) . ?
C110 C118 1.39(2) . ?
C110 C122 1.46(2) . ?
C112 C114 1.352(17) . ?
C114 C119 1.432(15) . ?
C115 C116 1.401(13) . ?
C118 C125 1.362(19) . ?
C120 C123 1.35(2) . ?
C122 C127 1.88(3) . ?
C123 C124 1.43(3) . ?
C124 C126 1.37(3) . ?
C125 C128 1.40(2) . ?
C127 C128 1.86(3) . ?
C134 C135 1.48(3) . ?
C138 C139 1.31(5) . ?
C139 C140 1.34(3) . ?
C141 C142 1.79(3) . ?
C141 C146 1.38(2) . ?
C142 C143 2.01(3) . ?
C143 C144 1.39(2) . ?
C144 C145 1.38(2) . ?
C145 C146 1.41(3) . ?
C147 C151 1.41(3) . ?
C148 C150 1.43(2) . ?
C148 C151 1.38(2) . ?
C149 C150 1.403(19) . ?
O7 C133 1.451(18) . ?

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
O4 Ni1 O1 178.29(19) . . ?
O4 Ni1 N2 94.24(18) . . ?
O4 Ni1 N5 93.5(2) . . ?
O4 Ni1 N13 94.35(18) . . ?
O4 Ni1 N16 89.9(2) . . ?
N2 Ni1 O1 86.09(15) . . ?
N5 Ni1 O1 88.19(16) . . ?
N5 Ni1 N2 91.59(18) . . ?
N5 Ni1 N13 90.14(17) . . ?
N13 Ni1 O1 85.25(15) . . ?
N13 Ni1 N2 171.11(16) . . ?
N16 Ni1 O1 88.47(16) . . ?
N16 Ni1 N2 88.87(17) . . ?
N16 Ni1 N5 176.59(17) . . ?
N16 Ni1 N13 88.89(17) . . ?
O3 Ni2 N11 87.15(16) . . ?
O5 Ni2 O3 178.90(17) . . ?
O5 Ni2 N11 92.14(18) . . ?
N3 Ni2 O3 88.90(15) . . ?
N3 Ni2 O5 91.84(18) . . ?
N3 Ni2 N11 175.62(17) . . ?
N3 Ni2 N18 88.23(17) . . ?
N18 Ni2 O3 86.19(16) . . ?
N18 Ni2 O5 94.65(17) . . ?
N18 Ni2 N11 89.63(19) . . ?
N22 Ni2 O3 86.52(16) . . ?
N22 Ni2 O5 92.65(17) . . ?
N22 Ni2 N3 90.21(18) . . ?
N22 Ni2 N11 91.42(19) . . ?
N22 Ni2 N18 172.58(17) . . ?
O6 Ni3 O2 179.0(2) . . ?
O6 Ni3 N7 94.7(2) . . ?
O6 Ni3 N26 92.4(2) . . ?
O6 Ni3 N28 90.8(2) . . ?
O6 Ni3 N33 94.4(2) . . ?
N7 Ni3 O2 85.05(16) . . ?
N7 Ni3 N28 89.43(18) . . ?
N26 Ni3 O2 88.56(16) . . ?
N26 Ni3 N7 90.09(19) . . ?
N26 Ni3 N28 176.8(2) . . ?
N26 Ni3 N33 89.3(2) . . ?
N28 Ni3 O2 88.29(17) . . ?
N33 Ni3 O2 85.89(19) . . ?
N33 Ni3 N7 170.9(2) . . ?
N33 Ni3 N28 90.7(2) . . ?
N23 Ni4 Cl4 111.9(3) . . ?
N23 Ni4 Cl4A 134.2(5) . . ?
N23 Ni4 N32 99.6(2) . . ?
N27 Ni4 Cl4 111.84(18) . . ?
N27 Ni4 Cl4A 108.9(5) . . ?
N27 Ni4 N23 101.0(2) . . ?
N27 Ni4 N32 99.1(2) . . ?
N32 Ni4 Cl4 129.3(3) . . ?
N32 Ni4 Cl4A 108.7(6) . . ?
N29 Ni5 Cl3 121.1(2) . . ?
N29 Ni5 Cl3A 144.5(4) . . ?
N29 Ni5 N30 97.5(2) . . ?
N30 Ni5 Cl3 117.92(16) . . ?
N30 Ni5 Cl3A 90.5(4) . . ?
N34 Ni5 Cl3 116.51(17) . . ?
N34 Ni5 Cl3A 113.2(4) . . ?
N34 Ni5 N29 99.3(2) . . ?
N34 Ni5 N30 100.5(2) . . ?
O6 S3AA C130 109.0(5) . . ?
O6 S3AA C131 114.5(8) . . ?
C130 S3AA C131 85.2(9) . . ?
O6 S3AB C132 144(3) . . ?
C113 O4 Ni1 151.8(7) . . ?
C134 O5 Ni2 141.4(4) . . ?
C136 O5 Ni2 137.1(7) . . ?
S3AA O6 Ni3 143.3(5) . . ?
S3AB O6 Ni3 172(2) . . ?
C1 N1 C16 104.6(4) . . ?
C1 N1 B4 129.6(4) . . ?
C16 N1 B4 125.5(4) . . ?
C134 N2AA C135 62.5(16) . . ?
C134 N2AA C137 144(3) . . ?
C136 N2AA C135 105(2) . . ?
C137 N2AA C135 94(3) . . ?
C137 N2AA C136 139(3) . . ?
C5 N2 Ni1 119.5(4) . . ?
C5 N2 C36 104.6(5) . . ?
C36 N2 Ni1 135.9(4) . . ?
C4 N3 Ni2 133.2(4) . . ?
C9 N3 Ni2 123.8(4) . . ?
C9 N3 C4 102.9(5) . . ?
C9 N4 C11 104.7(5) . . ?
C9 N4 B2 126.5(5) . . ?
C11 N4 B2 128.6(5) . . ?
C3 N5 Ni1 133.0(3) . . ?
C6 N5 Ni1 121.5(4) . . ?
C6 N5 C3 103.3(5) . . ?
C6 N6 C14 105.4(4) . . ?
C6 N6 B1 127.7(5) . . ?
C14 N6 B1 126.3(5) . . ?
C1 N7 Ni3 123.3(4) . . ?
C1 N7 C21 103.3(4) . . ?
C21 N7 Ni3 132.9(3) . . ?
C15 N8 C35 104.3(5) . . ?
C15 N8 B5 128.9(5) . . ?
C35 N8 B5 126.7(5) . . ?
C24 N9 C31 104.8(5) . . ?
C24 N9 B1 129.0(5) . . ?
C31 N9 B1 125.9(5) . . ?
C23 N10 C34 105.5(4) . . ?
C23 N10 B1 128.0(4) . . ?
C34 N10 B1 126.4(4) . . ?
C26 N11 Ni2 122.9(4) . . ?
C26 N11 C80 103.4(5) . . ?
C80 N11 Ni2 131.7(4) . . ?
C5 N12 C33 104.7(5) . . ?
C5 N12 B3 128.6(5) . . ?
C33 N12 B3 126.6(5) . . ?
C17 N13 Ni1 123.4(4) . . ?
C17 N13 C18 104.5(5) . . ?
C18 N13 Ni1 132.0(4) . . ?
C17 N14 C22 104.2(5) . . ?
C17 N14 B2 129.3(5) . . ?
C22 N14 B2 126.4(5) . . ?
C8 N15 C27 107.0(5) . . ?
C8 N15 B4 127.1(5) . . ?
C27 N15 B4 125.8(5) . . ?
C10 N16 Ni1 123.4(4) . . ?
C10 N16 C12 104.7(4) . . ?
C12 N16 Ni1 131.6(4) . . ?
C10 N17 C20 106.2(4) . . ?
C10 N17 B4 125.5(4) . . ?
C20 N17 B4 128.2(5) . . ?
C13 N18 Ni2 133.6(4) . . ?
C15 N18 Ni2 122.7(4) . . ?
C15 N18 C13 103.7(5) . . ?
C7 N19 B3 127.6(4) . . ?
C54 N19 C7 105.3(5) . . ?
C54 N19 B3 127.1(5) . . ?
C46 N20 C58 104.9(5) . . ?
C46 N20 B2 129.0(5) . . ?
C58 N20 B2 126.0(5) . . ?
C28 N21 C32 104.8(5) . . ?
C28 N21 B5 130.9(5) . . ?
C32 N21 B5 124.3(5) . . ?
C23 N22 Ni2 121.6(4) . . ?
C23 N22 C39 104.7(5) . . ?
C39 N22 Ni2 133.7(4) . . ?
C8 N23 Ni4 126.1(4) . . ?
C8 N23 C19 104.1(5) . . ?
C19 N23 Ni4 129.6(4) . . ?
C38 N24 C55 104.0(5) . . ?
C38 N24 B3 130.7(5) . . ?
C55 N24 B3 125.1(5) . . ?
C2 N25 C118 104.0(7) . . ?
C2 N25 C145 105.6(10) . . ?
C2 N25 B5 126.9(5) . . ?
C118 N25 B5 127.8(6) . . ?
C145 N25 B5 124.7(9) . . ?
C2 N26 Ni3 122.3(4) . . ?
C2 N26 C110 104.6(7) . . ?
C2 N26 C146 100.7(9) . . ?
C110 N26 Ni3 129.0(11) . . ?
C146 N26 Ni3 136.0(9) . . ?
C28 N27 Ni4 127.7(4) . . ?
C28 N27 C41 103.3(5) . . ?
C41 N27 Ni4 128.6(4) . . ?
C29 N28 Ni3 131.7(5) . . ?
C54 N28 Ni3 121.7(4) . . ?
C54 N28 C29 104.3(5) . . ?
C24 N29 Ni5 128.7(5) . . ?
C24 N29 C60 104.2(5) . . ?
C60 N29 Ni5 127.1(4) . . ?
C38 N30 Ni5 128.9(5) . . ?
C38 N30 C93 104.3(5) . . ?
C93 N30 Ni5 126.8(4) . . ?
C52 N31 C64 104.8(5) . . ?
C52 N31 B6 129.8(5) . . ?
C64 N31 B6 125.4(5) . . ?
C46 N32 Ni4 128.3(4) . . ?
C46 N32 C75 103.9(5) . . ?
C75 N32 Ni4 127.8(4) . . ?
C52 N33 Ni3 121.7(4) . . ?
C52 N33 C62 103.0(5) . . ?
C62 N33 Ni3 135.4(4) . . ?
C45 N34 Ni5 125.6(4) . . ?
C45 N34 C89 105.8(6) . . ?
C89 N34 Ni5 128.4(6) . . ?
C26 N35 C147 106.8(9) . . ?
C26 N35 B6 128.1(5) . . ?
C107 N35 C26 102.2(8) . . ?
C107 N35 B6 128.7(7) . . ?
B6 N35 C147 122.9(12) . . ?
C45 N36 C92 103.2(7) . . ?
C45 N36 B6 129.7(6) . . ?
C92 N36 B6 127.1(6) . . ?
C113 N37 C121 131.3(14) . . ?
C113 N37 C129 94.6(12) . . ?
C121 N37 C129 94.1(12) . . ?
C113 N37A C129 110.5(12) . . ?
C1C C1B C1A 128(4) . . ?
N7 C1 N1 116.1(5) . . ?
C94 C1F C100 98(2) . . ?
C1B C1C C99A 122(4) . . ?
C1B C1A C92 93(3) . . ?
N26 C2 N25 115.4(5) . . ?
C14 C3 N5 109.3(5) . . ?
C14 C3 C48 120.7(5) . . ?
C48 C3 N5 130.0(5) . . ?
N3 C4 C30 129.4(5) . . ?
C11 C4 N3 109.9(5) . . ?
C11 C4 C30 120.7(5) . . ?
N2 C5 N12 114.5(5) . . ?
N5 C6 N6 115.2(5) . . ?
N19 C7 C25 130.7(6) . . ?
N19 C7 C29 107.7(5) . . ?
C29 C7 C25 121.5(6) . . ?
N23 C8 N15 114.3(5) . . ?
N3 C9 N4 115.9(5) . . ?
N16 C10 N17 114.1(5) . . ?
N4 C11 C4 106.5(5) . . ?
C44 C11 N4 131.7(6) . . ?
C44 C11 C4 121.8(6) . . ?
N16 C12 C20 109.2(5) . . ?
C37 C12 N16 130.8(5) . . ?
C37 C12 C20 120.0(5) . . ?
N18 C13 C91 130.1(6) . . ?
C35 C13 N18 109.2(5) . . ?
C35 C13 C91 120.6(5) . . ?
N6 C14 C53 130.6(6) . . ?
C3 C14 N6 106.8(5) . . ?
C3 C14 C53 122.6(5) . . ?
N18 C15 N8 115.6(5) . . ?
C21 C16 N1 107.3(5) . . ?
C21 C16 C51 122.2(5) . . ?
C51 C16 N1 130.4(5) . . ?
N13 C17 N14 115.1(5) . . ?
N13 C18 C22 108.9(5) . . ?
N13 C18 C63 129.6(5) . . ?
C22 C18 C63 121.5(5) . . ?
C27 C19 N23 108.9(5) . . ?
C79 C19 N23 130.4(7) . . ?
C79 C19 C27 120.7(6) . . ?
N17 C20 C12 105.8(5) . . ?
C68 C20 N17 131.6(6) . . ?
C68 C20 C12 122.6(5) . . ?
C16 C21 N7 108.8(5) . . ?
C16 C21 C50 121.1(6) . . ?
C50 C21 N7 130.1(5) . . ?
C18 C22 N14 107.2(5) . . ?
C18 C22 C71 121.2(6) . . ?
C71 C22 N14 131.5(6) . . ?
N22 C23 N10 114.0(5) . . ?
N29 C24 N9 114.8(6) . . ?
C43 C25 C7 116.0(6) . . ?
N11 C26 N35 116.4(5) . . ?
N15 C27 C19 105.7(5) . . ?
C65 C27 N15 131.8(6) . . ?
C65 C27 C19 122.4(6) . . ?
N21 C28 N27 116.1(5) . . ?
C7 C29 N28 108.2(6) . . ?
C40 C29 N28 130.1(6) . . ?
C40 C29 C7 121.7(5) . . ?
C47 C30 C4 117.8(6) . . ?
N9 C31 C78 131.0(6) . . ?
C60 C31 N9 106.5(5) . . ?
C60 C31 C78 122.5(6) . . ?
C41 C32 N21 107.3(5) . . ?
C59 C32 N21 130.4(7) . . ?
C59 C32 C41 122.3(6) . . ?
N12 C33 C36 107.5(5) . . ?
C74 C33 N12 129.8(6) . . ?
C74 C33 C36 122.7(6) . . ?
N10 C34 C39 107.3(5) . . ?
N10 C34 C42 130.9(5) . . ?
C39 C34 C42 121.8(5) . . ?
C13 C35 N8 107.2(5) . . ?
C87 C35 N8 130.3(6) . . ?
C87 C35 C13 122.5(6) . . ?
N2 C36 C61 130.5(5) . . ?
C33 C36 N2 108.6(5) . . ?
C33 C36 C61 120.8(5) . . ?
C72 C37 C12 117.2(6) . . ?
N30 C38 N24 115.8(6) . . ?
C34 C39 N22 108.5(5) . . ?
C49 C39 N22 130.5(6) . . ?
C49 C39 C34 121.0(5) . . ?
C29 C40 C57 116.8(6) . . ?
C32 C41 N27 108.5(6) . . ?
C82 C41 N27 130.6(7) . . ?
C82 C41 C32 120.8(6) . . ?
C69 C42 C34 116.5(6) . . ?
C25 C43 C57 122.4(6) . . ?
C56 C44 C11 116.1(6) . . ?
N34 C45 N36 115.3(6) . . ?
N32 C46 N20 115.6(5) . . ?
C30 C47 C56 120.1(6) . . ?
C73 C48 C3 116.6(6) . . ?
C77 C49 C39 116.5(6) . . ?
C67 C50 C21 117.4(6) . . ?
C70 C51 C16 115.9(5) . . ?
N33 C52 N31 115.9(5) . . ?
C83 C53 C14 115.4(6) . . ?
N28 C54 N19 114.5(5) . . ?
N24 C55 C93 107.2(6) . . ?
N24 C55 C96 130.6(6) . . ?
C93 C55 C96 122.2(6) . . ?
C44 C56 C47 123.5(6) . . ?
C43 C57 C40 121.5(6) . . ?
N20 C58 C75 107.3(6) . . ?
N20 C58 C97 130.6(6) . . ?
C97 C58 C75 122.1(6) . . ?
C84 C59 C32 116.0(7) . . ?
N29 C60 C31 109.7(5) . . ?
N29 C60 C108 130.0(7) . . ?
C31 C60 C108 120.3(7) . . ?
C66 C61 C36 116.7(6) . . ?
N33 C62 C64 109.8(5) . . ?
C94 C62 N33 129.7(6) . . ?
C94 C62 C64 120.4(6) . . ?
C88 C63 C18 117.1(6) . . ?
N31 C64 C62 106.6(5) . . ?
N31 C64 C90 131.9(6) . . ?
C90 C64 C62 121.5(6) . . ?
C27 C65 C85 116.8(7) . . ?
C61 C66 C76 121.5(7) . . ?
C50 C67 C70 121.5(6) . . ?
C86 C68 C20 116.2(7) . . ?
C42 C69 C77 121.0(6) . . ?
C51 C70 C67 121.8(6) . . ?
C98 C71 C22 118.1(7) . . ?
C37 C72 C86 122.0(6) . . ?
C48 C73 C83 122.1(6) . . ?
C76 C74 C33 116.6(6) . . ?
C58 C75 N32 108.2(6) . . ?
C105 C75 N32 129.4(7) . . ?
C105 C75 C58 122.3(7) . . ?
C74 C76 C66 121.8(6) . . ?
C49 C77 C69 123.2(6) . . ?
C101 C78 C31 115.6(7) . . ?
C19 C79 C95 116.8(7) . . ?
N11 C80 C107 103.1(12) . . ?
N11 C80 C126 130.6(7) . . ?
N11 C80 C147 115.1(12) . . ?
C107 C80 C126 126.0(14) . . ?
C149 C80 N11 127.1(8) . . ?
C149 C80 C147 117.7(13) . . ?
C84 C81 C82 122.4(7) . . ?
C41 C82 C81 116.4(8) . . ?
C53 C83 C73 122.6(6) . . ?
C59 C84 C81 122.0(7) . . ?
C65 C85 C95 121.1(7) . . ?
C68 C86 C72 122.0(6) . . ?
C35 C87 C111 117.7(6) . . ?
C63 C88 C98 120.5(6) . . ?
N34 C89 C99 124.9(12) . . ?
C92 C89 N34 107.5(7) . . ?
C92 C89 C99 127.4(11) . . ?
C99A C89 N34 143(2) . . ?
C99A C89 C92 107(3) . . ?
C100 C90 C64 118.4(7) . . ?
C102 C91 C13 116.6(6) . . ?
N36 C92 C1A 106.8(16) . . ?
C89 C92 N36 108.2(6) . . ?
C89 C92 C1A 143.9(16) . . ?
C89 C92 C103 118.8(9) . . ?
C103 C92 N36 133.0(10) . . ?
N30 C93 C55 108.7(5) . . ?
N30 C93 C112 127.8(9) . . ?
N30 C93 C138 138.6(11) . . ?
C55 C93 C138 104.9(16) . . ?
C112 C93 C55 123.1(8) . . ?
C62 C94 C1F 123.8(11) . . ?
C62 C94 C109 115.2(7) . . ?
C85 C95 C79 122.1(6) . . ?
C55 C96 C140 123.0(10) . . ?
C119 C96 C55 113.0(8) . . ?
C58 C97 C116 115.4(8) . . ?
C71 C98 C88 121.7(6) . . ?
C89 C99A C1C 124(5) . . ?
C117 C99 C89 110(3) . . ?
C90 C100 C1F 119.7(10) . . ?
C109 C100 C90 120.1(6) . . ?
C106 C101 C78 123.8(8) . . ?
C91 C102 C111 122.7(6) . . ?
C92 C103 C104 117.8(13) . . ?
C103 C104 C117 122.5(12) . . ?
C115 C105 C75 116.1(8) . . ?
C101 C106 C108 122.3(7) . . ?
N35 C107 C80 110.0(10) . . ?
N35 C107 C120 120(2) . . ?
C80 C107 C120 103(3) . . ?
C106 C108 C60 115.5(8) . . ?
C100 C109 C94 123.5(7) . . ?
N26 C110 C122 129.6(13) . . ?
C118 C110 N26 107.3(14) . . ?
C118 C110 C122 123.1(12) . . ?
C87 C111 C102 119.8(6) . . ?
C114 C112 C93 115.3(10) . . ?
O4 C113 N37 149.6(12) . . ?
O4 C113 N37A 142.6(12) . . ?
C112 C114 C119 121.1(8) . . ?
C105 C115 C116 122.5(8) . . ?
C115 C116 C97 121.6(8) . . ?
C99 C117 C104 124(3) . . ?
C110 C118 N25 107.6(9) . . ?
C125 C118 N25 131.8(13) . . ?
C125 C118 C110 120.6(16) . . ?
C96 C119 C114 125.0(9) . . ?
C123 C120 C107 119.6(18) . . ?
C110 C122 C127 95.1(18) . . ?
C120 C123 C124 121.7(16) . . ?
C126 C124 C123 120.7(19) . . ?
C118 C125 C128 117.3(16) . . ?
C124 C126 C80 121.4(13) . . ?
C128 C127 C122 80.8(11) . . ?
C125 C128 C127 105.1(15) . . ?
O5 C134 C135 127.2(11) . . ?
N2AA C134 O5 99.2(15) . . ?
N2AA C134 C135 66.4(14) . . ?
C134 C135 N2AA 51.1(15) . . ?
O5 C136 N2AA 105.8(16) . . ?
C139 C138 C93 127(2) . . ?
C138 C139 C140 123(2) . . ?
C139 C140 C96 112(2) . . ?
C146 C141 C142 114(2) . . ?
C141 C142 C143 79.2(12) . . ?
C144 C143 C142 107.8(15) . . ?
C145 C144 C143 115.1(16) . . ?
N25 C145 C146 104.7(14) . . ?
C144 C145 N25 130(2) . . ?
C144 C145 C146 122.7(17) . . ?
C141 C146 N26 125.3(16) . . ?
C141 C146 C145 120.5(18) . . ?
C145 C146 N26 109.7(16) . . ?
C80 C147 N35 94(3) . . ?
C151 C147 N35 108(3) . . ?
C151 C147 C80 114(3) . . ?
C151 C148 C150 120.4(12) . . ?
C80 C149 C150 116.6(12) . . ?
C149 C150 C148 119.1(14) . . ?
C148 C151 C147 108(2) . . ?
N6 B1 N9 108.6(4) . . ?
N10 B1 N6 109.6(4) . . ?
N10 B1 N9 108.9(5) . . ?
N4 B2 N14 110.7(5) . . ?
N4 B2 N20 109.6(5) . . ?
N14 B2 N20 107.8(5) . . ?
N12 B3 N24 107.7(5) . . ?
N19 B3 N12 109.5(4) . . ?
N19 B3 N24 109.1(5) . . ?
N1 B4 N15 109.2(5) . . ?
N1 B4 N17 111.0(5) . . ?
N17 B4 N15 109.0(4) . . ?
N8 B5 N21 108.5(5) . . ?
N8 B5 N25 109.8(5) . . ?
N25 B5 N21 108.3(5) . . ?
N31 B6 N35 109.2(6) . . ?
N31 B6 N36 109.3(5) . . ?
N36 B6 N35 108.6(6) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.751
_oxdiff_exptl_absorpt_empirical_full_min 0.527
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_BIF-137
_database_code_depnum_ccdc_archive 'CCDC 2222856'
loop_
_audit_author_name
_audit_author_address
'Hai-Xia Zhang'
;FJIRSM
China
;
_audit_update_record             
;
2022-11-29 deposited with the CCDC.	2023-02-22 downloaded from the CCDC.
;
_audit_creation_date             2022-11-08
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        BIF-137
_chemical_formula_moiety         
'C146 H109 B6 N36 Ni5 O11 S3, 2(Cl) [+ solvent]'
_chemical_formula_sum            'C146 H109 B6 Cl2 N36 Ni5 O11 S3 [+ solvent]'
_chemical_formula_weight         3069.18
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C N O B Ni S Cl'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0150 0.0070 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0070 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3290 0.5400 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0250 0.0140 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni -1.3330 3.2870 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0410 0.0250 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.2920 0.4240 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   30.3280(5)
_cell_length_b                   16.5538(2)
_cell_length_c                   37.8240(7)
_cell_angle_alpha                90
_cell_angle_beta                 109.405(2)
_cell_angle_gamma                90
_cell_volume                     17910.6(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    40344
_cell_measurement_temperature    100
_cell_measurement_theta_max      60.2330
_cell_measurement_theta_min      2.6720
_shelx_estimated_absorpt_T_max   0.616
_shelx_estimated_absorpt_T_min   0.413
_exptl_absorpt_coefficient_mu    3.582
_exptl_absorpt_correction_T_max  0.584
_exptl_absorpt_correction_T_min  0.444
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.112a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellowish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.138
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             6308
_exptl_crystal_preparation       ?
_exptl_crystal_recrystallization_method ?
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0841
_diffrn_reflns_av_unetI/netI     0.0874
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       47
_diffrn_reflns_limit_l_min       -47
_diffrn_reflns_number            135747
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        53.543
_diffrn_reflns_theta_max         56.910
_diffrn_reflns_theta_min         2.153
_diffrn_ambient_temperature      100
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -66.00   5.00   0.50    1.42    --   -0.94 -53.00-174.00  142
  2  ω     28.00  62.00   0.50    1.42    --   -0.94  53.00 -29.00   68
  3  ω    113.00 145.00   0.50    7.00    --   73.38  53.00 -29.00   64
  4  ω      1.00  87.00   0.50    7.00    --   73.38 -53.00-174.00  172
  5  ω   -148.00 -65.00   0.50    7.00    --  -75.26 -53.00-174.00  166
  6  ω    -70.00  -2.00   0.50    7.00    --  -75.26  53.00 -29.00  136
  7  ω     -9.00  72.00   0.50    1.42    --   -0.94  38.00 150.00  162
  8  ω    115.00 145.00   0.50    7.00    --   73.38 125.00-150.00   60
  9  ω     81.00 145.00   0.50    7.00    --   73.38 125.00-180.00  128
 10  ω    -70.00  -1.00   0.50    7.00    --  -75.26  38.00 150.00  138
 11  ω    -99.00 -59.00   0.50    7.00    --  -75.26 -57.00 120.00   80
 12  ω   -136.00-104.00   0.50    7.00    --  -75.26 -99.00 -30.00   64
 13  ω   -147.00-116.00   0.50    7.00    --  -75.26 -57.00 120.00   62
 14  ω   -148.00 -79.00   0.50    7.00    --  -75.26-125.00 -90.00  138
 15  ω   -121.00 -95.00   0.50    7.00    --  -75.26 -99.00 120.00   52
 16  ω   -124.00 -89.00   0.50    7.00    --  -75.26 -99.00 -60.00   70
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0124961000
_diffrn_orient_matrix_UB_12      -0.0056765000
_diffrn_orient_matrix_UB_13      -0.0306979000
_diffrn_orient_matrix_UB_21      0.0358302000
_diffrn_orient_matrix_UB_22      -0.0478059000
_diffrn_orient_matrix_UB_23      0.0185822000
_diffrn_orient_matrix_UB_31      -0.0274480000
_diffrn_orient_matrix_UB_32      -0.0650016000
_diffrn_orient_matrix_UB_33      -0.0110028000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.3405
_diffrn_source                   'micro-focus metaljet'
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                18459
_reflns_number_total             35925
_reflns_odcompleteness_completeness 98.46
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     52.86
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.863
_refine_diff_density_min         -0.574
_refine_diff_density_rms         0.073
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1905
_refine_ls_number_reflns         35925
_refine_ls_number_restraints     48
_refine_ls_R_factor_all          0.1599
_refine_ls_R_factor_gt           0.0899
_refine_ls_restrained_S_all      1.040
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1127P)²+23.0600P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2212
_refine_ls_wR_factor_ref         0.2587
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C143) \\sim Ueq, Uanis(C145) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
Uanis(S2) \\sim Ueq, Uanis(C144) \\sim Ueq, Uanis(C146) \\sim Ueq: with sigma
of 0.001 and sigma for terminal atoms of 0.002
Uanis(O10) \\sim Ueq, Uanis(O6) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
Uanis(O8) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
3. Rigid body (RIGU) restrains
 C143, C145
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
4. Others
 Sof(S4)=1-FVAR(1)
 Sof(S2)=FVAR(1)
 Sof(S5)=1-FVAR(2)
 Sof(S1)=FVAR(2)
 Sof(S3)=1-FVAR(3)
 Sof(S6)=FVAR(3)
5.a Rotating group:
 O1(H1A,H1B), O2(H2A,H2B), O3(H3A,H3B)
5.b Ternary CH refined with riding coordinates:
 B1(H1), B2(H2C), B3(H3C), B4(H4A), B5(H5A), B6(H6A)
5.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C11(H11), C12(H12), C14(H14),
 C19(H19), C20(H20), C21(H21), C22(H22), C30(H30), C31(H31), C35(H35), C39(H39),
  C42(H42), C45(H45), C46(H46), C51(H51), C52(H52), C53(H53), C54(H54),
 C55(H55), C58(H58), C60(H60), C61(H61), C62(H62), C63(H63), C64(H64), C66(H66),
  C67(H67), C70(H70), C71(H71), C72(H72), C73(H73), C74(H74), C76(H76),
 C77(H77), C81(H81), C82(H82), C83(H83), C84(H84), C85(H85), C86(H86), C87(H87),
  C88(H88), C89(H89), C90(H90), C91(H91), C92(H92), C93(H93), C94(H94),
 C95(H95), C96(H96), C98(H98), C99(H99), C100(H100), C101(H101), C102(H102),
 C104(H104), C105(H105), C106(H106), C107(H107), C108(H108), C109(H109),
 C110(H110), C111(H111), C112(H112), C113(H113), C114(H114), C115(H115),
 C116(H116), C117(H117), C118(H118), C119(H119), C120(H120), C121(H121),
 C122(H122), C123(H123), C124(H124), C125(H125), C126(H126), C127(H127),
 C128(H128), C129(H129), C130(H130), C131(H131), C132(H132), C133(H133),
 C134(H134), C135(H135), C136(H136), C137(H137), C138(H138), C139(H139),
 C140(H140)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.60057(3) 0.81341(4) 0.27399(2) 0.0499(2) Uani 1 1 d . . . . .
Ni2 Ni 0.53647(3) 0.40880(4) 0.27572(2) 0.0528(2) Uani 1 1 d . . . . .
Ni3 Ni 0.38335(3) 0.68225(5) 0.15088(2) 0.0520(2) Uani 1 1 d . . . . .
Ni4 Ni 0.61428(3) 0.53991(5) 0.09578(2) 0.0584(2) Uani 1 1 d . . . . .
Ni5 Ni 0.40046(3) 0.72765(6) 0.37167(3) 0.0738(3) Uani 1 1 d . . . . .
S1 S 0.68458(10) 0.92548(17) 0.33391(10) 0.0586(14) Uani 0.535(8) 1 d . . P A 1
S2 S 0.2926(6) 0.7358(11) 0.0769(5) 0.439(8) Uani 0.839(8) 1 d . U P B 1
S3 S 0.5465(2) 0.2140(4) 0.28002(19) 0.067(3) Uiso 0.273(7) 1 d . U P C 2
S4 S 0.2731(4) 0.6820(8) 0.0983(4) 0.083(6) Uani 0.161(8) 1 d . . P B 2
S5 S 0.6818(7) 0.9406(13) 0.3022(5) 0.366(13) Uani 0.465(8) 1 d . . P A 2
S6 S 0.5676(3) 0.2368(6) 0.3172(3) 0.265(4) Uiso 0.727(7) 1 d . . P C 1
O1 O 0.55296(14) 0.7176(2) 0.25349(12) 0.0604(10) Uani 1 1 d . . . . .
H1A H 0.535056 0.727750 0.231055 0.091 Uiso 1 1 d GR . . . .
H1B H 0.533949 0.715476 0.266109 0.091 Uiso 1 1 d GR . . . .
O2 O 0.52128(14) 0.5282(2) 0.25423(12) 0.0613(11) Uani 1 1 d . . . . .
H2A H 0.539396 0.540739 0.241978 0.092 Uiso 1 1 d GR . . . .
H2B H 0.528463 0.561879 0.272437 0.092 Uiso 1 1 d GR . . . .
O3 O 0.44865(13) 0.6624(2) 0.19396(11) 0.0623(11) Uani 1 1 d . . . . .
H3A H 0.461087 0.617015 0.190465 0.093 Uiso 1 1 d GR . . . .
H3B H 0.444364 0.655273 0.215398 0.093 Uiso 1 1 d GR . . . .
O4 O 0.15103(17) 0.9127(3) 0.56233(13) 0.0786(13) Uani 1 1 d . . . . .
O5 O 0.16486(17) 1.0345(3) 0.58496(14) 0.0818(14) Uani 1 1 d . . . . .
O6 O 0.64700(18) 0.9089(3) 0.29400(14) 0.0786(13) Uani 1 1 d . U . . .
O7 O 0.34736(18) 0.7930(3) 0.38391(15) 0.0880(15) Uani 1 1 d . . . . .
O8 O 0.55084(19) 0.2940(3) 0.29570(16) 0.0908(15) Uani 1 1 d . U . . .
O9 O 0.41416(17) 0.7681(3) 0.42588(14) 0.0896(15) Uani 1 1 d . . . . .
O10 O 0.3199(2) 0.7001(3) 0.10911(17) 0.1013(17) Uani 1 1 d . U . . .
O11 O 0.3296(2) 1.0054(5) 0.5182(2) 0.155(3) Uani 1 1 d . . . . .
N1 N 0.68535(15) 0.5663(3) 0.20954(13) 0.0496(11) Uani 1 1 d . . . . .
N2 N 0.68795(14) 0.6157(3) 0.27260(12) 0.0461(11) Uani 1 1 d . . . . .
N3 N 0.56482(15) 0.8354(3) 0.15532(13) 0.0503(11) Uani 1 1 d . . . . .
N4 N 0.65478(15) 0.7269(3) 0.28542(14) 0.0539(12) Uani 1 1 d . . . . .
N5 N 0.65886(14) 0.4754(3) 0.25142(12) 0.0453(10) Uani 1 1 d . . . . .
N6 N 0.59176(17) 0.5541(3) 0.37248(14) 0.0567(12) Uani 1 1 d . . . . .
N7 N 0.59515(17) 0.4158(3) 0.25788(15) 0.0597(13) Uani 1 1 d . . . . .
N8 N 0.34534(15) 0.5165(3) 0.22103(14) 0.0539(12) Uani 1 1 d . . . . .
N9 N 0.46745(16) 0.3663(3) 0.15979(15) 0.0556(12) Uani 1 1 d . . . . .
N10 N 0.59404(16) 0.7867(3) 0.32572(14) 0.0547(12) Uani 1 1 d . . . . .
N11 N 0.39948(17) 0.4506(3) 0.27901(15) 0.0587(13) Uani 1 1 d . . . . .
N12 N 0.59052(16) 0.7059(3) 0.37271(14) 0.0566(12) Uani 1 1 d . . . . .
N13 N 0.53823(17) 0.7513(3) 0.09667(13) 0.0578(12) Uani 1 1 d . . . . .
N14 N 0.49610(16) 0.3662(3) 0.22303(15) 0.0571(13) Uani 1 1 d . . . . .
N15 N 0.43640(16) 0.4758(3) 0.11184(15) 0.0574(13) Uani 1 1 d . . . . .
N16 N 0.47901(15) 0.8244(3) 0.11877(13) 0.0523(12) Uani 1 1 d . . . . .
N17 N 0.34590(17) 0.5630(3) 0.28401(15) 0.0619(13) Uani 1 1 d . . . . .
N18 N 0.39052(16) 0.8660(3) 0.23006(15) 0.0602(13) Uani 1 1 d . . . . .
N19 N 0.47055(16) 0.9305(3) 0.25582(15) 0.0565(12) Uani 1 1 d . . . . .
N20 N 0.57356(15) 0.4530(3) 0.10594(13) 0.0552(12) Uani 1 1 d . . . . .
N21 N 0.53360(18) 0.6273(3) 0.39435(14) 0.0580(12) Uani 1 1 d . . . . .
N22 N 0.40581(16) 0.5947(3) 0.12048(14) 0.0562(12) Uani 1 1 d . . . . .
N23 N 0.54421(16) 0.8932(3) 0.26229(14) 0.0560(12) Uani 1 1 d . . . . .
N24 N 0.35439(16) 0.5913(3) 0.17424(16) 0.0587(13) Uani 1 1 d . . . . .
N25 N 0.41677(16) 0.7712(3) 0.12997(14) 0.0584(13) Uani 1 1 d . . . . .
N26 N 0.65517(15) 0.5724(3) 0.14686(14) 0.0548(12) Uani 1 1 d . . . . .
N27 N 0.56872(17) 0.6324(3) 0.08781(13) 0.0586(13) Uani 1 1 d . . . . .
N28 N 0.47513(18) 0.4190(3) 0.29011(15) 0.0591(13) Uani 1 1 d . . . . .
N29 N 0.59988(17) 0.8253(3) 0.21778(14) 0.0539(12) Uani 1 1 d . . . . .
N30 N 0.37060(17) 0.7671(3) 0.18754(15) 0.0598(13) Uani 1 1 d . . . . .
N31 N 0.50968(15) 0.4005(3) 0.11495(14) 0.0545(12) Uani 1 1 d . . . . .
N32 N 0.42576(17) 0.8981(3) 0.29884(16) 0.0660(14) Uani 1 1 d . . . . .
N33 N 0.45901(19) 0.6598(4) 0.38467(16) 0.0730(15) Uani 1 1 d . . . . .
N34 N 0.36223(18) 0.6646(3) 0.32613(17) 0.0705(15) Uani 1 1 d . . . . .
N35 N 0.42283(17) 0.8203(3) 0.34703(17) 0.0687(15) Uani 1 1 d . . . . .
N36 N 0.57666(18) 0.4579(3) 0.32774(14) 0.0597(13) Uani 1 1 d . . . . .
C1 C 0.65638(18) 0.3977(3) 0.23707(15) 0.0467(13) Uani 1 1 d . . . . .
C2 C 0.42636(19) 0.5283(4) 0.13547(17) 0.0526(14) Uani 1 1 d . . . . .
H2 H 0.433893 0.517245 0.161452 0.063 Uiso 1 1 calc R . . . .
C3 C 0.56066(19) 0.8199(3) 0.18873(16) 0.0489(13) Uani 1 1 d . . . . .
H3 H 0.531598 0.806053 0.191514 0.059 Uiso 1 1 calc R . . . .
C4 C 0.36025(19) 0.5864(3) 0.21034(19) 0.0572(16) Uani 1 1 d . . . . .
H4 H 0.373887 0.628664 0.227472 0.069 Uiso 1 1 calc R . . . .
C5 C 0.65229(18) 0.5424(3) 0.17806(15) 0.0481(13) Uani 1 1 d . . . . .
H5 H 0.628219 0.505918 0.178300 0.058 Uiso 1 1 calc R . . . .
C6 C 0.65503(19) 0.6729(3) 0.26011(17) 0.0505(14) Uani 1 1 d . . . . .
H6 H 0.633794 0.674094 0.235145 0.061 Uiso 1 1 calc R . . . .
C7 C 0.4395(2) 0.3137(3) 0.1726(2) 0.0596(17) Uani 1 1 d . . . . .
C8 C 0.7131(2) 0.6191(3) 0.19737(18) 0.0561(15) Uani 1 1 d . . . . .
C9 C 0.7122(2) 0.6342(4) 0.30936(17) 0.0548(14) Uani 1 1 d . . . . .
C10 C 0.69405(19) 0.6224(4) 0.15846(17) 0.0533(14) Uani 1 1 d . . . . .
C11 C 0.4042(2) 0.8141(3) 0.20879(18) 0.0556(15) Uani 1 1 d . . . . .
H11 H 0.435562 0.811123 0.208923 0.067 Uiso 1 1 calc R . . . .
C12 C 0.6214(2) 0.4807(3) 0.26333(17) 0.0540(14) Uani 1 1 d . . . . .
H12 H 0.614689 0.527984 0.274805 0.065 Uiso 1 1 calc R . . . .
C13 C 0.6118(2) 0.8540(3) 0.16317(19) 0.0572(15) Uani 1 1 d . . . . .
C14 C 0.50624(19) 0.8793(3) 0.27075(17) 0.0540(14) Uani 1 1 d . . . . .
H14 H 0.504169 0.835767 0.286473 0.065 Uiso 1 1 calc R . . . .
C15 C 0.62301(19) 0.4529(4) 0.35022(19) 0.0579(16) Uani 1 1 d . . . . .
C16 C 0.3330(2) 0.5171(4) 0.15924(19) 0.0599(16) Uani 1 1 d . . . . .
C17 C 0.4200(2) 0.5146(4) 0.07766(19) 0.0612(16) Uani 1 1 d . . . . .
C18 C 0.6338(2) 0.8467(3) 0.20155(18) 0.0524(14) Uani 1 1 d . . . . .
C19 C 0.4998(2) 0.3931(3) 0.19168(18) 0.0557(15) Uani 1 1 d . . . . .
H19 H 0.523799 0.429485 0.191307 0.067 Uiso 1 1 calc R . . . .
C20 C 0.56783(19) 0.6900(4) 0.11176(17) 0.0536(14) Uani 1 1 d . . . . .
H20 H 0.586523 0.688455 0.137486 0.064 Uiso 1 1 calc R . . . .
C21 C 0.4377(2) 0.4547(3) 0.26785(18) 0.0567(15) Uani 1 1 d . . . . .
H21 H 0.437287 0.481619 0.245544 0.068 Uiso 1 1 calc R . . . .
C22 C 0.5925(2) 0.7130(4) 0.33757(17) 0.0548(15) Uani 1 1 d . . . . .
H22 H 0.592807 0.667248 0.322509 0.066 Uiso 1 1 calc R . . . .
C23 C 0.6913(2) 0.7035(4) 0.31776(19) 0.0573(15) Uani 1 1 d . . . . .
C24 C 0.53889(19) 0.3361(4) 0.11381(16) 0.0551(15) Uani 1 1 d . . . . .
C25 C 0.59241(19) 0.8349(4) 0.35562(18) 0.0571(15) Uani 1 1 d . . . . .
C26 C 0.61652(19) 0.3606(3) 0.24026(16) 0.0505(14) Uani 1 1 d . . . . .
C27 C 0.4574(2) 0.3146(3) 0.2114(2) 0.0581(16) Uani 1 1 d . . . . .
C28 C 0.5908(2) 0.7843(4) 0.38516(17) 0.0570(15) Uani 1 1 d . . . . .
C29 C 0.5179(2) 0.7308(5) 0.05964(18) 0.0699(18) Uani 1 1 d . . . . .
C30 C 0.5599(2) 0.5194(4) 0.34242(17) 0.0558(15) Uani 1 1 d . . . . .
H30 H 0.528320 0.537083 0.332591 0.067 Uiso 1 1 calc R . . . .
C31 C 0.4978(2) 0.6762(4) 0.37769(18) 0.0639(17) Uani 1 1 d . . . . .
H31 H 0.500128 0.719669 0.361976 0.077 Uiso 1 1 calc R . . . .
C32 C 0.3041(2) 0.6024(4) 0.2801(2) 0.0697(18) Uani 1 1 d . . . . .
C33 C 0.3436(2) 0.8519(4) 0.2222(2) 0.0683(18) Uani 1 1 d . . . . .
C34 C 0.4875(2) 0.9837(3) 0.23498(19) 0.0609(16) Uani 1 1 d . . . . .
C35 C 0.4582(2) 0.7585(4) 0.12658(17) 0.0582(15) Uani 1 1 d . . . . .
H35 H 0.472194 0.706476 0.129464 0.070 Uiso 1 1 calc R . . . .
C36 C 0.6331(2) 0.5115(4) 0.3779(2) 0.0624(16) Uani 1 1 d . . . . .
C37 C 0.4479(2) 0.8879(4) 0.11650(18) 0.0634(16) Uani 1 1 d . . . . .
C38 C 0.32802(19) 0.4717(4) 0.18841(19) 0.0584(16) Uani 1 1 d . . . . .
C39 C 0.4141(2) 0.8265(4) 0.3110(2) 0.0660(18) Uani 1 1 d . . . . .
H39 H 0.400459 0.783568 0.294265 0.079 Uiso 1 1 calc R . . . .
C40 C 0.4014(2) 0.5889(4) 0.08305(18) 0.0581(15) Uani 1 1 d . . . . .
C41 C 0.4093(2) 0.8541(4) 0.12344(19) 0.0642(17) Uani 1 1 d . . . . .
C42 C 0.5328(2) 0.4668(4) 0.11075(17) 0.0585(15) Uani 1 1 d . . . . .
H42 H 0.520865 0.519687 0.111186 0.070 Uiso 1 1 calc R . . . .
C43 C 0.5782(2) 0.3690(4) 0.10819(16) 0.0541(14) Uani 1 1 d . . . . .
C44 C 0.5333(2) 0.9611(3) 0.23926(19) 0.0604(16) Uani 1 1 d . . . . .
C45 C 0.6845(2) 0.3582(4) 0.21997(16) 0.0541(14) Uani 1 1 d . . . . .
H45 H 0.711565 0.383236 0.217600 0.065 Uiso 1 1 calc R . . . .
C46 C 0.3787(2) 0.6028(4) 0.31160(19) 0.0638(17) Uani 1 1 d . . . . .
H46 H 0.410813 0.588120 0.319948 0.077 Uiso 1 1 calc R . . . .
C47 C 0.1753(3) 0.9777(5) 0.56751(18) 0.0737(19) Uani 1 1 d . . . . .
C48 C 0.4371(2) 0.2680(4) 0.2333(2) 0.078(2) Uani 1 1 d . . . . .
C49 C 0.3310(2) 0.7888(4) 0.1963(2) 0.0655(17) Uani 1 1 d . . . . .
C50 C 0.4616(2) 0.3875(4) 0.31933(19) 0.0637(17) Uani 1 1 d . . . . .
C51 C 0.5910(2) 0.9191(4) 0.3599(2) 0.0730(19) Uani 1 1 d . . . . .
H51 H 0.591616 0.954628 0.340323 0.088 Uiso 1 1 calc R . . . .
C52 C 0.7150(3) 0.6699(4) 0.1384(2) 0.0723(19) Uani 1 1 d . . . . .
H52 H 0.702508 0.673537 0.111887 0.087 Uiso 1 1 calc R . . . .
C53 C 0.5331(2) 0.2541(4) 0.11589(19) 0.0695(18) Uani 1 1 d . . . . .
H53 H 0.505786 0.232443 0.119385 0.083 Uiso 1 1 calc R . . . .
C54 C 0.3192(2) 0.4874(4) 0.1227(2) 0.0678(17) Uani 1 1 d . . . . .
H54 H 0.322505 0.518355 0.102596 0.081 Uiso 1 1 calc R . . . .
C55 C 0.6138(2) 0.3185(5) 0.10540(18) 0.0684(18) Uani 1 1 d . . . . .
H55 H 0.641354 0.339719 0.102303 0.082 Uiso 1 1 calc R . . . .
C56 C 0.3149(2) 0.6659(4) 0.3059(2) 0.0714(19) Uani 1 1 d . . . . .
C57 C 0.2155(2) 0.9839(5) 0.55352(18) 0.0724(19) Uani 1 1 d . . . . .
C58 C 0.6716(2) 0.2818(4) 0.20672(19) 0.0691(18) Uani 1 1 d . . . . .
H58 H 0.690088 0.253500 0.194848 0.083 Uiso 1 1 calc R . . . .
C59 C 0.4146(2) 0.4068(4) 0.3120(2) 0.0669(18) Uani 1 1 d . . . . .
C60 C 0.6037(2) 0.2841(4) 0.22656(19) 0.0648(17) Uani 1 1 d . . . . .
H60 H 0.576221 0.259446 0.228302 0.078 Uiso 1 1 calc R . . . .
C61 C 0.4011(2) 0.2677(4) 0.1525(2) 0.076(2) Uani 1 1 d . . . . .
H61 H 0.388960 0.267628 0.125891 0.091 Uiso 1 1 calc R . . . .
C62 C 0.6361(2) 0.8762(4) 0.1392(2) 0.0715(18) Uani 1 1 d . . . . .
H62 H 0.620916 0.882003 0.112993 0.086 Uiso 1 1 calc R . . . .
C63 C 0.7500(2) 0.5986(4) 0.3358(2) 0.0716(18) Uani 1 1 d . . . . .
H63 H 0.764385 0.552045 0.329778 0.086 Uiso 1 1 calc R . . . .
C64 C 0.7545(3) 0.7113(4) 0.1583(2) 0.083(2) Uani 1 1 d . . . . .
H64 H 0.769876 0.743384 0.145121 0.100 Uiso 1 1 calc R . . . .
C65 C 0.5364(2) 0.6570(5) 0.05410(19) 0.0695(18) Uani 1 1 d . . . . .
C66 C 0.3002(2) 0.4100(5) 0.1172(2) 0.080(2) Uani 1 1 d . . . . .
H66 H 0.291318 0.386551 0.092891 0.096 Uiso 1 1 calc R . . . .
C67 C 0.6833(3) 0.8891(5) 0.1557(2) 0.082(2) Uani 1 1 d . . . . .
H67 H 0.701182 0.905639 0.140587 0.099 Uiso 1 1 calc R . . . .
C68 C 0.4438(2) 0.9423(5) 0.3323(2) 0.078(2) Uani 1 1 d . . . . .
C69 C 0.3753(3) 0.8014(5) 0.4168(2) 0.078(2) Uani 1 1 d . . . . .
C70 C 0.5593(3) 1.0046(4) 0.2217(2) 0.078(2) Uani 1 1 d . . . . .
H70 H 0.590641 0.990251 0.224550 0.093 Uiso 1 1 calc R . . . .
C71 C 0.4210(3) 0.4916(5) 0.0423(2) 0.084(2) Uani 1 1 d . . . . .
H71 H 0.433869 0.441442 0.038328 0.101 Uiso 1 1 calc R . . . .
C72 C 0.6320(2) 0.2442(4) 0.2102(2) 0.0719(19) Uani 1 1 d . . . . .
H72 H 0.624352 0.190715 0.201145 0.086 Uiso 1 1 calc R . . . .
C73 C 0.3080(2) 0.3952(4) 0.1818(2) 0.0749(19) Uani 1 1 d . . . . .
H73 H 0.304287 0.363897 0.201670 0.090 Uiso 1 1 calc R . . . .
C74 C 0.7056(2) 0.8787(4) 0.1941(2) 0.080(2) Uani 1 1 d . . . . .
H74 H 0.738536 0.885895 0.204352 0.096 Uiso 1 1 calc R . . . .
C75 C 0.5169(3) 0.5734(4) 0.4151(2) 0.0722(18) Uani 1 1 d . . . . .
C76 C 0.6579(2) 0.4008(4) 0.3478(2) 0.080(2) Uani 1 1 d . . . . .
H76 H 0.651389 0.359515 0.329299 0.096 Uiso 1 1 calc R . . . .
C77 C 0.3981(3) 0.2224(4) 0.2126(3) 0.088(2) Uani 1 1 d . . . . .
H77 H 0.382522 0.190804 0.225764 0.105 Uiso 1 1 calc R . . . .
C78 C 0.4706(3) 0.5933(5) 0.4086(2) 0.080(2) Uani 1 1 d . . . . .
C79 C 0.3626(3) 0.8543(5) 0.4441(2) 0.079(2) Uani 1 1 d . . . . .
C80 C 0.4425(2) 0.8951(5) 0.3620(2) 0.074(2) Uani 1 1 d . . . . .
C81 C 0.6070(3) 0.2370(5) 0.1073(2) 0.080(2) Uani 1 1 d . . . . .
H81 H 0.630197 0.200935 0.104840 0.096 Uiso 1 1 calc R . . . .
C82 C 0.3827(2) 0.6421(5) 0.0537(2) 0.081(2) Uani 1 1 d . . . . .
H82 H 0.368978 0.691610 0.057309 0.097 Uiso 1 1 calc R . . . .
C83 C 0.6814(2) 0.8584(4) 0.2173(2) 0.0715(18) Uani 1 1 d . . . . .
H83 H 0.696767 0.852489 0.243467 0.086 Uiso 1 1 calc R . . . .
C84 C 0.4506(3) 0.9689(5) 0.1094(3) 0.095(3) Uani 1 1 d . . . . .
H84 H 0.477027 0.991152 0.104797 0.114 Uiso 1 1 calc R . . . .
C85 C 0.5671(3) 0.2054(5) 0.1128(2) 0.078(2) Uani 1 1 d . . . . .
H85 H 0.563907 0.148553 0.114441 0.094 Uiso 1 1 calc R . . . .
C86 C 0.7073(3) 0.7348(5) 0.3541(2) 0.084(2) Uani 1 1 d . . . . .
H86 H 0.692454 0.779915 0.360818 0.101 Uiso 1 1 calc R . . . .
C87 C 0.2942(3) 0.3669(5) 0.1465(3) 0.087(2) Uani 1 1 d . . . . .
H87 H 0.279765 0.315238 0.141498 0.104 Uiso 1 1 calc R . . . .
C88 C 0.3720(2) 0.9030(5) 0.1235(2) 0.089(2) Uani 1 1 d . . . . .
H88 H 0.345504 0.881334 0.128336 0.107 Uiso 1 1 calc R . . . .
C89 C 0.5887(3) 0.8145(5) 0.4185(2) 0.082(2) Uani 1 1 d . . . . .
H89 H 0.587694 0.779917 0.438296 0.098 Uiso 1 1 calc R . . . .
C90 C 0.4656(3) 1.0494(4) 0.2135(2) 0.084(2) Uani 1 1 d . . . . .
H90 H 0.434381 1.064417 0.210762 0.101 Uiso 1 1 calc R . . . .
C91 C 0.7527(2) 0.6625(4) 0.2179(2) 0.077(2) Uani 1 1 d . . . . .
H91 H 0.764938 0.660702 0.244457 0.093 Uiso 1 1 calc R . . . .
C92 C 0.4853(3) 0.7691(6) 0.0298(2) 0.093(2) Uani 1 1 d . . . . .
H92 H 0.471874 0.819192 0.033186 0.112 Uiso 1 1 calc R . . . .
C93 C 0.3114(3) 0.8859(5) 0.2372(3) 0.098(3) Uani 1 1 d . . . . .
H93 H 0.319713 0.927603 0.255441 0.118 Uiso 1 1 calc R . . . .
C94 C 0.2409(3) 1.0529(5) 0.5582(2) 0.090(2) Uani 1 1 d . . . . .
H94 H 0.232212 1.098180 0.569821 0.108 Uiso 1 1 calc R . . . .
C95 C 0.3817(3) 0.2214(4) 0.1745(3) 0.093(3) Uani 1 1 d . . . . .
H95 H 0.355833 0.187629 0.162278 0.111 Uiso 1 1 calc R . . . .
C96 C 0.7729(3) 0.7080(4) 0.1972(2) 0.085(2) Uani 1 1 d . . . . .
H96 H 0.800239 0.738150 0.209731 0.102 Uiso 1 1 calc R . . . .
C97 C 0.3390(3) 0.9530(6) 0.4930(3) 0.109(3) Uani 1 1 d . . . . .
C98 C 0.2591(3) 0.5864(5) 0.2574(3) 0.096(3) Uani 1 1 d . . . . .
H98 H 0.252173 0.543003 0.239946 0.116 Uiso 1 1 calc R . . . .
C99 C 0.5888(3) 0.9486(5) 0.3932(3) 0.104(3) Uani 1 1 d . . . . .
H99 H 0.587665 1.005323 0.396567 0.125 Uiso 1 1 calc R . . . .
C100 C 0.5379(3) 1.0691(5) 0.2001(3) 0.098(3) Uani 1 1 d . . . . .
H100 H 0.554573 1.099346 0.187335 0.118 Uiso 1 1 calc R . . . .
C101 C 0.3848(3) 0.6206(6) 0.0188(2) 0.104(3) Uani 1 1 d . . . . .
H101 H 0.374184 0.657086 -0.001666 0.124 Uiso 1 1 calc R . . . .
C102 C 0.2793(3) 1.0584(6) 0.5462(2) 0.099(3) Uani 1 1 d . . . . .
H102 H 0.297471 1.106457 0.550416 0.119 Uiso 1 1 calc R . . . .
C103 C 0.2906(3) 0.9953(6) 0.5287(2) 0.107(3) Uani 1 1 d . . . . .
C104 C 0.3815(3) 0.9184(6) 0.5041(2) 0.113(3) Uani 1 1 d . . . . .
H104 H 0.403051 0.928876 0.528409 0.136 Uiso 1 1 calc R . . . .
C105 C 0.6769(3) 0.5210(5) 0.4037(3) 0.094(2) Uani 1 1 d . . . . .
H105 H 0.683299 0.561241 0.422582 0.113 Uiso 1 1 calc R . . . .
C106 C 0.4867(3) 0.3461(5) 0.3510(2) 0.093(2) Uani 1 1 d . . . . .
H106 H 0.518992 0.335058 0.356549 0.111 Uiso 1 1 calc R . . . .
C107 C 0.5227(3) 0.6204(6) 0.0195(2) 0.096(3) Uani 1 1 d . . . . .
H107 H 0.535034 0.569386 0.016068 0.116 Uiso 1 1 calc R . . . .
C108 C 0.7663(3) 0.6317(6) 0.3707(2) 0.095(3) Uani 1 1 d . . . . .
H108 H 0.792679 0.608610 0.389154 0.114 Uiso 1 1 calc R . . . .
C109 C 0.2862(2) 0.7588(5) 0.1838(3) 0.090(2) Uani 1 1 d . . . . .
H109 H 0.277400 0.716580 0.165865 0.108 Uiso 1 1 calc R . . . .
C110 C 0.2799(3) 0.7153(5) 0.3095(3) 0.105(3) Uani 1 1 d . . . . .
H110 H 0.286475 0.759422 0.326564 0.126 Uiso 1 1 calc R . . . .
C111 C 0.3910(3) 0.3830(6) 0.3365(3) 0.107(3) Uani 1 1 d . . . . .
H111 H 0.359259 0.397093 0.332115 0.128 Uiso 1 1 calc R . . . .
C112 C 0.4027(3) 0.5448(6) 0.0139(2) 0.101(3) Uani 1 1 d . . . . .
H112 H 0.401851 0.529905 -0.010537 0.121 Uiso 1 1 calc R . . . .
C113 C 0.3938(3) 0.8662(6) 0.4792(3) 0.107(3) Uani 1 1 d . . . . .
H113 H 0.423344 0.839969 0.486845 0.129 Uiso 1 1 calc R . . . .
C114 C 0.5883(3) 0.8974(5) 0.4217(3) 0.102(3) Uani 1 1 d . . . . .
H114 H 0.587658 0.920202 0.444613 0.122 Uiso 1 1 calc R . . . .
C115 C 0.7448(3) 0.6987(6) 0.3795(2) 0.103(3) Uani 1 1 d . . . . .
H115 H 0.756583 0.720232 0.404150 0.123 Uiso 1 1 calc R . . . .
C116 C 0.4582(3) 0.9216(6) 0.3980(2) 0.099(3) Uani 1 1 d . . . . .
H116 H 0.457863 0.888416 0.418424 0.119 Uiso 1 1 calc R . . . .
C117 C 0.2350(3) 0.6972(5) 0.2871(3) 0.122(4) Uani 1 1 d . . . . .
H117 H 0.209895 0.728299 0.289746 0.147 Uiso 1 1 calc R . . . .
C118 C 0.4605(3) 1.0206(5) 0.3372(3) 0.107(3) Uani 1 1 d . . . . .
H118 H 0.461272 1.052882 0.316627 0.128 Uiso 1 1 calc R . . . .
C119 C 0.7014(3) 0.4111(5) 0.3728(3) 0.107(3) Uani 1 1 d . . . . .
H119 H 0.726043 0.377374 0.371219 0.128 Uiso 1 1 calc R . . . .
C120 C 0.4921(3) 1.0916(5) 0.1963(3) 0.107(3) Uani 1 1 d . . . . .
H120 H 0.478812 1.137279 0.181330 0.129 Uiso 1 1 calc R . . . .
C121 C 0.4728(4) 0.7334(8) -0.0045(3) 0.124(4) Uani 1 1 d . . . . .
H121 H 0.451219 0.759922 -0.025419 0.149 Uiso 1 1 calc R . . . .
C122 C 0.4909(4) 0.6590(8) -0.0097(2) 0.120(3) Uani 1 1 d . . . . .
H122 H 0.481078 0.634865 -0.033830 0.143 Uiso 1 1 calc R . . . .
C123 C 0.2674(3) 0.8547(6) 0.2236(3) 0.127(4) Uani 1 1 d . . . . .
H123 H 0.244000 0.877597 0.232212 0.153 Uiso 1 1 calc R . . . .
C124 C 0.7111(3) 0.4698(6) 0.4009(3) 0.116(3) Uani 1 1 d . . . . .
H124 H 0.741890 0.474236 0.418322 0.139 Uiso 1 1 calc R . . . .
C125 C 0.5376(3) 0.5089(5) 0.4375(3) 0.104(3) Uani 1 1 d . . . . .
H125 H 0.569286 0.494488 0.441689 0.124 Uiso 1 1 calc R . . . .
C126 C 0.2273(3) 0.9196(7) 0.5362(3) 0.138(4) Uani 1 1 d . . . . .
H126 H 0.209679 0.871041 0.532580 0.165 Uiso 1 1 calc R . . . .
C127 C 0.4161(4) 0.3387(7) 0.3668(3) 0.138(4) Uani 1 1 d . . . . .
H127 H 0.400766 0.319189 0.383292 0.166 Uiso 1 1 calc R . . . .
C128 C 0.2660(4) 0.9259(7) 0.5239(4) 0.157(5) Uani 1 1 d . . . . .
H128 H 0.274847 0.881069 0.512098 0.189 Uiso 1 1 calc R . . . .
C129 C 0.3750(3) 0.9834(6) 0.1165(3) 0.122(3) Uani 1 1 d . . . . .
H129 H 0.350139 1.018329 0.116519 0.147 Uiso 1 1 calc R . . . .
C130 C 0.4751(4) 1.0013(9) 0.4031(4) 0.138(4) Uani 1 1 d . . . . .
H130 H 0.486182 1.022730 0.427765 0.165 Uiso 1 1 calc R . . . .
C131 C 0.4137(4) 1.0153(5) 0.1091(3) 0.118(3) Uani 1 1 d . . . . .
H131 H 0.414236 1.071348 0.103796 0.141 Uiso 1 1 calc R . . . .
C132 C 0.2249(3) 0.6357(6) 0.2610(3) 0.123(4) Uani 1 1 d . . . . .
H132 H 0.193542 0.627528 0.245292 0.148 Uiso 1 1 calc R . . . .
C133 C 0.4432(4) 0.5502(7) 0.4255(3) 0.127(4) Uani 1 1 d . . . . .
H133 H 0.411573 0.564032 0.421909 0.152 Uiso 1 1 calc R . . . .
C134 C 0.2549(3) 0.7928(6) 0.1986(3) 0.121(4) Uani 1 1 d . . . . .
H134 H 0.223802 0.772673 0.191171 0.145 Uiso 1 1 calc R . . . .
C135 C 0.4761(4) 1.0495(7) 0.3737(4) 0.136(4) Uani 1 1 d . . . . .
H135 H 0.487606 1.103158 0.378529 0.163 Uiso 1 1 calc R . . . .
C136 C 0.4628(4) 0.3208(7) 0.3747(3) 0.131(4) Uani 1 1 d . . . . .
H136 H 0.478853 0.290829 0.396597 0.157 Uiso 1 1 calc R . . . .
C137 C 0.3094(3) 0.9425(8) 0.4587(3) 0.153(5) Uani 1 1 d . . . . .
H137 H 0.280261 0.970016 0.451035 0.184 Uiso 1 1 calc R . . . .
C138 C 0.3206(3) 0.8918(7) 0.4338(3) 0.138(4) Uani 1 1 d . . . . .
H138 H 0.298710 0.883354 0.409427 0.165 Uiso 1 1 calc R . . . .
C139 C 0.4647(5) 0.4877(9) 0.4473(4) 0.173(6) Uani 1 1 d . . . . .
H139 H 0.447311 0.456336 0.459120 0.207 Uiso 1 1 calc R . . . .
C140 C 0.5105(5) 0.4672(7) 0.4533(4) 0.158(5) Uani 1 1 d . . . . .
H140 H 0.523609 0.422451 0.469047 0.190 Uiso 1 1 calc R . . . .
C141 C 0.7392(5) 0.9270(8) 0.3313(4) 0.172(5) Uani 1 1 d . . . . .
C142 C 0.6890(4) 1.0258(7) 0.3430(3) 0.153(5) Uani 1 1 d . . . . .
C143 C 0.5320(9) 0.1397(17) 0.3064(8) 0.305(10) Uani 1 1 d . U . . .
C144 C 0.2477(10) 0.6716(18) 0.0418(8) 0.325(11) Uani 1 1 d . U . . .
C145 C 0.5990(9) 0.1696(16) 0.3034(7) 0.288(10) Uani 1 1 d . U . . .
C146 C 0.2322(14) 0.789(2) 0.0723(11) 0.396(14) Uani 1 1 d . U . . .
B1 B 0.6939(2) 0.5407(4) 0.25019(18) 0.0490(15) Uani 1 1 d . . . . .
H1 H 0.726447 0.519207 0.261272 0.059 Uiso 1 1 calc R . . . .
B2 B 0.5842(2) 0.6289(4) 0.3933(2) 0.0586(18) Uani 1 1 d . . . . .
H2C H 0.606954 0.628892 0.419478 0.070 Uiso 1 1 calc R . . . .
B3 B 0.3516(2) 0.4887(4) 0.2613(2) 0.0596(19) Uani 1 1 d . . . . .
H3C H 0.326946 0.448041 0.260589 0.072 Uiso 1 1 calc R . . . .
B4 B 0.5285(3) 0.8294(5) 0.1163(2) 0.0614(19) Uani 1 1 d . . . . .
H4A H 0.530787 0.877938 0.101325 0.074 Uiso 1 1 calc R . . . .
B5 B 0.4215(3) 0.9268(4) 0.2597(2) 0.066(2) Uani 1 1 d . . . . .
H5A H 0.406826 0.981617 0.255257 0.079 Uiso 1 1 calc R . . . .
B6 B 0.4610(2) 0.3929(4) 0.1200(2) 0.0562(18) Uani 1 1 d . . . . .
H6A H 0.441831 0.351964 0.101929 0.067 Uiso 1 1 calc R . . . .
Cl2 Cl 0.47061(5) 0.66634(9) 0.28023(4) 0.0589(4) Uani 1 1 d . . . . .
Cl1 Cl 0.54309(5) 0.60201(9) 0.18663(4) 0.0563(4) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 O1 2.111(4) . ?
Ni1 O6 2.084(5) . ?
Ni1 N4 2.114(5) . ?
Ni1 N10 2.079(5) . ?
Ni1 N23 2.088(5) . ?
Ni1 N29 2.128(5) . ?
Ni2 O2 2.129(4) . ?
Ni2 O8 2.038(6) . ?
Ni2 N7 2.106(5) . ?
Ni2 N14 2.085(5) . ?
Ni2 N28 2.112(5) . ?
Ni2 N36 2.103(5) . ?
Ni3 O3 2.131(4) . ?
Ni3 O10 2.065(6) . ?
Ni3 N22 2.099(5) . ?
Ni3 N24 2.083(5) . ?
Ni3 N25 2.086(5) . ?
Ni3 N30 2.098(5) . ?
Ni4 O4 2.096(4) 4_675 ?
Ni4 O5 2.111(4) 4_675 ?
Ni4 N20 2.014(5) . ?
Ni4 N26 1.992(5) . ?
Ni4 N27 2.017(5) . ?
Ni4 C47 2.444(7) 4_675 ?
Ni5 O7 2.115(4) . ?
Ni5 O9 2.064(5) . ?
Ni5 N33 2.019(6) . ?
Ni5 N34 2.018(6) . ?
Ni5 N35 2.026(6) . ?
Ni5 C69 2.420(7) . ?
S1 O6 1.584(6) . ?
S1 C141 1.692(15) . ?
S1 C142 1.692(11) . ?
S2 O10 1.360(17) . ?
S2 C144 1.88(3) . ?
S2 C146 1.99(4) . ?
S3 O8 1.438(8) . ?
S3 C143 1.73(3) . ?
S3 C145 1.71(3) . ?
S4 O10 1.373(11) . ?
S4 C144 2.02(3) . ?
S4 C146 2.20(4) . ?
S5 O6 1.125(13) . ?
S5 C141 1.74(2) . ?
S5 C142 2.05(2) . ?
S6 O8 1.240(10) . ?
S6 C143 1.90(3) . ?
S6 C145 1.66(3) . ?
O4 C47 1.281(8) . ?
O5 C47 1.249(8) . ?
O7 C69 1.259(8) . ?
O9 C69 1.242(8) . ?
O11 C97 1.387(8) . ?
O11 C103 1.379(8) . ?
N1 C5 1.337(7) . ?
N1 C8 1.393(7) . ?
N1 B1 1.531(8) . ?
N2 C6 1.342(7) . ?
N2 C9 1.374(7) . ?
N2 B1 1.548(8) . ?
N3 C3 1.336(7) . ?
N3 C13 1.391(7) . ?
N3 B4 1.523(9) . ?
N4 C6 1.312(7) . ?
N4 C23 1.405(7) . ?
N5 C1 1.388(7) . ?
N5 C12 1.356(6) . ?
N5 B1 1.528(8) . ?
N6 C30 1.352(8) . ?
N6 C36 1.394(7) . ?
N6 B2 1.525(8) . ?
N7 C12 1.312(7) . ?
N7 C26 1.409(7) . ?
N8 C4 1.352(7) . ?
N8 C38 1.385(7) . ?
N8 B3 1.541(9) . ?
N9 C7 1.409(7) . ?
N9 C19 1.351(7) . ?
N9 B6 1.519(9) . ?
N10 C22 1.305(7) . ?
N10 C25 1.399(7) . ?
N11 C21 1.361(7) . ?
N11 C59 1.383(8) . ?
N11 B3 1.519(9) . ?
N12 C22 1.356(7) . ?
N12 C28 1.380(7) . ?
N12 B2 1.540(9) . ?
N13 C20 1.349(7) . ?
N13 C29 1.372(8) . ?
N13 B4 1.568(9) . ?
N14 C19 1.305(7) . ?
N14 C27 1.399(7) . ?
N15 C2 1.352(7) . ?
N15 C17 1.380(8) . ?
N15 B6 1.543(8) . ?
N16 C35 1.342(7) . ?
N16 C37 1.398(7) . ?
N16 B4 1.535(8) . ?
N17 C32 1.389(7) . ?
N17 C46 1.351(8) . ?
N17 B3 1.543(8) . ?
N18 C11 1.335(7) . ?
N18 C33 1.374(7) . ?
N18 B5 1.565(9) . ?
N19 C14 1.343(7) . ?
N19 C34 1.390(8) . ?
N19 B5 1.544(8) . ?
N20 C42 1.329(7) . ?
N20 C43 1.398(7) . ?
N21 C31 1.333(8) . ?
N21 C75 1.391(8) . ?
N21 B2 1.548(8) . ?
N22 C2 1.297(7) . ?
N22 C40 1.381(8) . ?
N23 C14 1.314(7) . ?
N23 C44 1.393(8) . ?
N24 C4 1.320(8) . ?
N24 C16 1.416(7) . ?
N25 C35 1.321(7) . ?
N25 C41 1.399(8) . ?
N26 C5 1.310(7) . ?
N26 C10 1.387(7) . ?
N27 C20 1.322(7) . ?
N27 C65 1.386(8) . ?
N28 C21 1.308(8) . ?
N28 C50 1.401(7) . ?
N29 C3 1.327(7) . ?
N29 C18 1.406(7) . ?
N30 C11 1.322(7) . ?
N30 C49 1.395(7) . ?
N31 C24 1.395(7) . ?
N31 C42 1.339(7) . ?
N31 B6 1.554(8) . ?
N32 C39 1.360(8) . ?
N32 C68 1.405(8) . ?
N32 B5 1.519(10) . ?
N33 C31 1.318(8) . ?
N33 C78 1.393(9) . ?
N34 C46 1.335(7) . ?
N34 C56 1.385(8) . ?
N35 C39 1.303(8) . ?
N35 C80 1.408(8) . ?
N36 C15 1.383(7) . ?
N36 C30 1.339(7) . ?
C1 C26 1.397(7) . ?
C1 C45 1.393(7) . ?
C7 C27 1.384(9) . ?
C7 C61 1.388(9) . ?
C8 C10 1.392(8) . ?
C8 C91 1.394(9) . ?
C9 C23 1.397(8) . ?
C9 C63 1.379(8) . ?
C10 C52 1.385(8) . ?
C13 C18 1.387(8) . ?
C13 C62 1.393(8) . ?
C15 C36 1.385(9) . ?
C15 C76 1.391(8) . ?
C16 C38 1.383(9) . ?
C16 C54 1.394(9) . ?
C17 C40 1.396(8) . ?
C17 C71 1.402(9) . ?
C18 C83 1.382(8) . ?
C23 C86 1.395(9) . ?
C24 C43 1.390(8) . ?
C24 C53 1.376(9) . ?
C25 C28 1.411(9) . ?
C25 C51 1.406(8) . ?
C26 C60 1.374(8) . ?
C27 C48 1.415(9) . ?
C28 C89 1.377(9) . ?
C29 C65 1.389(10) . ?
C29 C92 1.384(9) . ?
C32 C56 1.396(9) . ?
C32 C98 1.377(10) . ?
C33 C49 1.395(9) . ?
C33 C93 1.399(9) . ?
C34 C44 1.394(8) . ?
C34 C90 1.389(9) . ?
C36 C105 1.370(9) . ?
C37 C41 1.399(8) . ?
C37 C84 1.374(9) . ?
C38 C73 1.390(8) . ?
C40 C82 1.382(9) . ?
C41 C88 1.392(9) . ?
C43 C55 1.394(8) . ?
C44 C70 1.391(9) . ?
C45 C58 1.369(9) . ?
C47 C57 1.484(9) . ?
C48 C77 1.401(11) . ?
C49 C109 1.373(9) . ?
C50 C59 1.394(9) . ?
C50 C106 1.371(10) . ?
C51 C99 1.371(10) . ?
C52 C64 1.368(10) . ?
C53 C85 1.344(9) . ?
C54 C66 1.390(9) . ?
C55 C81 1.371(10) . ?
C56 C110 1.382(9) . ?
C57 C94 1.356(10) . ?
C57 C126 1.358(11) . ?
C58 C72 1.398(9) . ?
C59 C111 1.402(9) . ?
C60 C72 1.381(8) . ?
C61 C95 1.396(11) . ?
C62 C67 1.376(9) . ?
C63 C108 1.362(10) . ?
C64 C96 1.389(10) . ?
C65 C107 1.376(10) . ?
C66 C87 1.381(11) . ?
C67 C74 1.394(10) . ?
C68 C80 1.381(11) . ?
C68 C118 1.382(11) . ?
C69 C79 1.497(9) . ?
C70 C100 1.370(10) . ?
C71 C112 1.354(11) . ?
C73 C87 1.346(10) . ?
C74 C83 1.358(9) . ?
C75 C78 1.383(9) . ?
C75 C125 1.378(10) . ?
C76 C119 1.357(11) . ?
C77 C95 1.359(12) . ?
C78 C133 1.403(11) . ?
C79 C113 1.365(10) . ?
C79 C138 1.354(11) . ?
C80 C116 1.356(10) . ?
C81 C85 1.398(10) . ?
C82 C101 1.389(11) . ?
C84 C131 1.353(11) . ?
C86 C115 1.359(11) . ?
C88 C129 1.366(11) . ?
C89 C114 1.379(10) . ?
C90 C120 1.380(11) . ?
C91 C96 1.367(9) . ?
C92 C121 1.361(12) . ?
C93 C123 1.364(11) . ?
C94 C102 1.385(9) . ?
C97 C104 1.344(12) . ?
C97 C137 1.320(12) . ?
C98 C132 1.361(10) . ?
C99 C114 1.378(12) . ?
C100 C120 1.397(11) . ?
C101 C112 1.404(12) . ?
C102 C103 1.341(11) . ?
C103 C128 1.350(12) . ?
C104 C113 1.416(11) . ?
C105 C124 1.370(10) . ?
C106 C136 1.390(11) . ?
C107 C122 1.358(12) . ?
C108 C115 1.382(11) . ?
C109 C134 1.373(10) . ?
C110 C117 1.377(11) . ?
C111 C127 1.363(12) . ?
C116 C130 1.405(14) . ?
C117 C132 1.381(12) . ?
C118 C135 1.390(14) . ?
C119 C124 1.396(12) . ?
C121 C122 1.389(14) . ?
C123 C134 1.361(12) . ?
C125 C140 1.356(12) . ?
C126 C128 1.402(11) . ?
C127 C136 1.378(13) . ?
C129 C131 1.399(12) . ?
C130 C135 1.376(15) . ?
C133 C139 1.348(15) . ?
C137 C138 1.385(11) . ?
C139 C140 1.375(15) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Ni1 N4 87.51(17) . . ?
O1 Ni1 N29 85.64(17) . . ?
O6 Ni1 O1 179.4(2) . . ?
O6 Ni1 N4 93.08(18) . . ?
O6 Ni1 N23 90.23(18) . . ?
O6 Ni1 N29 94.25(18) . . ?
N4 Ni1 N29 90.91(19) . . ?
N10 Ni1 O1 85.32(17) . . ?
N10 Ni1 O6 94.80(19) . . ?
N10 Ni1 N4 88.51(19) . . ?
N10 Ni1 N23 90.39(19) . . ?
N10 Ni1 N29 170.96(18) . . ?
N23 Ni1 O1 89.18(17) . . ?
N23 Ni1 N4 176.59(18) . . ?
N23 Ni1 N29 89.67(19) . . ?
O8 Ni2 O2 179.35(19) . . ?
O8 Ni2 N7 94.0(2) . . ?
O8 Ni2 N14 91.4(2) . . ?
O8 Ni2 N28 94.4(2) . . ?
O8 Ni2 N36 91.6(2) . . ?
N7 Ni2 O2 85.73(17) . . ?
N7 Ni2 N28 171.53(19) . . ?
N14 Ni2 O2 88.02(18) . . ?
N14 Ni2 N7 90.15(19) . . ?
N14 Ni2 N28 89.17(19) . . ?
N14 Ni2 N36 177.05(19) . . ?
N28 Ni2 O2 85.81(16) . . ?
N36 Ni2 O2 89.03(18) . . ?
N36 Ni2 N7 89.42(19) . . ?
N36 Ni2 N28 90.8(2) . . ?
O10 Ni3 O3 179.3(2) . . ?
O10 Ni3 N22 93.9(2) . . ?
O10 Ni3 N24 90.6(2) . . ?
O10 Ni3 N25 93.2(2) . . ?
O10 Ni3 N30 94.6(2) . . ?
N22 Ni3 O3 85.65(17) . . ?
N24 Ni3 O3 88.86(18) . . ?
N24 Ni3 N22 89.55(19) . . ?
N24 Ni3 N25 176.2(2) . . ?
N24 Ni3 N30 90.41(19) . . ?
N25 Ni3 O3 87.34(18) . . ?
N25 Ni3 N22 89.60(19) . . ?
N25 Ni3 N30 89.88(19) . . ?
N30 Ni3 O3 85.77(18) . . ?
N30 Ni3 N22 171.4(2) . . ?
O4 Ni4 O5 62.27(19) 4_675 4_675 ?
O4 Ni4 C47 31.6(2) 4_675 4_675 ?
O5 Ni4 C47 30.7(2) 4_675 4_675 ?
N20 Ni4 O4 149.9(2) . 4_675 ?
N20 Ni4 O5 98.70(19) . 4_675 ?
N20 Ni4 N27 97.92(19) . . ?
N20 Ni4 C47 126.9(2) . 4_675 ?
N26 Ni4 O4 101.51(18) . 4_675 ?
N26 Ni4 O5 95.00(19) . 4_675 ?
N26 Ni4 N20 103.40(19) . . ?
N26 Ni4 N27 96.6(2) . . ?
N26 Ni4 C47 98.0(2) . 4_675 ?
N27 Ni4 O4 95.8(2) . 4_675 ?
N27 Ni4 O5 156.92(19) . 4_675 ?
N27 Ni4 C47 127.3(2) . 4_675 ?
O7 Ni5 C69 31.3(2) . . ?
O9 Ni5 O7 62.17(19) . . ?
O9 Ni5 C69 30.9(2) . . ?
N33 Ni5 O7 154.6(2) . . ?
N33 Ni5 O9 93.9(2) . . ?
N33 Ni5 N35 97.6(2) . . ?
N33 Ni5 C69 124.5(3) . . ?
N34 Ni5 O7 100.8(2) . . ?
N34 Ni5 O9 152.2(2) . . ?
N34 Ni5 N33 97.4(2) . . ?
N34 Ni5 N35 100.6(2) . . ?
N34 Ni5 C69 129.5(3) . . ?
N35 Ni5 O7 96.3(2) . . ?
N35 Ni5 O9 102.9(2) . . ?
N35 Ni5 C69 100.1(2) . . ?
O6 S1 C141 110.8(5) . . ?
O6 S1 C142 110.3(5) . . ?
C141 S1 C142 89.1(6) . . ?
O10 S2 C144 117.9(15) . . ?
O10 S2 C146 122.6(16) . . ?
C144 S2 C146 76.0(14) . . ?
O8 S3 C143 115.0(10) . . ?
O8 S3 C145 103.9(10) . . ?
C145 S3 C143 76.4(12) . . ?
O10 S4 C144 109.0(12) . . ?
O10 S4 C146 109.4(12) . . ?
C144 S4 C146 68.7(13) . . ?
O6 S5 C141 139.9(17) . . ?
O6 S5 C142 112.7(16) . . ?
C141 S5 C142 77.2(8) . . ?
O8 S6 C143 115.2(11) . . ?
O8 S6 C145 117.4(12) . . ?
C145 S6 C143 73.1(12) . . ?
C47 O4 Ni4 89.3(4) . 4_576 ?
C47 O5 Ni4 89.5(4) . 4_576 ?
S1 O6 Ni1 131.5(3) . . ?
S5 O6 Ni1 155.8(13) . . ?
C69 O7 Ni5 87.8(4) . . ?
S3 O8 Ni2 136.6(4) . . ?
S6 O8 Ni2 160.9(6) . . ?
C69 O9 Ni5 90.6(4) . . ?
S2 O10 Ni3 151.9(9) . . ?
S4 O10 Ni3 143.5(7) . . ?
C103 O11 C97 120.9(6) . . ?
C5 N1 C8 104.4(5) . . ?
C5 N1 B1 129.7(5) . . ?
C8 N1 B1 125.8(5) . . ?
C6 N2 C9 106.5(5) . . ?
C6 N2 B1 125.5(5) . . ?
C9 N2 B1 127.8(5) . . ?
C3 N3 C13 104.6(5) . . ?
C3 N3 B4 129.6(5) . . ?
C13 N3 B4 125.6(5) . . ?
C6 N4 Ni1 120.3(4) . . ?
C6 N4 C23 104.7(5) . . ?
C23 N4 Ni1 134.4(4) . . ?
C1 N5 B1 126.2(4) . . ?
C12 N5 C1 104.3(4) . . ?
C12 N5 B1 129.3(5) . . ?
C30 N6 C36 105.4(5) . . ?
C30 N6 B2 126.3(5) . . ?
C36 N6 B2 128.1(5) . . ?
C12 N7 Ni2 121.9(4) . . ?
C12 N7 C26 104.7(5) . . ?
C26 N7 Ni2 133.3(4) . . ?
C4 N8 C38 104.9(5) . . ?
C4 N8 B3 127.4(5) . . ?
C38 N8 B3 127.3(5) . . ?
C7 N9 B6 128.8(5) . . ?
C19 N9 C7 103.7(5) . . ?
C19 N9 B6 127.3(5) . . ?
C22 N10 Ni1 123.2(4) . . ?
C22 N10 C25 103.9(5) . . ?
C25 N10 Ni1 132.8(4) . . ?
C21 N11 C59 104.1(5) . . ?
C21 N11 B3 129.0(5) . . ?
C59 N11 B3 126.8(5) . . ?
C22 N12 C28 104.8(5) . . ?
C22 N12 B2 128.5(5) . . ?
C28 N12 B2 126.4(5) . . ?
C20 N13 C29 104.8(5) . . ?
C20 N13 B4 128.6(5) . . ?
C29 N13 B4 126.6(5) . . ?
C19 N14 Ni2 123.6(4) . . ?
C19 N14 C27 103.7(5) . . ?
C27 N14 Ni2 132.3(4) . . ?
C2 N15 C17 103.3(5) . . ?
C2 N15 B6 129.8(6) . . ?
C17 N15 B6 126.9(5) . . ?
C35 N16 C37 105.5(5) . . ?
C35 N16 B4 126.7(5) . . ?
C37 N16 B4 127.5(5) . . ?
C32 N17 B3 125.7(5) . . ?
C46 N17 C32 105.3(5) . . ?
C46 N17 B3 129.0(5) . . ?
C11 N18 C33 105.5(5) . . ?
C11 N18 B5 127.8(5) . . ?
C33 N18 B5 126.6(5) . . ?
C14 N19 C34 103.9(5) . . ?
C14 N19 B5 127.1(5) . . ?
C34 N19 B5 129.0(5) . . ?
C42 N20 Ni4 124.2(4) . . ?
C42 N20 C43 104.0(5) . . ?
C43 N20 Ni4 131.8(4) . . ?
C31 N21 C75 105.4(5) . . ?
C31 N21 B2 129.5(5) . . ?
C75 N21 B2 125.0(5) . . ?
C2 N22 Ni3 122.8(4) . . ?
C2 N22 C40 104.9(5) . . ?
C40 N22 Ni3 132.2(4) . . ?
C14 N23 Ni1 124.0(4) . . ?
C14 N23 C44 104.3(5) . . ?
C44 N23 Ni1 130.7(4) . . ?
C4 N24 Ni3 123.5(4) . . ?
C4 N24 C16 104.3(5) . . ?
C16 N24 Ni3 131.2(4) . . ?
C35 N25 Ni3 121.4(4) . . ?
C35 N25 C41 104.1(5) . . ?
C41 N25 Ni3 133.5(4) . . ?
C5 N26 Ni4 124.4(4) . . ?
C5 N26 C10 104.2(5) . . ?
C10 N26 Ni4 131.2(4) . . ?
C20 N27 Ni4 127.9(4) . . ?
C20 N27 C65 104.4(5) . . ?
C65 N27 Ni4 126.9(4) . . ?
C21 N28 Ni2 121.3(4) . . ?
C21 N28 C50 104.9(5) . . ?
C50 N28 Ni2 133.5(5) . . ?
C3 N29 Ni1 122.0(4) . . ?
C3 N29 C18 103.8(5) . . ?
C18 N29 Ni1 133.9(4) . . ?
C11 N30 Ni3 121.4(4) . . ?
C11 N30 C49 104.8(5) . . ?
C49 N30 Ni3 133.8(4) . . ?
C24 N31 B6 125.5(5) . . ?
C42 N31 C24 105.0(5) . . ?
C42 N31 B6 129.5(5) . . ?
C39 N32 C68 102.5(6) . . ?
C39 N32 B5 130.9(6) . . ?
C68 N32 B5 126.7(6) . . ?
C31 N33 Ni5 127.4(5) . . ?
C31 N33 C78 104.1(6) . . ?
C78 N33 Ni5 127.5(5) . . ?
C46 N34 Ni5 124.1(5) . . ?
C46 N34 C56 104.2(6) . . ?
C56 N34 Ni5 131.3(4) . . ?
C39 N35 Ni5 123.9(5) . . ?
C39 N35 C80 105.4(6) . . ?
C80 N35 Ni5 129.9(5) . . ?
C15 N36 Ni2 135.0(4) . . ?
C30 N36 Ni2 120.0(4) . . ?
C30 N36 C15 103.9(5) . . ?
N5 C1 C26 108.1(4) . . ?
N5 C1 C45 130.9(5) . . ?
C45 C1 C26 120.9(5) . . ?
N22 C2 N15 115.9(6) . . ?
N29 C3 N3 115.5(5) . . ?
N24 C4 N8 114.7(5) . . ?
N26 C5 N1 115.8(5) . . ?
N4 C6 N2 114.0(5) . . ?
C27 C7 N9 106.7(5) . . ?
C27 C7 C61 123.3(6) . . ?
C61 C7 N9 130.0(7) . . ?
N1 C8 C91 130.1(6) . . ?
C10 C8 N1 106.9(5) . . ?
C10 C8 C91 123.1(6) . . ?
N2 C9 C23 106.4(5) . . ?
N2 C9 C63 132.4(6) . . ?
C63 C9 C23 121.1(6) . . ?
N26 C10 C8 108.8(5) . . ?
C52 C10 N26 131.5(6) . . ?
C52 C10 C8 119.7(6) . . ?
N30 C11 N18 114.5(5) . . ?
N7 C12 N5 115.3(5) . . ?
N3 C13 C62 130.2(6) . . ?
C18 C13 N3 107.8(5) . . ?
C18 C13 C62 122.0(6) . . ?
N23 C14 N19 115.9(5) . . ?
N36 C15 C36 110.4(5) . . ?
N36 C15 C76 129.5(6) . . ?
C36 C15 C76 120.1(6) . . ?
C38 C16 N24 107.9(6) . . ?
C38 C16 C54 121.5(6) . . ?
C54 C16 N24 130.5(6) . . ?
N15 C17 C40 108.1(5) . . ?
N15 C17 C71 130.8(6) . . ?
C40 C17 C71 121.1(7) . . ?
C13 C18 N29 108.3(5) . . ?
C83 C18 N29 131.3(6) . . ?
C83 C18 C13 120.5(6) . . ?
N14 C19 N9 116.4(5) . . ?
N27 C20 N13 114.5(5) . . ?
N28 C21 N11 115.0(5) . . ?
N10 C22 N12 115.9(5) . . ?
C9 C23 N4 108.3(5) . . ?
C86 C23 N4 132.1(6) . . ?
C86 C23 C9 119.6(6) . . ?
C43 C24 N31 107.0(5) . . ?
C53 C24 N31 131.1(5) . . ?
C53 C24 C43 121.9(5) . . ?
N10 C25 C28 108.8(5) . . ?
N10 C25 C51 132.0(6) . . ?
C51 C25 C28 119.2(6) . . ?
C1 C26 N7 107.6(5) . . ?
C60 C26 N7 131.2(5) . . ?
C60 C26 C1 121.2(5) . . ?
N14 C27 C48 129.1(7) . . ?
C7 C27 N14 109.5(5) . . ?
C7 C27 C48 121.3(6) . . ?
N12 C28 C25 106.6(5) . . ?
C89 C28 N12 131.1(6) . . ?
C89 C28 C25 122.3(6) . . ?
N13 C29 C65 107.7(6) . . ?
N13 C29 C92 132.6(7) . . ?
C92 C29 C65 119.7(7) . . ?
N36 C30 N6 114.1(5) . . ?
N33 C31 N21 114.9(6) . . ?
N17 C32 C56 106.7(6) . . ?
C98 C32 N17 131.0(6) . . ?
C98 C32 C56 122.3(6) . . ?
N18 C33 C49 107.6(5) . . ?
N18 C33 C93 130.9(6) . . ?
C49 C33 C93 121.3(6) . . ?
N19 C34 C44 107.8(5) . . ?
C90 C34 N19 129.3(6) . . ?
C90 C34 C44 122.9(6) . . ?
N25 C35 N16 115.1(5) . . ?
C15 C36 N6 106.3(5) . . ?
C105 C36 N6 131.2(6) . . ?
C105 C36 C15 122.4(6) . . ?
N16 C37 C41 106.1(5) . . ?
C84 C37 N16 131.5(6) . . ?
C84 C37 C41 122.4(6) . . ?
N8 C38 C73 131.4(6) . . ?
C16 C38 N8 108.1(5) . . ?
C16 C38 C73 120.5(6) . . ?
N35 C39 N32 115.9(6) . . ?
N22 C40 C17 107.8(6) . . ?
N22 C40 C82 130.8(6) . . ?
C82 C40 C17 121.5(6) . . ?
N25 C41 C37 109.2(5) . . ?
C88 C41 N25 130.9(6) . . ?
C88 C41 C37 119.9(6) . . ?
N20 C42 N31 115.0(5) . . ?
C24 C43 N20 108.9(5) . . ?
C24 C43 C55 120.1(6) . . ?
C55 C43 N20 131.0(6) . . ?
N23 C44 C34 108.1(5) . . ?
C70 C44 N23 131.4(6) . . ?
C70 C44 C34 120.5(6) . . ?
C58 C45 C1 117.4(6) . . ?
N34 C46 N17 114.3(6) . . ?
O4 C47 Ni4 59.1(3) . 4_576 ?
O4 C47 C57 120.2(7) . . ?
O5 C47 Ni4 59.7(3) . 4_576 ?
O5 C47 O4 118.6(6) . . ?
O5 C47 C57 121.3(7) . . ?
C57 C47 Ni4 174.4(5) . 4_576 ?
C77 C48 C27 114.7(8) . . ?
C33 C49 N30 107.6(5) . . ?
C109 C49 N30 131.0(6) . . ?
C109 C49 C33 121.4(6) . . ?
C59 C50 N28 107.8(6) . . ?
C106 C50 N28 130.7(6) . . ?
C106 C50 C59 121.5(6) . . ?
C99 C51 C25 118.1(7) . . ?
C64 C52 C10 117.5(7) . . ?
C85 C53 C24 118.0(6) . . ?
C66 C54 C16 116.6(7) . . ?
C81 C55 C43 117.0(6) . . ?
N34 C56 C32 109.5(6) . . ?
C110 C56 N34 130.0(7) . . ?
C110 C56 C32 120.4(7) . . ?
C94 C57 C47 120.7(7) . . ?
C94 C57 C126 119.5(7) . . ?
C126 C57 C47 119.8(7) . . ?
C45 C58 C72 121.8(6) . . ?
N11 C59 C50 108.2(5) . . ?
N11 C59 C111 130.7(7) . . ?
C50 C59 C111 121.1(7) . . ?
C26 C60 C72 118.0(6) . . ?
C7 C61 C95 114.6(8) . . ?
C67 C62 C13 116.2(7) . . ?
C108 C63 C9 118.5(7) . . ?
C52 C64 C96 122.1(6) . . ?
N27 C65 C29 108.5(6) . . ?
C107 C65 N27 130.1(7) . . ?
C107 C65 C29 121.4(7) . . ?
C87 C66 C54 120.9(7) . . ?
C62 C67 C74 121.7(6) . . ?
C80 C68 N32 109.4(6) . . ?
C80 C68 C118 122.0(8) . . ?
C118 C68 N32 128.6(9) . . ?
O7 C69 Ni5 60.9(3) . . ?
O7 C69 C79 120.3(7) . . ?
O9 C69 Ni5 58.5(3) . . ?
O9 C69 O7 119.3(6) . . ?
O9 C69 C79 120.4(8) . . ?
C79 C69 Ni5 174.1(6) . . ?
C100 C70 C44 117.1(7) . . ?
C112 C71 C17 116.5(7) . . ?
C60 C72 C58 120.7(6) . . ?
C87 C73 C38 118.0(7) . . ?
C83 C74 C67 121.5(6) . . ?
C78 C75 N21 106.5(6) . . ?
C125 C75 N21 131.9(7) . . ?
C125 C75 C78 121.5(7) . . ?
C119 C76 C15 117.5(7) . . ?
C95 C77 C48 122.8(7) . . ?
N33 C78 C133 129.7(8) . . ?
C75 C78 N33 109.0(6) . . ?
C75 C78 C133 121.2(9) . . ?
C113 C79 C69 120.2(7) . . ?
C138 C79 C69 120.1(7) . . ?
C138 C79 C113 119.7(7) . . ?
C68 C80 N35 106.9(6) . . ?
C116 C80 N35 130.5(8) . . ?
C116 C80 C68 122.6(8) . . ?
C55 C81 C85 121.9(6) . . ?
C40 C82 C101 117.7(7) . . ?
C74 C83 C18 118.1(7) . . ?
C131 C84 C37 116.9(8) . . ?
C53 C85 C81 121.1(7) . . ?
C115 C86 C23 118.0(7) . . ?
C73 C87 C66 122.4(7) . . ?
C129 C88 C41 117.3(7) . . ?
C28 C89 C114 116.5(7) . . ?
C120 C90 C34 115.6(7) . . ?
C96 C91 C8 115.6(7) . . ?
C121 C92 C29 118.4(9) . . ?
C123 C93 C33 115.1(7) . . ?
C57 C94 C102 121.1(7) . . ?
C77 C95 C61 123.2(7) . . ?
C91 C96 C64 122.0(7) . . ?
C104 C97 O11 116.4(8) . . ?
C137 C97 O11 122.0(9) . . ?
C137 C97 C104 121.3(7) . . ?
C132 C98 C32 116.8(7) . . ?
C51 C99 C114 121.2(7) . . ?
C70 C100 C120 121.9(7) . . ?
C82 C101 C112 119.7(8) . . ?
C103 C102 C94 119.3(8) . . ?
C102 C103 O11 115.6(8) . . ?
C102 C103 C128 120.6(7) . . ?
C128 C103 O11 123.7(7) . . ?
C97 C104 C113 119.2(8) . . ?
C36 C105 C124 117.0(8) . . ?
C50 C106 C136 117.2(8) . . ?
C122 C107 C65 118.3(9) . . ?
C63 C108 C115 120.5(7) . . ?
C49 C109 C134 116.9(7) . . ?
C117 C110 C56 116.4(7) . . ?
C127 C111 C59 116.2(8) . . ?
C71 C112 C101 123.5(8) . . ?
C79 C113 C104 119.0(8) . . ?
C99 C114 C89 122.7(7) . . ?
C86 C115 C108 122.2(8) . . ?
C80 C116 C130 115.6(10) . . ?
C110 C117 C132 122.6(7) . . ?
C68 C118 C135 116.4(10) . . ?
C76 C119 C124 121.9(7) . . ?
C90 C120 C100 122.1(7) . . ?
C92 C121 C122 121.5(8) . . ?
C107 C122 C121 120.7(9) . . ?
C134 C123 C93 123.8(7) . . ?
C105 C124 C119 121.0(8) . . ?
C140 C125 C75 116.5(9) . . ?
C57 C126 C128 119.1(9) . . ?
C111 C127 C136 123.0(8) . . ?
C103 C128 C126 120.3(8) . . ?
C88 C129 C131 121.5(8) . . ?
C135 C130 C116 122.6(10) . . ?
C84 C131 C129 122.0(8) . . ?
C98 C132 C117 121.4(8) . . ?
C139 C133 C78 115.5(10) . . ?
C123 C134 C109 121.4(7) . . ?
C130 C135 C118 120.8(10) . . ?
C127 C136 C106 120.9(9) . . ?
C97 C137 C138 120.5(9) . . ?
C79 C138 C137 120.1(9) . . ?
C133 C139 C140 123.2(10) . . ?
C125 C140 C139 122.0(10) . . ?
N1 B1 N2 108.4(5) . . ?
N5 B1 N1 109.8(5) . . ?
N5 B1 N2 110.0(4) . . ?
N6 B2 N12 110.1(5) . . ?
N6 B2 N21 108.7(5) . . ?
N12 B2 N21 108.5(5) . . ?
N8 B3 N17 108.2(5) . . ?
N11 B3 N8 110.3(5) . . ?
N11 B3 N17 110.7(5) . . ?
N3 B4 N13 108.8(5) . . ?
N3 B4 N16 110.7(5) . . ?
N16 B4 N13 109.0(5) . . ?
N19 B5 N18 109.0(5) . . ?
N32 B5 N18 109.5(5) . . ?
N32 B5 N19 109.4(6) . . ?
N9 B6 N15 110.4(5) . . ?
N9 B6 N31 109.3(5) . . ?
N15 B6 N31 108.7(5) . . ?

_olex2_submission_original_sample_id BIF-137
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.677
_oxdiff_exptl_absorpt_empirical_full_min 0.606
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_BIF-139
_database_code_depnum_ccdc_archive 'CCDC 2222857'
loop_
_audit_author_name
_audit_author_address
'Hai-Xia Zhang'
;FJIRSM
China
;
_audit_update_record             
;
2022-11-29 deposited with the CCDC.	2023-02-22 downloaded from the CCDC.
;
_audit_creation_date             2022-11-08
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C132 H115 B6 N36 Ni5 O10 S2, 3(C4 H9 N O), C3 H5 O2, 2(Cl) [+ solvent]'
_chemical_formula_sum            'C147 H147 B6 Cl2 N39 Ni5 O15 S2 [+ solvent]'
_chemical_formula_weight         3193.46
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H O N B Cl S Ni'
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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   18.4610(2)
_cell_length_b                   18.8062(2)
_cell_length_c                   23.1024(3)
_cell_angle_alpha                81.9090(10)
_cell_angle_beta                 80.5360(10)
_cell_angle_gamma                89.4630(10)
_cell_volume                     7832.02(16)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    49069
_cell_measurement_temperature    100.02(10)
_cell_measurement_theta_max      30.1370
_cell_measurement_theta_min      1.8140
_shelx_estimated_absorpt_T_max   0.869
_shelx_estimated_absorpt_T_min   0.812
_exptl_absorpt_coefficient_mu    0.724
_exptl_absorpt_correction_T_max  0.865
_exptl_absorpt_correction_T_min  0.805
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.115a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellowish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.354
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3316
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0457
_diffrn_reflns_av_unetI/netI     0.0432
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            112316
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.373
_diffrn_reflns_theta_min         1.805
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.02(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -18.00  29.00   0.50   16.56    --   -5.24 -99.00  60.00   94
  2  ω    -18.00  29.00   0.50   16.56    --   -5.24 -99.00-120.00   94
  3  ω    -18.00  41.00   0.50   16.56    --    6.80 -99.00  90.00  118
  4  ω    -18.00  41.00   0.50   16.56    --    6.80 -99.00 -30.00  118
  5  ω     -9.00  80.00   0.50   16.56    --    6.80  57.00 150.00  178
  6  ω    -18.00  41.00   0.50   16.56    --    6.80 -99.00 -60.00  118
  7  ω    -18.00  41.00   0.50   16.56    --    6.80 -99.00 150.00  118
  8  ω     49.00  80.00   0.50   16.56    --    6.80  57.00-180.00   62
  9  ω     -8.00  80.00   0.50   16.56    --    6.80  38.00  90.00  176
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0287898000
_diffrn_orient_matrix_UB_12      -0.0232397000
_diffrn_orient_matrix_UB_13      0.0158729000
_diffrn_orient_matrix_UB_21      -0.0147378000
_diffrn_orient_matrix_UB_22      -0.0004972000
_diffrn_orient_matrix_UB_23      -0.0264260000
_diffrn_orient_matrix_UB_31      0.0217136000
_diffrn_orient_matrix_UB_32      -0.0301866000
_diffrn_orient_matrix_UB_33      -0.0061843000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'Mova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                22451
_reflns_number_total             31503
_reflns_odcompleteness_completeness 99.01
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.115a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.115a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.115a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SIR2004 (Burla et al., 2007)'
_refine_diff_density_max         2.010
_refine_diff_density_min         -2.181
_refine_diff_density_rms         0.115
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1960
_refine_ls_number_reflns         31503
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1100
_refine_ls_R_factor_gt           0.0774
_refine_ls_restrained_S_all      1.031
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0983P)²+30.7985P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1891
_refine_ls_wR_factor_ref         0.2161
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Others
 Sof(O16)=1-FVAR(1)
 Sof(O12)=FVAR(1)
 Sof(H14E)=Sof(H14F)=Sof(S1A)=1-FVAR(2)
 Sof(H14C)=Sof(H14D)=Sof(S1)=FVAR(2)
 Sof(S0AA)=1-FVAR(3)
 Sof(S05X)=FVAR(3)
 Fixed Sof: H14A(0.58645) H14B(0.41355)
3.a Rotating group:
 O1(H1A,H1B), O2(H2A,H2B), O3(H3A,H3B), O4(H4A,H4B), O5(H5A,H5B), O6(H6A,H6B)
3.b Ternary CH refined with riding coordinates:
 B1(H1), B2(H2C), B3(H3C), B4(H4C), B5(H5C), B6(H6)
3.c Secondary CH2 refined with riding coordinates:
 C132(H13A,H13B), C137(H13C,H13D), C140(H14S,H14T), C142(H14U,H14V), C143(H14A,
 H14B), C145(H14C,H14D), C145(H14E,H14F)
3.d Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C8(H8), C9(H9), C10(H10), C11(H11), C12(H12),
 C13(H13), C14(H14), C15(H15), C17(H17), C18(H18), C21(H21), C23(H23), C26(H26),
  C28(H28), C36(H36), C39(H39), C40(H40), C46(H46), C49(H49), C50(H50),
 C51(H51), C52(H52), C55(H55), C56(H56), C57(H57), C59(H59), C60(H60), C62(H62),
  C63(H63), C66(H66), C68(H68), C69(H69), C70(H70), C72(H72), C74(H74),
 C75(H75), C76(H76), C78(H78), C80(H80), C81(H81), C82(H82), C83(H83), C84(H84),
  C85(H85), C86(H86), C87(H87), C88(H88), C89(H89), C90(H90), C91(H91),
 C92(H92), C93(H93), C94(H94), C95(H95), C96(H96), C97(H97), C98(H98), C99(H99),
  C100(H100), C101(H101), C102(H102), C103(H103), C104(H104), C105(H105),
 C106(H106), C107(H107), C108(H108), C109(H109), C110(H110), C111(H111),
 C112(H112), C114(H114), C115(H115), C116(H116), C118(H118), C120(H120),
 C121(H121), C122(H122), C123(H123), C124(H124), C125(H125), C126(H126),
 C127(H127), C129(H129), C130(H130), C131(H131), C135(H135)
3.e Idealised Me refined as rotating group:
 C128(H12A,H12B,H12C), C133(H13E,H13F,H13G), C136(H13H,H13I,H13J), C138(H13N,
 H13O,H13P), C139(H13K,H13L,H13M), C141(H14M,H14N,H14O), C144(H14G,H14H,H14I),
 C146(H14J,H14K,H14L), C147(H14P,H14Q,H14R)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni01 Ni 0.66110(3) 0.14464(3) 0.13358(2) 0.02453(14) Uani 1 1 d . . . . .
Ni02 Ni 0.64423(3) 0.20891(3) 0.42918(2) 0.02590(14) Uani 1 1 d . . . . .
Ni03 Ni 0.91197(3) 0.39187(3) 0.20708(3) 0.02760(14) Uani 1 1 d . . . . .
Ni04 Ni 0.50150(3) 0.53756(3) 0.19499(3) 0.03128(15) Uani 1 1 d . . . . .
Ni05 Ni 0.99660(3) -0.03716(4) 0.31040(3) 0.03527(17) Uani 1 1 d . . . . .
Cl1 Cl 0.65646(6) 0.34612(6) 0.23793(5) 0.0274(2) Uani 1 1 d . . . . .
Cl2 Cl 0.82492(6) 0.15273(6) 0.27417(5) 0.0274(2) Uani 1 1 d . . . . .
O1 O 0.69548(17) 0.23241(18) 0.34001(14) 0.0306(7) Uani 1 1 d . . . . .
H1A H 0.726167 0.268648 0.336252 0.046 Uiso 1 1 d GR . . . .
H1B H 0.663098 0.248269 0.317653 0.046 Uiso 1 1 d GR . . . .
O2 O 0.70046(18) 0.19753(17) 0.19906(14) 0.0311(7) Uani 1 1 d . . . . .
H2A H 0.728469 0.168540 0.217953 0.047 Uiso 1 1 d GR . . . .
H2B H 0.663670 0.205454 0.226063 0.047 Uiso 1 1 d GR . . . .
O3 O 0.82272(18) 0.31801(18) 0.23299(15) 0.0337(8) Uani 1 1 d . . . . .
H3A H 0.838748 0.274423 0.231567 0.051 Uiso 1 1 d GR . . . .
H3B H 0.793288 0.324182 0.206865 0.051 Uiso 1 1 d GR . . . .
O4 O 0.62100(19) 0.09302(18) 0.07153(15) 0.0335(7) Uani 1 1 d . . . . .
H4A H 0.610806 0.047843 0.085905 0.050 Uiso 1 1 d GR . . . .
H4B H 0.655737 0.090815 0.041016 0.050 Uiso 1 1 d GR . . . .
O5 O 0.59317(19) 0.18131(19) 0.51706(15) 0.0348(8) Uani 1 1 d . . . . .
H5A H 0.585751 0.209218 0.545708 0.052 Uiso 1 1 d GR . . . .
H5B H 0.573786 0.138697 0.534659 0.052 Uiso 1 1 d GR . . . .
O6 O 0.99854(19) 0.4681(2) 0.17977(17) 0.0401(8) Uani 1 1 d . . . . .
H6A H 1.010687 0.473698 0.141035 0.060 Uiso 1 1 d GR . . . .
H6B H 1.038248 0.451018 0.192585 0.060 Uiso 1 1 d GR . . . .
N1 N 0.8914(2) 0.1521(2) 0.08107(16) 0.0266(8) Uani 1 1 d . . . . .
O7 O 0.7068(2) 0.0394(2) -0.01633(18) 0.0478(10) Uani 1 1 d . . . . .
O8 O 0.4848(2) 0.6495(2) 0.18425(18) 0.0477(10) Uani 1 1 d . . . . .
N2 N 0.6852(2) 0.4318(2) 0.40638(17) 0.0297(9) Uani 1 1 d . . . . .
N3 N 0.6471(2) 0.2487(2) 0.09061(17) 0.0279(8) Uani 1 1 d . . . . .
N4 N 0.9864(2) 0.2092(2) 0.12764(17) 0.0282(8) Uani 1 1 d . . . . .
N5 N 0.7500(2) 0.1790(2) 0.44633(16) 0.0265(8) Uani 1 1 d . . . . .
N6 N 0.8013(2) 0.4258(2) 0.05952(17) 0.0287(8) Uani 1 1 d . . . . .
N7 N 0.6649(2) 0.3144(2) 0.44060(17) 0.0299(9) Uani 1 1 d . . . . .
N8 N 0.6817(2) 0.0491(2) 0.18577(17) 0.0262(8) Uani 1 1 d . . . . .
N9 N 0.6951(2) -0.0225(2) 0.26962(17) 0.0266(8) Uani 1 1 d . . . . .
N10 N 0.4364(2) 0.3211(2) 0.24047(18) 0.0288(8) Uani 1 1 d . . . . .
N11 N 0.5455(2) 0.2428(2) 0.39882(17) 0.0282(8) Uani 1 1 d . . . . .
N12 N 0.5380(2) 0.5282(2) 0.27218(19) 0.0335(9) Uani 1 1 d . . . . .
N13 N 0.6231(2) 0.1037(2) 0.41608(17) 0.0292(8) Uani 1 1 d . . . . .
N14 N 0.5560(2) 0.1454(2) 0.18203(18) 0.0291(8) Uani 1 1 d . . . . .
N15 N 0.9538(2) 0.2861(2) 0.37166(18) 0.0328(9) Uani 1 1 d . . . . .
N16 N 0.9700(2) 0.3058(2) 0.17540(18) 0.0300(9) Uani 1 1 d . . . . .
N17 N 0.6858(2) 0.3607(2) 0.04924(16) 0.0281(8) Uani 1 1 d . . . . .
N18 N 0.7687(2) 0.1462(2) 0.08774(16) 0.0268(8) Uani 1 1 d . . . . .
N19 N 0.7512(2) 0.5035(2) 0.31223(18) 0.0316(9) Uani 1 1 d . . . . .
N20 N 0.5951(2) 0.5354(2) 0.13584(18) 0.0319(9) Uani 1 1 d . . . . .
N21 N 0.9686(2) 0.0748(2) 0.14480(17) 0.0290(8) Uani 1 1 d . . . . .
N22 N 0.8899(2) -0.0505(2) 0.34720(18) 0.0331(9) Uani 1 1 d . . . . .
N23 N 0.9440(2) 0.3624(2) 0.28922(19) 0.0317(9) Uani 1 1 d . . . . .
N24 N 0.7676(2) -0.0572(2) 0.35270(17) 0.0300(9) Uani 1 1 d . . . . .
N25 N 0.4735(2) 0.4335(2) 0.20086(18) 0.0316(9) Uani 1 1 d . . . . .
N26 N 0.4681(2) 0.1911(2) 0.24524(17) 0.0288(8) Uani 1 1 d . . . . .
N27 N 0.6806(2) 0.4881(2) 0.07169(18) 0.0304(9) Uani 1 1 d . . . . .
N28 N 0.6145(2) 0.5129(2) 0.33856(18) 0.0318(9) Uani 1 1 d . . . . .
N29 N 0.8814(2) 0.4172(2) 0.12377(18) 0.0310(9) Uani 1 1 d . . . . .
N30 N 0.9805(2) -0.0002(2) 0.22736(18) 0.0342(9) Uani 1 1 d . . . . .
N31 N 0.4624(2) 0.2514(2) 0.33663(18) 0.0289(8) Uani 1 1 d . . . . .
N32 N 0.6471(2) 0.0051(2) 0.37193(17) 0.0291(8) Uani 1 1 d . . . . .
N33 N 1.0160(2) 0.0579(2) 0.33483(18) 0.0355(10) Uani 1 1 d . . . . .
O9 O 0.3927(2) 0.5759(2) 0.2009(2) 0.0528(10) Uani 1 1 d . . . . .
N34 N 0.9919(2) 0.1578(2) 0.37707(17) 0.0325(9) Uani 1 1 d . . . . .
N35 N 0.8732(2) 0.1896(2) 0.43747(16) 0.0304(9) Uani 1 1 d . . . . .
N36 N 0.8384(2) 0.4652(2) 0.24395(19) 0.0334(9) Uani 1 1 d . . . . .
O10 O 0.1047(2) 0.9273(3) 0.2882(2) 0.0666(14) Uani 1 1 d . . . . .
C1 C 0.7227(3) 0.4156(3) 0.4545(2) 0.0307(10) Uani 1 1 d . . . . .
O11 O 0.4818(3) 0.0670(3) 0.0529(3) 0.0772(16) Uani 1 1 d . . . . .
C2 C 0.4713(2) 0.3809(3) 0.2463(2) 0.0278(10) Uani 1 1 d . . . . .
H2 H 0.492771 0.385558 0.280239 0.033 Uiso 1 1 calc R . . . .
C3 C 0.6953(2) 0.3014(2) 0.08699(19) 0.0263(9) Uani 1 1 d . . . . .
H3 H 0.734054 0.297589 0.109596 0.032 Uiso 1 1 calc R . . . .
C4 C 0.9406(2) 0.2586(2) 0.1495(2) 0.0271(9) Uani 1 1 d . . . . .
H4 H 0.889894 0.259107 0.146297 0.032 Uiso 1 1 calc R . . . .
C5 C 0.6209(2) 0.4766(2) 0.1136(2) 0.0270(9) Uani 1 1 d . . . . .
H5 H 0.598795 0.430461 0.126384 0.032 Uiso 1 1 calc R . . . .
C6 C 0.7097(3) 0.3424(3) 0.4750(2) 0.0303(10) Uani 1 1 d . . . . .
C7 C 0.6001(3) 0.2759(2) 0.0510(2) 0.0280(10) Uani 1 1 d . . . . .
C8 C 0.9442(2) 0.2953(3) 0.3145(2) 0.0290(10) Uani 1 1 d . . . . .
H8 H 0.937971 0.256011 0.293992 0.035 Uiso 1 1 calc R . . . .
C9 C 0.9780(2) 0.0676(3) 0.2021(2) 0.0295(10) Uani 1 1 d . . . . .
H9 H 0.982474 0.107438 0.222510 0.035 Uiso 1 1 calc R . . . .
C10 C 0.5310(2) 0.2031(2) 0.2059(2) 0.0268(9) Uani 1 1 d . . . . .
H10 H 0.555225 0.248580 0.196231 0.032 Uiso 1 1 calc R . . . .
C11 C 0.6736(2) 0.0636(3) 0.3886(2) 0.0278(10) Uani 1 1 d . . . . .
H11 H 0.724416 0.075665 0.381318 0.033 Uiso 1 1 calc R . . . .
C12 C 0.8331(3) -0.0352(3) 0.3201(2) 0.0310(10) Uani 1 1 d . . . . .
H12 H 0.837795 -0.010621 0.280786 0.037 Uiso 1 1 calc R . . . .
C13 C 0.6718(2) 0.0403(2) 0.2436(2) 0.0266(9) Uani 1 1 d . . . . .
H13 H 0.649610 0.075904 0.265869 0.032 Uiso 1 1 calc R . . . .
C14 C 0.6529(3) 0.3697(3) 0.4014(2) 0.0310(10) Uani 1 1 d . . . . .
H14 H 0.623634 0.365824 0.371776 0.037 Uiso 1 1 calc R . . . .
C15 C 0.5297(2) 0.2303(2) 0.34811(19) 0.0258(9) Uani 1 1 d . . . . .
H15 H 0.563270 0.207682 0.320896 0.031 Uiso 1 1 calc R . . . .
C16 C 0.6249(3) 0.3448(3) 0.0248(2) 0.0306(10) Uani 1 1 d . . . . .
C17 C 0.8122(3) 0.4253(3) 0.1157(2) 0.0296(10) Uani 1 1 d . . . . .
H17 H 0.773275 0.430234 0.147266 0.036 Uiso 1 1 calc R . . . .
C18 C 0.8259(3) 0.1314(2) 0.11435(19) 0.0274(10) Uani 1 1 d . . . . .
H18 H 0.821439 0.107941 0.153991 0.033 Uiso 1 1 calc R . . . .
C19 C 0.4124(2) 0.3351(3) 0.1861(2) 0.0299(10) Uani 1 1 d . . . . .
C20 C 0.5712(3) 0.0061(3) 0.3895(2) 0.0288(10) Uani 1 1 d . . . . .
C21 C 0.6043(3) 0.5115(2) 0.2826(2) 0.0307(10) Uani 1 1 d . . . . .
H21 H 0.642227 0.499413 0.252639 0.037 Uiso 1 1 calc R . . . .
C22 C 0.4368(3) 0.4046(3) 0.1613(2) 0.0330(11) Uani 1 1 d . . . . .
C23 C 0.8105(2) 0.2140(3) 0.41930(19) 0.0263(9) Uani 1 1 d . . . . .
H23 H 0.809959 0.253779 0.389050 0.032 Uiso 1 1 calc R . . . .
C24 C 0.8742(3) 0.1850(3) 0.0269(2) 0.0288(10) Uani 1 1 d . . . . .
C25 C 0.5055(3) 0.0912(3) 0.2081(2) 0.0319(10) Uani 1 1 d . . . . .
C26 C 0.9669(3) 0.0957(3) 0.3656(2) 0.0336(11) Uani 1 1 d . . . . .
H26 H 0.917480 0.079768 0.378562 0.040 Uiso 1 1 calc R . . . .
C27 C 0.5569(2) 0.0676(3) 0.4177(2) 0.0280(10) Uani 1 1 d . . . . .
C28 C 0.5391(3) 0.2454(3) 0.0357(2) 0.0342(11) Uani 1 1 d . . . . .
H28 H 0.521319 0.198968 0.053863 0.041 Uiso 1 1 calc R . . . .
C29 C 0.8709(3) 0.4177(2) 0.0270(2) 0.0323(10) Uani 1 1 d . . . . .
C30 C 1.0542(3) 0.2271(3) 0.1404(2) 0.0300(10) Uani 1 1 d . . . . .
C31 C 0.7980(3) 0.1803(2) 0.0314(2) 0.0294(10) Uani 1 1 d . . . . .
C32 C 0.7751(3) 0.1252(3) 0.4859(2) 0.0307(10) Uani 1 1 d . . . . .
C33 C 0.4991(3) 0.5413(2) 0.3269(2) 0.0327(11) Uani 1 1 d . . . . .
C34 C 0.9657(3) 0.0047(3) 0.1314(2) 0.0342(11) Uani 1 1 d . . . . .
C35 C 0.5466(3) 0.5327(3) 0.3683(2) 0.0332(11) Uani 1 1 d . . . . .
C36 C 0.7400(3) 0.3097(3) 0.5240(2) 0.0345(11) Uani 1 1 d . . . . .
H36 H 0.730787 0.260435 0.539265 0.041 Uiso 1 1 calc R . . . .
C37 C 0.8508(3) 0.1315(3) 0.4807(2) 0.0323(11) Uani 1 1 d . . . . .
C38 C 0.7244(3) -0.0583(3) 0.2224(2) 0.0336(11) Uani 1 1 d . . . . .
C39 C 0.7932(3) 0.4491(3) 0.2942(2) 0.0305(10) Uani 1 1 d . . . . .
H39 H 0.790350 0.402357 0.316316 0.037 Uiso 1 1 calc R . . . .
C40 C 0.7639(3) 0.2076(3) -0.0164(2) 0.0328(11) Uani 1 1 d . . . . .
H40 H 0.712161 0.203964 -0.014191 0.039 Uiso 1 1 calc R . . . .
C41 C 0.9592(3) 0.3554(3) 0.3853(2) 0.0409(12) Uani 1 1 d . . . . .
C42 C 0.6420(3) 0.5902(3) 0.1051(2) 0.0348(11) Uani 1 1 d . . . . .
C43 C 1.0439(3) 0.2870(3) 0.1708(2) 0.0307(10) Uani 1 1 d . . . . .
C44 C 0.7158(3) -0.0138(2) 0.1704(2) 0.0294(10) Uani 1 1 d . . . . .
C45 C 0.4825(3) 0.2768(3) 0.4249(2) 0.0322(10) Uani 1 1 d . . . . .
C46 C 0.5031(3) 0.0193(3) 0.1999(2) 0.0354(11) Uani 1 1 d . . . . .
H46 H 0.540912 -0.000567 0.174051 0.042 Uiso 1 1 calc R . . . .
C47 C 0.6953(3) 0.5611(3) 0.0650(2) 0.0334(11) Uani 1 1 d . . . . .
C48 C 0.4505(3) 0.1189(3) 0.2479(2) 0.0326(11) Uani 1 1 d . . . . .
C49 C 0.9953(3) 0.4031(3) 0.0475(2) 0.0374(11) Uani 1 1 d . . . . .
H49 H 1.029718 0.399789 0.074142 0.045 Uiso 1 1 calc R . . . .
C50 C 0.5907(3) 0.3850(3) -0.0179(2) 0.0393(12) Uani 1 1 d . . . . .
H50 H 0.607838 0.431900 -0.035408 0.047 Uiso 1 1 calc R . . . .
C51 C 0.5153(3) -0.0389(3) 0.3814(2) 0.0330(11) Uani 1 1 d . . . . .
H51 H 0.525262 -0.079851 0.361695 0.040 Uiso 1 1 calc R . . . .
C52 C 0.7364(3) 0.0692(3) 0.5250(2) 0.0392(12) Uani 1 1 d . . . . .
H52 H 0.684812 0.063440 0.527816 0.047 Uiso 1 1 calc R . . . .
C53 C 0.7835(3) -0.0895(3) 0.4067(2) 0.0366(11) Uani 1 1 d . . . . .
C54 C 0.9738(3) -0.0410(3) 0.1829(2) 0.0354(11) Uani 1 1 d . . . . .
C55 C 1.1026(3) 0.3179(3) 0.1902(2) 0.0379(12) Uani 1 1 d . . . . .
H55 H 1.095984 0.358074 0.211230 0.045 Uiso 1 1 calc R . . . .
C56 C 0.7669(3) 0.4572(3) 0.4797(2) 0.0390(12) Uani 1 1 d . . . . .
H56 H 0.775968 0.506663 0.465134 0.047 Uiso 1 1 calc R . . . .
C57 C 1.1236(3) 0.1960(3) 0.1283(2) 0.0390(12) Uani 1 1 d . . . . .
H57 H 1.130881 0.155442 0.107790 0.047 Uiso 1 1 calc R . . . .
C58 C 0.8592(3) -0.0851(3) 0.4035(2) 0.0373(12) Uani 1 1 d . . . . .
C59 C 0.4297(3) 0.0387(3) 0.4336(2) 0.0351(11) Uani 1 1 d . . . . .
H59 H 0.380240 0.048341 0.449010 0.042 Uiso 1 1 calc R . . . .
O12 O 0.0374(3) 0.8795(3) 0.3669(2) 0.0407(18) Uiso 0.691(12) 1 d . . P A 1
C60 C 0.4848(3) 0.0836(3) 0.4415(2) 0.0325(11) Uani 1 1 d . . . . .
H60 H 0.474286 0.123604 0.462245 0.039 Uiso 1 1 calc R . . . .
C61 C 0.9199(3) 0.4120(3) 0.0671(2) 0.0317(10) Uani 1 1 d . . . . .
C62 C 0.8930(3) 0.4131(3) -0.0331(2) 0.0369(11) Uani 1 1 d . . . . .
H62 H 0.858880 0.416183 -0.059979 0.044 Uiso 1 1 calc R . . . .
C63 C 0.9577(3) -0.0204(3) 0.0792(2) 0.0389(12) Uani 1 1 d . . . . .
H63 H 0.950577 0.011224 0.044775 0.047 Uiso 1 1 calc R . . . .
C64 C 1.0801(3) 0.0998(3) 0.3244(2) 0.0391(12) Uani 1 1 d . . . . .
C65 C 1.0660(3) 0.1619(3) 0.3505(2) 0.0362(12) Uani 1 1 d . . . . .
C66 C 0.9187(3) 0.2188(3) -0.0242(2) 0.0366(11) Uani 1 1 d . . . . .
H66 H 0.970372 0.223433 -0.026745 0.044 Uiso 1 1 calc R . . . .
C67 C 0.8248(3) 0.5365(3) 0.2249(2) 0.0364(11) Uani 1 1 d . . . . .
C68 C 0.4446(3) -0.0205(3) 0.4036(2) 0.0360(11) Uani 1 1 d . . . . .
H68 H 0.404726 -0.049149 0.398234 0.043 Uiso 1 1 calc R . . . .
C69 C 0.3723(3) 0.2937(3) 0.1566(2) 0.0377(11) Uani 1 1 d . . . . .
H69 H 0.355228 0.246582 0.173357 0.045 Uiso 1 1 calc R . . . .
C70 C 0.4247(3) 0.4347(3) 0.1052(2) 0.0397(12) Uani 1 1 d . . . . .
H70 H 0.442749 0.481265 0.087700 0.048 Uiso 1 1 calc R . . . .
C71 C 0.4314(3) 0.2820(3) 0.3868(2) 0.0350(11) Uani 1 1 d . . . . .
C72 C 0.8083(3) 0.2401(3) -0.0673(2) 0.0399(12) Uani 1 1 d . . . . .
H72 H 0.786485 0.259276 -0.100499 0.048 Uiso 1 1 calc R . . . .
C73 C 0.9535(3) 0.4029(3) 0.3338(3) 0.0402(12) Uani 1 1 d . . . . .
C74 C 0.7411(3) -0.0339(3) 0.1151(2) 0.0353(11) Uani 1 1 d . . . . .
H74 H 0.734671 -0.004096 0.079611 0.042 Uiso 1 1 calc R . . . .
C75 C 1.0170(3) 0.3994(3) -0.0121(2) 0.0419(13) Uani 1 1 d . . . . .
H75 H 1.067549 0.393505 -0.026687 0.050 Uiso 1 1 calc R . . . .
C76 C 0.5050(3) 0.2854(3) -0.0075(3) 0.0413(13) Uani 1 1 d . . . . .
H76 H 0.463370 0.265776 -0.019224 0.050 Uiso 1 1 calc R . . . .
C77 C 0.7696(3) 0.5603(3) 0.2680(2) 0.0430(13) Uani 1 1 d . . . . .
C78 C 0.7504(3) 0.6032(3) 0.0274(2) 0.0396(12) Uani 1 1 d . . . . .
H78 H 0.786698 0.583010 0.000611 0.047 Uiso 1 1 calc R . . . .
C79 C 0.4180(3) 0.6389(3) 0.1904(3) 0.0449(14) Uani 1 1 d . . . . .
C80 C 0.7974(3) 0.4236(3) 0.5271(2) 0.0445(13) Uani 1 1 d . . . . .
H80 H 0.828608 0.450447 0.545093 0.053 Uiso 1 1 calc R . . . .
C81 C 0.5237(3) 0.5438(3) 0.4265(2) 0.0400(12) Uani 1 1 d . . . . .
H81 H 0.556075 0.537216 0.454750 0.048 Uiso 1 1 calc R . . . .
C82 C 0.3917(3) 0.0765(3) 0.2799(2) 0.0370(11) Uani 1 1 d . . . . .
H82 H 0.355073 0.095407 0.307268 0.044 Uiso 1 1 calc R . . . .
C83 C 0.7376(3) -0.1222(3) 0.4578(2) 0.0458(14) Uani 1 1 d . . . . .
H83 H 0.685897 -0.125112 0.459781 0.055 Uiso 1 1 calc R . . . .
C84 C 0.5311(3) 0.3543(3) -0.0339(3) 0.0430(13) Uani 1 1 d . . . . .
H84 H 0.506978 0.380111 -0.063407 0.052 Uiso 1 1 calc R . . . .
C85 C 0.7834(3) 0.3515(3) 0.5491(2) 0.0420(13) Uani 1 1 d . . . . .
H85 H 0.804321 0.330578 0.582300 0.050 Uiso 1 1 calc R . . . .
C86 C 0.4439(3) -0.0222(3) 0.2306(3) 0.0417(12) Uani 1 1 d . . . . .
H86 H 0.440224 -0.071015 0.224956 0.050 Uiso 1 1 calc R . . . .
C87 C 0.9673(3) 0.4039(3) -0.0514(2) 0.0432(13) Uani 1 1 d . . . . .
H87 H 0.984688 0.400554 -0.091952 0.052 Uiso 1 1 calc R . . . .
C88 C 1.1805(3) 0.2274(3) 0.1476(3) 0.0472(14) Uani 1 1 d . . . . .
H88 H 1.228073 0.207573 0.140470 0.057 Uiso 1 1 calc R . . . .
C89 C 0.8915(3) 0.0847(3) 0.5147(2) 0.0419(13) Uani 1 1 d . . . . .
H89 H 0.943229 0.089564 0.511338 0.050 Uiso 1 1 calc R . . . .
C90 C 0.6418(3) 0.6635(3) 0.1089(3) 0.0440(13) Uani 1 1 d . . . . .
H90 H 0.605773 0.683928 0.135812 0.053 Uiso 1 1 calc R . . . .
C91 C 0.3587(3) 0.3250(3) 0.1017(3) 0.0454(13) Uani 1 1 d . . . . .
H91 H 0.330400 0.298970 0.080740 0.055 Uiso 1 1 calc R . . . .
C92 C 1.1196(3) 0.2146(4) 0.3483(2) 0.0444(13) Uani 1 1 d . . . . .
H92 H 1.109305 0.256416 0.366722 0.053 Uiso 1 1 calc R . . . .
C93 C 0.7760(4) -0.0992(3) 0.1141(3) 0.0481(14) Uani 1 1 d . . . . .
H93 H 0.792977 -0.114963 0.077032 0.058 Uiso 1 1 calc R . . . .
C94 C 0.3848(3) 0.3931(3) 0.0761(3) 0.0475(14) Uani 1 1 d . . . . .
H94 H 0.375228 0.411665 0.037682 0.057 Uiso 1 1 calc R . . . .
C95 C 0.4522(3) 0.5647(3) 0.4417(3) 0.0484(14) Uani 1 1 d . . . . .
H95 H 0.435382 0.574142 0.480950 0.058 Uiso 1 1 calc R . . . .
C96 C 1.1709(3) 0.2873(3) 0.1773(3) 0.0461(14) Uani 1 1 d . . . . .
H96 H 1.212175 0.307650 0.188890 0.055 Uiso 1 1 calc R . . . .
C97 C 0.7610(3) -0.1240(3) 0.2215(3) 0.0452(14) Uani 1 1 d . . . . .
H97 H 0.767685 -0.154042 0.256848 0.054 Uiso 1 1 calc R . . . .
C98 C 0.4268(3) 0.5612(3) 0.3423(2) 0.0417(12) Uani 1 1 d . . . . .
H98 H 0.394291 0.567048 0.314136 0.050 Uiso 1 1 calc R . . . .
C99 C 0.3889(3) 0.0066(3) 0.2702(3) 0.0422(13) Uani 1 1 d . . . . .
H99 H 0.348920 -0.023312 0.290579 0.051 Uiso 1 1 calc R . . . .
N37 N 0.3643(3) 0.1020(3) 0.0581(3) 0.0625(15) Uani 1 1 d . . . . .
C100 C 0.4672(3) 0.3029(3) 0.4789(3) 0.0463(14) Uani 1 1 d . . . . .
H100 H 0.502145 0.300362 0.505030 0.056 Uiso 1 1 calc R . . . .
C101 C 0.4038(3) 0.5723(3) 0.4008(3) 0.0469(14) Uani 1 1 d . . . . .
H101 H 0.354381 0.585202 0.413124 0.056 Uiso 1 1 calc R . . . .
C102 C 0.8833(3) 0.2452(3) -0.0709(2) 0.0450(13) Uani 1 1 d . . . . .
H102 H 0.911762 0.267715 -0.106698 0.054 Uiso 1 1 calc R . . . .
C103 C 0.3626(3) 0.3131(3) 0.4007(3) 0.0457(14) Uani 1 1 d . . . . .
H103 H 0.327938 0.316879 0.374294 0.055 Uiso 1 1 calc R . . . .
C104 C 0.8524(4) 0.5820(3) 0.1732(3) 0.0468(14) Uani 1 1 d . . . . .
H104 H 0.890885 0.567666 0.144729 0.056 Uiso 1 1 calc R . . . .
O13 O 0.5533(4) 0.2586(3) 0.6068(2) 0.0874(18) Uani 1 1 d . . . . .
B1 B 0.6872(3) 0.5034(3) 0.3650(2) 0.0301(11) Uani 1 1 d . . . . .
H1 H 0.693910 0.544120 0.387279 0.036 Uiso 1 1 calc R . . . .
O14 O 1.1174(3) 0.4988(4) 0.2259(3) 0.106(2) Uani 1 1 d . . . . .
C105 C 1.2028(3) 0.1410(4) 0.2906(3) 0.0563(17) Uani 1 1 d . . . . .
H105 H 1.250702 0.135065 0.269468 0.068 Uiso 1 1 calc R . . . .
N38 N 0.7928(4) 0.0426(4) -0.0937(3) 0.0759(18) Uani 1 1 d . . . . .
B2 B 0.9685(3) 0.1439(3) 0.0993(2) 0.0289(11) Uani 1 1 d . . . . .
H2C H 1.006169 0.139978 0.063489 0.035 Uiso 1 1 calc R . . . .
B3 B 0.7278(3) 0.4337(3) 0.0368(2) 0.0289(11) Uani 1 1 d . . . . .
H3C H 0.736189 0.451732 -0.006623 0.035 Uiso 1 1 calc R . . . .
C106 C 0.3985(3) 0.3329(4) 0.4929(3) 0.0575(17) Uani 1 1 d . . . . .
H106 H 0.385922 0.350629 0.529760 0.069 Uiso 1 1 calc R . . . .
C107 C 1.1499(3) 0.0878(4) 0.2930(2) 0.0470(14) Uani 1 1 d . . . . .
H107 H 1.160481 0.045971 0.274539 0.056 Uiso 1 1 calc R . . . .
C108 C 0.9565(4) 0.4767(3) 0.3328(3) 0.0529(15) Uani 1 1 d . . . . .
H108 H 0.952821 0.509065 0.297929 0.064 Uiso 1 1 calc R . . . .
C109 C 0.7758(3) 0.0231(3) 0.5589(3) 0.0490(15) Uani 1 1 d . . . . .
H109 H 0.750903 -0.014676 0.586398 0.059 Uiso 1 1 calc R . . . .
B4 B 0.4277(3) 0.2471(3) 0.2812(2) 0.0288(11) Uani 1 1 d . . . . .
H4C H 0.374520 0.233688 0.292985 0.035 Uiso 1 1 calc R . . . .
C110 C 0.8519(3) 0.0307(3) 0.5539(3) 0.0506(15) Uani 1 1 d . . . . .
H110 H 0.877392 -0.002270 0.578143 0.061 Uiso 1 1 calc R . . . .
C111 C 1.1887(3) 0.2024(4) 0.3176(3) 0.0541(16) Uani 1 1 d . . . . .
H111 H 1.227006 0.236598 0.315095 0.065 Uiso 1 1 calc R . . . .
C112 C 0.7868(4) -0.1423(3) 0.1656(3) 0.0526(16) Uani 1 1 d . . . . .
H112 H 0.812824 -0.185796 0.162665 0.063 Uiso 1 1 calc R . . . .
B5 B 0.6898(3) -0.0503(3) 0.3363(2) 0.0286(11) Uani 1 1 d . . . . .
H5C H 0.663721 -0.097956 0.346004 0.034 Uiso 1 1 calc R . . . .
C113 C 0.4288(4) 0.0861(4) 0.0267(4) 0.0642(19) Uani 1 1 d . . . . .
C114 C 0.9608(4) -0.0938(3) 0.0799(3) 0.0525(15) Uani 1 1 d . . . . .
H114 H 0.956395 -0.113427 0.044933 0.063 Uiso 1 1 calc R . . . .
C115 C 0.8925(3) -0.1128(4) 0.4519(3) 0.0525(16) Uani 1 1 d . . . . .
H115 H 0.944215 -0.109951 0.450152 0.063 Uiso 1 1 calc R . . . .
C116 C 0.9760(3) -0.1155(3) 0.1837(3) 0.0482(14) Uani 1 1 d . . . . .
H116 H 0.981125 -0.147054 0.218648 0.058 Uiso 1 1 calc R . . . .
B6 B 0.9528(3) 0.2150(3) 0.4135(2) 0.0333(12) Uani 1 1 d . . . . .
H6 H 0.979072 0.221072 0.447119 0.040 Uiso 1 1 calc R . . . .
C117 C 0.0948(3) 0.8813(4) 0.3283(3) 0.0581(18) Uani 1 1 d . . . . .
C118 C 0.3479(3) 0.3376(4) 0.4541(3) 0.0601(18) Uani 1 1 d . . . . .
H118 H 0.301636 0.358551 0.465237 0.072 Uiso 1 1 calc R . . . .
C119 C 0.7257(4) 0.0557(4) -0.0682(3) 0.0570(16) Uani 1 1 d . . . . .
C120 C 0.7493(4) 0.6759(3) 0.0313(3) 0.0520(15) Uani 1 1 d . . . . .
H120 H 0.785223 0.706882 0.006063 0.062 Uiso 1 1 calc R . . . .
C121 C 0.6961(4) 0.7049(3) 0.0719(3) 0.0554(16) Uani 1 1 d . . . . .
H121 H 0.697781 0.754924 0.073873 0.066 Uiso 1 1 calc R . . . .
C122 C 0.7713(4) -0.1499(4) 0.5049(3) 0.0606(18) Uani 1 1 d . . . . .
H122 H 0.742119 -0.173310 0.540078 0.073 Uiso 1 1 calc R . . . .
N39 N 1.2095(4) 0.4591(4) 0.2737(3) 0.084(2) Uani 1 1 d . . . . .
C123 C 0.9704(4) -0.1408(3) 0.1318(3) 0.0571(17) Uani 1 1 d . . . . .
H123 H 0.973081 -0.191062 0.130436 0.068 Uiso 1 1 calc R . . . .
C124 C 0.8208(4) 0.6497(4) 0.1654(3) 0.0644(19) Uani 1 1 d . . . . .
H124 H 0.838026 0.681780 0.130315 0.077 Uiso 1 1 calc R . . . .
C125 C 0.9674(4) 0.3800(4) 0.4377(3) 0.0664(19) Uani 1 1 d . . . . .
H125 H 0.970203 0.348116 0.472957 0.080 Uiso 1 1 calc R . . . .
C126 C 0.7393(4) 0.6289(3) 0.2590(3) 0.0596(17) Uani 1 1 d . . . . .
H126 H 0.702406 0.644724 0.287992 0.072 Uiso 1 1 calc R . . . .
C127 C 0.8472(4) -0.1445(4) 0.5023(3) 0.0633(19) Uani 1 1 d . . . . .
H127 H 0.868239 -0.163049 0.536125 0.076 Uiso 1 1 calc R . . . .
C128 C 0.8473(4) 0.0223(5) -0.0549(4) 0.078(2) Uani 1 1 d . . . . .
H12A H 0.883221 0.061532 -0.059315 0.117 Uiso 1 1 calc GR . . . .
H12B H 0.872431 -0.021130 -0.065859 0.117 Uiso 1 1 calc GR . . . .
H12C H 0.822523 0.013052 -0.013604 0.117 Uiso 1 1 calc GR . . . .
C129 C 0.9653(5) 0.5010(4) 0.3851(4) 0.079(2) Uani 1 1 d . . . . .
H129 H 0.967276 0.551243 0.386243 0.094 Uiso 1 1 calc R . . . .
C130 C 0.7647(4) 0.6721(4) 0.2070(3) 0.067(2) Uani 1 1 d . . . . .
H130 H 0.743885 0.718110 0.199080 0.080 Uiso 1 1 calc R . . . .
C131 C 0.4835(5) 0.2585(4) 0.6413(3) 0.077(2) Uani 1 1 d . . . . .
H131 H 0.439860 0.275410 0.627444 0.093 Uiso 1 1 calc R . . . .
C132 C 0.3679(4) 0.7025(4) 0.1821(3) 0.0653(19) Uani 1 1 d . . . . .
H13A H 0.389800 0.743872 0.195518 0.078 Uiso 1 1 calc R . . . .
H13B H 0.367175 0.715283 0.139116 0.078 Uiso 1 1 calc R . . . .
C133 C 0.3027(4) 0.1286(4) 0.0308(4) 0.068(2) Uani 1 1 d . . . . .
H13E H 0.303603 0.181262 0.025317 0.101 Uiso 1 1 calc GR . . . .
H13F H 0.256859 0.110902 0.056386 0.101 Uiso 1 1 calc GR . . . .
H13G H 0.305615 0.111829 -0.007762 0.101 Uiso 1 1 calc GR . . . .
O15 O 0.4211(5) 0.1817(4) 0.8068(4) 0.130(3) Uani 1 1 d . . . . .
C134 C 1.1835(4) 0.4836(5) 0.2247(4) 0.079(2) Uani 1 1 d . . . . .
C135 C 0.9711(6) 0.4541(5) 0.4354(4) 0.086(3) Uani 1 1 d . . . . .
H135 H 0.977949 0.473234 0.470132 0.104 Uiso 1 1 calc R . . . .
C136 C 0.4355(4) 0.0909(4) -0.0389(4) 0.076(2) Uani 1 1 d . . . . .
H13H H 0.486699 0.083609 -0.056065 0.114 Uiso 1 1 calc GR . . . .
H13I H 0.419855 0.138460 -0.055174 0.114 Uiso 1 1 calc GR . . . .
H13J H 0.404242 0.053895 -0.048511 0.114 Uiso 1 1 calc GR . . . .
C137 C 0.1575(5) 0.8313(5) 0.3424(4) 0.092(3) Uani 1 1 d . . . . .
H13C H 0.169890 0.838186 0.381386 0.110 Uiso 1 1 calc R . . . .
H13D H 0.141443 0.780710 0.344884 0.110 Uiso 1 1 calc R . . . .
C138 C 1.2839(4) 0.4379(5) 0.2747(4) 0.080(2) Uani 1 1 d . . . . .
H13N H 1.286009 0.385394 0.282756 0.120 Uiso 1 1 calc GR . . . .
H13O H 1.302924 0.458923 0.305744 0.120 Uiso 1 1 calc GR . . . .
H13P H 1.313865 0.454760 0.236138 0.120 Uiso 1 1 calc GR . . . .
C139 C 0.3587(5) 0.1003(4) 0.1205(4) 0.083(3) Uani 1 1 d . . . . .
H13K H 0.396632 0.069043 0.134904 0.124 Uiso 1 1 calc GR . . . .
H13L H 0.310082 0.081634 0.140139 0.124 Uiso 1 1 calc GR . . . .
H13M H 0.365420 0.148961 0.129456 0.124 Uiso 1 1 calc GR . . . .
C140 C 0.4179(5) 0.2268(5) 0.7449(4) 0.082(2) Uani 1 1 d . . . . .
H14S H 0.379143 0.206554 0.726731 0.098 Uiso 1 1 calc R . . . .
H14T H 0.404730 0.276868 0.750237 0.098 Uiso 1 1 calc R . . . .
C141 C 1.2346(5) 0.4925(6) 0.1685(4) 0.097(3) Uani 1 1 d . . . . .
H14M H 1.206833 0.501236 0.135538 0.146 Uiso 1 1 calc GR . . . .
H14N H 1.263448 0.448837 0.165257 0.146 Uiso 1 1 calc GR . . . .
H14O H 1.267619 0.533444 0.167037 0.146 Uiso 1 1 calc GR . . . .
C142 C 0.4891(5) 0.2267(5) 0.7046(4) 0.079(2) Uani 1 1 d . . . . .
H14U H 0.506575 0.176708 0.705065 0.095 Uiso 1 1 calc R . . . .
H14V H 0.525707 0.254664 0.719147 0.095 Uiso 1 1 calc R . . . .
S05X S 0.3169(4) 0.8217(4) 0.3361(4) 0.065(3) Uiso 0.252(7) 1 d . . P B 1
C143 C 0.2255(5) 0.8466(6) 0.2947(5) 0.113(4) Uani 1 1 d . . . . .
H14A H 0.227353 0.897801 0.277007 0.136 Uiso 0.5864 1 calc R . P B 1
H14B H 0.224371 0.816695 0.262840 0.136 Uiso 0.4135 1 calc R . P B 1
C144 C 0.6737(6) 0.0898(5) -0.1082(5) 0.100(3) Uani 1 1 d . . . . .
H14G H 0.667742 0.058278 -0.137506 0.150 Uiso 1 1 calc GR . . . .
H14H H 0.693872 0.136350 -0.128628 0.150 Uiso 1 1 calc GR . . . .
H14I H 0.625857 0.096744 -0.084269 0.150 Uiso 1 1 calc GR . . . .
C145 C 0.2917(5) 0.6935(6) 0.2125(5) 0.116(4) Uani 1 1 d . . . . .
H14C H 0.273165 0.643685 0.215578 0.140 Uiso 0.345(8) 1 calc R . P C 2
H14D H 0.258192 0.727464 0.193756 0.140 Uiso 0.345(8) 1 calc R . P C 2
H14E H 0.271111 0.649832 0.201562 0.140 Uiso 0.655(8) 1 calc R . P C 3
H14F H 0.263492 0.734833 0.196854 0.140 Uiso 0.655(8) 1 calc R . P C 3
C146 C 0.8262(6) 0.0591(7) -0.1558(4) 0.118(4) Uani 1 1 d . . . . .
H14J H 0.787656 0.069507 -0.180157 0.177 Uiso 1 1 calc GR . . . .
H14K H 0.854492 0.017822 -0.167977 0.177 Uiso 1 1 calc GR . . . .
H14L H 0.858916 0.101037 -0.160912 0.177 Uiso 1 1 calc GR . . . .
C147 C 1.1610(6) 0.4437(9) 0.3303(6) 0.146(5) Uani 1 1 d . . . . .
H14P H 1.134390 0.487199 0.339249 0.218 Uiso 1 1 calc GR . . . .
H14Q H 1.190008 0.427676 0.361479 0.218 Uiso 1 1 calc GR . . . .
H14R H 1.125801 0.405788 0.328251 0.218 Uiso 1 1 calc GR . . . .
O16 O 0.0181(9) 0.8527(9) 0.3239(7) 0.064(5) Uiso 0.309(12) 1 d . . P A 2
S1 S 0.3102(4) 0.7208(4) 0.2987(3) 0.079(3) Uiso 0.345(8) 1 d . . P B 2
S1A S 0.27569(16) 0.68656(16) 0.28944(13) 0.0597(11) Uiso 0.655(8) 1 d . . P C
3
S0AA S 0.30221(17) 0.78826(17) 0.30537(14) 0.0761(11) Uiso 0.748(7) 1 d . . P B
2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni01 O2 2.146(3) . ?
Ni01 O4 2.074(3) . ?
Ni01 N3 2.100(4) . ?
Ni01 N8 2.087(4) . ?
Ni01 N14 2.075(4) . ?
Ni01 N18 2.090(4) . ?
Ni02 O1 2.108(3) . ?
Ni02 O5 2.089(3) . ?
Ni02 N5 2.112(4) . ?
Ni02 N7 2.085(4) . ?
Ni02 N11 2.120(4) . ?
Ni02 N13 2.094(4) . ?
Ni03 O3 2.118(3) . ?
Ni03 O6 2.112(4) . ?
Ni03 N16 2.085(4) . ?
Ni03 N23 2.080(4) . ?
Ni03 N29 2.084(4) . ?
Ni03 N36 2.095(4) . ?
Ni04 O8 2.111(4) . ?
Ni04 N12 1.992(4) . ?
Ni04 N20 2.022(4) . ?
Ni04 N25 2.009(4) . ?
Ni04 O9 2.117(4) . ?
Ni04 C79 2.442(5) . ?
Ni05 N22 2.016(4) . ?
Ni05 N30 2.015(4) . ?
Ni05 N33 2.002(5) . ?
Ni05 O10 2.104(4) 1_645 ?
Ni05 O12 2.110(5) 1_645 ?
Ni05 C117 2.414(6) 1_645 ?
Ni05 O16 2.095(16) 1_645 ?
N1 C18 1.351(6) . ?
N1 C24 1.400(6) . ?
N1 B2 1.549(6) . ?
O7 C119 1.189(8) . ?
O8 C79 1.233(7) . ?
N2 C1 1.401(6) . ?
N2 C14 1.344(7) . ?
N2 B1 1.535(7) . ?
N3 C3 1.322(6) . ?
N3 C7 1.406(6) . ?
N4 C4 1.345(6) . ?
N4 C30 1.388(6) . ?
N4 B2 1.534(7) . ?
N5 C23 1.318(6) . ?
N5 C32 1.395(6) . ?
N6 C17 1.345(6) . ?
N6 C29 1.396(6) . ?
N6 B3 1.532(6) . ?
N7 C6 1.392(6) . ?
N7 C14 1.321(6) . ?
N8 C13 1.305(6) . ?
N8 C44 1.395(6) . ?
N9 C13 1.348(6) . ?
N9 C38 1.393(6) . ?
N9 B5 1.542(6) . ?
N10 C2 1.334(6) . ?
N10 C19 1.390(6) . ?
N10 B4 1.560(7) . ?
N11 C15 1.306(6) . ?
N11 C45 1.408(6) . ?
N12 C21 1.313(6) . ?
N12 C33 1.400(6) . ?
N13 C11 1.329(6) . ?
N13 C27 1.396(6) . ?
N14 C10 1.330(6) . ?
N14 C25 1.391(6) . ?
N15 C8 1.347(6) . ?
N15 C41 1.392(7) . ?
N15 B6 1.534(7) . ?
N16 C4 1.308(6) . ?
N16 C43 1.397(6) . ?
N17 C3 1.344(6) . ?
N17 C16 1.390(6) . ?
N17 B3 1.552(7) . ?
N18 C18 1.315(6) . ?
N18 C31 1.393(6) . ?
N19 C39 1.350(6) . ?
N19 C77 1.373(7) . ?
N19 B1 1.552(7) . ?
N20 C5 1.335(6) . ?
N20 C42 1.388(7) . ?
N21 C9 1.352(6) . ?
N21 C34 1.398(6) . ?
N21 B2 1.553(7) . ?
N22 C12 1.317(6) . ?
N22 C58 1.401(6) . ?
N23 C8 1.314(6) . ?
N23 C73 1.398(7) . ?
N24 C12 1.350(6) . ?
N24 C53 1.383(6) . ?
N24 B5 1.545(7) . ?
N25 C2 1.333(6) . ?
N25 C22 1.394(6) . ?
N26 C10 1.351(6) . ?
N26 C48 1.391(7) . ?
N26 B4 1.544(6) . ?
N27 C5 1.339(6) . ?
N27 C47 1.384(6) . ?
N27 B3 1.563(7) . ?
N28 C21 1.342(6) . ?
N28 C35 1.401(6) . ?
N28 B1 1.562(7) . ?
N29 C17 1.325(6) . ?
N29 C61 1.399(6) . ?
N30 C9 1.330(6) . ?
N30 C54 1.388(7) . ?
N31 C15 1.357(6) . ?
N31 C71 1.401(6) . ?
N31 B4 1.535(7) . ?
N32 C11 1.338(6) . ?
N32 C20 1.394(6) . ?
N32 B5 1.549(6) . ?
N33 C26 1.322(6) . ?
N33 C64 1.394(7) . ?
O9 C79 1.254(7) . ?
N34 C26 1.337(7) . ?
N34 C65 1.402(6) . ?
N34 B6 1.559(7) . ?
N35 C23 1.350(6) . ?
N35 C37 1.389(6) . ?
N35 B6 1.538(7) . ?
N36 C39 1.311(6) . ?
N36 C67 1.385(6) . ?
O10 C117 1.168(8) . ?
C1 C6 1.400(7) . ?
C1 C56 1.384(7) . ?
O11 C113 1.256(8) . ?
C6 C36 1.407(7) . ?
C7 C16 1.397(7) . ?
C7 C28 1.386(7) . ?
C16 C50 1.391(7) . ?
C19 C22 1.398(7) . ?
C19 C69 1.395(7) . ?
C20 C27 1.406(7) . ?
C20 C51 1.393(7) . ?
C22 C70 1.391(7) . ?
C24 C31 1.395(7) . ?
C24 C66 1.398(7) . ?
C25 C46 1.394(7) . ?
C25 C48 1.401(7) . ?
C27 C60 1.402(6) . ?
C28 C76 1.394(7) . ?
C29 C61 1.391(7) . ?
C29 C62 1.396(7) . ?
C30 C43 1.404(7) . ?
C30 C57 1.406(7) . ?
C31 C40 1.394(7) . ?
C32 C37 1.389(7) . ?
C32 C52 1.402(7) . ?
C33 C35 1.392(7) . ?
C33 C98 1.385(7) . ?
C34 C54 1.394(7) . ?
C34 C63 1.386(7) . ?
C35 C81 1.386(7) . ?
C36 C85 1.373(8) . ?
C37 C89 1.394(7) . ?
C38 C44 1.395(7) . ?
C38 C97 1.404(7) . ?
C40 C72 1.384(7) . ?
C41 C73 1.403(8) . ?
C41 C125 1.384(8) . ?
C42 C47 1.400(7) . ?
C42 C90 1.393(7) . ?
C43 C55 1.400(7) . ?
C44 C74 1.389(7) . ?
C45 C71 1.385(7) . ?
C45 C100 1.390(7) . ?
C46 C86 1.384(8) . ?
C47 C78 1.395(8) . ?
C48 C82 1.396(7) . ?
C49 C61 1.407(7) . ?
C49 C75 1.382(8) . ?
C50 C84 1.373(8) . ?
C51 C68 1.382(7) . ?
C52 C109 1.371(7) . ?
C53 C58 1.390(7) . ?
C53 C83 1.402(7) . ?
C54 C116 1.398(8) . ?
C55 C96 1.385(7) . ?
C56 C80 1.384(8) . ?
C57 C88 1.374(8) . ?
C58 C115 1.399(7) . ?
C59 C60 1.378(7) . ?
C59 C68 1.394(8) . ?
O12 C117 1.264(8) . ?
C62 C87 1.384(8) . ?
C63 C114 1.380(8) . ?
C64 C65 1.392(8) . ?
C64 C107 1.405(7) . ?
C65 C92 1.396(8) . ?
C66 C102 1.381(8) . ?
C67 C77 1.419(7) . ?
C67 C104 1.392(8) . ?
C69 C91 1.382(8) . ?
C70 C94 1.388(8) . ?
C71 C103 1.402(7) . ?
C72 C102 1.378(8) . ?
C73 C108 1.387(8) . ?
C74 C93 1.383(7) . ?
C75 C87 1.387(8) . ?
C76 C84 1.405(8) . ?
C77 C126 1.404(8) . ?
C78 C120 1.383(8) . ?
C79 C132 1.516(8) . ?
C80 C85 1.391(9) . ?
C81 C95 1.378(8) . ?
C82 C99 1.367(8) . ?
C83 C122 1.379(8) . ?
C86 C99 1.407(8) . ?
C88 C96 1.394(9) . ?
C89 C110 1.386(8) . ?
C90 C121 1.374(9) . ?
C91 C94 1.389(9) . ?
C92 C111 1.386(8) . ?
C93 C112 1.384(8) . ?
C95 C101 1.395(8) . ?
C97 C112 1.390(8) . ?
C98 C101 1.393(8) . ?
N37 C113 1.343(9) . ?
N37 C133 1.442(8) . ?
N37 C139 1.425(10) . ?
C100 C106 1.391(8) . ?
C103 C118 1.362(9) . ?
C104 C124 1.398(9) . ?
O13 C131 1.400(10) . ?
O14 C134 1.247(9) . ?
C105 C107 1.393(9) . ?
C105 C111 1.392(10) . ?
N38 C119 1.317(10) . ?
N38 C128 1.467(11) . ?
N38 C146 1.456(10) . ?
C106 C118 1.391(9) . ?
C108 C129 1.383(10) . ?
C109 C110 1.398(8) . ?
C113 C136 1.490(12) . ?
C114 C123 1.420(9) . ?
C115 C127 1.380(9) . ?
C116 C123 1.371(9) . ?
C117 C137 1.532(9) . ?
C117 O16 1.544(18) . ?
C119 C144 1.516(11) . ?
C120 C121 1.403(9) . ?
C122 C127 1.398(10) . ?
N39 C134 1.323(11) . ?
N39 C138 1.429(10) . ?
N39 C147 1.451(13) . ?
C124 C130 1.398(10) . ?
C125 C135 1.390(11) . ?
C126 C130 1.368(10) . ?
C129 C135 1.376(12) . ?
C131 C142 1.519(11) . ?
C132 C145 1.466(12) . ?
O15 C140 1.567(12) . ?
C134 C141 1.464(13) . ?
C137 C143 1.529(12) . ?
C140 C142 1.480(12) . ?
S05X C143 2.091(13) . ?
C143 S0AA 1.811(8) . ?
C145 S1 2.204(15) . ?
C145 S1A 1.738(13) . ?
S1 S0AA 1.303(8) . ?

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
O4 Ni01 O2 178.79(14) . . ?
O4 Ni01 N3 94.93(14) . . ?
O4 Ni01 N8 93.92(14) . . ?
O4 Ni01 N14 90.01(15) . . ?
O4 Ni01 N18 92.64(14) . . ?
N3 Ni01 O2 85.38(14) . . ?
N8 Ni01 O2 85.78(13) . . ?
N8 Ni01 N3 171.15(15) . . ?
N8 Ni01 N18 90.08(15) . . ?
N14 Ni01 O2 88.82(14) . . ?
N14 Ni01 N3 90.54(15) . . ?
N14 Ni01 N8 89.73(15) . . ?
N14 Ni01 N18 177.35(15) . . ?
N18 Ni01 O2 88.53(14) . . ?
N18 Ni01 N3 89.24(15) . . ?
O1 Ni02 N5 85.18(13) . . ?
O1 Ni02 N11 86.41(13) . . ?
O5 Ni02 O1 177.70(14) . . ?
O5 Ni02 N5 94.53(14) . . ?
O5 Ni02 N11 93.88(14) . . ?
O5 Ni02 N13 87.72(15) . . ?
N5 Ni02 N11 171.59(15) . . ?
N7 Ni02 O1 89.14(14) . . ?
N7 Ni02 O5 93.14(15) . . ?
N7 Ni02 N5 90.44(15) . . ?
N7 Ni02 N11 89.22(15) . . ?
N7 Ni02 N13 178.89(15) . . ?
N13 Ni02 O1 90.00(14) . . ?
N13 Ni02 N5 90.18(15) . . ?
N13 Ni02 N11 90.04(15) . . ?
O6 Ni03 O3 178.00(14) . . ?
N16 Ni03 O3 85.26(14) . . ?
N16 Ni03 O6 96.00(15) . . ?
N16 Ni03 N36 169.88(16) . . ?
N23 Ni03 O3 89.23(15) . . ?
N23 Ni03 O6 92.33(15) . . ?
N23 Ni03 N16 89.77(15) . . ?
N23 Ni03 N29 177.56(16) . . ?
N23 Ni03 N36 89.71(16) . . ?
N29 Ni03 O3 90.04(15) . . ?
N29 Ni03 O6 88.45(15) . . ?
N29 Ni03 N16 87.85(15) . . ?
N29 Ni03 N36 92.54(16) . . ?
N36 Ni03 O3 84.63(15) . . ?
N36 Ni03 O6 94.11(16) . . ?
O8 Ni04 O9 61.21(17) . . ?
O8 Ni04 C79 30.32(19) . . ?
N12 Ni04 O8 98.06(16) . . ?
N12 Ni04 N20 102.79(17) . . ?
N12 Ni04 N25 95.79(17) . . ?
N12 Ni04 O9 112.60(17) . . ?
N12 Ni04 C79 108.34(18) . . ?
N20 Ni04 O8 98.76(17) . . ?
N20 Ni04 O9 140.90(17) . . ?
N20 Ni04 C79 121.95(19) . . ?
N25 Ni04 O8 156.11(16) . . ?
N25 Ni04 N20 97.03(16) . . ?
N25 Ni04 O9 95.45(17) . . ?
N25 Ni04 C79 126.1(2) . . ?
O9 Ni04 C79 30.90(19) . . ?
N22 Ni05 O10 153.86(18) . 1_645 ?
N22 Ni05 O12 96.82(19) . 1_645 ?
N22 Ni05 C117 126.4(2) . 1_645 ?
N22 Ni05 O16 93.5(5) . 1_645 ?
N30 Ni05 N22 97.10(16) . . ?
N30 Ni05 O10 97.19(18) . 1_645 ?
N30 Ni05 O12 146.78(19) . 1_645 ?
N30 Ni05 C117 121.19(19) . 1_645 ?
N30 Ni05 O16 113.7(5) . 1_645 ?
N33 Ni05 N22 99.26(17) . . ?
N33 Ni05 N30 97.38(17) . . ?
N33 Ni05 O10 100.46(19) . 1_645 ?
N33 Ni05 O12 109.91(19) . 1_645 ?
N33 Ni05 C117 110.1(2) . 1_645 ?
N33 Ni05 O16 144.5(5) . 1_645 ?
O10 Ni05 O12 60.3(2) 1_645 1_645 ?
O10 Ni05 C117 28.93(19) 1_645 1_645 ?
O12 Ni05 C117 31.6(2) 1_645 1_645 ?
C18 N1 C24 104.7(4) . . ?
C18 N1 B2 127.9(4) . . ?
C24 N1 B2 127.4(4) . . ?
C79 O8 Ni04 89.8(3) . . ?
C1 N2 B1 126.9(4) . . ?
C14 N2 C1 105.1(4) . . ?
C14 N2 B1 127.8(4) . . ?
C3 N3 Ni01 122.8(3) . . ?
C3 N3 C7 103.9(4) . . ?
C7 N3 Ni01 132.0(3) . . ?
C4 N4 C30 104.4(4) . . ?
C4 N4 B2 128.9(4) . . ?
C30 N4 B2 126.6(4) . . ?
C23 N5 Ni02 123.3(3) . . ?
C23 N5 C32 103.7(4) . . ?
C32 N5 Ni02 133.0(3) . . ?
C17 N6 C29 105.2(4) . . ?
C17 N6 B3 126.8(4) . . ?
C29 N6 B3 127.9(4) . . ?
C6 N7 Ni02 131.3(3) . . ?
C14 N7 Ni02 122.0(3) . . ?
C14 N7 C6 104.2(4) . . ?
C13 N8 Ni01 123.9(3) . . ?
C13 N8 C44 104.6(4) . . ?
C44 N8 Ni01 131.0(3) . . ?
C13 N9 C38 104.3(4) . . ?
C13 N9 B5 128.7(4) . . ?
C38 N9 B5 127.0(4) . . ?
C2 N10 C19 105.6(4) . . ?
C2 N10 B4 129.8(4) . . ?
C19 N10 B4 124.5(4) . . ?
C15 N11 Ni02 123.0(3) . . ?
C15 N11 C45 104.0(4) . . ?
C45 N11 Ni02 132.9(3) . . ?
C21 N12 Ni04 127.8(3) . . ?
C21 N12 C33 104.8(4) . . ?
C33 N12 Ni04 127.3(3) . . ?
C11 N13 Ni02 122.8(3) . . ?
C11 N13 C27 104.3(4) . . ?
C27 N13 Ni02 130.9(3) . . ?
C10 N14 Ni01 121.0(3) . . ?
C10 N14 C25 104.6(4) . . ?
C25 N14 Ni01 132.9(3) . . ?
C8 N15 C41 104.7(4) . . ?
C8 N15 B6 127.4(4) . . ?
C41 N15 B6 127.7(4) . . ?
C4 N16 Ni03 122.9(3) . . ?
C4 N16 C43 104.4(4) . . ?
C43 N16 Ni03 132.5(3) . . ?
C3 N17 C16 104.6(4) . . ?
C3 N17 B3 129.8(4) . . ?
C16 N17 B3 125.5(4) . . ?
C18 N18 Ni01 122.9(3) . . ?
C18 N18 C31 104.8(4) . . ?
C31 N18 Ni01 129.9(3) . . ?
C39 N19 C77 104.6(4) . . ?
C39 N19 B1 130.2(4) . . ?
C77 N19 B1 124.6(4) . . ?
C5 N20 Ni04 124.2(3) . . ?
C5 N20 C42 104.3(4) . . ?
C42 N20 Ni04 131.2(3) . . ?
C9 N21 C34 105.5(4) . . ?
C9 N21 B2 129.5(4) . . ?
C34 N21 B2 124.8(4) . . ?
C12 N22 Ni05 126.3(3) . . ?
C12 N22 C58 104.4(4) . . ?
C58 N22 Ni05 128.9(3) . . ?
C8 N23 Ni03 122.8(3) . . ?
C8 N23 C73 104.6(4) . . ?
C73 N23 Ni03 131.2(4) . . ?
C12 N24 C53 105.3(4) . . ?
C12 N24 B5 129.8(4) . . ?
C53 N24 B5 124.9(4) . . ?
C2 N25 Ni04 129.6(3) . . ?
C2 N25 C22 104.1(4) . . ?
C22 N25 Ni04 125.0(3) . . ?
C10 N26 C48 106.0(4) . . ?
C10 N26 B4 125.5(4) . . ?
C48 N26 B4 128.4(4) . . ?
C5 N27 C47 105.6(4) . . ?
C5 N27 B3 129.8(4) . . ?
C47 N27 B3 124.6(4) . . ?
C21 N28 C35 105.0(4) . . ?
C21 N28 B1 128.8(4) . . ?
C35 N28 B1 125.9(4) . . ?
C17 N29 Ni03 123.2(3) . . ?
C17 N29 C61 104.0(4) . . ?
C61 N29 Ni03 131.0(3) . . ?
C9 N30 Ni05 128.2(4) . . ?
C9 N30 C54 105.0(4) . . ?
C54 N30 Ni05 126.8(3) . . ?
C15 N31 C71 103.8(4) . . ?
C15 N31 B4 129.4(4) . . ?
C71 N31 B4 126.7(4) . . ?
C11 N32 C20 106.0(4) . . ?
C11 N32 B5 128.1(4) . . ?
C20 N32 B5 125.8(4) . . ?
C26 N33 Ni05 125.2(4) . . ?
C26 N33 C64 104.3(5) . . ?
C64 N33 Ni05 130.5(3) . . ?
C79 O9 Ni04 89.0(3) . . ?
C26 N34 C65 105.1(4) . . ?
C26 N34 B6 130.6(4) . . ?
C65 N34 B6 124.3(4) . . ?
C23 N35 C37 104.4(4) . . ?
C23 N35 B6 129.1(4) . . ?
C37 N35 B6 126.4(4) . . ?
C39 N36 Ni03 123.3(3) . . ?
C39 N36 C67 104.9(4) . . ?
C67 N36 Ni03 131.8(4) . . ?
C117 O10 Ni05 90.4(4) . 1_465 ?
C6 C1 N2 106.2(4) . . ?
C56 C1 N2 131.7(5) . . ?
C56 C1 C6 122.1(5) . . ?
N25 C2 N10 114.8(4) . . ?
N3 C3 N17 115.7(4) . . ?
N16 C4 N4 115.9(4) . . ?
N20 C5 N27 114.5(4) . . ?
N7 C6 C1 109.3(4) . . ?
N7 C6 C36 130.8(5) . . ?
C1 C6 C36 119.9(5) . . ?
C16 C7 N3 108.3(4) . . ?
C28 C7 N3 130.9(4) . . ?
C28 C7 C16 120.8(4) . . ?
N23 C8 N15 115.4(4) . . ?
N30 C9 N21 113.9(4) . . ?
N14 C10 N26 114.0(4) . . ?
N13 C11 N32 114.7(4) . . ?
N22 C12 N24 114.6(4) . . ?
N8 C13 N9 115.6(4) . . ?
N7 C14 N2 115.2(4) . . ?
N11 C15 N31 116.0(4) . . ?
N17 C16 C7 107.5(4) . . ?
N17 C16 C50 130.5(5) . . ?
C50 C16 C7 122.0(5) . . ?
N29 C17 N6 114.9(4) . . ?
N18 C18 N1 115.0(4) . . ?
N10 C19 C22 106.7(4) . . ?
N10 C19 C69 131.9(5) . . ?
C69 C19 C22 121.4(5) . . ?
N32 C20 C27 106.1(4) . . ?
C51 C20 N32 131.6(4) . . ?
C51 C20 C27 122.3(4) . . ?
N12 C21 N28 115.0(4) . . ?
N25 C22 C19 108.8(4) . . ?
C70 C22 N25 129.5(5) . . ?
C70 C22 C19 121.7(5) . . ?
N5 C23 N35 115.5(4) . . ?
C31 C24 N1 106.8(4) . . ?
C31 C24 C66 122.0(4) . . ?
C66 C24 N1 131.2(4) . . ?
N14 C25 C46 130.4(5) . . ?
N14 C25 C48 109.3(4) . . ?
C46 C25 C48 120.3(5) . . ?
N33 C26 N34 115.1(5) . . ?
N13 C27 C20 109.0(4) . . ?
N13 C27 C60 130.8(5) . . ?
C60 C27 C20 120.3(5) . . ?
C7 C28 C76 117.4(5) . . ?
C61 C29 N6 106.6(4) . . ?
C61 C29 C62 122.5(5) . . ?
C62 C29 N6 130.8(5) . . ?
N4 C30 C43 107.2(4) . . ?
N4 C30 C57 131.3(5) . . ?
C43 C30 C57 121.4(5) . . ?
N18 C31 C24 108.8(4) . . ?
N18 C31 C40 130.7(5) . . ?
C40 C31 C24 120.5(4) . . ?
N5 C32 C52 130.1(4) . . ?
C37 C32 N5 109.2(4) . . ?
C37 C32 C52 120.6(4) . . ?
C35 C33 N12 108.4(4) . . ?
C98 C33 N12 130.3(5) . . ?
C98 C33 C35 121.3(5) . . ?
C54 C34 N21 106.5(4) . . ?
C63 C34 N21 130.9(5) . . ?
C63 C34 C54 122.6(5) . . ?
C33 C35 N28 106.8(4) . . ?
C81 C35 N28 131.6(5) . . ?
C81 C35 C33 121.6(5) . . ?
C85 C36 C6 117.6(5) . . ?
N35 C37 C32 107.2(4) . . ?
N35 C37 C89 130.6(5) . . ?
C32 C37 C89 122.3(5) . . ?
N9 C38 C44 107.1(4) . . ?
N9 C38 C97 130.8(5) . . ?
C44 C38 C97 122.0(5) . . ?
N36 C39 N19 115.4(4) . . ?
C72 C40 C31 117.3(5) . . ?
N15 C41 C73 107.1(5) . . ?
C125 C41 N15 131.3(6) . . ?
C125 C41 C73 121.6(6) . . ?
N20 C42 C47 108.8(4) . . ?
N20 C42 C90 130.5(5) . . ?
C90 C42 C47 120.8(5) . . ?
N16 C43 C30 108.1(4) . . ?
N16 C43 C55 130.8(5) . . ?
C55 C43 C30 121.1(4) . . ?
C38 C44 N8 108.4(4) . . ?
C74 C44 N8 130.5(4) . . ?
C74 C44 C38 121.1(4) . . ?
C71 C45 N11 108.8(4) . . ?
C71 C45 C100 120.7(5) . . ?
C100 C45 N11 130.5(5) . . ?
C86 C46 C25 117.7(5) . . ?
N27 C47 C42 106.9(4) . . ?
N27 C47 C78 130.8(5) . . ?
C78 C47 C42 122.3(5) . . ?
N26 C48 C25 106.2(4) . . ?
N26 C48 C82 132.0(5) . . ?
C82 C48 C25 121.8(5) . . ?
C75 C49 C61 117.0(5) . . ?
C84 C50 C16 117.2(5) . . ?
C68 C51 C20 116.2(5) . . ?
C109 C52 C32 117.5(5) . . ?
N24 C53 C58 107.1(4) . . ?
N24 C53 C83 131.0(5) . . ?
C58 C53 C83 121.8(5) . . ?
N30 C54 C34 109.1(4) . . ?
N30 C54 C116 129.9(5) . . ?
C34 C54 C116 121.0(5) . . ?
C96 C55 C43 116.8(5) . . ?
C1 C56 C80 117.0(5) . . ?
C88 C57 C30 116.4(5) . . ?
C53 C58 N22 108.6(4) . . ?
C53 C58 C115 120.9(5) . . ?
C115 C58 N22 130.5(5) . . ?
C60 C59 C68 121.9(4) . . ?
C117 O12 Ni05 87.6(4) . 1_465 ?
C59 C60 C27 117.1(5) . . ?
N29 C61 C49 130.5(5) . . ?
C29 C61 N29 109.2(4) . . ?
C29 C61 C49 120.3(5) . . ?
C87 C62 C29 116.3(5) . . ?
C114 C63 C34 116.3(5) . . ?
N33 C64 C107 130.2(6) . . ?
C65 C64 N33 109.0(4) . . ?
C65 C64 C107 120.8(6) . . ?
C64 C65 N34 106.4(5) . . ?
C64 C65 C92 122.8(5) . . ?
C92 C65 N34 130.7(5) . . ?
C102 C66 C24 116.2(5) . . ?
N36 C67 C77 107.7(5) . . ?
N36 C67 C104 131.7(5) . . ?
C104 C67 C77 120.5(5) . . ?
C51 C68 C59 122.2(5) . . ?
C91 C69 C19 116.3(5) . . ?
C94 C70 C22 116.5(5) . . ?
N31 C71 C103 130.4(5) . . ?
C45 C71 N31 107.4(4) . . ?
C45 C71 C103 122.1(5) . . ?
C102 C72 C40 121.6(5) . . ?
N23 C73 C41 108.2(5) . . ?
C108 C73 N23 130.4(6) . . ?
C108 C73 C41 121.5(5) . . ?
C93 C74 C44 117.0(5) . . ?
C49 C75 C87 122.1(5) . . ?
C28 C76 C84 121.1(5) . . ?
N19 C77 C67 107.4(4) . . ?
N19 C77 C126 131.0(5) . . ?
C126 C77 C67 121.4(5) . . ?
C120 C78 C47 116.4(5) . . ?
O8 C79 Ni04 59.8(3) . . ?
O8 C79 O9 119.9(5) . . ?
O8 C79 C132 119.2(6) . . ?
O9 C79 Ni04 60.1(3) . . ?
O9 C79 C132 120.9(6) . . ?
C132 C79 Ni04 175.4(5) . . ?
C56 C80 C85 121.6(5) . . ?
C95 C81 C35 117.3(5) . . ?
C99 C82 C48 117.2(5) . . ?
C122 C83 C53 116.7(5) . . ?
C50 C84 C76 121.5(5) . . ?
C36 C85 C80 121.7(5) . . ?
C46 C86 C99 121.2(5) . . ?
C62 C87 C75 121.8(5) . . ?
C57 C88 C96 122.5(5) . . ?
C110 C89 C37 116.1(5) . . ?
C121 C90 C42 116.9(6) . . ?
C69 C91 C94 122.5(5) . . ?
C111 C92 C65 116.3(6) . . ?
C74 C93 C112 121.9(5) . . ?
C70 C94 C91 121.5(5) . . ?
C81 C95 C101 121.6(5) . . ?
C55 C96 C88 121.7(5) . . ?
C112 C97 C38 115.7(5) . . ?
C33 C98 C101 117.2(5) . . ?
C82 C99 C86 121.6(5) . . ?
C113 N37 C133 122.9(7) . . ?
C113 N37 C139 118.8(7) . . ?
C139 N37 C133 117.9(6) . . ?
C45 C100 C106 117.1(5) . . ?
C98 C101 C95 121.1(5) . . ?
C72 C102 C66 122.4(5) . . ?
C118 C103 C71 116.5(5) . . ?
C67 C104 C124 116.7(6) . . ?
N2 B1 N19 109.6(4) . . ?
N2 B1 N28 110.2(4) . . ?
N19 B1 N28 107.3(4) . . ?
C111 C105 C107 122.9(5) . . ?
C119 N38 C128 117.4(7) . . ?
C119 N38 C146 128.9(9) . . ?
C146 N38 C128 112.3(8) . . ?
N1 B2 N21 108.8(4) . . ?
N4 B2 N1 109.8(4) . . ?
N4 B2 N21 109.4(4) . . ?
N6 B3 N17 110.3(4) . . ?
N6 B3 N27 107.9(4) . . ?
N17 B3 N27 108.1(4) . . ?
C118 C106 C100 121.3(5) . . ?
C105 C107 C64 115.9(6) . . ?
C129 C108 C73 116.7(7) . . ?
C52 C109 C110 121.3(5) . . ?
N26 B4 N10 107.3(4) . . ?
N31 B4 N10 109.7(4) . . ?
N31 B4 N26 109.9(4) . . ?
C89 C110 C109 122.2(5) . . ?
C92 C111 C105 121.2(6) . . ?
C93 C112 C97 122.2(5) . . ?
N9 B5 N24 109.8(4) . . ?
N9 B5 N32 108.4(4) . . ?
N24 B5 N32 108.3(4) . . ?
O11 C113 N37 119.9(8) . . ?
O11 C113 C136 121.4(7) . . ?
N37 C113 C136 118.7(7) . . ?
C63 C114 C123 121.6(6) . . ?
C127 C115 C58 117.2(6) . . ?
C123 C116 C54 116.9(5) . . ?
N15 B6 N34 107.8(4) . . ?
N15 B6 N35 110.2(4) . . ?
N35 B6 N34 108.5(4) . . ?
O10 C117 Ni05 60.7(3) . 1_465 ?
O10 C117 O12 120.9(6) . . ?
O10 C117 C137 120.3(6) . . ?
O10 C117 O16 101.9(8) . . ?
O12 C117 Ni05 60.9(3) . 1_465 ?
O12 C117 C137 117.7(6) . . ?
C137 C117 Ni05 177.1(6) . 1_465 ?
C137 C117 O16 122.3(9) . . ?
C103 C118 C106 122.2(5) . . ?
O7 C119 N38 120.9(7) . . ?
O7 C119 C144 122.0(8) . . ?
N38 C119 C144 117.1(8) . . ?
C78 C120 C121 121.2(6) . . ?
C90 C121 C120 122.5(6) . . ?
C83 C122 C127 121.6(6) . . ?
C134 N39 C138 123.8(8) . . ?
C134 N39 C147 121.0(8) . . ?
C138 N39 C147 114.8(9) . . ?
C116 C123 C114 121.6(6) . . ?
C130 C124 C104 122.6(6) . . ?
C41 C125 C135 116.0(7) . . ?
C130 C126 C77 117.6(6) . . ?
C115 C127 C122 121.7(6) . . ?
C135 C129 C108 121.6(7) . . ?
C126 C130 C124 121.1(6) . . ?
O13 C131 C142 108.6(8) . . ?
C145 C132 C79 117.1(7) . . ?
O14 C134 N39 121.5(9) . . ?
O14 C134 C141 120.3(9) . . ?
N39 C134 C141 118.2(7) . . ?
C129 C135 C125 122.7(7) . . ?
C143 C137 C117 110.7(6) . . ?
C142 C140 O15 111.5(8) . . ?
C140 C142 C131 112.3(8) . . ?
C137 C143 S05X 106.9(7) . . ?
C137 C143 S0AA 114.6(6) . . ?
C132 C145 S1 97.3(7) . . ?
C132 C145 S1A 117.8(8) . . ?
C117 O16 Ni05 81.6(7) . 1_465 ?
S0AA S1 C145 115.5(5) . . ?
S1 S0AA C143 129.2(6) . . ?

_olex2_submission_original_sample_id BIF-139
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.187
_oxdiff_exptl_absorpt_empirical_full_min 0.876
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_BIF-138
_database_code_depnum_ccdc_archive 'CCDC 2222858'
loop_
_audit_author_name
_audit_author_address
'Hai-Xia Zhang'
;FJIRSM
China
;
_audit_update_record             
;
2022-11-29 deposited with the CCDC.	2023-02-22 downloaded from the CCDC.
;
_audit_creation_date             2022-07-25
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        111
_chemical_formula_moiety         
'C132 H120 B6 Cl2 N36 Ni5 O6 S3, 2(Cl) [+ solvent]'
_chemical_formula_sum            'C132 H120 B6 Cl4 N36 Ni5 O6 S3 [+ solvent]'
_chemical_formula_weight         2903.02
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C N O B Ni Cl'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0150 0.0070 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0070 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3290 0.5400 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0250 0.0140 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni -1.3330 3.2870 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0410 0.0250 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.2925 0.4295 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'
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                   22.68490(10)
_cell_length_b                   22.43500(10)
_cell_length_c                   31.61590(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     16090.46(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    147843
_cell_measurement_temperature    99.99(14)
_cell_measurement_theta_max      60.0870
_cell_measurement_theta_min      2.1050
_shelx_estimated_absorpt_T_max   0.575
_shelx_estimated_absorpt_T_min   0.369
_exptl_absorpt_coefficient_mu    4.151
_exptl_absorpt_correction_T_max  0.537
_exptl_absorpt_correction_T_min  0.425
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.115a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellowish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   reddish
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.198
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             5992
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0539
_diffrn_reflns_av_unetI/netI     0.0366
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            199988
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        53.543
_diffrn_reflns_theta_max         56.909
_diffrn_reflns_theta_min         2.099
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.99(14)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -74.00  26.00   0.40    0.31    --   -0.94 -74.00 133.00  250
  2  ω    -28.00  72.00   0.40    0.31    --   -0.94  74.00 -97.00  250
  3  ω     49.00 149.00   0.40    1.50    --   76.11  74.00 -97.00  250
  4  ω      2.00 104.00   0.40    1.50    --   76.11 -74.00 133.00  255
  5  ω   -152.00 -50.00   0.40    1.50    --  -77.99 -74.00 133.00  255
  6  ω     -8.00  38.00   0.40    0.31    --   -0.94 -99.00 -30.00  115
  7  ω    -74.00  20.00   0.40    0.31    --   -0.94 -57.00 -30.00  235
  8  ω     20.00 112.00   0.40    1.50    --   76.11-125.00  60.00  230
  9  ω      2.00  96.00   0.40    1.50    --   76.11 -57.00 150.00  235
 10  ω     20.00 112.00   0.40    1.50    --   76.11-125.00 120.00  230
 11  ω     53.00 153.00   0.40    1.50    --   76.11  38.00   0.00  250
 12  ω      2.00 106.00   0.40    1.50    --   76.11 -99.00   0.00  260
 13  ω      2.00 106.00   0.40    1.50    --   76.11 -99.00 120.00  260
 14  ω   -159.00 -47.00   0.40    1.50    --  -77.99 -19.00-180.00  280
 15  ω   -107.00  -5.00   0.40    1.50    --  -77.99  77.00  60.00  255
 16  ω   -152.00 -80.00   0.40    1.50    --  -77.99-125.00-180.00  180
 17  ω   -152.00 -88.00   0.40    1.50    --  -77.99 -99.00 -90.00  160
 18  ω   -112.00 -20.00   0.40    1.50    --  -77.99 125.00-150.00  230
 19  ω    -71.00  -1.00   0.40    1.50    --  -77.99  38.00 -90.00  175
 20  ω   -112.00 -20.00   0.40    1.50    --  -77.99 125.00 -90.00  230
 21  ω   -152.00 -88.00   0.40    1.50    --  -77.99 -99.00-120.00  160
 22  ω   -106.00  -4.00   0.40    1.50    --  -77.99  74.00 -97.00  255
 23  ω     -8.00  38.00   0.40    0.31    --   -0.94 -99.00-150.00  115
 24  ω     -8.00  38.00   0.40    0.31    --   -0.94 -99.00 -90.00  115
 25  ω     -8.00  38.00   0.40    0.31    --   -0.94 -99.00  90.00  115
 26  ω     -8.00  38.00   0.40    0.31    --   -0.94 -99.00   0.00  115
 27  ω     47.00 113.00   0.40    1.50    --   76.11  77.00   0.00  165
 28  ω     53.00 149.00   0.40    1.50    --   76.11  57.00  60.00  240
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0280587000
_diffrn_orient_matrix_UB_12      0.0242446000
_diffrn_orient_matrix_UB_13      -0.0330561000
_diffrn_orient_matrix_UB_21      0.0492530000
_diffrn_orient_matrix_UB_22      0.0292237000
_diffrn_orient_matrix_UB_23      -0.0107486000
_diffrn_orient_matrix_UB_31      0.0164449000
_diffrn_orient_matrix_UB_32      -0.0460738000
_diffrn_orient_matrix_UB_33      -0.0242086000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.3405
_diffrn_source                   'micro-focus metaljet'
_reflns_Friedel_coverage         0.937
_reflns_Friedel_fraction_full    0.976
_reflns_Friedel_fraction_max     0.970
_reflns_number_gt                27542
_reflns_number_total             32361
_reflns_odcompleteness_completeness 99.81
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     56.82
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.115a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.115a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.115a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.136
_refine_diff_density_min         -0.492
_refine_diff_density_rms         0.101
_refine_ls_abs_structure_details 
;
 Flack x determined using 10887 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.410(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1750
_refine_ls_number_reflns         32361
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0870
_refine_ls_R_factor_gt           0.0750
_refine_ls_restrained_S_all      1.020
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1155P)²+40.0733P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1934
_refine_ls_wR_factor_ref         0.2023
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups
 At 1.5 times of:
  All C(H,H,H,H,H,H) groups, All O(H,H) groups
2. Rigid bond restraints
 Ni1
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Uiso/Uaniso restraints and constraints
: with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Others
 Sof(S0)=Sof(H12P)=Sof(H12Q)=Sof(H12R)=Sof(H13D)=Sof(H13E)=Sof(H13F)=1-FVAR(1)
 Sof(S009)=Sof(H12M)=Sof(H12N)=Sof(H12O)=Sof(H13A)=Sof(H13B)=Sof(H13C)=FVAR(1)
 Sof(S00D)=Sof(H13J)=Sof(H13K)=Sof(H13L)=Sof(H13P)=Sof(H13Q)=Sof(H13R)=1-FVAR(2)
 Sof(S00C)=Sof(H13G)=Sof(H13H)=Sof(H13I)=Sof(H13M)=Sof(H13N)=Sof(H13O)=FVAR(2)
 Sof(S00B)=Sof(H12D)=Sof(H12E)=Sof(H12F)=Sof(H12J)=Sof(H12K)=Sof(H12L)=1-FVAR(3)
 Sof(S00A)=Sof(H12A)=Sof(H12B)=Sof(H12C)=Sof(H12G)=Sof(H12H)=Sof(H12I)=FVAR(3)
5.a Rotating group:
 O00D(H00A,H00B), O00I(H00C,H00D), O00H(H00E,H00F)
5.b Ternary CH refined with riding coordinates:
 B1(H1A), B2(H2A), B3(H3), B4(H4), B5(H5), B6(H6A)
5.c Me refined with everything fixed:
 C128(H12G,H12H,H12I), C128(H12J,H12K,H12L), C130(H13A,H13B,H13C), C130(H13D,
 H13E,H13F), C131(H13G,H13H,H13I), C131(H13J,H13K,H13L)
5.d Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C6(H6), C12(H12), C13(H13), C14(H14), C18(H18), C21(H21),
 C23(H23), C27(H27), C28(H28), C29(H29), C30(H30), C31(H31), C32(H32), C34(H34),
  C36(H36), C37(H37), C38(H38), C39(H39), C40(H40), C41(H41), C42(H42),
 C45(H45), C46(H46), C47(H47), C48(H48), C50(H50), C52(H52), C54(H54), C55(H55),
  C56(H56), C57(H57), C58(H58), C61(H61), C62(H62), C63(H63), C64(H64),
 C65(H65), C66(H66), C67(H67), C71(H71), C72(H72), C74(H74), C75(H75), C76(H76),
  C77(H77), C78(H78), C79(H79), C82(H82), C84(H84), C85(H85), C86(H86),
 C87(H87), C89(H89), C90(H90), C91(H91), C92(H92), C93(H93), C94(H94), C95(H95),
  C96(H96), C98(H98), C99(H99), C100(H100), C102(H102), C103(H103), C104(H104),
 C105(H105), C106(H106), C107(H107), C108(H108), C109(H109), C110(H110),
 C111(H111), C112(H112), C113(H113), C114(H114), C115(H115), C116(H116),
 C117(H117), C118(H118), C119(H119), C120(H120), C121(H121), C122(H122),
 C123(H123), C124(H124), C125(H125), C126(H126)
5.e Idealised Me refined as rotating group:
 C127(H12A,H12B,H12C), C127(H12D,H12E,H12F), C129(H12M,H12N,H12O), C129(H12P,
 H12Q,H12R), C132(H13M,H13N,H13O), C132(H13P,H13Q,H13R)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.34759(5) 0.59072(5) 0.40968(3) 0.0237(2) Uiso 1 1 d . U . . .
Ni2 Ni 0.52142(5) 0.58654(5) 0.59262(3) 0.0233(2) Uani 1 1 d . . . . .
Ni3 Ni 0.43410(5) 0.31887(4) 0.49628(4) 0.0247(2) Uani 1 1 d . . . . .
Ni4 Ni 0.69692(5) 0.49462(6) 0.37247(4) 0.0308(3) Uani 1 1 d . . . . .
Ni5 Ni 0.16943(6) 0.49384(6) 0.62798(4) 0.0356(3) Uani 1 1 d . . . . .
Cl3 Cl 0.77245(14) 0.48365(16) 0.32882(11) 0.0734(9) Uani 1 1 d . . . . .
Cl4 Cl 0.0897(2) 0.4920(3) 0.66566(17) 0.125(2) Uani 1 1 d . . . . .
S0 S 0.5580(8) 0.6841(9) 0.6653(5) 0.082(6) Uani 0.233(9) 1 d . . P A 2
S00B S 0.3088(6) 0.6914(6) 0.3382(4) 0.061(4) Uani 0.250(9) 1 d . . P B 2
S00D S 0.4266(5) 0.1745(4) 0.5186(4) 0.090(4) Uani 0.426(12) 1 d . . P C 2
S00C S 0.4449(2) 0.1766(2) 0.46922(17) 0.0545(18) Uani 0.574(12) 1 d . . P C 1
S00A S 0.25435(15) 0.63478(16) 0.33662(10) 0.0464(11) Uani 0.750(9) 1 d . . P B
1
S009 S 0.61910(14) 0.63215(15) 0.66055(9) 0.0408(10) Uani 0.767(9) 1 d . . P A
1
O00G O 0.3079(3) 0.6425(3) 0.36183(19) 0.0427(15) Uani 1 1 d . . . . .
O00D O 0.4764(3) 0.5395(3) 0.54347(18) 0.0330(13) Uani 1 1 d . . . . .
H00A H 0.4709 0.5015 0.5506 0.050 Uiso 1 1 d GR . . . .
H00B H 0.4990 0.5371 0.5206 0.050 Uiso 1 1 d GR . . . .
O00I O 0.4344(3) 0.4133(2) 0.4970(2) 0.0413(13) Uani 1 1 d . . . . .
H00C H 0.4048 0.4261 0.5120 0.062 Uiso 1 1 d GR . . . .
H00D H 0.4276 0.4267 0.4717 0.062 Uiso 1 1 d GR . . . .
O00N O 0.5620(3) 0.6368(3) 0.6398(2) 0.0424(15) Uani 1 1 d . . . . .
O00H O 0.3919(3) 0.5413(3) 0.45643(18) 0.0338(13) Uani 1 1 d . . . . .
H00E H 0.4215 0.5224 0.4450 0.051 Uiso 1 1 d GR . . . .
H00F H 0.3689 0.5132 0.4658 0.051 Uiso 1 1 d GR . . . .
O017 O 0.4344(3) 0.2238(3) 0.4962(3) 0.0524(17) Uani 1 1 d . . . . .
N1 N 0.4023(3) 0.5456(3) 0.3660(2) 0.0266(13) Uani 1 1 d . . . . .
N2 N 0.4506(3) 0.4670(3) 0.33901(19) 0.0255(13) Uani 1 1 d . . . . .
N3 N 0.6332(3) 0.4382(3) 0.3568(2) 0.0284(14) Uani 1 1 d . . . . .
N4 N 0.2683(3) 0.6445(3) 0.6009(2) 0.0282(14) Uani 1 1 d . . . . .
N5 N 0.6898(3) 0.4410(3) 0.4968(2) 0.0274(14) Uani 1 1 d . . . . .
N6 N 0.5033(3) 0.6913(3) 0.4259(2) 0.0286(14) Uani 1 1 d . . . . .
N7 N 0.2340(3) 0.4454(3) 0.43167(19) 0.0265(14) Uani 1 1 d . . . . .
N8 N 0.2536(3) 0.3644(3) 0.4845(2) 0.0261(14) Uani 1 1 d . . . . .
N9 N 0.4179(3) 0.3558(3) 0.6255(2) 0.0300(14) Uani 1 1 d . . . . .
N10 N 0.1602(3) 0.4806(3) 0.5650(2) 0.0326(15) Uani 1 1 d . . . . .
N11 N 0.6146(3) 0.3622(3) 0.5126(2) 0.0256(13) Uani 1 1 d . . . . .
N12 N 0.5830(3) 0.6687(3) 0.4791(2) 0.0279(14) Uani 1 1 d . . . . .
N13 N 0.3430(3) 0.3252(3) 0.4986(2) 0.0280(14) Uani 1 1 d . . . . .
N14 N 0.5251(3) 0.3262(3) 0.4938(2) 0.0306(14) Uani 1 1 d . . . . .
N15 N 0.2861(3) 0.6681(3) 0.5238(2) 0.0287(14) Uani 1 1 d . . . . .
N16 N 0.2321(3) 0.4347(3) 0.6415(2) 0.0339(16) Uani 1 1 d . . . . .
N17 N 0.5698(3) 0.6261(3) 0.5426(2) 0.0281(14) Uani 1 1 d . . . . .
N18 N 0.3653(3) 0.6893(3) 0.5774(2) 0.0287(14) Uani 1 1 d . . . . .
N19 N 0.2179(3) 0.5670(3) 0.6264(2) 0.0363(16) Uani 1 1 d . . . . .
N20 N 0.5819(3) 0.5169(3) 0.5948(2) 0.0267(13) Uani 1 1 d . . . . .
N21 N 0.2991(3) 0.6287(3) 0.4589(2) 0.0276(14) Uani 1 1 d . . . . .
N22 N 0.4301(3) 0.3233(3) 0.4313(2) 0.0284(14) Uani 1 1 d . . . . .
N23 N 0.4569(3) 0.6525(3) 0.58689(19) 0.0257(13) Uani 1 1 d . . . . .
N24 N 0.6346(3) 0.4415(3) 0.5669(2) 0.0274(14) Uani 1 1 d . . . . .
N25 N 0.4117(3) 0.6564(3) 0.4161(2) 0.0305(15) Uani 1 1 d . . . . .
N26 N 0.4484(3) 0.3615(3) 0.3671(2) 0.0255(13) Uani 1 1 d . . . . .
N27 N 0.2868(3) 0.5207(3) 0.4040(2) 0.0290(14) Uani 1 1 d . . . . .
N28 N 0.4669(3) 0.5391(3) 0.6336(2) 0.0272(14) Uani 1 1 d . . . . .
N29 N 0.4381(3) 0.3207(3) 0.5604(2) 0.0286(14) Uani 1 1 d . . . . .
N30 N 0.7075(3) 0.4791(3) 0.4331(2) 0.0305(15) Uani 1 1 d . . . . .
N31 N 0.3225(3) 0.3990(3) 0.6527(2) 0.0264(14) Uani 1 1 d . . . . .
N32 N 0.1791(3) 0.4434(3) 0.5008(2) 0.0271(14) Uani 1 1 d . . . . .
N33 N 0.6525(3) 0.5701(3) 0.3764(2) 0.0323(15) Uani 1 1 d . . . . .
N34 N 0.5425(3) 0.4057(3) 0.3409(2) 0.0281(14) Uani 1 1 d . . . . .
N35 N 0.5995(3) 0.6470(3) 0.4022(2) 0.0287(14) Uani 1 1 d . . . . .
N36 N 0.4153(3) 0.4592(3) 0.6566(2) 0.0274(14) Uani 1 1 d . . . . .
C1 C 0.4137(3) 0.4889(3) 0.3698(2) 0.0230(15) Uani 1 1 d . . . . .
H1 H 0.3979 0.4649 0.3918 0.028 Uiso 1 1 calc R . . . .
C2 C 0.6246(3) 0.5924(3) 0.4090(2) 0.0207(14) Uani 1 1 d . . . . .
H2 H 0.6220 0.5722 0.4354 0.025 Uiso 1 1 calc R . . . .
C3 C 0.4329(4) 0.5652(4) 0.3312(2) 0.0274(16) Uani 1 1 d . . . . .
C4 C 0.6232(4) 0.3195(3) 0.4811(2) 0.0272(16) Uani 1 1 d . . . . .
C5 C 0.2397(4) 0.4347(4) 0.3885(3) 0.0358(19) Uani 1 1 d . . . . .
C6 C 0.5448(4) 0.6456(3) 0.5079(2) 0.0275(16) Uani 1 1 d . . . . .
H6 H 0.5035 0.6437 0.5033 0.033 Uiso 1 1 calc R . . . .
C7 C 0.1155(4) 0.4986(4) 0.5386(3) 0.0318(18) Uani 1 1 d . . . . .
C8 C 0.4633(4) 0.5162(4) 0.3136(2) 0.0291(17) Uani 1 1 d . . . . .
C9 C 0.2310(4) 0.6645(3) 0.5052(2) 0.0272(16) Uani 1 1 d . . . . .
C10 C 0.4045(4) 0.7368(4) 0.5756(3) 0.0315(18) Uani 1 1 d . . . . .
C11 C 0.5807(3) 0.3587(4) 0.3324(2) 0.0271(16) Uani 1 1 d . . . . .
C12 C 0.3127(3) 0.3642(4) 0.4761(2) 0.0257(16) Uani 1 1 d . . . . .
H12 H 0.3304 0.3898 0.4558 0.031 Uiso 1 1 calc R . . . .
C13 C 0.6189(4) 0.2659(4) 0.3106(3) 0.0349(19) Uani 1 1 d . . . . .
H13 H 0.6136 0.2267 0.3000 0.042 Uiso 1 1 calc R . . . .
C14 C 0.3242(4) 0.6471(4) 0.4945(3) 0.0291(16) Uani 1 1 d . . . . .
H14 H 0.3655 0.6457 0.4990 0.035 Uiso 1 1 calc R . . . .
C15 C 0.5996(4) 0.4788(4) 0.6273(3) 0.0318(17) Uani 1 1 d . . . . .
C16 C 0.5682(4) 0.2970(3) 0.4695(2) 0.0270(16) Uani 1 1 d . . . . .
C17 C 0.2262(4) 0.3764(4) 0.6559(2) 0.0339(19) Uani 1 1 d . . . . .
C18 C 0.2634(4) 0.4965(3) 0.4382(2) 0.0274(16) Uani 1 1 d . . . . .
H18 H 0.2671 0.5140 0.4654 0.033 Uiso 1 1 calc R . . . .
C19 C 0.2729(4) 0.4811(4) 0.3715(3) 0.0315(17) Uani 1 1 d . . . . .
C20 C 0.4610(4) 0.3133(4) 0.6302(3) 0.0331(18) Uani 1 1 d . . . . .
C21 C 0.5767(3) 0.4511(4) 0.3557(2) 0.0258(16) Uani 1 1 d . . . . .
H21 H 0.5612 0.4885 0.3644 0.031 Uiso 1 1 calc R . . . .
C22 C 0.7430(4) 0.4703(4) 0.4992(3) 0.0325(18) Uani 1 1 d . . . . .
C23 C 0.2424(4) 0.5921(4) 0.5928(3) 0.0293(16) Uani 1 1 d . . . . .
H23 H 0.2417 0.5746 0.5655 0.035 Uiso 1 1 calc R . . . .
C24 C 0.4032(4) 0.5062(4) 0.6834(2) 0.0271(16) Uani 1 1 d . . . . .
C25 C 0.1262(3) 0.4749(4) 0.4980(3) 0.0281(16) Uani 1 1 d . . . . .
C26 C 0.6381(4) 0.6633(3) 0.4972(3) 0.0282(16) Uani 1 1 d . . . . .
C27 C 0.5559(4) 0.3636(4) 0.5178(2) 0.0273(16) Uani 1 1 d . . . . .
H27 H 0.5375 0.3897 0.5375 0.033 Uiso 1 1 calc R . . . .
C28 C 0.4682(4) 0.6442(3) 0.4186(2) 0.0279(16) Uani 1 1 d . . . . .
H28 H 0.4832 0.6049 0.4155 0.033 Uiso 1 1 calc R . . . .
C29 C 0.6754(4) 0.2994(4) 0.4626(3) 0.0308(17) Uani 1 1 d . . . . .
H29 H 0.7128 0.3142 0.4711 0.037 Uiso 1 1 calc R . . . .
C30 C 0.6759(4) 0.2866(4) 0.3197(3) 0.039(2) Uani 1 1 d . . . . .
H30 H 0.7083 0.2607 0.3146 0.047 Uiso 1 1 calc R . . . .
C31 C 0.0881(4) 0.4846(4) 0.4644(3) 0.0366(19) Uani 1 1 d . . . . .
H31 H 0.0961 0.4690 0.4371 0.044 Uiso 1 1 calc R . . . .
C32 C 0.6792(4) 0.6223(4) 0.5617(3) 0.039(2) Uani 1 1 d . . . . .
H32 H 0.6746 0.6041 0.5887 0.047 Uiso 1 1 calc R . . . .
C33 C 0.6103(4) 0.6589(4) 0.3595(3) 0.0338(19) Uani 1 1 d . . . . .
C34 C 0.6051(4) 0.4930(3) 0.5595(3) 0.0296(18) Uani 1 1 d . . . . .
H34 H 0.6012 0.5105 0.5323 0.036 Uiso 1 1 calc R . . . .
C35 C 0.4607(4) 0.7141(3) 0.5815(2) 0.0277(16) Uani 1 1 d . . . . .
C36 C 0.2575(5) 0.2345(4) 0.5756(3) 0.040(2) Uani 1 1 d . . . . .
H36 H 0.2606 0.2049 0.5970 0.048 Uiso 1 1 calc R . . . .
C37 C 0.4308(4) 0.6103(4) 0.6906(3) 0.0352(19) Uani 1 1 d . . . . .
H37 H 0.4528 0.6441 0.6817 0.042 Uiso 1 1 calc R . . . .
C38 C 0.2024(4) 0.2584(4) 0.5667(3) 0.0340(19) Uani 1 1 d . . . . .
H38 H 0.1690 0.2444 0.5818 0.041 Uiso 1 1 calc R . . . .
C39 C 0.3079(4) 0.2522(4) 0.5548(3) 0.0367(19) Uani 1 1 d . . . . .
H39 H 0.3453 0.2351 0.5608 0.044 Uiso 1 1 calc R . . . .
C40 C 0.5885(4) 0.4809(4) 0.6708(3) 0.038(2) Uani 1 1 d . . . . .
H40 H 0.5657 0.5120 0.6829 0.045 Uiso 1 1 calc R . . . .
C41 C 0.6711(4) 0.4470(4) 0.4574(2) 0.0267(16) Uani 1 1 d . . . . .
H41 H 0.6353 0.4302 0.4474 0.032 Uiso 1 1 calc R . . . .
C42 C 0.4007(4) 0.6409(4) 0.5841(3) 0.0290(17) Uani 1 1 d . . . . .
H42 H 0.3854 0.6016 0.5865 0.035 Uiso 1 1 calc R . . . .
C43 C 0.7538(4) 0.4940(3) 0.4591(3) 0.0308(17) Uani 1 1 d . . . . .
C44 C 0.4741(4) 0.2919(4) 0.5897(3) 0.0319(17) Uani 1 1 d . . . . .
C45 C 0.3654(4) 0.5093(4) 0.7186(3) 0.0338(18) Uani 1 1 d . . . . .
H45 H 0.3431 0.4758 0.7278 0.041 Uiso 1 1 calc R . . . .
C46 C 0.6698(5) 0.2565(4) 0.4311(3) 0.039(2) Uani 1 1 d . . . . .
H46 H 0.7040 0.2409 0.4178 0.046 Uiso 1 1 calc R . . . .
C47 C 0.1970(4) 0.4492(4) 0.5415(3) 0.0310(17) Uani 1 1 d . . . . .
H47 H 0.2324 0.4323 0.5520 0.037 Uiso 1 1 calc R . . . .
C48 C 0.1953(4) 0.3018(4) 0.5366(3) 0.0342(19) Uani 1 1 d . . . . .
H48 H 0.1577 0.3183 0.5305 0.041 Uiso 1 1 calc R . . . .
C49 C 0.2460(4) 0.3206(3) 0.5153(2) 0.0256(16) Uani 1 1 d . . . . .
C50 C 0.6872(4) 0.3428(4) 0.3357(3) 0.0325(18) Uani 1 1 d . . . . .
H50 H 0.7261 0.3559 0.3419 0.039 Uiso 1 1 calc R . . . .
C51 C 0.2288(4) 0.6066(4) 0.6593(3) 0.0361(19) Uani 1 1 d . . . . .
C52 C 0.5704(4) 0.3024(4) 0.3171(3) 0.0326(18) Uani 1 1 d . . . . .
H52 H 0.5315 0.2889 0.3111 0.039 Uiso 1 1 calc R . . . .
C53 C 0.6301(4) 0.6362(3) 0.5363(2) 0.0279(16) Uani 1 1 d . . . . .
C54 C 0.2141(5) 0.6030(5) 0.7027(3) 0.047(2) Uani 1 1 d . . . . .
H54 H 0.1933 0.5698 0.7140 0.056 Uiso 1 1 calc R . . . .
C55 C 0.7339(4) 0.6361(4) 0.5460(3) 0.045(2) Uani 1 1 d . . . . .
H55 H 0.7677 0.6256 0.5621 0.054 Uiso 1 1 calc R . . . .
C56 C 0.6141(5) 0.2361(4) 0.4189(3) 0.041(2) Uani 1 1 d . . . . .
H56 H 0.6116 0.2079 0.3965 0.049 Uiso 1 1 calc R . . . .
C57 C 0.5948(5) 0.7071(5) 0.3337(3) 0.042(2) Uani 1 1 d . . . . .
H57 H 0.5720 0.7394 0.3443 0.051 Uiso 1 1 calc R . . . .
C58 C 0.6935(4) 0.6785(4) 0.4816(3) 0.0354(19) Uani 1 1 d . . . . .
H58 H 0.6982 0.6971 0.4548 0.042 Uiso 1 1 calc R . . . .
C59 C 0.3010(4) 0.2971(4) 0.5239(3) 0.0296(17) Uani 1 1 d . . . . .
C60 C 0.3931(4) 0.2947(4) 0.4015(3) 0.0333(18) Uani 1 1 d . . . . .
C61 C 0.2895(4) 0.4450(4) 0.6399(2) 0.0330(18) Uani 1 1 d . . . . .
H61 H 0.3057 0.4817 0.6305 0.040 Uiso 1 1 calc R . . . .
C62 C 0.1749(4) 0.6794(4) 0.5201(3) 0.0338(18) Uani 1 1 d . . . . .
H62 H 0.1693 0.6970 0.5472 0.041 Uiso 1 1 calc R . . . .
C63 C 0.4611(3) 0.3613(3) 0.4084(3) 0.0271(16) Uani 1 1 d . . . . .
H63 H 0.4903 0.3867 0.4204 0.032 Uiso 1 1 calc R . . . .
C64 C 0.2929(4) 0.2963(4) 0.6773(3) 0.0357(19) Uani 1 1 d . . . . .
H64 H 0.3316 0.2812 0.6813 0.043 Uiso 1 1 calc R . . . .
C65 C 0.8042(4) 0.5269(5) 0.4516(3) 0.043(2) Uani 1 1 d . . . . .
H65 H 0.8118 0.5430 0.4243 0.051 Uiso 1 1 calc R . . . .
C66 C 0.3592(5) 0.7558(4) 0.4208(4) 0.047(2) Uani 1 1 d . . . . .
H66 H 0.3202 0.7409 0.4176 0.057 Uiso 1 1 calc R . . . .
C67 C 0.4524(3) 0.4836(3) 0.6277(2) 0.0199(14) Uani 1 1 d . . . . .
H67 H 0.4670 0.4614 0.6044 0.024 Uiso 1 1 calc R . . . .
C68 C 0.2394(4) 0.6389(4) 0.4648(3) 0.0280(16) Uani 1 1 d . . . . .
C69 C 0.6320(4) 0.4317(4) 0.6097(3) 0.0298(17) Uani 1 1 d . . . . .
C70 C 0.4649(4) 0.7406(4) 0.4269(3) 0.0348(19) Uani 1 1 d . . . . .
C71 C 0.3936(4) 0.6128(4) 0.7247(3) 0.040(2) Uani 1 1 d . . . . .
H71 H 0.3889 0.6496 0.7391 0.047 Uiso 1 1 calc R . . . .
C72 C 0.5169(4) 0.2473(5) 0.5832(3) 0.045(2) Uani 1 1 d . . . . .
H72 H 0.5260 0.2323 0.5559 0.053 Uiso 1 1 calc R . . . .
C73 C 0.2609(4) 0.6558(4) 0.6437(2) 0.0312(17) Uani 1 1 d . . . . .
C74 C 0.2775(4) 0.7027(4) 0.6690(3) 0.039(2) Uani 1 1 d . . . . .
H74 H 0.2981 0.7362 0.6580 0.047 Uiso 1 1 calc R . . . .
C75 C 0.1283(4) 0.6673(4) 0.4937(3) 0.0378(19) Uani 1 1 d . . . . .
H75 H 0.0895 0.6769 0.5027 0.045 Uiso 1 1 calc R . . . .
C76 C 0.4999(4) 0.5218(4) 0.2789(2) 0.0331(18) Uani 1 1 d . . . . .
H76 H 0.5198 0.4884 0.2673 0.040 Uiso 1 1 calc R . . . .
C77 C 0.6118(5) 0.4361(5) 0.6954(3) 0.049(3) Uani 1 1 d . . . . .
H77 H 0.6052 0.4366 0.7251 0.058 Uiso 1 1 calc R . . . .
C78 C 0.7418(4) 0.6652(4) 0.5072(3) 0.041(2) Uani 1 1 d . . . . .
H78 H 0.7804 0.6759 0.4983 0.049 Uiso 1 1 calc R . . . .
C79 C 0.4066(4) 0.3579(4) 0.5835(2) 0.0308(17) Uani 1 1 d . . . . .
H79 H 0.3781 0.3841 0.5716 0.037 Uiso 1 1 calc R . . . .
C80 C 0.4349(4) 0.5553(4) 0.6694(2) 0.0294(17) Uani 1 1 d . . . . .
C81 C 0.4078(4) 0.7178(4) 0.4210(3) 0.0338(19) Uani 1 1 d . . . . .
C82 C 0.3951(5) 0.7973(4) 0.5699(3) 0.044(2) Uani 1 1 d . . . . .
H82 H 0.3566 0.8131 0.5658 0.053 Uiso 1 1 calc R . . . .
C83 C 0.4048(4) 0.3185(4) 0.3615(3) 0.0358(19) Uani 1 1 d . . . . .
C84 C 0.6135(5) 0.7060(5) 0.2935(3) 0.045(2) Uani 1 1 d . . . . .
H84 H 0.6031 0.7380 0.2752 0.055 Uiso 1 1 calc R . . . .
C85 C 0.5106(4) 0.7514(4) 0.5818(3) 0.041(2) Uani 1 1 d . . . . .
H85 H 0.5492 0.7363 0.5862 0.049 Uiso 1 1 calc R . . . .
C86 C 0.3623(5) 0.5628(5) 0.7389(3) 0.044(2) Uani 1 1 d . . . . .
H86 H 0.3382 0.5664 0.7634 0.052 Uiso 1 1 calc R . . . .
C87 C 0.1366(4) 0.6409(4) 0.4537(3) 0.041(2) Uani 1 1 d . . . . .
H87 H 0.1032 0.6330 0.4366 0.049 Uiso 1 1 calc R . . . .
C88 C 0.2830(4) 0.3531(4) 0.6627(3) 0.037(2) Uani 1 1 d . . . . .
C89 C 0.6548(5) 0.3858(4) 0.6348(3) 0.041(2) Uani 1 1 d . . . . .
H89 H 0.6759 0.3533 0.6228 0.049 Uiso 1 1 calc R . . . .
C90 C 0.4762(4) 0.6273(4) 0.2785(3) 0.039(2) Uani 1 1 d . . . . .
H90 H 0.4809 0.6651 0.2655 0.047 Uiso 1 1 calc R . . . .
C91 C 0.0390(5) 0.5172(5) 0.4721(4) 0.048(2) Uani 1 1 d . . . . .
H91 H 0.0115 0.5236 0.4499 0.057 Uiso 1 1 calc R . . . .
C92 C 0.1913(4) 0.6264(4) 0.4389(3) 0.0336(18) Uani 1 1 d . . . . .
H92 H 0.1964 0.6084 0.4119 0.040 Uiso 1 1 calc R . . . .
C93 C 0.8329(5) 0.5125(4) 0.5247(4) 0.047(2) Uani 1 1 d . . . . .
H93 H 0.8606 0.5193 0.5467 0.056 Uiso 1 1 calc R . . . .
C94 C 0.0642(4) 0.5314(4) 0.5462(3) 0.045(2) Uani 1 1 d . . . . .
H94 H 0.0550 0.5459 0.5736 0.054 Uiso 1 1 calc R . . . .
C95 C 0.4395(4) 0.6219(4) 0.3140(2) 0.0305(17) Uani 1 1 d . . . . .
H95 H 0.4199 0.6555 0.3258 0.037 Uiso 1 1 calc R . . . .
C96 C 0.7817(4) 0.4787(4) 0.5333(3) 0.0354(19) Uani 1 1 d . . . . .
H96 H 0.7740 0.4626 0.5606 0.042 Uiso 1 1 calc R . . . .
C97 C 0.6383(4) 0.3794(4) 0.3423(2) 0.0285(17) Uani 1 1 d . . . . .
C98 C 0.8437(4) 0.5360(5) 0.4848(4) 0.046(2) Uani 1 1 d . . . . .
H98 H 0.8784 0.5587 0.4801 0.056 Uiso 1 1 calc R . . . .
C99 C 0.6450(5) 0.3900(5) 0.6778(3) 0.050(3) Uani 1 1 d . . . . .
H99 H 0.6614 0.3606 0.6960 0.060 Uiso 1 1 calc R . . . .
C100 C 0.1780(5) 0.3408(5) 0.6651(3) 0.049(3) Uani 1 1 d . . . . .
H100 H 0.1390 0.3553 0.6613 0.058 Uiso 1 1 calc R . . . .
C101 C 0.6433(4) 0.6109(4) 0.3435(3) 0.0352(19) Uani 1 1 d . . . . .
C102 C 0.4758(5) 0.8008(4) 0.4325(4) 0.053(3) Uani 1 1 d . . . . .
H102 H 0.5146 0.8156 0.4366 0.063 Uiso 1 1 calc R . . . .
C103 C 0.5632(4) 0.2548(4) 0.4375(3) 0.0334(18) Uani 1 1 d . . . . .
H103 H 0.5260 0.2397 0.4290 0.040 Uiso 1 1 calc R . . . .
C104 C 0.2869(4) 0.4831(4) 0.3291(3) 0.038(2) Uani 1 1 d . . . . .
H104 H 0.3091 0.5153 0.3178 0.046 Uiso 1 1 calc R . . . .
C105 C 0.6624(5) 0.6107(5) 0.3020(3) 0.044(2) Uani 1 1 d . . . . .
H105 H 0.6847 0.5786 0.2908 0.052 Uiso 1 1 calc R . . . .
C106 C 0.2348(5) 0.3882(5) 0.3213(3) 0.054(3) Uani 1 1 d . . . . .
H106 H 0.2227 0.3563 0.3035 0.065 Uiso 1 1 calc R . . . .
C107 C 0.5312(6) 0.2467(7) 0.6595(4) 0.071(4) Uani 1 1 d . . . . .
H107 H 0.5510 0.2295 0.6830 0.085 Uiso 1 1 calc R . . . .
C108 C 0.2623(5) 0.6985(5) 0.7121(3) 0.052(3) Uani 1 1 d . . . . .
H108 H 0.2733 0.7295 0.7310 0.062 Uiso 1 1 calc R . . . .
C109 C 0.1877(5) 0.2851(5) 0.6795(3) 0.051(3) Uani 1 1 d . . . . .
H109 H 0.1546 0.2606 0.6855 0.061 Uiso 1 1 calc R . . . .
C110 C 0.4902(5) 0.2905(5) 0.6664(3) 0.051(3) Uani 1 1 d . . . . .
H110 H 0.4817 0.3048 0.6940 0.062 Uiso 1 1 calc R . . . .
C111 C 0.5063(4) 0.5778(4) 0.2618(3) 0.037(2) Uani 1 1 d . . . . .
H111 H 0.5316 0.5832 0.2382 0.045 Uiso 1 1 calc R . . . .
C112 C 0.4441(5) 0.8333(5) 0.5704(4) 0.059(3) Uani 1 1 d . . . . .
H112 H 0.4390 0.8751 0.5672 0.071 Uiso 1 1 calc R . . . .
C113 C 0.0276(5) 0.5419(5) 0.5126(3) 0.046(2) Uani 1 1 d . . . . .
H113 H -0.0062 0.5664 0.5164 0.055 Uiso 1 1 calc R . . . .
C114 C 0.5443(5) 0.2271(6) 0.6191(4) 0.060(3) Uani 1 1 d . . . . .
H114 H 0.5743 0.1978 0.6160 0.072 Uiso 1 1 calc R . . . .
C115 C 0.2205(5) 0.3867(5) 0.3631(3) 0.047(2) Uani 1 1 d . . . . .
H115 H 0.1984 0.3546 0.3747 0.057 Uiso 1 1 calc R . . . .
C116 C 0.5001(5) 0.8113(4) 0.5752(4) 0.053(3) Uani 1 1 d . . . . .
H116 H 0.5325 0.8380 0.5741 0.064 Uiso 1 1 calc R . . . .
C117 C 0.2314(6) 0.6493(5) 0.7276(3) 0.055(3) Uani 1 1 d . . . . .
H117 H 0.2219 0.6482 0.7568 0.066 Uiso 1 1 calc R . . . .
C118 C 0.3766(4) 0.2973(5) 0.3259(3) 0.047(2) Uani 1 1 d . . . . .
H118 H 0.3843 0.3132 0.2986 0.057 Uiso 1 1 calc R . . . .
C119 C 0.3515(4) 0.2508(5) 0.4082(4) 0.045(2) Uani 1 1 d . . . . .
H119 H 0.3426 0.2360 0.4356 0.054 Uiso 1 1 calc R . . . .
C120 C 0.6475(5) 0.6596(6) 0.2775(3) 0.055(3) Uani 1 1 d . . . . .
H120 H 0.6608 0.6615 0.2491 0.066 Uiso 1 1 calc R . . . .
C121 C 0.3696(6) 0.8151(5) 0.4254(5) 0.074(4) Uani 1 1 d . . . . .
H121 H 0.3376 0.8423 0.4243 0.089 Uiso 1 1 calc R . . . .
C122 C 0.2431(5) 0.2620(5) 0.6859(3) 0.048(2) Uani 1 1 d . . . . .
H122 H 0.2475 0.2225 0.6963 0.057 Uiso 1 1 calc R . . . .
C123 C 0.3235(5) 0.2297(6) 0.3721(4) 0.063(3) Uani 1 1 d . . . . .
H123 H 0.2946 0.1993 0.3750 0.075 Uiso 1 1 calc R . . . .
C124 C 0.2677(5) 0.4366(5) 0.3031(3) 0.052(3) Uani 1 1 d . . . . .
H124 H 0.2763 0.4370 0.2737 0.063 Uiso 1 1 calc R . . . .
C125 C 0.3362(5) 0.2513(6) 0.3323(4) 0.059(3) Uani 1 1 d . . . . .
H125 H 0.3168 0.2344 0.3085 0.071 Uiso 1 1 calc R . . . .
C126 C 0.4288(6) 0.8374(5) 0.4318(6) 0.081(5) Uani 1 1 d . . . . .
H126 H 0.4346 0.8790 0.4355 0.097 Uiso 1 1 calc R . . . .
C127 C 0.2801(10) 0.6459(10) 0.2816(4) 0.120(8) Uani 1 1 d . . . . .
H12A H 0.3049 0.6816 0.2802 0.180 Uiso 0.750(9) 1 calc GR . P B 1
H12B H 0.2460 0.6508 0.2629 0.180 Uiso 0.750(9) 1 calc GR . P B 1
H12C H 0.3030 0.6111 0.2726 0.180 Uiso 0.750(9) 1 calc GR . P B 1
H12D H 0.3042 0.6101 0.2773 0.180 Uiso 0.250(9) 1 calc GR . P B 2
H12E H 0.2844 0.6725 0.2572 0.180 Uiso 0.250(9) 1 calc GR . P B 2
H12F H 0.2386 0.6343 0.2846 0.180 Uiso 0.250(9) 1 calc GR . P B 2
C128 C 0.2202(10) 0.7088(11) 0.3417(6) 0.143(10) Uani 1 1 d . . . . .
H12G H 0.2124 0.7172 0.3716 0.215 Uiso 0.7496 1 calc . . P B 1
H12H H 0.1830 0.7095 0.3259 0.215 Uiso 0.7496 1 calc . . P B 1
H12I H 0.2470 0.7391 0.3302 0.215 Uiso 0.7496 1 calc . . P B 1
H12J H 0.1982 0.6752 0.3297 0.215 Uiso 0.2504 1 calc . . P B 2
H12K H 0.2113 0.7451 0.3256 0.215 Uiso 0.2504 1 calc . . P B 2
H12L H 0.2088 0.7145 0.3713 0.215 Uiso 0.2504 1 calc . . P B 2
C129 C 0.6535(7) 0.7037(6) 0.6555(6) 0.084(4) Uani 1 1 d . . . . .
H12M H 0.6627 0.7113 0.6257 0.126 Uiso 0.767(9) 1 calc GR . P A 1
H12N H 0.6899 0.7044 0.6722 0.126 Uiso 0.767(9) 1 calc GR . P A 1
H12O H 0.6266 0.7346 0.6660 0.126 Uiso 0.767(9) 1 calc GR . P A 1
H12P H 0.6759 0.6907 0.6804 0.126 Uiso 0.233(9) 1 calc GR . P A 2
H12Q H 0.6589 0.7467 0.6515 0.126 Uiso 0.233(9) 1 calc GR . P A 2
H12R H 0.6677 0.6824 0.6305 0.126 Uiso 0.233(9) 1 calc GR . P A 2
C130 C 0.6034(8) 0.6360(7) 0.7164(4) 0.082(4) Uani 1 1 d . . . . .
H13A H 0.5837 0.6738 0.7228 0.123 Uiso 0.7673 1 calc . . P A 1
H13B H 0.6403 0.6335 0.7324 0.123 Uiso 0.7673 1 calc . . P A 1
H13C H 0.5777 0.6027 0.7244 0.123 Uiso 0.7673 1 calc . . P A 1
H13D H 0.5806 0.6004 0.7240 0.123 Uiso 0.2327 1 calc . . P A 2
H13E H 0.6070 0.6620 0.7411 0.123 Uiso 0.2327 1 calc . . P A 2
H13F H 0.6427 0.6240 0.7068 0.123 Uiso 0.2327 1 calc . . P A 2
C131 C 0.5003(12) 0.1324(11) 0.4955(8) 0.137(8) Uiso 1 1 d . . . . .
H13G H 0.5360 0.1563 0.4994 0.206 Uiso 0.5743 1 calc . . P C 1
H13H H 0.5096 0.0973 0.4782 0.206 Uiso 0.5743 1 calc . . P C 1
H13I H 0.4855 0.1195 0.5231 0.206 Uiso 0.5743 1 calc . . P C 1
H13J H 0.4970 0.1283 0.4647 0.206 Uiso 0.4257 1 calc . . P C 2
H13K H 0.5037 0.0928 0.5084 0.206 Uiso 0.4257 1 calc . . P C 2
H13L H 0.5354 0.1560 0.5024 0.206 Uiso 0.4257 1 calc . . P C 2
C132 C 0.3835(11) 0.1262(11) 0.4819(8) 0.137(8) Uiso 1 1 d . . . . .
H13M H 0.3776 0.1253 0.5126 0.206 Uiso 0.574(12) 1 calc GR . P C 1
H13N H 0.3928 0.0860 0.4718 0.206 Uiso 0.574(12) 1 calc GR . P C 1
H13O H 0.3475 0.1405 0.4681 0.206 Uiso 0.574(12) 1 calc GR . P C 1
H13P H 0.3762 0.1478 0.4555 0.206 Uiso 0.426(12) 1 calc GR . P C 2
H13Q H 0.3458 0.1157 0.4951 0.206 Uiso 0.426(12) 1 calc GR . P C 2
H13R H 0.4059 0.0898 0.4759 0.206 Uiso 0.426(12) 1 calc GR . P C 2
B1 B 0.2055(4) 0.4044(4) 0.4648(3) 0.0281(18) Uani 1 1 d . . . . .
H1A H 0.1740 0.3794 0.4515 0.034 Uiso 1 1 calc R . . . .
B2 B 0.3907(5) 0.3961(4) 0.6593(3) 0.030(2) Uani 1 1 d . . . . .
H2A H 0.3993 0.3793 0.6879 0.036 Uiso 1 1 calc R . . . .
B3 B 0.5703(4) 0.6908(4) 0.4335(3) 0.0296(19) Uani 1 1 d . . . . .
H3 H 0.5868 0.7318 0.4294 0.036 Uiso 1 1 calc R . . . .
B4 B 0.6625(4) 0.4018(4) 0.5326(3) 0.0266(18) Uani 1 1 d . . . . .
H4 H 0.6937 0.3762 0.5455 0.032 Uiso 1 1 calc R . . . .
B5 B 0.2983(4) 0.6888(4) 0.5698(3) 0.0292(19) Uani 1 1 d . . . . .
H5 H 0.2820 0.7298 0.5742 0.035 Uiso 1 1 calc R . . . .
B6 B 0.4746(4) 0.4034(4) 0.3332(3) 0.0294(19) Uani 1 1 d . . . . .
H6A H 0.4657 0.3883 0.3042 0.035 Uiso 1 1 calc R . . . .
Cl1 Cl 0.34438(9) 0.49764(8) 0.54266(6) 0.0268(4) Uani 1 1 d . . . . .
Cl2 Cl 0.52409(9) 0.49862(8) 0.45586(6) 0.0268(4) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 O00G 2.110(6) . ?
Ni1 O00H 2.103(6) . ?
Ni1 N1 2.115(6) . ?
Ni1 N21 2.087(6) . ?
Ni1 N25 2.079(7) . ?
Ni1 N27 2.098(7) . ?
Ni2 O00D 2.138(6) . ?
Ni2 O00N 2.083(6) . ?
Ni2 N17 2.119(7) . ?
Ni2 N20 2.081(7) . ?
Ni2 N23 2.088(7) . ?
Ni2 N28 2.084(7) . ?
Ni3 O00I 2.119(6) . ?
Ni3 O017 2.134(6) . ?
Ni3 N13 2.072(7) . ?
Ni3 N14 2.072(7) . ?
Ni3 N22 2.058(7) . ?
Ni3 N29 2.029(7) . ?
Ni4 Cl3 2.214(3) . ?
Ni4 N3 1.983(7) . ?
Ni4 N30 1.963(7) . ?
Ni4 N33 1.975(8) . ?
Ni5 Cl4 2.167(4) . ?
Ni5 N10 2.024(7) . ?
Ni5 N16 1.991(8) . ?
Ni5 N19 1.976(8) . ?
S0 O00N 1.335(18) . ?
S0 C129 2.23(2) . ?
S0 C130 2.20(3) . ?
S00B O00G 1.327(13) . ?
S00B C127 2.16(2) . ?
S00B C128 2.05(2) . ?
S00D O017 1.326(11) . ?
S00D C131 2.05(3) . ?
S00D C132 1.86(3) . ?
S00C O017 1.379(9) . ?
S00C C131 1.80(3) . ?
S00C C132 1.84(2) . ?
S00A O00G 1.462(8) . ?
S00A C127 1.851(15) . ?
S00A C128 1.839(18) . ?
S009 O00N 1.456(7) . ?
S009 C129 1.792(15) . ?
S009 C130 1.803(14) . ?
N1 C1 1.304(10) . ?
N1 C3 1.374(10) . ?
N2 C1 1.375(10) . ?
N2 C8 1.394(11) . ?
N2 B6 1.537(12) . ?
N3 C21 1.314(10) . ?
N3 C97 1.402(11) . ?
N4 C23 1.339(11) . ?
N4 C73 1.388(10) . ?
N4 B5 1.554(12) . ?
N5 C22 1.375(10) . ?
N5 C41 1.322(10) . ?
N5 B4 1.563(11) . ?
N6 C28 1.341(10) . ?
N6 C70 1.408(11) . ?
N6 B3 1.541(12) . ?
N7 C5 1.391(10) . ?
N7 C18 1.343(11) . ?
N7 B1 1.538(11) . ?
N8 C12 1.367(10) . ?
N8 C49 1.395(10) . ?
N8 B1 1.542(11) . ?
N9 C20 1.374(11) . ?
N9 C79 1.352(10) . ?
N9 B2 1.531(12) . ?
N10 C7 1.374(12) . ?
N10 C47 1.322(11) . ?
N11 C4 1.396(10) . ?
N11 C27 1.342(10) . ?
N11 B4 1.538(11) . ?
N12 C6 1.361(10) . ?
N12 C26 1.381(11) . ?
N12 B3 1.551(12) . ?
N13 C12 1.321(10) . ?
N13 C59 1.397(11) . ?
N14 C16 1.407(10) . ?
N14 C27 1.330(10) . ?
N15 C9 1.384(11) . ?
N15 C14 1.350(10) . ?
N15 B5 1.553(11) . ?
N16 C17 1.392(12) . ?
N16 C61 1.322(11) . ?
N17 C6 1.310(11) . ?
N17 C53 1.401(11) . ?
N18 C10 1.390(11) . ?
N18 C42 1.367(10) . ?
N18 B5 1.536(12) . ?
N19 C23 1.325(11) . ?
N19 C51 1.391(12) . ?
N20 C15 1.396(11) . ?
N20 C34 1.342(11) . ?
N21 C14 1.327(11) . ?
N21 C68 1.387(10) . ?
N22 C60 1.415(10) . ?
N22 C63 1.323(10) . ?
N23 C35 1.397(10) . ?
N23 C42 1.305(11) . ?
N24 C34 1.357(10) . ?
N24 C69 1.374(11) . ?
N24 B4 1.539(11) . ?
N25 C28 1.314(11) . ?
N25 C81 1.390(11) . ?
N26 C63 1.337(10) . ?
N26 C83 1.392(10) . ?
N26 B6 1.545(11) . ?
N27 C18 1.319(10) . ?
N27 C19 1.397(11) . ?
N28 C67 1.300(10) . ?
N28 C80 1.392(10) . ?
N29 C44 1.394(11) . ?
N29 C79 1.320(11) . ?
N30 C41 1.338(10) . ?
N30 C43 1.373(11) . ?
N31 C61 1.338(11) . ?
N31 C88 1.401(11) . ?
N31 B2 1.562(12) . ?
N32 C25 1.395(10) . ?
N32 C47 1.354(11) . ?
N32 B1 1.555(11) . ?
N33 C2 1.308(10) . ?
N33 C101 1.402(11) . ?
N34 C11 1.391(10) . ?
N34 C21 1.364(11) . ?
N34 B6 1.560(12) . ?
N35 C2 1.369(10) . ?
N35 C33 1.397(10) . ?
N35 B3 1.544(11) . ?
N36 C24 1.380(10) . ?
N36 C67 1.359(10) . ?
N36 B2 1.523(11) . ?
C3 C8 1.413(12) . ?
C3 C95 1.391(12) . ?
C4 C16 1.395(12) . ?
C4 C29 1.396(12) . ?
C5 C19 1.393(13) . ?
C5 C115 1.413(13) . ?
C7 C25 1.410(12) . ?
C7 C94 1.398(13) . ?
C8 C76 1.383(11) . ?
C9 C62 1.399(12) . ?
C9 C68 1.413(11) . ?
C10 C35 1.385(12) . ?
C10 C82 1.387(12) . ?
C11 C52 1.375(12) . ?
C11 C97 1.419(11) . ?
C13 C30 1.402(13) . ?
C13 C52 1.387(12) . ?
C15 C40 1.398(12) . ?
C15 C69 1.402(12) . ?
C16 C103 1.390(11) . ?
C17 C88 1.407(14) . ?
C17 C100 1.384(13) . ?
C19 C104 1.378(12) . ?
C20 C44 1.400(13) . ?
C20 C110 1.418(13) . ?
C22 C43 1.398(12) . ?
C22 C96 1.403(12) . ?
C24 C45 1.409(12) . ?
C24 C80 1.389(12) . ?
C25 C31 1.387(12) . ?
C26 C53 1.388(11) . ?
C26 C58 1.393(11) . ?
C29 C46 1.391(12) . ?
C30 C50 1.384(13) . ?
C31 C91 1.354(14) . ?
C32 C53 1.408(12) . ?
C32 C55 1.372(13) . ?
C33 C57 1.398(13) . ?
C33 C101 1.405(13) . ?
C35 C85 1.406(12) . ?
C36 C38 1.390(14) . ?
C36 C39 1.378(13) . ?
C37 C71 1.370(13) . ?
C37 C80 1.407(12) . ?
C38 C48 1.371(13) . ?
C39 C59 1.409(12) . ?
C40 C77 1.377(13) . ?
C43 C65 1.382(13) . ?
C44 C72 1.407(13) . ?
C45 C86 1.365(13) . ?
C46 C56 1.397(14) . ?
C48 C49 1.398(11) . ?
C49 C59 1.381(12) . ?
C50 C97 1.395(12) . ?
C51 C54 1.414(13) . ?
C51 C73 1.411(13) . ?
C54 C117 1.361(15) . ?
C55 C78 1.401(14) . ?
C56 C103 1.362(13) . ?
C57 C84 1.342(14) . ?
C58 C78 1.394(14) . ?
C60 C83 1.398(13) . ?
C60 C119 1.381(13) . ?
C62 C75 1.374(13) . ?
C64 C88 1.374(13) . ?
C64 C122 1.394(14) . ?
C65 C98 1.397(14) . ?
C66 C81 1.394(13) . ?
C66 C121 1.358(15) . ?
C68 C92 1.391(12) . ?
C69 C89 1.399(12) . ?
C70 C81 1.406(13) . ?
C70 C102 1.385(13) . ?
C71 C86 1.401(15) . ?
C72 C114 1.370(15) . ?
C73 C74 1.374(13) . ?
C74 C108 1.410(13) . ?
C75 C87 1.409(13) . ?
C76 C111 1.375(13) . ?
C77 C99 1.394(15) . ?
C82 C112 1.373(16) . ?
C83 C118 1.380(13) . ?
C84 C120 1.390(17) . ?
C85 C116 1.380(14) . ?
C87 C92 1.366(13) . ?
C89 C99 1.381(13) . ?
C90 C95 1.403(11) . ?
C90 C111 1.406(13) . ?
C91 C113 1.419(15) . ?
C93 C96 1.415(13) . ?
C93 C98 1.387(15) . ?
C94 C113 1.368(15) . ?
C100 C109 1.349(16) . ?
C101 C105 1.383(11) . ?
C102 C126 1.345(16) . ?
C104 C124 1.397(14) . ?
C105 C120 1.383(16) . ?
C106 C115 1.361(14) . ?
C106 C124 1.438(16) . ?
C107 C110 1.369(17) . ?
C107 C114 1.384(18) . ?
C108 C117 1.394(16) . ?
C109 C122 1.375(16) . ?
C112 C116 1.372(17) . ?
C118 C125 1.396(16) . ?
C119 C123 1.387(15) . ?
C121 C126 1.447(19) . ?
C123 C125 1.380(18) . ?

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
O00G Ni1 N1 92.6(3) . . ?
O00H Ni1 O00G 176.7(3) . . ?
O00H Ni1 N1 85.8(2) . . ?
N21 Ni1 O00G 94.9(3) . . ?
N21 Ni1 O00H 86.7(2) . . ?
N21 Ni1 N1 172.5(3) . . ?
N21 Ni1 N27 91.3(3) . . ?
N25 Ni1 O00G 88.8(3) . . ?
N25 Ni1 O00H 88.3(3) . . ?
N25 Ni1 N1 89.6(3) . . ?
N25 Ni1 N21 90.4(3) . . ?
N25 Ni1 N27 176.6(3) . . ?
N27 Ni1 O00G 94.0(3) . . ?
N27 Ni1 O00H 88.9(3) . . ?
N27 Ni1 N1 88.4(3) . . ?
O00N Ni2 O00D 176.5(3) . . ?
O00N Ni2 N17 94.5(3) . . ?
O00N Ni2 N23 89.3(3) . . ?
O00N Ni2 N28 95.4(3) . . ?
N17 Ni2 O00D 85.0(2) . . ?
N20 Ni2 O00D 88.1(2) . . ?
N20 Ni2 O00N 95.3(3) . . ?
N20 Ni2 N17 89.9(3) . . ?
N20 Ni2 N23 175.4(3) . . ?
N20 Ni2 N28 89.3(3) . . ?
N23 Ni2 O00D 87.2(2) . . ?
N23 Ni2 N17 90.1(3) . . ?
N28 Ni2 O00D 85.2(2) . . ?
N28 Ni2 N17 170.1(3) . . ?
N28 Ni2 N23 90.0(3) . . ?
O00I Ni3 O017 179.3(3) . . ?
N13 Ni3 O00I 86.2(3) . . ?
N13 Ni3 O017 94.1(3) . . ?
N14 Ni3 O00I 85.3(3) . . ?
N14 Ni3 O017 94.3(3) . . ?
N14 Ni3 N13 171.5(2) . . ?
N22 Ni3 O00I 87.9(3) . . ?
N22 Ni3 O017 92.6(3) . . ?
N22 Ni3 N13 89.3(3) . . ?
N22 Ni3 N14 90.2(3) . . ?
N29 Ni3 O00I 88.2(3) . . ?
N29 Ni3 O017 91.3(3) . . ?
N29 Ni3 N13 90.4(3) . . ?
N29 Ni3 N14 89.5(3) . . ?
N29 Ni3 N22 176.1(2) . . ?
N3 Ni4 Cl3 109.7(2) . . ?
N30 Ni4 Cl3 119.6(2) . . ?
N30 Ni4 N3 102.7(3) . . ?
N30 Ni4 N33 98.8(3) . . ?
N33 Ni4 Cl3 122.0(2) . . ?
N33 Ni4 N3 101.0(3) . . ?
N10 Ni5 Cl4 116.8(3) . . ?
N16 Ni5 Cl4 117.8(3) . . ?
N16 Ni5 N10 100.8(3) . . ?
N19 Ni5 Cl4 119.6(3) . . ?
N19 Ni5 N10 98.9(3) . . ?
N19 Ni5 N16 99.3(3) . . ?
O00N S0 C129 90.5(10) . . ?
O00N S0 C130 91.3(12) . . ?
C130 S0 C129 75.2(9) . . ?
O00G S00B C127 94.0(9) . . ?
O00G S00B C128 96.4(10) . . ?
C128 S00B C127 80.7(10) . . ?
O017 S00D C131 94.9(10) . . ?
O017 S00D C132 102.8(11) . . ?
C132 S00D C131 86.5(11) . . ?
O017 S00C C131 104.9(9) . . ?
O017 S00C C132 102.0(9) . . ?
C131 S00C C132 95.1(11) . . ?
O00G S00A C127 103.5(8) . . ?
O00G S00A C128 101.3(9) . . ?
C128 S00A C127 95.3(9) . . ?
O00N S009 C129 106.5(6) . . ?
O00N S009 C130 105.2(6) . . ?
C129 S009 C130 97.5(8) . . ?
S00B O00G Ni1 148.4(7) . . ?
S00A O00G Ni1 132.9(4) . . ?
S0 O00N Ni2 146.3(10) . . ?
S009 O00N Ni2 132.6(5) . . ?
S00D O017 Ni3 146.4(8) . . ?
S00C O017 Ni3 140.3(6) . . ?
C1 N1 Ni1 121.5(5) . . ?
C1 N1 C3 106.7(6) . . ?
C3 N1 Ni1 131.7(5) . . ?
C1 N2 C8 104.5(6) . . ?
C1 N2 B6 129.1(7) . . ?
C8 N2 B6 126.4(7) . . ?
C21 N3 Ni4 125.3(6) . . ?
C21 N3 C97 106.1(7) . . ?
C97 N3 Ni4 128.5(5) . . ?
C23 N4 C73 107.1(7) . . ?
C23 N4 B5 129.3(7) . . ?
C73 N4 B5 123.6(7) . . ?
C22 N5 B4 125.2(7) . . ?
C41 N5 C22 106.6(7) . . ?
C41 N5 B4 127.7(7) . . ?
C28 N6 C70 104.8(7) . . ?
C28 N6 B3 127.3(7) . . ?
C70 N6 B3 127.8(7) . . ?
C5 N7 B1 127.2(7) . . ?
C18 N7 C5 104.6(7) . . ?
C18 N7 B1 128.0(6) . . ?
C12 N8 C49 104.6(6) . . ?
C12 N8 B1 128.2(7) . . ?
C49 N8 B1 127.2(7) . . ?
C20 N9 B2 128.4(7) . . ?
C79 N9 C20 105.4(7) . . ?
C79 N9 B2 126.0(7) . . ?
C7 N10 Ni5 129.2(6) . . ?
C47 N10 Ni5 124.5(6) . . ?
C47 N10 C7 106.3(7) . . ?
C4 N11 B4 126.2(7) . . ?
C27 N11 C4 104.1(6) . . ?
C27 N11 B4 129.5(7) . . ?
C6 N12 C26 105.3(7) . . ?
C6 N12 B3 128.8(7) . . ?
C26 N12 B3 125.6(7) . . ?
C12 N13 Ni3 123.1(5) . . ?
C12 N13 C59 104.6(7) . . ?
C59 N13 Ni3 132.1(5) . . ?
C16 N14 Ni3 132.6(5) . . ?
C27 N14 Ni3 123.5(6) . . ?
C27 N14 C16 103.9(7) . . ?
C9 N15 B5 125.3(7) . . ?
C14 N15 C9 105.3(7) . . ?
C14 N15 B5 129.3(7) . . ?
C17 N16 Ni5 128.8(6) . . ?
C61 N16 Ni5 125.3(6) . . ?
C61 N16 C17 105.8(8) . . ?
C6 N17 Ni2 122.7(6) . . ?
C6 N17 C53 104.4(7) . . ?
C53 N17 Ni2 132.8(5) . . ?
C10 N18 B5 129.2(7) . . ?
C42 N18 C10 103.8(7) . . ?
C42 N18 B5 126.8(7) . . ?
C23 N19 Ni5 127.4(6) . . ?
C23 N19 C51 104.7(7) . . ?
C51 N19 Ni5 127.6(6) . . ?
C15 N20 Ni2 132.3(5) . . ?
C34 N20 Ni2 122.0(5) . . ?
C34 N20 C15 104.8(7) . . ?
C14 N21 Ni1 122.3(6) . . ?
C14 N21 C68 104.7(6) . . ?
C68 N21 Ni1 133.0(5) . . ?
C60 N22 Ni3 132.0(5) . . ?
C63 N22 Ni3 123.6(5) . . ?
C63 N22 C60 104.1(7) . . ?
C35 N23 Ni2 132.0(6) . . ?
C42 N23 Ni2 123.4(5) . . ?
C42 N23 C35 104.4(7) . . ?
C34 N24 C69 106.5(7) . . ?
C34 N24 B4 125.2(7) . . ?
C69 N24 B4 128.3(7) . . ?
C28 N25 Ni1 122.8(5) . . ?
C28 N25 C81 105.2(7) . . ?
C81 N25 Ni1 131.9(6) . . ?
C63 N26 C83 106.0(7) . . ?
C63 N26 B6 126.5(7) . . ?
C83 N26 B6 127.3(7) . . ?
C18 N27 Ni1 120.2(5) . . ?
C18 N27 C19 104.5(7) . . ?
C19 N27 Ni1 133.5(6) . . ?
C67 N28 Ni2 123.3(5) . . ?
C67 N28 C80 103.7(6) . . ?
C80 N28 Ni2 132.9(5) . . ?
C44 N29 Ni3 132.8(6) . . ?
C79 N29 Ni3 122.8(6) . . ?
C79 N29 C44 104.1(7) . . ?
C41 N30 Ni4 125.5(6) . . ?
C41 N30 C43 105.0(7) . . ?
C43 N30 Ni4 129.3(6) . . ?
C61 N31 C88 106.1(7) . . ?
C61 N31 B2 128.8(7) . . ?
C88 N31 B2 124.9(7) . . ?
C25 N32 B1 124.7(7) . . ?
C47 N32 C25 105.6(7) . . ?
C47 N32 B1 129.3(7) . . ?
C2 N33 Ni4 128.6(6) . . ?
C2 N33 C101 105.3(7) . . ?
C101 N33 Ni4 126.1(6) . . ?
C11 N34 B6 124.2(7) . . ?
C21 N34 C11 106.0(7) . . ?
C21 N34 B6 129.8(7) . . ?
C2 N35 C33 104.6(7) . . ?
C2 N35 B3 130.3(7) . . ?
C33 N35 B3 125.0(7) . . ?
C24 N36 B2 127.1(7) . . ?
C67 N36 C24 103.1(6) . . ?
C67 N36 B2 129.8(7) . . ?
N1 C1 N2 113.8(7) . . ?
N33 C2 N35 114.7(7) . . ?
N1 C3 C8 108.1(7) . . ?
N1 C3 C95 131.4(7) . . ?
C95 C3 C8 120.5(7) . . ?
C16 C4 N11 108.1(7) . . ?
C16 C4 C29 122.1(8) . . ?
C29 C4 N11 129.8(8) . . ?
N7 C5 C19 107.5(7) . . ?
N7 C5 C115 131.4(9) . . ?
C19 C5 C115 121.0(8) . . ?
N17 C6 N12 114.4(8) . . ?
N10 C7 C25 108.3(7) . . ?
N10 C7 C94 131.7(9) . . ?
C94 C7 C25 119.9(9) . . ?
N2 C8 C3 106.9(7) . . ?
C76 C8 N2 130.8(8) . . ?
C76 C8 C3 122.2(8) . . ?
N15 C9 C62 131.6(7) . . ?
N15 C9 C68 106.7(7) . . ?
C62 C9 C68 121.6(8) . . ?
C35 C10 N18 107.6(7) . . ?
C35 C10 C82 121.3(9) . . ?
C82 C10 N18 131.0(9) . . ?
N34 C11 C97 106.5(7) . . ?
C52 C11 N34 131.1(8) . . ?
C52 C11 C97 122.4(8) . . ?
N13 C12 N8 114.2(7) . . ?
C52 C13 C30 120.5(8) . . ?
N21 C14 N15 114.7(7) . . ?
N20 C15 C40 130.8(8) . . ?
N20 C15 C69 108.6(7) . . ?
C40 C15 C69 120.6(8) . . ?
C4 C16 N14 108.1(7) . . ?
C103 C16 N14 131.2(8) . . ?
C103 C16 C4 120.7(8) . . ?
N16 C17 C88 108.0(7) . . ?
C100 C17 N16 133.5(9) . . ?
C100 C17 C88 118.5(9) . . ?
N27 C18 N7 115.2(7) . . ?
C5 C19 N27 108.2(7) . . ?
C104 C19 N27 130.0(8) . . ?
C104 C19 C5 121.8(8) . . ?
N9 C20 C44 106.9(7) . . ?
N9 C20 C110 132.1(9) . . ?
C44 C20 C110 121.0(9) . . ?
N3 C21 N34 113.6(7) . . ?
N5 C22 C43 106.5(7) . . ?
N5 C22 C96 131.0(8) . . ?
C43 C22 C96 122.5(8) . . ?
N19 C23 N4 113.9(7) . . ?
N36 C24 C45 130.0(8) . . ?
N36 C24 C80 108.0(7) . . ?
C80 C24 C45 121.9(8) . . ?
N32 C25 C7 106.4(7) . . ?
C31 C25 N32 131.6(8) . . ?
C31 C25 C7 122.0(8) . . ?
N12 C26 C53 106.9(7) . . ?
N12 C26 C58 130.4(8) . . ?
C53 C26 C58 122.8(8) . . ?
N14 C27 N11 115.9(7) . . ?
N25 C28 N6 115.2(7) . . ?
C46 C29 C4 116.4(8) . . ?
C50 C30 C13 123.1(8) . . ?
C91 C31 C25 117.3(9) . . ?
C55 C32 C53 117.3(9) . . ?
N35 C33 C57 131.8(9) . . ?
N35 C33 C101 107.1(7) . . ?
C57 C33 C101 121.2(8) . . ?
N20 C34 N24 113.0(8) . . ?
N23 C35 C85 129.6(8) . . ?
C10 C35 N23 108.9(7) . . ?
C10 C35 C85 121.5(8) . . ?
C39 C36 C38 122.5(8) . . ?
C71 C37 C80 116.9(9) . . ?
C48 C38 C36 121.4(8) . . ?
C36 C39 C59 116.4(9) . . ?
C77 C40 C15 117.6(9) . . ?
N5 C41 N30 113.4(7) . . ?
N23 C42 N18 115.3(7) . . ?
N30 C43 C22 108.5(7) . . ?
N30 C43 C65 131.3(8) . . ?
C65 C43 C22 120.2(8) . . ?
N29 C44 C20 108.9(7) . . ?
N29 C44 C72 129.6(8) . . ?
C20 C44 C72 121.5(8) . . ?
C86 C45 C24 116.5(8) . . ?
C29 C46 C56 120.5(9) . . ?
N10 C47 N32 113.4(8) . . ?
C38 C48 C49 116.9(9) . . ?
N8 C49 C48 130.5(8) . . ?
C59 C49 N8 107.3(7) . . ?
C59 C49 C48 122.2(8) . . ?
C30 C50 C97 116.4(8) . . ?
N19 C51 C54 130.4(9) . . ?
N19 C51 C73 109.3(8) . . ?
C73 C51 C54 120.3(8) . . ?
C11 C52 C13 117.3(8) . . ?
N17 C53 C32 130.9(8) . . ?
C26 C53 N17 109.0(7) . . ?
C26 C53 C32 120.1(8) . . ?
C117 C54 C51 116.7(9) . . ?
C32 C55 C78 122.6(9) . . ?
C103 C56 C46 123.1(8) . . ?
C84 C57 C33 117.3(10) . . ?
C26 C58 C78 116.8(8) . . ?
N13 C59 C39 130.0(8) . . ?
C49 C59 N13 109.3(7) . . ?
C49 C59 C39 120.7(8) . . ?
C83 C60 N22 108.5(7) . . ?
C119 C60 N22 128.9(8) . . ?
C119 C60 C83 122.7(8) . . ?
N16 C61 N31 113.9(8) . . ?
C75 C62 C9 116.6(8) . . ?
N22 C63 N26 114.9(7) . . ?
C88 C64 C122 116.5(10) . . ?
C43 C65 C98 118.7(9) . . ?
C121 C66 C81 117.4(10) . . ?
N28 C67 N36 116.5(7) . . ?
N21 C68 C9 108.6(7) . . ?
N21 C68 C92 130.8(7) . . ?
C92 C68 C9 120.6(7) . . ?
N24 C69 C15 107.1(7) . . ?
N24 C69 C89 131.3(8) . . ?
C89 C69 C15 121.6(8) . . ?
C81 C70 N6 106.3(7) . . ?
C102 C70 N6 131.2(9) . . ?
C102 C70 C81 122.4(9) . . ?
C37 C71 C86 122.1(9) . . ?
C114 C72 C44 115.4(10) . . ?
N4 C73 C51 105.1(7) . . ?
C74 C73 N4 132.4(8) . . ?
C74 C73 C51 122.5(8) . . ?
C73 C74 C108 116.4(9) . . ?
C62 C75 C87 121.7(8) . . ?
C111 C76 C8 117.4(8) . . ?
C40 C77 C99 121.5(9) . . ?
C58 C78 C55 120.4(9) . . ?
N29 C79 N9 114.7(8) . . ?
N28 C80 C37 130.7(8) . . ?
C24 C80 N28 108.7(7) . . ?
C24 C80 C37 120.6(8) . . ?
N25 C81 C66 131.1(9) . . ?
N25 C81 C70 108.4(8) . . ?
C66 C81 C70 120.5(8) . . ?
C112 C82 C10 116.6(10) . . ?
N26 C83 C60 106.5(7) . . ?
C118 C83 N26 132.1(9) . . ?
C118 C83 C60 121.3(8) . . ?
C57 C84 C120 122.2(10) . . ?
C116 C85 C35 116.0(9) . . ?
C45 C86 C71 121.8(9) . . ?
C92 C87 C75 122.0(9) . . ?
N31 C88 C17 106.2(8) . . ?
C64 C88 N31 130.8(9) . . ?
C64 C88 C17 123.0(8) . . ?
C99 C89 C69 116.6(9) . . ?
C95 C90 C111 121.4(8) . . ?
C31 C91 C113 121.6(10) . . ?
C87 C92 C68 117.5(8) . . ?
C98 C93 C96 121.6(9) . . ?
C113 C94 C7 117.5(9) . . ?
C3 C95 C90 117.0(8) . . ?
C22 C96 C93 116.0(8) . . ?
N3 C97 C11 107.7(7) . . ?
C50 C97 N3 131.8(8) . . ?
C50 C97 C11 120.4(8) . . ?
C93 C98 C65 121.0(9) . . ?
C89 C99 C77 122.0(9) . . ?
C109 C100 C17 118.5(11) . . ?
N33 C101 C33 108.3(7) . . ?
C105 C101 N33 131.0(9) . . ?
C105 C101 C33 120.7(9) . . ?
C126 C102 C70 116.8(11) . . ?
C56 C103 C16 117.1(8) . . ?
C19 C104 C124 118.4(9) . . ?
C120 C105 C101 116.8(10) . . ?
C115 C106 C124 122.1(9) . . ?
C110 C107 C114 121.3(10) . . ?
C117 C108 C74 121.0(9) . . ?
C100 C109 C122 123.3(10) . . ?
C107 C110 C20 116.7(11) . . ?
C76 C111 C90 121.4(8) . . ?
C116 C112 C82 122.6(10) . . ?
C94 C113 C91 121.5(9) . . ?
C72 C114 C107 124.1(10) . . ?
C106 C115 C5 117.4(10) . . ?
C112 C116 C85 121.8(10) . . ?
C54 C117 C108 123.1(9) . . ?
C83 C118 C125 116.2(10) . . ?
C60 C119 C123 115.6(10) . . ?
C105 C120 C84 121.8(9) . . ?
C66 C121 C126 121.0(11) . . ?
C109 C122 C64 120.2(10) . . ?
C125 C123 C119 122.3(10) . . ?
C104 C124 C106 119.4(9) . . ?
C123 C125 C118 122.0(9) . . ?
C102 C126 C121 121.8(10) . . ?
N7 B1 N8 108.9(7) . . ?
N7 B1 N32 108.9(6) . . ?
N8 B1 N32 107.8(6) . . ?
N9 B2 N31 109.2(7) . . ?
N36 B2 N9 111.2(7) . . ?
N36 B2 N31 108.5(7) . . ?
N6 B3 N12 109.3(7) . . ?
N6 B3 N35 109.1(7) . . ?
N35 B3 N12 108.3(7) . . ?
N11 B4 N5 107.9(6) . . ?
N11 B4 N24 109.5(7) . . ?
N24 B4 N5 110.3(7) . . ?
N15 B5 N4 108.8(7) . . ?
N18 B5 N4 109.9(7) . . ?
N18 B5 N15 108.9(7) . . ?
N2 B6 N26 110.3(7) . . ?
N2 B6 N34 107.5(7) . . ?
N26 B6 N34 106.9(7) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.176
_oxdiff_exptl_absorpt_empirical_full_min 0.619
