# Supplementary Information (SI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_edl01_sq
_database_code_depnum_ccdc_archive 'CCDC 2362005'
loop_
_audit_author_name
_audit_author_address
'Kaitlyn M. Birkhoff'
;Rice University
United States of America
;
_audit_update_record             
;
2024-06-11 deposited with the CCDC.	2024-08-20 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT220_edl01_sq            
;
PROBLEM: NonSolvent Resd 1 C Ueq(max)/Ueq(min) Range 3.3 Ratio
RESPONSE:  This error is the result of disorder on
the tert-butyl groups.
;
_vrf_PLAT222_edl01_sq            
;
PROBLEM: NonSolvent Resd 1 H Uiso(max)/Uiso(min) Range 4.3 Ratio
RESPONSE: This error is the result of disorder on
the tert-butyl groups.
;
_vrf_PLAT241_edl01_sq            
;
PROBLEM: High \^a\/E?MainMol\^a\/E? Ueq as Compared to Neighbors of C54 Check
RESPONSE: This error is the result of disorder on
the tert-butyl groups.
;
_vrf_PLAT341_edl01_sq            
;
PROBLEM: Low Bond Precision on C-C Bonds ............... 0.00707 Ang.
RESPONSE: This is due to the Squeeze procedure performed 
on the electron void from two heavily disordered 
benzene molecules. 
;
# end Validation Reply Form

_audit_creation_date             2024-06-10
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.02.24 svn.rf166f9f3 for OlexSys, GUI svn.r6725)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C76 H74 Al N2 Ni O2 P3'
_chemical_formula_sum            'C76 H74 Al N2 Ni O2 P3'
_chemical_formula_weight         1225.97
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.2130 0.2455 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni -3.0029 0.5091 '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/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   21.9928(5)
_cell_length_b                   17.5090(4)
_cell_length_c                   17.8697(4)
_cell_angle_alpha                90
_cell_angle_beta                 96.555(2)
_cell_angle_gamma                90
_cell_volume                     6836.1(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9918
_cell_measurement_temperature    100.15
_cell_measurement_theta_max      74.4370
_cell_measurement_theta_min      3.5310
_shelx_estimated_absorpt_T_max   1.000
_shelx_estimated_absorpt_T_min   0.902
_exptl_absorpt_coefficient_mu    1.548
_exptl_absorpt_correction_T_max  0.936
_exptl_absorpt_correction_T_min  0.865
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'CrysAlisPro 1.121.42.49 (Rigaku Oxford Diffraction, 2022)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.191
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             2584
_exptl_crystal_preparation       ?
_exptl_crystal_recrystallization_method 'vapor diffusion beznene/pentane'
_exptl_crystal_size_max          0.116
_exptl_crystal_size_mid          0.078
_exptl_crystal_size_min          0.043
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1141
_diffrn_reflns_av_unetI/netI     0.1164
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            56087
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        67.080
_diffrn_reflns_theta_max         67.080
_diffrn_reflns_theta_min         2.022
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix-Arc 150'
_diffrn_measurement_method       ?
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7074
_reflns_number_total             12180
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         0.489
_refine_diff_density_min         -0.456
_refine_diff_density_rms         0.078
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     779
_refine_ls_number_reflns         12180
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1287
_refine_ls_R_factor_gt           0.0672
_refine_ls_restrained_S_all      1.029
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0761P)²+3.8257P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1559
_refine_ls_wR_factor_ref         0.1814
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C33) = Uanis(C15)
Uanis(C33) = Uanis(C15A)
Uanis(C33) = Uanis(C17)
Uanis(C33) = Uanis(C17A)
Uanis(C33) = Uanis(C31)
3. Others
 Sof(C17A)=Sof(H17D)=Sof(H17E)=Sof(H17F)=Sof(C15A)=Sof(H15D)=Sof(H15E)=
 Sof(H15F)=Sof(C16A)=Sof(H16A)=Sof(H16B)=Sof(H16C)=1-FVAR(1)
 Sof(C15)=Sof(H15A)=Sof(H15B)=Sof(H15C)=Sof(C17)=Sof(H17A)=Sof(H17B)=Sof(H17C)=
 Sof(C16)=Sof(H16D)=Sof(H16E)=Sof(H16F)=FVAR(1)
4.a Aromatic/amide H refined with riding coordinates:
 C26(H26), C19(H19), C2(H2), C13(H13), C75(H75), C22(H22), C28(H28), C60(H60),
 C59(H59), C21(H21), C61(H61), C12(H12), C63(H63), C29(H29), C35(H35), C20(H20),
  C57(H57), C3(H3), C5(H5), C66(H66), C74(H74), C10(H10), C69(H69), C39(H39),
 C47(H47), C71(H71), C41(H41), C56(H56), C65(H65), C73(H73), C4(H4), C38(H38),
 C37(H37), C45(H45), C72(H72), C67(H67), C62(H62), C55(H55), C68(H68), C36(H36),
  C43(H43), C51(H51), C48(H48), C42(H42), C49(H49), C44(H44), C50(H50),
 C53(H53), C54(H54)
4.b Idealised Me refined as rotating group:
 C24(H24A,H24B,H24C), C7(H7A,H7B,H7C), C33(H33A,H33B,H33C), C32(H32A,H32B,
 H32C), C15(H15A,H15B,H15C), C17(H17A,H17B,H17C), C17A(H17D,H17E,H17F),
 C15A(H15D,H15E,H15F), C16A(H16A,H16B,H16C), C16(H16D,H16E,H16F), C31(H31A,H31B,
 H31C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_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 0.30231(3) 0.48949(5) 0.61518(4) 0.0229(2) Uani 1 1 d . . . . .
P1 P 0.25435(5) 0.47033(7) 0.71406(6) 0.0223(3) Uani 1 1 d . . . . .
P3 P 0.26235(5) 0.42027(7) 0.51846(6) 0.0229(3) Uani 1 1 d . . . . .
P2 P 0.30226(6) 0.60905(8) 0.57897(6) 0.0277(3) Uani 1 1 d . . . . .
Al1 Al 0.37172(6) 0.43667(8) 0.70864(7) 0.0232(3) Uani 1 1 d . . . . .
O2 O 0.44887(13) 0.38311(19) 0.70914(16) 0.0255(7) Uani 1 1 d . . . . .
O1 O 0.45034(14) 0.4152(2) 0.90673(16) 0.0292(8) Uani 1 1 d . . . . .
N2 N 0.34332(17) 0.3421(2) 0.73830(19) 0.0253(9) Uani 1 1 d . . . . .
N1 N 0.39032(16) 0.4987(2) 0.79229(18) 0.0229(9) Uani 1 1 d . . . . .
C23 C 0.3912(2) 0.2961(3) 0.7713(2) 0.0238(11) Uani 1 1 d . . . . .
C1 C 0.4836(2) 0.4717(3) 0.8785(2) 0.0238(10) Uani 1 1 d . . . . .
C18 C 0.4504(2) 0.3178(3) 0.7564(2) 0.0247(11) Uani 1 1 d . . . . .
C25 C 0.2334(2) 0.3699(3) 0.7250(2) 0.0226(11) Uani 1 1 d . . . . .
C8 C 0.3442(2) 0.5097(3) 0.8391(2) 0.0232(10) Uani 1 1 d . . . . .
C6 C 0.4521(2) 0.5169(3) 0.8215(2) 0.0241(10) Uani 1 1 d . . . . .
C9 C 0.2831(2) 0.4912(3) 0.8135(2) 0.0225(10) Uani 1 1 d . . . . .
C26 C 0.1737(2) 0.3438(3) 0.7265(2) 0.0281(12) Uani 1 1 d . . . . .
H26 H 0.141724 0.380294 0.725487 0.034 Uiso 1 1 calc R U . . .
C76 C 0.2824(2) 0.3165(3) 0.7309(2) 0.0238(11) Uani 1 1 d . . . . .
C58 C 0.2857(2) 0.3204(3) 0.5069(2) 0.0256(11) Uani 1 1 d . . . . .
C19 C 0.5036(2) 0.2829(3) 0.7855(2) 0.0297(12) Uani 1 1 d . . . . .
H19 H 0.542063 0.299696 0.772414 0.036 Uiso 1 1 calc R U . . .
C2 C 0.5454(2) 0.4839(3) 0.9007(2) 0.0301(12) Uani 1 1 d . . . . .
H2 H 0.566893 0.452397 0.938095 0.036 Uiso 1 1 calc R U . . .
C13 C 0.3554(2) 0.5396(3) 0.9128(2) 0.0271(11) Uani 1 1 d . . . . .
H13 H 0.395246 0.557543 0.930242 0.033 Uiso 1 1 calc R U . . .
C75 C 0.1502(2) 0.3445(3) 0.5277(2) 0.0285(11) Uani 1 1 d . . . . .
H75 H 0.174429 0.303138 0.548596 0.034 Uiso 1 1 calc R U . . .
C22 C 0.3888(2) 0.2354(3) 0.8217(2) 0.0291(12) Uani 1 1 d . . . . .
H22 H 0.350447 0.218147 0.834771 0.035 Uiso 1 1 calc R U . . .
C28 C 0.2068(2) 0.2151(3) 0.7260(3) 0.0334(12) Uani 1 1 d . . . . .
H28 H 0.198210 0.161959 0.723274 0.040 Uiso 1 1 calc R U . . .
C34 C 0.1841(2) 0.5278(3) 0.7064(2) 0.0278(11) Uani 1 1 d . . . . .
C70 C 0.1788(2) 0.4103(3) 0.5046(2) 0.0250(11) Uani 1 1 d . . . . .
C60 C 0.2777(2) 0.2022(3) 0.4351(3) 0.0351(13) Uani 1 1 d . . . . .
H60 H 0.258834 0.172982 0.394027 0.042 Uiso 1 1 calc R U . . .
C59 C 0.2591(2) 0.2762(3) 0.4454(2) 0.0323(12) Uani 1 1 d . . . . .
H59 H 0.227972 0.297890 0.410691 0.039 Uiso 1 1 calc R U . . .
C21 C 0.4426(2) 0.2001(3) 0.8527(3) 0.0346(13) Uani 1 1 d . . . . .
H21 H 0.439888 0.159423 0.887406 0.042 Uiso 1 1 calc R U . . .
C61 C 0.3238(2) 0.1706(3) 0.4845(3) 0.0362(13) Uani 1 1 d . . . . .
H61 H 0.336977 0.119707 0.477287 0.043 Uiso 1 1 calc R U . . .
C12 C 0.3107(2) 0.5437(3) 0.9598(2) 0.0302(12) Uani 1 1 d . . . . .
H12 H 0.319966 0.565973 1.008236 0.036 Uiso 1 1 calc R U . . .
C40 C 0.2372(2) 0.6418(3) 0.5130(3) 0.0320(12) Uani 1 1 d . . . . .
C63 C 0.3314(2) 0.2878(3) 0.5556(2) 0.0291(11) Uani 1 1 d . . . . .
H63 H 0.349907 0.316582 0.597170 0.035 Uiso 1 1 calc R U . . .
C29 C 0.2665(2) 0.2391(3) 0.7266(2) 0.0278(11) Uani 1 1 d . . . . .
H29 H 0.297752 0.202110 0.723942 0.033 Uiso 1 1 calc R U . . .
C35 C 0.1850(2) 0.5986(3) 0.7439(2) 0.0309(12) Uani 1 1 d . . . . .
H35 H 0.220822 0.614102 0.775076 0.037 Uiso 1 1 calc R U . . .
C20 C 0.4996(2) 0.2217(3) 0.8352(3) 0.0353(13) Uani 1 1 d . . . . .
H20 H 0.535403 0.195729 0.856453 0.042 Uiso 1 1 calc R U . . .
C46 C 0.3683(2) 0.6414(3) 0.5305(2) 0.0340(13) Uani 1 1 d . . . . .
C52 C 0.3054(2) 0.6846(3) 0.6512(3) 0.0316(12) Uani 1 1 d . . . . .
C57 C 0.3345(2) 0.6670(3) 0.7216(2) 0.0306(12) Uani 1 1 d . . . . .
H57 H 0.349452 0.616649 0.731604 0.037 Uiso 1 1 calc R U . . .
C3 C 0.5758(2) 0.5425(3) 0.8678(2) 0.0297(12) Uani 1 1 d . . . . .
H3 H 0.618096 0.551012 0.882939 0.036 Uiso 1 1 calc R U . . .
C27 C 0.1587(2) 0.2663(3) 0.7293(3) 0.0333(13) Uani 1 1 d . . . . .
C64 C 0.2799(2) 0.4524(3) 0.4242(2) 0.0249(11) Uani 1 1 d . . . . .
C5 C 0.4833(2) 0.5753(3) 0.7903(3) 0.0303(12) Uani 1 1 d . . . . .
H5 H 0.462400 0.606931 0.752587 0.036 Uiso 1 1 calc R U . . .
C66 C 0.2575(2) 0.4816(3) 0.2912(2) 0.0347(13) Uani 1 1 d . . . . .
H66 H 0.228515 0.488842 0.248190 0.042 Uiso 1 1 calc R U . . .
C74 C 0.0872(2) 0.3387(3) 0.5205(3) 0.0369(13) Uani 1 1 d . . . . .
H74 H 0.068347 0.293384 0.535806 0.044 Uiso 1 1 calc R U . . .
C10 C 0.2396(2) 0.4910(3) 0.8651(2) 0.0289(11) Uani 1 1 d . . . . .
H10 H 0.199566 0.472675 0.848845 0.035 Uiso 1 1 calc R U . . .
C69 C 0.3410(2) 0.4630(3) 0.4174(2) 0.0301(12) Uani 1 1 d . . . . .
H69 H 0.370348 0.457362 0.460303 0.036 Uiso 1 1 calc R U . . .
C11 C 0.2522(2) 0.5162(3) 0.9386(2) 0.0312(12) Uani 1 1 d . . . . .
C39 C 0.1319(2) 0.5085(3) 0.6598(2) 0.0310(12) Uani 1 1 d . . . . .
H39 H 0.131129 0.462204 0.632016 0.037 Uiso 1 1 calc R U . . .
C47 C 0.4188(3) 0.5938(3) 0.5300(3) 0.0390(14) Uani 1 1 d . . . . .
H47 H 0.418570 0.544696 0.552466 0.047 Uiso 1 1 calc R U . . .
C71 C 0.1418(2) 0.4714(3) 0.4775(2) 0.0288(12) Uani 1 1 d . . . . .
H71 H 0.160167 0.517880 0.464270 0.035 Uiso 1 1 calc R U . . .
C41 C 0.2400(2) 0.6445(3) 0.4349(3) 0.0335(12) Uani 1 1 d . . . . .
H41 H 0.276908 0.631665 0.414901 0.040 Uiso 1 1 calc R U . . .
C24 C 0.5072(2) 0.4153(3) 0.6939(3) 0.0331(12) Uani 1 1 d . . . . .
H24A H 0.499832 0.460316 0.661530 0.050 Uiso 1 1 calc R U . . .
H24B H 0.530081 0.377120 0.668491 0.050 Uiso 1 1 calc R U . . .
H24C H 0.530821 0.430220 0.741482 0.050 Uiso 1 1 calc R U . . .
C56 C 0.3422(2) 0.7219(3) 0.7779(3) 0.0358(13) Uani 1 1 d . . . . .
H56 H 0.362327 0.708668 0.826048 0.043 Uiso 1 1 calc R U . . .
C65 C 0.2375(2) 0.4603(3) 0.3602(3) 0.0340(13) Uani 1 1 d . . . . .
H65 H 0.195231 0.451259 0.363271 0.041 Uiso 1 1 calc R U . . .
C73 C 0.0517(2) 0.3986(4) 0.4912(3) 0.0409(15) Uani 1 1 d . . . . .
H73 H 0.008321 0.394251 0.485799 0.049 Uiso 1 1 calc R U . . .
C4 C 0.5451(2) 0.5882(3) 0.8137(3) 0.0355(13) Uani 1 1 d . . . . .
H4 H 0.565944 0.628667 0.792107 0.043 Uiso 1 1 calc R U . . .
C7 C 0.4820(2) 0.3651(3) 0.9612(3) 0.0346(13) Uani 1 1 d . . . . .
H7A H 0.515425 0.339638 0.939112 0.052 Uiso 1 1 calc R U . . .
H7B H 0.453487 0.326603 0.976476 0.052 Uiso 1 1 calc R U . . .
H7C H 0.498818 0.394613 1.005382 0.052 Uiso 1 1 calc R U . . .
C38 C 0.0806(2) 0.5550(4) 0.6525(3) 0.0397(14) Uani 1 1 d . . . . .
H38 H 0.044840 0.539517 0.621442 0.048 Uiso 1 1 calc R U . . .
C37 C 0.0814(2) 0.6243(3) 0.6905(3) 0.0400(14) Uani 1 1 d . . . . .
H37 H 0.046181 0.656134 0.685480 0.048 Uiso 1 1 calc R U . . .
C45 C 0.1819(2) 0.6583(3) 0.5402(3) 0.0372(13) Uani 1 1 d . . . . .
H45 H 0.179102 0.655265 0.592828 0.045 Uiso 1 1 calc R U . . .
C72 C 0.0788(2) 0.4651(3) 0.4696(3) 0.0361(13) Uani 1 1 d . . . . .
H72 H 0.054097 0.506343 0.449309 0.043 Uiso 1 1 calc R U . . .
C67 C 0.3184(3) 0.4921(3) 0.2856(3) 0.0368(13) Uani 1 1 d . . . . .
H67 H 0.331782 0.506238 0.238782 0.044 Uiso 1 1 calc R U . . .
C62 C 0.3509(3) 0.2136(3) 0.5449(3) 0.0379(13) Uani 1 1 d . . . . .
H62 H 0.382795 0.192156 0.578748 0.046 Uiso 1 1 calc R U . . .
C55 C 0.3215(3) 0.7943(3) 0.7652(3) 0.0422(14) Uani 1 1 d . . . . .
H55 H 0.327892 0.831734 0.803764 0.051 Uiso 1 1 calc R U . . .
C68 C 0.3601(2) 0.4820(3) 0.3482(3) 0.0365(13) Uani 1 1 d . . . . .
H68 H 0.402544 0.488135 0.344176 0.044 Uiso 1 1 calc R U . . .
C36 C 0.1335(3) 0.6466(3) 0.7356(3) 0.0431(14) Uani 1 1 d . . . . .
H36 H 0.134549 0.694299 0.761024 0.052 Uiso 1 1 calc R U . . .
C30 C 0.0941(2) 0.2385(4) 0.7374(3) 0.0452(15) Uani 1 1 d . . . . .
C43 C 0.1349(3) 0.6835(3) 0.4144(3) 0.0476(15) Uani 1 1 d . . . . .
H43 H 0.100344 0.698873 0.380938 0.057 Uiso 1 1 calc R U . . .
C51 C 0.3696(3) 0.7132(4) 0.4967(3) 0.0468(16) Uani 1 1 d . . . . .
H51 H 0.335302 0.746261 0.495759 0.056 Uiso 1 1 calc R U . . .
C48 C 0.4705(3) 0.6181(4) 0.4962(3) 0.0491(17) Uani 1 1 d . . . . .
H48 H 0.504512 0.584916 0.495046 0.059 Uiso 1 1 calc R U . . .
C42 C 0.1884(3) 0.6660(3) 0.3868(3) 0.0423(14) Uani 1 1 d . . . . .
H42 H 0.190623 0.668350 0.334025 0.051 Uiso 1 1 calc R U . . .
C14 C 0.2019(2) 0.5189(4) 0.9917(3) 0.0427(15) Uani 1 1 d . . . . .
C33 C 0.0462(3) 0.3010(4) 0.7244(3) 0.0619(13) Uani 1 1 d . . . . .
H33A H 0.054240 0.340406 0.763158 0.093 Uiso 1 1 calc R U . . .
H33B H 0.005477 0.279147 0.726933 0.093 Uiso 1 1 calc R U . . .
H33C H 0.048020 0.323744 0.674558 0.093 Uiso 1 1 calc R U . . .
C49 C 0.4714(3) 0.6898(4) 0.4650(3) 0.056(2) Uani 1 1 d . . . . .
H49 H 0.506722 0.707091 0.443973 0.068 Uiso 1 1 calc R U . . .
C44 C 0.1307(3) 0.6791(3) 0.4918(3) 0.0469(15) Uani 1 1 d . . . . .
H44 H 0.093147 0.690228 0.511080 0.056 Uiso 1 1 calc R U . . .
C50 C 0.4211(3) 0.7365(4) 0.4644(3) 0.059(2) Uani 1 1 d . . . . .
H50 H 0.421590 0.785415 0.441520 0.071 Uiso 1 1 calc R U . . .
C53 C 0.2831(3) 0.7588(3) 0.6396(3) 0.0596(19) Uani 1 1 d . . . . .
H53 H 0.261980 0.772282 0.592115 0.072 Uiso 1 1 calc R U . . .
C54 C 0.2912(3) 0.8130(4) 0.6963(3) 0.068(2) Uani 1 1 d . . . . .
H54 H 0.275708 0.863223 0.687394 0.081 Uiso 1 1 calc R U . . .
C32 C 0.0761(3) 0.1736(4) 0.6800(4) 0.074(2) Uani 1 1 d . . . . .
H32A H 0.078454 0.192462 0.628825 0.111 Uiso 1 1 calc R U . . .
H32B H 0.034283 0.156697 0.684872 0.111 Uiso 1 1 calc R U . . .
H32C H 0.104362 0.130517 0.690197 0.111 Uiso 1 1 calc R U . . .
C15 C 0.2248(5) 0.5290(9) 1.0711(6) 0.0619(13) Uani 0.578(9) 1 d . . P A 1
H15A H 0.190371 0.527942 1.101518 0.093 Uiso 0.578(9) 1 calc R U P A 1
H15B H 0.245913 0.578197 1.077956 0.093 Uiso 0.578(9) 1 calc R U P A 1
H15C H 0.253334 0.487655 1.087226 0.093 Uiso 0.578(9) 1 calc R U P A 1
C17 C 0.1846(5) 0.6046(8) 0.9969(6) 0.0619(13) Uani 0.578(9) 1 d . . P A 1
H17A H 0.168779 0.623362 0.946751 0.093 Uiso 0.578(9) 1 calc R U P A 1
H17B H 0.220971 0.634019 1.016043 0.093 Uiso 0.578(9) 1 calc R U P A 1
H17C H 0.153122 0.610467 1.031120 0.093 Uiso 0.578(9) 1 calc R U P A 1
H H 0.3713(19) 0.470(3) 0.626(2) 0.026(12) Uiso 1 1 d . . . . .
C17A C 0.1524(7) 0.5779(11) 0.9612(9) 0.0619(13) Uani 0.422(9) 1 d . . P A 2
H17D H 0.171550 0.628136 0.957439 0.093 Uiso 0.422(9) 1 calc R U P A 2
H17E H 0.120927 0.581034 0.995706 0.093 Uiso 0.422(9) 1 calc R U P A 2
H17F H 0.133690 0.561885 0.911332 0.093 Uiso 0.422(9) 1 calc R U P A 2
C15A C 0.2279(7) 0.4806(13) 1.0720(9) 0.0619(13) Uani 0.422(9) 1 d . . P A 2
H15D H 0.240483 0.427856 1.063840 0.093 Uiso 0.422(9) 1 calc R U P A 2
H15E H 0.195725 0.480939 1.105720 0.093 Uiso 0.422(9) 1 calc R U P A 2
H15F H 0.263153 0.509991 1.094870 0.093 Uiso 0.422(9) 1 calc R U P A 2
C16A C 0.1657(12) 0.4363(14) 0.9878(14) 0.065(7) Uani 0.422(9) 1 d . . P A 2
H16A H 0.149932 0.425119 0.935447 0.097 Uiso 0.422(9) 1 calc R U P A 2
H16B H 0.131626 0.438845 1.018540 0.097 Uiso 0.422(9) 1 calc R U P A 2
H16C H 0.194144 0.395937 1.007084 0.097 Uiso 0.422(9) 1 calc R U P A 2
C16 C 0.1483(8) 0.4733(9) 0.9664(10) 0.058(4) Uani 0.578(9) 1 d . . P A 1
H16D H 0.119424 0.475217 1.004277 0.087 Uiso 0.578(9) 1 calc R U P A 1
H16E H 0.160725 0.420253 0.959386 0.087 Uiso 0.578(9) 1 calc R U P A 1
H16F H 0.128672 0.493614 0.918585 0.087 Uiso 0.578(9) 1 calc R U P A 1
C31 C 0.0946(3) 0.2074(4) 0.8180(3) 0.0619(13) Uani 1 1 d . . . . .
H31A H 0.123262 0.164444 0.825314 0.093 Uiso 1 1 calc R U . . .
H31B H 0.053447 0.190047 0.825706 0.093 Uiso 1 1 calc R U . . .
H31C H 0.107530 0.247877 0.854206 0.093 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 P1 2.1846(13) . ?
Ni1 P3 2.2095(14) . ?
Ni1 P2 2.1911(16) . ?
Ni1 Al1 2.3222(15) . ?
Ni1 H 1.55(4) . ?
P1 Al1 2.6601(18) . ?
P1 C25 1.833(5) . ?
P1 C9 1.853(4) . ?
P1 C34 1.836(5) . ?
P3 C58 1.841(5) . ?
P3 C70 1.834(5) . ?
P3 C64 1.857(4) . ?
P2 C40 1.839(5) . ?
P2 C46 1.862(5) . ?
P2 C52 1.844(5) . ?
Al1 O2 1.938(3) . ?
Al1 N2 1.868(4) . ?
Al1 N1 1.855(4) . ?
Al1 H 1.59(4) . ?
O2 C18 1.420(5) . ?
O2 C24 1.454(5) . ?
O1 C1 1.360(5) . ?
O1 C7 1.432(5) . ?
N2 C23 1.400(6) . ?
N2 C76 1.405(6) . ?
N1 C8 1.400(5) . ?
N1 C6 1.435(6) . ?
C23 C18 1.410(6) . ?
C23 C22 1.399(6) . ?
C1 C6 1.409(6) . ?
C1 C2 1.390(6) . ?
C18 C19 1.369(6) . ?
C25 C26 1.393(6) . ?
C25 C76 1.422(6) . ?
C8 C9 1.408(6) . ?
C8 C13 1.413(6) . ?
C6 C5 1.383(7) . ?
C9 C10 1.403(6) . ?
C26 H26 0.9500 . ?
C26 C27 1.398(7) . ?
C76 C29 1.399(7) . ?
C58 C59 1.415(6) . ?
C58 C63 1.375(6) . ?
C19 H19 0.9500 . ?
C19 C20 1.401(7) . ?
C2 H2 0.9500 . ?
C2 C3 1.390(7) . ?
C13 H13 0.9500 . ?
C13 C12 1.365(6) . ?
C75 H75 0.9500 . ?
C75 C70 1.398(7) . ?
C75 C74 1.381(6) . ?
C22 H22 0.9500 . ?
C22 C21 1.392(7) . ?
C28 H28 0.9500 . ?
C28 C29 1.377(6) . ?
C28 C27 1.394(7) . ?
C34 C35 1.408(7) . ?
C34 C39 1.382(6) . ?
C70 C71 1.397(7) . ?
C60 H60 0.9500 . ?
C60 C59 1.376(7) . ?
C60 C61 1.382(7) . ?
C59 H59 0.9500 . ?
C21 H21 0.9500 . ?
C21 C20 1.380(7) . ?
C61 H61 0.9500 . ?
C61 C62 1.393(7) . ?
C12 H12 0.9500 . ?
C12 C11 1.385(7) . ?
C40 C41 1.405(6) . ?
C40 C45 1.391(7) . ?
C63 H63 0.9500 . ?
C63 C62 1.389(7) . ?
C29 H29 0.9500 . ?
C35 H35 0.9500 . ?
C35 C36 1.404(7) . ?
C20 H20 0.9500 . ?
C46 C47 1.390(8) . ?
C46 C51 1.396(7) . ?
C52 C57 1.379(6) . ?
C52 C53 1.396(7) . ?
C57 H57 0.9500 . ?
C57 C56 1.389(7) . ?
C3 H3 0.9500 . ?
C3 C4 1.372(7) . ?
C27 C30 1.524(7) . ?
C64 C69 1.375(6) . ?
C64 C65 1.398(6) . ?
C5 H5 0.9500 . ?
C5 C4 1.393(6) . ?
C66 H66 0.9500 . ?
C66 C65 1.406(6) . ?
C66 C67 1.366(7) . ?
C74 H74 0.9500 . ?
C74 C73 1.374(8) . ?
C10 H10 0.9500 . ?
C10 C11 1.384(6) . ?
C69 H69 0.9500 . ?
C69 C68 1.391(6) . ?
C11 C14 1.540(6) . ?
C39 H39 0.9500 . ?
C39 C38 1.385(7) . ?
C47 H47 0.9500 . ?
C47 C48 1.411(7) . ?
C71 H71 0.9500 . ?
C71 C72 1.381(6) . ?
C41 H41 0.9500 . ?
C41 C42 1.395(7) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C56 H56 0.9500 . ?
C56 C55 1.357(7) . ?
C65 H65 0.9500 . ?
C73 H73 0.9500 . ?
C73 C72 1.384(8) . ?
C4 H4 0.9500 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C38 H38 0.9500 . ?
C38 C37 1.389(8) . ?
C37 H37 0.9500 . ?
C37 C36 1.381(7) . ?
C45 H45 0.9500 . ?
C45 C44 1.388(7) . ?
C72 H72 0.9500 . ?
C67 H67 0.9500 . ?
C67 C68 1.375(7) . ?
C62 H62 0.9500 . ?
C55 H55 0.9500 . ?
C55 C54 1.371(8) . ?
C68 H68 0.9500 . ?
C36 H36 0.9500 . ?
C30 C33 1.518(8) . ?
C30 C32 1.551(9) . ?
C30 C31 1.538(7) . ?
C43 H43 0.9500 . ?
C43 C42 1.362(8) . ?
C43 C44 1.400(7) . ?
C51 H51 0.9500 . ?
C51 C50 1.389(8) . ?
C48 H48 0.9500 . ?
C48 C49 1.376(9) . ?
C42 H42 0.9500 . ?
C14 C15 1.462(12) . ?
C14 C17 1.554(14) . ?
C14 C17A 1.553(17) . ?
C14 C15A 1.627(17) . ?
C14 C16A 1.65(2) . ?
C14 C16 1.451(19) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C49 H49 0.9500 . ?
C49 C50 1.373(9) . ?
C44 H44 0.9500 . ?
C50 H50 0.9500 . ?
C53 H53 0.9500 . ?
C53 C54 1.384(8) . ?
C54 H54 0.9500 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C17A H17D 0.9800 . ?
C17A H17E 0.9800 . ?
C17A H17F 0.9800 . ?
C15A H15D 0.9800 . ?
C15A H15E 0.9800 . ?
C15A H15F 0.9800 . ?
C16A H16A 0.9800 . ?
C16A H16B 0.9800 . ?
C16A H16C 0.9800 . ?
C16 H16D 0.9800 . ?
C16 H16E 0.9800 . ?
C16 H16F 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 Ni1 P3 111.27(5) . . ?
P1 Ni1 P2 113.68(6) . . ?
P1 Ni1 Al1 72.28(5) . . ?
P1 Ni1 H 115.1(15) . . ?
P3 Ni1 Al1 120.94(6) . . ?
P3 Ni1 H 105.9(15) . . ?
P2 Ni1 P3 107.84(5) . . ?
P2 Ni1 Al1 124.82(6) . . ?
P2 Ni1 H 102.2(17) . . ?
Al1 Ni1 H 43.0(15) . . ?
Ni1 P1 Al1 56.26(4) . . ?
C25 P1 Ni1 112.57(14) . . ?
C25 P1 Al1 92.77(15) . . ?
C25 P1 C9 98.6(2) . . ?
C25 P1 C34 108.3(2) . . ?
C9 P1 Ni1 127.03(15) . . ?
C9 P1 Al1 81.52(15) . . ?
C34 P1 Ni1 109.58(15) . . ?
C34 P1 Al1 158.50(17) . . ?
C34 P1 C9 98.9(2) . . ?
C58 P3 Ni1 121.18(15) . . ?
C58 P3 C64 95.5(2) . . ?
C70 P3 Ni1 117.41(14) . . ?
C70 P3 C58 100.5(2) . . ?
C70 P3 C64 102.4(2) . . ?
C64 P3 Ni1 115.97(16) . . ?
C40 P2 Ni1 117.50(18) . . ?
C40 P2 C46 101.4(2) . . ?
C40 P2 C52 100.9(2) . . ?
C46 P2 Ni1 117.03(19) . . ?
C52 P2 Ni1 118.66(16) . . ?
C52 P2 C46 98.0(2) . . ?
Ni1 Al1 P1 51.47(4) . . ?
Ni1 Al1 H 41.5(15) . . ?
P1 Al1 H 92.9(15) . . ?
O2 Al1 Ni1 134.38(10) . . ?
O2 Al1 P1 163.70(12) . . ?
O2 Al1 H 95.4(15) . . ?
N2 Al1 Ni1 110.09(13) . . ?
N2 Al1 P1 80.14(13) . . ?
N2 Al1 O2 83.73(16) . . ?
N2 Al1 H 128.7(16) . . ?
N1 Al1 Ni1 114.38(14) . . ?
N1 Al1 P1 88.08(12) . . ?
N1 Al1 O2 99.62(16) . . ?
N1 Al1 N2 109.90(17) . . ?
N1 Al1 H 120.7(16) . . ?
C18 O2 Al1 110.7(3) . . ?
C18 O2 C24 117.5(4) . . ?
C24 O2 Al1 127.0(3) . . ?
C1 O1 C7 117.3(4) . . ?
C23 N2 Al1 111.7(3) . . ?
C23 N2 C76 121.3(4) . . ?
C76 N2 Al1 127.1(3) . . ?
C8 N1 Al1 117.0(3) . . ?
C8 N1 C6 118.2(3) . . ?
C6 N1 Al1 122.4(3) . . ?
N2 C23 C18 115.6(4) . . ?
C22 C23 N2 128.8(4) . . ?
C22 C23 C18 115.4(4) . . ?
O1 C1 C6 115.9(4) . . ?
O1 C1 C2 123.8(4) . . ?
C2 C1 C6 120.2(4) . . ?
C23 C18 O2 111.7(4) . . ?
C19 C18 O2 123.1(4) . . ?
C19 C18 C23 125.2(4) . . ?
C26 C25 P1 124.5(4) . . ?
C26 C25 C76 119.3(5) . . ?
C76 C25 P1 116.2(3) . . ?
N1 C8 C9 120.3(4) . . ?
N1 C8 C13 123.2(4) . . ?
C9 C8 C13 116.5(4) . . ?
C1 C6 N1 120.3(4) . . ?
C5 C6 N1 120.8(4) . . ?
C5 C6 C1 118.8(4) . . ?
C8 C9 P1 124.4(3) . . ?
C10 C9 P1 116.5(3) . . ?
C10 C9 C8 119.0(4) . . ?
C25 C26 H26 118.4 . . ?
C25 C26 C27 123.2(5) . . ?
C27 C26 H26 118.4 . . ?
N2 C76 C25 120.2(4) . . ?
C29 C76 N2 122.9(4) . . ?
C29 C76 C25 116.8(4) . . ?
C59 C58 P3 120.8(4) . . ?
C63 C58 P3 121.1(4) . . ?
C63 C58 C59 118.1(5) . . ?
C18 C19 H19 121.0 . . ?
C18 C19 C20 118.0(5) . . ?
C20 C19 H19 121.0 . . ?
C1 C2 H2 120.2 . . ?
C1 C2 C3 119.7(5) . . ?
C3 C2 H2 120.2 . . ?
C8 C13 H13 118.9 . . ?
C12 C13 C8 122.2(5) . . ?
C12 C13 H13 118.9 . . ?
C70 C75 H75 119.5 . . ?
C74 C75 H75 119.5 . . ?
C74 C75 C70 120.9(5) . . ?
C23 C22 H22 119.9 . . ?
C21 C22 C23 120.1(5) . . ?
C21 C22 H22 119.9 . . ?
C29 C28 H28 119.0 . . ?
C29 C28 C27 122.1(5) . . ?
C27 C28 H28 119.0 . . ?
C35 C34 P1 118.8(4) . . ?
C39 C34 P1 123.1(4) . . ?
C39 C34 C35 117.9(5) . . ?
C75 C70 P3 121.1(4) . . ?
C71 C70 P3 120.6(4) . . ?
C71 C70 C75 118.0(5) . . ?
C59 C60 H60 120.1 . . ?
C59 C60 C61 119.9(5) . . ?
C61 C60 H60 120.1 . . ?
C58 C59 H59 119.4 . . ?
C60 C59 C58 121.1(5) . . ?
C60 C59 H59 119.4 . . ?
C22 C21 H21 118.6 . . ?
C20 C21 C22 122.7(5) . . ?
C20 C21 H21 118.6 . . ?
C60 C61 H61 120.1 . . ?
C60 C61 C62 119.7(5) . . ?
C62 C61 H61 120.1 . . ?
C13 C12 H12 119.2 . . ?
C13 C12 C11 121.6(4) . . ?
C11 C12 H12 119.2 . . ?
C41 C40 P2 121.8(4) . . ?
C45 C40 P2 119.2(4) . . ?
C45 C40 C41 118.7(5) . . ?
C58 C63 H63 119.5 . . ?
C58 C63 C62 121.1(5) . . ?
C62 C63 H63 119.5 . . ?
C76 C29 H29 119.1 . . ?
C28 C29 C76 121.9(5) . . ?
C28 C29 H29 119.1 . . ?
C34 C35 H35 119.7 . . ?
C36 C35 C34 120.6(5) . . ?
C36 C35 H35 119.7 . . ?
C19 C20 H20 120.7 . . ?
C21 C20 C19 118.5(5) . . ?
C21 C20 H20 120.7 . . ?
C47 C46 P2 119.1(4) . . ?
C47 C46 C51 118.7(5) . . ?
C51 C46 P2 122.2(5) . . ?
C57 C52 P2 117.0(4) . . ?
C57 C52 C53 117.5(5) . . ?
C53 C52 P2 125.4(4) . . ?
C52 C57 H57 119.6 . . ?
C52 C57 C56 120.7(5) . . ?
C56 C57 H57 119.6 . . ?
C2 C3 H3 119.8 . . ?
C4 C3 C2 120.4(5) . . ?
C4 C3 H3 119.8 . . ?
C26 C27 C30 122.7(5) . . ?
C28 C27 C26 116.0(5) . . ?
C28 C27 C30 121.3(5) . . ?
C69 C64 P3 115.3(3) . . ?
C69 C64 C65 118.8(4) . . ?
C65 C64 P3 125.7(4) . . ?
C6 C5 H5 119.6 . . ?
C6 C5 C4 120.7(5) . . ?
C4 C5 H5 119.6 . . ?
C65 C66 H66 119.7 . . ?
C67 C66 H66 119.7 . . ?
C67 C66 C65 120.6(5) . . ?
C75 C74 H74 120.0 . . ?
C73 C74 C75 120.0(5) . . ?
C73 C74 H74 120.0 . . ?
C9 C10 H10 118.5 . . ?
C11 C10 C9 123.0(4) . . ?
C11 C10 H10 118.5 . . ?
C64 C69 H69 119.7 . . ?
C64 C69 C68 120.6(5) . . ?
C68 C69 H69 119.7 . . ?
C12 C11 C14 122.2(4) . . ?
C10 C11 C12 116.8(4) . . ?
C10 C11 C14 120.9(4) . . ?
C34 C39 H39 119.2 . . ?
C34 C39 C38 121.6(5) . . ?
C38 C39 H39 119.2 . . ?
C46 C47 H47 119.8 . . ?
C46 C47 C48 120.4(6) . . ?
C48 C47 H47 119.8 . . ?
C70 C71 H71 119.6 . . ?
C72 C71 C70 120.8(5) . . ?
C72 C71 H71 119.6 . . ?
C40 C41 H41 120.1 . . ?
C42 C41 C40 119.7(5) . . ?
C42 C41 H41 120.1 . . ?
O2 C24 H24A 109.5 . . ?
O2 C24 H24B 109.5 . . ?
O2 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C57 C56 H56 119.5 . . ?
C55 C56 C57 121.0(5) . . ?
C55 C56 H56 119.5 . . ?
C64 C65 C66 119.8(5) . . ?
C64 C65 H65 120.1 . . ?
C66 C65 H65 120.1 . . ?
C74 C73 H73 119.9 . . ?
C74 C73 C72 120.3(5) . . ?
C72 C73 H73 119.9 . . ?
C3 C4 C5 120.1(5) . . ?
C3 C4 H4 119.9 . . ?
C5 C4 H4 119.9 . . ?
O1 C7 H7A 109.5 . . ?
O1 C7 H7B 109.5 . . ?
O1 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C39 C38 H38 119.9 . . ?
C39 C38 C37 120.3(5) . . ?
C37 C38 H38 119.9 . . ?
C38 C37 H37 120.2 . . ?
C36 C37 C38 119.7(5) . . ?
C36 C37 H37 120.2 . . ?
C40 C45 H45 119.5 . . ?
C44 C45 C40 121.0(5) . . ?
C44 C45 H45 119.5 . . ?
C71 C72 C73 119.9(5) . . ?
C71 C72 H72 120.1 . . ?
C73 C72 H72 120.1 . . ?
C66 C67 H67 120.3 . . ?
C66 C67 C68 119.4(4) . . ?
C68 C67 H67 120.3 . . ?
C61 C62 H62 120.0 . . ?
C63 C62 C61 120.1(5) . . ?
C63 C62 H62 120.0 . . ?
C56 C55 H55 120.2 . . ?
C56 C55 C54 119.5(5) . . ?
C54 C55 H55 120.2 . . ?
C69 C68 H68 119.6 . . ?
C67 C68 C69 120.8(5) . . ?
C67 C68 H68 119.6 . . ?
C35 C36 H36 120.0 . . ?
C37 C36 C35 119.9(5) . . ?
C37 C36 H36 120.0 . . ?
C27 C30 C32 110.0(5) . . ?
C27 C30 C31 107.1(4) . . ?
C33 C30 C27 113.1(5) . . ?
C33 C30 C32 107.9(5) . . ?
C33 C30 C31 109.3(5) . . ?
C31 C30 C32 109.5(5) . . ?
C42 C43 H43 119.9 . . ?
C42 C43 C44 120.2(5) . . ?
C44 C43 H43 119.9 . . ?
C46 C51 H51 119.9 . . ?
C50 C51 C46 120.2(6) . . ?
C50 C51 H51 119.9 . . ?
C47 C48 H48 120.1 . . ?
C49 C48 C47 119.9(6) . . ?
C49 C48 H48 120.1 . . ?
C41 C42 H42 119.6 . . ?
C43 C42 C41 120.9(5) . . ?
C43 C42 H42 119.6 . . ?
C11 C14 C17 105.3(6) . . ?
C11 C14 C17A 109.1(6) . . ?
C11 C14 C15A 109.0(7) . . ?
C11 C14 C16A 109.0(9) . . ?
C15 C14 C11 114.2(6) . . ?
C15 C14 C17 83.4(9) . . ?
C17A C14 C15A 138.2(10) . . ?
C17A C14 C16A 104.7(12) . . ?
C15A C14 C16A 78.2(12) . . ?
C16 C14 C11 114.0(8) . . ?
C16 C14 C15 123.1(9) . . ?
C16 C14 C17 110.8(8) . . ?
C30 C33 H33A 109.5 . . ?
C30 C33 H33B 109.5 . . ?
C30 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C48 C49 H49 120.1 . . ?
C50 C49 C48 119.8(6) . . ?
C50 C49 H49 120.1 . . ?
C45 C44 C43 119.4(5) . . ?
C45 C44 H44 120.3 . . ?
C43 C44 H44 120.3 . . ?
C51 C50 H50 119.5 . . ?
C49 C50 C51 121.1(6) . . ?
C49 C50 H50 119.5 . . ?
C52 C53 H53 119.5 . . ?
C54 C53 C52 121.1(5) . . ?
C54 C53 H53 119.5 . . ?
C55 C54 C53 120.1(6) . . ?
C55 C54 H54 119.9 . . ?
C53 C54 H54 119.9 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C14 C17A H17D 109.5 . . ?
C14 C17A H17E 109.5 . . ?
C14 C17A H17F 109.5 . . ?
H17D C17A H17E 109.5 . . ?
H17D C17A H17F 109.5 . . ?
H17E C17A H17F 109.5 . . ?
C14 C15A H15D 109.5 . . ?
C14 C15A H15E 109.5 . . ?
C14 C15A H15F 109.5 . . ?
H15D C15A H15E 109.5 . . ?
H15D C15A H15F 109.5 . . ?
H15E C15A H15F 109.5 . . ?
C14 C16A H16A 109.5 . . ?
C14 C16A H16B 109.5 . . ?
C14 C16A H16C 109.5 . . ?
H16A C16A H16B 109.5 . . ?
H16A C16A H16C 109.5 . . ?
H16B C16A H16C 109.5 . . ?
C14 C16 H16D 109.5 . . ?
C14 C16 H16E 109.5 . . ?
C14 C16 H16F 109.5 . . ?
H16D C16 H16E 109.5 . . ?
H16D C16 H16F 109.5 . . ?
H16E C16 H16F 109.5 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ni1 P1 C25 C26 -121.0(3) . . . . ?
Ni1 P1 C25 C76 58.0(3) . . . . ?
Ni1 P1 C9 C8 -11.9(5) . . . . ?
Ni1 P1 C9 C10 165.6(3) . . . . ?
Ni1 P1 C34 C35 -97.4(3) . . . . ?
Ni1 P1 C34 C39 76.2(4) . . . . ?
Ni1 P3 C58 C59 179.0(3) . . . . ?
Ni1 P3 C58 C63 -4.1(5) . . . . ?
Ni1 P3 C70 C75 -100.3(4) . . . . ?
Ni1 P3 C70 C71 73.3(4) . . . . ?
Ni1 P3 C64 C69 52.3(4) . . . . ?
Ni1 P3 C64 C65 -133.1(4) . . . . ?
Ni1 P2 C40 C41 -96.3(4) . . . . ?
Ni1 P2 C40 C45 78.1(5) . . . . ?
Ni1 P2 C46 C47 -10.4(4) . . . . ?
Ni1 P2 C46 C51 171.9(4) . . . . ?
Ni1 P2 C52 C57 28.7(5) . . . . ?
Ni1 P2 C52 C53 -154.1(5) . . . . ?
Ni1 Al1 N2 C23 157.3(2) . . . . ?
Ni1 Al1 N2 C76 -23.2(4) . . . . ?
Ni1 Al1 N1 C8 70.3(3) . . . . ?
Ni1 Al1 N1 C6 -127.6(3) . . . . ?
P1 Al1 N2 C23 -160.1(3) . . . . ?
P1 Al1 N2 C76 19.4(3) . . . . ?
P1 Al1 N1 C8 24.7(3) . . . . ?
P1 Al1 N1 C6 -173.2(3) . . . . ?
P1 C25 C26 C27 175.2(3) . . . . ?
P1 C25 C76 N2 8.4(5) . . . . ?
P1 C25 C76 C29 -169.6(3) . . . . ?
P1 C9 C10 C11 -170.3(4) . . . . ?
P1 C34 C35 C36 175.9(4) . . . . ?
P1 C34 C39 C38 -176.8(4) . . . . ?
P3 C58 C59 C60 178.0(4) . . . . ?
P3 C58 C63 C62 -177.1(4) . . . . ?
P3 C70 C71 C72 -177.6(3) . . . . ?
P3 C64 C69 C68 175.6(4) . . . . ?
P3 C64 C65 C66 -176.9(4) . . . . ?
P2 C40 C41 C42 176.7(4) . . . . ?
P2 C40 C45 C44 -176.4(4) . . . . ?
P2 C46 C47 C48 -177.5(4) . . . . ?
P2 C46 C51 C50 176.8(4) . . . . ?
P2 C52 C57 C56 176.0(4) . . . . ?
P2 C52 C53 C54 -175.7(6) . . . . ?
Al1 P1 C25 C26 -175.3(3) . . . . ?
Al1 P1 C25 C76 3.6(3) . . . . ?
Al1 P1 C9 C8 23.4(4) . . . . ?
Al1 P1 C9 C10 -159.1(4) . . . . ?
Al1 P1 C34 C35 -52.3(6) . . . . ?
Al1 P1 C34 C39 121.3(5) . . . . ?
Al1 O2 C18 C23 18.0(4) . . . . ?
Al1 O2 C18 C19 -159.6(4) . . . . ?
Al1 N2 C23 C18 -18.0(5) . . . . ?
Al1 N2 C23 C22 156.4(4) . . . . ?
Al1 N2 C76 C25 -23.4(6) . . . . ?
Al1 N2 C76 C29 154.5(3) . . . . ?
Al1 N1 C8 C9 -15.8(6) . . . . ?
Al1 N1 C8 C13 164.6(4) . . . . ?
Al1 N1 C6 C1 -92.2(4) . . . . ?
Al1 N1 C6 C5 82.7(5) . . . . ?
O2 Al1 N2 C23 22.2(3) . . . . ?
O2 Al1 N2 C76 -158.3(4) . . . . ?
O2 Al1 N1 C8 -140.9(3) . . . . ?
O2 Al1 N1 C6 21.3(4) . . . . ?
O2 C18 C19 C20 176.0(4) . . . . ?
O1 C1 C6 N1 -4.9(6) . . . . ?
O1 C1 C6 C5 -179.9(4) . . . . ?
O1 C1 C2 C3 179.1(4) . . . . ?
N2 Al1 N1 C8 -54.1(4) . . . . ?
N2 Al1 N1 C6 108.0(4) . . . . ?
N2 C23 C18 O2 -0.5(5) . . . . ?
N2 C23 C18 C19 177.0(4) . . . . ?
N2 C23 C22 C21 -175.1(4) . . . . ?
N2 C76 C29 C28 174.2(4) . . . . ?
N1 Al1 N2 C23 -75.8(3) . . . . ?
N1 Al1 N2 C76 103.7(4) . . . . ?
N1 C8 C9 P1 -12.8(6) . . . . ?
N1 C8 C9 C10 169.8(4) . . . . ?
N1 C8 C13 C12 -174.2(4) . . . . ?
N1 C6 C5 C4 -173.7(4) . . . . ?
C23 N2 C76 C25 156.1(4) . . . . ?
C23 N2 C76 C29 -26.0(6) . . . . ?
C23 C18 C19 C20 -1.2(7) . . . . ?
C23 C22 C21 C20 -0.9(8) . . . . ?
C1 C6 C5 C4 1.3(7) . . . . ?
C1 C2 C3 C4 0.0(7) . . . . ?
C18 C23 C22 C21 -0.7(7) . . . . ?
C18 C19 C20 C21 -0.5(7) . . . . ?
C25 P1 C9 C8 115.0(4) . . . . ?
C25 P1 C9 C10 -67.6(4) . . . . ?
C25 P1 C34 C35 139.4(4) . . . . ?
C25 P1 C34 C39 -46.9(4) . . . . ?
C25 C26 C27 C28 -3.8(7) . . . . ?
C25 C26 C27 C30 174.9(4) . . . . ?
C25 C76 C29 C28 -7.9(6) . . . . ?
C8 N1 C6 C1 69.7(6) . . . . ?
C8 N1 C6 C5 -115.3(5) . . . . ?
C8 C9 C10 C11 7.3(7) . . . . ?
C8 C13 C12 C11 2.2(8) . . . . ?
C6 N1 C8 C9 -178.7(4) . . . . ?
C6 N1 C8 C13 1.7(7) . . . . ?
C6 C1 C2 C3 1.8(7) . . . . ?
C6 C5 C4 C3 0.4(7) . . . . ?
C9 P1 C25 C26 102.8(4) . . . . ?
C9 P1 C25 C76 -78.3(3) . . . . ?
C9 P1 C34 C35 37.3(4) . . . . ?
C9 P1 C34 C39 -149.1(4) . . . . ?
C9 C8 C13 C12 6.2(7) . . . . ?
C9 C10 C11 C12 1.1(8) . . . . ?
C9 C10 C11 C14 176.7(5) . . . . ?
C26 C25 C76 N2 -172.6(4) . . . . ?
C26 C25 C76 C29 9.4(6) . . . . ?
C26 C27 C30 C33 12.9(7) . . . . ?
C26 C27 C30 C32 133.6(5) . . . . ?
C26 C27 C30 C31 -107.5(6) . . . . ?
C76 N2 C23 C18 162.5(4) . . . . ?
C76 N2 C23 C22 -23.1(7) . . . . ?
C76 C25 C26 C27 -3.7(6) . . . . ?
C58 P3 C70 C75 33.3(4) . . . . ?
C58 P3 C70 C71 -153.0(4) . . . . ?
C58 P3 C64 C69 -76.5(4) . . . . ?
C58 P3 C64 C65 98.1(5) . . . . ?
C58 C63 C62 C61 -0.6(8) . . . . ?
C2 C1 C6 N1 172.6(4) . . . . ?
C2 C1 C6 C5 -2.4(7) . . . . ?
C2 C3 C4 C5 -1.1(7) . . . . ?
C13 C8 C9 P1 166.8(4) . . . . ?
C13 C8 C9 C10 -10.6(7) . . . . ?
C13 C12 C11 C10 -5.9(8) . . . . ?
C13 C12 C11 C14 178.6(5) . . . . ?
C75 C70 C71 C72 -3.7(6) . . . . ?
C75 C74 C73 C72 -0.7(7) . . . . ?
C22 C23 C18 O2 -175.7(4) . . . . ?
C22 C23 C18 C19 1.8(7) . . . . ?
C22 C21 C20 C19 1.5(8) . . . . ?
C28 C27 C30 C33 -168.5(5) . . . . ?
C28 C27 C30 C32 -47.8(7) . . . . ?
C28 C27 C30 C31 71.1(7) . . . . ?
C34 P1 C25 C26 0.4(4) . . . . ?
C34 P1 C25 C76 179.3(3) . . . . ?
C34 P1 C9 C8 -134.8(4) . . . . ?
C34 P1 C9 C10 42.6(4) . . . . ?
C34 C35 C36 C37 0.1(8) . . . . ?
C34 C39 C38 C37 2.2(8) . . . . ?
C70 P3 C58 C59 47.7(4) . . . . ?
C70 P3 C58 C63 -135.4(4) . . . . ?
C70 P3 C64 C69 -178.6(4) . . . . ?
C70 P3 C64 C65 -4.0(5) . . . . ?
C70 C75 C74 C73 -0.8(7) . . . . ?
C70 C71 C72 C73 2.3(7) . . . . ?
C60 C61 C62 C63 0.4(8) . . . . ?
C59 C58 C63 C62 -0.1(7) . . . . ?
C59 C60 C61 C62 0.5(8) . . . . ?
C61 C60 C59 C58 -1.2(8) . . . . ?
C12 C11 C14 C15 -18.6(10) . . . . ?
C12 C11 C14 C17 70.9(7) . . . . ?
C12 C11 C14 C17A 110.5(9) . . . . ?
C12 C11 C14 C15A -51.9(10) . . . . ?
C12 C11 C14 C16A -135.6(11) . . . . ?
C12 C11 C14 C16 -167.5(9) . . . . ?
C40 P2 C46 C47 -139.5(4) . . . . ?
C40 P2 C46 C51 42.7(5) . . . . ?
C40 P2 C52 C57 158.6(4) . . . . ?
C40 P2 C52 C53 -24.2(6) . . . . ?
C40 C41 C42 C43 -0.9(9) . . . . ?
C40 C45 C44 C43 0.0(9) . . . . ?
C63 C58 C59 C60 1.0(7) . . . . ?
C29 C28 C27 C26 5.5(7) . . . . ?
C29 C28 C27 C30 -173.2(4) . . . . ?
C35 C34 C39 C38 -3.1(7) . . . . ?
C46 P2 C40 C41 32.6(5) . . . . ?
C46 P2 C40 C45 -153.0(4) . . . . ?
C46 P2 C52 C57 -98.1(4) . . . . ?
C46 P2 C52 C53 79.1(6) . . . . ?
C46 C47 C48 C49 1.4(7) . . . . ?
C46 C51 C50 C49 -0.1(8) . . . . ?
C52 P2 C40 C41 133.1(4) . . . . ?
C52 P2 C40 C45 -52.5(5) . . . . ?
C52 P2 C46 C47 117.6(4) . . . . ?
C52 P2 C46 C51 -60.1(4) . . . . ?
C52 C57 C56 C55 -0.1(8) . . . . ?
C52 C53 C54 C55 -0.1(11) . . . . ?
C57 C52 C53 C54 1.4(10) . . . . ?
C57 C56 C55 C54 1.5(9) . . . . ?
C27 C28 C29 C76 0.3(7) . . . . ?
C64 P3 C58 C59 -56.1(4) . . . . ?
C64 P3 C58 C63 120.8(4) . . . . ?
C64 P3 C70 C75 131.4(4) . . . . ?
C64 P3 C70 C71 -54.9(4) . . . . ?
C64 C69 C68 C67 1.3(8) . . . . ?
C66 C67 C68 C69 -1.4(8) . . . . ?
C74 C75 C70 P3 176.8(3) . . . . ?
C74 C75 C70 C71 3.0(6) . . . . ?
C74 C73 C72 C71 0.0(7) . . . . ?
C10 C11 C14 C15 166.1(8) . . . . ?
C10 C11 C14 C17 -104.4(7) . . . . ?
C10 C11 C14 C17A -64.8(10) . . . . ?
C10 C11 C14 C15A 132.8(9) . . . . ?
C10 C11 C14 C16A 49.1(11) . . . . ?
C10 C11 C14 C16 17.3(10) . . . . ?
C69 C64 C65 C66 -2.4(8) . . . . ?
C39 C34 C35 C36 1.9(7) . . . . ?
C39 C38 C37 C36 0.0(8) . . . . ?
C47 C46 C51 C50 -1.0(8) . . . . ?
C47 C48 C49 C50 -2.4(8) . . . . ?
C41 C40 C45 C44 -1.8(8) . . . . ?
C24 O2 C18 C23 175.3(4) . . . . ?
C24 O2 C18 C19 -2.3(6) . . . . ?
C56 C55 C54 C53 -1.4(11) . . . . ?
C65 C64 C69 C68 0.6(8) . . . . ?
C65 C66 C67 C68 -0.4(8) . . . . ?
C7 O1 C1 C6 176.0(4) . . . . ?
C7 O1 C1 C2 -1.4(6) . . . . ?
C38 C37 C36 C35 -1.1(8) . . . . ?
C45 C40 C41 C42 2.2(8) . . . . ?
C67 C66 C65 C64 2.3(8) . . . . ?
C51 C46 C47 C48 0.3(7) . . . . ?
C48 C49 C50 C51 1.8(9) . . . . ?
C42 C43 C44 C45 1.4(9) . . . . ?
C44 C43 C42 C41 -1.0(9) . . . . ?
C53 C52 C57 C56 -1.3(8) . . . . ?

_platon_squeeze_details          ?
_platon_squeeze_special_details  ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 0.500 514 64 ' '
2 0.000 0.500 1.000 514 64 ' '
3 0.189 0.179 0.564 13 0 ' '
4 0.189 0.321 0.064 13 0 ' '
5 0.256 0.687 0.894 10 0 ' '
6 0.256 0.813 0.394 10 0 ' '
7 0.744 0.187 0.606 10 0 ' '
8 0.744 0.313 0.106 10 0 ' '
9 0.811 0.679 0.936 13 0 ' '
10 0.811 0.821 0.436 13 0 ' '

_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_aggdelete
_database_code_depnum_ccdc_archive 'CCDC 2362006'
loop_
_audit_author_name
_audit_author_address
'Kaitlyn M. Birkhoff'
;Rice University
United States of America
;
_audit_update_record             
;
2024-06-11 deposited with the CCDC.	2024-08-20 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT220_aggdelete           
;
PROBLEM: NonSolvent Resd 1 C Ueq(max)/Ueq(min) Range 3.2 Ratio
RESPONSE: This error is the result of disorder on 
the pendant phenoxy groups.
;
_vrf_PLAT242_aggdelete           
;
PROBLEM: Low \^a\/E?MainMol\^a\/E? Ueq as Compared to Neighbors of P5 Check
RESPONSE: This error is due to data acquisition.
;
_vrf_PLAT243_aggdelete           
;
PROBLEM: High \^a\/E?Solvent\^a\/E? Ueq as Compared to Neighbors of C101 Check
RESPONSE: This error is the result of the disorder on 
solvent diethyl ether that lies on an inversion center.
;
_vrf_PLAT250_aggdelete           
;
PROBLEM: Large U3/U1 Ratio for <U(i,j)> Tensor(Resd 3) 2.6 Note
RESPONSE: The bridging hydrogen atoms were located from residue 
electron density and lie on an inversion center. 
;
# end Validation Reply Form

_audit_creation_date             2024-06-10
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.02.24 svn.rf166f9f3 for OlexSys, GUI svn.r6725)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C46 H62 Al N2 Ni O2 P3), C4 H6 O'
_chemical_formula_sum            'C96 H130 Al2 N4 Ni2 O5 P6'
_chemical_formula_weight         1777.23
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.2130 0.2455 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni -3.0029 0.5091 '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                   13.39500(10)
_cell_length_b                   15.9482(2)
_cell_length_c                   23.2712(3)
_cell_angle_alpha                103.6970(10)
_cell_angle_beta                 97.8500(10)
_cell_angle_gamma                90.4850(10)
_cell_volume                     4780.39(10)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    39743
_cell_measurement_temperature    101(1)
_cell_measurement_theta_max      74.4730
_cell_measurement_theta_min      1.9790
_shelx_estimated_absorpt_T_max   0.877
_shelx_estimated_absorpt_T_min   0.668
_exptl_absorpt_coefficient_mu    2.015
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.97208
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.49 (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellowish orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.235
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1892
_exptl_crystal_preparation       ?
_exptl_crystal_recrystallization_method 'Slow evaporation for diethyl ether'
_exptl_crystal_size_max          0.218
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.067
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0323
_diffrn_reflns_av_unetI/netI     0.0315
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            68604
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        66.600
_diffrn_reflns_theta_max         66.600
_diffrn_reflns_theta_min         1.974
_diffrn_ambient_temperature      101.15
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 150'
_diffrn_measured_fraction_theta_full 0.996
_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    -81.00 -36.00   0.50    0.67    --  -54.75 -15.00 120.00   90
  2  ω    -54.00 -24.00   0.50    0.67    --  -54.75 -15.00  60.00   60
  3  ω    -95.00 -58.00   0.50    0.67    --  -54.75 -15.00  60.00   74
  4  ω    -89.00 -60.00   0.50    0.67    --  -54.75   0.00  30.00   58
  5  ω    -58.00 -32.00   0.50    0.67    --  -54.75   0.00  30.00   52
  6  ω    -98.00 -31.00   0.50    0.67    --  -54.75 -15.00-180.00  134
  7  ω     30.00  82.00   0.50    0.67    --   63.40   0.00  90.00  104
  8  ω     41.00  94.00   0.50    0.67    --   63.40  15.00 120.00  106
  9  ω     49.00  75.00   0.50    0.67    --   75.19  15.00  60.00   52
 10  ω     84.00 119.00   0.50    0.67    --   75.19  15.00  60.00   70
 11  ω     58.00 107.00   0.50    0.67    --   63.40  15.00   0.00   98
 12  ω     62.00 119.00   0.50    0.67    --   75.19  15.00   0.00  114
 13  ω     50.00 121.00   0.50    0.67    --   75.77  15.00-150.00  142
 14  ω     70.00 111.00   0.50    0.67    --   75.19   0.00 -90.00   82
 15  ω     49.00 113.00   0.50    0.67    --   75.19   0.00 150.00  128
 16  ω     49.00  79.00   0.50    0.67    --   75.19 -95.00  30.00   60
 17  ω     40.00  70.00   0.50    0.67    --   79.16-131.00 102.06   60
 18  ω     84.00 110.00   0.50    0.67    --   79.16-131.00 102.06   52
 19  ω     62.00  97.00   0.50    0.67    --   63.40-135.00  10.00   70
 20  ω     37.00  71.00   0.50    0.67    --   79.16-129.00 -43.91   68
 21  ω     37.00 103.00   0.50    0.67    --   79.16-128.00  40.59  132
 22  ω     84.00 109.00   0.50    0.67    --   79.16-129.00 -43.91   50
 23  ω     41.00  87.00   0.50    0.67    --   63.40-125.00  30.00   92
 24  ω     41.00 110.00   0.50    0.67    --   79.16-130.00-111.11  138
 25  ω     50.00 109.00   0.50    0.67    --   75.19-135.00-169.00  118
 26  ω     37.00  65.00   0.50    0.67    --   63.40-125.00-180.00   56
 27  ω     44.00  89.00   0.50    0.67    --   63.40-125.00-150.00   90
 28  ω     47.00  87.00   0.50    0.67    --   63.40-125.00 -30.00   80
 29  ω     79.00  98.00   0.50    0.67    --   79.16-122.00 -80.33   38
 30  ω     48.00 102.00   0.50    0.67    --   75.19-125.00 120.00  108
 31  ω     57.00  89.00   0.50    0.67    --   63.40-125.00 150.00   64
 32  ω     80.00 102.00   0.50    0.67    --   79.16-123.00 165.15   44
 33  ω     36.00  71.00   0.50    0.67    --   75.19-125.00 150.00   70
 34  ω     26.00  72.00   0.50    0.67    --   63.40 -95.00  30.00   92
 35  ω     27.00  70.00   0.50    0.67    --   63.40 -95.00  90.00   86
 36  ω     42.00  95.50   0.50    0.67    --   79.16-120.00 -14.62  107
 37  ω     38.00  64.00   0.50    0.67    --   79.16-122.00 -80.33   52
 38  ω     37.00  62.00   0.50    0.67    --   75.19 -95.00-180.00   50
 39  ω     31.00  69.00   0.50    0.67    --   63.40 -95.00-120.00   76
 40  ω     55.00  83.00   0.50    0.67    --   75.19 -95.00-120.00   56
 41  ω     53.00  83.00   0.50    0.67    --   75.77 -95.00 -60.00   60
 42  ω     57.00  84.00   0.50    0.67    --   75.77 -95.00  60.00   54
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix-Arc 150'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                14404
_reflns_number_total             16801
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.705
_refine_diff_density_min         -0.689
_refine_diff_density_rms         0.052
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1139
_refine_ls_number_reflns         16801
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0456
_refine_ls_R_factor_gt           0.0378
_refine_ls_restrained_S_all      1.044
_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)+(0.0466P)²+3.2606P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0957
_refine_ls_wR_factor_ref         0.1003
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All O(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C103) = Uanis(C102)
Uanis(O6) = Uanis(O7)
Uanis(C103) = Uanis(C101)
3. Others
 Sof(C99)=Sof(C94)=Sof(C96)=Sof(H96)=Sof(C97)=Sof(H97)=Sof(C98)=Sof(H98)=
 Sof(C100)=Sof(H10A)=Sof(H10B)=Sof(H10C)=Sof(O4)=Sof(C95)=Sof(H95)=1-FVAR(1)
 Sof(O5)=Sof(C62)=Sof(H62)=Sof(C59)=Sof(H59)=Sof(C60)=Sof(H60)=Sof(C57)=
 Sof(C58)=Sof(C61)=Sof(H61)=Sof(C63)=Sof(H63A)=Sof(H63B)=Sof(H63C)=FVAR(1)
 Sof(O6)=1-FVAR(2)
 Sof(O7)=FVAR(2)
4.a Aromatic/amide H refined with riding coordinates:
 C62(H62), C77(H77), C29(H29), C74(H74), C30(H30), C49(H49), C19(H19),
 C27(H27), C22(H22), C5(H5), C20(H20), C16(H16), C76(H76), C2(H2), C36(H36),
 C67(H67), C51(H51), C40(H40), C66(H66), C21(H21), C83(H83), C69(H69), C39(H39),
  C3(H3), C68(H68), C87(H87), C52(H52), C13(H13), C84(H84), C85(H85), C86(H86),
 C38(H38), C15(H15), C37(H37), C14(H14), C59(H59), C60(H60), C61(H61), C96(H96),
  C97(H97), C98(H98), C95(H95)
4.b Idealised Me refined as rotating group:
 C24(H24A,H24B,H24C), C34(H34A,H34B,H34C), C33(H33A,H33B,H33C), C79(H79A,H79B,
 H79C), C41(H41A,H41B,H41C), C71(H71A,H71B,H71C), C88(H88A,H88B,H88C), C32(H32A,
 H32B,H32C), C54(H54A,H54B,H54C), C80(H80A,H80B,H80C), C90(H90A,H90B,H90C),
 C42(H42A,H42B,H42C), C44(H44A,H44B,H44C), C45(H45A,H45B,H45C), C89(H89A,H89B,
 H89C), C46(H46A,H46B,H46C), C17(H17A,H17B,H17C), C43(H43A,H43B,H43C), C9(H9A,
 H9B,H9C), C56(H56A,H56B,H56C), C55(H55A,H55B,H55C), C10(H10D,H10E,H10F),
 C81(H81A,H81B,H81C), C93(H93A,H93B,H93C), C8(H8A,H8B,H8C), C91(H91A,H91B,H91C),
  C92(H92A,H92B,H92C), C63(H63A,H63B,H63C), C100(H10A,H10B,H10C), C104(H10G,
 H10H,H10I), C101(H10J,H10K,H10L)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_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 0.12281(2) 0.70508(2) 0.17356(2) 0.01993(8) Uani 1 1 d . . . . .
Ni2 Ni 0.68040(2) 0.12857(2) 0.40225(2) 0.02331(9) Uani 1 1 d . . . . .
P1 P 0.23416(4) 0.61317(3) 0.14763(2) 0.01956(11) Uani 1 1 d . . . . .
P4 P 0.79376(4) 0.13657(3) 0.34699(2) 0.02024(11) Uani 1 1 d . . . . .
P2 P 0.19011(4) 0.83017(4) 0.22227(2) 0.02373(12) Uani 1 1 d . . . . .
P3 P 0.01593(4) 0.71060(3) 0.09566(2) 0.02197(11) Uani 1 1 d . . . . .
P6 P 0.73880(4) 0.14666(4) 0.49564(2) 0.02495(12) Uani 1 1 d . . . . .
Al1 Al 0.12330(4) 0.61202(4) 0.23334(3) 0.01920(12) Uani 1 1 d . . . . .
Al2 Al 0.65778(4) 0.25277(4) 0.37315(3) 0.02245(13) Uani 1 1 d . . . . .
P5 P 0.59516(4) 0.00790(4) 0.36418(3) 0.03443(14) Uani 1 1 d . . . . .
O2 O 0.07797(10) 0.61663(9) 0.31019(6) 0.0213(3) Uani 1 1 d . . . . .
O3 O 0.59200(10) 0.35735(10) 0.40503(7) 0.0250(3) Uani 1 1 d . . . . .
O1 O 0.12332(11) 0.39466(10) 0.26847(7) 0.0314(4) Uani 1 1 d . . . . .
N2 N 0.25233(12) 0.61274(11) 0.27895(7) 0.0210(4) Uani 1 1 d . . . . .
N1 N 0.08142(12) 0.49982(11) 0.19241(7) 0.0206(3) Uani 1 1 d . . . . .
N3 N 0.77485(12) 0.32816(11) 0.39463(8) 0.0218(4) Uani 1 1 d . . . . .
O5 O 0.4324(9) 0.1703(9) 0.2526(8) 0.039(3) Uani 0.547(5) 1 d . . P A 1
N4 N 0.61765(13) 0.23609(15) 0.29161(9) 0.0363(5) Uani 1 1 d . . . . .
C72 C 0.87478(14) 0.30247(13) 0.40595(9) 0.0210(4) Uani 1 1 d . . . . .
C11 C 0.00207(15) 0.45529(13) 0.20982(9) 0.0225(4) Uani 1 1 d . . . . .
C62 C 0.5546(13) 0.3791(15) 0.2671(8) 0.026(2) Uani 0.547(5) 1 d . . P A 1
H62 H 0.621079 0.404341 0.276240 0.031 Uiso 0.547(5) 1 calc R U P A 1
C77 C 0.95274(15) 0.35708(14) 0.44236(9) 0.0232(4) Uani 1 1 d . . . . .
H77 H 0.938937 0.415071 0.460069 0.028 Uiso 1 1 calc R U . . .
C29 C 0.52401(15) 0.67718(13) 0.28419(9) 0.0232(4) Uani 1 1 d . . . . .
H29 H 0.581530 0.696180 0.313383 0.028 Uiso 1 1 calc R U . . .
C18 C 0.24751(15) 0.58738(13) 0.33203(9) 0.0208(4) Uani 1 1 d . . . . .
C48 C 0.77070(14) 0.15810(13) 0.27219(9) 0.0220(4) Uani 1 1 d . . . . .
C26 C 0.35130(14) 0.63003(13) 0.20072(9) 0.0210(4) Uani 1 1 d . . . . .
C1 C 0.14018(14) 0.45257(13) 0.15224(9) 0.0213(4) Uani 1 1 d . . . . .
C6 C 0.21866(14) 0.49468(13) 0.13276(9) 0.0212(4) Uani 1 1 d . . . . .
C28 C 0.53393(14) 0.66322(13) 0.22402(9) 0.0213(4) Uani 1 1 d . . . . .
C25 C 0.34479(14) 0.63441(13) 0.26208(9) 0.0204(4) Uani 1 1 d . . . . .
C74 C 0.99721(14) 0.19042(14) 0.39213(9) 0.0225(4) Uani 1 1 d . . . . .
H74 H 1.012308 0.133099 0.373632 0.027 Uiso 1 1 calc R U . . .
C12 C 0.02336(16) 0.40319(14) 0.25077(9) 0.0258(4) Uani 1 1 d . . . . .
C65 C 0.75105(15) 0.41413(14) 0.39958(9) 0.0230(4) Uani 1 1 d . . . . .
C23 C 0.15163(15) 0.58900(13) 0.35038(9) 0.0212(4) Uani 1 1 d . . . . .
C70 C 0.64973(15) 0.43225(14) 0.40616(9) 0.0240(4) Uani 1 1 d . . . . .
C30 C 0.43161(15) 0.66397(13) 0.30281(9) 0.0220(4) Uani 1 1 d . . . . .
H30 H 0.427669 0.675414 0.344380 0.026 Uiso 1 1 calc R U . . .
C49 C 0.84458(15) 0.13658(13) 0.23460(9) 0.0225(4) Uani 1 1 d . . . . .
H49 H 0.905499 0.114459 0.249925 0.027 Uiso 1 1 calc R U . . .
C19 C 0.32353(15) 0.55601(14) 0.36803(9) 0.0242(4) Uani 1 1 d . . . . .
H19 H 0.389102 0.549569 0.356764 0.029 Uiso 1 1 calc R U . . .
C27 C 0.44505(14) 0.64189(13) 0.18355(9) 0.0218(4) Uani 1 1 d . . . . .
H27 H 0.448781 0.635136 0.142243 0.026 Uiso 1 1 calc R U . . .
C22 C 0.13069(15) 0.56677(14) 0.40107(9) 0.0241(4) Uani 1 1 d . . . . .
H22 H 0.064210 0.569456 0.411124 0.029 Uiso 1 1 calc R U . . .
C5 C 0.28753(15) 0.44391(14) 0.10055(9) 0.0244(4) Uani 1 1 d . . . . .
H5 H 0.342898 0.472502 0.090604 0.029 Uiso 1 1 calc R U . . .
C50 C 0.83387(16) 0.14572(13) 0.17620(10) 0.0247(4) Uani 1 1 d . . . . .
C20 C 0.30436(16) 0.53414(14) 0.42006(9) 0.0264(5) Uani 1 1 d . . . . .
H20 H 0.357852 0.514630 0.444199 0.032 Uiso 1 1 calc R U . . .
C24 C -0.02506(14) 0.62131(14) 0.32307(10) 0.0248(4) Uani 1 1 d . . . . .
H24A H -0.067287 0.643112 0.292418 0.037 Uiso 1 1 calc R U . . .
H24B H -0.026863 0.660374 0.362336 0.037 Uiso 1 1 calc R U . . .
H24C H -0.050623 0.563587 0.323161 0.037 Uiso 1 1 calc R U . . .
C4 C 0.27907(16) 0.35475(14) 0.08258(9) 0.0258(5) Uani 1 1 d . . . . .
C82 C 0.85308(14) 0.03127(13) 0.33563(9) 0.0224(4) Uani 1 1 d . . . . .
C47 C 0.68263(15) 0.19803(15) 0.25194(10) 0.0270(5) Uani 1 1 d . . . . .
C16 C -0.09766(16) 0.46789(14) 0.19038(10) 0.0284(5) Uani 1 1 d . . . . .
H16 H -0.113123 0.503383 0.163103 0.034 Uiso 1 1 calc R U . . .
C76 C 1.04968(15) 0.32881(14) 0.45327(10) 0.0246(4) Uani 1 1 d . . . . .
H76 H 1.099989 0.367477 0.479104 0.029 Uiso 1 1 calc R U . . .
C2 C 0.12810(16) 0.36268(14) 0.13063(9) 0.0249(4) Uani 1 1 d . . . . .
H2 H 0.072294 0.333348 0.139515 0.030 Uiso 1 1 calc R U . . .
C36 C 0.22940(16) 0.57296(15) 0.02255(10) 0.0283(5) Uani 1 1 d . . . . .
H36 H 0.194035 0.521025 0.022443 0.034 Uiso 1 1 calc R U . . .
C67 C 0.77276(17) 0.56505(15) 0.39922(10) 0.0304(5) Uani 1 1 d . . . . .
H67 H 0.815421 0.611251 0.396220 0.037 Uiso 1 1 calc R U . . .
C35 C 0.26827(14) 0.62892(14) 0.07667(9) 0.0223(4) Uani 1 1 d . . . . .
C75 C 1.07510(14) 0.24513(14) 0.42730(9) 0.0235(4) Uani 1 1 d . . . . .
C51 C 0.74166(17) 0.17562(14) 0.15508(10) 0.0291(5) Uani 1 1 d . . . . .
H51 H 0.728610 0.178330 0.114410 0.035 Uiso 1 1 calc R U . . .
C73 C 0.89793(14) 0.21554(13) 0.38264(9) 0.0207(4) Uani 1 1 d . . . . .
C40 C 0.31990(15) 0.70478(14) 0.07499(10) 0.0259(5) Uani 1 1 d . . . . .
H40 H 0.345844 0.744586 0.111392 0.031 Uiso 1 1 calc R U . . .
C66 C 0.81137(16) 0.48363(14) 0.39501(10) 0.0259(5) Uani 1 1 d . . . . .
H66 H 0.879614 0.475020 0.388951 0.031 Uiso 1 1 calc R U . . .
C21 C 0.20968(16) 0.54005(14) 0.43755(9) 0.0270(5) Uani 1 1 d . . . . .
H21 H 0.198421 0.526195 0.473727 0.032 Uiso 1 1 calc R U . . .
C83 C 0.83985(15) -0.03063(14) 0.28144(10) 0.0256(4) Uani 1 1 d . . . . .
H83 H 0.805788 -0.016412 0.246654 0.031 Uiso 1 1 calc R U . . .
C69 C 0.61070(16) 0.51260(15) 0.41091(10) 0.0280(5) Uani 1 1 d . . . . .
H69 H 0.542212 0.521496 0.416291 0.034 Uiso 1 1 calc R U . . .
C39 C 0.33385(16) 0.72286(16) 0.02105(10) 0.0306(5) Uani 1 1 d . . . . .
H39 H 0.370725 0.773887 0.020794 0.037 Uiso 1 1 calc R U . . .
C31 C 0.63405(15) 0.67301(14) 0.20056(10) 0.0252(4) Uani 1 1 d . . . . .
C3 C 0.19497(16) 0.31540(14) 0.09677(9) 0.0270(5) Uani 1 1 d . . . . .
H3 H 0.183513 0.254652 0.082791 0.032 Uiso 1 1 calc R U . . .
C68 C 0.67362(17) 0.58058(15) 0.40768(11) 0.0323(5) Uani 1 1 d . . . . .
H68 H 0.648927 0.636978 0.411237 0.039 Uiso 1 1 calc R U . . .
C7 C 0.36025(17) 0.30410(16) 0.04962(10) 0.0314(5) Uani 1 1 d . . . . .
C87 C 0.90258(15) 0.00720(14) 0.38610(10) 0.0267(5) Uani 1 1 d . . . . .
H87 H 0.910409 0.047607 0.423815 0.032 Uiso 1 1 calc R U . . .
C52 C 0.66879(16) 0.20139(15) 0.19158(10) 0.0310(5) Uani 1 1 d . . . . .
H52 H 0.607522 0.221996 0.175375 0.037 Uiso 1 1 calc R U . . .
C53 C 0.91736(17) 0.11946(15) 0.13689(10) 0.0294(5) Uani 1 1 d . . . . .
C34 C 0.72467(15) 0.67918(16) 0.24958(11) 0.0321(5) Uani 1 1 d . . . . .
H34A H 0.723462 0.628340 0.266308 0.048 Uiso 1 1 calc R U . . .
H34B H 0.721215 0.731495 0.281257 0.048 Uiso 1 1 calc R U . . .
H34C H 0.787257 0.681662 0.232491 0.048 Uiso 1 1 calc R U . . .
C78 C 1.18065(15) 0.21171(15) 0.44152(10) 0.0273(5) Uani 1 1 d . . . . .
C13 C -0.05470(18) 0.36509(14) 0.27065(10) 0.0320(5) Uani 1 1 d . . . . .
H13 H -0.039920 0.329896 0.298186 0.038 Uiso 1 1 calc R U . . .
C84 C 0.87605(17) -0.11321(15) 0.27771(11) 0.0332(5) Uani 1 1 d . . . . .
H84 H 0.865681 -0.154943 0.240567 0.040 Uiso 1 1 calc R U . . .
C85 C 0.92679(17) -0.13469(15) 0.32756(12) 0.0362(6) Uani 1 1 d . . . . .
H85 H 0.952482 -0.190648 0.324673 0.043 Uiso 1 1 calc R U . . .
C86 C 0.94010(16) -0.07405(15) 0.38198(11) 0.0330(5) Uani 1 1 d . . . . .
H86 H 0.975071 -0.088478 0.416455 0.040 Uiso 1 1 calc R U . . .
C38 C 0.29395(17) 0.66642(16) -0.03249(10) 0.0341(5) Uani 1 1 d . . . . .
H38 H 0.302591 0.678903 -0.069490 0.041 Uiso 1 1 calc R U . . .
C15 C -0.17621(17) 0.42913(16) 0.21027(11) 0.0357(5) Uani 1 1 d . . . . .
H15 H -0.244428 0.437759 0.196229 0.043 Uiso 1 1 calc R U . . .
C33 C 0.64676(16) 0.59533(16) 0.14907(11) 0.0334(5) Uani 1 1 d . . . . .
H33A H 0.643906 0.542017 0.162905 0.050 Uiso 1 1 calc R U . . .
H33B H 0.712034 0.601323 0.135566 0.050 Uiso 1 1 calc R U . . .
H33C H 0.592437 0.593054 0.115872 0.050 Uiso 1 1 calc R U . . .
C79 C 1.18937(17) 0.19376(16) 0.50388(11) 0.0336(5) Uani 1 1 d . . . . .
H79A H 1.256861 0.173838 0.514517 0.050 Uiso 1 1 calc R U . . .
H79B H 1.138626 0.149110 0.503830 0.050 Uiso 1 1 calc R U . . .
H79C H 1.178210 0.246875 0.533148 0.050 Uiso 1 1 calc R U . . .
C41 C 0.12154(17) 0.92695(15) 0.21514(12) 0.0349(5) Uani 1 1 d . . . . .
H41A H 0.115839 0.932398 0.173762 0.052 Uiso 1 1 calc R U . . .
H41B H 0.158144 0.978047 0.241816 0.052 Uiso 1 1 calc R U . . .
H41C H 0.053950 0.922162 0.226037 0.052 Uiso 1 1 calc R U . . .
C71 C 0.48575(15) 0.36426(17) 0.41032(12) 0.0357(6) Uani 1 1 d . . . . .
H71A H 0.451717 0.387958 0.377997 0.054 Uiso 1 1 calc R U . . .
H71B H 0.477764 0.402593 0.448947 0.054 Uiso 1 1 calc R U . . .
H71C H 0.455877 0.306898 0.407592 0.054 Uiso 1 1 calc R U . . .
C88 C 0.75804(19) 0.05106(15) 0.52630(11) 0.0360(5) Uani 1 1 d . . . . .
H88A H 0.693786 0.018259 0.520581 0.054 Uiso 1 1 calc R U . . .
H88B H 0.783610 0.069319 0.569059 0.054 Uiso 1 1 calc R U . . .
H88C H 0.807008 0.014584 0.505609 0.054 Uiso 1 1 calc R U . . .
C32 C 0.63267(16) 0.75566(16) 0.17747(11) 0.0330(5) Uani 1 1 d . . . . .
H32A H 0.574736 0.752172 0.146204 0.049 Uiso 1 1 calc R U . . .
H32B H 0.695115 0.761743 0.160970 0.049 Uiso 1 1 calc R U . . .
H32C H 0.627268 0.805806 0.210489 0.049 Uiso 1 1 calc R U . . .
C54 C 1.02257(17) 0.14290(17) 0.17349(11) 0.0368(6) Uani 1 1 d . . . . .
H54A H 1.074144 0.127737 0.147127 0.055 Uiso 1 1 calc R U . . .
H54B H 1.032323 0.110845 0.204790 0.055 Uiso 1 1 calc R U . . .
H54C H 1.028317 0.205050 0.191880 0.055 Uiso 1 1 calc R U . . .
C37 C 0.24169(18) 0.59213(17) -0.03145(10) 0.0349(5) Uani 1 1 d . . . . .
H37 H 0.213750 0.553580 -0.067983 0.042 Uiso 1 1 calc R U . . .
C80 C 1.26416(16) 0.27876(17) 0.44157(12) 0.0377(6) Uani 1 1 d . . . . .
H80A H 1.252540 0.333851 0.468660 0.057 Uiso 1 1 calc R U . . .
H80B H 1.263116 0.286873 0.401054 0.057 Uiso 1 1 calc R U . . .
H80C H 1.329941 0.258192 0.455047 0.057 Uiso 1 1 calc R U . . .
C90 C 0.85890(18) 0.20589(16) 0.52801(10) 0.0343(5) Uani 1 1 d . . . . .
H90A H 0.913584 0.175905 0.508742 0.051 Uiso 1 1 calc R U . . .
H90B H 0.871413 0.208995 0.570968 0.051 Uiso 1 1 calc R U . . .
H90C H 0.855969 0.264455 0.521653 0.051 Uiso 1 1 calc R U . . .
C42 C 0.31650(17) 0.86672(16) 0.21424(12) 0.0377(6) Uani 1 1 d . . . . .
H42A H 0.365085 0.823463 0.221458 0.057 Uiso 1 1 calc R U . . .
H42B H 0.335520 0.921771 0.243263 0.057 Uiso 1 1 calc R U . . .
H42C H 0.316430 0.874459 0.173691 0.057 Uiso 1 1 calc R U . . .
C14 C -0.15392(19) 0.37835(15) 0.25037(11) 0.0371(6) Uani 1 1 d . . . . .
H14 H -0.207037 0.352296 0.264172 0.045 Uiso 1 1 calc R U . . .
C44 C 0.05234(18) 0.76284(18) 0.03941(11) 0.0371(6) Uani 1 1 d . . . . .
H44A H 0.068992 0.824184 0.057589 0.056 Uiso 1 1 calc R U . . .
H44B H -0.003741 0.757115 0.006754 0.056 Uiso 1 1 calc R U . . .
H44C H 0.111338 0.735267 0.023688 0.056 Uiso 1 1 calc R U . . .
C45 C -0.09898(17) 0.76787(17) 0.11203(11) 0.0364(6) Uani 1 1 d . . . . .
H45A H -0.135026 0.739016 0.136376 0.055 Uiso 1 1 calc R U . . .
H45B H -0.142469 0.767522 0.074507 0.055 Uiso 1 1 calc R U . . .
H45C H -0.080821 0.827665 0.133938 0.055 Uiso 1 1 calc R U . . .
C89 C 0.6568(2) 0.20673(17) 0.54618(11) 0.0410(6) Uani 1 1 d . . . . .
H89A H 0.650543 0.265352 0.540186 0.061 Uiso 1 1 calc R U . . .
H89B H 0.686009 0.209670 0.587624 0.061 Uiso 1 1 calc R U . . .
H89C H 0.590011 0.177375 0.537820 0.061 Uiso 1 1 calc R U . . .
C46 C -0.04073(18) 0.60877(16) 0.04806(11) 0.0370(5) Uani 1 1 d . . . . .
H46A H 0.012128 0.573205 0.030822 0.056 Uiso 1 1 calc R U . . .
H46B H -0.089566 0.620613 0.015854 0.056 Uiso 1 1 calc R U . . .
H46C H -0.075127 0.577871 0.071953 0.056 Uiso 1 1 calc R U . . .
C17 C 0.1486(2) 0.35083(17) 0.31512(11) 0.0398(6) Uani 1 1 d . . . . .
H17A H 0.124322 0.290302 0.301028 0.060 Uiso 1 1 calc R U . . .
H17B H 0.116695 0.378571 0.349886 0.060 Uiso 1 1 calc R U . . .
H17C H 0.221931 0.353574 0.326415 0.060 Uiso 1 1 calc R U . . .
C43 C 0.20715(19) 0.84731(17) 0.30370(11) 0.0391(6) Uani 1 1 d . . . . .
H43A H 0.142008 0.839004 0.316742 0.059 Uiso 1 1 calc R U . . .
H43B H 0.234217 0.906241 0.322250 0.059 Uiso 1 1 calc R U . . .
H43C H 0.254334 0.805870 0.315686 0.059 Uiso 1 1 calc R U . . .
C9 C 0.46061(18) 0.3180(2) 0.09102(12) 0.0506(8) Uani 1 1 d . . . . .
H9A H 0.481221 0.379489 0.101709 0.076 Uiso 1 1 calc R U . . .
H9B H 0.512017 0.284511 0.070622 0.076 Uiso 1 1 calc R U . . .
H9C H 0.453102 0.298995 0.127333 0.076 Uiso 1 1 calc R U . . .
C56 C 0.9096(2) 0.1663(2) 0.08628(12) 0.0470(7) Uani 1 1 d . . . . .
H56A H 0.908371 0.228733 0.103002 0.070 Uiso 1 1 calc R U . . .
H56B H 0.847452 0.146605 0.058554 0.070 Uiso 1 1 calc R U . . .
H56C H 0.967885 0.153704 0.064877 0.070 Uiso 1 1 calc R U . . .
C55 C 0.9077(2) 0.02175(17) 0.11073(13) 0.0471(7) Uani 1 1 d . . . . .
H55A H 0.961526 0.004087 0.086382 0.071 Uiso 1 1 calc R U . . .
H55B H 0.841981 0.006605 0.085765 0.071 Uiso 1 1 calc R U . . .
H55C H 0.913293 -0.008009 0.143290 0.071 Uiso 1 1 calc R U . . .
C10 C 0.3708(2) 0.33435(19) -0.00661(11) 0.0420(6) Uani 1 1 d . . . . .
H10D H 0.305717 0.326212 -0.032666 0.063 Uiso 1 1 calc R U . . .
H10E H 0.421305 0.300640 -0.027718 0.063 Uiso 1 1 calc R U . . .
H10F H 0.392075 0.395674 0.004326 0.063 Uiso 1 1 calc R U . . .
C81 C 1.19863(17) 0.12794(17) 0.39637(12) 0.0414(6) Uani 1 1 d . . . . .
H81A H 1.267604 0.110277 0.405941 0.062 Uiso 1 1 calc R U . . .
H81B H 1.189173 0.137687 0.355986 0.062 Uiso 1 1 calc R U . . .
H81C H 1.150599 0.082371 0.398360 0.062 Uiso 1 1 calc R U . . .
C93 C 0.46862(19) 0.0030(2) 0.38518(14) 0.0550(8) Uani 1 1 d . . . . .
H93A H 0.473966 0.009860 0.428480 0.083 Uiso 1 1 calc R U . . .
H93B H 0.435031 -0.052977 0.364581 0.083 Uiso 1 1 calc R U . . .
H93C H 0.429227 0.049432 0.373703 0.083 Uiso 1 1 calc R U . . .
C8 C 0.3344(2) 0.20660(18) 0.03179(14) 0.0495(7) Uani 1 1 d . . . . .
H8A H 0.329905 0.185703 0.067746 0.074 Uiso 1 1 calc R U . . .
H8B H 0.387141 0.176520 0.010675 0.074 Uiso 1 1 calc R U . . .
H8C H 0.269500 0.195341 0.005546 0.074 Uiso 1 1 calc R U . . .
C59 C 0.3621(6) 0.3047(5) 0.2375(4) 0.0291(18) Uani 0.547(5) 1 d . . P A 1
H59 H 0.295563 0.279584 0.227315 0.035 Uiso 0.547(5) 1 calc R U P A 1
C91 C 0.6441(2) -0.09332(18) 0.37636(17) 0.0610(9) Uani 1 1 d . . . . .
H91A H 0.712087 -0.099593 0.365222 0.092 Uiso 1 1 calc R U . . .
H91B H 0.599839 -0.141513 0.351812 0.092 Uiso 1 1 calc R U . . .
H91C H 0.646772 -0.093468 0.418636 0.092 Uiso 1 1 calc R U . . .
C92 C 0.5645(2) -0.0205(2) 0.28238(13) 0.0671(11) Uani 1 1 d . . . . .
H92A H 0.525531 0.025193 0.269490 0.101 Uiso 1 1 calc R U . . .
H92B H 0.524648 -0.075164 0.269470 0.101 Uiso 1 1 calc R U . . .
H92C H 0.627037 -0.026603 0.264537 0.101 Uiso 1 1 calc R U . . .
C60 C 0.3793(4) 0.3907(4) 0.23749(19) 0.0277(11) Uani 0.547(5) 1 d . . P A 1
H60 H 0.324202 0.423944 0.227199 0.033 Uiso 0.547(5) 1 calc R U P A 1
C57 C 0.5395(4) 0.2921(4) 0.26899(19) 0.0221(10) Uani 0.547(5) 1 d . . P A 1
C58 C 0.4428(3) 0.2552(3) 0.25250(18) 0.0256(11) Uani 0.547(5) 1 d . . P A 1
C61 C 0.4752(3) 0.4284(3) 0.25220(17) 0.0265(11) Uani 0.547(5) 1 d . . P A 1
H61 H 0.486524 0.487302 0.252139 0.032 Uiso 0.547(5) 1 calc R U P A 1
C63 C 0.3329(4) 0.1299(4) 0.2347(3) 0.066(2) Uani 0.547(5) 1 d . . P A 1
H63A H 0.308535 0.132719 0.193546 0.098 Uiso 0.547(5) 1 calc R U P A 1
H63B H 0.287162 0.160118 0.261343 0.098 Uiso 0.547(5) 1 calc R U P A 1
H63C H 0.335351 0.069352 0.236951 0.098 Uiso 0.547(5) 1 calc R U P A 1
C99 C 0.4923(5) 0.3217(4) 0.2566(2) 0.0324(16) Uani 0.453(5) 1 d . . P A 2
C94 C 0.5135(4) 0.2410(5) 0.2689(2) 0.0268(13) Uani 0.453(5) 1 d . . P A 2
C96 C 0.3350(5) 0.1997(7) 0.2421(3) 0.066(3) Uani 0.453(5) 1 d . . P A 2
H96 H 0.280998 0.158480 0.237244 0.079 Uiso 0.453(5) 1 calc R U P A 2
C97 C 0.3167(6) 0.2769(8) 0.2293(4) 0.059(3) Uani 0.453(5) 1 d . . P A 2
H97 H 0.249766 0.288736 0.214794 0.070 Uiso 0.453(5) 1 calc R U P A 2
C98 C 0.3912(9) 0.3380(9) 0.2366(4) 0.046(3) Uani 0.453(5) 1 d . . P A 2
H98 H 0.375595 0.392232 0.228268 0.055 Uiso 0.453(5) 1 calc R U P A 2
C100 C 0.5571(6) 0.4594(4) 0.2538(3) 0.053(2) Uani 0.453(5) 1 d . . P A 2
H10A H 0.532803 0.453383 0.211302 0.079 Uiso 0.453(5) 1 calc R U P A 2
H10B H 0.620385 0.494376 0.264911 0.079 Uiso 0.453(5) 1 calc R U P A 2
H10C H 0.506564 0.487601 0.277699 0.079 Uiso 0.453(5) 1 calc R U P A 2
O4 O 0.5741(11) 0.3758(11) 0.2647(7) 0.037(3) Uani 0.453(5) 1 d . . P A 2
C95 C 0.4329(14) 0.1803(18) 0.2624(15) 0.042(5) Uani 0.453(5) 1 d . . P A 2
H95 H 0.445428 0.126206 0.271793 0.051 Uiso 0.453(5) 1 calc R U P A 2
O7 O 0.4495(3) -0.0636(2) 0.05846(15) 0.0699(10) Uani 0.705(4) 1 d . . P B 1
C104 C 0.5932(4) -0.0371(3) 0.12219(18) 0.1006(16) Uani 1 1 d . . . . .
H10G H 0.576028 -0.085883 0.138452 0.151 Uiso 1 1 calc R U . . .
H10H H 0.634882 0.006157 0.153351 0.151 Uiso 1 1 calc R U . . .
H10I H 0.630648 -0.057627 0.088553 0.151 Uiso 1 1 calc R U . . .
C103 C 0.5029(5) 0.0006(3) 0.1021(2) 0.1179(11) Uani 1 1 d . . . . .
C101 C 0.2644(4) -0.0195(3) 0.0645(2) 0.1179(11) Uani 1 1 d . . . . .
H10J H 0.240778 -0.075628 0.068934 0.177 Uiso 1 1 calc R U . . .
H10K H 0.209530 0.006496 0.043210 0.177 Uiso 1 1 calc R U . . .
H10L H 0.285865 0.018631 0.104087 0.177 Uiso 1 1 calc R U . . .
C102 C 0.3504(5) -0.0315(3) 0.0302(2) 0.1179(11) Uani 1 1 d . . . . .
O6 O 0.3918(7) -0.0290(5) 0.0856(4) 0.0699(10) Uani 0.295(4) 1 d . . P B 2
H200 H 0.042(3) 0.686(2) 0.2177(16) 0.084 Uiso 1 1 d . U . . .
H201 H 0.5890(19) 0.1935(18) 0.4059(12) 0.046(8) Uiso 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 P1 2.1451(6) . ?
Ni1 P2 2.1673(6) . ?
Ni1 P3 2.1708(6) . ?
Ni1 Al1 2.2613(7) . ?
Ni1 H200 1.66(3) . ?
Ni2 P4 2.1410(6) . ?
Ni2 P6 2.1570(7) . ?
Ni2 Al2 2.2502(7) . ?
Ni2 P5 2.1613(7) . ?
Ni2 H201 1.61(3) . ?
P1 Al1 2.6477(7) . ?
P1 C26 1.835(2) . ?
P1 C6 1.843(2) . ?
P1 C35 1.844(2) . ?
P4 Al2 2.6360(8) . ?
P4 C48 1.839(2) . ?
P4 C82 1.842(2) . ?
P4 C73 1.839(2) . ?
P2 C41 1.832(2) . ?
P2 C42 1.834(2) . ?
P2 C43 1.831(2) . ?
P3 C44 1.825(2) . ?
P3 C45 1.835(2) . ?
P3 C46 1.827(2) . ?
P6 C88 1.836(2) . ?
P6 C90 1.831(2) . ?
P6 C89 1.829(2) . ?
Al1 O2 1.9514(15) . ?
Al1 N2 1.8991(17) . ?
Al1 N1 1.8584(18) . ?
Al1 H200 1.67(3) . ?
Al2 O3 1.9302(15) . ?
Al2 N3 1.9037(18) . ?
Al2 N4 1.855(2) . ?
Al2 H201 1.69(3) . ?
P5 C93 1.833(2) . ?
P5 C91 1.817(3) . ?
P5 C92 1.836(3) . ?
O2 C23 1.412(2) . ?
O2 C24 1.450(2) . ?
O3 C70 1.410(3) . ?
O3 C71 1.448(2) . ?
O1 C12 1.364(3) . ?
O1 C17 1.430(3) . ?
N2 C18 1.397(3) . ?
N2 C25 1.413(2) . ?
N1 C11 1.428(2) . ?
N1 C1 1.392(3) . ?
N3 C72 1.412(2) . ?
N3 C65 1.392(3) . ?
O5 C58 1.362(13) . ?
O5 C63 1.439(13) . ?
N4 C47 1.393(3) . ?
N4 C57 1.504(6) . ?
N4 C94 1.433(6) . ?
C72 C77 1.400(3) . ?
C72 C73 1.418(3) . ?
C11 C12 1.409(3) . ?
C11 C16 1.383(3) . ?
C62 H62 0.9500 . ?
C62 C57 1.41(2) . ?
C62 C61 1.38(2) . ?
C77 H77 0.9500 . ?
C77 C76 1.389(3) . ?
C29 H29 0.9500 . ?
C29 C28 1.390(3) . ?
C29 C30 1.396(3) . ?
C18 C23 1.406(3) . ?
C18 C19 1.401(3) . ?
C48 C49 1.401(3) . ?
C48 C47 1.422(3) . ?
C26 C25 1.428(3) . ?
C26 C27 1.393(3) . ?
C1 C6 1.423(3) . ?
C1 C2 1.402(3) . ?
C6 C5 1.408(3) . ?
C28 C27 1.398(3) . ?
C28 C31 1.535(3) . ?
C25 C30 1.397(3) . ?
C74 H74 0.9500 . ?
C74 C75 1.390(3) . ?
C74 C73 1.396(3) . ?
C12 C13 1.390(3) . ?
C65 C70 1.411(3) . ?
C65 C66 1.399(3) . ?
C23 C22 1.372(3) . ?
C70 C69 1.374(3) . ?
C30 H30 0.9500 . ?
C49 H49 0.9500 . ?
C49 C50 1.389(3) . ?
C19 H19 0.9500 . ?
C19 C20 1.392(3) . ?
C27 H27 0.9500 . ?
C22 H22 0.9500 . ?
C22 C21 1.398(3) . ?
C5 H5 0.9500 . ?
C5 C4 1.383(3) . ?
C50 C51 1.396(3) . ?
C50 C53 1.539(3) . ?
C20 H20 0.9500 . ?
C20 C21 1.381(3) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C4 C3 1.400(3) . ?
C4 C7 1.540(3) . ?
C82 C83 1.394(3) . ?
C82 C87 1.404(3) . ?
C47 C52 1.405(3) . ?
C16 H16 0.9500 . ?
C16 C15 1.400(3) . ?
C76 H76 0.9500 . ?
C76 C75 1.394(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.384(3) . ?
C36 H36 0.9500 . ?
C36 C35 1.391(3) . ?
C36 C37 1.392(3) . ?
C67 H67 0.9500 . ?
C67 C66 1.389(3) . ?
C67 C68 1.385(3) . ?
C35 C40 1.400(3) . ?
C75 C78 1.537(3) . ?
C51 H51 0.9500 . ?
C51 C52 1.382(3) . ?
C40 H40 0.9500 . ?
C40 C39 1.389(3) . ?
C66 H66 0.9500 . ?
C21 H21 0.9500 . ?
C83 H83 0.9500 . ?
C83 C84 1.395(3) . ?
C69 H69 0.9500 . ?
C69 C68 1.390(3) . ?
C39 H39 0.9500 . ?
C39 C38 1.388(3) . ?
C31 C34 1.533(3) . ?
C31 C33 1.535(3) . ?
C31 C32 1.536(3) . ?
C3 H3 0.9500 . ?
C68 H68 0.9500 . ?
C7 C9 1.525(3) . ?
C7 C10 1.521(3) . ?
C7 C8 1.535(4) . ?
C87 H87 0.9500 . ?
C87 C86 1.381(3) . ?
C52 H52 0.9500 . ?
C53 C54 1.537(3) . ?
C53 C56 1.530(3) . ?
C53 C55 1.530(3) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C78 C79 1.534(3) . ?
C78 C80 1.540(3) . ?
C78 C81 1.535(3) . ?
C13 H13 0.9500 . ?
C13 C14 1.384(4) . ?
C84 H84 0.9500 . ?
C84 C85 1.379(4) . ?
C85 H85 0.9500 . ?
C85 C86 1.388(4) . ?
C86 H86 0.9500 . ?
C38 H38 0.9500 . ?
C38 C37 1.378(3) . ?
C15 H15 0.9500 . ?
C15 C14 1.379(4) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C88 H88A 0.9800 . ?
C88 H88B 0.9800 . ?
C88 H88C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C37 H37 0.9500 . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C90 H90A 0.9800 . ?
C90 H90B 0.9800 . ?
C90 H90C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C14 H14 0.9500 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C89 H89A 0.9800 . ?
C89 H89B 0.9800 . ?
C89 H89C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C10 H10D 0.9800 . ?
C10 H10E 0.9800 . ?
C10 H10F 0.9800 . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?
C93 H93A 0.9800 . ?
C93 H93B 0.9800 . ?
C93 H93C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C59 H59 0.9500 . ?
C59 C60 1.388(8) . ?
C59 C58 1.398(10) . ?
C91 H91A 0.9800 . ?
C91 H91B 0.9800 . ?
C91 H91C 0.9800 . ?
C92 H92A 0.9800 . ?
C92 H92B 0.9800 . ?
C92 H92C 0.9800 . ?
C60 H60 0.9500 . ?
C60 C61 1.377(7) . ?
C57 C58 1.384(7) . ?
C61 H61 0.9500 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C99 C94 1.406(9) . ?
C99 C98 1.417(13) . ?
C99 O4 1.353(15) . ?
C94 C95 1.41(2) . ?
C96 H96 0.9500 . ?
C96 C97 1.351(14) . ?
C96 C95 1.40(2) . ?
C97 H97 0.9500 . ?
C97 C98 1.353(14) . ?
C98 H98 0.9500 . ?
C100 H10A 0.9800 . ?
C100 H10B 0.9800 . ?
C100 H10C 0.9800 . ?
C100 O4 1.430(19) . ?
C95 H95 0.9500 . ?
O7 C103 1.374(6) . ?
O7 C102 1.546(7) . ?
C104 H10G 0.9800 . ?
C104 H10H 0.9800 . ?
C104 H10I 0.9800 . ?
C104 C103 1.426(7) . ?
C103 O6 1.528(10) . ?
C101 H10J 0.9800 . ?
C101 H10K 0.9800 . ?
C101 H10L 0.9800 . ?
C101 C102 1.477(8) . ?
C102 O6 1.322(9) . ?

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
P1 Ni1 P2 112.19(2) . . ?
P1 Ni1 P3 109.51(2) . . ?
P1 Ni1 Al1 73.81(2) . . ?
P1 Ni1 H200 119.8(12) . . ?
P2 Ni1 P3 113.40(2) . . ?
P2 Ni1 Al1 111.52(3) . . ?
P2 Ni1 H200 102.2(12) . . ?
P3 Ni1 Al1 128.75(3) . . ?
P3 Ni1 H200 99.1(12) . . ?
Al1 Ni1 H200 47.6(12) . . ?
P4 Ni2 P6 113.83(2) . . ?
P4 Ni2 Al2 73.73(2) . . ?
P4 Ni2 P5 107.48(3) . . ?
P4 Ni2 H201 120.9(10) . . ?
P6 Ni2 Al2 113.82(3) . . ?
P6 Ni2 P5 113.70(3) . . ?
P6 Ni2 H201 101.0(10) . . ?
Al2 Ni2 H201 48.4(10) . . ?
P5 Ni2 Al2 126.41(3) . . ?
P5 Ni2 H201 99.2(10) . . ?
Ni1 P1 Al1 55.105(19) . . ?
C26 P1 Ni1 113.38(7) . . ?
C26 P1 Al1 91.95(7) . . ?
C26 P1 C6 99.39(9) . . ?
C26 P1 C35 106.35(9) . . ?
C6 P1 Ni1 126.53(7) . . ?
C6 P1 Al1 84.04(6) . . ?
C6 P1 C35 102.47(9) . . ?
C35 P1 Ni1 106.89(7) . . ?
C35 P1 Al1 159.05(7) . . ?
Ni2 P4 Al2 55.03(2) . . ?
C48 P4 Ni2 125.27(7) . . ?
C48 P4 Al2 84.60(6) . . ?
C48 P4 C82 104.74(9) . . ?
C48 P4 C73 100.66(9) . . ?
C82 P4 Ni2 105.35(7) . . ?
C82 P4 Al2 159.02(7) . . ?
C73 P4 Ni2 114.40(7) . . ?
C73 P4 Al2 91.89(7) . . ?
C73 P4 C82 104.45(9) . . ?
C41 P2 Ni1 118.48(8) . . ?
C41 P2 C42 99.17(11) . . ?
C42 P2 Ni1 122.53(8) . . ?
C43 P2 Ni1 114.67(9) . . ?
C43 P2 C41 99.29(12) . . ?
C43 P2 C42 98.48(12) . . ?
C44 P3 Ni1 120.45(8) . . ?
C44 P3 C45 99.87(12) . . ?
C44 P3 C46 100.50(12) . . ?
C45 P3 Ni1 115.00(8) . . ?
C46 P3 Ni1 117.87(8) . . ?
C46 P3 C45 99.61(12) . . ?
C88 P6 Ni2 118.75(8) . . ?
C90 P6 Ni2 121.47(8) . . ?
C90 P6 C88 99.24(12) . . ?
C89 P6 Ni2 113.88(9) . . ?
C89 P6 C88 100.16(12) . . ?
C89 P6 C90 99.61(12) . . ?
Ni1 Al1 P1 51.082(18) . . ?
Ni1 Al1 H200 47.1(12) . . ?
P1 Al1 H200 97.0(12) . . ?
O2 Al1 Ni1 134.36(5) . . ?
O2 Al1 P1 164.13(5) . . ?
O2 Al1 H200 92.7(12) . . ?
N2 Al1 Ni1 110.91(6) . . ?
N2 Al1 P1 81.93(5) . . ?
N2 Al1 O2 82.39(7) . . ?
N2 Al1 H200 136.7(12) . . ?
N1 Al1 Ni1 113.59(6) . . ?
N1 Al1 P1 87.02(5) . . ?
N1 Al1 O2 100.66(7) . . ?
N1 Al1 N2 110.16(8) . . ?
N1 Al1 H200 113.1(12) . . ?
Ni2 Al2 P4 51.234(19) . . ?
Ni2 Al2 H201 45.5(9) . . ?
P4 Al2 H201 95.9(9) . . ?
O3 Al2 Ni2 132.89(5) . . ?
O3 Al2 P4 163.51(5) . . ?
O3 Al2 H201 92.5(9) . . ?
N3 Al2 Ni2 112.93(6) . . ?
N3 Al2 P4 81.65(5) . . ?
N3 Al2 O3 82.59(7) . . ?
N3 Al2 H201 138.0(9) . . ?
N4 Al2 Ni2 113.26(8) . . ?
N4 Al2 P4 87.40(6) . . ?
N4 Al2 O3 102.09(8) . . ?
N4 Al2 N3 107.94(9) . . ?
N4 Al2 H201 113.9(9) . . ?
C93 P5 Ni2 115.45(10) . . ?
C93 P5 C92 100.31(14) . . ?
C91 P5 Ni2 120.89(10) . . ?
C91 P5 C93 101.34(15) . . ?
C91 P5 C92 100.23(18) . . ?
C92 P5 Ni2 115.46(12) . . ?
C23 O2 Al1 112.29(11) . . ?
C23 O2 C24 118.25(15) . . ?
C24 O2 Al1 127.06(12) . . ?
C70 O3 Al2 112.30(11) . . ?
C70 O3 C71 119.17(17) . . ?
C71 O3 Al2 125.95(14) . . ?
C12 O1 C17 117.12(18) . . ?
C18 N2 Al1 112.54(13) . . ?
C18 N2 C25 122.17(16) . . ?
C25 N2 Al1 125.28(13) . . ?
C11 N1 Al1 120.98(13) . . ?
C1 N1 Al1 119.40(13) . . ?
C1 N1 C11 118.42(17) . . ?
C72 N3 Al2 125.36(14) . . ?
C65 N3 Al2 112.01(13) . . ?
C65 N3 C72 122.61(17) . . ?
C58 O5 C63 117.3(9) . . ?
C47 N4 Al2 119.47(14) . . ?
C47 N4 C57 116.3(2) . . ?
C47 N4 C94 118.5(3) . . ?
C57 N4 Al2 119.76(19) . . ?
C94 N4 Al2 120.1(2) . . ?
N3 C72 C73 119.29(18) . . ?
C77 C72 N3 123.58(19) . . ?
C77 C72 C73 117.02(18) . . ?
C12 C11 N1 120.80(18) . . ?
C16 C11 N1 120.43(18) . . ?
C16 C11 C12 118.58(19) . . ?
C57 C62 H62 119.1 . . ?
C61 C62 H62 119.1 . . ?
C61 C62 C57 121.8(13) . . ?
C72 C77 H77 119.1 . . ?
C76 C77 C72 121.8(2) . . ?
C76 C77 H77 119.1 . . ?
C28 C29 H29 119.2 . . ?
C28 C29 C30 121.64(19) . . ?
C30 C29 H29 119.2 . . ?
N2 C18 C23 115.62(17) . . ?
N2 C18 C19 129.19(18) . . ?
C19 C18 C23 115.09(18) . . ?
C49 C48 P4 118.36(15) . . ?
C49 C48 C47 119.02(19) . . ?
C47 C48 P4 122.59(15) . . ?
C25 C26 P1 118.32(14) . . ?
C27 C26 P1 122.30(15) . . ?
C27 C26 C25 119.33(18) . . ?
N1 C1 C6 120.25(18) . . ?
N1 C1 C2 122.81(18) . . ?
C2 C1 C6 116.91(18) . . ?
C1 C6 P1 122.87(15) . . ?
C5 C6 P1 118.33(15) . . ?
C5 C6 C1 118.79(19) . . ?
C29 C28 C27 116.31(18) . . ?
C29 C28 C31 124.20(18) . . ?
C27 C28 C31 119.46(18) . . ?
N2 C25 C26 119.76(17) . . ?
C30 C25 N2 123.55(18) . . ?
C30 C25 C26 116.63(18) . . ?
C75 C74 H74 118.4 . . ?
C75 C74 C73 123.3(2) . . ?
C73 C74 H74 118.4 . . ?
O1 C12 C11 115.22(18) . . ?
O1 C12 C13 124.5(2) . . ?
C13 C12 C11 120.3(2) . . ?
N3 C65 C70 115.11(19) . . ?
N3 C65 C66 129.19(18) . . ?
C66 C65 C70 115.55(19) . . ?
C18 C23 O2 111.85(17) . . ?
C22 C23 O2 123.29(17) . . ?
C22 C23 C18 124.86(18) . . ?
O3 C70 C65 111.98(18) . . ?
C69 C70 O3 123.77(18) . . ?
C69 C70 C65 124.2(2) . . ?
C29 C30 C25 121.91(19) . . ?
C29 C30 H30 119.0 . . ?
C25 C30 H30 119.0 . . ?
C48 C49 H49 118.1 . . ?
C50 C49 C48 123.76(19) . . ?
C50 C49 H49 118.1 . . ?
C18 C19 H19 119.5 . . ?
C20 C19 C18 120.95(19) . . ?
C20 C19 H19 119.5 . . ?
C26 C27 C28 123.35(19) . . ?
C26 C27 H27 118.3 . . ?
C28 C27 H27 118.3 . . ?
C23 C22 H22 120.8 . . ?
C23 C22 C21 118.32(19) . . ?
C21 C22 H22 120.8 . . ?
C6 C5 H5 118.2 . . ?
C4 C5 C6 123.6(2) . . ?
C4 C5 H5 118.2 . . ?
C49 C50 C51 115.93(19) . . ?
C49 C50 C53 121.16(18) . . ?
C51 C50 C53 122.83(19) . . ?
C19 C20 H20 119.1 . . ?
C21 C20 C19 121.79(19) . . ?
C21 C20 H20 119.1 . . ?
O2 C24 H24A 109.5 . . ?
O2 C24 H24B 109.5 . . ?
O2 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C5 C4 C3 116.30(19) . . ?
C5 C4 C7 120.2(2) . . ?
C3 C4 C7 123.5(2) . . ?
C83 C82 P4 123.63(16) . . ?
C83 C82 C87 117.78(19) . . ?
C87 C82 P4 117.97(16) . . ?
N4 C47 C48 120.66(19) . . ?
N4 C47 C52 122.60(19) . . ?
C52 C47 C48 116.63(19) . . ?
C11 C16 H16 119.5 . . ?
C11 C16 C15 121.0(2) . . ?
C15 C16 H16 119.5 . . ?
C77 C76 H76 119.1 . . ?
C77 C76 C75 121.7(2) . . ?
C75 C76 H76 119.1 . . ?
C1 C2 H2 119.0 . . ?
C3 C2 C1 122.0(2) . . ?
C3 C2 H2 119.0 . . ?
C35 C36 H36 119.6 . . ?
C35 C36 C37 120.8(2) . . ?
C37 C36 H36 119.6 . . ?
C66 C67 H67 119.2 . . ?
C68 C67 H67 119.2 . . ?
C68 C67 C66 121.6(2) . . ?
C36 C35 P1 120.71(16) . . ?
C36 C35 C40 117.92(19) . . ?
C40 C35 P1 120.55(16) . . ?
C74 C75 C76 116.44(18) . . ?
C74 C75 C78 121.14(19) . . ?
C76 C75 C78 122.14(19) . . ?
C50 C51 H51 119.0 . . ?
C52 C51 C50 122.0(2) . . ?
C52 C51 H51 119.0 . . ?
C72 C73 P4 118.60(14) . . ?
C74 C73 P4 121.60(16) . . ?
C74 C73 C72 119.52(19) . . ?
C35 C40 H40 119.4 . . ?
C39 C40 C35 121.1(2) . . ?
C39 C40 H40 119.4 . . ?
C65 C66 H66 119.6 . . ?
C67 C66 C65 120.83(19) . . ?
C67 C66 H66 119.6 . . ?
C22 C21 H21 120.6 . . ?
C20 C21 C22 118.83(19) . . ?
C20 C21 H21 120.6 . . ?
C82 C83 H83 119.6 . . ?
C82 C83 C84 120.7(2) . . ?
C84 C83 H83 119.6 . . ?
C70 C69 H69 120.7 . . ?
C70 C69 C68 118.5(2) . . ?
C68 C69 H69 120.7 . . ?
C40 C39 H39 120.0 . . ?
C38 C39 C40 120.0(2) . . ?
C38 C39 H39 120.0 . . ?
C28 C31 C32 108.45(16) . . ?
C34 C31 C28 111.69(18) . . ?
C34 C31 C33 108.20(18) . . ?
C34 C31 C32 109.10(18) . . ?
C33 C31 C28 110.34(17) . . ?
C33 C31 C32 109.02(19) . . ?
C4 C3 H3 119.1 . . ?
C2 C3 C4 121.7(2) . . ?
C2 C3 H3 119.1 . . ?
C67 C68 C69 119.2(2) . . ?
C67 C68 H68 120.4 . . ?
C69 C68 H68 120.4 . . ?
C9 C7 C4 109.22(19) . . ?
C9 C7 C8 107.3(2) . . ?
C10 C7 C4 110.24(18) . . ?
C10 C7 C9 109.9(2) . . ?
C10 C7 C8 108.5(2) . . ?
C8 C7 C4 111.7(2) . . ?
C82 C87 H87 119.4 . . ?
C86 C87 C82 121.3(2) . . ?
C86 C87 H87 119.4 . . ?
C47 C52 H52 119.0 . . ?
C51 C52 C47 121.98(19) . . ?
C51 C52 H52 119.0 . . ?
C54 C53 C50 111.14(18) . . ?
C56 C53 C50 111.21(19) . . ?
C56 C53 C54 107.0(2) . . ?
C55 C53 C50 108.76(19) . . ?
C55 C53 C54 109.0(2) . . ?
C55 C53 C56 109.8(2) . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C75 C78 C80 111.56(18) . . ?
C79 C78 C75 107.83(17) . . ?
C79 C78 C80 108.78(19) . . ?
C79 C78 C81 108.7(2) . . ?
C81 C78 C75 112.07(18) . . ?
C81 C78 C80 107.81(19) . . ?
C12 C13 H13 120.0 . . ?
C14 C13 C12 120.1(2) . . ?
C14 C13 H13 120.0 . . ?
C83 C84 H84 119.8 . . ?
C85 C84 C83 120.5(2) . . ?
C85 C84 H84 119.8 . . ?
C84 C85 H85 120.2 . . ?
C84 C85 C86 119.6(2) . . ?
C86 C85 H85 120.2 . . ?
C87 C86 C85 120.1(2) . . ?
C87 C86 H86 119.9 . . ?
C85 C86 H86 119.9 . . ?
C39 C38 H38 120.3 . . ?
C37 C38 C39 119.4(2) . . ?
C37 C38 H38 120.3 . . ?
C16 C15 H15 120.2 . . ?
C14 C15 C16 119.6(2) . . ?
C14 C15 H15 120.2 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C78 C79 H79A 109.5 . . ?
C78 C79 H79B 109.5 . . ?
C78 C79 H79C 109.5 . . ?
H79A C79 H79B 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
P2 C41 H41A 109.5 . . ?
P2 C41 H41B 109.5 . . ?
P2 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
O3 C71 H71A 109.5 . . ?
O3 C71 H71B 109.5 . . ?
O3 C71 H71C 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
P6 C88 H88A 109.5 . . ?
P6 C88 H88B 109.5 . . ?
P6 C88 H88C 109.5 . . ?
H88A C88 H88B 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C36 C37 H37 119.6 . . ?
C38 C37 C36 120.7(2) . . ?
C38 C37 H37 119.6 . . ?
C78 C80 H80A 109.5 . . ?
C78 C80 H80B 109.5 . . ?
C78 C80 H80C 109.5 . . ?
H80A C80 H80B 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
P6 C90 H90A 109.5 . . ?
P6 C90 H90B 109.5 . . ?
P6 C90 H90C 109.5 . . ?
H90A C90 H90B 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
P2 C42 H42A 109.5 . . ?
P2 C42 H42B 109.5 . . ?
P2 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C13 C14 H14 119.8 . . ?
C15 C14 C13 120.4(2) . . ?
C15 C14 H14 119.8 . . ?
P3 C44 H44A 109.5 . . ?
P3 C44 H44B 109.5 . . ?
P3 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
P3 C45 H45A 109.5 . . ?
P3 C45 H45B 109.5 . . ?
P3 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
P6 C89 H89A 109.5 . . ?
P6 C89 H89B 109.5 . . ?
P6 C89 H89C 109.5 . . ?
H89A C89 H89B 109.5 . . ?
H89A C89 H89C 109.5 . . ?
H89B C89 H89C 109.5 . . ?
P3 C46 H46A 109.5 . . ?
P3 C46 H46B 109.5 . . ?
P3 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
O1 C17 H17A 109.5 . . ?
O1 C17 H17B 109.5 . . ?
O1 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
P2 C43 H43A 109.5 . . ?
P2 C43 H43B 109.5 . . ?
P2 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C53 C56 H56A 109.5 . . ?
C53 C56 H56B 109.5 . . ?
C53 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C53 C55 H55A 109.5 . . ?
C53 C55 H55B 109.5 . . ?
C53 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C7 C10 H10D 109.5 . . ?
C7 C10 H10E 109.5 . . ?
C7 C10 H10F 109.5 . . ?
H10D C10 H10E 109.5 . . ?
H10D C10 H10F 109.5 . . ?
H10E C10 H10F 109.5 . . ?
C78 C81 H81A 109.5 . . ?
C78 C81 H81B 109.5 . . ?
C78 C81 H81C 109.5 . . ?
H81A C81 H81B 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
P5 C93 H93A 109.5 . . ?
P5 C93 H93B 109.5 . . ?
P5 C93 H93C 109.5 . . ?
H93A C93 H93B 109.5 . . ?
H93A C93 H93C 109.5 . . ?
H93B C93 H93C 109.5 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C60 C59 H59 120.0 . . ?
C60 C59 C58 119.9(6) . . ?
C58 C59 H59 120.0 . . ?
P5 C91 H91A 109.5 . . ?
P5 C91 H91B 109.5 . . ?
P5 C91 H91C 109.5 . . ?
H91A C91 H91B 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
P5 C92 H92A 109.5 . . ?
P5 C92 H92B 109.5 . . ?
P5 C92 H92C 109.5 . . ?
H92A C92 H92B 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
C59 C60 H60 119.5 . . ?
C61 C60 C59 121.0(6) . . ?
C61 C60 H60 119.5 . . ?
C62 C57 N4 126.1(8) . . ?
C58 C57 N4 115.5(5) . . ?
C58 C57 C62 118.2(9) . . ?
O5 C58 C59 123.5(7) . . ?
O5 C58 C57 116.2(7) . . ?
C57 C58 C59 120.3(5) . . ?
C62 C61 H61 120.6 . . ?
C60 C61 C62 118.8(9) . . ?
C60 C61 H61 120.6 . . ?
O5 C63 H63A 109.5 . . ?
O5 C63 H63B 109.5 . . ?
O5 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C94 C99 C98 118.6(8) . . ?
O4 C99 C94 114.4(10) . . ?
O4 C99 C98 127.0(11) . . ?
C99 C94 N4 112.0(6) . . ?
C99 C94 C95 118.7(12) . . ?
C95 C94 N4 129.1(12) . . ?
C97 C96 H96 119.9 . . ?
C97 C96 C95 120.2(14) . . ?
C95 C96 H96 119.9 . . ?
C96 C97 H97 119.2 . . ?
C96 C97 C98 121.7(8) . . ?
C98 C97 H97 119.2 . . ?
C99 C98 H98 119.7 . . ?
C97 C98 C99 120.7(10) . . ?
C97 C98 H98 119.7 . . ?
H10A C100 H10B 109.5 . . ?
H10A C100 H10C 109.5 . . ?
H10B C100 H10C 109.5 . . ?
O4 C100 H10A 109.5 . . ?
O4 C100 H10B 109.5 . . ?
O4 C100 H10C 109.5 . . ?
C99 O4 C100 117.0(12) . . ?
C94 C95 H95 120.0 . . ?
C96 C95 C94 120(2) . . ?
C96 C95 H95 120.0 . . ?
C103 O7 C102 112.1(4) . . ?
H10G C104 H10H 109.5 . . ?
H10G C104 H10I 109.5 . . ?
H10H C104 H10I 109.5 . . ?
C103 C104 H10G 109.5 . . ?
C103 C104 H10H 109.5 . . ?
C103 C104 H10I 109.5 . . ?
O7 C103 C104 105.8(4) . . ?
C104 C103 O6 135.1(5) . . ?
H10J C101 H10K 109.5 . . ?
H10J C101 H10L 109.5 . . ?
H10K C101 H10L 109.5 . . ?
C102 C101 H10J 109.5 . . ?
C102 C101 H10K 109.5 . . ?
C102 C101 H10L 109.5 . . ?
C101 C102 O7 118.4(4) . . ?
O6 C102 C101 76.0(6) . . ?
C102 O6 C103 116.4(7) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ni1 P1 C26 C25 53.70(17) . . . . ?
Ni1 P1 C26 C27 -123.80(16) . . . . ?
Ni1 P1 C6 C1 -17.4(2) . . . . ?
Ni1 P1 C6 C5 162.41(12) . . . . ?
Ni1 P1 C35 C36 -101.82(17) . . . . ?
Ni1 P1 C35 C40 67.57(17) . . . . ?
Ni1 Al1 N2 C18 154.69(12) . . . . ?
Ni1 Al1 N2 C25 -26.52(17) . . . . ?
Ni1 Al1 N1 C11 -126.53(14) . . . . ?
Ni1 Al1 N1 C1 66.20(15) . . . . ?
Ni2 P4 C48 C49 -161.36(13) . . . . ?
Ni2 P4 C48 C47 20.7(2) . . . . ?
Ni2 P4 C82 C83 108.74(16) . . . . ?
Ni2 P4 C82 C87 -62.02(16) . . . . ?
Ni2 P4 C73 C72 -55.61(17) . . . . ?
Ni2 P4 C73 C74 118.33(16) . . . . ?
Ni2 Al2 N4 C47 -64.3(2) . . . . ?
Ni2 Al2 N4 C57 140.2(3) . . . . ?
Ni2 Al2 N4 C94 99.7(4) . . . . ?
P1 Al1 N2 C18 -162.48(14) . . . . ?
P1 Al1 N2 C25 16.31(15) . . . . ?
P1 Al1 N1 C11 -171.36(15) . . . . ?
P1 Al1 N1 C1 21.37(14) . . . . ?
P1 C26 C25 N2 9.7(3) . . . . ?
P1 C26 C25 C30 -167.76(15) . . . . ?
P1 C26 C27 C28 173.51(16) . . . . ?
P1 C6 C5 C4 -174.70(16) . . . . ?
P1 C35 C40 C39 -171.03(16) . . . . ?
P4 Al2 N4 C47 -18.84(19) . . . . ?
P4 Al2 N4 C57 -174.4(3) . . . . ?
P4 Al2 N4 C94 145.1(4) . . . . ?
P4 C48 C49 C50 176.71(17) . . . . ?
P4 C48 C47 N4 11.1(3) . . . . ?
P4 C48 C47 C52 -172.70(17) . . . . ?
P4 C82 C83 C84 -171.65(16) . . . . ?
P4 C82 C87 C86 173.51(16) . . . . ?
Al1 P1 C26 C25 1.20(16) . . . . ?
Al1 P1 C26 C27 -176.29(17) . . . . ?
Al1 P1 C6 C1 20.12(16) . . . . ?
Al1 P1 C6 C5 -160.06(16) . . . . ?
Al1 P1 C35 C36 -73.3(3) . . . . ?
Al1 P1 C35 C40 96.1(2) . . . . ?
Al1 O2 C23 C18 16.1(2) . . . . ?
Al1 O2 C23 C22 -164.01(17) . . . . ?
Al1 N2 C18 C23 -16.6(2) . . . . ?
Al1 N2 C18 C19 159.51(19) . . . . ?
Al1 N2 C25 C26 -20.8(3) . . . . ?
Al1 N2 C25 C30 156.43(16) . . . . ?
Al1 N1 C11 C12 -91.7(2) . . . . ?
Al1 N1 C11 C16 83.3(2) . . . . ?
Al1 N1 C1 C6 -13.7(2) . . . . ?
Al1 N1 C1 C2 164.22(15) . . . . ?
Al2 P4 C48 C49 159.17(17) . . . . ?
Al2 P4 C48 C47 -18.81(17) . . . . ?
Al2 P4 C82 C83 89.5(3) . . . . ?
Al2 P4 C82 C87 -81.3(3) . . . . ?
Al2 P4 C73 C72 -3.54(16) . . . . ?
Al2 P4 C73 C74 170.41(16) . . . . ?
Al2 O3 C70 C65 -16.2(2) . . . . ?
Al2 O3 C70 C69 161.57(17) . . . . ?
Al2 N3 C72 C77 -154.61(16) . . . . ?
Al2 N3 C72 C73 21.4(3) . . . . ?
Al2 N3 C65 C70 18.4(2) . . . . ?
Al2 N3 C65 C66 -156.87(19) . . . . ?
Al2 N4 C47 C48 11.3(3) . . . . ?
Al2 N4 C47 C52 -164.70(19) . . . . ?
Al2 N4 C57 C62 74.7(10) . . . . ?
Al2 N4 C57 C58 -100.7(3) . . . . ?
Al2 N4 C94 C99 99.2(4) . . . . ?
Al2 N4 C94 C95 -75.4(18) . . . . ?
O2 Al1 N2 C18 19.93(13) . . . . ?
O2 Al1 N2 C25 -161.27(17) . . . . ?
O2 Al1 N1 C11 22.63(16) . . . . ?
O2 Al1 N1 C1 -144.64(14) . . . . ?
O2 C23 C22 C21 179.82(19) . . . . ?
O3 Al2 N4 C47 147.54(18) . . . . ?
O3 Al2 N4 C57 -8.0(3) . . . . ?
O3 Al2 N4 C94 -48.5(4) . . . . ?
O3 C70 C69 C68 -175.9(2) . . . . ?
O1 C12 C13 C14 179.4(2) . . . . ?
N2 Al1 N1 C11 108.36(15) . . . . ?
N2 Al1 N1 C1 -58.91(16) . . . . ?
N2 C18 C23 O2 0.1(3) . . . . ?
N2 C18 C23 C22 -179.88(19) . . . . ?
N2 C18 C19 C20 179.7(2) . . . . ?
N2 C25 C30 C29 174.00(19) . . . . ?
N1 Al1 N2 C18 -78.68(15) . . . . ?
N1 Al1 N2 C25 100.11(17) . . . . ?
N1 C11 C12 O1 -4.2(3) . . . . ?
N1 C11 C12 C13 175.42(19) . . . . ?
N1 C11 C16 C15 -175.7(2) . . . . ?
N1 C1 C6 P1 -11.0(3) . . . . ?
N1 C1 C6 C5 169.21(18) . . . . ?
N1 C1 C2 C3 -171.73(19) . . . . ?
N3 Al2 N4 C47 61.5(2) . . . . ?
N3 Al2 N4 C57 -94.0(3) . . . . ?
N3 Al2 N4 C94 -134.5(4) . . . . ?
N3 C72 C77 C76 178.77(19) . . . . ?
N3 C72 C73 P4 -7.9(2) . . . . ?
N3 C72 C73 C74 178.02(18) . . . . ?
N3 C65 C70 O3 -1.3(3) . . . . ?
N3 C65 C70 C69 -179.06(19) . . . . ?
N3 C65 C66 C67 177.7(2) . . . . ?
N4 C47 C52 C51 169.6(2) . . . . ?
N4 C57 C58 O5 -6.8(9) . . . . ?
N4 C57 C58 C59 172.5(5) . . . . ?
N4 C94 C95 C96 176.5(13) . . . . ?
C72 N3 C65 C70 -160.17(18) . . . . ?
C72 N3 C65 C66 24.5(3) . . . . ?
C72 C77 C76 C75 1.7(3) . . . . ?
C11 N1 C1 C6 178.70(17) . . . . ?
C11 N1 C1 C2 -3.4(3) . . . . ?
C11 C12 C13 C14 -0.2(3) . . . . ?
C11 C16 C15 C14 0.7(4) . . . . ?
C62 C57 C58 O5 177.3(12) . . . . ?
C62 C57 C58 C59 -3.3(11) . . . . ?
C77 C72 C73 P4 168.37(15) . . . . ?
C77 C72 C73 C74 -5.7(3) . . . . ?
C77 C76 C75 C74 -2.8(3) . . . . ?
C77 C76 C75 C78 -176.86(19) . . . . ?
C29 C28 C27 C26 -3.5(3) . . . . ?
C29 C28 C31 C34 13.2(3) . . . . ?
C29 C28 C31 C33 133.6(2) . . . . ?
C29 C28 C31 C32 -107.0(2) . . . . ?
C18 N2 C25 C26 157.86(18) . . . . ?
C18 N2 C25 C30 -24.9(3) . . . . ?
C18 C23 C22 C21 -0.3(3) . . . . ?
C18 C19 C20 C21 1.8(3) . . . . ?
C48 P4 C82 C83 -25.00(19) . . . . ?
C48 P4 C82 C87 164.24(16) . . . . ?
C48 P4 C73 C72 81.32(17) . . . . ?
C48 P4 C73 C74 -104.73(17) . . . . ?
C48 C49 C50 C51 -2.2(3) . . . . ?
C48 C49 C50 C53 -179.0(2) . . . . ?
C48 C47 C52 C51 -6.6(3) . . . . ?
C26 P1 C6 C1 111.12(17) . . . . ?
C26 P1 C6 C5 -69.06(17) . . . . ?
C26 P1 C35 C36 136.77(17) . . . . ?
C26 P1 C35 C40 -53.85(18) . . . . ?
C26 C25 C30 C29 -8.7(3) . . . . ?
C1 N1 C11 C12 75.7(2) . . . . ?
C1 N1 C11 C16 -109.4(2) . . . . ?
C1 C6 C5 C4 5.1(3) . . . . ?
C1 C2 C3 C4 0.5(3) . . . . ?
C6 P1 C26 C25 -83.08(17) . . . . ?
C6 P1 C26 C27 99.43(18) . . . . ?
C6 P1 C35 C36 32.95(19) . . . . ?
C6 P1 C35 C40 -157.67(16) . . . . ?
C6 C1 C2 C3 6.3(3) . . . . ?
C6 C5 C4 C3 1.6(3) . . . . ?
C6 C5 C4 C7 -177.59(19) . . . . ?
C28 C29 C30 C25 1.3(3) . . . . ?
C25 N2 C18 C23 164.54(18) . . . . ?
C25 N2 C18 C19 -19.3(3) . . . . ?
C25 C26 C27 C28 -4.0(3) . . . . ?
C74 C75 C78 C79 -98.6(2) . . . . ?
C74 C75 C78 C80 142.0(2) . . . . ?
C74 C75 C78 C81 21.0(3) . . . . ?
C12 C11 C16 C15 -0.7(3) . . . . ?
C12 C13 C14 C15 0.2(4) . . . . ?
C65 N3 C72 C77 23.8(3) . . . . ?
C65 N3 C72 C73 -160.19(18) . . . . ?
C65 C70 C69 C68 1.6(3) . . . . ?
C23 C18 C19 C20 -4.1(3) . . . . ?
C23 C22 C21 C20 -2.3(3) . . . . ?
C70 C65 C66 C67 2.4(3) . . . . ?
C70 C69 C68 C67 0.6(3) . . . . ?
C30 C29 C28 C27 4.8(3) . . . . ?
C30 C29 C28 C31 -177.43(19) . . . . ?
C49 C48 C47 N4 -166.9(2) . . . . ?
C49 C48 C47 C52 9.3(3) . . . . ?
C49 C50 C51 C52 5.2(3) . . . . ?
C49 C50 C53 C54 -38.4(3) . . . . ?
C49 C50 C53 C56 -157.5(2) . . . . ?
C49 C50 C53 C55 81.6(3) . . . . ?
C19 C18 C23 O2 -176.64(17) . . . . ?
C19 C18 C23 C22 3.4(3) . . . . ?
C19 C20 C21 C22 1.6(3) . . . . ?
C27 C26 C25 N2 -172.74(18) . . . . ?
C27 C26 C25 C30 9.8(3) . . . . ?
C27 C28 C31 C34 -169.10(19) . . . . ?
C27 C28 C31 C33 -48.7(3) . . . . ?
C27 C28 C31 C32 70.6(2) . . . . ?
C5 C4 C3 C2 -4.5(3) . . . . ?
C5 C4 C7 C9 63.6(3) . . . . ?
C5 C4 C7 C10 -57.2(3) . . . . ?
C5 C4 C7 C8 -177.9(2) . . . . ?
C50 C51 C52 C47 -0.8(4) . . . . ?
C24 O2 C23 C18 179.76(17) . . . . ?
C24 O2 C23 C22 -0.3(3) . . . . ?
C82 P4 C48 C49 -39.93(18) . . . . ?
C82 P4 C48 C47 142.09(18) . . . . ?
C82 P4 C73 C72 -170.26(15) . . . . ?
C82 P4 C73 C74 3.68(19) . . . . ?
C82 C83 C84 C85 -0.8(3) . . . . ?
C82 C87 C86 C85 -1.8(3) . . . . ?
C47 N4 C57 C62 -81.6(10) . . . . ?
C47 N4 C57 C58 103.0(4) . . . . ?
C47 N4 C94 C99 -96.7(4) . . . . ?
C47 N4 C94 C95 88.7(17) . . . . ?
C47 C48 C49 C50 -5.2(3) . . . . ?
C16 C11 C12 O1 -179.19(19) . . . . ?
C16 C11 C12 C13 0.4(3) . . . . ?
C16 C15 C14 C13 -0.4(4) . . . . ?
C76 C75 C78 C79 75.1(3) . . . . ?
C76 C75 C78 C80 -44.2(3) . . . . ?
C76 C75 C78 C81 -165.2(2) . . . . ?
C2 C1 C6 P1 170.99(15) . . . . ?
C2 C1 C6 C5 -8.8(3) . . . . ?
C36 C35 C40 C39 -1.4(3) . . . . ?
C35 P1 C26 C25 170.87(16) . . . . ?
C35 P1 C26 C27 -6.6(2) . . . . ?
C35 P1 C6 C1 -139.69(17) . . . . ?
C35 P1 C6 C5 40.13(17) . . . . ?
C35 C36 C37 C38 1.0(3) . . . . ?
C35 C40 C39 C38 1.8(3) . . . . ?
C75 C74 C73 P4 -169.15(16) . . . . ?
C75 C74 C73 C72 4.7(3) . . . . ?
C51 C50 C53 C54 145.0(2) . . . . ?
C51 C50 C53 C56 25.9(3) . . . . ?
C51 C50 C53 C55 -95.1(3) . . . . ?
C73 P4 C48 C49 68.26(18) . . . . ?
C73 P4 C48 C47 -109.73(19) . . . . ?
C73 P4 C82 C83 -130.39(17) . . . . ?
C73 P4 C82 C87 58.86(17) . . . . ?
C73 C72 C77 C76 2.7(3) . . . . ?
C73 C74 C75 C76 -0.4(3) . . . . ?
C73 C74 C75 C78 173.70(19) . . . . ?
C40 C39 C38 C37 -0.8(3) . . . . ?
C66 C65 C70 O3 174.67(17) . . . . ?
C66 C65 C70 C69 -3.1(3) . . . . ?
C66 C67 C68 C69 -1.2(4) . . . . ?
C83 C82 C87 C86 2.2(3) . . . . ?
C83 C84 C85 C86 1.2(3) . . . . ?
C39 C38 C37 C36 -0.6(4) . . . . ?
C31 C28 C27 C26 178.68(19) . . . . ?
C3 C4 C7 C9 -115.6(3) . . . . ?
C3 C4 C7 C10 123.6(2) . . . . ?
C3 C4 C7 C8 2.9(3) . . . . ?
C68 C67 C66 C65 -0.4(3) . . . . ?
C7 C4 C3 C2 174.7(2) . . . . ?
C87 C82 C83 C84 -0.9(3) . . . . ?
C53 C50 C51 C52 -178.0(2) . . . . ?
C84 C85 C86 C87 0.1(3) . . . . ?
C71 O3 C70 C65 -179.07(18) . . . . ?
C71 O3 C70 C69 -1.3(3) . . . . ?
C37 C36 C35 P1 169.66(17) . . . . ?
C37 C36 C35 C40 0.0(3) . . . . ?
C17 O1 C12 C11 172.92(19) . . . . ?
C17 O1 C12 C13 -6.7(3) . . . . ?
C59 C60 C61 C62 0.0(11) . . . . ?
C60 C59 C58 O5 -178.9(10) . . . . ?
C60 C59 C58 C57 1.8(9) . . . . ?
C57 N4 C47 C48 167.7(3) . . . . ?
C57 N4 C47 C52 -8.3(4) . . . . ?
C57 C62 C61 C60 -1.6(18) . . . . ?
C58 C59 C60 C61 -0.1(9) . . . . ?
C61 C62 C57 N4 -172.1(8) . . . . ?
C61 C62 C57 C58 3.3(18) . . . . ?
C63 O5 C58 C59 1.7(18) . . . . ?
C63 O5 C58 C57 -179.0(9) . . . . ?
C99 C94 C95 C96 2(3) . . . . ?
C94 N4 C47 C48 -152.9(4) . . . . ?
C94 N4 C47 C52 31.1(5) . . . . ?
C94 C99 C98 C97 -0.2(12) . . . . ?
C94 C99 O4 C100 -179.1(9) . . . . ?
C96 C97 C98 C99 1.7(15) . . . . ?
C97 C96 C95 C94 -1(3) . . . . ?
C98 C99 C94 N4 -176.9(5) . . . . ?
C98 C99 C94 C95 -1.7(17) . . . . ?
C98 C99 O4 C100 2.0(18) . . . . ?
O4 C99 C94 N4 4.1(10) . . . . ?
O4 C99 C94 C95 179.3(17) . . . . ?
O4 C99 C98 C97 178.6(11) . . . . ?
C95 C96 C97 C98 -1(2) . . . . ?
C104 C103 O6 C102 -119.5(8) . . . . ?
C103 O7 C102 C101 -76.1(6) . . . . ?
C101 C102 O6 C103 -154.3(7) . . . . ?
C102 O7 C103 C104 -177.8(4) . . . . ?

_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
;
####################################################################### 
# 
# 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_hpd899yy
_database_code_depnum_ccdc_archive 'CCDC 2362008'
loop_
_audit_author_name
_audit_author_address
'Manar Shoshani'
;University of Kansas
United States of America
;
_audit_update_record             
;
2024-06-11 deposited with the CCDC.	2024-08-20 downloaded from the CCDC.
;
_audit_creation_date             2024-06-06
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C90 H88 Al N2 Ni O2 P5, C90 H87 Al N2 Ni O2 P5, 2(C6 H6), 2[C6H6]'
_chemical_formula_sum            'C204 H199 Al2 N4 Ni2 O4 P10'
_chemical_formula_weight         3251.74
_chemical_absolute_configuration ad
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Ni Al C H N O P'
_chemical_oxdiff_usercomment     'Al/Ni sample benzene'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.2130 0.2455 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni -3.0029 0.5091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   17.4356(2)
_cell_length_b                   48.5980(6)
_cell_length_c                   20.8299(2)
_cell_angle_alpha                90
_cell_angle_beta                 90.3690(10)
_cell_angle_gamma                90
_cell_volume                     17649.5(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    36448
_cell_measurement_temperature    100.02(16)
_cell_measurement_theta_max      75.7230
_cell_measurement_theta_min      3.4540
_shelx_estimated_absorpt_T_max   0.907
_shelx_estimated_absorpt_T_min   0.628
_exptl_absorpt_coefficient_mu    1.658
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.559
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.121a (Rigaku Oxford Diffraction, 2024)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.224
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             6860
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
8 -19 -5 0.0333
-7 20 6 0.0225
-2 23 -9 0.0504
10 10 -6 0.0370
5 -22 7 0.0609
-9 -12 7 0.0333

_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.06
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
7.8030 -19.2878 -5.3256 0.5943 -0.1412 -0.7918
-7.3164 19.9842 5.8172 -0.6398 0.1522 0.7533
-1.6021 23.2433 -8.9309 -0.2187 -0.9057 0.3631
9.5843 9.6890 -5.9366 -0.1624 -0.6817 -0.7134
5.4288 -21.5364 7.4234 0.1753 0.7222 -0.6691
-8.8190 -12.1381 6.7489 0.1813 0.7594 0.6248

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0390
_diffrn_reflns_av_unetI/netI     0.0503
_diffrn_reflns_Laue_measured_fraction_full 0.952
_diffrn_reflns_Laue_measured_fraction_max 0.893
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       59
_diffrn_reflns_limit_k_min       -59
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            93407
_diffrn_reflns_point_group_measured_fraction_full 0.811
_diffrn_reflns_point_group_measured_fraction_max 0.743
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.089
_diffrn_reflns_theta_min         2.794
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.02(16)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.952
_diffrn_measured_fraction_theta_max 0.893
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -30.00  33.00   0.50   10.47    --  -45.30  19.00 -49.00  126
  2  ω   -172.00 -73.00   0.50   41.87    --  -93.75 -19.00 142.00  198
  3  ω    -87.00 -22.00   0.50   41.87    --  -93.75 126.00 161.00  130
  4  ω     36.00 113.00   0.50   41.87    --  107.26-126.00  84.00  154
  5  ω    105.00 178.00   0.50   41.87    --  107.26 106.00  81.00  146
  6  ω    -43.00  30.00   0.50   10.47    --  -45.30  37.00  30.00  146
  7  ω     34.00  94.00   0.50   10.47    --   45.30-125.00-180.00  120
  8  ω     83.00 118.00   0.50   10.47    --   45.30  57.00-180.00   70
  9  ω     83.00 118.00   0.50   10.47    --   45.30  57.00 -90.00   70
 10  ω    -51.00 -20.00   0.50   41.87    --  -93.75  45.00  30.00   62
 11  ω     34.00 101.00   0.50   41.87    --  107.26 -77.00 -90.00  134
 12  ω     34.00  71.00   0.50   41.87    --  107.26 -61.00  60.00   74
 13  ω     34.00  71.00   0.50   41.87    --  107.26 -61.00-120.00   74
 14  ω     34.00  71.00   0.50   41.87    --  107.26 -61.00 150.00   74
 15  ω     83.00 111.00   0.50   10.47    --   45.30  57.00 -30.00   56
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0156585000
_diffrn_orient_matrix_UB_12      -0.0259994000
_diffrn_orient_matrix_UB_13      -0.0403652000
_diffrn_orient_matrix_UB_21      -0.0163213000
_diffrn_orient_matrix_UB_22      -0.0163474000
_diffrn_orient_matrix_UB_23      0.0617974000
_diffrn_orient_matrix_UB_31      -0.0854051000
_diffrn_orient_matrix_UB_32      0.0078522000
_diffrn_orient_matrix_UB_33      -0.0048960000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.644
_reflns_Friedel_fraction_full    0.667
_reflns_Friedel_fraction_max     0.589
_reflns_number_gt                45359
_reflns_number_total             54808
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.43.121a (Rigaku OD, 2024)'
_computing_data_collection       
'CrysAlisPro system (CCD 43.121a 64-bit (release 24-04-2024))'
_computing_data_reduction        'CrysAlisPro 1.171.43.121a (Rigaku OD, 2024)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.849
_refine_diff_density_min         -0.822
_refine_diff_density_rms         0.076
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.433(19)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     3658
_refine_ls_number_reflns         54808
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0764
_refine_ls_R_factor_gt           0.0623
_refine_ls_restrained_S_all      1.071
_refine_ls_shift/su_max          0.029
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0400P)²+42.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1422
_refine_ls_wR_factor_ref         0.1496
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.567(19)
 0.433(19)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, {H370,H,HA} of C370, All C(H,H) groups
 At 1.5 times of:
  {H19A,H19B,H19C} of C190, {H21A,H21B,H21C} of C214, {H12A,H12B,H12C} of
  C124, {H19D,H19E,H19F} of C197, {H28A,H28B,H28C} of C287, {H10A,H10B,H10C} of
  C107, {H17A,H17B,H17C} of C17, {H34A,H34B,H34C} of C34, {H99A,H99B,H99C} of
  C99, {H26A,H26B,H26C} of C26, {H27A,H27B,H27C} of C27, {H30A,H30B,H30C} of
  C304, {H20A,H20B,H20C} of C205, {H27D,H27E,H27F} of C279, {H18A,H18B,H18C} of
  C188, {H20D,H20E,H20F} of C206, {H25A,H25B,H25C} of C25, {H10G,H10H,H10I} of
  C10, {H11G,H11H,H11I} of C115, {H10D,H10E,H10F} of C100, {H11A,H11B,H11C} of
  C117, {H11D,H11E,H11F} of C116, {H18D,H18E,H18F} of C189, {H8A,H8B,H8C} of C8,
   {H27G,H27H,H27I} of C278, {H29D,H29E,H29F} of C297, {H20G,H20H,H20I} of C207,
   {H98A,H98B,H98C} of C98, {H9A,H9B,H9C} of C9, {H29A,H29B,H29C} of C295,
  {H29G,H29H,H29I} of C296, {H28D,H28E,H28F} of C280
3. Uiso/Uaniso restraints and constraints
Uanis(C370) = Uanis(C369) = Uanis(C368) = Uanis(C367) = Uanis(C372) =
Uanis(C371)
Uanis(C377) = Uanis(C378) = Uanis(C373) = Uanis(C374) = Uanis(C375) =
Uanis(C376)
Uanis(C379) = Uanis(C384) = Uanis(C383) = Uanis(C382) = Uanis(C381) =
Uanis(C380)
Uanis(C115) = Uanis(C114) = Uanis(C116) = Uanis(C117)
Uanis(C316) = Uanis(C311) = Uanis(C312) = Uanis(C313) = Uanis(C314) =
Uanis(C315)
Uanis(C296) = Uanis(C294) = Uanis(C297) = Uanis(C295)
Uanis(C279) = Uanis(C277) = Uanis(C278) = Uanis(C280)
Uanis(P9) = Uanis(C168) = Uanis(P10)
Uanis(C91) = Uanis(C92) = Uanis(C96)
Uanis(C57) = Uanis(C56) = Uanis(C58)
Uanis(C156) = Uanis(C161) = Uanis(C157)
4.a Secondary CH2 refined with riding coordinates:
 C323(H32A,H32B), C78(H78A,H78B), C47(H47A,H47B), C233(H23A,H23B), C258(H25D,
 H25E), C348(H34D,H34E), C168(H16A,H16B), C143(H14A,H14B)
4.b Aromatic/amide H refined with riding coordinates:
 C132(H132), C93(H93), C95(H95), C186(H186), C6(H6), C4(H4), C290(H290),
 C40(H40), C212(H212), C193(H193), C200(H200), C276(H276), C77(H77), C122(H122),
  C46(H46), C217(H217), C203(H203), C33(H33), C325(H325), C239(H239),
 C167(H167), C179(H179), C70(H70), C55(H55), C92(H92), C130(H130), C283(H283),
 C293(H293), C102(H102), C119(H119), C45(H45), C105(H105), C285(H285), C3(H3),
 C16(H16), C216(H216), C59(H59), C343(H343), C322(H322), C14(H14), C183(H183),
 C178(H178), C185(H185), C39(H39), C30(H30), C218(H218), C232(H232), C67(H67),
 C13(H13), C23(H23), C196(H196), C71(H71), C166(H166), C42(H42), C113(H113),
 C310(H310), C104(H104), C286(H286), C75(H75), C202(H202), C235(H235),
 C165(H165), C155(H155), C15(H15), C76(H76), C253(H253), C136(H136), C177(H177),
  C22(H22), C43(H43), C36(H36), C82(H82), C302(H302), C228(H228), C219(H219),
 C300(H300), C315(H315), C58(H58), C292(H292), C74(H74), C352(H352), C87(H87),
 C341(H341), C149(H149), C138(H138), C172(H172), C257(H257), C44(H44),
 C135(H135), C158(H158), C31(H31), C303(H303), C260(H260), C270(H270),
 C327(H327), C350(H350), C231(H231), C340(H340), C84(H84), C194(H194), C56(H56),
  C209(H209), C347(H347), C73(H73), C314(H314), C50(H50), C326(H326),
 C173(H173), C51(H51), C220(H220), C195(H195), C245(H245), C20(H20), C164(H164),
  C90(H90), C53(H53), C223(H223), C142(H142), C238(H238), C275(H275),
 C126(H126), C237(H237), C148(H148), C151(H151), C52(H52), C176(H176),
 C139(H139), C62(H62), C127(H127), C333(H333), C247(H247), C236(H236), C88(H88),
  C32(H32), C180(H180), C121(H121), C241(H241), C49(H49), C80(H80), C89(H89),
 C264(H264), C360(H360), C329(H329), C81(H81), C301(H301), C112(H112),
 C284(H284), C37(H37), C250(H250), C356(H356), C110(H110), C157(H157),
 C321(H321), C273(H273), C226(H226), C248(H248), C210(H210), C103(H103),
 C344(H344), C133(H133), C83(H83), C346(H346), C211(H211), C161(H161),
 C306(H306), C38(H38), C243(H243), C318(H318), C57(H57), C63(H63), C222(H222),
 C120(H120), C69(H69), C309(H309), C255(H255), C254(H254), C229(H229),
 C163(H163), C320(H320), C242(H242), C146(H146), C261(H261), C262(H262),
 C152(H152), C351(H351), C335(H335), C154(H154), C145(H145), C244(H244),
 C338(H338), C339(H339), C266(H266), C159(H159), C61(H61), C249(H249),
 C337(H337), C268(H268), C319(H319), C129(H129), C64(H64), C269(H269),
 C153(H153), C251(H251), C140(H140), C354(H354), C332(H332), C147(H147),
 C225(H225), C263(H263), C86(H86), C359(H359), C256(H256), C230(H230),
 C267(H267), C134(H134), C358(H358), C68(H68), C353(H353), C160(H160),
 C224(H224), C331(H331), C307(H307), C328(H328), C65(H65), C366(H366),
 C334(H334), C312(H312), C128(H128), C345(H345), C174(H174), C170(H170),
 C357(H357), C141(H141), C308(H308), C171(H171), C362(H362), C313(H313),
 C377(H377), C365(H365), C378(H378), C367(H367), C361(H361), C372(H372),
 C363(H363), C368(H368), C376(H376), C383(H383), C384(H384), C379(H379),
 C380(H380), C381(H381), C382(H382), C374(H374), C364(H364), C373(H373),
 C371(H371), C375(H375), C316(H316), C369(H369), C370(H370)
4.c Fitted hexagon refined as free rotating group:
 C383(C384,C379,C380,C381,C382)
4.d Idealised Me refined as rotating group:
 C107(H10A,H10B,H10C), C34(H34A,H34B,H34C), C17(H17A,H17B,H17C), C304(H30A,
 H30B,H30C), C26(H26A,H26B,H26C), C99(H99A,H99B,H99C), C27(H27A,H27B,H27C),
 C205(H20A,H20B,H20C), C190(H19A,H19B,H19C), C287(H28A,H28B,H28C), C214(H21A,
 H21B,H21C), C124(H12A,H12B,H12C), C197(H19D,H19E,H19F), C279(H27D,H27E,H27F),
 C188(H18A,H18B,H18C), C206(H20D,H20E,H20F), C25(H25A,H25B,H25C), C100(H10D,
 H10E,H10F), C117(H11A,H11B,H11C), C189(H18D,H18E,H18F), C10(H10G,H10H,H10I),
 C8(H8A,H8B,H8C), C116(H11D,H11E,H11F), C115(H11G,H11H,H11I), C295(H29A,H29B,
 H29C), C9(H9A,H9B,H9C), C207(H20G,H20H,H20I), C297(H29D,H29E,H29F), C278(H27G,
 H27H,H27I), C98(H98A,H98B,H98C), C280(H28D,H28E,H28F), C296(H29G,H29H,H29I)
;
_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
Ni2 Ni 0.24078(7) 0.63303(3) 0.04457(5) 0.0243(3) Uani 1 1 d . . . . .
Ni1 Ni -0.25999(6) 0.63186(3) -0.48600(5) 0.0222(3) Uani 1 1 d . . . . .
Ni3 Ni 0.65931(6) 0.36774(3) 0.45471(5) 0.0243(3) Uani 1 1 d . . . . .
Ni4 Ni 1.16120(6) 0.36712(3) 0.98790(5) 0.0239(3) Uani 1 1 d . . . . .
P1 P -0.15569(10) 0.61908(4) -0.43707(8) 0.0215(4) Uani 1 1 d . . . . .
P9 P 0.13955(11) 0.61902(5) -0.00815(9) 0.0312(3) Uani 1 1 d . . . . .
P2 P -0.26447(10) 0.61876(4) -0.58561(8) 0.0236(4) Uani 1 1 d . . . . .
P6 P 0.34471(10) 0.62124(4) -0.00559(8) 0.0234(4) Uani 1 1 d . . . . .
P7 P 0.24084(11) 0.61946(4) 0.14398(8) 0.0274(4) Uani 1 1 d . . . . .
P12 P 0.55858(10) 0.38071(4) 0.50837(9) 0.0260(4) Uani 1 1 d . . . . .
P16 P 1.26501(10) 0.37903(4) 0.93827(9) 0.0246(4) Uani 1 1 d . . . . .
P4 P -0.36059(10) 0.61921(4) -0.43178(8) 0.0242(4) Uani 1 1 d . . . . .
P5 P -0.47745(11) 0.64140(4) -0.32788(9) 0.0290(4) Uani 1 1 d . . . . .
P15 P 0.64364(11) 0.32536(5) 0.28785(9) 0.0302(4) Uani 1 1 d . . . . .
P11 P 0.76381(10) 0.38002(4) 0.50425(8) 0.0231(4) Uani 1 1 d . . . . .
P17 P 1.16046(11) 0.38050(5) 1.08744(9) 0.0271(4) Uani 1 1 d . . . . .
P14 P 0.65706(10) 0.38115(4) 0.35513(8) 0.0255(4) Uani 1 1 d . . . . .
P13 P 0.44074(11) 0.35839(4) 0.61156(9) 0.0291(4) Uani 1 1 d . . . . .
P20 P 0.94098(11) 0.35920(5) 0.82992(9) 0.0313(4) Uani 1 1 d . . . . .
Al1 Al -0.21096(11) 0.67033(5) -0.43957(10) 0.0239(5) Uani 1 1 d . . . . .
P3 P -0.27556(11) 0.67458(4) -0.65281(9) 0.0289(4) Uani 1 1 d . . . . .
P18 P 1.14480(11) 0.32528(5) 1.15591(9) 0.0304(4) Uani 1 1 d . . . . .
P19 P 1.06047(10) 0.38085(4) 0.93369(8) 0.0239(4) Uani 1 1 d . . . . .
P8 P 0.22680(11) 0.67512(5) 0.21290(9) 0.0305(4) Uani 1 1 d . . . . .
Al2 Al 0.28717(11) 0.67180(5) -0.00264(9) 0.0225(4) Uani 1 1 d . . . . .
Al3 Al 0.70709(12) 0.32915(5) 0.50224(10) 0.0243(5) Uani 1 1 d . . . . .
Al4 Al 1.20686(12) 0.32835(5) 0.94033(10) 0.0246(5) Uani 1 1 d . . . . .
P10 P 0.02047(11) 0.64077(5) -0.11193(9) 0.0312(3) Uani 1 1 d . . . . .
O7 O 1.1569(3) 0.29469(11) 0.9166(2) 0.0279(11) Uani 1 1 d . . . . .
O5 O 0.6579(3) 0.29503(11) 0.5257(2) 0.0292(12) Uani 1 1 d . . . . .
O3 O 0.2390(3) 0.70602(12) -0.0250(2) 0.0274(11) Uani 1 1 d . . . . .
O8 O 1.3501(3) 0.27357(13) 0.8934(2) 0.0368(13) Uani 1 1 d . . . . .
O1 O -0.2596(3) 0.70446(11) -0.4170(2) 0.0273(11) Uani 1 1 d . . . . .
O6 O 0.8492(3) 0.27443(12) 0.5494(2) 0.0361(13) Uani 1 1 d . . . . .
O2 O -0.0691(3) 0.72444(12) -0.3948(3) 0.0363(13) Uani 1 1 d . . . . .
O4 O 0.4289(3) 0.72647(12) -0.0492(2) 0.0348(13) Uani 1 1 d . . . . .
N2 N -0.2028(3) 0.66563(14) -0.3493(3) 0.0248(13) Uani 1 1 d . . . . .
N3 N 0.2935(4) 0.66702(14) -0.0933(3) 0.0258(14) Uani 1 1 d . . . . .
N1 N -0.1167(3) 0.68137(13) -0.4712(3) 0.0234(13) Uani 1 1 d . . . . .
N5 N 0.7145(3) 0.33373(13) 0.5922(3) 0.0259(13) Uani 1 1 d . . . . .
N6 N 0.8014(3) 0.31722(13) 0.4716(3) 0.0255(13) Uani 1 1 d . . . . .
N4 N 0.3813(3) 0.68365(14) 0.0281(3) 0.0256(13) Uani 1 1 d . . . . .
N7 N 1.2132(3) 0.33334(14) 0.8505(3) 0.0266(14) Uani 1 1 d . . . . .
C41 C -0.3105(4) 0.58495(15) -0.5992(3) 0.0215(15) Uani 1 1 d . . . . .
C132 C 0.3914(4) 0.63702(18) 0.1690(3) 0.0289(16) Uani 1 1 d . . . . .
H132 H 0.386104 0.646822 0.129776 0.035 Uiso 1 1 calc R U . . .
N8 N 1.3020(3) 0.31620(13) 0.9707(3) 0.0255(13) Uani 1 1 d . . . . .
C93 C 0.3049(4) 0.61478(18) -0.2242(3) 0.0312(18) Uani 1 1 d . . . . .
H93 H 0.291041 0.613047 -0.268168 0.037 Uiso 1 1 calc R U . . .
C91 C 0.3040(4) 0.64223(18) -0.1259(3) 0.0255(9) Uani 1 1 d . . . . .
C123 C 0.4153(4) 0.73294(18) 0.0141(3) 0.0283(17) Uani 1 1 d . . . . .
C28 C -0.1041(4) 0.70831(17) -0.4960(4) 0.0276(16) Uani 1 1 d . . . . .
C137 C 0.2020(4) 0.58514(17) 0.1600(3) 0.0284(16) Uani 1 1 d . . . . .
C95 C 0.3567(4) 0.59614(18) -0.1285(4) 0.0320(18) Uani 1 1 d . . . . .
H95 H 0.380654 0.581438 -0.105999 0.038 Uiso 1 1 calc R U . . .
C181 C 0.7269(5) 0.35843(16) 0.6255(4) 0.0314(17) Uani 1 1 d . . . . .
C324 C 1.1490(4) 0.32367(19) 1.2440(4) 0.0317(18) Uani 1 1 d . . . . .
C186 C 0.7080(5) 0.36263(19) 0.6909(4) 0.0331(19) Uani 1 1 d . . . . .
H186 H 0.682391 0.348338 0.713284 0.040 Uiso 1 1 calc R U . . .
C6 C -0.1421(4) 0.59420(17) -0.3131(3) 0.0262(16) Uani 1 1 d . . . . .
H6 H -0.119460 0.579194 -0.335309 0.031 Uiso 1 1 calc R U . . .
C5 C -0.1526(4) 0.59196(18) -0.2465(3) 0.0289(17) Uani 1 1 d . . . . .
C4 C -0.1910(4) 0.61362(18) -0.2172(3) 0.0313(18) Uani 1 1 d . . . . .
H4 H -0.203874 0.612360 -0.173051 0.038 Uiso 1 1 calc R U . . .
C290 C 1.4214(4) 0.37494(19) 0.9187(4) 0.0322(18) Uani 1 1 d . . . . .
H290 H 1.413633 0.393170 0.903607 0.039 Uiso 1 1 calc R U . . .
C198 C 0.8654(4) 0.33387(18) 0.4833(3) 0.0304(17) Uani 1 1 d . . . . .
C29 C -0.0826(4) 0.73081(17) -0.4573(4) 0.0283(16) Uani 1 1 d . . . . .
C18 C -0.0543(4) 0.66462(17) -0.4599(3) 0.0234(16) Uani 1 1 d . . . . .
C40 C -0.1744(4) 0.56168(17) -0.4372(4) 0.0298(17) Uani 1 1 d . . . . .
H40 H -0.214627 0.565133 -0.407693 0.036 Uiso 1 1 calc R U . . .
C94 C 0.3458(5) 0.59366(18) -0.1952(4) 0.0335(18) Uani 1 1 d . . . . .
C212 C 0.8403(4) 0.24166(17) 0.4618(4) 0.0327(18) Uani 1 1 d . . . . .
H212 H 0.854317 0.226728 0.488870 0.039 Uiso 1 1 calc R U . . .
C192 C 0.6776(4) 0.28681(17) 0.5886(3) 0.0288(17) Uani 1 1 d . . . . .
C193 C 0.6681(4) 0.26061(17) 0.6105(4) 0.0319(17) Uani 1 1 d . . . . .
H193 H 0.645963 0.246771 0.583987 0.038 Uiso 1 1 calc R U . . .
C200 C 0.9220(4) 0.37665(18) 0.5202(3) 0.0315(17) Uani 1 1 d . . . . .
H200 H 0.915779 0.395189 0.533623 0.038 Uiso 1 1 calc R U . . .
C227 C 0.5568(4) 0.41340(17) 0.5500(4) 0.0267(16) Uani 1 1 d . . . . .
C108 C 0.4452(4) 0.66730(18) 0.0164(3) 0.0277(17) Uani 1 1 d . . . . .
C79 C -0.5346(4) 0.66740(18) -0.3723(4) 0.0303(17) Uani 1 1 d . . . . .
C288 C 1.3649(4) 0.33250(19) 0.9584(3) 0.0255(17) Uani 1 1 d . . . . .
C12 C -0.2393(4) 0.71300(17) -0.3542(3) 0.0282(16) Uani 1 1 d . . . . .
C289 C 1.3576(4) 0.35982(18) 0.9398(3) 0.0287(17) Uani 1 1 d . . . . .
C11 C -0.2088(4) 0.69120(17) -0.3180(3) 0.0270(16) Uani 1 1 d . . . . .
C276 C 1.2051(4) 0.36238(17) 0.7532(3) 0.0281(16) Uani 1 1 d . . . . .
H276 H 1.179258 0.348135 0.730511 0.034 Uiso 1 1 calc R U . . .
C234 C 0.4580(4) 0.33775(19) 0.6843(4) 0.0307(18) Uani 1 1 d . . . . .
C77 C -0.3501(5) 0.58231(18) -0.3245(4) 0.0346(18) Uani 1 1 d . . . . .
H77 H -0.344960 0.597933 -0.297363 0.041 Uiso 1 1 calc R U . . .
C282 C 1.1763(4) 0.28632(18) 0.8535(3) 0.0294(17) Uani 1 1 d . . . . .
C106 C 0.2580(4) 0.71439(17) -0.0878(4) 0.0278(16) Uani 1 1 d . . . . .
C182 C 0.7546(4) 0.38195(16) 0.5920(3) 0.0226(15) Uani 1 1 d . . . . .
C342 C 1.0607(4) 0.41402(17) 0.8923(3) 0.0279(17) Uani 1 1 d . . . . .
C19 C -0.0617(4) 0.63696(17) -0.4419(3) 0.0270(17) Uani 1 1 d . . . . .
C122 C 0.4208(4) 0.75915(18) 0.0379(4) 0.0335(18) Uani 1 1 d . . . . .
H122 H 0.435196 0.773928 0.010641 0.040 Uiso 1 1 calc R U . . .
C46 C -0.3870(5) 0.58278(18) -0.6132(3) 0.0338(18) Uani 1 1 d . . . . .
H46 H -0.415592 0.598874 -0.623342 0.041 Uiso 1 1 calc R U . . .
C217 C 0.8596(5) 0.4469(2) 0.4141(4) 0.044(2) Uani 1 1 d . . . . .
H217 H 0.899660 0.450392 0.384508 0.053 Uiso 1 1 calc R U . . .
C259 C 0.6501(5) 0.32425(18) 0.1996(4) 0.0333(18) Uani 1 1 d . . . . .
C203 C 0.9395(4) 0.32362(18) 0.4797(3) 0.0295(16) Uani 1 1 d . . . . .
H203 H 0.947463 0.305471 0.464200 0.035 Uiso 1 1 calc R U . . .
C213 C 0.8342(4) 0.26785(18) 0.4864(4) 0.0318(18) Uani 1 1 d . . . . .
C33 C -0.1183(4) 0.71331(19) -0.5611(4) 0.0327(18) Uani 1 1 d . . . . .
H33 H -0.131991 0.698389 -0.588306 0.039 Uiso 1 1 calc R U . . .
C21 C 0.0775(4) 0.63192(18) -0.4232(3) 0.0278(16) Uani 1 1 d . . . . .
C325 C 1.2199(4) 0.32109(19) 1.2739(4) 0.0353(19) Uani 1 1 d . . . . .
H325 H 1.265002 0.320481 1.248628 0.042 Uiso 1 1 calc R U . . .
C323 C 1.1031(5) 0.36010(18) 1.1449(4) 0.0336(18) Uani 1 1 d . . . . .
H32A H 1.049808 0.358435 1.128796 0.040 Uiso 1 1 calc R U . . .
H32B H 1.101759 0.369711 1.186829 0.040 Uiso 1 1 calc R U . . .
C239 C 0.4104(4) 0.3431(2) 0.7362(4) 0.0351(19) Uani 1 1 d . . . . .
H239 H 0.374292 0.357730 0.733795 0.042 Uiso 1 1 calc R U . . .
C162 C 0.1408(4) 0.58491(18) -0.0456(4) 0.0307(17) Uani 1 1 d . . . . .
C78 C -0.3828(4) 0.64344(19) -0.3671(4) 0.0272(18) Uani 1 1 d . . . . .
H78A H -0.377171 0.662280 -0.384512 0.033 Uiso 1 1 calc R U . . .
H78B H -0.343080 0.641194 -0.333268 0.033 Uiso 1 1 calc R U . . .
C35 C -0.1318(4) 0.58375(16) -0.4613(3) 0.0249(15) Uani 1 1 d . . . . .
C305 C 1.2951(4) 0.41330(17) 0.9663(4) 0.0309(17) Uani 1 1 d . . . . .
C167 C 0.1357(4) 0.56154(18) -0.0071(4) 0.0358(19) Uani 1 1 d . . . . .
H167 H 0.128077 0.563763 0.037754 0.043 Uiso 1 1 calc R U . . .
C47 C -0.3201(4) 0.64030(17) -0.6425(4) 0.0306(17) Uani 1 1 d . . . . .
H47A H -0.323033 0.630915 -0.684668 0.037 Uiso 1 1 calc R U . . .
H47B H -0.373007 0.642566 -0.626421 0.037 Uiso 1 1 calc R U . . .
C199 C 0.8562(4) 0.36189(16) 0.5009(3) 0.0256(15) Uani 1 1 d . . . . .
C252 C 0.6168(4) 0.41530(17) 0.3388(3) 0.0277(16) Uani 1 1 d . . . . .
C281 C 1.2083(4) 0.30790(17) 0.8186(4) 0.0268(17) Uani 1 1 d . . . . .
C179 C 0.0014(5) 0.6698(2) -0.2936(4) 0.042(2) Uani 1 1 d . . . . .
H179 H -0.030339 0.665568 -0.329533 0.050 Uiso 1 1 calc R U . . .
C70 C -0.5854(5) 0.60312(19) -0.4848(4) 0.039(2) Uani 1 1 d . . . . .
H70 H -0.626674 0.591881 -0.471013 0.047 Uiso 1 1 calc R U . . .
C55 C -0.1685(5) 0.60207(19) -0.6888(3) 0.0353(19) Uani 1 1 d . . . . .
H55 H -0.210270 0.591172 -0.703615 0.042 Uiso 1 1 calc R U . . .
C96 C 0.3338(4) 0.61916(17) -0.0942(3) 0.0255(9) Uani 1 1 d . . . . .
C92 C 0.2831(4) 0.63856(17) -0.1911(3) 0.0255(9) Uani 1 1 d . . . . .
H92 H 0.254088 0.652351 -0.212569 0.031 Uiso 1 1 calc R U . . .
C130 C 0.3301(5) 0.56378(17) -0.0030(4) 0.0336(18) Uani 1 1 d . . . . .
H130 H 0.288303 0.566449 -0.031804 0.040 Uiso 1 1 calc R U . . .
C240 C 0.3823(5) 0.33265(17) 0.5694(3) 0.0312(17) Uani 1 1 d . . . . .
C109 C 0.4377(4) 0.63929(17) -0.0024(3) 0.0286(16) Uani 1 1 d . . . . .
C283 C 1.1688(5) 0.26014(18) 0.8329(4) 0.0337(18) Uani 1 1 d . . . . .
H283 H 1.148891 0.246168 0.859977 0.040 Uiso 1 1 calc R U . . .
C355 C 0.8833(5) 0.33346(18) 0.8729(4) 0.0328(18) Uani 1 1 d . . . . .
C293 C 1.4415(4) 0.32223(19) 0.9618(4) 0.0336(18) Uani 1 1 d . . . . .
H293 H 1.450083 0.304106 0.977296 0.040 Uiso 1 1 calc R U . . .
C298 C 1.3123(4) 0.28896(17) 0.9949(4) 0.0270(16) Uani 1 1 d . . . . .
C102 C 0.3127(4) 0.69957(19) -0.1864(4) 0.0339(18) Uani 1 1 d . . . . .
H102 H 0.335564 0.686044 -0.213091 0.041 Uiso 1 1 calc R U . . .
C119 C 0.3793(4) 0.7156(2) 0.1174(4) 0.0342(19) Uani 1 1 d . . . . .
H119 H 0.366555 0.700842 0.145271 0.041 Uiso 1 1 calc R U . . .
C45 C -0.4233(5) 0.55748(19) -0.6130(4) 0.039(2) Uani 1 1 d . . . . .
H45 H -0.476771 0.556476 -0.621922 0.047 Uiso 1 1 calc R U . . .
C105 C 0.2490(5) 0.74086(19) -0.1105(4) 0.037(2) Uani 1 1 d . . . . .
H105 H 0.227279 0.754716 -0.084116 0.044 Uiso 1 1 calc R U . . .
C285 C 1.2236(5) 0.27454(19) 0.7325(4) 0.040(2) Uani 1 1 d . . . . .
H285 H 1.239370 0.270542 0.689961 0.048 Uiso 1 1 calc R U . . .
C3 C -0.2112(4) 0.63741(17) -0.2522(3) 0.0249(16) Uani 1 1 d . . . . .
H3 H -0.238356 0.651628 -0.230770 0.030 Uiso 1 1 calc R U . . .
C16 C -0.1811(5) 0.69792(18) -0.2560(4) 0.0342(18) Uani 1 1 d . . . . .
H16 H -0.157741 0.684283 -0.229668 0.041 Uiso 1 1 calc R U . . .
C299 C 1.3350(4) 0.26712(18) 0.9558(4) 0.0260(17) Uani 1 1 d . . . . .
C118 C 0.3928(4) 0.71040(16) 0.0526(4) 0.0278(16) Uani 1 1 d . . . . .
C216 C 0.8471(4) 0.42005(18) 0.4347(4) 0.0321(18) Uani 1 1 d . . . . .
H216 H 0.877376 0.405399 0.418394 0.039 Uiso 1 1 calc R U . . .
C85 C -0.4600(5) 0.66187(18) -0.2554(4) 0.0350(19) Uani 1 1 d . . . . .
C59 C -0.1146(4) 0.63349(18) -0.6119(3) 0.0300(17) Uani 1 1 d . . . . .
H59 H -0.119264 0.644051 -0.573779 0.036 Uiso 1 1 calc R U . . .
C343 C 1.0679(4) 0.4168(2) 0.8261(4) 0.0354(19) Uani 1 1 d . . . . .
H343 H 1.071437 0.400877 0.799904 0.042 Uiso 1 1 calc R U . . .
C322 C 1.1681(5) 0.43826(19) 1.0941(4) 0.039(2) Uani 1 1 d . . . . .
H322 H 1.221627 0.435847 1.087855 0.047 Uiso 1 1 calc R U . . .
C14 C -0.2241(5) 0.74539(19) -0.2691(4) 0.041(2) Uani 1 1 d . . . . .
H14 H -0.232029 0.763086 -0.251000 0.049 Uiso 1 1 calc R U . . .
C183 C 0.7760(4) 0.40521(17) 0.6273(3) 0.0282(16) Uani 1 1 d . . . . .
H183 H 0.799268 0.420038 0.605003 0.034 Uiso 1 1 calc R U . . .
C178 C 0.0523(5) 0.6912(2) -0.2980(4) 0.037(2) Uani 1 1 d . . . . .
H178 H 0.056016 0.701593 -0.336466 0.045 Uiso 1 1 calc R U . . .
C185 C 0.7249(4) 0.38609(18) 0.7226(3) 0.0303(18) Uani 1 1 d . . . . .
H185 H 0.709469 0.388014 0.766063 0.036 Uiso 1 1 calc R U . . .
C184 C 0.7651(4) 0.40793(17) 0.6928(3) 0.0280(16) Uani 1 1 d . . . . .
C150 C 0.1463(5) 0.69891(19) 0.2009(3) 0.0328(18) Uani 1 1 d . . . . .
C72 C -0.3614(4) 0.58554(16) -0.3911(3) 0.0262(16) Uani 1 1 d . . . . .
C125 C 0.3736(4) 0.58648(17) 0.0197(3) 0.0273(16) Uani 1 1 d . . . . .
C39 C -0.1587(4) 0.53470(17) -0.4557(4) 0.0321(18) Uani 1 1 d . . . . .
H39 H -0.189192 0.520051 -0.439761 0.038 Uiso 1 1 calc R U . . .
C2 C -0.1930(4) 0.64102(17) -0.3172(3) 0.0244(15) Uani 1 1 d . . . . .
C208 C 0.8133(4) 0.29039(17) 0.4476(3) 0.0270(16) Uani 1 1 d . . . . .
C7 C -0.1234(5) 0.56646(19) -0.2099(4) 0.0358(19) Uani 1 1 d . . . . .
C30 C -0.0772(4) 0.75696(18) -0.4833(4) 0.0362(19) Uani 1 1 d . . . . .
H30 H -0.063466 0.771985 -0.456388 0.043 Uiso 1 1 calc R U . . .
C218 C 0.8158(5) 0.46851(19) 0.4353(4) 0.041(2) Uani 1 1 d . . . . .
H218 H 0.824455 0.486638 0.419941 0.049 Uiso 1 1 calc R U . . .
C349 C 0.9579(4) 0.33885(17) 0.7573(4) 0.0297(17) Uani 1 1 d . . . . .
C232 C 0.5489(4) 0.43737(18) 0.5139(4) 0.0346(18) Uani 1 1 d . . . . .
H232 H 0.545050 0.436051 0.468509 0.042 Uiso 1 1 calc R U . . .
C67 C -0.4667(5) 0.63700(17) -0.5225(4) 0.0344(18) Uani 1 1 d . . . . .
H67 H -0.425976 0.648856 -0.534773 0.041 Uiso 1 1 calc R U . . .
C13 C -0.2479(5) 0.73948(18) -0.3322(4) 0.0346(18) Uani 1 1 d . . . . .
H13 H -0.269298 0.753386 -0.358844 0.042 Uiso 1 1 calc R U . . .
C101 C 0.2873(4) 0.69209(16) -0.1246(3) 0.0271(16) Uani 1 1 d . . . . .
C311 C 1.2522(5) 0.3808(2) 1.1319(4) 0.0423(9) Uani 1 1 d . . . . .
C23 C 0.0231(4) 0.67445(18) -0.4642(3) 0.0290(17) Uani 1 1 d . . . . .
H23 H 0.032235 0.692429 -0.480283 0.035 Uiso 1 1 calc R U . . .
C196 C 0.7352(5) 0.30162(18) 0.6856(4) 0.0323(17) Uani 1 1 d . . . . .
H196 H 0.760332 0.315023 0.711399 0.039 Uiso 1 1 calc R U . . .
C71 C -0.5154(4) 0.60108(18) -0.4549(4) 0.0330(18) Uani 1 1 d . . . . .
H71 H -0.508062 0.587989 -0.421605 0.040 Uiso 1 1 calc R U . . .
C166 C 0.1412(5) 0.5355(2) -0.0316(4) 0.042(2) Uani 1 1 d . . . . .
H166 H 0.137394 0.519964 -0.004196 0.051 Uiso 1 1 calc R U . . .
C42 C -0.2682(5) 0.56106(18) -0.5856(4) 0.0337(18) Uani 1 1 d . . . . .
H42 H -0.215031 0.562234 -0.575938 0.040 Uiso 1 1 calc R U . . .
C113 C 0.5213(4) 0.6774(2) 0.0210(4) 0.0302(18) Uani 1 1 d . . . . .
H113 H 0.529780 0.695455 0.037214 0.036 Uiso 1 1 calc R U . . .
C310 C 1.3527(4) 0.41564(19) 1.0118(4) 0.0364(19) Uani 1 1 d . . . . .
H310 H 1.379281 0.399684 1.026043 0.044 Uiso 1 1 calc R U . . .
C187 C 0.7960(5) 0.43321(19) 0.7288(4) 0.0373(19) Uani 1 1 d . . . . .
C104 C 0.2721(5) 0.7469(2) -0.1724(4) 0.040(2) Uani 1 1 d . . . . .
H104 H 0.265622 0.764909 -0.189595 0.048 Uiso 1 1 calc R U . . .
C286 C 1.2337(5) 0.30125(19) 0.7562(4) 0.0363(19) Uani 1 1 d . . . . .
H286 H 1.257466 0.314879 0.730442 0.044 Uiso 1 1 calc R U . . .
C54 C -0.1748(4) 0.61684(18) -0.6321(3) 0.0301(17) Uani 1 1 d . . . . .
C75 C -0.3541(5) 0.5331(2) -0.3357(5) 0.045(2) Uani 1 1 d . . . . .
H75 H -0.351702 0.515324 -0.316861 0.054 Uiso 1 1 calc R U . . .
C175 C 0.0387(5) 0.6604(2) -0.1869(4) 0.042(2) Uani 1 1 d . . . . .
C202 C 1.0024(4) 0.33941(18) 0.4984(4) 0.0315(17) Uani 1 1 d . . . . .
H202 H 1.052335 0.331662 0.495770 0.038 Uiso 1 1 calc R U . . .
C233 C 0.5362(5) 0.35561(19) 0.5729(4) 0.0347(19) Uani 1 1 d . . . . .
H23A H 0.540866 0.336868 0.554720 0.042 Uiso 1 1 calc R U . . .
H23B H 0.575922 0.357420 0.606836 0.042 Uiso 1 1 calc R U . . .
C235 C 0.5120(5) 0.3175(2) 0.6891(4) 0.041(2) Uani 1 1 d . . . . .
H235 H 0.544953 0.313815 0.653958 0.049 Uiso 1 1 calc R U . . .
C165 C 0.1522(5) 0.5321(2) -0.0967(5) 0.050(3) Uani 1 1 d . . . . .
H165 H 0.156554 0.514157 -0.114421 0.061 Uiso 1 1 calc R U . . .
C155 C 0.0688(5) 0.6925(2) 0.2073(4) 0.040(2) Uani 1 1 d . . . . .
H155 H 0.053256 0.674044 0.214984 0.048 Uiso 1 1 calc R U . . .
C15 C -0.1887(5) 0.7247(2) -0.2342(4) 0.040(2) Uani 1 1 d . . . . .
H15 H -0.168494 0.729092 -0.192970 0.048 Uiso 1 1 calc R U . . .
C76 C -0.3466(5) 0.5562(2) -0.2994(4) 0.041(2) Uani 1 1 d . . . . .
H76 H -0.338472 0.554158 -0.254458 0.049 Uiso 1 1 calc R U . . .
C253 C 0.6617(5) 0.43852(17) 0.3450(4) 0.0353(18) Uani 1 1 d . . . . .
H253 H 0.715041 0.436764 0.353657 0.042 Uiso 1 1 calc R U . . .
C136 C 0.3439(5) 0.60382(19) 0.2459(4) 0.040(2) Uani 1 1 d . . . . .
H136 H 0.305838 0.591264 0.260149 0.048 Uiso 1 1 calc R U . . .
C177 C 0.0974(5) 0.6973(2) -0.2466(4) 0.050(3) Uani 1 1 d . . . . .
H177 H 0.134266 0.711623 -0.249239 0.060 Uiso 1 1 calc R U . . .
C22 C 0.0845(4) 0.65844(17) -0.4455(3) 0.0277(17) Uani 1 1 d . . . . .
H22 H 0.134436 0.666151 -0.448106 0.033 Uiso 1 1 calc R U . . .
C1 C -0.1631(4) 0.61730(17) -0.3479(3) 0.0258(15) Uani 1 1 d . . . . .
C43 C -0.3049(6) 0.5357(2) -0.5865(4) 0.044(2) Uani 1 1 d . . . . .
H43 H -0.276230 0.519421 -0.577908 0.053 Uiso 1 1 calc R U . . .
C36 C -0.0746(4) 0.57783(18) -0.5059(4) 0.0308(17) Uani 1 1 d . . . . .
H36 H -0.046047 0.592467 -0.524208 0.037 Uiso 1 1 calc R U . . .
C291 C 1.4952(4) 0.36430(19) 0.9191(4) 0.0362(19) Uani 1 1 d . . . . .
C82 C -0.6360(5) 0.7043(2) -0.4294(5) 0.046(2) Uani 1 1 d . . . . .
H82 H -0.670413 0.716846 -0.449351 0.056 Uiso 1 1 calc R U . . .
C302 C 1.3023(5) 0.2577(2) 1.0844(4) 0.043(2) Uani 1 1 d . . . . .
H302 H 1.291066 0.254581 1.128321 0.051 Uiso 1 1 calc R U . . .
C228 C 0.5658(4) 0.4163(2) 0.6166(4) 0.036(2) Uani 1 1 d . . . . .
H228 H 0.572748 0.400409 0.642385 0.043 Uiso 1 1 calc R U . . .
C272 C 1.2551(4) 0.38137(17) 0.8515(3) 0.0275(15) Uani 1 1 d . . . . .
C219 C 0.7587(6) 0.4633(2) 0.4796(5) 0.044(2) Uani 1 1 d . . . . .
H219 H 0.729078 0.478120 0.495759 0.053 Uiso 1 1 calc R U . . .
C300 C 1.3391(4) 0.24055(17) 0.9808(4) 0.0307(17) Uani 1 1 d . . . . .
H300 H 1.352298 0.225585 0.953696 0.037 Uiso 1 1 calc R U . . .
C60 C -0.2694(4) 0.67537(18) -0.7416(4) 0.0327(18) Uani 1 1 d . . . . .
C271 C 1.2234(4) 0.35808(17) 0.8173(3) 0.0275(15) Uani 1 1 d . . . . .
C315 C 1.3781(5) 0.3605(2) 1.1456(4) 0.0423(9) Uani 1 1 d . . . . .
H315 H 1.416977 0.348631 1.129809 0.051 Uiso 1 1 calc R U . . .
C265 C 0.5624(4) 0.30127(18) 0.2978(4) 0.0327(18) Uani 1 1 d . . . . .
C201 C 0.9944(4) 0.36580(18) 0.5205(3) 0.0287(17) Uani 1 1 d . . . . .
C58 C -0.0469(5) 0.6347(2) -0.6477(4) 0.0431(12) Uani 1 1 d . . . . .
H58 H -0.005429 0.646041 -0.633996 0.052 Uiso 1 1 calc R U . . .
C292 C 1.5034(4) 0.33800(19) 0.9431(4) 0.0349(19) Uani 1 1 d . . . . .
H292 H 1.553487 0.330439 0.946823 0.042 Uiso 1 1 calc R U . . .
C74 C -0.3655(5) 0.5364(2) -0.4021(5) 0.043(2) Uani 1 1 d . . . . .
H74 H -0.371083 0.520612 -0.428594 0.052 Uiso 1 1 calc R U . . .
C107 C 0.1974(7) 0.72438(19) 0.0162(5) 0.050(3) Uani 1 1 d . . . . .
H10A H 0.186966 0.715180 0.057136 0.074 Uiso 1 1 calc R U . . .
H10B H 0.148847 0.729519 -0.004432 0.074 Uiso 1 1 calc R U . . .
H10C H 0.228084 0.740951 0.024146 0.074 Uiso 1 1 calc R U . . .
C352 C 0.9703(5) 0.3080(2) 0.6454(4) 0.040(2) Uani 1 1 d . . . . .
H352 H 0.975309 0.297692 0.606939 0.048 Uiso 1 1 calc R U . . .
C144 C 0.2311(5) 0.67575(18) 0.3018(4) 0.0326(18) Uani 1 1 d . . . . .
C87 C -0.5026(4) 0.6737(2) -0.1493(4) 0.040(2) Uani 1 1 d . . . . .
H87 H -0.536944 0.670846 -0.114711 0.048 Uiso 1 1 calc R U . . .
C317 C 1.1210(5) 0.41485(18) 1.1021(3) 0.0331(18) Uani 1 1 d . . . . .
C341 C 0.9534(4) 0.3649(2) 1.0253(4) 0.0381(19) Uani 1 1 d . . . . .
H341 H 0.992054 0.352129 1.037387 0.046 Uiso 1 1 calc R U . . .
C149 C 0.3018(5) 0.67935(18) 0.3303(4) 0.0339(18) Uani 1 1 d . . . . .
H149 H 0.346299 0.680935 0.304412 0.041 Uiso 1 1 calc R U . . .
C138 C 0.2456(5) 0.56220(18) 0.1483(4) 0.0356(19) Uani 1 1 d . . . . .
H138 H 0.297378 0.564392 0.135240 0.043 Uiso 1 1 calc R U . . .
C172 C -0.1364(6) 0.7041(2) -0.0108(5) 0.053(3) Uani 1 1 d . . . . .
H172 H -0.171795 0.716308 0.008713 0.064 Uiso 1 1 calc R U . . .
C66 C -0.4546(4) 0.61812(18) -0.4731(3) 0.0313(17) Uani 1 1 d . . . . .
C257 C 0.5386(5) 0.41860(18) 0.3282(4) 0.0343(18) Uani 1 1 d . . . . .
H257 H 0.506779 0.402765 0.325397 0.041 Uiso 1 1 calc R U . . .
C274 C 1.2629(4) 0.40757(19) 0.7499(4) 0.0322(18) Uani 1 1 d . . . . .
C44 C -0.3832(5) 0.53371(19) -0.5999(4) 0.042(2) Uani 1 1 d . . . . .
H44 H -0.408231 0.516356 -0.600033 0.050 Uiso 1 1 calc R U . . .
C135 C 0.4089(6) 0.6068(2) 0.2793(5) 0.057(3) Uani 1 1 d . . . . .
H135 H 0.415892 0.596283 0.317240 0.068 Uiso 1 1 calc R U . . .
C246 C 0.7472(4) 0.38156(18) 0.3103(3) 0.0300(17) Uani 1 1 d . . . . .
C158 C -0.0831(5) 0.6018(2) 0.0447(4) 0.047(2) Uani 1 1 d . . . . .
H158 H -0.124287 0.590608 0.029962 0.056 Uiso 1 1 calc R U . . .
C31 C -0.0916(5) 0.76148(19) -0.5474(4) 0.041(2) Uani 1 1 d . . . . .
H31 H -0.087021 0.779483 -0.564711 0.050 Uiso 1 1 calc R U . . .
C303 C 1.2972(5) 0.28360(19) 1.0595(4) 0.0336(19) Uani 1 1 d . . . . .
H303 H 1.282936 0.298377 1.086849 0.040 Uiso 1 1 calc R U . . .
C260 C 0.7199(5) 0.3229(2) 0.1711(4) 0.041(2) Uani 1 1 d . . . . .
H260 H 0.764630 0.322809 0.197315 0.049 Uiso 1 1 calc R U . . .
C24 C 0.1435(4) 0.61368(18) -0.4008(4) 0.0314(18) Uani 1 1 d . . . . .
C191 C 0.7097(4) 0.30884(17) 0.6243(4) 0.0313(17) Uani 1 1 d . . . . .
C270 C 0.5832(6) 0.2738(2) 0.3104(4) 0.043(2) Uani 1 1 d . . . . .
H270 H 0.636027 0.269477 0.315715 0.052 Uiso 1 1 calc R U . . .
C327 C 1.1622(5) 0.3210(2) 1.3782(4) 0.039(2) Uani 1 1 d . . . . .
H327 H 1.166662 0.319578 1.423565 0.047 Uiso 1 1 calc R U . . .
C350 C 0.9128(4) 0.3440(2) 0.7046(4) 0.038(2) Uani 1 1 d . . . . .
H350 H 0.877224 0.358839 0.706171 0.045 Uiso 1 1 calc R U . . .
C231 C 0.5465(5) 0.46313(19) 0.5425(4) 0.041(2) Uani 1 1 d . . . . .
H231 H 0.539051 0.479145 0.517100 0.049 Uiso 1 1 calc R U . . .
C340 C 0.8858(5) 0.3650(2) 1.0577(4) 0.049(2) Uani 1 1 d . . . . .
H340 H 0.879006 0.353041 1.093259 0.059 Uiso 1 1 calc R U . . .
C258 C 0.6007(4) 0.36020(17) 0.2977(3) 0.0307(17) Uani 1 1 d . . . . .
H25D H 0.598942 0.369607 0.255572 0.037 Uiso 1 1 calc R U . . .
H25E H 0.547461 0.358356 0.313345 0.037 Uiso 1 1 calc R U . . .
C84 C -0.6108(5) 0.6696(2) -0.3521(5) 0.045(2) Uani 1 1 d . . . . .
H84 H -0.628541 0.657920 -0.318817 0.055 Uiso 1 1 calc R U . . .
C194 C 0.6919(5) 0.25474(19) 0.6734(4) 0.040(2) Uani 1 1 d . . . . .
H194 H 0.685450 0.236793 0.690554 0.048 Uiso 1 1 calc R U . . .
C56 C -0.1014(5) 0.6032(2) -0.7238(4) 0.0431(12) Uani 1 1 d . . . . .
H56 H -0.097098 0.592799 -0.762237 0.052 Uiso 1 1 calc R U . . .
C209 C 0.7986(5) 0.28482(19) 0.3822(4) 0.039(2) Uani 1 1 d . . . . .
H209 H 0.783985 0.299442 0.354406 0.047 Uiso 1 1 calc R U . . .
C347 C 1.0582(5) 0.43761(19) 0.9295(4) 0.038(2) Uani 1 1 d . . . . .
H347 H 1.054687 0.436073 0.974871 0.046 Uiso 1 1 calc R U . . .
C73 C -0.3689(4) 0.56199(17) -0.4293(4) 0.0317(17) Uani 1 1 d . . . . .
H73 H -0.376284 0.563783 -0.474320 0.038 Uiso 1 1 calc R U . . .
C348 C 1.0353(5) 0.35589(19) 0.8696(4) 0.0369(18) Uani 1 1 d . . . . .
H34D H 1.075088 0.357137 0.835997 0.044 Uiso 1 1 calc R U . . .
H34E H 1.038592 0.337185 0.888222 0.044 Uiso 1 1 calc R U . . .
C215 C 0.7898(4) 0.41482(16) 0.4795(3) 0.0267(17) Uani 1 1 d . . . . .
C314 C 1.3900(5) 0.37586(19) 1.2002(4) 0.0423(9) Uani 1 1 d . . . . .
H314 H 1.437658 0.374649 1.222500 0.051 Uiso 1 1 calc R U . . .
C50 C -0.4858(6) 0.7140(2) -0.6423(5) 0.051(2) Uani 1 1 d . . . . .
H50 H -0.538817 0.709637 -0.645351 0.061 Uiso 1 1 calc R U . . .
C326 C 1.2261(5) 0.3194(2) 1.3401(4) 0.045(2) Uani 1 1 d . . . . .
H326 H 1.275183 0.317081 1.359453 0.053 Uiso 1 1 calc R U . . .
C173 C -0.0639(7) 0.7015(2) 0.0138(5) 0.056(3) Uani 1 1 d . . . . .
H173 H -0.048180 0.711697 0.050546 0.067 Uiso 1 1 calc R U . . .
C51 C -0.4640(5) 0.7416(2) -0.6326(5) 0.047(2) Uani 1 1 d . . . . .
H51 H -0.501120 0.755826 -0.630589 0.056 Uiso 1 1 calc R U . . .
C220 C 0.7443(4) 0.43691(18) 0.5004(4) 0.0316(18) Uani 1 1 d . . . . .
H220 H 0.703192 0.433613 0.529194 0.038 Uiso 1 1 calc R U . . .
C195 C 0.7246(5) 0.27504(19) 0.7098(4) 0.0384(19) Uani 1 1 d . . . . .
H195 H 0.740503 0.271015 0.752512 0.046 Uiso 1 1 calc R U . . .
C245 C 0.4045(5) 0.31539(19) 0.5188(4) 0.041(2) Uani 1 1 d . . . . .
H245 H 0.455981 0.316174 0.504265 0.049 Uiso 1 1 calc R U . . .
C20 C 0.0019(3) 0.62179(17) -0.4216(3) 0.0250(16) Uani 1 1 d . . . . .
H20 H -0.006182 0.603682 -0.405865 0.030 Uiso 1 1 calc R U . . .
C164 C 0.1570(5) 0.5549(2) -0.1358(4) 0.047(2) Uani 1 1 d . . . . .
H164 H 0.164224 0.552370 -0.180568 0.057 Uiso 1 1 calc R U . . .
C90 C -0.4037(5) 0.68232(19) -0.2496(4) 0.039(2) Uani 1 1 d . . . . .
H90 H -0.369730 0.685614 -0.284239 0.047 Uiso 1 1 calc R U . . .
C53 C -0.3327(5) 0.72594(18) -0.6303(4) 0.0334(18) Uani 1 1 d . . . . .
H53 H -0.279744 0.730111 -0.625533 0.040 Uiso 1 1 calc R U . . .
C223 C 0.3823(5) 0.3627(2) 0.3860(4) 0.052(3) Uani 1 1 d . . . . .
H223 H 0.375574 0.350758 0.350345 0.062 Uiso 1 1 calc R U . . .
C204 C 1.0619(5) 0.3838(2) 0.5454(4) 0.039(2) Uani 1 1 d . . . . .
C142 C 0.1256(6) 0.5817(2) 0.1761(4) 0.044(2) Uani 1 1 d . . . . .
H142 H 0.093779 0.597335 0.182392 0.053 Uiso 1 1 calc R U . . .
C238 C 0.4152(5) 0.3273(2) 0.7913(4) 0.042(2) Uani 1 1 d . . . . .
H238 H 0.380682 0.330344 0.825706 0.050 Uiso 1 1 calc R U . . .
C330 C 1.0641(4) 0.30149(18) 1.1430(4) 0.0328(18) Uani 1 1 d . . . . .
C275 C 1.2225(4) 0.38634(19) 0.7207(4) 0.033(2) Uani 1 1 d . . . . .
H275 H 1.206471 0.388336 0.677269 0.039 Uiso 1 1 calc R U . . .
C34 C -0.0474(6) 0.7469(2) -0.3527(5) 0.048(2) Uani 1 1 d . . . . .
H34A H 0.002456 0.754247 -0.365846 0.073 Uiso 1 1 calc R U . . .
H34B H -0.043929 0.740232 -0.308423 0.073 Uiso 1 1 calc R U . . .
H34C H -0.086115 0.761520 -0.355438 0.073 Uiso 1 1 calc R U . . .
C126 C 0.4314(5) 0.58202(17) 0.0643(4) 0.0334(18) Uani 1 1 d . . . . .
H126 H 0.458385 0.597282 0.081877 0.040 Uiso 1 1 calc R U . . .
C237 C 0.4704(5) 0.3070(2) 0.7960(4) 0.042(2) Uani 1 1 d . . . . .
H237 H 0.474861 0.296360 0.834159 0.050 Uiso 1 1 calc R U . . .
C148 C 0.3086(5) 0.68068(19) 0.3978(4) 0.039(2) Uani 1 1 d . . . . .
H148 H 0.357097 0.683580 0.417734 0.047 Uiso 1 1 calc R U . . .
C151 C 0.1655(5) 0.7255(2) 0.1886(4) 0.041(2) Uani 1 1 d . . . . .
H151 H 0.218325 0.729801 0.183841 0.049 Uiso 1 1 calc R U . . .
C52 C -0.3861(5) 0.7472(2) -0.6260(4) 0.042(2) Uani 1 1 d . . . . .
H52 H -0.369344 0.765542 -0.618491 0.050 Uiso 1 1 calc R U . . .
C97 C 0.3783(4) 0.56883(18) -0.2315(3) 0.0315(17) Uani 1 1 d . . . . .
C176 C 0.0890(6) 0.6819(2) -0.1883(4) 0.048(2) Uani 1 1 d . . . . .
H176 H 0.118117 0.686557 -0.151129 0.058 Uiso 1 1 calc R U . . .
C139 C 0.2160(6) 0.53587(19) 0.1550(4) 0.046(2) Uani 1 1 d . . . . .
H139 H 0.247294 0.520339 0.146281 0.055 Uiso 1 1 calc R U . . .
C62 C -0.1917(5) 0.6788(2) -0.8369(4) 0.042(2) Uani 1 1 d . . . . .
H62 H -0.142768 0.680930 -0.855962 0.051 Uiso 1 1 calc R U . . .
C17 C -0.3003(6) 0.72300(18) -0.4590(4) 0.043(2) Uani 1 1 d . . . . .
H17A H -0.267465 0.738781 -0.469060 0.064 Uiso 1 1 calc R U . . .
H17B H -0.346935 0.729449 -0.437804 0.064 Uiso 1 1 calc R U . . .
H17C H -0.314101 0.713393 -0.498817 0.064 Uiso 1 1 calc R U . . .
C127 C 0.4507(5) 0.5556(2) 0.0838(4) 0.047(2) Uani 1 1 d . . . . .
H127 H 0.491482 0.552697 0.113421 0.056 Uiso 1 1 calc R U . . .
C333 C 0.9536(5) 0.2602(2) 1.1295(5) 0.050(2) Uani 1 1 d . . . . .
H333 H 0.916001 0.246131 1.126048 0.060 Uiso 1 1 calc R U . . .
C247 C 0.8079(4) 0.36559(19) 0.3317(4) 0.0334(18) Uani 1 1 d . . . . .
H247 H 0.802493 0.355664 0.370729 0.040 Uiso 1 1 calc R U . . .
C236 C 0.5188(6) 0.3021(2) 0.7455(4) 0.046(2) Uani 1 1 d . . . . .
H236 H 0.557032 0.288234 0.748941 0.055 Uiso 1 1 calc R U . . .
C88 C -0.4478(4) 0.6936(2) -0.1441(4) 0.037(2) Uani 1 1 d . . . . .
H88 H -0.444398 0.704496 -0.106325 0.045 Uiso 1 1 calc R U . . .
C32 C -0.1128(5) 0.7396(2) -0.5869(4) 0.043(2) Uani 1 1 d . . . . .
H32 H -0.123487 0.742672 -0.631101 0.052 Uiso 1 1 calc R U . . .
C114 C 0.6420(5) 0.6172(3) -0.0472(5) 0.0570(14) Uani 1 1 d . . . . .
C180 C -0.0051(5) 0.6546(2) -0.2394(4) 0.041(2) Uani 1 1 d . . . . .
H180 H -0.040397 0.639692 -0.238111 0.049 Uiso 1 1 calc R U . . .
C121 C 0.4053(5) 0.76391(19) 0.1022(4) 0.039(2) Uani 1 1 d . . . . .
H121 H 0.408987 0.782064 0.118908 0.047 Uiso 1 1 calc R U . . .
C304 C 1.3712(5) 0.2514(2) 0.8514(4) 0.041(2) Uani 1 1 d . . . . .
H30A H 1.377059 0.258399 0.807644 0.061 Uiso 1 1 calc R U . . .
H30B H 1.331078 0.237248 0.851963 0.061 Uiso 1 1 calc R U . . .
H30C H 1.419795 0.243342 0.866089 0.061 Uiso 1 1 calc R U . . .
C241 C 0.3052(5) 0.3298(2) 0.5899(4) 0.041(2) Uani 1 1 d . . . . .
H241 H 0.286952 0.341293 0.623423 0.049 Uiso 1 1 calc R U . . .
C48 C -0.3543(5) 0.69908(19) -0.6413(4) 0.0355(19) Uani 1 1 d . . . . .
C49 C -0.4333(5) 0.6932(2) -0.6476(5) 0.046(2) Uani 1 1 d . . . . .
H49 H -0.449962 0.674905 -0.655381 0.055 Uiso 1 1 calc R U . . .
C80 C -0.5110(6) 0.6839(2) -0.4220(4) 0.047(2) Uani 1 1 d . . . . .
H80 H -0.459679 0.682869 -0.436795 0.057 Uiso 1 1 calc R U . . .
C89 C -0.3970(5) 0.6977(2) -0.1940(4) 0.041(2) Uani 1 1 d . . . . .
H89 H -0.357697 0.711185 -0.190102 0.049 Uiso 1 1 calc R U . . .
C264 C 0.5860(4) 0.3250(2) 0.1587(4) 0.048(3) Uani 1 1 d . . . . .
H264 H 0.536399 0.326373 0.177134 0.057 Uiso 1 1 calc R U . . .
C360 C 0.8066(4) 0.3302(2) 0.8519(4) 0.044(2) Uani 1 1 d . . . . .
H360 H 0.787613 0.341335 0.817962 0.052 Uiso 1 1 calc R U . . .
C26 C 0.2189(5) 0.6289(2) -0.4011(5) 0.050(2) Uani 1 1 d . . . . .
H26A H 0.229807 0.635215 -0.444798 0.074 Uiso 1 1 calc R U . . .
H26B H 0.259898 0.616517 -0.386625 0.074 Uiso 1 1 calc R U . . .
H26C H 0.215931 0.644737 -0.372248 0.074 Uiso 1 1 calc R U . . .
C329 C 1.0851(5) 0.3254(3) 1.2835(4) 0.053(3) Uani 1 1 d . . . . .
H329 H 1.035697 0.327286 1.264513 0.064 Uiso 1 1 calc R U . . .
C81 C -0.5629(6) 0.7024(2) -0.4509(5) 0.052(2) Uani 1 1 d . . . . .
H81 H -0.546671 0.713578 -0.485683 0.062 Uiso 1 1 calc R U . . .
C99 C 0.3500(6) 0.5421(2) -0.2038(5) 0.058(3) Uani 1 1 d . . . . .
H99A H 0.370688 0.539837 -0.160322 0.087 Uiso 1 1 calc R U . . .
H99B H 0.366924 0.526834 -0.230857 0.087 Uiso 1 1 calc R U . . .
H99C H 0.293796 0.542383 -0.202270 0.087 Uiso 1 1 calc R U . . .
C301 C 1.3240(5) 0.23589(19) 1.0451(4) 0.041(2) Uani 1 1 d . . . . .
H301 H 1.328457 0.217867 1.062387 0.049 Uiso 1 1 calc R U . . .
C112 C 0.5829(4) 0.6619(2) 0.0024(4) 0.035(2) Uani 1 1 d . . . . .
H112 H 0.632646 0.669673 0.006481 0.042 Uiso 1 1 calc R U . . .
C284 C 1.1923(5) 0.2542(2) 0.7682(4) 0.045(2) Uani 1 1 d . . . . .
H284 H 1.185844 0.236292 0.750810 0.054 Uiso 1 1 calc R U . . .
C37 C -0.0590(5) 0.5512(2) -0.5238(4) 0.044(2) Uani 1 1 d . . . . .
H37 H -0.020364 0.547498 -0.554646 0.053 Uiso 1 1 calc R U . . .
C250 C 0.8264(6) 0.3946(2) 0.2196(4) 0.048(2) Uani 1 1 d . . . . .
H250 H 0.832232 0.404457 0.180502 0.058 Uiso 1 1 calc R U . . .
C356 C 0.9055(5) 0.3168(2) 0.9247(4) 0.046(2) Uani 1 1 d . . . . .
H356 H 0.956705 0.317978 0.940317 0.055 Uiso 1 1 calc R U . . .
C110 C 0.5023(4) 0.62510(18) -0.0229(3) 0.0332(18) Uani 1 1 d . . . . .
H110 H 0.494671 0.606971 -0.038771 0.040 Uiso 1 1 calc R U . . .
C157 C -0.0139(4) 0.60043(19) 0.0147(4) 0.0350(11) Uani 1 1 d . . . . .
H157 H -0.006866 0.587831 -0.019631 0.042 Uiso 1 1 calc R U . . .
C27 C 0.1287(5) 0.6040(2) -0.3317(4) 0.045(2) Uani 1 1 d . . . . .
H27A H 0.119382 0.619964 -0.304159 0.067 Uiso 1 1 calc R U . . .
H27B H 0.173546 0.593866 -0.315678 0.067 Uiso 1 1 calc R U . . .
H27C H 0.083692 0.591884 -0.331150 0.067 Uiso 1 1 calc R U . . .
C321 C 1.1385(6) 0.4642(2) 1.0953(5) 0.051(3) Uani 1 1 d . . . . .
H321 H 1.171032 0.479769 1.090424 0.061 Uiso 1 1 calc R U . . .
C273 C 1.2745(4) 0.40508(17) 0.8158(4) 0.0289(17) Uani 1 1 d . . . . .
H273 H 1.296792 0.420183 0.838128 0.035 Uiso 1 1 calc R U . . .
C168 C 0.1158(4) 0.64249(18) -0.0740(4) 0.0312(3) Uani 1 1 d . . . . .
H16A H 0.154219 0.639603 -0.108161 0.037 Uiso 1 1 calc R U . . .
H16B H 0.122929 0.661485 -0.057903 0.037 Uiso 1 1 calc R U . . .
C226 C 0.4048(4) 0.39869(19) 0.4858(4) 0.0352(19) Uani 1 1 d . . . . .
H226 H 0.412443 0.411621 0.519472 0.042 Uiso 1 1 calc R U . . .
C248 C 0.8756(5) 0.3635(2) 0.2988(4) 0.046(2) Uani 1 1 d . . . . .
H248 H 0.915470 0.351986 0.314427 0.056 Uiso 1 1 calc R U . . .
C210 C 0.8049(5) 0.2585(2) 0.3578(4) 0.045(2) Uani 1 1 d . . . . .
H210 H 0.794793 0.255134 0.313653 0.054 Uiso 1 1 calc R U . . .
C103 C 0.3049(5) 0.7262(2) -0.2088(4) 0.038(2) Uani 1 1 d . . . . .
H103 H 0.322750 0.730448 -0.250654 0.046 Uiso 1 1 calc R U . . .
C205 C 1.0461(5) 0.3932(3) 0.6146(5) 0.056(3) Uani 1 1 d . . . . .
H20A H 0.997425 0.403262 0.615887 0.084 Uiso 1 1 calc R U . . .
H20B H 1.087726 0.405242 0.629343 0.084 Uiso 1 1 calc R U . . .
H20C H 1.043074 0.377073 0.642768 0.084 Uiso 1 1 calc R U . . .
C344 C 1.0698(5) 0.4428(2) 0.7978(4) 0.042(2) Uani 1 1 d . . . . .
H344 H 1.074118 0.444492 0.752555 0.050 Uiso 1 1 calc R U . . .
C133 C 0.4554(5) 0.6400(2) 0.2049(4) 0.043(2) Uani 1 1 d . . . . .
H133 H 0.493740 0.652743 0.192175 0.051 Uiso 1 1 calc R U . . .
C83 C -0.6609(5) 0.6884(2) -0.3796(5) 0.051(3) Uani 1 1 d . . . . .
H83 H -0.711757 0.690205 -0.364016 0.061 Uiso 1 1 calc R U . . .
C346 C 1.0606(5) 0.4635(2) 0.9014(5) 0.046(2) Uani 1 1 d . . . . .
H346 H 1.058899 0.479464 0.927550 0.055 Uiso 1 1 calc R U . . .
C211 C 0.8256(4) 0.2373(2) 0.3972(5) 0.047(2) Uani 1 1 d . . . . .
H211 H 0.830100 0.219299 0.380051 0.057 Uiso 1 1 calc R U . . .
C161 C 0.0343(4) 0.6353(2) 0.0841(4) 0.0350(11) Uani 1 1 d . . . . .
H161 H 0.074552 0.647307 0.096913 0.042 Uiso 1 1 calc R U . . .
C306 C 1.2558(5) 0.4363(2) 0.9464(4) 0.037(2) Uani 1 1 d . . . . .
H306 H 1.215782 0.434604 0.915416 0.045 Uiso 1 1 calc R U . . .
C38 C -0.1005(5) 0.52924(18) -0.4962(4) 0.0382(19) Uani 1 1 d . . . . .
H38 H -0.087491 0.510736 -0.506018 0.046 Uiso 1 1 calc R U . . .
C243 C 0.2803(5) 0.2947(2) 0.5109(5) 0.048(2) Uani 1 1 d . . . . .
H243 H 0.245806 0.282051 0.491228 0.058 Uiso 1 1 calc R U . . .
C318 C 1.0440(5) 0.41894(19) 1.1110(4) 0.040(2) Uani 1 1 d . . . . .
H318 H 1.011388 0.403529 1.117419 0.048 Uiso 1 1 calc R U . . .
C57 C -0.0412(5) 0.6192(2) -0.7037(4) 0.0431(12) Uani 1 1 d . . . . .
H57 H 0.004674 0.619642 -0.728007 0.052 Uiso 1 1 calc R U . . .
C63 C -0.2547(5) 0.6769(2) -0.8750(4) 0.044(2) Uani 1 1 d . . . . .
H63 H -0.249683 0.676820 -0.920393 0.053 Uiso 1 1 calc R U . . .
C336 C 0.9674(4) 0.38312(18) 0.9747(3) 0.0298(16) Uani 1 1 d . . . . .
C222 C 0.4516(4) 0.36351(19) 0.4173(4) 0.0346(19) Uani 1 1 d . . . . .
H222 H 0.491376 0.351333 0.404748 0.041 Uiso 1 1 calc R U . . .
C120 C 0.3846(5) 0.74271(19) 0.1420(4) 0.0367(19) Uani 1 1 d . . . . .
H120 H 0.373850 0.746195 0.185882 0.044 Uiso 1 1 calc R U . . .
C156 C 0.0460(4) 0.6172(2) 0.0339(4) 0.0350(11) Uani 1 1 d . . . . .
C69 C -0.5962(4) 0.6213(2) -0.5346(4) 0.042(2) Uani 1 1 d . . . . .
H69 H -0.644446 0.622081 -0.556082 0.051 Uiso 1 1 calc R U . . .
C309 C 1.3721(6) 0.4414(2) 1.0367(5) 0.054(3) Uani 1 1 d . . . . .
H309 H 1.412277 0.443003 1.067530 0.064 Uiso 1 1 calc R U . . .
C255 C 0.5525(5) 0.46737(18) 0.3270(4) 0.041(2) Uani 1 1 d . . . . .
H255 H 0.530972 0.485237 0.322801 0.049 Uiso 1 1 calc R U . . .
C254 C 0.6288(5) 0.46475(19) 0.3385(4) 0.043(2) Uani 1 1 d . . . . .
H254 H 0.660064 0.480693 0.342152 0.051 Uiso 1 1 calc R U . . .
C229 C 0.5648(5) 0.4420(2) 0.6454(4) 0.041(2) Uani 1 1 d . . . . .
H229 H 0.570743 0.443530 0.690619 0.049 Uiso 1 1 calc R U . . .
C163 C 0.1516(5) 0.5813(2) -0.1119(4) 0.039(2) Uani 1 1 d . . . . .
H163 H 0.155086 0.596747 -0.139745 0.047 Uiso 1 1 calc R U . . .
C320 C 1.0585(6) 0.4677(2) 1.1037(4) 0.051(2) Uani 1 1 d . . . . .
H320 H 1.037253 0.485717 1.104439 0.061 Uiso 1 1 calc R U . . .
C242 C 0.2567(5) 0.3111(2) 0.5628(5) 0.048(2) Uani 1 1 d . . . . .
H242 H 0.206208 0.309087 0.579071 0.057 Uiso 1 1 calc R U . . .
C190 C 0.8824(5) 0.4329(2) 0.7267(5) 0.049(2) Uani 1 1 d . . . . .
H19A H 0.901654 0.416418 0.748549 0.074 Uiso 1 1 calc R U . . .
H19B H 0.902547 0.449346 0.748198 0.074 Uiso 1 1 calc R U . . .
H19C H 0.899236 0.432760 0.681866 0.074 Uiso 1 1 calc R U . . .
C146 C 0.1728(5) 0.6743(2) 0.4056(4) 0.049(3) Uani 1 1 d . . . . .
H146 H 0.128162 0.672352 0.431072 0.059 Uiso 1 1 calc R U . . .
C261 C 0.7280(5) 0.3215(2) 0.1040(5) 0.047(2) Uani 1 1 d . . . . .
H261 H 0.777493 0.320107 0.085450 0.057 Uiso 1 1 calc R U . . .
C287 C 1.1158(6) 0.2762(2) 0.9577(4) 0.046(2) Uani 1 1 d . . . . .
H28A H 1.149699 0.261082 0.970864 0.070 Uiso 1 1 calc R U . . .
H28B H 1.071393 0.268719 0.934537 0.070 Uiso 1 1 calc R U . . .
H28C H 1.098353 0.286137 0.995854 0.070 Uiso 1 1 calc R U . . .
C262 C 0.6646(6) 0.3223(2) 0.0663(4) 0.051(3) Uani 1 1 d . . . . .
H262 H 0.669419 0.321728 0.020925 0.061 Uiso 1 1 calc R U . . .
C152 C 0.1123(5) 0.7470(2) 0.1823(4) 0.042(2) Uani 1 1 d . . . . .
H152 H 0.128116 0.765322 0.173361 0.050 Uiso 1 1 calc R U . . .
C351 C 0.9174(5) 0.3284(2) 0.6492(4) 0.044(2) Uani 1 1 d . . . . .
H351 H 0.883672 0.331916 0.614147 0.053 Uiso 1 1 calc R U . . .
C335 C 1.0845(5) 0.2743(2) 1.1293(4) 0.040(2) Uani 1 1 d . . . . .
H335 H 1.136943 0.269632 1.123864 0.048 Uiso 1 1 calc R U . . .
C214 C 0.8689(5) 0.2519(2) 0.5908(4) 0.041(2) Uani 1 1 d . . . . .
H21A H 0.914759 0.242642 0.574423 0.061 Uiso 1 1 calc R U . . .
H21B H 0.826235 0.238793 0.592155 0.061 Uiso 1 1 calc R U . . .
H21C H 0.879312 0.258829 0.634199 0.061 Uiso 1 1 calc R U . . .
C277 C 1.2911(7) 0.4329(3) 0.7149(6) 0.0701(17) Uani 1 1 d . . . . .
C124 C 0.4490(6) 0.7488(2) -0.0907(4) 0.046(2) Uani 1 1 d . . . . .
H12A H 0.455331 0.741881 -0.134520 0.069 Uiso 1 1 calc R U . . .
H12B H 0.497144 0.757079 -0.075810 0.069 Uiso 1 1 calc R U . . .
H12C H 0.408187 0.762644 -0.090066 0.069 Uiso 1 1 calc R U . . .
C154 C 0.0137(6) 0.7136(2) 0.2023(5) 0.051(2) Uani 1 1 d . . . . .
H154 H -0.038952 0.709224 0.207695 0.061 Uiso 1 1 calc R U . . .
C197 C 0.6163(6) 0.2762(2) 0.4841(4) 0.047(2) Uani 1 1 d . . . . .
H19D H 0.593474 0.286486 0.448247 0.070 Uiso 1 1 calc R U . . .
H19E H 0.575740 0.267136 0.508518 0.070 Uiso 1 1 calc R U . . .
H19F H 0.651714 0.262334 0.467296 0.070 Uiso 1 1 calc R U . . .
C145 C 0.1676(5) 0.6737(2) 0.3392(4) 0.043(2) Uani 1 1 d . . . . .
H145 H 0.118597 0.671917 0.319393 0.051 Uiso 1 1 calc R U . . .
C244 C 0.3540(6) 0.2972(2) 0.4891(4) 0.048(2) Uani 1 1 d . . . . .
H244 H 0.370585 0.286476 0.453721 0.058 Uiso 1 1 calc R U . . .
C338 C 0.8376(5) 0.4003(2) 0.9888(5) 0.053(3) Uani 1 1 d . . . . .
H338 H 0.797442 0.412495 0.976402 0.063 Uiso 1 1 calc R U . . .
C339 C 0.8275(5) 0.3824(3) 1.0393(5) 0.057(3) Uani 1 1 d . . . . .
H339 H 0.780067 0.381985 1.061454 0.068 Uiso 1 1 calc R U . . .
C266 C 0.4870(5) 0.3067(2) 0.2931(4) 0.044(2) Uani 1 1 d . . . . .
H266 H 0.470981 0.325137 0.286449 0.052 Uiso 1 1 calc R U . . .
C221 C 0.4642(4) 0.38192(18) 0.4672(3) 0.0304(17) Uani 1 1 d . . . . .
C143 C 0.1855(5) 0.64018(18) 0.2022(4) 0.0336(18) Uani 1 1 d . . . . .
H14A H 0.184949 0.630593 0.244095 0.040 Uiso 1 1 calc R U . . .
H14B H 0.131795 0.641833 0.186879 0.040 Uiso 1 1 calc R U . . .
C111 C 0.5765(4) 0.63501(19) -0.0222(4) 0.0324(19) Uani 1 1 d . . . . .
C159 C -0.0943(5) 0.6193(2) 0.0961(4) 0.048(2) Uani 1 1 d . . . . .
H159 H -0.142265 0.619753 0.117424 0.057 Uiso 1 1 calc R U . . .
C61 C -0.1974(5) 0.67757(19) -0.7685(4) 0.040(2) Uani 1 1 d . . . . .
H61 H -0.152780 0.678272 -0.742205 0.048 Uiso 1 1 calc R U . . .
C249 C 0.8856(6) 0.3784(2) 0.2424(4) 0.052(2) Uani 1 1 d . . . . .
H249 H 0.932627 0.377356 0.219841 0.062 Uiso 1 1 calc R U . . .
C337 C 0.9080(4) 0.4006(2) 0.9557(4) 0.039(2) Uani 1 1 d . . . . .
H337 H 0.914866 0.412632 0.920336 0.047 Uiso 1 1 calc R U . . .
C268 C 0.4547(6) 0.2595(2) 0.3078(5) 0.050(2) Uani 1 1 d . . . . .
H268 H 0.417777 0.245148 0.309568 0.060 Uiso 1 1 calc R U . . .
C319 C 1.0122(6) 0.4457(2) 1.1108(4) 0.049(2) Uani 1 1 d . . . . .
H319 H 0.958513 0.448138 1.115613 0.059 Uiso 1 1 calc R U . . .
C169 C -0.0379(5) 0.6669(2) -0.0694(4) 0.041(2) Uani 1 1 d . . . . .
C129 C 0.3498(5) 0.5377(2) 0.0177(4) 0.045(2) Uani 1 1 d . . . . .
H129 H 0.321109 0.522385 0.002571 0.053 Uiso 1 1 calc R U . . .
C64 C -0.3268(5) 0.6751(3) -0.8472(4) 0.053(3) Uani 1 1 d . . . . .
H64 H -0.371381 0.674541 -0.873640 0.064 Uiso 1 1 calc R U . . .
C269 C 0.5311(6) 0.2533(2) 0.3153(5) 0.046(2) Uani 1 1 d . . . . .
H269 H 0.547064 0.234966 0.323880 0.056 Uiso 1 1 calc R U . . .
C153 C 0.0342(5) 0.7402(2) 0.1899(5) 0.050(2) Uani 1 1 d . . . . .
H153 H -0.004014 0.754104 0.186431 0.060 Uiso 1 1 calc R U . . .
C251 C 0.7589(6) 0.3966(2) 0.2535(4) 0.047(2) Uani 1 1 d . . . . .
H251 H 0.719419 0.408375 0.238180 0.057 Uiso 1 1 calc R U . . .
C140 C 0.1420(6) 0.5322(2) 0.1742(5) 0.052(2) Uani 1 1 d . . . . .
H140 H 0.122281 0.514260 0.181383 0.062 Uiso 1 1 calc R U . . .
C354 C 1.0109(5) 0.31734(19) 0.7531(4) 0.041(2) Uani 1 1 d . . . . .
H354 H 1.042740 0.313212 0.789017 0.049 Uiso 1 1 calc R U . . .
C332 C 0.9320(5) 0.2872(2) 1.1407(5) 0.050(2) Uani 1 1 d . . . . .
H332 H 0.879278 0.291796 1.144061 0.060 Uiso 1 1 calc R U . . .
C147 C 0.2432(5) 0.6777(2) 0.4341(4) 0.043(2) Uani 1 1 d . . . . .
H147 H 0.247123 0.677981 0.479589 0.052 Uiso 1 1 calc R U . . .
C225 C 0.3336(6) 0.3968(2) 0.4555(5) 0.057(3) Uani 1 1 d . . . . .
H225 H 0.292392 0.407907 0.469925 0.068 Uiso 1 1 calc R U . . .
C263 C 0.5919(6) 0.3239(3) 0.0943(5) 0.060(3) Uani 1 1 d . . . . .
H263 H 0.547155 0.324123 0.068025 0.072 Uiso 1 1 calc R U . . .
C86 C -0.5094(4) 0.65765(19) -0.2042(4) 0.0347(19) Uani 1 1 d . . . . .
H86 H -0.547670 0.643789 -0.206749 0.042 Uiso 1 1 calc R U . . .
C359 C 0.7596(5) 0.3113(2) 0.8793(6) 0.059(3) Uani 1 1 d . . . . .
H359 H 0.709379 0.308813 0.862373 0.071 Uiso 1 1 calc R U . . .
C256 C 0.5055(5) 0.44472(19) 0.3214(4) 0.040(2) Uani 1 1 d . . . . .
H256 H 0.452177 0.446749 0.313193 0.048 Uiso 1 1 calc R U . . .
C131 C 0.3317(4) 0.61918(18) 0.1897(3) 0.0315(16) Uani 1 1 d . . . . .
C230 C 0.5551(5) 0.4653(2) 0.6084(5) 0.048(2) Uani 1 1 d . . . . .
H230 H 0.554265 0.482881 0.628214 0.057 Uiso 1 1 calc R U . . .
C267 C 0.4311(5) 0.2860(2) 0.2976(5) 0.050(2) Uani 1 1 d . . . . .
H267 H 0.378131 0.290317 0.293752 0.060 Uiso 1 1 calc R U . . .
C134 C 0.4656(6) 0.6245(3) 0.2612(4) 0.059(3) Uani 1 1 d . . . . .
H134 H 0.511130 0.626189 0.286188 0.071 Uiso 1 1 calc R U . . .
C294 C 1.5616(7) 0.3817(3) 0.8925(7) 0.083(2) Uani 1 1 d . . . . .
C279 C 1.3796(7) 0.4316(3) 0.7135(6) 0.0701(17) Uani 1 1 d . . . . .
H27D H 1.400010 0.434096 0.757081 0.105 Uiso 1 1 calc R U . . .
H27E H 1.399124 0.446317 0.685738 0.105 Uiso 1 1 calc R U . . .
H27F H 1.395919 0.413748 0.696750 0.105 Uiso 1 1 calc R U . . .
C188 C 0.7663(6) 0.45967(19) 0.6973(5) 0.046(2) Uani 1 1 d . . . . .
H18A H 0.774817 0.458803 0.650898 0.069 Uiso 1 1 calc R U . . .
H18B H 0.793820 0.475525 0.715246 0.069 Uiso 1 1 calc R U . . .
H18C H 0.711342 0.461616 0.705662 0.069 Uiso 1 1 calc R U . . .
C358 C 0.7824(6) 0.2963(2) 0.9296(5) 0.050(2) Uani 1 1 d . . . . .
H358 H 0.747521 0.283775 0.948671 0.060 Uiso 1 1 calc R U . . .
C68 C -0.5363(4) 0.6389(2) -0.5541(4) 0.039(2) Uani 1 1 d . . . . .
H68 H -0.543678 0.651676 -0.588039 0.047 Uiso 1 1 calc R U . . .
C353 C 1.0177(6) 0.3022(2) 0.6985(4) 0.049(2) Uani 1 1 d . . . . .
H353 H 1.054358 0.287797 0.696305 0.059 Uiso 1 1 calc R U . . .
C160 C -0.0349(5) 0.6361(2) 0.1161(4) 0.048(2) Uani 1 1 d . . . . .
H160 H -0.041521 0.648143 0.151548 0.057 Uiso 1 1 calc R U . . .
C224 C 0.3219(5) 0.3791(2) 0.4054(5) 0.055(3) Uani 1 1 d . . . . .
H224 H 0.273451 0.378170 0.384356 0.066 Uiso 1 1 calc R U . . .
C331 C 0.9871(5) 0.3074(2) 1.1470(5) 0.046(2) Uani 1 1 d . . . . .
H331 H 0.971515 0.325821 1.154256 0.055 Uiso 1 1 calc R U . . .
C206 C 1.1369(5) 0.3687(2) 0.5455(5) 0.059(3) Uani 1 1 d . . . . .
H20D H 1.130063 0.350471 0.564877 0.089 Uiso 1 1 calc R U . . .
H20E H 1.174952 0.379109 0.570303 0.089 Uiso 1 1 calc R U . . .
H20F H 1.154804 0.366534 0.501220 0.089 Uiso 1 1 calc R U . . .
C307 C 1.2746(6) 0.4621(2) 0.9715(5) 0.055(3) Uani 1 1 d . . . . .
H307 H 1.247643 0.478049 0.957877 0.066 Uiso 1 1 calc R U . . .
C328 C 1.0916(6) 0.3246(3) 1.3493(4) 0.062(3) Uani 1 1 d . . . . .
H328 H 1.047077 0.326517 1.375004 0.074 Uiso 1 1 calc R U . . .
C65 C -0.3339(5) 0.6743(2) -0.7809(4) 0.047(2) Uani 1 1 d . . . . .
H65 H -0.383292 0.672866 -0.762285 0.056 Uiso 1 1 calc R U . . .
C366 C 0.2588(6) 0.5725(3) 0.4035(5) 0.060(3) Uani 1 1 d . . . . .
H366 H 0.311481 0.573351 0.415329 0.072 Uiso 1 1 calc R U . . .
C25 C 0.1482(5) 0.5888(2) -0.4448(5) 0.055(3) Uani 1 1 d . . . . .
H25A H 0.102532 0.577335 -0.439122 0.082 Uiso 1 1 calc R U . . .
H25B H 0.194145 0.578120 -0.434256 0.082 Uiso 1 1 calc R U . . .
H25C H 0.150789 0.595014 -0.489556 0.082 Uiso 1 1 calc R U . . .
C334 C 1.0287(6) 0.2542(2) 1.1236(5) 0.056(3) Uani 1 1 d . . . . .
H334 H 1.043599 0.235709 1.115363 0.067 Uiso 1 1 calc R U . . .
C100 C 0.4655(5) 0.5693(2) -0.2230(5) 0.051(2) Uani 1 1 d . . . . .
H10D H 0.487077 0.584354 -0.248305 0.077 Uiso 1 1 calc R U . . .
H10E H 0.486946 0.551745 -0.237618 0.077 Uiso 1 1 calc R U . . .
H10F H 0.478197 0.571997 -0.177528 0.077 Uiso 1 1 calc R U . . .
C312 C 1.2636(5) 0.3960(2) 1.1883(4) 0.0423(9) Uani 1 1 d . . . . .
H312 H 1.224797 0.408191 1.202738 0.051 Uiso 1 1 calc R U . . .
C128 C 0.4094(7) 0.53335(19) 0.0592(5) 0.056(3) Uani 1 1 d . . . . .
H128 H 0.422711 0.515131 0.071477 0.067 Uiso 1 1 calc R U . . .
C117 C 0.7185(5) 0.6314(3) -0.0424(5) 0.0570(14) Uani 1 1 d . . . . .
H11A H 0.716195 0.648976 -0.065228 0.085 Uiso 1 1 calc R U . . .
H11B H 0.758101 0.619716 -0.061560 0.085 Uiso 1 1 calc R U . . .
H11C H 0.731133 0.634671 0.002914 0.085 Uiso 1 1 calc R U . . .
C345 C 1.0654(5) 0.4661(2) 0.8356(5) 0.051(3) Uani 1 1 d . . . . .
H345 H 1.065756 0.483851 0.816399 0.062 Uiso 1 1 calc R U . . .
C174 C -0.0122(6) 0.6829(2) -0.0175(5) 0.053(2) Uani 1 1 d . . . . .
H174 H 0.039408 0.681409 -0.003089 0.063 Uiso 1 1 calc R U . . .
C170 C -0.1087(7) 0.6701(2) -0.0921(5) 0.061(3) Uani 1 1 d . . . . .
H170 H -0.125227 0.659420 -0.127743 0.073 Uiso 1 1 calc R U . . .
C357 C 0.8547(6) 0.2987(2) 0.9539(4) 0.050(2) Uani 1 1 d . . . . .
H357 H 0.870213 0.288135 0.990128 0.060 Uiso 1 1 calc R U . . .
C141 C 0.0957(7) 0.5553(2) 0.1829(5) 0.058(3) Uani 1 1 d . . . . .
H141 H 0.043194 0.553031 0.193650 0.069 Uiso 1 1 calc R U . . .
C189 C 0.7734(6) 0.4325(3) 0.8004(4) 0.058(3) Uani 1 1 d . . . . .
H18D H 0.717422 0.433373 0.803960 0.088 Uiso 1 1 calc R U . . .
H18E H 0.796274 0.448305 0.822630 0.088 Uiso 1 1 calc R U . . .
H18F H 0.792101 0.415429 0.819941 0.088 Uiso 1 1 calc R U . . .
C308 C 1.3334(7) 0.4641(2) 1.0169(6) 0.065(3) Uani 1 1 d . . . . .
H308 H 1.346571 0.481559 1.034100 0.079 Uiso 1 1 calc R U . . .
C171 C -0.1589(7) 0.6887(2) -0.0646(6) 0.062(3) Uani 1 1 d . . . . .
H171 H -0.208734 0.691101 -0.082407 0.074 Uiso 1 1 calc R U . . .
C10 C -0.0358(5) 0.5684(2) -0.2071(6) 0.059(3) Uani 1 1 d . . . . .
H10G H -0.015008 0.566535 -0.250456 0.089 Uiso 1 1 calc R U . . .
H10H H -0.015471 0.553696 -0.179711 0.089 Uiso 1 1 calc R U . . .
H10I H -0.020798 0.586316 -0.189257 0.089 Uiso 1 1 calc R U . . .
C8 C -0.1453(6) 0.5401(2) -0.2430(5) 0.053(3) Uani 1 1 d . . . . .
H8A H -0.199354 0.540941 -0.256103 0.079 Uiso 1 1 calc R U . . .
H8B H -0.137581 0.524624 -0.213584 0.079 Uiso 1 1 calc R U . . .
H8C H -0.113243 0.537597 -0.281066 0.079 Uiso 1 1 calc R U . . .
C362 C 0.1459(6) 0.5948(3) 0.3648(4) 0.062(3) Uani 1 1 d . . . . .
H362 H 0.120720 0.610985 0.350346 0.075 Uiso 1 1 calc R U . . .
C313 C 1.3320(5) 0.3934(2) 1.2234(4) 0.0423(9) Uani 1 1 d . . . . .
H313 H 1.339123 0.403259 1.262343 0.051 Uiso 1 1 calc R U . . .
C116 C 0.6274(5) 0.6104(3) -0.1182(5) 0.0570(14) Uani 1 1 d . . . . .
H11D H 0.575779 0.602713 -0.123379 0.085 Uiso 1 1 calc R U . . .
H11E H 0.665356 0.596902 -0.132749 0.085 Uiso 1 1 calc R U . . .
H11F H 0.631880 0.627202 -0.143890 0.085 Uiso 1 1 calc R U . . .
C377 C 0.3490(9) 0.4705(3) 0.2054(6) 0.0906(18) Uani 1 1 d . . . . .
H377 H 0.348136 0.454172 0.180540 0.109 Uiso 1 1 calc R U . . .
C365 C 0.2205(6) 0.5486(3) 0.4092(6) 0.072(3) Uani 1 1 d . . . . .
H365 H 0.246010 0.532633 0.424665 0.087 Uiso 1 1 calc R U . . .
C115 C 0.6457(5) 0.5904(2) -0.0092(5) 0.0570(14) Uani 1 1 d . . . . .
H11G H 0.662425 0.594235 0.034875 0.085 Uiso 1 1 calc R U . . .
H11H H 0.682222 0.577790 -0.029485 0.085 Uiso 1 1 calc R U . . .
H11I H 0.594777 0.581809 -0.008571 0.085 Uiso 1 1 calc R U . . .
C378 C 0.2913(9) 0.4755(3) 0.2459(6) 0.0906(18) Uani 1 1 d . . . . .
H378 H 0.250756 0.462670 0.250734 0.109 Uiso 1 1 calc R U . . .
C295 C 1.5456(7) 0.3901(3) 0.8238(6) 0.083(2) Uani 1 1 d . . . . .
H29A H 1.512344 0.376424 0.803218 0.125 Uiso 1 1 calc R U . . .
H29B H 1.594034 0.391372 0.800329 0.125 Uiso 1 1 calc R U . . .
H29C H 1.520043 0.408100 0.823251 0.125 Uiso 1 1 calc R U . . .
C367 C 0.4116(9) 0.5075(3) 0.4380(6) 0.0876(17) Uani 1 1 d . . . . .
H367 H 0.434194 0.510400 0.397122 0.105 Uiso 1 1 calc R U . . .
C9 C -0.1545(9) 0.5659(3) -0.1417(5) 0.085(5) Uani 1 1 d . . . . .
H9A H -0.138653 0.582644 -0.119080 0.128 Uiso 1 1 calc R U . . .
H9B H -0.134158 0.549754 -0.119123 0.128 Uiso 1 1 calc R U . . .
H9C H -0.210602 0.564903 -0.143185 0.128 Uiso 1 1 calc R U . . .
C361 C 0.2228(6) 0.5954(3) 0.3808(5) 0.062(3) Uani 1 1 d . . . . .
H361 H 0.250958 0.612052 0.375959 0.074 Uiso 1 1 calc R U . . .
C372 C 0.3657(9) 0.4850(3) 0.4466(6) 0.0876(17) Uani 1 1 d . . . . .
H372 H 0.355420 0.472526 0.412477 0.105 Uiso 1 1 calc R U . . .
C363 C 0.1065(6) 0.5707(3) 0.3699(5) 0.076(4) Uani 1 1 d . . . . .
H363 H 0.053834 0.570001 0.358037 0.091 Uiso 1 1 calc R U . . .
C368 C 0.4265(9) 0.5264(3) 0.4867(6) 0.0876(17) Uani 1 1 d . . . . .
H368 H 0.458664 0.541812 0.479012 0.105 Uiso 1 1 calc R U . . .
C207 C 1.0694(7) 0.4093(3) 0.5031(6) 0.073(4) Uani 1 1 d . . . . .
H20G H 1.085599 0.403812 0.460019 0.110 Uiso 1 1 calc R U . . .
H20H H 1.107713 0.421764 0.521829 0.110 Uiso 1 1 calc R U . . .
H20I H 1.019810 0.418719 0.500413 0.110 Uiso 1 1 calc R U . . .
C376 C 0.4083(9) 0.4881(3) 0.1991(6) 0.0906(18) Uani 1 1 d . . . . .
H376 H 0.449571 0.483619 0.171469 0.109 Uiso 1 1 calc R U . . .
C383 C 0.6351(6) 0.59896(17) 0.1863(5) 0.102(2) Uani 1 1 d G . . . .
H383 H 0.608837 0.616081 0.186054 0.123 Uiso 1 1 calc R U . . .
C384 C 0.6008(4) 0.5759(2) 0.2130(5) 0.102(2) Uani 1 1 d G . . . .
H384 H 0.550967 0.577195 0.230937 0.123 Uiso 1 1 calc R U . . .
C379 C 0.6393(5) 0.55081(18) 0.2133(5) 0.102(2) Uani 1 1 d G . . . .
H379 H 0.615758 0.535028 0.231540 0.123 Uiso 1 1 calc R U . . .
C380 C 0.7121(5) 0.54887(17) 0.1870(5) 0.102(2) Uani 1 1 d G . . . .
H380 H 0.738421 0.531746 0.187260 0.123 Uiso 1 1 calc R U . . .
C381 C 0.7465(4) 0.5720(2) 0.1604(5) 0.102(2) Uani 1 1 d G . . . .
H381 H 0.796292 0.570632 0.142377 0.123 Uiso 1 1 calc R U . . .
C382 C 0.7080(5) 0.59701(18) 0.1600(5) 0.102(2) Uani 1 1 d G . . . .
H382 H 0.731501 0.612799 0.141773 0.123 Uiso 1 1 calc R U . . .
C297 C 1.6366(6) 0.3691(3) 0.9010(7) 0.083(2) Uani 1 1 d . . . . .
H29D H 1.643328 0.363596 0.945945 0.125 Uiso 1 1 calc R U . . .
H29E H 1.676522 0.382370 0.889449 0.125 Uiso 1 1 calc R U . . .
H29F H 1.640515 0.352858 0.873339 0.125 Uiso 1 1 calc R U . . .
C374 C 0.3514(9) 0.5184(3) 0.2738(6) 0.0906(18) Uani 1 1 d . . . . .
H374 H 0.351435 0.535003 0.297964 0.109 Uiso 1 1 calc R U . . .
C364 C 0.1425(6) 0.5475(3) 0.3922(7) 0.089(4) Uani 1 1 d . . . . .
H364 H 0.114814 0.530741 0.396079 0.107 Uiso 1 1 calc R U . . .
C373 C 0.2920(9) 0.4998(3) 0.2804(6) 0.0906(18) Uani 1 1 d . . . . .
H373 H 0.251184 0.503713 0.309056 0.109 Uiso 1 1 calc R U . . .
C278 C 1.2676(7) 0.4592(2) 0.7474(6) 0.0701(17) Uani 1 1 d . . . . .
H27G H 1.216591 0.464703 0.732082 0.105 Uiso 1 1 calc R U . . .
H27H H 1.304671 0.473749 0.737234 0.105 Uiso 1 1 calc R U . . .
H27I H 1.266351 0.456427 0.793954 0.105 Uiso 1 1 calc R U . . .
C371 C 0.3346(9) 0.4810(3) 0.5076(6) 0.0876(17) Uani 1 1 d . . . . .
H371 H 0.306935 0.464532 0.516071 0.105 Uiso 1 1 calc R U . . .
C98 C 0.3617(8) 0.5712(3) -0.3031(5) 0.089(5) Uani 1 1 d . . . . .
H98A H 0.306522 0.569165 -0.310859 0.134 Uiso 1 1 calc R U . . .
H98B H 0.389427 0.556738 -0.326114 0.134 Uiso 1 1 calc R U . . .
H98C H 0.378575 0.589272 -0.318509 0.134 Uiso 1 1 calc R U . . .
C375 C 0.4090(9) 0.5130(3) 0.2332(6) 0.0906(18) Uani 1 1 d . . . . .
H375 H 0.449558 0.525822 0.227656 0.109 Uiso 1 1 calc R U . . .
C316 C 1.3073(5) 0.3628(2) 1.1136(4) 0.0423(9) Uani 1 1 d . . . . .
H316 H 1.297601 0.351217 1.077649 0.051 Uiso 1 1 calc R U . . .
C280 C 1.2709(7) 0.4314(3) 0.6424(6) 0.0701(17) Uani 1 1 d . . . . .
H28D H 1.284148 0.413154 0.625747 0.105 Uiso 1 1 calc R U . . .
H28E H 1.299914 0.445467 0.619133 0.105 Uiso 1 1 calc R U . . .
H28F H 1.215835 0.434640 0.636337 0.105 Uiso 1 1 calc R U . . .
C369 C 0.3954(9) 0.5226(3) 0.5437(6) 0.0876(17) Uani 1 1 d . . . . .
H369 H 0.407475 0.534955 0.577732 0.105 Uiso 1 1 calc R U . . .
C296 C 1.5593(7) 0.4105(3) 0.9243(7) 0.083(2) Uani 1 1 d . . . . .
H29G H 1.509026 0.418923 0.916660 0.125 Uiso 1 1 calc R U . . .
H29H H 1.599335 0.422162 0.905682 0.125 Uiso 1 1 calc R U . . .
H29I H 1.568241 0.408667 0.970584 0.125 Uiso 1 1 calc R U . . .
C370 C 0.3430(9) 0.4999(3) 0.5551(6) 0.0876(17) Uani 1 1 d . . . . .
H370 H 0.315581 0.498408 0.594194 0.105 Uiso 1 1 calc R U . . .
H H 0.223(7) 0.662(3) 0.056(6) 0.105 Uiso 1 1 d . U . . .
HA H -0.273(7) 0.661(3) -0.488(6) 0.105 Uiso 1 1 d . U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni2 P9 2.182(2) . ?
Ni2 P6 2.175(2) . ?
Ni2 P7 2.173(2) . ?
Ni2 Al2 2.276(3) . ?
Ni2 H 1.47(13) . ?
Ni1 P1 2.170(2) . ?
Ni1 P2 2.171(2) . ?
Ni1 P4 2.181(2) . ?
Ni1 Al1 2.269(3) . ?
Ni1 HA 1.43(13) . ?
Ni3 P12 2.181(2) . ?
Ni3 P11 2.172(2) . ?
Ni3 P14 2.174(2) . ?
Ni3 Al3 2.276(3) . ?
Ni4 P16 2.169(2) . ?
Ni4 P17 2.173(2) . ?
Ni4 P19 2.186(2) . ?
Ni4 Al4 2.275(3) . ?
P1 Al1 2.671(3) . ?
P1 C19 1.859(7) . ?
P1 C35 1.838(8) . ?
P1 C1 1.864(7) . ?
P9 C162 1.833(9) . ?
P9 C168 1.830(8) . ?
P9 C156 1.857(8) . ?
P2 C41 1.849(7) . ?
P2 C47 1.851(8) . ?
P2 C54 1.846(8) . ?
P6 Al2 2.655(3) . ?
P6 C96 1.857(7) . ?
P6 C109 1.844(8) . ?
P6 C125 1.838(8) . ?
P7 C137 1.831(8) . ?
P7 C143 1.852(8) . ?
P7 C131 1.844(8) . ?
P12 C227 1.810(8) . ?
P12 C233 1.859(8) . ?
P12 C221 1.852(7) . ?
P16 Al4 2.664(3) . ?
P16 C289 1.864(8) . ?
P16 C305 1.840(8) . ?
P16 C272 1.818(7) . ?
P4 C78 1.833(8) . ?
P4 C72 1.843(8) . ?
P4 C66 1.847(7) . ?
P5 C79 1.853(8) . ?
P5 C78 1.849(7) . ?
P5 C85 1.833(8) . ?
P15 C259 1.844(8) . ?
P15 C265 1.850(8) . ?
P15 C258 1.863(9) . ?
P11 Al3 2.663(3) . ?
P11 C182 1.838(7) . ?
P11 C199 1.838(7) . ?
P11 C215 1.826(8) . ?
P17 C323 1.853(9) . ?
P17 C311 1.843(8) . ?
P17 C317 1.832(9) . ?
P14 C252 1.833(8) . ?
P14 C246 1.834(8) . ?
P14 C258 1.849(7) . ?
P13 C234 1.840(8) . ?
P13 C240 1.835(8) . ?
P13 C233 1.859(8) . ?
P20 C355 1.841(9) . ?
P20 C349 1.833(8) . ?
P20 C348 1.843(8) . ?
Al1 O1 1.922(6) . ?
Al1 N2 1.898(6) . ?
Al1 N1 1.854(6) . ?
Al1 HA 1.55(12) . ?
P3 C47 1.851(8) . ?
P3 C60 1.853(8) . ?
P3 C48 1.834(9) . ?
P18 C324 1.837(8) . ?
P18 C323 1.855(9) . ?
P18 C330 1.839(8) . ?
P19 C342 1.828(8) . ?
P19 C348 1.855(8) . ?
P19 C336 1.841(8) . ?
P8 C150 1.835(9) . ?
P8 C144 1.852(8) . ?
P8 C143 1.858(9) . ?
Al2 O3 1.919(6) . ?
Al2 N3 1.906(6) . ?
Al2 N4 1.850(6) . ?
Al2 H 1.72(13) . ?
Al3 O5 1.931(6) . ?
Al3 N5 1.890(6) . ?
Al3 N6 1.860(6) . ?
Al4 O7 1.916(6) . ?
Al4 N7 1.891(6) . ?
Al4 N8 1.868(6) . ?
P10 C175 1.860(9) . ?
P10 C168 1.837(7) . ?
P10 C169 1.857(10) . ?
O7 C282 1.418(9) . ?
O7 C287 1.437(10) . ?
O5 C192 1.410(9) . ?
O5 C197 1.451(9) . ?
O3 C106 1.412(9) . ?
O3 C107 1.438(10) . ?
O8 C299 1.363(9) . ?
O8 C304 1.438(10) . ?
O1 C12 1.415(8) . ?
O1 C17 1.440(9) . ?
O6 C213 1.376(9) . ?
O6 C214 1.435(10) . ?
O2 C29 1.357(9) . ?
O2 C34 1.451(10) . ?
O4 C123 1.376(9) . ?
O4 C124 1.431(10) . ?
N2 C11 1.408(10) . ?
N2 C2 1.380(10) . ?
N3 C91 1.396(10) . ?
N3 C101 1.386(10) . ?
N1 C28 1.425(10) . ?
N1 C18 1.378(9) . ?
N5 C181 1.403(10) . ?
N5 C191 1.385(10) . ?
N6 C198 1.400(10) . ?
N6 C208 1.413(10) . ?
N4 C108 1.390(10) . ?
N4 C118 1.410(10) . ?
N7 C281 1.406(10) . ?
N7 C271 1.398(10) . ?
C41 C46 1.369(10) . ?
C41 C42 1.402(11) . ?
C132 H132 0.9500 . ?
C132 C133 1.347(10) . ?
C132 C131 1.423(11) . ?
N8 C288 1.378(10) . ?
N8 C298 1.428(10) . ?
C93 H93 0.9500 . ?
C93 C94 1.385(12) . ?
C93 C92 1.399(11) . ?
C91 C96 1.400(11) . ?
C91 C92 1.414(9) . ?
C123 C122 1.370(12) . ?
C123 C118 1.415(11) . ?
C28 C29 1.408(11) . ?
C28 C33 1.397(10) . ?
C137 C138 1.372(11) . ?
C137 C142 1.386(12) . ?
C95 H95 0.9500 . ?
C95 C94 1.407(11) . ?
C95 C96 1.387(11) . ?
C181 C186 1.418(11) . ?
C181 C182 1.426(11) . ?
C324 C325 1.388(10) . ?
C324 C329 1.392(11) . ?
C186 H186 0.9500 . ?
C186 C185 1.350(12) . ?
C6 H6 0.9500 . ?
C6 C5 1.405(10) . ?
C6 C1 1.385(11) . ?
C5 C4 1.391(12) . ?
C5 C7 1.540(11) . ?
C4 H4 0.9500 . ?
C4 C3 1.410(11) . ?
C290 H290 0.9500 . ?
C290 C289 1.406(11) . ?
C290 C291 1.387(11) . ?
C198 C203 1.386(11) . ?
C198 C199 1.420(11) . ?
C29 C30 1.384(11) . ?
C18 C19 1.401(11) . ?
C18 C23 1.436(9) . ?
C40 H40 0.9500 . ?
C40 C35 1.400(11) . ?
C40 C39 1.395(11) . ?
C94 C97 1.534(11) . ?
C212 H212 0.9500 . ?
C212 C213 1.376(11) . ?
C212 C211 1.384(13) . ?
C192 C193 1.363(11) . ?
C192 C191 1.418(11) . ?
C193 H193 0.9500 . ?
C193 C194 1.401(12) . ?
C200 H200 0.9500 . ?
C200 C199 1.409(10) . ?
C200 C201 1.368(10) . ?
C227 C232 1.393(12) . ?
C227 C228 1.402(10) . ?
C108 C109 1.422(11) . ?
C108 C113 1.418(11) . ?
C79 C84 1.400(12) . ?
C79 C80 1.375(13) . ?
C288 C289 1.388(12) . ?
C288 C293 1.427(10) . ?
C12 C11 1.403(11) . ?
C12 C13 1.375(11) . ?
C11 C16 1.415(10) . ?
C276 H276 0.9500 . ?
C276 C271 1.387(9) . ?
C276 C275 1.382(12) . ?
C234 C239 1.393(11) . ?
C234 C235 1.365(12) . ?
C77 H77 0.9500 . ?
C77 C72 1.409(10) . ?
C77 C76 1.375(12) . ?
C282 C281 1.394(11) . ?
C282 C283 1.349(12) . ?
C106 C105 1.379(11) . ?
C106 C101 1.425(11) . ?
C182 C183 1.397(11) . ?
C342 C343 1.392(11) . ?
C342 C347 1.385(12) . ?
C19 C20 1.395(10) . ?
C122 H122 0.9500 . ?
C122 C121 1.389(12) . ?
C46 H46 0.9500 . ?
C46 C45 1.383(12) . ?
C217 H217 0.9500 . ?
C217 C216 1.391(12) . ?
C217 C218 1.373(14) . ?
C259 C260 1.360(12) . ?
C259 C264 1.401(11) . ?
C203 H203 0.9500 . ?
C203 C202 1.392(11) . ?
C213 C208 1.408(11) . ?
C33 H33 0.9500 . ?
C33 C32 1.391(12) . ?
C21 C22 1.376(11) . ?
C21 C24 1.524(10) . ?
C21 C20 1.407(10) . ?
C325 H325 0.9500 . ?
C325 C326 1.384(11) . ?
C323 H32A 0.9900 . ?
C323 H32B 0.9900 . ?
C239 H239 0.9500 . ?
C239 C238 1.384(12) . ?
C162 C167 1.394(12) . ?
C162 C163 1.406(11) . ?
C78 H78A 0.9900 . ?
C78 H78B 0.9900 . ?
C35 C36 1.397(10) . ?
C305 C310 1.381(11) . ?
C305 C306 1.372(12) . ?
C167 H167 0.9500 . ?
C167 C166 1.368(12) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C252 C253 1.379(11) . ?
C252 C257 1.389(11) . ?
C281 C286 1.413(11) . ?
C179 H179 0.9500 . ?
C179 C178 1.370(13) . ?
C179 C180 1.356(13) . ?
C70 H70 0.9500 . ?
C70 C71 1.369(11) . ?
C70 C69 1.376(13) . ?
C55 H55 0.9500 . ?
C55 C54 1.388(11) . ?
C55 C56 1.384(11) . ?
C92 H92 0.9500 . ?
C130 H130 0.9500 . ?
C130 C125 1.418(11) . ?
C130 C129 1.381(12) . ?
C240 C245 1.403(12) . ?
C240 C241 1.420(12) . ?
C109 C110 1.390(11) . ?
C283 H283 0.9500 . ?
C283 C284 1.440(12) . ?
C355 C360 1.413(11) . ?
C355 C356 1.399(12) . ?
C293 H293 0.9500 . ?
C293 C292 1.383(12) . ?
C298 C299 1.397(11) . ?
C298 C303 1.398(11) . ?
C102 H102 0.9500 . ?
C102 C101 1.411(10) . ?
C102 C103 1.382(12) . ?
C119 H119 0.9500 . ?
C119 C118 1.395(10) . ?
C119 C120 1.416(12) . ?
C45 H45 0.9500 . ?
C45 C44 1.377(13) . ?
C105 H105 0.9500 . ?
C105 C104 1.386(12) . ?
C285 H285 0.9500 . ?
C285 C286 1.399(12) . ?
C285 C284 1.354(13) . ?
C3 H3 0.9500 . ?
C3 C2 1.405(9) . ?
C16 H16 0.9500 . ?
C16 C15 1.384(12) . ?
C299 C300 1.395(11) . ?
C216 H216 0.9500 . ?
C216 C215 1.395(11) . ?
C85 C90 1.402(12) . ?
C85 C86 1.389(11) . ?
C59 H59 0.9500 . ?
C59 C54 1.389(11) . ?
C59 C58 1.401(10) . ?
C343 H343 0.9500 . ?
C343 C344 1.393(13) . ?
C322 H322 0.9500 . ?
C322 C317 1.414(12) . ?
C322 C321 1.364(13) . ?
C14 H14 0.9500 . ?
C14 C13 1.404(11) . ?
C14 C15 1.385(13) . ?
C183 H183 0.9500 . ?
C183 C184 1.386(10) . ?
C178 H178 0.9500 . ?
C178 C177 1.356(11) . ?
C185 H185 0.9500 . ?
C185 C184 1.417(11) . ?
C184 C187 1.535(11) . ?
C150 C155 1.394(12) . ?
C150 C151 1.361(13) . ?
C72 C73 1.400(11) . ?
C125 C126 1.385(10) . ?
C39 H39 0.9500 . ?
C39 C38 1.350(12) . ?
C2 C1 1.419(11) . ?
C208 C209 1.410(10) . ?
C7 C10 1.532(12) . ?
C7 C8 1.503(13) . ?
C7 C9 1.523(12) . ?
C30 H30 0.9500 . ?
C30 C31 1.375(12) . ?
C218 H218 0.9500 . ?
C218 C219 1.384(14) . ?
C349 C350 1.369(11) . ?
C349 C354 1.399(12) . ?
C232 H232 0.9500 . ?
C232 C231 1.387(12) . ?
C67 H67 0.9500 . ?
C67 C66 1.394(11) . ?
C67 C68 1.380(11) . ?
C13 H13 0.9500 . ?
C311 C312 1.402(12) . ?
C311 C316 1.356(13) . ?
C23 H23 0.9500 . ?
C23 C22 1.377(10) . ?
C196 H196 0.9500 . ?
C196 C191 1.393(11) . ?
C196 C195 1.400(12) . ?
C71 H71 0.9500 . ?
C71 C66 1.400(11) . ?
C166 H166 0.9500 . ?
C166 C165 1.381(13) . ?
C42 H42 0.9500 . ?
C42 C43 1.390(13) . ?
C113 H113 0.9500 . ?
C113 C112 1.371(12) . ?
C310 H310 0.9500 . ?
C310 C309 1.395(13) . ?
C187 C190 1.507(12) . ?
C187 C188 1.532(12) . ?
C187 C189 1.545(12) . ?
C104 H104 0.9500 . ?
C104 C103 1.387(13) . ?
C286 H286 0.9500 . ?
C75 H75 0.9500 . ?
C75 C76 1.359(13) . ?
C75 C74 1.406(13) . ?
C175 C176 1.363(13) . ?
C175 C180 1.359(12) . ?
C202 H202 0.9500 . ?
C202 C201 1.370(12) . ?
C233 H23A 0.9900 . ?
C233 H23B 0.9900 . ?
C235 H235 0.9500 . ?
C235 C236 1.397(12) . ?
C165 H165 0.9500 . ?
C165 C164 1.378(15) . ?
C155 H155 0.9500 . ?
C155 C154 1.408(13) . ?
C15 H15 0.9500 . ?
C76 H76 0.9500 . ?
C253 H253 0.9500 . ?
C253 C254 1.404(12) . ?
C136 H136 0.9500 . ?
C136 C135 1.334(13) . ?
C136 C131 1.403(11) . ?
C177 H177 0.9500 . ?
C177 C176 1.436(13) . ?
C22 H22 0.9500 . ?
C43 H43 0.9500 . ?
C43 C44 1.395(13) . ?
C36 H36 0.9500 . ?
C36 C37 1.377(12) . ?
C291 C292 1.379(13) . ?
C291 C294 1.539(14) . ?
C82 H82 0.9500 . ?
C82 C81 1.356(14) . ?
C82 C83 1.367(14) . ?
C302 H302 0.9500 . ?
C302 C303 1.362(12) . ?
C302 C301 1.394(13) . ?
C228 H228 0.9500 . ?
C228 C229 1.383(13) . ?
C272 C271 1.445(11) . ?
C272 C273 1.414(11) . ?
C219 H219 0.9500 . ?
C219 C220 1.378(12) . ?
C300 H300 0.9500 . ?
C300 C301 1.385(12) . ?
C60 C61 1.382(11) . ?
C60 C65 1.387(11) . ?
C315 H315 0.9500 . ?
C315 C314 1.376(12) . ?
C315 C316 1.403(11) . ?
C265 C270 1.408(12) . ?
C265 C266 1.344(12) . ?
C201 C204 1.553(10) . ?
C58 H58 0.9500 . ?
C58 C57 1.394(13) . ?
C292 H292 0.9500 . ?
C74 H74 0.9500 . ?
C74 C73 1.366(12) . ?
C107 H10A 0.9800 . ?
C107 H10B 0.9800 . ?
C107 H10C 0.9800 . ?
C352 H352 0.9500 . ?
C352 C351 1.357(13) . ?
C352 C353 1.405(12) . ?
C144 C149 1.377(11) . ?
C144 C145 1.362(12) . ?
C87 H87 0.9500 . ?
C87 C88 1.361(13) . ?
C87 C86 1.390(12) . ?
C317 C318 1.372(12) . ?
C341 H341 0.9500 . ?
C341 C340 1.361(12) . ?
C341 C336 1.399(12) . ?
C149 H149 0.9500 . ?
C149 C148 1.411(11) . ?
C138 H138 0.9500 . ?
C138 C139 1.387(12) . ?
C172 H172 0.9500 . ?
C172 C173 1.368(15) . ?
C172 C171 1.400(15) . ?
C257 H257 0.9500 . ?
C257 C256 1.401(12) . ?
C274 C275 1.388(12) . ?
C274 C273 1.391(10) . ?
C274 C277 1.514(14) . ?
C44 H44 0.9500 . ?
C135 H135 0.9500 . ?
C135 C134 1.363(15) . ?
C246 C247 1.384(11) . ?
C246 C251 1.405(12) . ?
C158 H158 0.9500 . ?
C158 C157 1.364(11) . ?
C158 C159 1.382(14) . ?
C31 H31 0.9500 . ?
C31 C32 1.392(13) . ?
C303 H303 0.9500 . ?
C260 H260 0.9500 . ?
C260 C261 1.406(12) . ?
C24 C26 1.507(11) . ?
C24 C27 1.539(11) . ?
C24 C25 1.519(13) . ?
C270 H270 0.9500 . ?
C270 C269 1.352(13) . ?
C327 H327 0.9500 . ?
C327 C326 1.373(13) . ?
C327 C328 1.379(13) . ?
C350 H350 0.9500 . ?
C350 C351 1.385(12) . ?
C231 H231 0.9500 . ?
C231 C230 1.383(13) . ?
C340 H340 0.9500 . ?
C340 C339 1.373(15) . ?
C258 H25D 0.9900 . ?
C258 H25E 0.9900 . ?
C84 H84 0.9500 . ?
C84 C83 1.385(13) . ?
C194 H194 0.9500 . ?
C194 C195 1.367(13) . ?
C56 H56 0.9500 . ?
C56 C57 1.369(13) . ?
C209 H209 0.9500 . ?
C209 C210 1.381(13) . ?
C347 H347 0.9500 . ?
C347 C346 1.388(13) . ?
C73 H73 0.9500 . ?
C348 H34D 0.9900 . ?
C348 H34E 0.9900 . ?
C215 C220 1.407(11) . ?
C314 H314 0.9500 . ?
C314 C313 1.411(13) . ?
C50 H50 0.9500 . ?
C50 C51 1.408(14) . ?
C50 C49 1.366(13) . ?
C326 H326 0.9500 . ?
C173 H173 0.9500 . ?
C173 C174 1.437(15) . ?
C51 H51 0.9500 . ?
C51 C52 1.391(13) . ?
C220 H220 0.9500 . ?
C195 H195 0.9500 . ?
C245 H245 0.9500 . ?
C245 C244 1.390(13) . ?
C20 H20 0.9500 . ?
C164 H164 0.9500 . ?
C164 C163 1.379(14) . ?
C90 H90 0.9500 . ?
C90 C89 1.384(12) . ?
C53 H53 0.9500 . ?
C53 C52 1.395(12) . ?
C53 C48 1.377(12) . ?
C223 H223 0.9500 . ?
C223 C222 1.370(11) . ?
C223 C224 1.383(15) . ?
C204 C205 1.540(12) . ?
C204 C206 1.501(12) . ?
C204 C207 1.527(14) . ?
C142 H142 0.9500 . ?
C142 C141 1.393(13) . ?
C238 H238 0.9500 . ?
C238 C237 1.382(13) . ?
C330 C335 1.397(12) . ?
C330 C331 1.376(12) . ?
C275 H275 0.9500 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C126 H126 0.9500 . ?
C126 C127 1.387(12) . ?
C237 H237 0.9500 . ?
C237 C236 1.373(13) . ?
C148 H148 0.9500 . ?
C148 C147 1.380(12) . ?
C151 H151 0.9500 . ?
C151 C152 1.403(13) . ?
C52 H52 0.9500 . ?
C97 C99 1.504(13) . ?
C97 C100 1.529(11) . ?
C97 C98 1.522(11) . ?
C176 H176 0.9500 . ?
C139 H139 0.9500 . ?
C139 C140 1.365(14) . ?
C62 H62 0.9500 . ?
C62 C63 1.354(12) . ?
C62 C61 1.429(12) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C127 H127 0.9500 . ?
C127 C128 1.394(14) . ?
C333 H333 0.9500 . ?
C333 C332 1.384(14) . ?
C333 C334 1.347(14) . ?
C247 H247 0.9500 . ?
C247 C248 1.373(11) . ?
C236 H236 0.9500 . ?
C88 H88 0.9500 . ?
C88 C89 1.386(11) . ?
C32 H32 0.9500 . ?
C114 C111 1.528(12) . ?
C114 C117 1.506(14) . ?
C114 C116 1.534(13) . ?
C114 C115 1.526(16) . ?
C180 H180 0.9500 . ?
C121 H121 0.9500 . ?
C121 C120 1.372(13) . ?
C304 H30A 0.9800 . ?
C304 H30B 0.9800 . ?
C304 H30C 0.9800 . ?
C241 H241 0.9500 . ?
C241 C242 1.363(13) . ?
C48 C49 1.412(12) . ?
C49 H49 0.9500 . ?
C80 H80 0.9500 . ?
C80 C81 1.407(13) . ?
C89 H89 0.9500 . ?
C264 H264 0.9500 . ?
C264 C263 1.349(13) . ?
C360 H360 0.9500 . ?
C360 C359 1.356(13) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C329 H329 0.9500 . ?
C329 C328 1.375(11) . ?
C81 H81 0.9500 . ?
C99 H99A 0.9800 . ?
C99 H99B 0.9800 . ?
C99 H99C 0.9800 . ?
C301 H301 0.9500 . ?
C112 H112 0.9500 . ?
C112 C111 1.407(12) . ?
C284 H284 0.9500 . ?
C37 H37 0.9500 . ?
C37 C38 1.412(13) . ?
C250 H250 0.9500 . ?
C250 C249 1.380(14) . ?
C250 C251 1.381(13) . ?
C356 H356 0.9500 . ?
C356 C357 1.394(13) . ?
C110 H110 0.9500 . ?
C110 C111 1.381(10) . ?
C157 H157 0.9500 . ?
C157 C156 1.383(12) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C321 H321 0.9500 . ?
C321 C320 1.417(14) . ?
C273 H273 0.9500 . ?
C168 H16A 0.9900 . ?
C168 H16B 0.9900 . ?
C226 H226 0.9500 . ?
C226 C221 1.375(11) . ?
C226 C225 1.394(11) . ?
C248 H248 0.9500 . ?
C248 C249 1.389(13) . ?
C210 H210 0.9500 . ?
C210 C211 1.363(14) . ?
C103 H103 0.9500 . ?
C205 H20A 0.9800 . ?
C205 H20B 0.9800 . ?
C205 H20C 0.9800 . ?
C344 H344 0.9500 . ?
C344 C345 1.382(14) . ?
C133 H133 0.9500 . ?
C133 C134 1.406(13) . ?
C83 H83 0.9500 . ?
C346 H346 0.9500 . ?
C346 C345 1.379(14) . ?
C211 H211 0.9500 . ?
C161 H161 0.9500 . ?
C161 C156 1.382(13) . ?
C161 C160 1.383(11) . ?
C306 H306 0.9500 . ?
C306 C307 1.398(13) . ?
C38 H38 0.9500 . ?
C243 H243 0.9500 . ?
C243 C242 1.407(14) . ?
C243 C244 1.370(14) . ?
C318 H318 0.9500 . ?
C318 C319 1.412(13) . ?
C57 H57 0.9500 . ?
C63 H63 0.9500 . ?
C63 C64 1.390(13) . ?
C336 C337 1.394(11) . ?
C222 H222 0.9500 . ?
C222 C221 1.388(11) . ?
C120 H120 0.9500 . ?
C69 H69 0.9500 . ?
C69 C68 1.410(12) . ?
C309 H309 0.9500 . ?
C309 C308 1.356(15) . ?
C255 H255 0.9500 . ?
C255 C254 1.356(13) . ?
C255 C256 1.376(12) . ?
C254 H254 0.9500 . ?
C229 H229 0.9500 . ?
C229 C230 1.380(14) . ?
C163 H163 0.9500 . ?
C320 H320 0.9500 . ?
C320 C319 1.349(14) . ?
C242 H242 0.9500 . ?
C190 H19A 0.9800 . ?
C190 H19B 0.9800 . ?
C190 H19C 0.9800 . ?
C146 H146 0.9500 . ?
C146 C145 1.386(11) . ?
C146 C147 1.370(12) . ?
C261 H261 0.9500 . ?
C261 C262 1.352(13) . ?
C287 H28A 0.9800 . ?
C287 H28B 0.9800 . ?
C287 H28C 0.9800 . ?
C262 H262 0.9500 . ?
C262 C263 1.401(14) . ?
C152 H152 0.9500 . ?
C152 C153 1.411(13) . ?
C351 H351 0.9500 . ?
C335 H335 0.9500 . ?
C335 C334 1.385(13) . ?
C214 H21A 0.9800 . ?
C214 H21B 0.9800 . ?
C214 H21C 0.9800 . ?
C277 C279 1.545(17) . ?
C277 C278 1.506(18) . ?
C277 C280 1.552(16) . ?
C124 H12A 0.9800 . ?
C124 H12B 0.9800 . ?
C124 H12C 0.9800 . ?
C154 H154 0.9500 . ?
C154 C153 1.368(14) . ?
C197 H19D 0.9800 . ?
C197 H19E 0.9800 . ?
C197 H19F 0.9800 . ?
C145 H145 0.9500 . ?
C244 H244 0.9500 . ?
C338 H338 0.9500 . ?
C338 C339 1.380(15) . ?
C338 C337 1.412(12) . ?
C339 H339 0.9500 . ?
C266 H266 0.9500 . ?
C266 C267 1.403(13) . ?
C143 H14A 0.9900 . ?
C143 H14B 0.9900 . ?
C159 H159 0.9500 . ?
C159 C160 1.381(14) . ?
C61 H61 0.9500 . ?
C249 H249 0.9500 . ?
C337 H337 0.9500 . ?
C268 H268 0.9500 . ?
C268 C269 1.373(14) . ?
C268 C267 1.369(14) . ?
C319 H319 0.9500 . ?
C169 C174 1.401(14) . ?
C169 C170 1.328(14) . ?
C129 H129 0.9500 . ?
C129 C128 1.364(13) . ?
C64 H64 0.9500 . ?
C64 C65 1.388(12) . ?
C269 H269 0.9500 . ?
C153 H153 0.9500 . ?
C251 H251 0.9500 . ?
C140 H140 0.9500 . ?
C140 C141 1.396(14) . ?
C354 H354 0.9500 . ?
C354 C353 1.359(12) . ?
C332 H332 0.9500 . ?
C332 C331 1.378(13) . ?
C147 H147 0.9500 . ?
C225 H225 0.9500 . ?
C225 C224 1.363(14) . ?
C263 H263 0.9500 . ?
C86 H86 0.9500 . ?
C359 H359 0.9500 . ?
C359 C358 1.335(15) . ?
C256 H256 0.9500 . ?
C230 H230 0.9500 . ?
C267 H267 0.9500 . ?
C134 H134 0.9500 . ?
C294 C295 1.514(18) . ?
C294 C297 1.453(17) . ?
C294 C296 1.55(2) . ?
C279 H27D 0.9800 . ?
C279 H27E 0.9800 . ?
C279 H27F 0.9800 . ?
C188 H18A 0.9800 . ?
C188 H18B 0.9800 . ?
C188 H18C 0.9800 . ?
C358 H358 0.9500 . ?
C358 C357 1.360(14) . ?
C68 H68 0.9500 . ?
C353 H353 0.9500 . ?
C160 H160 0.9500 . ?
C224 H224 0.9500 . ?
C331 H331 0.9500 . ?
C206 H20D 0.9800 . ?
C206 H20E 0.9800 . ?
C206 H20F 0.9800 . ?
C307 H307 0.9500 . ?
C307 C308 1.393(14) . ?
C328 H328 0.9500 . ?
C65 H65 0.9500 . ?
C366 H366 0.9500 . ?
C366 C365 1.344(16) . ?
C366 C361 1.363(16) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C334 H334 0.9500 . ?
C100 H10D 0.9800 . ?
C100 H10E 0.9800 . ?
C100 H10F 0.9800 . ?
C312 H312 0.9500 . ?
C312 C313 1.400(11) . ?
C128 H128 0.9500 . ?
C117 H11A 0.9800 . ?
C117 H11B 0.9800 . ?
C117 H11C 0.9800 . ?
C345 H345 0.9500 . ?
C174 H174 0.9500 . ?
C170 H170 0.9500 . ?
C170 C171 1.384(15) . ?
C357 H357 0.9500 . ?
C141 H141 0.9500 . ?
C189 H18D 0.9800 . ?
C189 H18E 0.9800 . ?
C189 H18F 0.9800 . ?
C308 H308 0.9500 . ?
C171 H171 0.9500 . ?
C10 H10G 0.9800 . ?
C10 H10H 0.9800 . ?
C10 H10I 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C362 H362 0.9500 . ?
C362 C361 1.380(13) . ?
C362 C363 1.362(17) . ?
C313 H313 0.9500 . ?
C116 H11D 0.9800 . ?
C116 H11E 0.9800 . ?
C116 H11F 0.9800 . ?
C377 H377 0.9500 . ?
C377 C378 1.339(19) . ?
C377 C376 1.35(2) . ?
C365 H365 0.9500 . ?
C365 C364 1.405(16) . ?
C115 H11G 0.9800 . ?
C115 H11H 0.9800 . ?
C115 H11I 0.9800 . ?
C378 H378 0.9500 . ?
C378 C373 1.381(19) . ?
C295 H29A 0.9800 . ?
C295 H29B 0.9800 . ?
C295 H29C 0.9800 . ?
C367 H367 0.9500 . ?
C367 C372 1.370(18) . ?
C367 C368 1.390(18) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C361 H361 0.9500 . ?
C372 H372 0.9500 . ?
C372 C371 1.398(16) . ?
C363 H363 0.9500 . ?
C363 C364 1.370(18) . ?
C368 H368 0.9500 . ?
C368 C369 1.322(17) . ?
C207 H20G 0.9800 . ?
C207 H20H 0.9800 . ?
C207 H20I 0.9800 . ?
C376 H376 0.9500 . ?
C376 C375 1.404(19) . ?
C383 H383 0.9500 . ?
C383 C384 1.3900 . ?
C383 C382 1.3900 . ?
C384 H384 0.9500 . ?
C384 C379 1.3900 . ?
C379 H379 0.9500 . ?
C379 C380 1.3900 . ?
C380 H380 0.9500 . ?
C380 C381 1.3900 . ?
C381 H381 0.9500 . ?
C381 C382 1.3900 . ?
C382 H382 0.9500 . ?
C297 H29D 0.9800 . ?
C297 H29E 0.9800 . ?
C297 H29F 0.9800 . ?
C374 H374 0.9500 . ?
C374 C373 1.38(2) . ?
C374 C375 1.344(19) . ?
C364 H364 0.9500 . ?
C373 H373 0.9500 . ?
C278 H27G 0.9800 . ?
C278 H27H 0.9800 . ?
C278 H27I 0.9800 . ?
C371 H371 0.9500 . ?
C371 C370 1.359(17) . ?
C98 H98A 0.9800 . ?
C98 H98B 0.9800 . ?
C98 H98C 0.9800 . ?
C375 H375 0.9500 . ?
C316 H316 0.9500 . ?
C280 H28D 0.9800 . ?
C280 H28E 0.9800 . ?
C280 H28F 0.9800 . ?
C369 H369 0.9500 . ?
C369 C370 1.453(19) . ?
C296 H29G 0.9800 . ?
C296 H29H 0.9800 . ?
C296 H29I 0.9800 . ?
C370 H370 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P9 Ni2 Al2 109.24(9) . . ?
P9 Ni2 H 102(5) . . ?
P6 Ni2 P9 110.48(9) . . ?
P6 Ni2 Al2 73.21(8) . . ?
P6 Ni2 H 120(5) . . ?
P7 Ni2 P9 112.35(9) . . ?
P7 Ni2 P6 112.49(9) . . ?
P7 Ni2 Al2 131.68(9) . . ?
P7 Ni2 H 98(5) . . ?
Al2 Ni2 H 49(5) . . ?
P1 Ni1 P2 112.94(8) . . ?
P1 Ni1 P4 110.51(8) . . ?
P1 Ni1 Al1 73.95(8) . . ?
P1 Ni1 HA 115(5) . . ?
P2 Ni1 P4 112.84(8) . . ?
P2 Ni1 Al1 131.29(9) . . ?
P2 Ni1 HA 105(5) . . ?
P4 Ni1 Al1 108.28(9) . . ?
P4 Ni1 HA 99(5) . . ?
Al1 Ni1 HA 42(5) . . ?
P12 Ni3 Al3 107.99(9) . . ?
P11 Ni3 P12 110.67(9) . . ?
P11 Ni3 P14 112.39(9) . . ?
P11 Ni3 Al3 73.51(8) . . ?
P14 Ni3 P12 113.12(9) . . ?
P14 Ni3 Al3 131.77(10) . . ?
P16 Ni4 P17 112.65(9) . . ?
P16 Ni4 P19 110.03(9) . . ?
P16 Ni4 Al4 73.62(9) . . ?
P17 Ni4 P19 113.08(9) . . ?
P17 Ni4 Al4 131.88(9) . . ?
P19 Ni4 Al4 108.05(8) . . ?
Ni1 P1 Al1 54.73(7) . . ?
C19 P1 Ni1 125.3(3) . . ?
C19 P1 Al1 83.2(3) . . ?
C19 P1 C1 98.2(3) . . ?
C35 P1 Ni1 109.2(2) . . ?
C35 P1 Al1 161.4(2) . . ?
C35 P1 C19 102.7(3) . . ?
C35 P1 C1 104.3(3) . . ?
C1 P1 Ni1 114.7(2) . . ?
C1 P1 Al1 92.0(3) . . ?
C162 P9 Ni2 119.0(2) . . ?
C162 P9 C156 99.9(4) . . ?
C168 P9 Ni2 111.2(3) . . ?
C168 P9 C162 104.4(4) . . ?
C168 P9 C156 100.8(4) . . ?
C156 P9 Ni2 119.2(3) . . ?
C41 P2 Ni1 114.8(2) . . ?
C41 P2 C47 100.4(3) . . ?
C47 P2 Ni1 117.5(3) . . ?
C54 P2 Ni1 119.4(2) . . ?
C54 P2 C41 104.0(4) . . ?
C54 P2 C47 97.7(3) . . ?
Ni2 P6 Al2 55.16(7) . . ?
C96 P6 Ni2 114.3(2) . . ?
C96 P6 Al2 92.1(3) . . ?
C109 P6 Ni2 126.3(3) . . ?
C109 P6 Al2 83.7(3) . . ?
C109 P6 C96 98.4(3) . . ?
C125 P6 Ni2 109.4(2) . . ?
C125 P6 Al2 161.2(2) . . ?
C125 P6 C96 105.1(3) . . ?
C125 P6 C109 100.8(3) . . ?
C137 P7 Ni2 116.9(2) . . ?
C137 P7 C143 100.4(4) . . ?
C137 P7 C131 102.5(4) . . ?
C143 P7 Ni2 117.5(3) . . ?
C131 P7 Ni2 119.3(3) . . ?
C131 P7 C143 96.6(4) . . ?
C227 P12 Ni3 121.0(2) . . ?
C227 P12 C233 103.0(4) . . ?
C227 P12 C221 100.1(4) . . ?
C233 P12 Ni3 110.8(3) . . ?
C221 P12 Ni3 119.2(3) . . ?
C221 P12 C233 99.6(4) . . ?
Ni4 P16 Al4 55.02(7) . . ?
C289 P16 Ni4 125.7(3) . . ?
C289 P16 Al4 82.3(3) . . ?
C305 P16 Ni4 109.1(3) . . ?
C305 P16 Al4 159.9(3) . . ?
C305 P16 C289 101.7(4) . . ?
C272 P16 Ni4 114.6(2) . . ?
C272 P16 Al4 92.3(3) . . ?
C272 P16 C289 97.2(3) . . ?
C272 P16 C305 106.5(4) . . ?
C78 P4 Ni1 112.0(3) . . ?
C78 P4 C72 103.3(4) . . ?
C78 P4 C66 99.8(3) . . ?
C72 P4 Ni1 119.8(2) . . ?
C72 P4 C66 100.4(4) . . ?
C66 P4 Ni1 118.7(3) . . ?
C78 P5 C79 102.8(4) . . ?
C85 P5 C79 97.3(4) . . ?
C85 P5 C78 101.0(4) . . ?
C259 P15 C265 98.3(4) . . ?
C259 P15 C258 99.4(4) . . ?
C265 P15 C258 104.7(4) . . ?
Ni3 P11 Al3 55.05(7) . . ?
C182 P11 Ni3 114.1(2) . . ?
C182 P11 Al3 91.6(3) . . ?
C199 P11 Ni3 125.7(2) . . ?
C199 P11 Al3 83.1(3) . . ?
C199 P11 C182 98.3(3) . . ?
C215 P11 Ni3 109.2(2) . . ?
C215 P11 Al3 161.5(2) . . ?
C215 P11 C182 104.9(3) . . ?
C215 P11 C199 102.4(3) . . ?
C323 P17 Ni4 117.6(3) . . ?
C311 P17 Ni4 118.1(3) . . ?
C311 P17 C323 98.6(4) . . ?
C317 P17 Ni4 115.9(2) . . ?
C317 P17 C323 100.1(4) . . ?
C317 P17 C311 103.6(4) . . ?
C252 P14 Ni3 116.9(2) . . ?
C252 P14 C246 103.0(4) . . ?
C252 P14 C258 100.2(3) . . ?
C246 P14 Ni3 118.6(2) . . ?
C246 P14 C258 97.5(3) . . ?
C258 P14 Ni3 117.3(3) . . ?
C234 P13 C233 100.0(4) . . ?
C240 P13 C234 96.3(4) . . ?
C240 P13 C233 103.8(4) . . ?
C355 P20 C348 102.2(4) . . ?
C349 P20 C355 97.3(4) . . ?
C349 P20 C348 100.1(4) . . ?
Ni1 Al1 P1 51.32(7) . . ?
Ni1 Al1 HA 38(5) . . ?
P1 Al1 HA 89(5) . . ?
O1 Al1 Ni1 130.49(18) . . ?
O1 Al1 P1 163.62(18) . . ?
O1 Al1 HA 96(5) . . ?
N2 Al1 Ni1 110.4(2) . . ?
N2 Al1 P1 81.0(2) . . ?
N2 Al1 O1 83.8(3) . . ?
N2 Al1 HA 131(5) . . ?
N1 Al1 Ni1 114.8(2) . . ?
N1 Al1 P1 87.5(2) . . ?
N1 Al1 O1 103.3(3) . . ?
N1 Al1 N2 109.0(3) . . ?
N1 Al1 HA 118(5) . . ?
C47 P3 C60 99.3(4) . . ?
C48 P3 C47 104.7(4) . . ?
C48 P3 C60 99.5(4) . . ?
C324 P18 C323 100.1(4) . . ?
C324 P18 C330 98.3(4) . . ?
C330 P18 C323 104.9(4) . . ?
C342 P19 Ni4 120.5(2) . . ?
C342 P19 C348 103.8(4) . . ?
C342 P19 C336 99.8(4) . . ?
C348 P19 Ni4 111.0(3) . . ?
C336 P19 Ni4 119.1(2) . . ?
C336 P19 C348 99.7(4) . . ?
C150 P8 C144 98.7(3) . . ?
C150 P8 C143 105.3(4) . . ?
C144 P8 C143 98.5(4) . . ?
Ni2 Al2 P6 51.64(7) . . ?
Ni2 Al2 H 40(4) . . ?
P6 Al2 H 91(4) . . ?
O3 Al2 Ni2 131.76(19) . . ?
O3 Al2 P6 164.01(18) . . ?
O3 Al2 H 97(4) . . ?
N3 Al2 Ni2 110.5(2) . . ?
N3 Al2 P6 80.8(2) . . ?
N3 Al2 O3 83.9(3) . . ?
N3 Al2 H 135(4) . . ?
N4 Al2 Ni2 115.2(2) . . ?
N4 Al2 P6 87.8(2) . . ?
N4 Al2 O3 101.5(3) . . ?
N4 Al2 N3 108.9(3) . . ?
N4 Al2 H 115(4) . . ?
Ni3 Al3 P11 51.44(7) . . ?
O5 Al3 Ni3 130.98(18) . . ?
O5 Al3 P11 163.50(19) . . ?
N5 Al3 Ni3 110.9(2) . . ?
N5 Al3 P11 81.5(2) . . ?
N5 Al3 O5 83.0(3) . . ?
N6 Al3 Ni3 115.4(2) . . ?
N6 Al3 P11 88.0(2) . . ?
N6 Al3 O5 102.3(3) . . ?
N6 Al3 N5 108.8(3) . . ?
Ni4 Al4 P16 51.36(7) . . ?
O7 Al4 Ni4 131.28(19) . . ?
O7 Al4 P16 163.19(18) . . ?
N7 Al4 Ni4 110.3(2) . . ?
N7 Al4 P16 80.8(2) . . ?
N7 Al4 O7 83.3(3) . . ?
N8 Al4 Ni4 115.3(2) . . ?
N8 Al4 P16 87.7(2) . . ?
N8 Al4 O7 102.6(3) . . ?
N8 Al4 N7 108.6(3) . . ?
C168 P10 C175 100.3(4) . . ?
C168 P10 C169 105.1(4) . . ?
C169 P10 C175 98.4(4) . . ?
C282 O7 Al4 111.9(5) . . ?
C282 O7 C287 119.7(6) . . ?
C287 O7 Al4 127.4(5) . . ?
C192 O5 Al3 111.9(4) . . ?
C192 O5 C197 119.6(6) . . ?
C197 O5 Al3 127.7(5) . . ?
C106 O3 Al2 111.7(5) . . ?
C106 O3 C107 119.8(6) . . ?
C107 O3 Al2 127.9(5) . . ?
C299 O8 C304 117.3(7) . . ?
C12 O1 Al1 111.8(4) . . ?
C12 O1 C17 119.8(6) . . ?
C17 O1 Al1 127.4(5) . . ?
C213 O6 C214 116.1(7) . . ?
C29 O2 C34 116.8(7) . . ?
C123 O4 C124 116.7(7) . . ?
C11 N2 Al1 110.3(5) . . ?
C2 N2 Al1 126.3(5) . . ?
C2 N2 C11 123.3(6) . . ?
C91 N3 Al2 126.6(5) . . ?
C101 N3 Al2 110.8(5) . . ?
C101 N3 C91 122.6(6) . . ?
C28 N1 Al1 122.3(5) . . ?
C18 N1 Al1 117.9(5) . . ?
C18 N1 C28 118.8(6) . . ?
C181 N5 Al3 126.9(5) . . ?
C191 N5 Al3 111.9(5) . . ?
C191 N5 C181 121.1(6) . . ?
C198 N6 Al3 117.8(5) . . ?
C198 N6 C208 118.4(6) . . ?
C208 N6 Al3 122.8(5) . . ?
C108 N4 Al2 118.1(5) . . ?
C108 N4 C118 118.6(6) . . ?
C118 N4 Al2 122.4(5) . . ?
C281 N7 Al4 110.5(5) . . ?
C271 N7 Al4 127.4(5) . . ?
C271 N7 C281 122.1(6) . . ?
C46 C41 P2 121.5(6) . . ?
C46 C41 C42 119.3(7) . . ?
C42 C41 P2 118.6(5) . . ?
C133 C132 H132 119.9 . . ?
C133 C132 C131 120.1(7) . . ?
C131 C132 H132 119.9 . . ?
C288 N8 Al4 117.4(5) . . ?
C288 N8 C298 120.1(6) . . ?
C298 N8 Al4 121.5(5) . . ?
C94 C93 H93 118.7 . . ?
C94 C93 C92 122.6(7) . . ?
C92 C93 H93 118.7 . . ?
N3 C91 C96 120.7(6) . . ?
N3 C91 C92 122.8(7) . . ?
C96 C91 C92 116.4(7) . . ?
O4 C123 C118 114.6(7) . . ?
C122 C123 O4 123.2(8) . . ?
C122 C123 C118 122.2(7) . . ?
C29 C28 N1 123.1(7) . . ?
C33 C28 N1 119.0(7) . . ?
C33 C28 C29 117.7(7) . . ?
C138 C137 P7 120.1(6) . . ?
C138 C137 C142 118.7(8) . . ?
C142 C137 P7 120.7(7) . . ?
C94 C95 H95 118.6 . . ?
C96 C95 H95 118.6 . . ?
C96 C95 C94 122.7(8) . . ?
N5 C181 C186 124.3(7) . . ?
N5 C181 C182 119.7(6) . . ?
C186 C181 C182 115.9(7) . . ?
C325 C324 P18 118.8(6) . . ?
C325 C324 C329 117.0(7) . . ?
C329 C324 P18 124.2(6) . . ?
C181 C186 H186 118.6 . . ?
C185 C186 C181 122.8(8) . . ?
C185 C186 H186 118.6 . . ?
C5 C6 H6 118.5 . . ?
C1 C6 H6 118.5 . . ?
C1 C6 C5 122.9(7) . . ?
C6 C5 C7 120.4(7) . . ?
C4 C5 C6 116.2(7) . . ?
C4 C5 C7 123.4(7) . . ?
C5 C4 H4 119.6 . . ?
C5 C4 C3 120.9(7) . . ?
C3 C4 H4 119.6 . . ?
C289 C290 H290 118.7 . . ?
C291 C290 H290 118.7 . . ?
C291 C290 C289 122.7(8) . . ?
N6 C198 C199 120.5(7) . . ?
C203 C198 N6 121.7(8) . . ?
C203 C198 C199 117.7(7) . . ?
O2 C29 C28 114.6(7) . . ?
O2 C29 C30 124.9(8) . . ?
C30 C29 C28 120.5(7) . . ?
N1 C18 C19 122.7(6) . . ?
N1 C18 C23 122.3(7) . . ?
C19 C18 C23 115.0(7) . . ?
C35 C40 H40 119.5 . . ?
C39 C40 H40 119.5 . . ?
C39 C40 C35 121.0(7) . . ?
C93 C94 C95 115.6(7) . . ?
C93 C94 C97 124.0(7) . . ?
C95 C94 C97 120.4(7) . . ?
C213 C212 H212 120.4 . . ?
C213 C212 C211 119.2(8) . . ?
C211 C212 H212 120.4 . . ?
O5 C192 C191 111.5(7) . . ?
C193 C192 O5 123.1(7) . . ?
C193 C192 C191 125.3(7) . . ?
C192 C193 H193 121.1 . . ?
C192 C193 C194 117.8(8) . . ?
C194 C193 H193 121.1 . . ?
C199 C200 H200 118.2 . . ?
C201 C200 H200 118.2 . . ?
C201 C200 C199 123.7(8) . . ?
C232 C227 P12 118.5(6) . . ?
C232 C227 C228 117.3(8) . . ?
C228 C227 P12 124.1(7) . . ?
N4 C108 C109 121.5(7) . . ?
N4 C108 C113 122.7(8) . . ?
C113 C108 C109 115.8(7) . . ?
C84 C79 P5 114.2(6) . . ?
C80 C79 P5 127.7(6) . . ?
C80 C79 C84 118.1(8) . . ?
N8 C288 C289 122.0(7) . . ?
N8 C288 C293 122.3(8) . . ?
C289 C288 C293 115.6(7) . . ?
C11 C12 O1 111.6(7) . . ?
C13 C12 O1 123.8(7) . . ?
C13 C12 C11 124.7(7) . . ?
C290 C289 P16 114.8(6) . . ?
C288 C289 P16 124.2(6) . . ?
C288 C289 C290 121.0(7) . . ?
N2 C11 C16 126.9(7) . . ?
C12 C11 N2 116.5(6) . . ?
C12 C11 C16 116.3(7) . . ?
C271 C276 H276 118.4 . . ?
C275 C276 H276 118.4 . . ?
C275 C276 C271 123.3(7) . . ?
C239 C234 P13 116.2(6) . . ?
C235 C234 P13 124.3(6) . . ?
C235 C234 C239 119.5(8) . . ?
C72 C77 H77 120.5 . . ?
C76 C77 H77 120.5 . . ?
C76 C77 C72 118.9(8) . . ?
C281 C282 O7 111.4(7) . . ?
C283 C282 O7 122.9(7) . . ?
C283 C282 C281 125.6(8) . . ?
O3 C106 C101 111.5(7) . . ?
C105 C106 O3 124.1(8) . . ?
C105 C106 C101 124.4(8) . . ?
C181 C182 P11 118.6(5) . . ?
C183 C182 P11 122.7(6) . . ?
C183 C182 C181 118.7(6) . . ?
C343 C342 P19 123.6(7) . . ?
C347 C342 P19 117.8(6) . . ?
C347 C342 C343 118.5(8) . . ?
C18 C19 P1 123.0(5) . . ?
C20 C19 P1 115.9(6) . . ?
C20 C19 C18 120.9(6) . . ?
C123 C122 H122 120.3 . . ?
C123 C122 C121 119.4(8) . . ?
C121 C122 H122 120.3 . . ?
C41 C46 H46 119.6 . . ?
C41 C46 C45 120.9(8) . . ?
C45 C46 H46 119.6 . . ?
C216 C217 H217 119.0 . . ?
C218 C217 H217 119.0 . . ?
C218 C217 C216 122.0(8) . . ?
C260 C259 P15 119.8(6) . . ?
C260 C259 C264 116.7(7) . . ?
C264 C259 P15 123.5(6) . . ?
C198 C203 H203 119.3 . . ?
C198 C203 C202 121.3(8) . . ?
C202 C203 H203 119.3 . . ?
O6 C213 C208 114.5(7) . . ?
C212 C213 O6 123.8(7) . . ?
C212 C213 C208 121.8(7) . . ?
C28 C33 H33 119.3 . . ?
C32 C33 C28 121.5(8) . . ?
C32 C33 H33 119.3 . . ?
C22 C21 C24 125.4(7) . . ?
C22 C21 C20 114.9(7) . . ?
C20 C21 C24 119.6(7) . . ?
C324 C325 H325 119.4 . . ?
C326 C325 C324 121.1(8) . . ?
C326 C325 H325 119.4 . . ?
P17 C323 P18 110.8(4) . . ?
P17 C323 H32A 109.5 . . ?
P17 C323 H32B 109.5 . . ?
P18 C323 H32A 109.5 . . ?
P18 C323 H32B 109.5 . . ?
H32A C323 H32B 108.1 . . ?
C234 C239 H239 119.8 . . ?
C238 C239 C234 120.5(8) . . ?
C238 C239 H239 119.8 . . ?
C167 C162 P9 119.4(6) . . ?
C167 C162 C163 118.3(8) . . ?
C163 C162 P9 122.2(7) . . ?
P4 C78 P5 118.9(4) . . ?
P4 C78 H78A 107.6 . . ?
P4 C78 H78B 107.6 . . ?
P5 C78 H78A 107.6 . . ?
P5 C78 H78B 107.6 . . ?
H78A C78 H78B 107.0 . . ?
C40 C35 P1 119.7(6) . . ?
C36 C35 P1 122.6(6) . . ?
C36 C35 C40 117.6(7) . . ?
C310 C305 P16 119.8(7) . . ?
C306 C305 P16 119.9(6) . . ?
C306 C305 C310 120.0(8) . . ?
C162 C167 H167 118.9 . . ?
C166 C167 C162 122.2(8) . . ?
C166 C167 H167 118.9 . . ?
P2 C47 H47A 109.4 . . ?
P2 C47 H47B 109.4 . . ?
P3 C47 P2 111.4(4) . . ?
P3 C47 H47A 109.4 . . ?
P3 C47 H47B 109.4 . . ?
H47A C47 H47B 108.0 . . ?
C198 C199 P11 124.7(5) . . ?
C200 C199 P11 117.2(6) . . ?
C200 C199 C198 118.0(7) . . ?
C253 C252 P14 120.5(6) . . ?
C253 C252 C257 118.5(8) . . ?
C257 C252 P14 120.5(6) . . ?
N7 C281 C286 128.1(7) . . ?
C282 C281 N7 116.1(7) . . ?
C282 C281 C286 115.8(8) . . ?
C178 C179 H179 119.1 . . ?
C180 C179 H179 119.1 . . ?
C180 C179 C178 121.8(7) . . ?
C71 C70 H70 119.8 . . ?
C71 C70 C69 120.5(8) . . ?
C69 C70 H70 119.8 . . ?
C54 C55 H55 120.0 . . ?
C56 C55 H55 120.0 . . ?
C56 C55 C54 120.0(8) . . ?
C91 C96 P6 117.5(6) . . ?
C95 C96 P6 121.9(6) . . ?
C95 C96 C91 120.6(7) . . ?
C93 C92 C91 120.5(7) . . ?
C93 C92 H92 119.7 . . ?
C91 C92 H92 119.7 . . ?
C125 C130 H130 120.7 . . ?
C129 C130 H130 120.7 . . ?
C129 C130 C125 118.6(8) . . ?
C245 C240 P13 127.7(7) . . ?
C245 C240 C241 115.8(8) . . ?
C241 C240 P13 116.5(6) . . ?
C108 C109 P6 123.0(6) . . ?
C110 C109 P6 117.8(6) . . ?
C110 C109 C108 119.1(7) . . ?
C282 C283 H283 121.3 . . ?
C282 C283 C284 117.3(8) . . ?
C284 C283 H283 121.3 . . ?
C360 C355 P20 116.5(6) . . ?
C356 C355 P20 128.1(6) . . ?
C356 C355 C360 115.4(8) . . ?
C288 C293 H293 119.2 . . ?
C292 C293 C288 121.6(8) . . ?
C292 C293 H293 119.2 . . ?
C299 C298 N8 122.2(7) . . ?
C299 C298 C303 118.5(8) . . ?
C303 C298 N8 119.3(7) . . ?
C101 C102 H102 119.4 . . ?
C103 C102 H102 119.4 . . ?
C103 C102 C101 121.2(8) . . ?
C118 C119 H119 119.8 . . ?
C118 C119 C120 120.5(8) . . ?
C120 C119 H119 119.8 . . ?
C46 C45 H45 119.5 . . ?
C44 C45 C46 120.9(8) . . ?
C44 C45 H45 119.5 . . ?
C106 C105 H105 120.5 . . ?
C106 C105 C104 119.0(9) . . ?
C104 C105 H105 120.5 . . ?
C286 C285 H285 118.9 . . ?
C284 C285 H285 118.9 . . ?
C284 C285 C286 122.2(8) . . ?
C4 C3 H3 118.5 . . ?
C2 C3 C4 122.9(7) . . ?
C2 C3 H3 118.5 . . ?
C11 C16 H16 120.5 . . ?
C15 C16 C11 118.9(8) . . ?
C15 C16 H16 120.5 . . ?
O8 C299 C298 116.0(7) . . ?
O8 C299 C300 124.0(8) . . ?
C300 C299 C298 119.9(7) . . ?
N4 C118 C123 123.2(7) . . ?
C119 C118 N4 119.5(7) . . ?
C119 C118 C123 117.2(7) . . ?
C217 C216 H216 120.3 . . ?
C217 C216 C215 119.4(8) . . ?
C215 C216 H216 120.3 . . ?
C90 C85 P5 124.6(6) . . ?
C86 C85 P5 116.9(6) . . ?
C86 C85 C90 118.4(7) . . ?
C54 C59 H59 119.9 . . ?
C54 C59 C58 120.2(8) . . ?
C58 C59 H59 119.9 . . ?
C342 C343 H343 119.7 . . ?
C342 C343 C344 120.6(9) . . ?
C344 C343 H343 119.7 . . ?
C317 C322 H322 119.3 . . ?
C321 C322 H322 119.3 . . ?
C321 C322 C317 121.5(9) . . ?
C13 C14 H14 120.9 . . ?
C15 C14 H14 120.9 . . ?
C15 C14 C13 118.1(8) . . ?
C182 C183 H183 118.0 . . ?
C184 C183 C182 123.9(7) . . ?
C184 C183 H183 118.0 . . ?
C179 C178 H178 120.5 . . ?
C177 C178 C179 119.0(8) . . ?
C177 C178 H178 120.5 . . ?
C186 C185 H185 119.2 . . ?
C186 C185 C184 121.7(7) . . ?
C184 C185 H185 119.2 . . ?
C183 C184 C185 115.5(7) . . ?
C183 C184 C187 120.5(7) . . ?
C185 C184 C187 124.0(7) . . ?
C155 C150 P8 126.0(7) . . ?
C151 C150 P8 115.8(6) . . ?
C151 C150 C155 118.1(8) . . ?
C77 C72 P4 123.4(6) . . ?
C73 C72 P4 117.8(5) . . ?
C73 C72 C77 118.7(7) . . ?
C130 C125 P6 118.3(6) . . ?
C126 C125 P6 122.2(6) . . ?
C126 C125 C130 119.2(8) . . ?
C40 C39 H39 119.7 . . ?
C38 C39 C40 120.5(8) . . ?
C38 C39 H39 119.7 . . ?
N2 C2 C3 123.2(7) . . ?
N2 C2 C1 122.0(6) . . ?
C3 C2 C1 114.8(7) . . ?
C213 C208 N6 123.6(7) . . ?
C213 C208 C209 116.7(7) . . ?
C209 C208 N6 119.5(7) . . ?
C10 C7 C5 107.1(7) . . ?
C8 C7 C5 112.1(6) . . ?
C8 C7 C10 108.7(8) . . ?
C8 C7 C9 108.8(9) . . ?
C9 C7 C5 111.0(7) . . ?
C9 C7 C10 109.0(9) . . ?
C29 C30 H30 119.6 . . ?
C31 C30 C29 120.9(8) . . ?
C31 C30 H30 119.6 . . ?
C217 C218 H218 120.7 . . ?
C217 C218 C219 118.6(9) . . ?
C219 C218 H218 120.7 . . ?
C350 C349 P20 117.8(6) . . ?
C350 C349 C354 117.7(7) . . ?
C354 C349 P20 124.4(6) . . ?
C227 C232 H232 119.1 . . ?
C231 C232 C227 121.8(8) . . ?
C231 C232 H232 119.1 . . ?
C66 C67 H67 119.2 . . ?
C68 C67 H67 119.2 . . ?
C68 C67 C66 121.6(8) . . ?
C12 C13 C14 118.1(8) . . ?
C12 C13 H13 120.9 . . ?
C14 C13 H13 120.9 . . ?
N3 C101 C106 116.2(6) . . ?
N3 C101 C102 129.2(7) . . ?
C102 C101 C106 114.3(7) . . ?
C312 C311 P17 122.9(7) . . ?
C316 C311 P17 117.9(7) . . ?
C316 C311 C312 118.6(8) . . ?
C18 C23 H23 119.2 . . ?
C22 C23 C18 121.6(8) . . ?
C22 C23 H23 119.2 . . ?
C191 C196 H196 119.3 . . ?
C191 C196 C195 121.4(8) . . ?
C195 C196 H196 119.3 . . ?
C70 C71 H71 119.7 . . ?
C70 C71 C66 120.6(8) . . ?
C66 C71 H71 119.7 . . ?
C167 C166 H166 120.4 . . ?
C167 C166 C165 119.3(9) . . ?
C165 C166 H166 120.4 . . ?
C41 C42 H42 120.3 . . ?
C43 C42 C41 119.5(7) . . ?
C43 C42 H42 120.3 . . ?
C108 C113 H113 119.2 . . ?
C112 C113 C108 121.6(8) . . ?
C112 C113 H113 119.2 . . ?
C305 C310 H310 119.9 . . ?
C305 C310 C309 120.2(9) . . ?
C309 C310 H310 119.9 . . ?
C184 C187 C189 111.2(8) . . ?
C190 C187 C184 109.0(7) . . ?
C190 C187 C188 109.3(8) . . ?
C190 C187 C189 106.9(7) . . ?
C188 C187 C184 110.3(6) . . ?
C188 C187 C189 110.1(8) . . ?
C105 C104 H104 120.8 . . ?
C105 C104 C103 118.5(9) . . ?
C103 C104 H104 120.8 . . ?
C281 C286 H286 120.1 . . ?
C285 C286 C281 119.8(8) . . ?
C285 C286 H286 120.1 . . ?
C55 C54 P2 123.0(6) . . ?
C55 C54 C59 119.7(7) . . ?
C59 C54 P2 117.0(6) . . ?
C76 C75 H75 121.1 . . ?
C76 C75 C74 117.8(9) . . ?
C74 C75 H75 121.1 . . ?
C176 C175 P10 121.6(7) . . ?
C180 C175 P10 118.0(7) . . ?
C180 C175 C176 120.1(8) . . ?
C203 C202 H202 119.1 . . ?
C201 C202 C203 121.9(7) . . ?
C201 C202 H202 119.1 . . ?
P12 C233 H23A 108.0 . . ?
P12 C233 H23B 108.0 . . ?
P13 C233 P12 117.3(5) . . ?
P13 C233 H23A 108.0 . . ?
P13 C233 H23B 108.0 . . ?
H23A C233 H23B 107.2 . . ?
C234 C235 H235 119.9 . . ?
C234 C235 C236 120.2(8) . . ?
C236 C235 H235 119.9 . . ?
C166 C165 H165 120.2 . . ?
C164 C165 C166 119.5(9) . . ?
C164 C165 H165 120.2 . . ?
C150 C155 H155 120.3 . . ?
C150 C155 C154 119.4(9) . . ?
C154 C155 H155 120.3 . . ?
C16 C15 C14 123.6(8) . . ?
C16 C15 H15 118.2 . . ?
C14 C15 H15 118.2 . . ?
C77 C76 H76 118.4 . . ?
C75 C76 C77 123.1(8) . . ?
C75 C76 H76 118.4 . . ?
C252 C253 H253 119.9 . . ?
C252 C253 C254 120.2(8) . . ?
C254 C253 H253 119.9 . . ?
C135 C136 H136 120.0 . . ?
C135 C136 C131 120.0(9) . . ?
C131 C136 H136 120.0 . . ?
C178 C177 H177 120.2 . . ?
C178 C177 C176 119.5(9) . . ?
C176 C177 H177 120.2 . . ?
C21 C22 C23 123.6(7) . . ?
C21 C22 H22 118.2 . . ?
C23 C22 H22 118.2 . . ?
C6 C1 P1 122.6(6) . . ?
C6 C1 C2 121.3(7) . . ?
C2 C1 P1 116.1(5) . . ?
C42 C43 H43 119.6 . . ?
C42 C43 C44 120.8(9) . . ?
C44 C43 H43 119.6 . . ?
C35 C36 H36 119.4 . . ?
C37 C36 C35 121.2(8) . . ?
C37 C36 H36 119.4 . . ?
C290 C291 C294 119.6(9) . . ?
C292 C291 C290 116.2(8) . . ?
C292 C291 C294 124.2(9) . . ?
C81 C82 H82 119.5 . . ?
C81 C82 C83 121.1(9) . . ?
C83 C82 H82 119.5 . . ?
C303 C302 H302 120.1 . . ?
C303 C302 C301 119.8(8) . . ?
C301 C302 H302 120.1 . . ?
C227 C228 H228 119.3 . . ?
C229 C228 C227 121.3(9) . . ?
C229 C228 H228 119.3 . . ?
C271 C272 P16 118.3(6) . . ?
C273 C272 P16 123.5(6) . . ?
C273 C272 C271 118.2(6) . . ?
C218 C219 H219 119.5 . . ?
C220 C219 C218 121.0(9) . . ?
C220 C219 H219 119.5 . . ?
C299 C300 H300 119.9 . . ?
C301 C300 C299 120.2(8) . . ?
C301 C300 H300 119.9 . . ?
C61 C60 P3 117.7(6) . . ?
C61 C60 C65 119.8(8) . . ?
C65 C60 P3 122.5(6) . . ?
N7 C271 C272 118.6(6) . . ?
C276 C271 N7 125.2(7) . . ?
C276 C271 C272 116.2(7) . . ?
C314 C315 H315 120.7 . . ?
C314 C315 C316 118.6(9) . . ?
C316 C315 H315 120.7 . . ?
C270 C265 P15 115.1(6) . . ?
C266 C265 P15 128.1(7) . . ?
C266 C265 C270 116.7(8) . . ?
C200 C201 C202 117.1(7) . . ?
C200 C201 C204 118.8(8) . . ?
C202 C201 C204 124.1(7) . . ?
C59 C58 H58 120.5 . . ?
C57 C58 C59 119.0(9) . . ?
C57 C58 H58 120.5 . . ?
C293 C292 H292 118.8 . . ?
C291 C292 C293 122.4(8) . . ?
C291 C292 H292 118.8 . . ?
C75 C74 H74 119.4 . . ?
C73 C74 C75 121.1(9) . . ?
C73 C74 H74 119.4 . . ?
O3 C107 H10A 109.5 . . ?
O3 C107 H10B 109.5 . . ?
O3 C107 H10C 109.5 . . ?
H10A C107 H10B 109.5 . . ?
H10A C107 H10C 109.5 . . ?
H10B C107 H10C 109.5 . . ?
C351 C352 H352 120.1 . . ?
C351 C352 C353 119.8(8) . . ?
C353 C352 H352 120.1 . . ?
C149 C144 P8 117.6(6) . . ?
C145 C144 P8 122.9(6) . . ?
C145 C144 C149 119.4(7) . . ?
C88 C87 H87 119.3 . . ?
C88 C87 C86 121.3(7) . . ?
C86 C87 H87 119.3 . . ?
C322 C317 P17 119.6(7) . . ?
C318 C317 P17 121.6(7) . . ?
C318 C317 C322 118.0(8) . . ?
C340 C341 H341 119.1 . . ?
C340 C341 C336 121.9(8) . . ?
C336 C341 H341 119.1 . . ?
C144 C149 H149 119.9 . . ?
C144 C149 C148 120.3(8) . . ?
C148 C149 H149 119.9 . . ?
C137 C138 H138 119.2 . . ?
C137 C138 C139 121.6(9) . . ?
C139 C138 H138 119.2 . . ?
C173 C172 H172 119.8 . . ?
C173 C172 C171 120.3(10) . . ?
C171 C172 H172 119.8 . . ?
C67 C66 P4 117.1(6) . . ?
C67 C66 C71 118.5(7) . . ?
C71 C66 P4 124.2(6) . . ?
C252 C257 H257 119.2 . . ?
C252 C257 C256 121.5(8) . . ?
C256 C257 H257 119.2 . . ?
C275 C274 C273 116.0(7) . . ?
C275 C274 C277 123.9(8) . . ?
C273 C274 C277 120.0(8) . . ?
C45 C44 C43 118.6(8) . . ?
C45 C44 H44 120.7 . . ?
C43 C44 H44 120.7 . . ?
C136 C135 H135 118.6 . . ?
C136 C135 C134 122.8(9) . . ?
C134 C135 H135 118.6 . . ?
C247 C246 P14 119.1(6) . . ?
C247 C246 C251 116.6(8) . . ?
C251 C246 P14 124.3(7) . . ?
C157 C158 H158 119.5 . . ?
C157 C158 C159 121.0(9) . . ?
C159 C158 H158 119.5 . . ?
C30 C31 H31 120.1 . . ?
C30 C31 C32 119.9(8) . . ?
C32 C31 H31 120.1 . . ?
C298 C303 H303 119.2 . . ?
C302 C303 C298 121.7(8) . . ?
C302 C303 H303 119.2 . . ?
C259 C260 H260 118.9 . . ?
C259 C260 C261 122.2(8) . . ?
C261 C260 H260 118.9 . . ?
C21 C24 C27 109.5(6) . . ?
C26 C24 C21 111.8(7) . . ?
C26 C24 C27 107.8(7) . . ?
C26 C24 C25 109.7(7) . . ?
C25 C24 C21 108.7(6) . . ?
C25 C24 C27 109.3(8) . . ?
N5 C191 C192 115.5(7) . . ?
N5 C191 C196 130.0(7) . . ?
C196 C191 C192 114.4(7) . . ?
C265 C270 H270 118.7 . . ?
C269 C270 C265 122.7(9) . . ?
C269 C270 H270 118.7 . . ?
C326 C327 H327 120.6 . . ?
C326 C327 C328 118.7(8) . . ?
C328 C327 H327 120.6 . . ?
C349 C350 H350 119.0 . . ?
C349 C350 C351 122.0(8) . . ?
C351 C350 H350 119.0 . . ?
C232 C231 H231 120.3 . . ?
C230 C231 C232 119.4(8) . . ?
C230 C231 H231 120.3 . . ?
C341 C340 H340 119.8 . . ?
C341 C340 C339 120.3(9) . . ?
C339 C340 H340 119.8 . . ?
P15 C258 H25D 109.4 . . ?
P15 C258 H25E 109.4 . . ?
P14 C258 P15 111.1(4) . . ?
P14 C258 H25D 109.4 . . ?
P14 C258 H25E 109.4 . . ?
H25D C258 H25E 108.0 . . ?
C79 C84 H84 119.2 . . ?
C83 C84 C79 121.6(9) . . ?
C83 C84 H84 119.2 . . ?
C193 C194 H194 120.2 . . ?
C195 C194 C193 119.5(8) . . ?
C195 C194 H194 120.2 . . ?
C55 C56 H56 119.7 . . ?
C57 C56 C55 120.7(9) . . ?
C57 C56 H56 119.7 . . ?
C208 C209 H209 119.4 . . ?
C210 C209 C208 121.2(8) . . ?
C210 C209 H209 119.4 . . ?
C342 C347 H347 119.6 . . ?
C342 C347 C346 120.8(8) . . ?
C346 C347 H347 119.6 . . ?
C72 C73 H73 119.8 . . ?
C74 C73 C72 120.3(8) . . ?
C74 C73 H73 119.8 . . ?
P20 C348 P19 118.2(5) . . ?
P20 C348 H34D 107.8 . . ?
P20 C348 H34E 107.8 . . ?
P19 C348 H34D 107.8 . . ?
P19 C348 H34E 107.8 . . ?
H34D C348 H34E 107.1 . . ?
C216 C215 P11 122.5(6) . . ?
C216 C215 C220 118.5(8) . . ?
C220 C215 P11 118.5(6) . . ?
C315 C314 H314 119.8 . . ?
C315 C314 C313 120.4(8) . . ?
C313 C314 H314 119.8 . . ?
C51 C50 H50 118.9 . . ?
C49 C50 H50 118.9 . . ?
C49 C50 C51 122.3(9) . . ?
C325 C326 H326 119.6 . . ?
C327 C326 C325 120.9(8) . . ?
C327 C326 H326 119.6 . . ?
C172 C173 H173 121.1 . . ?
C172 C173 C174 117.9(10) . . ?
C174 C173 H173 121.1 . . ?
C50 C51 H51 121.1 . . ?
C52 C51 C50 117.7(9) . . ?
C52 C51 H51 121.1 . . ?
C219 C220 C215 120.5(8) . . ?
C219 C220 H220 119.8 . . ?
C215 C220 H220 119.8 . . ?
C196 C195 H195 119.3 . . ?
C194 C195 C196 121.4(8) . . ?
C194 C195 H195 119.3 . . ?
C240 C245 H245 118.8 . . ?
C244 C245 C240 122.5(8) . . ?
C244 C245 H245 118.8 . . ?
C19 C20 C21 123.4(8) . . ?
C19 C20 H20 118.3 . . ?
C21 C20 H20 118.3 . . ?
C165 C164 H164 119.0 . . ?
C165 C164 C163 122.1(9) . . ?
C163 C164 H164 119.0 . . ?
C85 C90 H90 119.6 . . ?
C89 C90 C85 120.7(8) . . ?
C89 C90 H90 119.6 . . ?
C52 C53 H53 118.9 . . ?
C48 C53 H53 118.9 . . ?
C48 C53 C52 122.1(8) . . ?
C222 C223 H223 119.5 . . ?
C222 C223 C224 121.0(9) . . ?
C224 C223 H223 119.5 . . ?
C205 C204 C201 109.9(7) . . ?
C206 C204 C201 112.5(8) . . ?
C206 C204 C205 107.8(7) . . ?
C206 C204 C207 108.7(9) . . ?
C207 C204 C201 109.4(7) . . ?
C207 C204 C205 108.4(9) . . ?
C137 C142 H142 120.1 . . ?
C137 C142 C141 119.8(9) . . ?
C141 C142 H142 120.1 . . ?
C239 C238 H238 120.2 . . ?
C237 C238 C239 119.6(8) . . ?
C237 C238 H238 120.2 . . ?
C335 C330 P18 115.4(6) . . ?
C331 C330 P18 127.3(7) . . ?
C331 C330 C335 117.2(8) . . ?
C276 C275 C274 121.6(7) . . ?
C276 C275 H275 119.2 . . ?
C274 C275 H275 119.2 . . ?
O2 C34 H34A 109.5 . . ?
O2 C34 H34B 109.5 . . ?
O2 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C125 C126 H126 119.5 . . ?
C125 C126 C127 121.0(8) . . ?
C127 C126 H126 119.5 . . ?
C238 C237 H237 120.0 . . ?
C236 C237 C238 120.0(8) . . ?
C236 C237 H237 120.0 . . ?
C149 C148 H148 120.8 . . ?
C147 C148 C149 118.5(7) . . ?
C147 C148 H148 120.8 . . ?
C150 C151 H151 117.9 . . ?
C150 C151 C152 124.2(8) . . ?
C152 C151 H151 117.9 . . ?
C51 C52 C53 119.9(9) . . ?
C51 C52 H52 120.0 . . ?
C53 C52 H52 120.0 . . ?
C99 C97 C94 111.5(7) . . ?
C99 C97 C100 107.2(8) . . ?
C99 C97 C98 112.4(9) . . ?
C100 C97 C94 107.6(7) . . ?
C98 C97 C94 110.8(8) . . ?
C98 C97 C100 107.2(8) . . ?
C175 C176 C177 119.0(8) . . ?
C175 C176 H176 120.5 . . ?
C177 C176 H176 120.5 . . ?
C138 C139 H139 119.9 . . ?
C140 C139 C138 120.2(9) . . ?
C140 C139 H139 119.9 . . ?
C63 C62 H62 119.3 . . ?
C63 C62 C61 121.4(8) . . ?
C61 C62 H62 119.3 . . ?
O1 C17 H17A 109.5 . . ?
O1 C17 H17B 109.5 . . ?
O1 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C126 C127 H127 120.4 . . ?
C126 C127 C128 119.2(8) . . ?
C128 C127 H127 120.4 . . ?
C332 C333 H333 120.4 . . ?
C334 C333 H333 120.4 . . ?
C334 C333 C332 119.1(9) . . ?
C246 C247 H247 118.7 . . ?
C248 C247 C246 122.5(8) . . ?
C248 C247 H247 118.7 . . ?
C235 C236 H236 119.9 . . ?
C237 C236 C235 120.2(9) . . ?
C237 C236 H236 119.9 . . ?
C87 C88 H88 120.2 . . ?
C87 C88 C89 119.7(8) . . ?
C89 C88 H88 120.2 . . ?
C33 C32 C31 119.5(8) . . ?
C33 C32 H32 120.3 . . ?
C31 C32 H32 120.3 . . ?
C111 C114 C116 109.4(7) . . ?
C117 C114 C111 112.4(9) . . ?
C117 C114 C116 107.7(8) . . ?
C117 C114 C115 108.8(8) . . ?
C115 C114 C111 109.7(8) . . ?
C115 C114 C116 108.9(10) . . ?
C179 C180 C175 120.4(9) . . ?
C179 C180 H180 119.8 . . ?
C175 C180 H180 119.8 . . ?
C122 C121 H121 119.6 . . ?
C120 C121 C122 120.7(8) . . ?
C120 C121 H121 119.6 . . ?
O8 C304 H30A 109.5 . . ?
O8 C304 H30B 109.5 . . ?
O8 C304 H30C 109.5 . . ?
H30A C304 H30B 109.5 . . ?
H30A C304 H30C 109.5 . . ?
H30B C304 H30C 109.5 . . ?
C240 C241 H241 119.1 . . ?
C242 C241 C240 121.7(9) . . ?
C242 C241 H241 119.1 . . ?
C53 C48 P3 115.7(6) . . ?
C53 C48 C49 118.2(8) . . ?
C49 C48 P3 126.0(7) . . ?
C50 C49 C48 119.8(9) . . ?
C50 C49 H49 120.1 . . ?
C48 C49 H49 120.1 . . ?
C79 C80 H80 120.0 . . ?
C79 C80 C81 120.0(9) . . ?
C81 C80 H80 120.0 . . ?
C90 C89 C88 119.9(8) . . ?
C90 C89 H89 120.1 . . ?
C88 C89 H89 120.1 . . ?
C259 C264 H264 118.7 . . ?
C263 C264 C259 122.5(8) . . ?
C263 C264 H264 118.7 . . ?
C355 C360 H360 119.3 . . ?
C359 C360 C355 121.3(9) . . ?
C359 C360 H360 119.3 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C324 C329 H329 119.1 . . ?
C328 C329 C324 121.8(8) . . ?
C328 C329 H329 119.1 . . ?
C82 C81 C80 120.3(10) . . ?
C82 C81 H81 119.9 . . ?
C80 C81 H81 119.9 . . ?
C97 C99 H99A 109.5 . . ?
C97 C99 H99B 109.5 . . ?
C97 C99 H99C 109.5 . . ?
H99A C99 H99B 109.5 . . ?
H99A C99 H99C 109.5 . . ?
H99B C99 H99C 109.5 . . ?
C302 C301 H301 120.1 . . ?
C300 C301 C302 119.8(8) . . ?
C300 C301 H301 120.1 . . ?
C113 C112 H112 118.2 . . ?
C113 C112 C111 123.7(7) . . ?
C111 C112 H112 118.2 . . ?
C283 C284 H284 120.5 . . ?
C285 C284 C283 119.1(8) . . ?
C285 C284 H284 120.5 . . ?
C36 C37 H37 120.1 . . ?
C36 C37 C38 119.8(9) . . ?
C38 C37 H37 120.1 . . ?
C249 C250 H250 120.0 . . ?
C249 C250 C251 120.0(9) . . ?
C251 C250 H250 120.0 . . ?
C355 C356 H356 119.0 . . ?
C357 C356 C355 121.9(8) . . ?
C357 C356 H356 119.0 . . ?
C109 C110 H110 117.1 . . ?
C111 C110 C109 125.8(8) . . ?
C111 C110 H110 117.1 . . ?
C158 C157 H157 119.7 . . ?
C158 C157 C156 120.5(9) . . ?
C156 C157 H157 119.7 . . ?
C24 C27 H27A 109.5 . . ?
C24 C27 H27B 109.5 . . ?
C24 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C322 C321 H321 120.5 . . ?
C322 C321 C320 119.1(10) . . ?
C320 C321 H321 120.5 . . ?
C272 C273 H273 118.1 . . ?
C274 C273 C272 123.7(7) . . ?
C274 C273 H273 118.1 . . ?
P9 C168 P10 119.6(5) . . ?
P9 C168 H16A 107.4 . . ?
P9 C168 H16B 107.4 . . ?
P10 C168 H16A 107.4 . . ?
P10 C168 H16B 107.4 . . ?
H16A C168 H16B 107.0 . . ?
C221 C226 H226 119.9 . . ?
C221 C226 C225 120.1(9) . . ?
C225 C226 H226 119.9 . . ?
C247 C248 H248 120.1 . . ?
C247 C248 C249 119.8(9) . . ?
C249 C248 H248 120.1 . . ?
C209 C210 H210 120.0 . . ?
C211 C210 C209 120.0(8) . . ?
C211 C210 H210 120.0 . . ?
C102 C103 C104 122.4(8) . . ?
C102 C103 H103 118.8 . . ?
C104 C103 H103 118.8 . . ?
C204 C205 H20A 109.5 . . ?
C204 C205 H20B 109.5 . . ?
C204 C205 H20C 109.5 . . ?
H20A C205 H20B 109.5 . . ?
H20A C205 H20C 109.5 . . ?
H20B C205 H20C 109.5 . . ?
C343 C344 H344 120.0 . . ?
C345 C344 C343 120.1(9) . . ?
C345 C344 H344 120.0 . . ?
C132 C133 H133 119.8 . . ?
C132 C133 C134 120.3(9) . . ?
C134 C133 H133 119.8 . . ?
C82 C83 C84 118.9(9) . . ?
C82 C83 H83 120.6 . . ?
C84 C83 H83 120.6 . . ?
C347 C346 H346 119.8 . . ?
C345 C346 C347 120.4(9) . . ?
C345 C346 H346 119.8 . . ?
C212 C211 H211 119.4 . . ?
C210 C211 C212 121.1(9) . . ?
C210 C211 H211 119.4 . . ?
C156 C161 H161 119.4 . . ?
C156 C161 C160 121.1(9) . . ?
C160 C161 H161 119.4 . . ?
C305 C306 H306 120.0 . . ?
C305 C306 C307 120.0(8) . . ?
C307 C306 H306 120.0 . . ?
C39 C38 C37 119.7(8) . . ?
C39 C38 H38 120.1 . . ?
C37 C38 H38 120.1 . . ?
C242 C243 H243 120.6 . . ?
C244 C243 H243 120.6 . . ?
C244 C243 C242 118.9(8) . . ?
C317 C318 H318 119.4 . . ?
C317 C318 C319 121.1(9) . . ?
C319 C318 H318 119.4 . . ?
C58 C57 H57 119.8 . . ?
C56 C57 C58 120.4(8) . . ?
C56 C57 H57 119.8 . . ?
C62 C63 H63 120.3 . . ?
C62 C63 C64 119.5(8) . . ?
C64 C63 H63 120.3 . . ?
C341 C336 P19 118.1(6) . . ?
C337 C336 P19 124.1(6) . . ?
C337 C336 C341 117.7(7) . . ?
C223 C222 H222 119.7 . . ?
C223 C222 C221 120.6(8) . . ?
C221 C222 H222 119.7 . . ?
C119 C120 H120 120.1 . . ?
C121 C120 C119 119.8(8) . . ?
C121 C120 H120 120.1 . . ?
C157 C156 P9 123.8(7) . . ?
C161 C156 P9 117.5(6) . . ?
C161 C156 C157 118.6(7) . . ?
C70 C69 H69 119.8 . . ?
C70 C69 C68 120.4(7) . . ?
C68 C69 H69 119.8 . . ?
C310 C309 H309 120.1 . . ?
C308 C309 C310 119.8(9) . . ?
C308 C309 H309 120.1 . . ?
C254 C255 H255 119.3 . . ?
C254 C255 C256 121.5(8) . . ?
C256 C255 H255 119.3 . . ?
C253 C254 H254 119.9 . . ?
C255 C254 C253 120.1(9) . . ?
C255 C254 H254 119.9 . . ?
C228 C229 H229 120.1 . . ?
C230 C229 C228 119.9(8) . . ?
C230 C229 H229 120.1 . . ?
C162 C163 H163 120.7 . . ?
C164 C163 C162 118.6(9) . . ?
C164 C163 H163 120.7 . . ?
C321 C320 H320 119.7 . . ?
C319 C320 C321 120.6(9) . . ?
C319 C320 H320 119.7 . . ?
C241 C242 C243 120.8(9) . . ?
C241 C242 H242 119.6 . . ?
C243 C242 H242 119.6 . . ?
C187 C190 H19A 109.5 . . ?
C187 C190 H19B 109.5 . . ?
C187 C190 H19C 109.5 . . ?
H19A C190 H19B 109.5 . . ?
H19A C190 H19C 109.5 . . ?
H19B C190 H19C 109.5 . . ?
C145 C146 H146 120.4 . . ?
C147 C146 H146 120.4 . . ?
C147 C146 C145 119.2(8) . . ?
C260 C261 H261 120.4 . . ?
C262 C261 C260 119.2(8) . . ?
C262 C261 H261 120.4 . . ?
O7 C287 H28A 109.5 . . ?
O7 C287 H28B 109.5 . . ?
O7 C287 H28C 109.5 . . ?
H28A C287 H28B 109.5 . . ?
H28A C287 H28C 109.5 . . ?
H28B C287 H28C 109.5 . . ?
C261 C262 H262 120.0 . . ?
C261 C262 C263 119.9(9) . . ?
C263 C262 H262 120.0 . . ?
C151 C152 H152 121.5 . . ?
C151 C152 C153 117.0(9) . . ?
C153 C152 H152 121.5 . . ?
C352 C351 C350 119.5(7) . . ?
C352 C351 H351 120.2 . . ?
C350 C351 H351 120.2 . . ?
C330 C335 H335 119.8 . . ?
C334 C335 C330 120.4(9) . . ?
C334 C335 H335 119.8 . . ?
O6 C214 H21A 109.5 . . ?
O6 C214 H21B 109.5 . . ?
O6 C214 H21C 109.5 . . ?
H21A C214 H21B 109.5 . . ?
H21A C214 H21C 109.5 . . ?
H21B C214 H21C 109.5 . . ?
C274 C277 C279 107.8(9) . . ?
C274 C277 C280 111.0(9) . . ?
C279 C277 C280 101.5(10) . . ?
C278 C277 C274 112.7(10) . . ?
C278 C277 C279 108.5(10) . . ?
C278 C277 C280 114.6(10) . . ?
O4 C124 H12A 109.5 . . ?
O4 C124 H12B 109.5 . . ?
O4 C124 H12C 109.5 . . ?
H12A C124 H12B 109.5 . . ?
H12A C124 H12C 109.5 . . ?
H12B C124 H12C 109.5 . . ?
C155 C154 H154 119.2 . . ?
C153 C154 C155 121.7(9) . . ?
C153 C154 H154 119.2 . . ?
O5 C197 H19D 109.5 . . ?
O5 C197 H19E 109.5 . . ?
O5 C197 H19F 109.5 . . ?
H19D C197 H19E 109.5 . . ?
H19D C197 H19F 109.5 . . ?
H19E C197 H19F 109.5 . . ?
C144 C145 C146 121.4(8) . . ?
C144 C145 H145 119.3 . . ?
C146 C145 H145 119.3 . . ?
C245 C244 H244 119.9 . . ?
C243 C244 C245 120.2(9) . . ?
C243 C244 H244 119.9 . . ?
C339 C338 H338 120.3 . . ?
C339 C338 C337 119.5(9) . . ?
C337 C338 H338 120.3 . . ?
C340 C339 C338 120.3(9) . . ?
C340 C339 H339 119.9 . . ?
C338 C339 H339 119.9 . . ?
C265 C266 H266 118.8 . . ?
C265 C266 C267 122.4(9) . . ?
C267 C266 H266 118.8 . . ?
C226 C221 P12 123.8(6) . . ?
C226 C221 C222 118.6(7) . . ?
C222 C221 P12 117.5(6) . . ?
P7 C143 P8 111.9(4) . . ?
P7 C143 H14A 109.2 . . ?
P7 C143 H14B 109.2 . . ?
P8 C143 H14A 109.2 . . ?
P8 C143 H14B 109.2 . . ?
H14A C143 H14B 107.9 . . ?
C112 C111 C114 126.5(7) . . ?
C110 C111 C114 120.0(8) . . ?
C110 C111 C112 113.5(7) . . ?
C158 C159 H159 120.4 . . ?
C160 C159 C158 119.2(8) . . ?
C160 C159 H159 120.4 . . ?
C60 C61 C62 118.5(8) . . ?
C60 C61 H61 120.8 . . ?
C62 C61 H61 120.8 . . ?
C250 C249 C248 119.4(9) . . ?
C250 C249 H249 120.3 . . ?
C248 C249 H249 120.3 . . ?
C336 C337 C338 120.3(9) . . ?
C336 C337 H337 119.9 . . ?
C338 C337 H337 119.9 . . ?
C269 C268 H268 119.5 . . ?
C267 C268 H268 119.5 . . ?
C267 C268 C269 121.0(9) . . ?
C318 C319 H319 120.1 . . ?
C320 C319 C318 119.7(9) . . ?
C320 C319 H319 120.1 . . ?
C174 C169 P10 125.0(7) . . ?
C170 C169 P10 114.9(7) . . ?
C170 C169 C174 120.1(10) . . ?
C130 C129 H129 119.1 . . ?
C128 C129 C130 121.8(9) . . ?
C128 C129 H129 119.1 . . ?
C63 C64 H64 119.9 . . ?
C65 C64 C63 120.2(8) . . ?
C65 C64 H64 119.9 . . ?
C270 C269 C268 118.8(9) . . ?
C270 C269 H269 120.6 . . ?
C268 C269 H269 120.6 . . ?
C152 C153 H153 120.1 . . ?
C154 C153 C152 119.7(9) . . ?
C154 C153 H153 120.1 . . ?
C246 C251 H251 119.2 . . ?
C250 C251 C246 121.6(9) . . ?
C250 C251 H251 119.2 . . ?
C139 C140 H140 120.6 . . ?
C139 C140 C141 118.8(9) . . ?
C141 C140 H140 120.6 . . ?
C349 C354 H354 119.4 . . ?
C353 C354 C349 121.2(7) . . ?
C353 C354 H354 119.4 . . ?
C333 C332 H332 120.0 . . ?
C331 C332 C333 120.0(9) . . ?
C331 C332 H332 120.0 . . ?
C148 C147 H147 119.5 . . ?
C146 C147 C148 121.1(8) . . ?
C146 C147 H147 119.5 . . ?
C226 C225 H225 119.4 . . ?
C224 C225 C226 121.2(10) . . ?
C224 C225 H225 119.4 . . ?
C264 C263 C262 119.5(9) . . ?
C264 C263 H263 120.3 . . ?
C262 C263 H263 120.3 . . ?
C85 C86 C87 119.9(8) . . ?
C85 C86 H86 120.0 . . ?
C87 C86 H86 120.0 . . ?
C360 C359 H359 119.3 . . ?
C358 C359 C360 121.4(10) . . ?
C358 C359 H359 119.3 . . ?
C257 C256 H256 120.9 . . ?
C255 C256 C257 118.2(8) . . ?
C255 C256 H256 120.9 . . ?
C132 C131 P7 117.8(6) . . ?
C136 C131 P7 124.0(7) . . ?
C136 C131 C132 118.0(7) . . ?
C231 C230 H230 119.9 . . ?
C229 C230 C231 120.3(8) . . ?
C229 C230 H230 119.9 . . ?
C266 C267 H267 120.8 . . ?
C268 C267 C266 118.4(9) . . ?
C268 C267 H267 120.8 . . ?
C135 C134 C133 118.7(8) . . ?
C135 C134 H134 120.7 . . ?
C133 C134 H134 120.7 . . ?
C291 C294 C296 108.7(10) . . ?
C295 C294 C291 110.8(10) . . ?
C295 C294 C296 98.8(12) . . ?
C297 C294 C291 113.8(11) . . ?
C297 C294 C295 112.9(12) . . ?
C297 C294 C296 110.7(12) . . ?
C277 C279 H27D 109.5 . . ?
C277 C279 H27E 109.5 . . ?
C277 C279 H27F 109.5 . . ?
H27D C279 H27E 109.5 . . ?
H27D C279 H27F 109.5 . . ?
H27E C279 H27F 109.5 . . ?
C187 C188 H18A 109.5 . . ?
C187 C188 H18B 109.5 . . ?
C187 C188 H18C 109.5 . . ?
H18A C188 H18B 109.5 . . ?
H18A C188 H18C 109.5 . . ?
H18B C188 H18C 109.5 . . ?
C359 C358 H358 119.5 . . ?
C359 C358 C357 121.1(10) . . ?
C357 C358 H358 119.5 . . ?
C67 C68 C69 118.3(8) . . ?
C67 C68 H68 120.8 . . ?
C69 C68 H68 120.8 . . ?
C352 C353 H353 120.1 . . ?
C354 C353 C352 119.8(9) . . ?
C354 C353 H353 120.1 . . ?
C161 C160 H160 120.2 . . ?
C159 C160 C161 119.5(9) . . ?
C159 C160 H160 120.2 . . ?
C223 C224 H224 120.8 . . ?
C225 C224 C223 118.4(9) . . ?
C225 C224 H224 120.8 . . ?
C330 C331 C332 121.8(10) . . ?
C330 C331 H331 119.1 . . ?
C332 C331 H331 119.1 . . ?
C204 C206 H20D 109.5 . . ?
C204 C206 H20E 109.5 . . ?
C204 C206 H20F 109.5 . . ?
H20D C206 H20E 109.5 . . ?
H20D C206 H20F 109.5 . . ?
H20E C206 H20F 109.5 . . ?
C306 C307 H307 120.4 . . ?
C308 C307 C306 119.1(9) . . ?
C308 C307 H307 120.4 . . ?
C327 C328 H328 119.8 . . ?
C329 C328 C327 120.4(9) . . ?
C329 C328 H328 119.8 . . ?
C60 C65 C64 120.7(9) . . ?
C60 C65 H65 119.7 . . ?
C64 C65 H65 119.7 . . ?
C365 C366 H366 119.7 . . ?
C365 C366 C361 120.6(11) . . ?
C361 C366 H366 119.7 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C333 C334 C335 121.4(10) . . ?
C333 C334 H334 119.3 . . ?
C335 C334 H334 119.3 . . ?
C97 C100 H10D 109.5 . . ?
C97 C100 H10E 109.5 . . ?
C97 C100 H10F 109.5 . . ?
H10D C100 H10E 109.5 . . ?
H10D C100 H10F 109.5 . . ?
H10E C100 H10F 109.5 . . ?
C311 C312 H312 119.8 . . ?
C313 C312 C311 120.4(9) . . ?
C313 C312 H312 119.8 . . ?
C127 C128 H128 120.0 . . ?
C129 C128 C127 120.1(9) . . ?
C129 C128 H128 120.0 . . ?
C114 C117 H11A 109.5 . . ?
C114 C117 H11B 109.5 . . ?
C114 C117 H11C 109.5 . . ?
H11A C117 H11B 109.5 . . ?
H11A C117 H11C 109.5 . . ?
H11B C117 H11C 109.5 . . ?
C344 C345 H345 120.2 . . ?
C346 C345 C344 119.6(9) . . ?
C346 C345 H345 120.2 . . ?
C173 C174 H174 120.0 . . ?
C169 C174 C173 120.1(9) . . ?
C169 C174 H174 120.0 . . ?
C169 C170 H170 119.4 . . ?
C169 C170 C171 121.2(11) . . ?
C171 C170 H170 119.4 . . ?
C356 C357 H357 120.6 . . ?
C358 C357 C356 118.7(9) . . ?
C358 C357 H357 120.6 . . ?
C142 C141 C140 120.7(10) . . ?
C142 C141 H141 119.7 . . ?
C140 C141 H141 119.7 . . ?
C187 C189 H18D 109.5 . . ?
C187 C189 H18E 109.5 . . ?
C187 C189 H18F 109.5 . . ?
H18D C189 H18E 109.5 . . ?
H18D C189 H18F 109.5 . . ?
H18E C189 H18F 109.5 . . ?
C309 C308 C307 120.9(10) . . ?
C309 C308 H308 119.6 . . ?
C307 C308 H308 119.6 . . ?
C172 C171 H171 119.8 . . ?
C170 C171 C172 120.3(11) . . ?
C170 C171 H171 119.8 . . ?
C7 C10 H10G 109.5 . . ?
C7 C10 H10H 109.5 . . ?
C7 C10 H10I 109.5 . . ?
H10G C10 H10H 109.5 . . ?
H10G C10 H10I 109.5 . . ?
H10H C10 H10I 109.5 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C361 C362 H362 120.3 . . ?
C363 C362 H362 120.3 . . ?
C363 C362 C361 119.4(12) . . ?
C314 C313 H313 120.4 . . ?
C312 C313 C314 119.1(8) . . ?
C312 C313 H313 120.4 . . ?
C114 C116 H11D 109.5 . . ?
C114 C116 H11E 109.5 . . ?
C114 C116 H11F 109.5 . . ?
H11D C116 H11E 109.5 . . ?
H11D C116 H11F 109.5 . . ?
H11E C116 H11F 109.5 . . ?
C378 C377 H377 119.1 . . ?
C378 C377 C376 121.8(16) . . ?
C376 C377 H377 119.1 . . ?
C366 C365 H365 120.3 . . ?
C366 C365 C364 119.5(12) . . ?
C364 C365 H365 120.3 . . ?
C114 C115 H11G 109.5 . . ?
C114 C115 H11H 109.5 . . ?
C114 C115 H11I 109.5 . . ?
H11G C115 H11H 109.5 . . ?
H11G C115 H11I 109.5 . . ?
H11H C115 H11I 109.5 . . ?
C377 C378 H378 120.7 . . ?
C377 C378 C373 118.6(16) . . ?
C373 C378 H378 120.7 . . ?
C294 C295 H29A 109.5 . . ?
C294 C295 H29B 109.5 . . ?
C294 C295 H29C 109.5 . . ?
H29A C295 H29B 109.5 . . ?
H29A C295 H29C 109.5 . . ?
H29B C295 H29C 109.5 . . ?
C372 C367 H367 118.7 . . ?
C372 C367 C368 122.5(13) . . ?
C368 C367 H367 118.7 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C366 C361 C362 120.6(12) . . ?
C366 C361 H361 119.7 . . ?
C362 C361 H361 119.7 . . ?
C367 C372 H372 121.3 . . ?
C367 C372 C371 117.5(13) . . ?
C371 C372 H372 121.3 . . ?
C362 C363 H363 119.9 . . ?
C362 C363 C364 120.2(10) . . ?
C364 C363 H363 119.9 . . ?
C367 C368 H368 120.4 . . ?
C369 C368 C367 119.3(15) . . ?
C369 C368 H368 120.4 . . ?
C204 C207 H20G 109.5 . . ?
C204 C207 H20H 109.5 . . ?
C204 C207 H20I 109.5 . . ?
H20G C207 H20H 109.5 . . ?
H20G C207 H20I 109.5 . . ?
H20H C207 H20I 109.5 . . ?
C377 C376 H376 120.0 . . ?
C377 C376 C375 120.1(16) . . ?
C375 C376 H376 120.0 . . ?
C384 C383 H383 120.0 . . ?
C384 C383 C382 120.0 . . ?
C382 C383 H383 120.0 . . ?
C383 C384 H384 120.0 . . ?
C379 C384 C383 120.0 . . ?
C379 C384 H384 120.0 . . ?
C384 C379 H379 120.0 . . ?
C384 C379 C380 120.0 . . ?
C380 C379 H379 120.0 . . ?
C379 C380 H380 120.0 . . ?
C379 C380 C381 120.0 . . ?
C381 C380 H380 120.0 . . ?
C380 C381 H381 120.0 . . ?
C382 C381 C380 120.0 . . ?
C382 C381 H381 120.0 . . ?
C383 C382 H382 120.0 . . ?
C381 C382 C383 120.0 . . ?
C381 C382 H382 120.0 . . ?
C294 C297 H29D 109.5 . . ?
C294 C297 H29E 109.5 . . ?
C294 C297 H29F 109.5 . . ?
H29D C297 H29E 109.5 . . ?
H29D C297 H29F 109.5 . . ?
H29E C297 H29F 109.5 . . ?
C373 C374 H374 120.1 . . ?
C375 C374 H374 120.1 . . ?
C375 C374 C373 119.9(16) . . ?
C365 C364 H364 120.2 . . ?
C363 C364 C365 119.6(13) . . ?
C363 C364 H364 120.2 . . ?
C378 C373 C374 120.7(15) . . ?
C378 C373 H373 119.7 . . ?
C374 C373 H373 119.7 . . ?
C277 C278 H27G 109.5 . . ?
C277 C278 H27H 109.5 . . ?
C277 C278 H27I 109.5 . . ?
H27G C278 H27H 109.5 . . ?
H27G C278 H27I 109.5 . . ?
H27H C278 H27I 109.5 . . ?
C372 C371 H371 119.1 . . ?
C370 C371 C372 121.7(14) . . ?
C370 C371 H371 119.1 . . ?
C97 C98 H98A 109.5 . . ?
C97 C98 H98B 109.5 . . ?
C97 C98 H98C 109.5 . . ?
H98A C98 H98B 109.5 . . ?
H98A C98 H98C 109.5 . . ?
H98B C98 H98C 109.5 . . ?
C376 C375 H375 120.6 . . ?
C374 C375 C376 118.9(16) . . ?
C374 C375 H375 120.6 . . ?
C311 C316 C315 122.7(9) . . ?
C311 C316 H316 118.7 . . ?
C315 C316 H316 118.7 . . ?
C277 C280 H28D 109.5 . . ?
C277 C280 H28E 109.5 . . ?
C277 C280 H28F 109.5 . . ?
H28D C280 H28E 109.5 . . ?
H28D C280 H28F 109.5 . . ?
H28E C280 H28F 109.5 . . ?
C368 C369 H369 119.6 . . ?
C368 C369 C370 120.9(13) . . ?
C370 C369 H369 119.6 . . ?
C294 C296 H29G 109.5 . . ?
C294 C296 H29H 109.5 . . ?
C294 C296 H29I 109.5 . . ?
H29G C296 H29H 109.5 . . ?
H29G C296 H29I 109.5 . . ?
H29H C296 H29I 109.5 . . ?
C371 C370 C369 117.5(12) . . ?
C371 C370 H370 121.3 . . ?
C369 C370 H370 121.3 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ni2 P9 C162 C167 73.4(6) . . . . ?
Ni2 P9 C162 C163 -102.7(6) . . . . ?
Ni2 P9 C168 P10 -163.8(4) . . . . ?
Ni2 P9 C156 C157 -156.6(6) . . . . ?
Ni2 P9 C156 C161 28.5(8) . . . . ?
Ni2 P6 C96 C91 53.4(6) . . . . ?
Ni2 P6 C96 C95 -128.8(5) . . . . ?
Ni2 P6 C109 C108 -20.8(7) . . . . ?
Ni2 P6 C109 C110 162.9(5) . . . . ?
Ni2 P6 C125 C130 73.4(6) . . . . ?
Ni2 P6 C125 C126 -100.7(6) . . . . ?
Ni2 P7 C137 C138 78.6(6) . . . . ?
Ni2 P7 C137 C142 -93.1(6) . . . . ?
Ni2 P7 C143 P8 -65.9(5) . . . . ?
Ni2 P7 C131 C132 23.7(7) . . . . ?
Ni2 P7 C131 C136 -160.6(6) . . . . ?
Ni2 Al2 N4 C108 67.1(6) . . . . ?
Ni2 Al2 N4 C118 -124.1(5) . . . . ?
Ni1 P1 C19 C18 21.4(7) . . . . ?
Ni1 P1 C19 C20 -163.4(4) . . . . ?
Ni1 P1 C35 C40 -74.5(6) . . . . ?
Ni1 P1 C35 C36 102.2(6) . . . . ?
Ni1 P1 C1 C6 128.0(5) . . . . ?
Ni1 P1 C1 C2 -51.0(6) . . . . ?
Ni1 P2 C41 C46 92.8(6) . . . . ?
Ni1 P2 C41 C42 -78.0(6) . . . . ?
Ni1 P2 C47 P3 66.1(4) . . . . ?
Ni1 P2 C54 C55 162.2(6) . . . . ?
Ni1 P2 C54 C59 -24.9(7) . . . . ?
Ni1 P4 C78 P5 165.6(3) . . . . ?
Ni1 P4 C72 C77 102.8(6) . . . . ?
Ni1 P4 C72 C73 -73.1(6) . . . . ?
Ni1 P4 C66 C67 -31.1(7) . . . . ?
Ni1 P4 C66 C71 153.7(6) . . . . ?
Ni1 Al1 N2 C11 -151.8(4) . . . . ?
Ni1 Al1 N2 C2 27.6(6) . . . . ?
Ni1 Al1 N1 C28 124.7(5) . . . . ?
Ni1 Al1 N1 C18 -66.8(5) . . . . ?
Ni3 P12 C227 C232 74.3(6) . . . . ?
Ni3 P12 C227 C228 -103.2(6) . . . . ?
Ni3 P12 C233 P13 -166.2(4) . . . . ?
Ni3 P12 C221 C226 -154.5(6) . . . . ?
Ni3 P12 C221 C222 29.8(8) . . . . ?
Ni3 P11 C182 C181 54.2(6) . . . . ?
Ni3 P11 C182 C183 -127.8(5) . . . . ?
Ni3 P11 C199 C198 -20.9(7) . . . . ?
Ni3 P11 C199 C200 162.0(4) . . . . ?
Ni3 P11 C215 C216 -101.4(5) . . . . ?
Ni3 P11 C215 C220 70.7(6) . . . . ?
Ni3 P14 C252 C253 84.0(6) . . . . ?
Ni3 P14 C252 C257 -87.6(6) . . . . ?
Ni3 P14 C246 C247 20.8(8) . . . . ?
Ni3 P14 C246 C251 -161.2(7) . . . . ?
Ni3 P14 C258 P15 -66.0(4) . . . . ?
Ni3 Al3 N5 C181 -29.7(7) . . . . ?
Ni3 Al3 N5 C191 153.2(4) . . . . ?
Ni3 Al3 N6 C198 67.1(5) . . . . ?
Ni3 Al3 N6 C208 -124.3(5) . . . . ?
Ni4 P16 C289 C290 -163.8(4) . . . . ?
Ni4 P16 C289 C288 17.9(8) . . . . ?
Ni4 P16 C305 C310 99.8(6) . . . . ?
Ni4 P16 C305 C306 -74.6(7) . . . . ?
Ni4 P16 C272 C271 -52.3(7) . . . . ?
Ni4 P16 C272 C273 125.7(6) . . . . ?
Ni4 P17 C323 P18 66.9(5) . . . . ?
Ni4 P17 C311 C312 160.9(7) . . . . ?
Ni4 P17 C311 C316 -27.6(9) . . . . ?
Ni4 P17 C317 C322 -83.1(6) . . . . ?
Ni4 P17 C317 C318 86.6(6) . . . . ?
Ni4 P19 C342 C343 104.8(6) . . . . ?
Ni4 P19 C342 C347 -71.3(6) . . . . ?
Ni4 P19 C348 P20 166.7(4) . . . . ?
Ni4 P19 C336 C341 -30.1(7) . . . . ?
Ni4 P19 C336 C337 154.4(6) . . . . ?
Ni4 Al4 N7 C281 -154.4(4) . . . . ?
Ni4 Al4 N7 C271 27.2(6) . . . . ?
Ni4 Al4 N8 C288 -67.2(6) . . . . ?
Ni4 Al4 N8 C298 124.3(5) . . . . ?
P1 Al1 N2 C11 165.4(5) . . . . ?
P1 Al1 N2 C2 -15.2(5) . . . . ?
P1 Al1 N1 C28 169.5(5) . . . . ?
P1 Al1 N1 C18 -22.0(5) . . . . ?
P1 C19 C20 C21 178.7(6) . . . . ?
P1 C35 C36 C37 -178.9(6) . . . . ?
P9 C162 C167 C166 -175.8(6) . . . . ?
P9 C162 C163 C164 175.7(6) . . . . ?
P2 C41 C46 C45 -169.4(6) . . . . ?
P2 C41 C42 C43 170.8(6) . . . . ?
P6 Al2 N4 C108 21.8(5) . . . . ?
P6 Al2 N4 C118 -169.4(6) . . . . ?
P6 C109 C110 C111 -178.1(6) . . . . ?
P6 C125 C126 C127 178.3(7) . . . . ?
P7 C137 C138 C139 -174.8(6) . . . . ?
P7 C137 C142 C141 174.8(7) . . . . ?
P12 C227 C232 C231 179.5(6) . . . . ?
P12 C227 C228 C229 179.2(6) . . . . ?
P16 Al4 N7 C281 162.9(5) . . . . ?
P16 Al4 N7 C271 -15.6(6) . . . . ?
P16 Al4 N8 C288 -22.4(5) . . . . ?
P16 Al4 N8 C298 169.1(5) . . . . ?
P16 C305 C310 C309 -175.4(7) . . . . ?
P16 C305 C306 C307 174.9(7) . . . . ?
P16 C272 C271 N7 -10.1(9) . . . . ?
P16 C272 C271 C276 169.7(6) . . . . ?
P16 C272 C273 C274 -176.1(6) . . . . ?
P4 C72 C73 C74 176.4(6) . . . . ?
P5 C79 C84 C83 178.9(8) . . . . ?
P5 C79 C80 C81 179.1(7) . . . . ?
P5 C85 C90 C89 176.8(7) . . . . ?
P5 C85 C86 C87 -175.8(7) . . . . ?
P15 C259 C260 C261 178.9(8) . . . . ?
P15 C259 C264 C263 -179.2(10) . . . . ?
P15 C265 C270 C269 -176.1(7) . . . . ?
P15 C265 C266 C267 175.6(7) . . . . ?
P11 Al3 N5 C181 13.3(6) . . . . ?
P11 Al3 N5 C191 -163.8(5) . . . . ?
P11 Al3 N6 C198 22.0(5) . . . . ?
P11 Al3 N6 C208 -169.4(5) . . . . ?
P11 C182 C183 C184 175.7(6) . . . . ?
P11 C215 C220 C219 -175.7(6) . . . . ?
P17 C311 C312 C313 173.8(7) . . . . ?
P17 C311 C316 C315 -177.6(8) . . . . ?
P17 C317 C318 C319 -168.5(6) . . . . ?
P14 C252 C253 C254 -173.8(6) . . . . ?
P14 C252 C257 C256 174.1(6) . . . . ?
P14 C246 C247 C248 176.1(7) . . . . ?
P14 C246 C251 C250 -175.6(7) . . . . ?
P13 C234 C239 C238 175.2(7) . . . . ?
P13 C234 C235 C236 -177.3(7) . . . . ?
P13 C240 C245 C244 -177.9(7) . . . . ?
P13 C240 C241 C242 -179.0(7) . . . . ?
P20 C355 C360 C359 178.5(8) . . . . ?
P20 C355 C356 C357 178.1(7) . . . . ?
P20 C349 C350 C351 -175.1(7) . . . . ?
P20 C349 C354 C353 176.7(8) . . . . ?
Al1 P1 C19 C18 -15.7(6) . . . . ?
Al1 P1 C19 C20 159.4(6) . . . . ?
Al1 P1 C35 C40 -102.5(8) . . . . ?
Al1 P1 C35 C36 74.2(10) . . . . ?
Al1 P1 C1 C6 179.8(6) . . . . ?
Al1 P1 C1 C2 0.7(5) . . . . ?
Al1 O1 C12 C11 -17.8(8) . . . . ?
Al1 O1 C12 C13 161.5(6) . . . . ?
Al1 N2 C11 C12 16.6(8) . . . . ?
Al1 N2 C11 C16 -157.2(7) . . . . ?
Al1 N2 C2 C3 -159.1(5) . . . . ?
Al1 N2 C2 C1 21.2(9) . . . . ?
Al1 N1 C28 C29 86.9(7) . . . . ?
Al1 N1 C28 C33 -88.7(8) . . . . ?
Al1 N1 C18 C19 17.9(9) . . . . ?
Al1 N1 C18 C23 -160.6(5) . . . . ?
P3 C60 C61 C62 -178.7(7) . . . . ?
P3 C60 C65 C64 179.4(8) . . . . ?
P3 C48 C49 C50 -175.1(7) . . . . ?
P18 C324 C325 C326 -179.1(7) . . . . ?
P18 C324 C329 C328 -178.8(10) . . . . ?
P18 C330 C335 C334 175.0(7) . . . . ?
P18 C330 C331 C332 -175.2(7) . . . . ?
P19 C342 C343 C344 -178.2(6) . . . . ?
P19 C342 C347 C346 178.0(6) . . . . ?
P19 C336 C337 C338 178.1(7) . . . . ?
P8 C150 C155 C154 174.2(7) . . . . ?
P8 C150 C151 C152 -175.6(7) . . . . ?
P8 C144 C149 C148 178.4(7) . . . . ?
P8 C144 C145 C146 -180.0(8) . . . . ?
Al2 P6 C96 C91 1.0(5) . . . . ?
Al2 P6 C96 C95 178.8(6) . . . . ?
Al2 P6 C109 C108 16.7(6) . . . . ?
Al2 P6 C109 C110 -159.6(6) . . . . ?
Al2 P6 C125 C130 105.8(8) . . . . ?
Al2 P6 C125 C126 -68.3(11) . . . . ?
Al2 O3 C106 C105 -162.2(7) . . . . ?
Al2 O3 C106 C101 17.9(7) . . . . ?
Al2 N3 C91 C96 -19.4(10) . . . . ?
Al2 N3 C91 C92 158.2(6) . . . . ?
Al2 N3 C101 C106 -16.1(8) . . . . ?
Al2 N3 C101 C102 157.2(7) . . . . ?
Al2 N4 C108 C109 -16.8(9) . . . . ?
Al2 N4 C108 C113 161.6(6) . . . . ?
Al2 N4 C118 C123 -90.1(8) . . . . ?
Al2 N4 C118 C119 87.9(8) . . . . ?
Al3 P11 C182 C181 2.1(6) . . . . ?
Al3 P11 C182 C183 -179.9(6) . . . . ?
Al3 P11 C199 C198 16.2(6) . . . . ?
Al3 P11 C199 C200 -160.8(6) . . . . ?
Al3 P11 C215 C216 -71.8(10) . . . . ?
Al3 P11 C215 C220 100.4(9) . . . . ?
Al3 O5 C192 C193 -161.8(6) . . . . ?
Al3 O5 C192 C191 16.6(7) . . . . ?
Al3 N5 C181 C186 158.8(6) . . . . ?
Al3 N5 C181 C182 -16.1(10) . . . . ?
Al3 N5 C191 C192 -18.6(8) . . . . ?
Al3 N5 C191 C196 157.7(7) . . . . ?
Al3 N6 C198 C203 160.8(6) . . . . ?
Al3 N6 C198 C199 -17.5(9) . . . . ?
Al3 N6 C208 C213 -87.7(8) . . . . ?
Al3 N6 C208 C209 87.5(8) . . . . ?
Al4 P16 C289 C290 160.2(6) . . . . ?
Al4 P16 C289 C288 -18.1(6) . . . . ?
Al4 P16 C305 C310 65.0(11) . . . . ?
Al4 P16 C305 C306 -109.4(9) . . . . ?
Al4 P16 C272 C271 -0.1(6) . . . . ?
Al4 P16 C272 C273 177.9(6) . . . . ?
Al4 O7 C282 C281 -16.8(7) . . . . ?
Al4 O7 C282 C283 159.0(6) . . . . ?
Al4 N7 C281 C282 19.6(7) . . . . ?
Al4 N7 C281 C286 -158.4(6) . . . . ?
Al4 N7 C271 C276 -159.4(6) . . . . ?
Al4 N7 C271 C272 20.4(10) . . . . ?
Al4 N8 C288 C289 16.8(10) . . . . ?
Al4 N8 C288 C293 -161.2(6) . . . . ?
Al4 N8 C298 C299 91.4(8) . . . . ?
Al4 N8 C298 C303 -86.7(8) . . . . ?
P10 C175 C176 C177 -176.4(8) . . . . ?
P10 C175 C180 C179 174.4(8) . . . . ?
P10 C169 C174 C173 -176.7(7) . . . . ?
P10 C169 C170 C171 179.4(9) . . . . ?
O7 Al4 N7 C281 -22.7(5) . . . . ?
O7 Al4 N7 C271 158.9(6) . . . . ?
O7 Al4 N8 C288 144.2(5) . . . . ?
O7 Al4 N8 C298 -24.3(6) . . . . ?
O7 C282 C281 N7 -1.8(8) . . . . ?
O7 C282 C281 C286 176.5(6) . . . . ?
O7 C282 C283 C284 -178.5(7) . . . . ?
O5 Al3 N5 C181 -161.0(6) . . . . ?
O5 Al3 N5 C191 21.8(5) . . . . ?
O5 Al3 N6 C198 -145.0(5) . . . . ?
O5 Al3 N6 C208 23.6(6) . . . . ?
O5 C192 C193 C194 178.0(7) . . . . ?
O5 C192 C191 N5 1.0(9) . . . . ?
O5 C192 C191 C196 -175.8(6) . . . . ?
O3 Al2 N4 C108 -145.1(5) . . . . ?
O3 Al2 N4 C118 23.7(6) . . . . ?
O3 C106 C105 C104 177.7(7) . . . . ?
O3 C106 C101 N3 -1.2(9) . . . . ?
O3 C106 C101 C102 -175.5(6) . . . . ?
O8 C299 C300 C301 178.9(7) . . . . ?
O1 Al1 N2 C11 -20.7(5) . . . . ?
O1 Al1 N2 C2 158.7(6) . . . . ?
O1 Al1 N1 C28 -22.9(6) . . . . ?
O1 Al1 N1 C18 145.6(5) . . . . ?
O1 C12 C11 N2 0.8(9) . . . . ?
O1 C12 C11 C16 175.3(7) . . . . ?
O1 C12 C13 C14 -178.7(7) . . . . ?
O6 C213 C208 N6 -5.8(10) . . . . ?
O6 C213 C208 C209 179.0(7) . . . . ?
O2 C29 C30 C31 179.6(7) . . . . ?
O4 C123 C122 C121 179.3(7) . . . . ?
O4 C123 C118 N4 -3.0(10) . . . . ?
O4 C123 C118 C119 179.0(6) . . . . ?
N2 Al1 N1 C28 -110.9(6) . . . . ?
N2 Al1 N1 C18 57.6(6) . . . . ?
N2 C11 C16 C15 176.6(7) . . . . ?
N2 C2 C1 P1 -11.5(9) . . . . ?
N2 C2 C1 C6 169.4(6) . . . . ?
N3 Al2 N4 C108 -57.7(6) . . . . ?
N3 Al2 N4 C118 111.1(6) . . . . ?
N3 C91 C96 P6 9.0(9) . . . . ?
N3 C91 C96 C95 -168.8(7) . . . . ?
N3 C91 C92 C93 170.7(7) . . . . ?
N1 Al1 N2 C11 81.3(5) . . . . ?
N1 Al1 N2 C2 -99.3(6) . . . . ?
N1 C28 C29 O2 4.8(10) . . . . ?
N1 C28 C29 C30 -174.7(7) . . . . ?
N1 C28 C33 C32 174.8(7) . . . . ?
N1 C18 C19 P1 4.6(9) . . . . ?
N1 C18 C19 C20 -170.3(6) . . . . ?
N1 C18 C23 C22 172.3(7) . . . . ?
N5 Al3 N6 C198 -58.3(6) . . . . ?
N5 Al3 N6 C208 110.3(6) . . . . ?
N5 C181 C186 C185 175.9(7) . . . . ?
N5 C181 C182 P11 6.2(10) . . . . ?
N5 C181 C182 C183 -171.9(7) . . . . ?
N6 Al3 N5 C181 98.3(7) . . . . ?
N6 Al3 N5 C191 -78.9(5) . . . . ?
N6 C198 C203 C202 -172.6(7) . . . . ?
N6 C198 C199 P11 -5.1(10) . . . . ?
N6 C198 C199 C200 171.9(6) . . . . ?
N6 C208 C209 C210 -175.9(8) . . . . ?
N4 C108 C109 P6 -6.0(10) . . . . ?
N4 C108 C109 C110 170.2(6) . . . . ?
N4 C108 C113 C112 -172.7(7) . . . . ?
N7 Al4 N8 C288 57.1(6) . . . . ?
N7 Al4 N8 C298 -111.4(6) . . . . ?
N7 C281 C286 C285 -180.0(7) . . . . ?
C41 P2 C47 P3 -168.7(4) . . . . ?
C41 P2 C54 C55 32.6(8) . . . . ?
C41 P2 C54 C59 -154.5(6) . . . . ?
C41 C46 C45 C44 -1.4(12) . . . . ?
C41 C42 C43 C44 -0.8(13) . . . . ?
C132 C133 C134 C135 -1.5(16) . . . . ?
N8 Al4 N7 C281 78.5(5) . . . . ?
N8 Al4 N7 C271 -100.0(6) . . . . ?
N8 C288 C289 P16 7.3(11) . . . . ?
N8 C288 C289 C290 -170.9(7) . . . . ?
N8 C288 C293 C292 173.4(7) . . . . ?
N8 C298 C299 O8 2.9(10) . . . . ?
N8 C298 C299 C300 -175.6(6) . . . . ?
N8 C298 C303 C302 176.6(7) . . . . ?
C93 C94 C97 C99 -124.0(9) . . . . ?
C93 C94 C97 C100 118.7(9) . . . . ?
C93 C94 C97 C98 1.9(13) . . . . ?
C91 N3 C101 C106 164.8(7) . . . . ?
C91 N3 C101 C102 -21.8(12) . . . . ?
C123 C122 C121 C120 0.1(12) . . . . ?
C28 N1 C18 C19 -173.2(6) . . . . ?
C28 N1 C18 C23 8.3(10) . . . . ?
C28 C29 C30 C31 -0.9(11) . . . . ?
C28 C33 C32 C31 1.0(12) . . . . ?
C137 P7 C143 P8 166.3(4) . . . . ?
C137 P7 C131 C132 154.7(6) . . . . ?
C137 P7 C131 C136 -29.6(8) . . . . ?
C137 C138 C139 C140 -0.5(13) . . . . ?
C137 C142 C141 C140 0.4(14) . . . . ?
C95 C94 C97 C99 56.1(10) . . . . ?
C95 C94 C97 C100 -61.2(10) . . . . ?
C95 C94 C97 C98 -178.0(9) . . . . ?
C181 N5 C191 C192 164.1(7) . . . . ?
C181 N5 C191 C196 -19.7(12) . . . . ?
C181 C186 C185 C184 -2.0(12) . . . . ?
C181 C182 C183 C184 -6.4(11) . . . . ?
C324 P18 C323 P17 129.7(4) . . . . ?
C324 P18 C330 C335 -96.0(6) . . . . ?
C324 P18 C330 C331 82.2(8) . . . . ?
C324 C325 C326 C327 -1.8(15) . . . . ?
C324 C329 C328 C327 -2.3(19) . . . . ?
C186 C181 C182 P11 -169.1(6) . . . . ?
C186 C181 C182 C183 12.8(10) . . . . ?
C186 C185 C184 C183 8.8(11) . . . . ?
C186 C185 C184 C187 -170.8(8) . . . . ?
C6 C5 C4 C3 -5.8(11) . . . . ?
C6 C5 C7 C10 72.1(9) . . . . ?
C6 C5 C7 C8 -47.1(10) . . . . ?
C6 C5 C7 C9 -169.0(9) . . . . ?
C5 C6 C1 P1 -175.3(5) . . . . ?
C5 C6 C1 C2 3.7(11) . . . . ?
C5 C4 C3 C2 -1.2(11) . . . . ?
C4 C5 C7 C10 -108.8(9) . . . . ?
C4 C5 C7 C8 132.0(9) . . . . ?
C4 C5 C7 C9 10.1(12) . . . . ?
C4 C3 C2 N2 -170.5(7) . . . . ?
C4 C3 C2 C1 9.1(10) . . . . ?
C290 C291 C292 C293 4.1(12) . . . . ?
C290 C291 C294 C295 -56.6(15) . . . . ?
C290 C291 C294 C297 174.9(11) . . . . ?
C290 C291 C294 C296 51.0(13) . . . . ?
C198 N6 C208 C213 80.9(9) . . . . ?
C198 N6 C208 C209 -104.0(8) . . . . ?
C198 C203 C202 C201 -0.7(12) . . . . ?
C29 C28 C33 C32 -1.0(11) . . . . ?
C29 C30 C31 C32 0.9(12) . . . . ?
C18 N1 C28 C29 -81.5(9) . . . . ?
C18 N1 C28 C33 102.8(8) . . . . ?
C18 C19 C20 C21 -6.1(11) . . . . ?
C18 C23 C22 C21 1.9(11) . . . . ?
C40 C35 C36 C37 -2.2(11) . . . . ?
C40 C39 C38 C37 -4.9(12) . . . . ?
C94 C93 C92 C91 1.4(11) . . . . ?
C94 C95 C96 P6 177.1(6) . . . . ?
C94 C95 C96 C91 -5.2(11) . . . . ?
C212 C213 C208 N6 175.5(7) . . . . ?
C212 C213 C208 C209 0.3(11) . . . . ?
C192 C193 C194 C195 -1.1(12) . . . . ?
C193 C192 C191 N5 179.4(7) . . . . ?
C193 C192 C191 C196 2.6(12) . . . . ?
C193 C194 C195 C196 -0.3(13) . . . . ?
C200 C201 C204 C205 57.4(11) . . . . ?
C200 C201 C204 C206 177.5(8) . . . . ?
C200 C201 C204 C207 -61.5(11) . . . . ?
C227 P12 C233 P13 63.0(5) . . . . ?
C227 P12 C221 C226 -20.0(8) . . . . ?
C227 P12 C221 C222 164.2(6) . . . . ?
C227 C232 C231 C230 2.5(12) . . . . ?
C227 C228 C229 C230 -0.3(12) . . . . ?
C108 N4 C118 C123 78.7(9) . . . . ?
C108 N4 C118 C119 -103.3(8) . . . . ?
C108 C109 C110 C111 5.5(11) . . . . ?
C108 C113 C112 C111 0.0(13) . . . . ?
C79 P5 C78 P4 -95.3(5) . . . . ?
C79 P5 C85 C90 -80.2(8) . . . . ?
C79 P5 C85 C86 96.0(7) . . . . ?
C79 C84 C83 C82 2.9(15) . . . . ?
C79 C80 C81 C82 0.9(15) . . . . ?
C288 N8 C298 C299 -76.8(9) . . . . ?
C288 N8 C298 C303 105.2(8) . . . . ?
C288 C293 C292 C291 -1.0(12) . . . . ?
C12 C11 C16 C15 2.7(11) . . . . ?
C289 P16 C305 C310 -34.8(7) . . . . ?
C289 P16 C305 C306 150.9(7) . . . . ?
C289 P16 C272 C271 82.5(6) . . . . ?
C289 P16 C272 C273 -99.6(7) . . . . ?
C289 C290 C291 C292 -1.5(12) . . . . ?
C289 C290 C291 C294 177.3(9) . . . . ?
C289 C288 C293 C292 -4.7(11) . . . . ?
C11 N2 C2 C3 20.2(10) . . . . ?
C11 N2 C2 C1 -159.4(6) . . . . ?
C11 C12 C13 C14 0.5(13) . . . . ?
C11 C16 C15 C14 1.9(13) . . . . ?
C234 P13 C240 C245 -103.3(8) . . . . ?
C234 P13 C240 C241 77.1(7) . . . . ?
C234 P13 C233 P12 -163.5(5) . . . . ?
C234 C239 C238 C237 3.4(14) . . . . ?
C234 C235 C236 C237 1.2(15) . . . . ?
C77 C72 C73 C74 0.3(11) . . . . ?
C282 C281 C286 C285 2.0(11) . . . . ?
C282 C283 C284 C285 3.0(12) . . . . ?
C106 C105 C104 C103 -1.3(13) . . . . ?
C182 P11 C199 C198 106.9(6) . . . . ?
C182 P11 C199 C200 -70.2(6) . . . . ?
C182 P11 C215 C216 135.9(6) . . . . ?
C182 P11 C215 C220 -52.0(6) . . . . ?
C182 C181 C186 C185 -9.1(12) . . . . ?
C182 C183 C184 C185 -4.6(11) . . . . ?
C182 C183 C184 C187 175.1(7) . . . . ?
C342 P19 C348 P20 -62.4(6) . . . . ?
C342 P19 C336 C341 -163.5(6) . . . . ?
C342 P19 C336 C337 21.1(8) . . . . ?
C342 C343 C344 C345 0.7(12) . . . . ?
C342 C347 C346 C345 0.2(13) . . . . ?
C19 P1 C35 C40 150.7(6) . . . . ?
C19 P1 C35 C36 -32.6(7) . . . . ?
C19 P1 C1 C6 -96.9(6) . . . . ?
C19 P1 C1 C2 84.1(6) . . . . ?
C19 C18 C23 C22 -6.3(10) . . . . ?
C122 C123 C118 N4 175.3(7) . . . . ?
C122 C123 C118 C119 -2.8(11) . . . . ?
C122 C121 C120 C119 0.3(12) . . . . ?
C46 C41 C42 C43 -0.2(11) . . . . ?
C46 C45 C44 C43 0.4(13) . . . . ?
C217 C216 C215 P11 174.7(6) . . . . ?
C217 C216 C215 C220 2.6(10) . . . . ?
C217 C218 C219 C220 -2.1(13) . . . . ?
C259 P15 C265 C270 95.1(7) . . . . ?
C259 P15 C265 C266 -83.2(8) . . . . ?
C259 P15 C258 P14 -128.0(4) . . . . ?
C259 C260 C261 C262 1.6(16) . . . . ?
C259 C264 C263 C262 -1.0(19) . . . . ?
C203 C198 C199 P11 176.5(5) . . . . ?
C203 C198 C199 C200 -6.5(10) . . . . ?
C203 C202 C201 C200 -3.5(11) . . . . ?
C203 C202 C201 C204 176.6(7) . . . . ?
C213 C212 C211 C210 -0.4(12) . . . . ?
C213 C208 C209 C210 -0.4(12) . . . . ?
C33 C28 C29 O2 -179.5(6) . . . . ?
C33 C28 C29 C30 1.0(10) . . . . ?
C325 C324 C329 C328 -0.2(17) . . . . ?
C323 P17 C311 C312 -71.4(9) . . . . ?
C323 P17 C311 C316 100.1(8) . . . . ?
C323 P17 C317 C322 149.4(6) . . . . ?
C323 P17 C317 C318 -40.9(7) . . . . ?
C323 P18 C324 C325 -117.7(8) . . . . ?
C323 P18 C324 C329 60.9(10) . . . . ?
C323 P18 C330 C335 161.2(6) . . . . ?
C323 P18 C330 C331 -20.6(9) . . . . ?
C239 C234 C235 C236 0.5(14) . . . . ?
C239 C238 C237 C236 -1.7(14) . . . . ?
C162 P9 C168 P10 66.7(6) . . . . ?
C162 P9 C156 C157 -25.3(8) . . . . ?
C162 P9 C156 C161 159.8(7) . . . . ?
C162 C167 C166 C165 0.0(12) . . . . ?
C78 P4 C72 C77 -22.5(7) . . . . ?
C78 P4 C72 C73 161.5(6) . . . . ?
C78 P4 C66 C67 90.7(7) . . . . ?
C78 P4 C66 C71 -84.5(8) . . . . ?
C78 P5 C79 C84 178.9(6) . . . . ?
C78 P5 C79 C80 -0.1(9) . . . . ?
C78 P5 C85 C90 24.4(9) . . . . ?
C78 P5 C85 C86 -159.4(7) . . . . ?
C35 P1 C19 C18 146.4(6) . . . . ?
C35 P1 C19 C20 -38.5(6) . . . . ?
C35 P1 C1 C6 8.6(7) . . . . ?
C35 P1 C1 C2 -170.4(5) . . . . ?
C35 C40 C39 C38 1.8(11) . . . . ?
C35 C36 C37 C38 -0.9(11) . . . . ?
C305 P16 C289 C290 -39.8(6) . . . . ?
C305 P16 C289 C288 141.9(7) . . . . ?
C305 P16 C272 C271 -173.0(6) . . . . ?
C305 P16 C272 C273 5.0(7) . . . . ?
C305 C310 C309 C308 0.9(15) . . . . ?
C305 C306 C307 C308 0.0(15) . . . . ?
C167 C162 C163 C164 -0.4(11) . . . . ?
C167 C166 C165 C164 -0.5(13) . . . . ?
C47 P2 C41 C46 -34.2(7) . . . . ?
C47 P2 C41 C42 155.0(6) . . . . ?
C47 P2 C54 C55 -70.1(8) . . . . ?
C47 P2 C54 C59 102.8(7) . . . . ?
C47 P3 C60 C61 -119.1(7) . . . . ?
C47 P3 C60 C65 61.9(9) . . . . ?
C47 P3 C48 C53 164.0(6) . . . . ?
C47 P3 C48 C49 -21.1(8) . . . . ?
C199 P11 C182 C181 -81.1(6) . . . . ?
C199 P11 C182 C183 96.9(6) . . . . ?
C199 P11 C215 C216 33.8(6) . . . . ?
C199 P11 C215 C220 -154.1(5) . . . . ?
C199 C198 C203 C202 5.7(11) . . . . ?
C199 C200 C201 C202 2.6(12) . . . . ?
C199 C200 C201 C204 -177.5(7) . . . . ?
C252 P14 C246 C247 151.7(7) . . . . ?
C252 P14 C246 C251 -30.3(8) . . . . ?
C252 P14 C258 P15 166.3(4) . . . . ?
C252 C253 C254 C255 0.9(13) . . . . ?
C252 C257 C256 C255 -1.4(12) . . . . ?
C281 N7 C271 C276 22.3(11) . . . . ?
C281 N7 C271 C272 -157.9(7) . . . . ?
C281 C282 C283 C284 -3.3(12) . . . . ?
C179 C178 C177 C176 -2.1(16) . . . . ?
C70 C71 C66 P4 174.6(7) . . . . ?
C70 C71 C66 C67 -0.5(12) . . . . ?
C70 C69 C68 C67 0.9(14) . . . . ?
C55 C56 C57 C58 -0.5(15) . . . . ?
C96 P6 C109 C108 107.9(6) . . . . ?
C96 P6 C109 C110 -68.4(6) . . . . ?
C96 P6 C125 C130 -49.8(7) . . . . ?
C96 P6 C125 C126 136.1(6) . . . . ?
C96 C91 C92 C93 -11.6(10) . . . . ?
C96 C95 C94 C93 -5.1(11) . . . . ?
C96 C95 C94 C97 174.8(7) . . . . ?
C92 C93 C94 C95 7.0(11) . . . . ?
C92 C93 C94 C97 -172.9(7) . . . . ?
C92 C91 C96 P6 -168.8(5) . . . . ?
C92 C91 C96 C95 13.4(10) . . . . ?
C130 C125 C126 C127 4.3(12) . . . . ?
C130 C129 C128 C127 2.2(16) . . . . ?
C240 P13 C234 C239 -97.6(7) . . . . ?
C240 P13 C234 C235 80.3(8) . . . . ?
C240 P13 C233 P12 97.3(5) . . . . ?
C240 C245 C244 C243 -3.0(15) . . . . ?
C240 C241 C242 C243 -3.2(15) . . . . ?
C109 P6 C96 C91 -83.0(6) . . . . ?
C109 P6 C96 C95 94.8(6) . . . . ?
C109 P6 C125 C130 -151.7(6) . . . . ?
C109 P6 C125 C126 34.3(7) . . . . ?
C109 C108 C113 C112 5.9(11) . . . . ?
C109 C110 C111 C114 -179.1(8) . . . . ?
C109 C110 C111 C112 0.4(11) . . . . ?
C283 C282 C281 N7 -177.5(7) . . . . ?
C283 C282 C281 C286 0.8(11) . . . . ?
C355 P20 C349 C350 99.4(7) . . . . ?
C355 P20 C349 C354 -76.9(8) . . . . ?
C355 P20 C348 P19 -98.1(5) . . . . ?
C355 C360 C359 C358 3.9(17) . . . . ?
C355 C356 C357 C358 2.7(15) . . . . ?
C293 C288 C289 P16 -174.6(5) . . . . ?
C293 C288 C289 C290 7.2(11) . . . . ?
C298 N8 C288 C289 -174.6(7) . . . . ?
C298 N8 C288 C293 7.4(11) . . . . ?
C298 C299 C300 C301 -2.8(11) . . . . ?
C105 C106 C101 N3 178.9(8) . . . . ?
C105 C106 C101 C102 4.6(11) . . . . ?
C105 C104 C103 C102 2.5(13) . . . . ?
C3 C2 C1 P1 168.8(5) . . . . ?
C3 C2 C1 C6 -10.2(10) . . . . ?
C299 C298 C303 C302 -1.5(12) . . . . ?
C299 C300 C301 C302 2.0(12) . . . . ?
C118 N4 C108 C109 173.9(7) . . . . ?
C118 N4 C108 C113 -7.6(10) . . . . ?
C118 C123 C122 C121 1.2(11) . . . . ?
C118 C119 C120 C121 -1.9(12) . . . . ?
C216 C217 C218 C219 1.4(13) . . . . ?
C216 C215 C220 C219 -3.3(10) . . . . ?
C85 P5 C79 C84 -78.0(7) . . . . ?
C85 P5 C79 C80 103.0(8) . . . . ?
C85 P5 C78 P4 164.5(5) . . . . ?
C85 C90 C89 C88 -1.9(15) . . . . ?
C59 C58 C57 C56 0.9(14) . . . . ?
C343 C342 C347 C346 1.7(11) . . . . ?
C343 C344 C345 C346 1.2(13) . . . . ?
C322 C317 C318 C319 1.4(11) . . . . ?
C322 C321 C320 C319 0.2(14) . . . . ?
C183 C184 C187 C190 -65.5(10) . . . . ?
C183 C184 C187 C188 54.5(10) . . . . ?
C183 C184 C187 C189 176.9(8) . . . . ?
C178 C179 C180 C175 1.0(15) . . . . ?
C178 C177 C176 C175 3.6(17) . . . . ?
C185 C184 C187 C190 114.1(9) . . . . ?
C185 C184 C187 C188 -125.9(9) . . . . ?
C185 C184 C187 C189 -3.4(11) . . . . ?
C150 P8 C144 C149 -132.5(7) . . . . ?
C150 P8 C144 C145 45.3(9) . . . . ?
C150 P8 C143 P7 128.5(4) . . . . ?
C150 C155 C154 C153 1.5(14) . . . . ?
C150 C151 C152 C153 0.4(13) . . . . ?
C72 P4 C78 P5 -64.2(5) . . . . ?
C72 P4 C66 C67 -163.7(6) . . . . ?
C72 P4 C66 C71 21.1(8) . . . . ?
C72 C77 C76 C75 -0.5(13) . . . . ?
C125 P6 C96 C91 173.3(5) . . . . ?
C125 P6 C96 C95 -8.9(7) . . . . ?
C125 P6 C109 C108 -144.8(6) . . . . ?
C125 P6 C109 C110 38.9(6) . . . . ?
C125 C130 C129 C128 0.3(15) . . . . ?
C125 C126 C127 C128 -1.9(14) . . . . ?
C39 C40 C35 P1 178.6(6) . . . . ?
C39 C40 C35 C36 1.8(11) . . . . ?
C2 N2 C11 C12 -162.8(7) . . . . ?
C2 N2 C11 C16 23.3(11) . . . . ?
C208 N6 C198 C203 -8.3(10) . . . . ?
C208 N6 C198 C199 173.4(6) . . . . ?
C208 C209 C210 C211 0.1(14) . . . . ?
C7 C5 C4 C3 175.1(7) . . . . ?
C30 C31 C32 C33 -0.9(13) . . . . ?
C218 C217 C216 C215 -1.7(12) . . . . ?
C218 C219 C220 C215 3.1(13) . . . . ?
C349 P20 C355 C360 -75.9(7) . . . . ?
C349 P20 C355 C356 104.9(8) . . . . ?
C349 P20 C348 P19 162.1(5) . . . . ?
C349 C350 C351 C352 -3.0(15) . . . . ?
C349 C354 C353 C352 -0.6(16) . . . . ?
C232 C227 C228 C229 1.8(10) . . . . ?
C232 C231 C230 C229 -0.9(13) . . . . ?
C13 C12 C11 N2 -178.5(7) . . . . ?
C13 C12 C11 C16 -4.0(12) . . . . ?
C13 C14 C15 C16 -5.5(14) . . . . ?
C101 N3 C91 C96 159.5(7) . . . . ?
C101 N3 C91 C92 -22.8(11) . . . . ?
C101 C106 C105 C104 -2.4(13) . . . . ?
C101 C102 C103 C104 0.0(13) . . . . ?
C311 P17 C323 P18 -61.1(5) . . . . ?
C311 P17 C317 C322 48.0(7) . . . . ?
C311 P17 C317 C318 -142.4(7) . . . . ?
C311 C312 C313 C314 2.0(15) . . . . ?
C23 C18 C19 P1 -176.9(5) . . . . ?
C23 C18 C19 C20 8.2(10) . . . . ?
C71 C70 C69 C68 -2.4(14) . . . . ?
C166 C165 C164 C163 0.5(14) . . . . ?
C42 C41 C46 C45 1.3(11) . . . . ?
C42 C43 C44 C45 0.7(14) . . . . ?
C113 C108 C109 P6 175.4(5) . . . . ?
C113 C108 C109 C110 -8.3(10) . . . . ?
C113 C112 C111 C114 176.3(8) . . . . ?
C113 C112 C111 C110 -3.3(12) . . . . ?
C310 C305 C306 C307 0.6(13) . . . . ?
C310 C309 C308 C307 -0.3(18) . . . . ?
C286 C285 C284 C283 -0.4(14) . . . . ?
C54 P2 C41 C46 -135.0(6) . . . . ?
C54 P2 C41 C42 54.2(6) . . . . ?
C54 P2 C47 P3 -62.8(5) . . . . ?
C54 C55 C56 C57 -1.1(14) . . . . ?
C54 C59 C58 C57 0.3(13) . . . . ?
C75 C74 C73 C72 -0.4(13) . . . . ?
C175 P10 C168 P9 -164.0(5) . . . . ?
C175 P10 C169 C174 -106.1(9) . . . . ?
C175 P10 C169 C170 73.4(8) . . . . ?
C202 C201 C204 C205 -122.7(9) . . . . ?
C202 C201 C204 C206 -2.6(12) . . . . ?
C202 C201 C204 C207 118.3(10) . . . . ?
C233 P12 C227 C232 -161.4(6) . . . . ?
C233 P12 C227 C228 21.2(7) . . . . ?
C233 P12 C221 C226 85.1(8) . . . . ?
C233 P12 C221 C222 -90.6(7) . . . . ?
C233 P13 C234 C239 157.1(7) . . . . ?
C233 P13 C234 C235 -25.0(9) . . . . ?
C233 P13 C240 C245 -1.3(9) . . . . ?
C233 P13 C240 C241 179.1(6) . . . . ?
C235 C234 C239 C238 -2.8(13) . . . . ?
C165 C164 C163 C162 -0.1(13) . . . . ?
C155 C150 C151 C152 0.5(12) . . . . ?
C155 C154 C153 C152 -0.5(15) . . . . ?
C15 C14 C13 C12 4.2(13) . . . . ?
C76 C77 C72 P4 -175.7(6) . . . . ?
C76 C77 C72 C73 0.2(11) . . . . ?
C76 C75 C74 C73 0.1(13) . . . . ?
C253 C252 C257 C256 2.3(12) . . . . ?
C136 C135 C134 C133 -0.2(18) . . . . ?
C22 C21 C24 C26 4.1(11) . . . . ?
C22 C21 C24 C27 123.6(8) . . . . ?
C22 C21 C24 C25 -117.0(9) . . . . ?
C22 C21 C20 C19 1.2(10) . . . . ?
C1 P1 C19 C18 -106.8(6) . . . . ?
C1 P1 C19 C20 68.4(6) . . . . ?
C1 P1 C35 C40 48.6(6) . . . . ?
C1 P1 C35 C36 -134.7(6) . . . . ?
C1 C6 C5 C4 4.6(10) . . . . ?
C1 C6 C5 C7 -176.2(7) . . . . ?
C36 C37 C38 C39 4.5(12) . . . . ?
C291 C290 C289 P16 177.3(6) . . . . ?
C291 C290 C289 C288 -4.3(12) . . . . ?
C228 C227 C232 C231 -2.9(11) . . . . ?
C228 C229 C230 C231 -0.1(13) . . . . ?
C272 P16 C289 C290 68.8(6) . . . . ?
C272 P16 C289 C288 -109.5(7) . . . . ?
C272 P16 C305 C310 -136.0(6) . . . . ?
C272 P16 C305 C306 49.6(7) . . . . ?
C60 P3 C47 P2 127.4(4) . . . . ?
C60 P3 C48 C53 -93.7(6) . . . . ?
C60 P3 C48 C49 81.2(8) . . . . ?
C271 N7 C281 C282 -161.8(6) . . . . ?
C271 N7 C281 C286 20.2(11) . . . . ?
C271 C276 C275 C274 2.7(12) . . . . ?
C271 C272 C273 C274 1.8(12) . . . . ?
C315 C314 C313 C312 -3.3(14) . . . . ?
C265 P15 C259 C260 -137.6(8) . . . . ?
C265 P15 C259 C264 43.0(9) . . . . ?
C265 P15 C258 P14 130.7(4) . . . . ?
C265 C270 C269 C268 0.0(14) . . . . ?
C265 C266 C267 C268 0.5(15) . . . . ?
C201 C200 C199 P11 179.7(6) . . . . ?
C201 C200 C199 C198 2.4(11) . . . . ?
C58 C59 C54 P2 -175.0(7) . . . . ?
C58 C59 C54 C55 -1.9(12) . . . . ?
C292 C291 C294 C295 122.2(12) . . . . ?
C292 C291 C294 C297 -6.4(18) . . . . ?
C292 C291 C294 C296 -130.3(10) . . . . ?
C74 C75 C76 C77 0.4(13) . . . . ?
C107 O3 C106 C105 9.7(11) . . . . ?
C107 O3 C106 C101 -170.2(7) . . . . ?
C144 P8 C150 C155 -79.3(7) . . . . ?
C144 P8 C150 C151 96.4(7) . . . . ?
C144 P8 C143 P7 -130.0(4) . . . . ?
C144 C149 C148 C147 1.4(13) . . . . ?
C87 C88 C89 C90 1.9(15) . . . . ?
C317 P17 C323 P18 -166.7(4) . . . . ?
C317 P17 C311 C312 31.3(9) . . . . ?
C317 P17 C311 C316 -157.3(8) . . . . ?
C317 C322 C321 C320 -0.9(13) . . . . ?
C317 C318 C319 C320 -2.1(13) . . . . ?
C341 C340 C339 C338 -1.7(16) . . . . ?
C341 C336 C337 C338 2.6(13) . . . . ?
C149 C144 C145 C146 -2.2(15) . . . . ?
C149 C148 C147 C146 -1.9(15) . . . . ?
C138 C137 C142 C141 3.0(12) . . . . ?
C138 C139 C140 C141 3.9(14) . . . . ?
C172 C173 C174 C169 -3.5(15) . . . . ?
C66 P4 C78 P5 39.0(6) . . . . ?
C66 P4 C72 C77 -125.3(7) . . . . ?
C66 P4 C72 C73 58.7(6) . . . . ?
C66 C67 C68 C69 0.8(13) . . . . ?
C257 C252 C253 C254 -2.0(12) . . . . ?
C135 C136 C131 P7 -173.6(8) . . . . ?
C135 C136 C131 C132 2.1(14) . . . . ?
C246 P14 C252 C253 -47.9(7) . . . . ?
C246 P14 C252 C257 140.4(6) . . . . ?
C246 P14 C258 P15 61.6(5) . . . . ?
C246 C247 C248 C249 1.6(14) . . . . ?
C158 C157 C156 P9 -174.6(7) . . . . ?
C158 C157 C156 C161 0.3(13) . . . . ?
C158 C159 C160 C161 0.4(15) . . . . ?
C303 C298 C299 O8 -179.1(7) . . . . ?
C303 C298 C299 C300 2.5(11) . . . . ?
C303 C302 C301 C300 -1.0(13) . . . . ?
C260 C259 C264 C263 1.3(16) . . . . ?
C260 C261 C262 C263 -1.2(17) . . . . ?
C24 C21 C22 C23 -178.7(7) . . . . ?
C24 C21 C20 C19 -179.2(7) . . . . ?
C191 N5 C181 C186 -24.3(11) . . . . ?
C191 N5 C181 C182 160.8(7) . . . . ?
C191 C192 C193 C194 -0.1(12) . . . . ?
C191 C196 C195 C194 3.0(13) . . . . ?
C270 C265 C266 C267 -2.6(13) . . . . ?
C350 C349 C354 C353 0.4(14) . . . . ?
C340 C341 C336 P19 -179.3(7) . . . . ?
C340 C341 C336 C337 -3.6(13) . . . . ?
C258 P15 C259 C260 115.9(8) . . . . ?
C258 P15 C259 C264 -63.6(9) . . . . ?
C258 P15 C265 C270 -162.8(6) . . . . ?
C258 P15 C265 C266 18.8(9) . . . . ?
C258 P14 C252 C253 -148.1(6) . . . . ?
C258 P14 C252 C257 40.2(7) . . . . ?
C258 P14 C246 C247 -106.0(7) . . . . ?
C258 P14 C246 C251 72.1(8) . . . . ?
C84 C79 C80 C81 0.1(13) . . . . ?
C56 C55 C54 P2 175.0(7) . . . . ?
C56 C55 C54 C59 2.3(13) . . . . ?
C209 C210 C211 C212 0.3(13) . . . . ?
C347 C342 C343 C344 -2.1(11) . . . . ?
C347 C346 C345 C344 -1.6(13) . . . . ?
C348 P20 C355 C360 -177.9(7) . . . . ?
C348 P20 C355 C356 2.9(9) . . . . ?
C348 P20 C349 C350 -156.8(7) . . . . ?
C348 P20 C349 C354 26.9(8) . . . . ?
C348 P19 C342 C343 -20.1(7) . . . . ?
C348 P19 C342 C347 163.8(6) . . . . ?
C348 P19 C336 C341 90.6(7) . . . . ?
C348 P19 C336 C337 -84.9(8) . . . . ?
C215 P11 C182 C181 173.7(6) . . . . ?
C215 P11 C182 C183 -8.3(7) . . . . ?
C215 P11 C199 C198 -145.8(6) . . . . ?
C215 P11 C199 C200 37.1(6) . . . . ?
C314 C315 C316 C311 4.5(15) . . . . ?
C50 C51 C52 C53 1.2(14) . . . . ?
C326 C327 C328 C329 2.7(18) . . . . ?
C173 C172 C171 C170 2.3(17) . . . . ?
C51 C50 C49 C48 1.9(15) . . . . ?
C195 C196 C191 N5 179.8(8) . . . . ?
C195 C196 C191 C192 -3.9(11) . . . . ?
C245 C240 C241 C242 1.3(13) . . . . ?
C20 C21 C22 C23 0.9(11) . . . . ?
C20 C21 C24 C26 -175.4(7) . . . . ?
C20 C21 C24 C27 -56.0(10) . . . . ?
C20 C21 C24 C25 63.4(9) . . . . ?
C90 C85 C86 C87 0.7(13) . . . . ?
C53 C48 C49 C50 -0.3(13) . . . . ?
C223 C222 C221 P12 178.1(7) . . . . ?
C223 C222 C221 C226 2.1(13) . . . . ?
C142 C137 C138 C139 -3.0(12) . . . . ?
C238 C237 C236 C235 -0.6(15) . . . . ?
C330 P18 C324 C325 135.5(8) . . . . ?
C330 P18 C324 C329 -45.9(10) . . . . ?
C330 P18 C323 P17 -128.8(4) . . . . ?
C330 C335 C334 C333 1.6(15) . . . . ?
C275 C276 C271 N7 -173.8(7) . . . . ?
C275 C276 C271 C272 6.4(11) . . . . ?
C275 C274 C273 C272 7.0(12) . . . . ?
C275 C274 C277 C279 -112.0(11) . . . . ?
C275 C274 C277 C278 128.4(11) . . . . ?
C275 C274 C277 C280 -1.7(15) . . . . ?
C34 O2 C29 C28 -179.5(7) . . . . ?
C34 O2 C29 C30 -0.1(11) . . . . ?
C126 C127 C128 C129 -1.4(16) . . . . ?
C151 C150 C155 C154 -1.4(12) . . . . ?
C151 C152 C153 C154 -0.5(13) . . . . ?
C52 C53 C48 P3 174.6(6) . . . . ?
C52 C53 C48 C49 -0.7(12) . . . . ?
C176 C175 C180 C179 0.6(15) . . . . ?
C139 C140 C141 C142 -3.8(15) . . . . ?
C62 C63 C64 C65 -2.4(17) . . . . ?
C17 O1 C12 C11 172.6(7) . . . . ?
C17 O1 C12 C13 -8.1(11) . . . . ?
C333 C332 C331 C330 -0.6(15) . . . . ?
C247 C246 C251 C250 2.5(14) . . . . ?
C247 C248 C249 C250 -1.3(15) . . . . ?
C88 C87 C86 C85 -0.6(14) . . . . ?
C180 C179 C178 C177 -0.2(15) . . . . ?
C180 C175 C176 C177 -2.8(16) . . . . ?
C304 O8 C299 C298 -178.1(7) . . . . ?
C304 O8 C299 C300 0.3(10) . . . . ?
C241 C240 C245 C244 1.8(13) . . . . ?
C48 P3 C47 P2 -130.1(4) . . . . ?
C48 P3 C60 C61 134.2(7) . . . . ?
C48 P3 C60 C65 -44.9(9) . . . . ?
C48 C53 C52 C51 0.2(13) . . . . ?
C49 C50 C51 C52 -2.3(15) . . . . ?
C80 C79 C84 C83 -2.0(14) . . . . ?
C264 C259 C260 C261 -1.6(14) . . . . ?
C360 C355 C356 C357 -1.0(14) . . . . ?
C360 C359 C358 C357 -2.2(17) . . . . ?
C329 C324 C325 C326 2.2(15) . . . . ?
C81 C82 C83 C84 -1.8(15) . . . . ?
C301 C302 C303 C298 0.8(13) . . . . ?
C284 C285 C286 C281 -2.2(13) . . . . ?
C356 C355 C360 C359 -2.2(14) . . . . ?
C157 C158 C159 C160 1.8(15) . . . . ?
C321 C322 C317 P17 170.2(7) . . . . ?
C321 C322 C317 C318 0.1(12) . . . . ?
C321 C320 C319 C318 1.2(14) . . . . ?
C273 C272 C271 N7 171.8(7) . . . . ?
C273 C272 C271 C276 -8.4(10) . . . . ?
C273 C274 C275 C276 -9.3(12) . . . . ?
C273 C274 C277 C279 70.5(13) . . . . ?
C273 C274 C277 C278 -49.1(13) . . . . ?
C273 C274 C277 C280 -179.1(9) . . . . ?
C168 P9 C162 C167 -162.0(6) . . . . ?
C168 P9 C162 C163 21.9(7) . . . . ?
C168 P9 C156 C157 81.5(8) . . . . ?
C168 P9 C156 C161 -93.4(7) . . . . ?
C168 P10 C175 C176 -33.4(9) . . . . ?
C168 P10 C175 C180 152.9(8) . . . . ?
C168 P10 C169 C174 -2.9(9) . . . . ?
C168 P10 C169 C170 176.5(8) . . . . ?
C226 C225 C224 C223 1.2(17) . . . . ?
C103 C102 C101 N3 -176.7(8) . . . . ?
C103 C102 C101 C106 -3.3(11) . . . . ?
C133 C132 C131 P7 172.1(7) . . . . ?
C133 C132 C131 C136 -3.8(12) . . . . ?
C83 C82 C81 C80 -0.1(16) . . . . ?
C211 C212 C213 O6 -178.5(7) . . . . ?
C211 C212 C213 C208 0.1(12) . . . . ?
C306 C305 C310 C309 -1.0(13) . . . . ?
C306 C307 C308 C309 -0.1(18) . . . . ?
C63 C62 C61 C60 -2.1(14) . . . . ?
C63 C64 C65 C60 0.6(17) . . . . ?
C336 P19 C342 C343 -122.7(6) . . . . ?
C336 P19 C342 C347 61.2(6) . . . . ?
C336 P19 C348 P20 40.3(6) . . . . ?
C336 C341 C340 C339 3.1(15) . . . . ?
C222 C223 C224 C225 1.9(17) . . . . ?
C120 C119 C118 N4 -175.0(7) . . . . ?
C120 C119 C118 C123 3.1(11) . . . . ?
C156 P9 C162 C167 -58.1(7) . . . . ?
C156 P9 C162 C163 125.9(7) . . . . ?
C156 P9 C168 P10 -36.5(6) . . . . ?
C156 C161 C160 C159 -2.3(14) . . . . ?
C69 C70 C71 C66 2.2(13) . . . . ?
C254 C255 C256 C257 0.3(13) . . . . ?
C163 C162 C167 C166 0.4(11) . . . . ?
C242 C243 C244 C245 1.0(15) . . . . ?
C261 C262 C263 C264 0.9(19) . . . . ?
C287 O7 C282 C281 173.4(7) . . . . ?
C287 O7 C282 C283 -10.8(10) . . . . ?
C351 C352 C353 C354 -0.9(16) . . . . ?
C335 C330 C331 C332 2.9(13) . . . . ?
C214 O6 C213 C212 -2.7(11) . . . . ?
C214 O6 C213 C208 178.6(7) . . . . ?
C277 C274 C275 C276 173.1(9) . . . . ?
C277 C274 C273 C272 -175.3(9) . . . . ?
C124 O4 C123 C122 -0.6(11) . . . . ?
C124 O4 C123 C118 177.6(7) . . . . ?
C197 O5 C192 C193 8.6(11) . . . . ?
C197 O5 C192 C191 -173.0(7) . . . . ?
C145 C144 C149 C148 0.6(14) . . . . ?
C145 C146 C147 C148 0.3(17) . . . . ?
C244 C243 C242 C241 2.0(15) . . . . ?
C339 C338 C337 C336 -1.3(15) . . . . ?
C266 C265 C270 C269 2.4(13) . . . . ?
C221 P12 C227 C232 -59.1(6) . . . . ?
C221 P12 C227 C228 123.5(6) . . . . ?
C221 P12 C233 P13 -39.8(6) . . . . ?
C221 C226 C225 C224 -2.6(16) . . . . ?
C143 P7 C137 C138 -153.1(6) . . . . ?
C143 P7 C137 C142 35.2(7) . . . . ?
C143 P7 C131 C132 -103.0(7) . . . . ?
C143 P7 C131 C136 72.7(8) . . . . ?
C143 P8 C150 C155 22.1(8) . . . . ?
C143 P8 C150 C151 -162.2(6) . . . . ?
C143 P8 C144 C149 120.5(7) . . . . ?
C143 P8 C144 C145 -61.7(9) . . . . ?
C159 C158 C157 C156 -2.2(14) . . . . ?
C61 C60 C65 C64 0.4(16) . . . . ?
C61 C62 C63 C64 3.2(16) . . . . ?
C249 C250 C251 C246 -2.4(15) . . . . ?
C337 C338 C339 C340 0.7(16) . . . . ?
C169 P10 C175 C176 73.8(9) . . . . ?
C169 P10 C175 C180 -100.0(8) . . . . ?
C169 P10 C168 P9 94.3(6) . . . . ?
C169 C170 C171 C172 -2.0(18) . . . . ?
C129 C130 C125 P6 -177.7(7) . . . . ?
C129 C130 C125 C126 -3.5(12) . . . . ?
C269 C268 C267 C266 2.0(15) . . . . ?
C251 C246 C247 C248 -2.1(13) . . . . ?
C251 C250 C249 C248 1.7(15) . . . . ?
C354 C349 C350 C351 1.4(13) . . . . ?
C332 C333 C334 C335 0.8(16) . . . . ?
C147 C146 C145 C144 1.8(16) . . . . ?
C225 C226 C221 P12 -174.8(8) . . . . ?
C225 C226 C221 C222 0.9(13) . . . . ?
C86 C85 C90 C89 0.6(14) . . . . ?
C86 C87 C88 C89 -0.6(14) . . . . ?
C359 C358 C357 C356 -1.1(16) . . . . ?
C256 C255 C254 C253 -0.1(13) . . . . ?
C131 P7 C137 C138 -53.8(7) . . . . ?
C131 P7 C137 C142 134.5(6) . . . . ?
C131 P7 C143 P8 62.2(5) . . . . ?
C131 C132 C133 C134 3.6(14) . . . . ?
C131 C136 C135 C134 -0.1(17) . . . . ?
C267 C268 C269 C270 -2.2(15) . . . . ?
C294 C291 C292 C293 -174.7(10) . . . . ?
C68 C67 C66 P4 -176.4(7) . . . . ?
C68 C67 C66 C71 -1.0(12) . . . . ?
C353 C352 C351 C350 2.7(15) . . . . ?
C160 C161 C156 P9 177.1(7) . . . . ?
C160 C161 C156 C157 1.9(13) . . . . ?
C224 C223 C222 C221 -3.6(15) . . . . ?
C331 C330 C335 C334 -3.4(13) . . . . ?
C328 C327 C326 C325 -0.7(16) . . . . ?
C65 C60 C61 C62 0.3(14) . . . . ?
C366 C365 C364 C363 0(2) . . . . ?
C334 C333 C332 C331 -1.3(16) . . . . ?
C312 C311 C316 C315 -5.7(15) . . . . ?
C117 C114 C111 C112 0.8(13) . . . . ?
C117 C114 C111 C110 -179.7(8) . . . . ?
C174 C169 C170 C171 -1.1(16) . . . . ?
C170 C169 C174 C173 3.9(15) . . . . ?
C171 C172 C173 C174 0.5(16) . . . . ?
C362 C363 C364 C365 -1(2) . . . . ?
C116 C114 C111 C112 -118.8(10) . . . . ?
C116 C114 C111 C110 60.7(12) . . . . ?
C377 C378 C373 C374 -1(2) . . . . ?
C377 C376 C375 C374 2.5(19) . . . . ?
C365 C366 C361 C362 1.6(16) . . . . ?
C115 C114 C111 C112 121.9(10) . . . . ?
C115 C114 C111 C110 -58.6(10) . . . . ?
C378 C377 C376 C375 -3(2) . . . . ?
C367 C372 C371 C370 6(2) . . . . ?
C367 C368 C369 C370 -3(2) . . . . ?
C361 C366 C365 C364 -0.6(17) . . . . ?
C361 C362 C363 C364 1.5(18) . . . . ?
C372 C367 C368 C369 0(2) . . . . ?
C372 C371 C370 C369 -9(2) . . . . ?
C363 C362 C361 C366 -2.0(16) . . . . ?
C368 C367 C372 C371 -1(2) . . . . ?
C368 C369 C370 C371 8(2) . . . . ?
C376 C377 C378 C373 2(2) . . . . ?
C383 C384 C379 C380 0.0 . . . . ?
C384 C383 C382 C381 0.0 . . . . ?
C384 C379 C380 C381 0.0 . . . . ?
C379 C380 C381 C382 0.0 . . . . ?
C380 C381 C382 C383 0.0 . . . . ?
C382 C383 C384 C379 0.0 . . . . ?
C373 C374 C375 C376 -1.2(19) . . . . ?
C375 C374 C373 C378 0(2) . . . . ?
C316 C311 C312 C313 2.4(15) . . . . ?
C316 C315 C314 C313 0.2(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 -0.265 -0.018 -0.858 1321.2 183.1 '4 C6H6'
2 -0.013 0.204 0.652 16.1 0.0 ?
3 -0.042 0.250 -0.026 11.8 0.0 ?
4 -0.087 0.297 0.284 21.6 0.0 ?
5 -0.427 0.482 -0.772 1321.2 182.5 '4 C6H6'
6 0.013 0.704 0.348 16.1 0.0 ?
7 0.042 0.750 0.026 11.8 0.0 ?
8 0.087 0.797 0.716 21.6 0.0 ?
9 0.409 0.296 0.156 22.8 1.2 ?
10 0.458 0.250 0.470 11.9 0.0 ?
11 0.489 0.205 0.794 16.2 0.0 ?
12 0.511 0.705 0.206 16.2 0.0 ?
13 0.542 0.750 0.530 11.9 0.0 ?
14 0.591 0.796 0.844 22.8 1.2 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_exptl_crystal_mounting_method 'nylon loop'
_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
- Detector area scaling
- B-factor correction
;
_oxdiff_exptl_absorpt_empirical_full_max 2.055
_oxdiff_exptl_absorpt_empirical_full_min 0.686
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.567(19)
2 0.433(19)
# start Validation Reply Form
_vrf_PLAT029_hpd899yy            
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.952 Why?  
RESPONSE: This error is due to incomplete scans. Duirng the pre-experiment
data collecton based mmm unit cell. After data collection, a monoclinic
 unit cell was calculated. The beta angle deviates sightly from 90 degrees. 
Attempts to reintergrate the data in the mmm crystal system did not
generate any valid orthorhombic unit cell.  
;
# end Validation Reply Form
####################################################################### 
# 
# 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_hpd782c
_database_code_depnum_ccdc_archive 'CCDC 2362009'
loop_
_audit_author_name
_audit_author_address
'Manar Shoshani'
;University of Kansas
United States of America
;
_audit_update_record             
;
2024-06-11 deposited with the CCDC.	2024-08-20 downloaded from the CCDC.
;
_audit_creation_date             2023-10-04
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C45 H59 Al N2 Ni O2 P3, C12 H23 N2, 2(C4 H8 O)'
_chemical_formula_sum            'C65 H97 Al N4 Ni O4 P3'
_chemical_formula_weight         1177.06
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Ni Al C H N O P'
_chemical_oxdiff_usercomment     AGG-64
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.2130 0.2455 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni -3.0029 0.5091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           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                   19.6897(2)
_cell_length_b                   18.2605(2)
_cell_length_c                   40.6637(4)
_cell_angle_alpha                90
_cell_angle_beta                 100.0440(10)
_cell_angle_gamma                90
_cell_volume                     14396.3(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    47860
_cell_measurement_temperature    100.01(11)
_cell_measurement_theta_max      75.3980
_cell_measurement_theta_min      2.6450
_shelx_estimated_absorpt_T_max   0.865
_shelx_estimated_absorpt_T_min   0.690
_exptl_absorpt_coefficient_mu    1.469
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.177
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.102a (Rigaku Oxford Diffraction, 2023)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.086
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             5064
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
12 2 -12 0.0803
2 -10 13 0.0973
-10 -5 15 0.0840
-2 10 -12 0.0281
-5 5 23 0.0302
2 -6 -23 0.0527

_exptl_crystal_size_max          0.273
_exptl_crystal_size_mid          0.128
_exptl_crystal_size_min          0.102
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
12.0767 1.9782 -11.6824 -0.0448 -0.1957 0.9796
1.5696 -10.0959 12.6313 0.2338 0.9718 0.0294
-10.0591 -5.2732 14.6857 0.1212 0.5122 -0.8503
-1.9214 10.0850 -12.3548 -0.2336 -0.9706 -0.0575
-4.6000 5.3938 22.8770 0.8400 -0.2009 -0.5040
1.7602 -5.9601 -22.8452 -0.9298 0.2230 0.2928

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0564
_diffrn_reflns_av_unetI/netI     0.0328
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.935
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       51
_diffrn_reflns_limit_l_min       -51
_diffrn_reflns_number            170067
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.935
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.476
_diffrn_reflns_theta_min         2.700
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(11)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.935
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -117.00 -68.00   0.50    2.50    --  -45.70-134.00  74.00   98
  2  ω    -92.00 -18.00   0.50    2.50    --  -45.70 134.00 -38.00  148
  3  ω    -92.00 -18.00   0.50    2.50    --  -45.70 134.00 141.00  148
  4  ω   -117.00 -68.00   0.50    2.50    --  -45.70-134.00-105.00   98
  5  ω     39.00  99.00   0.50    2.50    --   45.70-134.00-105.00  120
  6  ω     39.00  99.00   0.50    2.50    --   45.70-134.00  74.00  120
  7  ω   -161.00 -68.00   0.50   10.00    --  -93.75-134.00-105.00  186
  8  ω    -92.00 -22.00   0.50   10.00    --  -93.75 134.00 141.00  140
  9  ω   -161.00 -68.00   0.50   10.00    --  -93.75-134.00  74.00  186
 10  ω    -92.00 -22.00   0.50   10.00    --  -93.75 134.00 -38.00  140
 11  ω     89.00 178.00   0.50   10.00    --  107.11 134.00 141.00  178
 12  ω     39.00 118.00   0.50   10.00    --  107.11-134.00  74.00  158
 13  ω     39.00 118.00   0.50   10.00    --  107.11-134.00-105.00  158
 14  ω     89.00 178.00   0.50   10.00    --  107.11 134.00 -38.00  178
 15  ω   -118.00 -83.00   0.50    2.50    --  -45.70 -57.00 120.00   70
 16  ω   -118.00 -83.00   0.50    2.50    --  -45.70 -57.00-120.00   70
 17  ω   -118.00 -83.00   0.50    2.50    --  -45.70 -57.00 -30.00   70
 18  ω   -118.00 -83.00   0.50    2.50    --  -45.70 -57.00-150.00   70
 19  ω   -118.00 -83.00   0.50    2.50    --  -45.70 -57.00  90.00   70
 20  ω   -167.00 -83.00   0.50   10.00    --  -93.75 -57.00 -31.69  168
 21  ω    -71.00 -20.00   0.50   10.00    --  -93.75  61.00-180.00  102
 22  ω   -167.00 -83.00   0.50   10.00    --  -93.75 -57.00 -99.26  168
 23  ω    -85.00 -23.00   0.50   10.00    --  -93.75 125.00-180.00  124
 24  ω    -51.00 -20.00   0.50   10.00    --  -93.75  45.00 -30.00   62
 25  ω   -167.00-101.00   0.50   10.00    --  -93.75 -77.00-180.00  132
 26  ω     34.00  71.00   0.50   10.00    --  107.11 -61.00 -30.00   74
 27  ω     36.00 107.00   0.50   10.00    --  107.11-101.00 150.56  142
 28  ω     35.00  68.00   0.50   10.00    --  107.11 -61.00-150.00   66
 29  ω     38.00  68.00   0.50   10.00    --  107.11 -61.00 -90.00   60
 30  ω     46.00 101.00   0.50   10.00    --  107.11 -77.00 -90.00  110
 31  ω     35.00 102.00   0.50   10.00    --  107.11 -94.00 -90.00  134
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0268340000
_diffrn_orient_matrix_UB_12      0.0260254000
_diffrn_orient_matrix_UB_13      0.0359787000
_diffrn_orient_matrix_UB_21      0.0083511000
_diffrn_orient_matrix_UB_22      -0.0801933000
_diffrn_orient_matrix_UB_23      0.0118040000
_diffrn_orient_matrix_UB_31      0.0743338000
_diffrn_orient_matrix_UB_32      -0.0001714000
_diffrn_orient_matrix_UB_33      -0.0070428000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                23455
_reflns_number_total             28267
_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 1.171.42.102a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.102a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.102a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.202
_refine_diff_density_min         -0.611
_refine_diff_density_rms         0.080
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1453
_refine_ls_number_reflns         28267
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0856
_refine_ls_R_factor_gt           0.0737
_refine_ls_restrained_S_all      1.068
_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)+(0.0586P)²+45.6424P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1798
_refine_ls_wR_factor_ref         0.1877
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C127-C128
 1.5 with sigma of 0.02
3.a Ternary CH refined with riding coordinates:
 C95(H95), C112(H112), C107(H107), C100(H100)
3.b Secondary CH2 refined with riding coordinates:
 C115(H11O,H11P), C118(H11Q,H11R), C116(H11S,H11T), C121(H12A,H12B), C117(H11U,
 H11V), C122(H12C,H12D), C119(H11M,H11N), C120(H12E,H12F), C130(H13A,H13B),
 C129(H12O,H12P), C126(H12G,H12H), C123(H12I,H12J), C127(H12Q,H12R), C125(H12K,
 H12L), C128(H12S,H12T), C124(H12M,H12N)
3.c Aromatic/amide H refined with riding coordinates:
 C75(H75), C11(H11), C53(H53), C78(H78), C48(H48), C85(H85), C8(H8), C26(H26),
 C56(H56), C51(H51), C31(H31), C50(H50), C5(H5), C83(H83), C23(H23), C54(H54),
 C9(H9), C82(H82), C21(H21), C25(H25), C33(H33), C17(H17), C34(H34), C4(H4),
 C77(H77), C6(H6), C76(H76), C63(H63), C3(H3), C24(H24), C67(H67), C49(H49),
 C66(H66), C64(H64), C65(H65), C19(H19), C20(H20), C18(H18)
3.d Idealised Me refined as rotating group:
 C41(H41A,H41B,H41C), C68(H68A,H68B,H68C), C28(H28A,H28B,H28C), C80(H80A,H80B,
 H80C), C43(H43A,H43B,H43C), C39(H39A,H39B,H39C), C40(H40A,H40B,H40C), C42(H42A,
 H42B,H42C), C99(H99A,H99B,H99C), C59(H59A,H59B,H59C), C69(H69A,H69B,H69C),
 C111(H11A,H11B,H11C), C98(H98A,H98B,H98C), C97(H97A,H97B,H97C), C70(H70A,H70B,
 H70C), C96(H96A,H96B,H96C), C110(H11D,H11E,H11F), C45(H45A,H45B,H45C),
 C89(H89A,H89B,H89C), C72(H72A,H72B,H72C), C90(H90A,H90B,H90C), C113(H11G,H11H,
 H11I), C108(H10A,H10B,H10C), C94(H94A,H94B,H94C), C36(H36A,H36B,H36C),
 C114(H11J,H11K,H11L), C37(H37A,H37B,H37C), C106(H10D,H10E,H10F), C71(H71A,H71B,
 H71C), C88(H88A,H88B,H88C), C44(H44A,H44B,H44C), C14(H14A,H14B,H14C), C60(H60A,
 H60B,H60C), C61(H61A,H61B,H61C), C109(H10G,H10H,H10I), C101(H10J,H10K,H10L),
 C38(H38A,H38B,H38C), C102(H10M,H10N,H10O), C73(H73A,H73B,H73C), C15(H15A,H15B,
 H15C)
;
_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
Ni2 Ni 0.40215(3) 0.72280(3) 0.33990(2) 0.02580(14) Uani 1 1 d . . . . .
Ni1 Ni 0.83995(3) 0.72006(3) 0.16214(2) 0.02414(13) Uani 1 1 d . . . . .
P1 P 0.74759(4) 0.74499(5) 0.12813(2) 0.02245(17) Uani 1 1 d . . . . .
P4 P 0.33281(4) 0.74718(5) 0.37321(2) 0.02335(17) Uani 1 1 d . . . . .
P2 P 0.86570(4) 0.60616(5) 0.15769(2) 0.02694(19) Uani 1 1 d . . . . .
P5 P 0.43082(4) 0.60844(5) 0.34336(2) 0.02854(19) Uani 1 1 d . . . . .
P3 P 0.92079(4) 0.79543(5) 0.15444(2) 0.02910(19) Uani 1 1 d . . . . .
P6 P 0.48878(5) 0.79754(5) 0.34946(3) 0.0330(2) Uani 1 1 d . . . . .
Al1 Al 0.76028(5) 0.74471(5) 0.19698(2) 0.0227(2) Uani 1 1 d . . . . .
Al2 Al 0.29781(5) 0.74520(5) 0.30419(3) 0.0238(2) Uani 1 1 d . . . . .
O1 O 0.75225(12) 0.72653(13) 0.23980(6) 0.0267(5) Uani 1 1 d . . . . .
O3 O 0.25980(12) 0.72617(13) 0.26139(6) 0.0273(5) Uani 1 1 d . . . . .
O4 O 0.36170(12) 0.96078(14) 0.31389(7) 0.0320(6) Uani 1 1 d . . . . .
O2 O 0.81783(13) 0.96123(14) 0.18653(6) 0.0320(6) Uani 1 1 d . . . . .
N2 N 0.73260(14) 0.84413(15) 0.19050(7) 0.0238(6) Uani 1 1 d . . . . .
N3 N 0.22797(14) 0.68463(16) 0.31763(7) 0.0249(6) Uani 1 1 d . . . . .
N1 N 0.68006(14) 0.68506(16) 0.18356(7) 0.0248(6) Uani 1 1 d . . . . .
N4 N 0.27262(14) 0.84417(15) 0.31001(7) 0.0246(6) Uani 1 1 d . . . . .
N8 N 0.37853(15) 0.72150(18) 0.18445(8) 0.0329(7) Uani 1 1 d . . . . .
N5 N 0.92453(14) 0.71958(17) 0.31678(8) 0.0307(7) Uani 1 1 d . . . . .
N6 N 0.99791(15) 0.80839(18) 0.31719(8) 0.0337(7) Uani 1 1 d . . . . .
N7 N 0.45191(15) 0.81052(17) 0.18539(8) 0.0326(7) Uani 1 1 d . . . . .
C74 C 0.26773(17) 0.89624(18) 0.28356(9) 0.0247(7) Uani 1 1 d . . . . .
C79 C 0.31378(17) 0.95583(19) 0.28501(9) 0.0268(7) Uani 1 1 d . . . . .
C7 C 0.65755(16) 0.64950(19) 0.15328(8) 0.0249(7) Uani 1 1 d . . . . .
C29 C 0.69686(16) 0.86868(19) 0.15997(9) 0.0255(7) Uani 1 1 d . . . . .
C75 C 0.21847(18) 0.8889(2) 0.25478(9) 0.0292(7) Uani 1 1 d . . . . .
H75 H 0.186899 0.849210 0.253089 0.035 Uiso 1 1 calc R U . . .
C1 C 0.64587(17) 0.67977(18) 0.21107(8) 0.0249(7) Uani 1 1 d . . . . .
C30 C 0.69373(16) 0.82634(18) 0.13035(9) 0.0239(7) Uani 1 1 d . . . . .
C11 C 0.65215(17) 0.6442(2) 0.09305(9) 0.0273(7) Uani 1 1 d . . . . .
H11 H 0.665685 0.663852 0.073558 0.033 Uiso 1 1 calc R U . . .
C53 C 0.18711(17) 0.5871(2) 0.35142(9) 0.0277(7) Uani 1 1 d . . . . .
H53 H 0.161612 0.565048 0.331942 0.033 Uiso 1 1 calc R U . . .
C2 C 0.68756(17) 0.70450(19) 0.24147(9) 0.0265(7) Uani 1 1 d . . . . .
C47 C 0.19370(18) 0.70339(19) 0.25966(9) 0.0276(7) Uani 1 1 d . . . . .
C52 C 0.22710(17) 0.64924(19) 0.34795(9) 0.0257(7) Uani 1 1 d . . . . .
C78 C 0.30988(18) 1.0051(2) 0.25886(10) 0.0312(8) Uani 1 1 d . . . . .
H78 H 0.341514 1.044783 0.260269 0.037 Uiso 1 1 calc R U . . .
C22 C 0.74624(16) 0.89671(18) 0.21687(9) 0.0241(7) Uani 1 1 d . . . . .
C48 C 0.14613(19) 0.70616(19) 0.23024(9) 0.0306(8) Uani 1 1 d . . . . .
H48 H 0.159674 0.723192 0.210274 0.037 Uiso 1 1 calc R U . . .
C86 C 0.27620(17) 0.82772(18) 0.37025(9) 0.0252(7) Uani 1 1 d . . . . .
C85 C 0.25007(16) 0.84877(19) 0.39869(9) 0.0253(7) Uani 1 1 d . . . . .
H85 H 0.257153 0.816757 0.417395 0.030 Uiso 1 1 calc R U . . .
C8 C 0.61427(17) 0.5878(2) 0.14979(9) 0.0277(7) Uani 1 1 d . . . . .
H8 H 0.601965 0.566270 0.169192 0.033 Uiso 1 1 calc R U . . .
C27 C 0.79085(17) 0.95629(19) 0.21525(9) 0.0265(7) Uani 1 1 d . . . . .
C81 C 0.25909(16) 0.86946(19) 0.34032(9) 0.0248(7) Uani 1 1 d . . . . .
C26 C 0.80474(17) 1.0065(2) 0.24140(9) 0.0292(7) Uani 1 1 d . . . . .
H26 H 0.834787 1.046585 0.239964 0.035 Uiso 1 1 calc R U . . .
C84 C 0.21427(17) 0.9139(2) 0.40129(9) 0.0284(7) Uani 1 1 d . . . . .
C62 C 0.38447(17) 0.7548(2) 0.41590(9) 0.0271(7) Uani 1 1 d . . . . .
C56 C 0.26312(18) 0.6457(2) 0.40814(9) 0.0279(7) Uani 1 1 d . . . . .
H56 H 0.289996 0.666036 0.427687 0.033 Uiso 1 1 calc R U . . .
C51 C 0.10565(18) 0.6574(2) 0.28901(9) 0.0292(7) Uani 1 1 d . . . . .
H51 H 0.090974 0.641120 0.308818 0.035 Uiso 1 1 calc R U . . .
C31 C 0.64712(16) 0.8471(2) 0.10149(9) 0.0267(7) Uani 1 1 d . . . . .
H31 H 0.641827 0.815403 0.082678 0.032 Uiso 1 1 calc R U . . .
C32 C 0.60833(18) 0.9114(2) 0.09898(9) 0.0291(7) Uani 1 1 d . . . . .
C46 C 0.17463(17) 0.67850(18) 0.29004(9) 0.0257(7) Uani 1 1 d . . . . .
C57 C 0.26949(16) 0.67564(19) 0.37757(9) 0.0253(7) Uani 1 1 d . . . . .
C50 C 0.05856(18) 0.6603(2) 0.25914(10) 0.0328(8) Uani 1 1 d . . . . .
H50 H 0.012164 0.645797 0.258941 0.039 Uiso 1 1 calc R U . . .
C5 C 0.55197(18) 0.6629(2) 0.24192(9) 0.0318(8) Uani 1 1 d . . . . .
H5 H 0.505493 0.649130 0.242064 0.038 Uiso 1 1 calc R U . . .
C83 C 0.20255(18) 0.9572(2) 0.37247(9) 0.0305(8) Uani 1 1 d . . . . .
H83 H 0.179817 1.002906 0.373130 0.037 Uiso 1 1 calc R U . . .
C55 C 0.21937(18) 0.5874(2) 0.41181(9) 0.0297(7) Uani 1 1 d . . . . .
C16 C 0.76996(17) 0.7503(2) 0.08578(9) 0.0267(7) Uani 1 1 d . . . . .
C23 C 0.71695(18) 0.8898(2) 0.24541(9) 0.0294(7) Uani 1 1 d . . . . .
H23 H 0.686393 0.850147 0.246992 0.035 Uiso 1 1 calc R U . . .
C54 C 0.18351(18) 0.5566(2) 0.38243(9) 0.0318(8) Uani 1 1 d . . . . .
H54 H 0.156204 0.514086 0.383623 0.038 Uiso 1 1 calc R U . . .
C93 C 1.02776(18) 0.7580(2) 0.34075(10) 0.0331(8) Uani 1 1 d . . . . .
C9 C 0.58899(18) 0.5574(2) 0.11880(9) 0.0314(8) Uani 1 1 d . . . . .
H9 H 0.559700 0.515791 0.117582 0.038 Uiso 1 1 calc R U . . .
C10 C 0.60534(18) 0.5862(2) 0.08935(9) 0.0311(8) Uani 1 1 d . . . . .
C82 C 0.22292(18) 0.9357(2) 0.34308(9) 0.0289(7) Uani 1 1 d . . . . .
H82 H 0.212289 0.966420 0.324024 0.035 Uiso 1 1 calc R U . . .
C21 C 0.79569(17) 0.6875(2) 0.07239(9) 0.0292(7) Uani 1 1 d . . . . .
H21 H 0.795541 0.642226 0.083889 0.035 Uiso 1 1 calc R U . . .
C25 C 0.77443(19) 0.9976(2) 0.26962(10) 0.0330(8) Uani 1 1 d . . . . .
H25 H 0.783627 1.031826 0.287424 0.040 Uiso 1 1 calc R U . . .
C33 C 0.61638(18) 0.9544(2) 0.12771(9) 0.0310(8) Uani 1 1 d . . . . .
H33 H 0.592167 0.999552 0.126995 0.037 Uiso 1 1 calc R U . . .
C17 C 0.77182(18) 0.8161(2) 0.06828(9) 0.0310(8) Uani 1 1 d . . . . .
H17 H 0.754552 0.859734 0.076541 0.037 Uiso 1 1 calc R U . . .
C34 C 0.65806(18) 0.9341(2) 0.15708(9) 0.0295(7) Uani 1 1 d . . . . .
H34 H 0.660801 0.965092 0.176023 0.035 Uiso 1 1 calc R U . . .
C92 C 0.98252(18) 0.7026(2) 0.34078(9) 0.0320(8) Uani 1 1 d . . . . .
C12 C 0.68001(16) 0.67462(19) 0.12371(9) 0.0252(7) Uani 1 1 d . . . . .
C4 C 0.59265(19) 0.6860(2) 0.27105(9) 0.0318(8) Uani 1 1 d . . . . .
H4 H 0.574667 0.687151 0.291263 0.038 Uiso 1 1 calc R U . . .
C77 C 0.2594(2) 0.9965(2) 0.23044(10) 0.0350(8) Uani 1 1 d . . . . .
H77 H 0.256285 1.030628 0.212611 0.042 Uiso 1 1 calc R U . . .
C6 C 0.57795(18) 0.6594(2) 0.21223(9) 0.0286(7) Uani 1 1 d . . . . .
H6 H 0.549014 0.642911 0.192453 0.034 Uiso 1 1 calc R U . . .
C105 C 0.41899(19) 0.7061(2) 0.16030(10) 0.0326(8) Uani 1 1 d . . . . .
C76 C 0.2141(2) 0.9385(2) 0.22821(10) 0.0340(8) Uani 1 1 d . . . . .
H76 H 0.180050 0.932153 0.208773 0.041 Uiso 1 1 calc R U . . .
C63 C 0.39545(18) 0.8201(2) 0.43408(9) 0.0311(8) Uani 1 1 d . . . . .
H63 H 0.370655 0.862865 0.425923 0.037 Uiso 1 1 calc R U . . .
C3 C 0.66075(19) 0.70799(19) 0.27077(9) 0.0299(7) Uani 1 1 d . . . . .
H3 H 0.688601 0.725288 0.290705 0.036 Uiso 1 1 calc R U . . .
C24 C 0.73110(19) 0.9392(2) 0.27176(9) 0.0328(8) Uani 1 1 d . . . . .
H24 H 0.710967 0.932683 0.291153 0.039 Uiso 1 1 calc R U . . .
C67 C 0.42225(18) 0.6930(2) 0.42882(10) 0.0316(8) Uani 1 1 d . . . . .
H67 H 0.415743 0.648063 0.416937 0.038 Uiso 1 1 calc R U . . .
C41 C 0.9067(2) 0.5609(2) 0.19633(10) 0.0350(8) Uani 1 1 d . . . . .
H41A H 0.948780 0.587383 0.205919 0.053 Uiso 1 1 calc R U . . .
H41B H 0.918447 0.510357 0.191388 0.053 Uiso 1 1 calc R U . . .
H41C H 0.874796 0.560618 0.212324 0.053 Uiso 1 1 calc R U . . .
C49 C 0.07779(18) 0.6837(2) 0.23002(9) 0.0315(8) Uani 1 1 d . . . . .
H49 H 0.045122 0.684666 0.209856 0.038 Uiso 1 1 calc R U . . .
C91 C 0.93525(19) 0.7835(2) 0.30265(10) 0.0330(8) Uani 1 1 d . . . . .
C104 C 0.46473(18) 0.7619(2) 0.16107(10) 0.0325(8) Uani 1 1 d . . . . .
C68 C 0.3732(2) 0.5392(2) 0.35648(10) 0.0356(8) Uani 1 1 d . . . . .
H68A H 0.364854 0.550959 0.378944 0.053 Uiso 1 1 calc R U . . .
H68B H 0.394842 0.490859 0.356656 0.053 Uiso 1 1 calc R U . . .
H68C H 0.329349 0.539014 0.340824 0.053 Uiso 1 1 calc R U . . .
C103 C 0.39960(18) 0.7851(2) 0.19928(10) 0.0332(8) Uani 1 1 d . . . . .
C28 C 0.8624(2) 1.0222(2) 0.18391(11) 0.0400(9) Uani 1 1 d . . . . .
H28A H 0.878395 1.020223 0.162404 0.060 Uiso 1 1 calc R U . . .
H28B H 0.902233 1.020144 0.202095 0.060 Uiso 1 1 calc R U . . .
H28C H 0.837164 1.067982 0.185425 0.060 Uiso 1 1 calc R U . . .
C95 C 0.86104(18) 0.6753(2) 0.30585(10) 0.0355(8) Uani 1 1 d . . . . .
H95 H 0.827598 0.708249 0.291571 0.043 Uiso 1 1 calc R U . . .
C80 C 0.4085(2) 1.0210(2) 0.31641(11) 0.0404(9) Uani 1 1 d . . . . .
H80A H 0.436533 1.017355 0.298782 0.061 Uiso 1 1 calc R U . . .
H80B H 0.438697 1.020106 0.338287 0.061 Uiso 1 1 calc R U . . .
H80C H 0.382473 1.067029 0.313886 0.061 Uiso 1 1 calc R U . . .
C43 C 0.96380(19) 0.8410(2) 0.19246(10) 0.0372(9) Uani 1 1 d . . . . .
H43A H 0.930091 0.870080 0.201929 0.056 Uiso 1 1 calc R U . . .
H43B H 1.000160 0.873182 0.187091 0.056 Uiso 1 1 calc R U . . .
H43C H 0.984213 0.804098 0.208736 0.056 Uiso 1 1 calc R U . . .
C35 C 0.56058(18) 0.9317(2) 0.06621(9) 0.0333(8) Uani 1 1 d . . . . .
C39 C 0.79945(19) 0.5366(2) 0.14342(10) 0.0339(8) Uani 1 1 d . . . . .
H39A H 0.765311 0.536308 0.158303 0.051 Uiso 1 1 calc R U . . .
H39B H 0.821213 0.488260 0.143714 0.051 Uiso 1 1 calc R U . . .
H39C H 0.776570 0.548126 0.120629 0.051 Uiso 1 1 calc R U . . .
C112 C 0.3226(2) 0.6765(2) 0.19475(11) 0.0389(9) Uani 1 1 d . . . . .
H112 H 0.300796 0.707650 0.210279 0.047 Uiso 1 1 calc R U . . .
C66 C 0.4688(2) 0.6961(2) 0.45848(11) 0.0400(9) Uani 1 1 d . . . . .
H66 H 0.494221 0.653643 0.466558 0.048 Uiso 1 1 calc R U . . .
C58 C 0.2109(2) 0.5626(2) 0.44696(10) 0.0390(9) Uani 1 1 d . . . . .
C40 C 0.92819(19) 0.5821(2) 0.13061(10) 0.0358(8) Uani 1 1 d . . . . .
H40A H 0.911795 0.600681 0.108009 0.054 Uiso 1 1 calc R U . . .
H40B H 0.933034 0.528776 0.129894 0.054 Uiso 1 1 calc R U . . .
H40C H 0.973010 0.604173 0.139532 0.054 Uiso 1 1 calc R U . . .
C87 C 0.1913(2) 0.9347(2) 0.43424(10) 0.0351(8) Uani 1 1 d . . . . .
C64 C 0.4422(2) 0.8231(2) 0.46396(10) 0.0403(9) Uani 1 1 d . . . . .
H64 H 0.449383 0.868014 0.475843 0.048 Uiso 1 1 calc R U . . .
C42 C 0.9970(2) 0.7663(2) 0.13699(12) 0.0423(10) Uani 1 1 d . . . . .
H42A H 1.022018 0.728390 0.151290 0.063 Uiso 1 1 calc R U . . .
H42B H 1.027379 0.808466 0.135955 0.063 Uiso 1 1 calc R U . . .
H42C H 0.982084 0.746655 0.114466 0.063 Uiso 1 1 calc R U . . .
C99 C 1.0983(2) 0.7672(3) 0.36096(12) 0.0469(11) Uani 1 1 d . . . . .
H99A H 1.108226 0.726282 0.376669 0.070 Uiso 1 1 calc R U . . .
H99B H 1.100489 0.813338 0.373386 0.070 Uiso 1 1 calc R U . . .
H99C H 1.132416 0.767926 0.346061 0.070 Uiso 1 1 calc R U . . .
C59 C 0.2818(2) 0.5427(2) 0.46736(10) 0.0419(10) Uani 1 1 d . . . . .
H59A H 0.312874 0.584810 0.468072 0.063 Uiso 1 1 calc R U . . .
H59B H 0.301118 0.501104 0.456857 0.063 Uiso 1 1 calc R U . . .
H59C H 0.276580 0.529458 0.490138 0.063 Uiso 1 1 calc R U . . .
C69 C 0.5118(2) 0.5820(2) 0.37047(11) 0.0392(9) Uani 1 1 d . . . . .
H69A H 0.550723 0.605431 0.362500 0.059 Uiso 1 1 calc R U . . .
H69B H 0.517201 0.528687 0.369949 0.059 Uiso 1 1 calc R U . . .
H69C H 0.510807 0.597817 0.393406 0.059 Uiso 1 1 calc R U . . .
C111 C 0.4123(2) 0.6394(2) 0.13871(11) 0.0408(9) Uani 1 1 d . . . . .
H11A H 0.370054 0.642769 0.122025 0.061 Uiso 1 1 calc R U . . .
H11B H 0.410342 0.595820 0.152545 0.061 Uiso 1 1 calc R U . . .
H11C H 0.452283 0.636000 0.127392 0.061 Uiso 1 1 calc R U . . .
C98 C 0.9902(2) 0.6340(2) 0.36105(11) 0.0405(9) Uani 1 1 d . . . . .
H98A H 1.038229 0.629076 0.372351 0.061 Uiso 1 1 calc R U . . .
H98B H 0.977696 0.591788 0.346371 0.061 Uiso 1 1 calc R U . . .
H98C H 0.959898 0.636141 0.377733 0.061 Uiso 1 1 calc R U . . .
C97 C 0.8264(2) 0.6519(3) 0.33486(11) 0.0434(10) Uani 1 1 d . . . . .
H97A H 0.780550 0.632003 0.326165 0.065 Uiso 1 1 calc R U . . .
H97B H 0.821816 0.694445 0.349027 0.065 Uiso 1 1 calc R U . . .
H97C H 0.854454 0.614379 0.348046 0.065 Uiso 1 1 calc R U . . .
C70 C 0.4440(2) 0.5651(2) 0.30426(10) 0.0368(9) Uani 1 1 d . . . . .
H70A H 0.400596 0.565374 0.288270 0.055 Uiso 1 1 calc R U . . .
H70B H 0.459378 0.514408 0.308712 0.055 Uiso 1 1 calc R U . . .
H70C H 0.479171 0.592221 0.294931 0.055 Uiso 1 1 calc R U . . .
C107 C 0.4916(2) 0.8796(2) 0.19325(12) 0.0461(11) Uani 1 1 d . . . . .
H107 H 0.527396 0.877169 0.178585 0.055 Uiso 1 1 calc R U . . .
C65 C 0.4785(2) 0.7612(3) 0.47657(11) 0.0429(10) Uani 1 1 d . . . . .
H65 H 0.509593 0.763155 0.497243 0.051 Uiso 1 1 calc R U . . .
C19 C 0.8228(2) 0.7558(3) 0.02583(10) 0.0414(10) Uani 1 1 d . . . . .
H19 H 0.840159 0.757578 0.005473 0.050 Uiso 1 1 calc R U . . .
C20 C 0.8213(2) 0.6899(2) 0.04278(10) 0.0375(9) Uani 1 1 d . . . . .
H20 H 0.837917 0.646470 0.034053 0.045 Uiso 1 1 calc R U . . .
C96 C 0.8748(2) 0.6127(3) 0.28375(13) 0.0516(12) Uani 1 1 d . . . . .
H96A H 0.907493 0.578502 0.296639 0.077 Uiso 1 1 calc R U . . .
H96B H 0.894344 0.631692 0.264886 0.077 Uiso 1 1 calc R U . . .
H96C H 0.831489 0.587060 0.275358 0.077 Uiso 1 1 calc R U . . .
C110 C 0.5213(2) 0.7725(3) 0.14139(12) 0.0440(10) Uani 1 1 d . . . . .
H11D H 0.565845 0.772727 0.156540 0.066 Uiso 1 1 calc R U . . .
H11E H 0.514785 0.819320 0.129461 0.066 Uiso 1 1 calc R U . . .
H11F H 0.520378 0.732502 0.125267 0.066 Uiso 1 1 calc R U . . .
C18 C 0.7990(2) 0.8180(2) 0.03873(10) 0.0396(9) Uani 1 1 d . . . . .
H18 H 0.800899 0.863258 0.027405 0.048 Uiso 1 1 calc R U . . .
C45 C 0.8973(2) 0.8754(2) 0.12805(11) 0.0385(9) Uani 1 1 d . . . . .
H45A H 0.884802 0.859822 0.104708 0.058 Uiso 1 1 calc R U . . .
H45B H 0.936539 0.909108 0.130302 0.058 Uiso 1 1 calc R U . . .
H45C H 0.857912 0.900142 0.134943 0.058 Uiso 1 1 calc R U . . .
C13 C 0.5740(2) 0.5590(2) 0.05436(10) 0.0383(9) Uani 1 1 d . . . . .
C89 C 0.1348(2) 0.8826(2) 0.44100(11) 0.0435(10) Uani 1 1 d . . . . .
H89A H 0.121003 0.895348 0.462299 0.065 Uiso 1 1 calc R U . . .
H89B H 0.152193 0.832178 0.442064 0.065 Uiso 1 1 calc R U . . .
H89C H 0.094838 0.886631 0.422969 0.065 Uiso 1 1 calc R U . . .
C72 C 0.5078(2) 0.8442(2) 0.31210(11) 0.0422(10) Uani 1 1 d . . . . .
H72A H 0.517370 0.807679 0.295851 0.063 Uiso 1 1 calc R U . . .
H72B H 0.548120 0.875901 0.318330 0.063 Uiso 1 1 calc R U . . .
H72C H 0.467974 0.873878 0.302190 0.063 Uiso 1 1 calc R U . . .
C90 C 0.1644(3) 1.0132(2) 0.43321(11) 0.0465(10) Uani 1 1 d . . . . .
H90A H 0.124123 1.017750 0.415412 0.070 Uiso 1 1 calc R U . . .
H90B H 0.200636 1.046758 0.428826 0.070 Uiso 1 1 calc R U . . .
H90C H 0.151294 1.025362 0.454711 0.070 Uiso 1 1 calc R U . . .
C113 C 0.2660(2) 0.6580(2) 0.16563(12) 0.0436(10) Uani 1 1 d . . . . .
H11G H 0.282890 0.621091 0.151523 0.065 Uiso 1 1 calc R U . . .
H11H H 0.252718 0.702295 0.152463 0.065 Uiso 1 1 calc R U . . .
H11I H 0.225931 0.638697 0.174078 0.065 Uiso 1 1 calc R U . . .
C108 C 0.4507(2) 0.9457(2) 0.18094(14) 0.0546(12) Uani 1 1 d . . . . .
H10A H 0.412952 0.951931 0.193558 0.082 Uiso 1 1 calc R U . . .
H10B H 0.431549 0.939727 0.157179 0.082 Uiso 1 1 calc R U . . .
H10C H 0.480532 0.988999 0.183983 0.082 Uiso 1 1 calc R U . . .
C94 C 0.8869(2) 0.8211(2) 0.27602(11) 0.0402(9) Uani 1 1 d . . . . .
H94A H 0.887942 0.797060 0.254562 0.060 Uiso 1 1 calc R U . . .
H94B H 0.900654 0.872455 0.274761 0.060 Uiso 1 1 calc R U . . .
H94C H 0.840089 0.818637 0.281088 0.060 Uiso 1 1 calc R U . . .
C100 C 1.0339(2) 0.8769(2) 0.31017(13) 0.0490(11) Uani 1 1 d . . . . .
H100 H 1.079714 0.872988 0.325171 0.059 Uiso 1 1 calc R U . . .
O6 O 0.1623(3) 0.6306(4) 0.08078(14) 0.1085(18) Uani 1 1 d . . . . .
C36 C 0.5353(3) 1.0110(3) 0.06678(12) 0.0540(12) Uani 1 1 d . . . . .
H36A H 0.506522 1.022828 0.045258 0.081 Uiso 1 1 calc R U . . .
H36B H 0.575067 1.044114 0.070780 0.081 Uiso 1 1 calc R U . . .
H36C H 0.508171 1.016796 0.084652 0.081 Uiso 1 1 calc R U . . .
O5 O 0.3149(3) 0.8517(3) 0.13314(15) 0.120(2) Uani 1 1 d . . . . .
O7 O 0.5205(3) 0.5156(3) 0.45440(14) 0.0992(15) Uani 1 1 d . . . . .
C114 C 0.3516(2) 0.6106(3) 0.21452(13) 0.0577(14) Uani 1 1 d . . . . .
H11J H 0.314172 0.583504 0.222043 0.087 Uiso 1 1 calc R U . . .
H11K H 0.385040 0.626450 0.233961 0.087 Uiso 1 1 calc R U . . .
H11L H 0.374624 0.578773 0.200435 0.087 Uiso 1 1 calc R U . . .
C37 C 0.4978(2) 0.8807(3) 0.06051(12) 0.0485(11) Uani 1 1 d . . . . .
H37A H 0.472187 0.885953 0.079009 0.073 Uiso 1 1 calc R U . . .
H37B H 0.513192 0.829874 0.059398 0.073 Uiso 1 1 calc R U . . .
H37C H 0.467716 0.893659 0.039487 0.073 Uiso 1 1 calc R U . . .
C106 C 0.3703(2) 0.8209(2) 0.22645(11) 0.0431(10) Uani 1 1 d . . . . .
H10D H 0.320060 0.814792 0.222309 0.065 Uiso 1 1 calc R U . . .
H10E H 0.381546 0.873254 0.227071 0.065 Uiso 1 1 calc R U . . .
H10F H 0.389857 0.798448 0.247889 0.065 Uiso 1 1 calc R U . . .
C71 C 0.4839(3) 0.8765(2) 0.37638(12) 0.0498(11) Uani 1 1 d . . . . .
H71A H 0.439349 0.900927 0.369734 0.075 Uiso 1 1 calc R U . . .
H71B H 0.521220 0.910722 0.374250 0.075 Uiso 1 1 calc R U . . .
H71C H 0.488602 0.860150 0.399624 0.075 Uiso 1 1 calc R U . . .
C88 C 0.2530(2) 0.9299(3) 0.46310(10) 0.0472(11) Uani 1 1 d . . . . .
H88A H 0.237955 0.942654 0.484112 0.071 Uiso 1 1 calc R U . . .
H88B H 0.289031 0.963982 0.459030 0.071 Uiso 1 1 calc R U . . .
H88C H 0.271296 0.879833 0.464560 0.071 Uiso 1 1 calc R U . . .
C44 C 0.5269(3) 0.4932(3) 0.05558(12) 0.0601(14) Uani 1 1 d . . . . .
H44A H 0.553434 0.452774 0.067339 0.090 Uiso 1 1 calc R U . . .
H44B H 0.507451 0.477889 0.032780 0.090 Uiso 1 1 calc R U . . .
H44C H 0.489380 0.506685 0.067412 0.090 Uiso 1 1 calc R U . . .
C14 C 0.6318(2) 0.5348(3) 0.03603(11) 0.0494(11) Uani 1 1 d . . . . .
H14A H 0.663031 0.576022 0.034624 0.074 Uiso 1 1 calc R U . . .
H14B H 0.611878 0.518371 0.013458 0.074 Uiso 1 1 calc R U . . .
H14C H 0.657612 0.494401 0.048264 0.074 Uiso 1 1 calc R U . . .
C60 C 0.1790(2) 0.6259(3) 0.46390(11) 0.0529(12) Uani 1 1 d . . . . .
H60A H 0.172725 0.610759 0.486292 0.079 Uiso 1 1 calc R U . . .
H60B H 0.134232 0.638841 0.450591 0.079 Uiso 1 1 calc R U . . .
H60C H 0.209772 0.668439 0.465631 0.079 Uiso 1 1 calc R U . . .
C61 C 0.1640(3) 0.4957(3) 0.44607(12) 0.0574(13) Uani 1 1 d . . . . .
H61A H 0.183895 0.454812 0.435319 0.086 Uiso 1 1 calc R U . . .
H61B H 0.118297 0.507391 0.433402 0.086 Uiso 1 1 calc R U . . .
H61C H 0.159865 0.481876 0.468924 0.086 Uiso 1 1 calc R U . . .
C109 C 0.5327(3) 0.8816(3) 0.22729(15) 0.0674(16) Uani 1 1 d . . . . .
H10G H 0.569235 0.918407 0.228287 0.101 Uiso 1 1 calc R U . . .
H10H H 0.553503 0.833386 0.232864 0.101 Uiso 1 1 calc R U . . .
H10I H 0.502745 0.894216 0.243308 0.101 Uiso 1 1 calc R U . . .
C101 C 1.0025(3) 0.9431(2) 0.32271(15) 0.0571(13) Uani 1 1 d . . . . .
H10J H 1.029986 0.986302 0.319271 0.086 Uiso 1 1 calc R U . . .
H10K H 1.001589 0.937391 0.346591 0.086 Uiso 1 1 calc R U . . .
H10L H 0.955346 0.949278 0.310526 0.086 Uiso 1 1 calc R U . . .
C38 C 0.5995(2) 0.9239(3) 0.03679(11) 0.0537(12) Uani 1 1 d . . . . .
H38A H 0.569782 0.940279 0.016208 0.081 Uiso 1 1 calc R U . . .
H38B H 0.612107 0.872510 0.034461 0.081 Uiso 1 1 calc R U . . .
H38C H 0.641291 0.954007 0.040912 0.081 Uiso 1 1 calc R U . . .
C102 C 1.0515(3) 0.8791(3) 0.27685(15) 0.0688(17) Uani 1 1 d . . . . .
H10M H 1.009936 0.889358 0.260417 0.103 Uiso 1 1 calc R U . . .
H10N H 1.070742 0.831750 0.271806 0.103 Uiso 1 1 calc R U . . .
H10O H 1.085676 0.917711 0.275905 0.103 Uiso 1 1 calc R U . . .
O8 O 0.7334(4) 0.5257(3) 0.44811(17) 0.125(2) Uani 1 1 d . . . . .
C115 C 0.3015(3) 0.8135(3) 0.10295(15) 0.0693(15) Uani 1 1 d . . . . .
H11O H 0.308716 0.760381 0.106959 0.083 Uiso 1 1 calc R U . . .
H11P H 0.332871 0.830262 0.087933 0.083 Uiso 1 1 calc R U . . .
C73 C 0.5759(2) 0.7663(3) 0.36760(15) 0.0575(13) Uani 1 1 d . . . . .
H73A H 0.576452 0.749561 0.390536 0.086 Uiso 1 1 calc R U . . .
H73B H 0.608556 0.806916 0.367729 0.086 Uiso 1 1 calc R U . . .
H73C H 0.589301 0.725903 0.354225 0.086 Uiso 1 1 calc R U . . .
C118 C 0.2532(4) 0.8751(4) 0.14222(16) 0.083(2) Uani 1 1 d . . . . .
H11Q H 0.259092 0.923726 0.153153 0.099 Uiso 1 1 calc R U . . .
H11R H 0.237407 0.839834 0.157761 0.099 Uiso 1 1 calc R U . . .
C116 C 0.2283(3) 0.8281(4) 0.08745(17) 0.0769(17) Uani 1 1 d . . . . .
H11S H 0.225585 0.850117 0.065008 0.092 Uiso 1 1 calc R U . . .
H11T H 0.201037 0.782248 0.085339 0.092 Uiso 1 1 calc R U . . .
C121 C 0.0757(3) 0.5438(4) 0.07483(18) 0.0810(19) Uani 1 1 d . . . . .
H12A H 0.040907 0.524103 0.087396 0.097 Uiso 1 1 calc R U . . .
H12B H 0.089698 0.504648 0.060555 0.097 Uiso 1 1 calc R U . . .
C15 C 0.5331(3) 0.6210(3) 0.03526(14) 0.0746(18) Uani 1 1 d . . . . .
H15A H 0.495675 0.635736 0.046895 0.112 Uiso 1 1 calc R U . . .
H15B H 0.513621 0.604394 0.012668 0.112 Uiso 1 1 calc R U . . .
H15C H 0.563651 0.662873 0.033929 0.112 Uiso 1 1 calc R U . . .
C117 C 0.2027(4) 0.8793(5) 0.11017(17) 0.100(3) Uani 1 1 d . . . . .
H11U H 0.156000 0.864877 0.113718 0.120 Uiso 1 1 calc R U . . .
H11V H 0.200500 0.929646 0.101024 0.120 Uiso 1 1 calc R U . . .
C122 C 0.1354(3) 0.5742(5) 0.09742(18) 0.099(3) Uani 1 1 d . . . . .
H12C H 0.121022 0.592971 0.117994 0.119 Uiso 1 1 calc R U . . .
H12D H 0.170656 0.535690 0.103781 0.119 Uiso 1 1 calc R U . . .
C119 C 0.1015(4) 0.6680(4) 0.0641(2) 0.092(2) Uani 1 1 d . . . . .
H11M H 0.111476 0.694216 0.044141 0.111 Uiso 1 1 calc R U . . .
H11N H 0.085575 0.703986 0.079262 0.111 Uiso 1 1 calc R U . . .
C120 C 0.0482(3) 0.6110(4) 0.0542(2) 0.091(2) Uani 1 1 d . . . . .
H12E H 0.042677 0.600440 0.029961 0.110 Uiso 1 1 calc R U . . .
H12F H 0.003179 0.626675 0.059434 0.110 Uiso 1 1 calc R U . . .
C130 C 0.7242(5) 0.5336(4) 0.4125(2) 0.123(4) Uani 1 1 d . . . . .
H13A H 0.760315 0.505946 0.403553 0.147 Uiso 1 1 calc R U . . .
H13B H 0.678541 0.514542 0.401899 0.147 Uiso 1 1 calc R U . . .
C129 C 0.7291(5) 0.6070(5) 0.4058(2) 0.118(3) Uani 1 1 d . . . . .
H12O H 0.703741 0.619527 0.383331 0.142 Uiso 1 1 calc R U . . .
H12P H 0.777796 0.622575 0.407681 0.142 Uiso 1 1 calc R U . . .
C126 C 0.5628(5) 0.4522(5) 0.4549(2) 0.111(3) Uani 1 1 d . . . . .
H12G H 0.595370 0.448687 0.476338 0.134 Uiso 1 1 calc R U . . .
H12H H 0.589457 0.453697 0.436410 0.134 Uiso 1 1 calc R U . . .
C123 C 0.4515(3) 0.4897(5) 0.4519(3) 0.112(3) Uani 1 1 d . . . . .
H12I H 0.427101 0.518425 0.466886 0.134 Uiso 1 1 calc R U . . .
H12J H 0.426592 0.495675 0.428719 0.134 Uiso 1 1 calc R U . . .
C127 C 0.7117(6) 0.5952(4) 0.4594(3) 0.121(3) Uani 1 1 d D . . . .
H12Q H 0.671532 0.587643 0.470671 0.145 Uiso 1 1 calc R U . . .
H12R H 0.749539 0.616296 0.475945 0.145 Uiso 1 1 calc R U . . .
C125 C 0.5156(6) 0.3913(6) 0.4510(3) 0.145(4) Uani 1 1 d . . . . .
H12K H 0.506247 0.375165 0.427364 0.174 Uiso 1 1 calc R U . . .
H12L H 0.535666 0.349614 0.464952 0.174 Uiso 1 1 calc R U . . .
C128 C 0.6944(6) 0.6427(5) 0.4340(2) 0.134(4) Uani 1 1 d D . . . .
H12S H 0.713337 0.692122 0.439929 0.161 Uiso 1 1 calc R U . . .
H12T H 0.643780 0.646099 0.427059 0.161 Uiso 1 1 calc R U . . .
C124 C 0.4531(5) 0.4148(5) 0.4610(3) 0.132(4) Uani 1 1 d . . . . .
H12M H 0.412678 0.388043 0.448904 0.158 Uiso 1 1 calc R U . . .
H12N H 0.455150 0.408681 0.485384 0.158 Uiso 1 1 calc R U . . .
H H 0.3862(17) 0.7284(18) 0.3073(8) 0.014(8) Uiso 1 1 d . . . . .
HA H 0.8511(15) 0.7227(17) 0.1917(7) 0.005(7) Uiso 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
Ni2 P4 2.1311(10) . ?
Ni2 P5 2.1614(11) . ?
Ni2 P6 2.1661(11) . ?
Ni2 Al2 2.3358(11) . ?
Ni2 H 1.31(3) . ?
Ni1 P1 2.1329(10) . ?
Ni1 P2 2.1559(11) . ?
Ni1 P3 2.1677(10) . ?
Ni1 Al1 2.3336(11) . ?
Ni1 HA 1.19(3) . ?
P1 Al1 2.7671(13) . ?
P1 C30 1.837(3) . ?
P1 C16 1.853(3) . ?
P1 C12 1.836(3) . ?
P4 Al2 2.7712(13) . ?
P4 C86 1.837(4) . ?
P4 C62 1.858(4) . ?
P4 C57 1.836(3) . ?
P2 C41 1.834(4) . ?
P2 C39 1.841(4) . ?
P2 C40 1.842(4) . ?
P5 C68 1.838(4) . ?
P5 C69 1.838(4) . ?
P5 C70 1.835(4) . ?
P3 C43 1.828(4) . ?
P3 C42 1.847(4) . ?
P3 C45 1.823(4) . ?
P6 C72 1.836(4) . ?
P6 C71 1.822(5) . ?
P6 C73 1.836(5) . ?
Al1 O1 1.806(3) . ?
Al1 N2 1.901(3) . ?
Al1 N1 1.918(3) . ?
Al1 HA 1.88(3) . ?
Al2 O3 1.804(3) . ?
Al2 N3 1.917(3) . ?
Al2 N4 1.900(3) . ?
Al2 H 1.75(3) . ?
O1 C2 1.349(4) . ?
O3 C47 1.357(4) . ?
O4 C79 1.375(4) . ?
O4 C80 1.428(4) . ?
O2 C27 1.368(4) . ?
O2 C28 1.434(4) . ?
N2 C29 1.390(4) . ?
N2 C22 1.430(4) . ?
N3 C52 1.395(4) . ?
N3 C46 1.401(4) . ?
N1 C7 1.394(4) . ?
N1 C1 1.406(4) . ?
N4 C74 1.426(4) . ?
N4 C81 1.385(4) . ?
N8 C105 1.397(5) . ?
N8 C103 1.340(5) . ?
N8 C112 1.492(5) . ?
N5 C92 1.401(5) . ?
N5 C91 1.334(5) . ?
N5 C95 1.490(4) . ?
N6 C93 1.384(5) . ?
N6 C91 1.350(5) . ?
N6 C100 1.489(5) . ?
N7 C104 1.385(5) . ?
N7 C103 1.341(5) . ?
N7 C107 1.489(5) . ?
C74 C79 1.411(5) . ?
C74 C75 1.390(5) . ?
C79 C78 1.385(5) . ?
C7 C8 1.405(5) . ?
C7 C12 1.427(5) . ?
C29 C30 1.424(5) . ?
C29 C34 1.412(5) . ?
C75 H75 0.9500 . ?
C75 C76 1.400(5) . ?
C1 C2 1.432(5) . ?
C1 C6 1.397(5) . ?
C30 C31 1.409(5) . ?
C11 H11 0.9500 . ?
C11 C10 1.394(5) . ?
C11 C12 1.388(5) . ?
C53 H53 0.9500 . ?
C53 C52 1.403(5) . ?
C53 C54 1.392(5) . ?
C2 C3 1.386(5) . ?
C47 C48 1.386(5) . ?
C47 C46 1.427(5) . ?
C52 C57 1.424(5) . ?
C78 H78 0.9500 . ?
C78 C77 1.396(6) . ?
C22 C27 1.407(5) . ?
C22 C23 1.389(5) . ?
C48 H48 0.9500 . ?
C48 C49 1.405(5) . ?
C86 C85 1.399(5) . ?
C86 C81 1.426(5) . ?
C85 H85 0.9500 . ?
C85 C84 1.395(5) . ?
C8 H8 0.9500 . ?
C8 C9 1.387(5) . ?
C27 C26 1.394(5) . ?
C81 C82 1.418(5) . ?
C26 H26 0.9500 . ?
C26 C25 1.392(5) . ?
C84 C83 1.399(5) . ?
C84 C87 1.535(5) . ?
C62 C63 1.400(5) . ?
C62 C67 1.401(5) . ?
C56 H56 0.9500 . ?
C56 C57 1.383(5) . ?
C56 C55 1.394(5) . ?
C51 H51 0.9500 . ?
C51 C46 1.405(5) . ?
C51 C50 1.395(5) . ?
C31 H31 0.9500 . ?
C31 C32 1.395(5) . ?
C32 C33 1.394(5) . ?
C32 C35 1.536(5) . ?
C50 H50 0.9500 . ?
C50 C49 1.372(5) . ?
C5 H5 0.9500 . ?
C5 C4 1.376(5) . ?
C5 C6 1.392(5) . ?
C83 H83 0.9500 . ?
C83 C82 1.382(5) . ?
C55 C54 1.396(5) . ?
C55 C58 1.536(5) . ?
C16 C21 1.402(5) . ?
C16 C17 1.400(5) . ?
C23 H23 0.9500 . ?
C23 C24 1.391(5) . ?
C54 H54 0.9500 . ?
C93 C92 1.348(5) . ?
C93 C99 1.495(5) . ?
C9 H9 0.9500 . ?
C9 C10 1.396(5) . ?
C10 C13 1.532(5) . ?
C82 H82 0.9500 . ?
C21 H21 0.9500 . ?
C21 C20 1.385(5) . ?
C25 H25 0.9500 . ?
C25 C24 1.378(5) . ?
C33 H33 0.9500 . ?
C33 C34 1.377(5) . ?
C17 H17 0.9500 . ?
C17 C18 1.398(5) . ?
C34 H34 0.9500 . ?
C92 C98 1.492(6) . ?
C4 H4 0.9500 . ?
C4 C3 1.401(5) . ?
C77 H77 0.9500 . ?
C77 C76 1.378(6) . ?
C6 H6 0.9500 . ?
C105 C104 1.357(5) . ?
C105 C111 1.493(6) . ?
C76 H76 0.9500 . ?
C63 H63 0.9500 . ?
C63 C64 1.392(5) . ?
C3 H3 0.9500 . ?
C24 H24 0.9500 . ?
C67 H67 0.9500 . ?
C67 C66 1.383(5) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C49 H49 0.9500 . ?
C91 C94 1.480(5) . ?
C104 C110 1.493(5) . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C103 C106 1.485(5) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C95 H95 1.0000 . ?
C95 C97 1.523(6) . ?
C95 C96 1.508(6) . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C35 C36 1.533(6) . ?
C35 C37 1.533(6) . ?
C35 C38 1.535(6) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C112 H112 1.0000 . ?
C112 C113 1.515(6) . ?
C112 C114 1.504(6) . ?
C66 H66 0.9500 . ?
C66 C65 1.394(6) . ?
C58 C59 1.538(6) . ?
C58 C60 1.534(7) . ?
C58 C61 1.529(6) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C87 C89 1.526(6) . ?
C87 C90 1.525(6) . ?
C87 C88 1.537(6) . ?
C64 H64 0.9500 . ?
C64 C65 1.387(6) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C99 H99A 0.9800 . ?
C99 H99B 0.9800 . ?
C99 H99C 0.9800 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C111 H11A 0.9800 . ?
C111 H11B 0.9800 . ?
C111 H11C 0.9800 . ?
C98 H98A 0.9800 . ?
C98 H98B 0.9800 . ?
C98 H98C 0.9800 . ?
C97 H97A 0.9800 . ?
C97 H97B 0.9800 . ?
C97 H97C 0.9800 . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C107 H107 1.0000 . ?
C107 C108 1.489(6) . ?
C107 C109 1.477(7) . ?
C65 H65 0.9500 . ?
C19 H19 0.9500 . ?
C19 C20 1.389(6) . ?
C19 C18 1.368(6) . ?
C20 H20 0.9500 . ?
C96 H96A 0.9800 . ?
C96 H96B 0.9800 . ?
C96 H96C 0.9800 . ?
C110 H11D 0.9800 . ?
C110 H11E 0.9800 . ?
C110 H11F 0.9800 . ?
C18 H18 0.9500 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C13 C44 1.524(6) . ?
C13 C14 1.531(6) . ?
C13 C15 1.522(7) . ?
C89 H89A 0.9800 . ?
C89 H89B 0.9800 . ?
C89 H89C 0.9800 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C90 H90A 0.9800 . ?
C90 H90B 0.9800 . ?
C90 H90C 0.9800 . ?
C113 H11G 0.9800 . ?
C113 H11H 0.9800 . ?
C113 H11I 0.9800 . ?
C108 H10A 0.9800 . ?
C108 H10B 0.9800 . ?
C108 H10C 0.9800 . ?
C94 H94A 0.9800 . ?
C94 H94B 0.9800 . ?
C94 H94C 0.9800 . ?
C100 H100 1.0000 . ?
C100 C101 1.488(6) . ?
C100 C102 1.457(7) . ?
O6 C122 1.389(9) . ?
O6 C119 1.441(8) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
O5 C115 1.397(7) . ?
O5 C118 1.398(9) . ?
O7 C126 1.423(8) . ?
O7 C123 1.424(8) . ?
C114 H11J 0.9800 . ?
C114 H11K 0.9800 . ?
C114 H11L 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C106 H10D 0.9800 . ?
C106 H10E 0.9800 . ?
C106 H10F 0.9800 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C88 H88A 0.9800 . ?
C88 H88B 0.9800 . ?
C88 H88C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C109 H10G 0.9800 . ?
C109 H10H 0.9800 . ?
C109 H10I 0.9800 . ?
C101 H10J 0.9800 . ?
C101 H10K 0.9800 . ?
C101 H10L 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C102 H10M 0.9800 . ?
C102 H10N 0.9800 . ?
C102 H10O 0.9800 . ?
O8 C130 1.436(10) . ?
O8 C127 1.439(9) . ?
C115 H11O 0.9900 . ?
C115 H11P 0.9900 . ?
C115 C116 1.493(8) . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C118 H11Q 0.9900 . ?
C118 H11R 0.9900 . ?
C118 C117 1.497(9) . ?
C116 H11S 0.9900 . ?
C116 H11T 0.9900 . ?
C116 C117 1.464(9) . ?
C121 H12A 0.9900 . ?
C121 H12B 0.9900 . ?
C121 C122 1.469(9) . ?
C121 C120 1.532(9) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C117 H11U 0.9900 . ?
C117 H11V 0.9900 . ?
C122 H12C 0.9900 . ?
C122 H12D 0.9900 . ?
C119 H11M 0.9900 . ?
C119 H11N 0.9900 . ?
C119 C120 1.484(10) . ?
C120 H12E 0.9900 . ?
C120 H12F 0.9900 . ?
C130 H13A 0.9900 . ?
C130 H13B 0.9900 . ?
C130 C129 1.375(11) . ?
C129 H12O 0.9900 . ?
C129 H12P 0.9900 . ?
C129 C128 1.571(13) . ?
C126 H12G 0.9900 . ?
C126 H12H 0.9900 . ?
C126 C125 1.441(12) . ?
C123 H12I 0.9900 . ?
C123 H12J 0.9900 . ?
C123 C124 1.417(11) . ?
C127 H12Q 0.9900 . ?
C127 H12R 0.9900 . ?
C127 C128 1.348(10) . ?
C125 H12K 0.9900 . ?
C125 H12L 0.9900 . ?
C125 C124 1.428(12) . ?
C128 H12S 0.9900 . ?
C128 H12T 0.9900 . ?
C124 H12M 0.9900 . ?
C124 H12N 0.9900 . ?

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
P4 Ni2 P5 110.45(4) . . ?
P4 Ni2 P6 109.03(4) . . ?
P4 Ni2 Al2 76.54(4) . . ?
P4 Ni2 H 124.0(14) . . ?
P5 Ni2 P6 114.11(4) . . ?
P5 Ni2 Al2 113.65(4) . . ?
P5 Ni2 H 98.9(15) . . ?
P6 Ni2 Al2 125.51(4) . . ?
P6 Ni2 H 100.0(14) . . ?
Al2 Ni2 H 47.8(14) . . ?
P1 Ni1 P2 109.75(4) . . ?
P1 Ni1 P3 109.59(4) . . ?
P1 Ni1 Al1 76.42(4) . . ?
P1 Ni1 HA 129.4(14) . . ?
P2 Ni1 P3 114.27(4) . . ?
P2 Ni1 Al1 115.46(4) . . ?
P2 Ni1 HA 96.9(15) . . ?
P3 Ni1 Al1 123.60(4) . . ?
P3 Ni1 HA 96.3(14) . . ?
Al1 Ni1 HA 53.2(14) . . ?
Ni1 P1 Al1 55.06(3) . . ?
C30 P1 Ni1 125.11(11) . . ?
C30 P1 Al1 84.43(11) . . ?
C30 P1 C16 103.65(16) . . ?
C16 P1 Ni1 107.45(11) . . ?
C16 P1 Al1 161.13(11) . . ?
C12 P1 Ni1 115.82(11) . . ?
C12 P1 Al1 91.93(11) . . ?
C12 P1 C30 98.97(15) . . ?
C12 P1 C16 103.38(16) . . ?
Ni2 P4 Al2 55.06(3) . . ?
C86 P4 Ni2 125.05(12) . . ?
C86 P4 Al2 84.44(11) . . ?
C86 P4 C62 103.22(16) . . ?
C62 P4 Ni2 107.60(11) . . ?
C62 P4 Al2 161.14(11) . . ?
C57 P4 Ni2 115.71(11) . . ?
C57 P4 Al2 92.03(12) . . ?
C57 P4 C86 99.30(15) . . ?
C57 P4 C62 103.49(16) . . ?
C41 P2 Ni1 115.99(13) . . ?
C41 P2 C39 98.09(18) . . ?
C41 P2 C40 99.47(18) . . ?
C39 P2 Ni1 121.89(13) . . ?
C39 P2 C40 99.07(18) . . ?
C40 P2 Ni1 118.13(13) . . ?
C68 P5 Ni2 121.06(13) . . ?
C68 P5 C69 99.22(19) . . ?
C69 P5 Ni2 118.83(14) . . ?
C70 P5 Ni2 115.82(14) . . ?
C70 P5 C68 98.18(19) . . ?
C70 P5 C69 99.60(19) . . ?
C43 P3 Ni1 114.22(14) . . ?
C43 P3 C42 99.7(2) . . ?
C42 P3 Ni1 122.63(14) . . ?
C45 P3 Ni1 118.43(13) . . ?
C45 P3 C43 99.56(19) . . ?
C45 P3 C42 98.3(2) . . ?
C72 P6 Ni2 114.31(15) . . ?
C72 P6 C73 99.5(2) . . ?
C71 P6 Ni2 118.94(15) . . ?
C71 P6 C72 99.8(2) . . ?
C71 P6 C73 98.5(2) . . ?
C73 P6 Ni2 121.88(16) . . ?
Ni1 Al1 P1 48.52(3) . . ?
Ni1 Al1 HA 30.3(9) . . ?
P1 Al1 HA 78.8(9) . . ?
O1 Al1 Ni1 136.96(9) . . ?
O1 Al1 P1 165.46(9) . . ?
O1 Al1 N2 103.78(12) . . ?
O1 Al1 N1 87.92(12) . . ?
O1 Al1 HA 108.4(9) . . ?
N2 Al1 Ni1 107.87(9) . . ?
N2 Al1 P1 83.38(9) . . ?
N2 Al1 N1 107.52(12) . . ?
N2 Al1 HA 116.3(9) . . ?
N1 Al1 Ni1 108.97(9) . . ?
N1 Al1 P1 77.79(9) . . ?
N1 Al1 HA 126.7(9) . . ?
Ni2 Al2 P4 48.41(3) . . ?
Ni2 Al2 H 33.8(11) . . ?
P4 Al2 H 82.0(11) . . ?
O3 Al2 Ni2 137.55(9) . . ?
O3 Al2 P4 165.35(9) . . ?
O3 Al2 N3 88.08(12) . . ?
O3 Al2 N4 103.30(12) . . ?
O3 Al2 H 106.0(11) . . ?
N3 Al2 Ni2 108.57(10) . . ?
N3 Al2 P4 77.45(9) . . ?
N3 Al2 H 129.2(11) . . ?
N4 Al2 Ni2 108.03(10) . . ?
N4 Al2 P4 83.43(9) . . ?
N4 Al2 N3 107.30(12) . . ?
N4 Al2 H 115.8(11) . . ?
C2 O1 Al1 110.2(2) . . ?
C47 O3 Al2 110.0(2) . . ?
C79 O4 C80 116.8(3) . . ?
C27 O2 C28 116.7(3) . . ?
C29 N2 Al1 121.3(2) . . ?
C29 N2 C22 116.9(3) . . ?
C22 N2 Al1 121.7(2) . . ?
C52 N3 Al2 129.8(2) . . ?
C52 N3 C46 123.2(3) . . ?
C46 N3 Al2 107.0(2) . . ?
C7 N1 Al1 129.4(2) . . ?
C7 N1 C1 123.2(3) . . ?
C1 N1 Al1 107.3(2) . . ?
C74 N4 Al2 121.7(2) . . ?
C81 N4 Al2 121.5(2) . . ?
C81 N4 C74 116.8(3) . . ?
C105 N8 C112 128.8(3) . . ?
C103 N8 C105 108.7(3) . . ?
C103 N8 C112 122.4(3) . . ?
C92 N5 C95 128.8(3) . . ?
C91 N5 C92 108.8(3) . . ?
C91 N5 C95 122.3(3) . . ?
C93 N6 C100 122.2(3) . . ?
C91 N6 C93 109.0(3) . . ?
C91 N6 C100 128.8(4) . . ?
C104 N7 C107 122.8(3) . . ?
C103 N7 C104 109.1(3) . . ?
C103 N7 C107 128.0(4) . . ?
C79 C74 N4 121.6(3) . . ?
C75 C74 N4 121.1(3) . . ?
C75 C74 C79 117.3(3) . . ?
O4 C79 C74 115.3(3) . . ?
O4 C79 C78 123.4(3) . . ?
C78 C79 C74 121.3(3) . . ?
N1 C7 C8 123.8(3) . . ?
N1 C7 C12 119.8(3) . . ?
C8 C7 C12 116.4(3) . . ?
N2 C29 C30 121.4(3) . . ?
N2 C29 C34 122.0(3) . . ?
C34 C29 C30 116.5(3) . . ?
C74 C75 H75 119.1 . . ?
C74 C75 C76 121.8(3) . . ?
C76 C75 H75 119.1 . . ?
N1 C1 C2 112.5(3) . . ?
C6 C1 N1 129.7(3) . . ?
C6 C1 C2 117.6(3) . . ?
C29 C30 P1 122.7(3) . . ?
C31 C30 P1 118.3(3) . . ?
C31 C30 C29 119.0(3) . . ?
C10 C11 H11 118.3 . . ?
C12 C11 H11 118.3 . . ?
C12 C11 C10 123.5(3) . . ?
C52 C53 H53 118.9 . . ?
C54 C53 H53 118.9 . . ?
C54 C53 C52 122.2(3) . . ?
O1 C2 C1 117.0(3) . . ?
O1 C2 C3 122.3(3) . . ?
C3 C2 C1 120.6(3) . . ?
O3 C47 C48 122.1(3) . . ?
O3 C47 C46 116.6(3) . . ?
C48 C47 C46 121.3(3) . . ?
N3 C52 C53 123.9(3) . . ?
N3 C52 C57 119.7(3) . . ?
C53 C52 C57 116.4(3) . . ?
C79 C78 H78 120.1 . . ?
C79 C78 C77 119.9(3) . . ?
C77 C78 H78 120.1 . . ?
C27 C22 N2 121.4(3) . . ?
C23 C22 N2 121.0(3) . . ?
C23 C22 C27 117.6(3) . . ?
C47 C48 H48 120.1 . . ?
C47 C48 C49 119.8(3) . . ?
C49 C48 H48 120.1 . . ?
C85 C86 P4 118.2(3) . . ?
C85 C86 C81 119.5(3) . . ?
C81 C86 P4 122.3(3) . . ?
C86 C85 H85 118.0 . . ?
C84 C85 C86 124.1(3) . . ?
C84 C85 H85 118.0 . . ?
C7 C8 H8 119.1 . . ?
C9 C8 C7 121.9(3) . . ?
C9 C8 H8 119.1 . . ?
O2 C27 C22 115.4(3) . . ?
O2 C27 C26 123.7(3) . . ?
C26 C27 C22 120.9(3) . . ?
N4 C81 C86 121.9(3) . . ?
N4 C81 C82 122.1(3) . . ?
C82 C81 C86 115.8(3) . . ?
C27 C26 H26 120.1 . . ?
C25 C26 C27 119.8(3) . . ?
C25 C26 H26 120.1 . . ?
C85 C84 C83 115.4(3) . . ?
C85 C84 C87 120.5(3) . . ?
C83 C84 C87 124.1(3) . . ?
C63 C62 P4 124.5(3) . . ?
C63 C62 C67 117.7(3) . . ?
C67 C62 P4 117.3(3) . . ?
C57 C56 H56 118.2 . . ?
C57 C56 C55 123.5(3) . . ?
C55 C56 H56 118.2 . . ?
C46 C51 H51 119.7 . . ?
C50 C51 H51 119.7 . . ?
C50 C51 C46 120.5(3) . . ?
C30 C31 H31 118.1 . . ?
C32 C31 C30 123.8(3) . . ?
C32 C31 H31 118.1 . . ?
C31 C32 C35 120.8(3) . . ?
C33 C32 C31 115.6(3) . . ?
C33 C32 C35 123.6(3) . . ?
N3 C46 C47 113.2(3) . . ?
N3 C46 C51 129.2(3) . . ?
C51 C46 C47 117.4(3) . . ?
C52 C57 P4 117.8(3) . . ?
C56 C57 P4 122.5(3) . . ?
C56 C57 C52 119.7(3) . . ?
C51 C50 H50 119.3 . . ?
C49 C50 C51 121.4(3) . . ?
C49 C50 H50 119.3 . . ?
C4 C5 H5 119.5 . . ?
C4 C5 C6 120.9(3) . . ?
C6 C5 H5 119.5 . . ?
C84 C83 H83 118.9 . . ?
C82 C83 C84 122.2(3) . . ?
C82 C83 H83 118.9 . . ?
C56 C55 C54 116.5(3) . . ?
C56 C55 C58 119.6(3) . . ?
C54 C55 C58 123.9(3) . . ?
C21 C16 P1 118.6(3) . . ?
C17 C16 P1 123.3(3) . . ?
C17 C16 C21 117.5(3) . . ?
C22 C23 H23 119.1 . . ?
C22 C23 C24 121.8(3) . . ?
C24 C23 H23 119.1 . . ?
C53 C54 C55 121.1(3) . . ?
C53 C54 H54 119.5 . . ?
C55 C54 H54 119.5 . . ?
N6 C93 C99 123.2(4) . . ?
C92 C93 N6 107.4(3) . . ?
C92 C93 C99 129.4(4) . . ?
C8 C9 H9 119.0 . . ?
C8 C9 C10 121.9(3) . . ?
C10 C9 H9 119.0 . . ?
C11 C10 C9 116.1(3) . . ?
C11 C10 C13 119.9(3) . . ?
C9 C10 C13 124.0(3) . . ?
C81 C82 H82 118.8 . . ?
C83 C82 C81 122.4(3) . . ?
C83 C82 H82 118.8 . . ?
C16 C21 H21 119.2 . . ?
C20 C21 C16 121.5(4) . . ?
C20 C21 H21 119.2 . . ?
C26 C25 H25 120.0 . . ?
C24 C25 C26 120.1(3) . . ?
C24 C25 H25 120.0 . . ?
C32 C33 H33 118.7 . . ?
C34 C33 C32 122.6(3) . . ?
C34 C33 H33 118.7 . . ?
C16 C17 H17 119.8 . . ?
C18 C17 C16 120.4(4) . . ?
C18 C17 H17 119.8 . . ?
C29 C34 H34 118.9 . . ?
C33 C34 C29 122.2(3) . . ?
C33 C34 H34 118.9 . . ?
N5 C92 C98 124.2(3) . . ?
C93 C92 N5 107.0(3) . . ?
C93 C92 C98 128.8(4) . . ?
C7 C12 P1 117.9(3) . . ?
C11 C12 P1 122.3(3) . . ?
C11 C12 C7 119.7(3) . . ?
C5 C4 H4 120.2 . . ?
C5 C4 C3 119.7(3) . . ?
C3 C4 H4 120.2 . . ?
C78 C77 H77 120.0 . . ?
C76 C77 C78 120.1(3) . . ?
C76 C77 H77 120.0 . . ?
C1 C6 H6 119.5 . . ?
C5 C6 C1 121.1(3) . . ?
C5 C6 H6 119.5 . . ?
N8 C105 C111 125.1(3) . . ?
C104 C105 N8 106.9(3) . . ?
C104 C105 C111 128.0(4) . . ?
C75 C76 H76 120.2 . . ?
C77 C76 C75 119.6(4) . . ?
C77 C76 H76 120.2 . . ?
C62 C63 H63 119.6 . . ?
C64 C63 C62 120.8(4) . . ?
C64 C63 H63 119.6 . . ?
C2 C3 C4 120.1(3) . . ?
C2 C3 H3 119.9 . . ?
C4 C3 H3 119.9 . . ?
C23 C24 H24 120.1 . . ?
C25 C24 C23 119.8(3) . . ?
C25 C24 H24 120.1 . . ?
C62 C67 H67 119.3 . . ?
C66 C67 C62 121.5(4) . . ?
C66 C67 H67 119.3 . . ?
P2 C41 H41A 109.5 . . ?
P2 C41 H41B 109.5 . . ?
P2 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C48 C49 H49 120.2 . . ?
C50 C49 C48 119.6(3) . . ?
C50 C49 H49 120.2 . . ?
N5 C91 N6 107.9(3) . . ?
N5 C91 C94 126.2(3) . . ?
N6 C91 C94 125.9(4) . . ?
N7 C104 C110 123.0(4) . . ?
C105 C104 N7 107.2(3) . . ?
C105 C104 C110 129.8(4) . . ?
P5 C68 H68A 109.5 . . ?
P5 C68 H68B 109.5 . . ?
P5 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
N8 C103 N7 108.1(3) . . ?
N8 C103 C106 125.9(3) . . ?
N7 C103 C106 126.0(4) . . ?
O2 C28 H28A 109.5 . . ?
O2 C28 H28B 109.5 . . ?
O2 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N5 C95 H95 106.2 . . ?
N5 C95 C97 112.7(3) . . ?
N5 C95 C96 111.2(3) . . ?
C97 C95 H95 106.2 . . ?
C96 C95 H95 106.2 . . ?
C96 C95 C97 113.6(4) . . ?
O4 C80 H80A 109.5 . . ?
O4 C80 H80B 109.5 . . ?
O4 C80 H80C 109.5 . . ?
H80A C80 H80B 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
P3 C43 H43A 109.5 . . ?
P3 C43 H43B 109.5 . . ?
P3 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C36 C35 C32 111.5(3) . . ?
C36 C35 C37 108.7(3) . . ?
C36 C35 C38 107.8(4) . . ?
C37 C35 C32 109.9(3) . . ?
C37 C35 C38 109.0(4) . . ?
C38 C35 C32 109.9(3) . . ?
P2 C39 H39A 109.5 . . ?
P2 C39 H39B 109.5 . . ?
P2 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
N8 C112 H112 106.4 . . ?
N8 C112 C113 112.4(3) . . ?
N8 C112 C114 111.1(3) . . ?
C113 C112 H112 106.4 . . ?
C114 C112 H112 106.4 . . ?
C114 C112 C113 113.5(4) . . ?
C67 C66 H66 119.9 . . ?
C67 C66 C65 120.3(4) . . ?
C65 C66 H66 119.9 . . ?
C55 C58 C59 109.6(3) . . ?
C60 C58 C55 108.4(4) . . ?
C60 C58 C59 109.9(4) . . ?
C61 C58 C55 112.1(3) . . ?
C61 C58 C59 108.1(4) . . ?
C61 C58 C60 108.7(4) . . ?
P2 C40 H40A 109.5 . . ?
P2 C40 H40B 109.5 . . ?
P2 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C84 C87 C88 109.8(3) . . ?
C89 C87 C84 109.7(3) . . ?
C89 C87 C88 109.3(4) . . ?
C90 C87 C84 111.2(3) . . ?
C90 C87 C89 109.3(3) . . ?
C90 C87 C88 107.4(4) . . ?
C63 C64 H64 119.7 . . ?
C65 C64 C63 120.7(4) . . ?
C65 C64 H64 119.7 . . ?
P3 C42 H42A 109.5 . . ?
P3 C42 H42B 109.5 . . ?
P3 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C93 C99 H99A 109.5 . . ?
C93 C99 H99B 109.5 . . ?
C93 C99 H99C 109.5 . . ?
H99A C99 H99B 109.5 . . ?
H99A C99 H99C 109.5 . . ?
H99B C99 H99C 109.5 . . ?
C58 C59 H59A 109.5 . . ?
C58 C59 H59B 109.5 . . ?
C58 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
P5 C69 H69A 109.5 . . ?
P5 C69 H69B 109.5 . . ?
P5 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C105 C111 H11A 109.5 . . ?
C105 C111 H11B 109.5 . . ?
C105 C111 H11C 109.5 . . ?
H11A C111 H11B 109.5 . . ?
H11A C111 H11C 109.5 . . ?
H11B C111 H11C 109.5 . . ?
C92 C98 H98A 109.5 . . ?
C92 C98 H98B 109.5 . . ?
C92 C98 H98C 109.5 . . ?
H98A C98 H98B 109.5 . . ?
H98A C98 H98C 109.5 . . ?
H98B C98 H98C 109.5 . . ?
C95 C97 H97A 109.5 . . ?
C95 C97 H97B 109.5 . . ?
C95 C97 H97C 109.5 . . ?
H97A C97 H97B 109.5 . . ?
H97A C97 H97C 109.5 . . ?
H97B C97 H97C 109.5 . . ?
P5 C70 H70A 109.5 . . ?
P5 C70 H70B 109.5 . . ?
P5 C70 H70C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
N7 C107 H107 103.4 . . ?
C108 C107 N7 112.4(3) . . ?
C108 C107 H107 103.4 . . ?
C109 C107 N7 113.8(4) . . ?
C109 C107 H107 103.4 . . ?
C109 C107 C108 118.1(4) . . ?
C66 C65 H65 120.5 . . ?
C64 C65 C66 119.0(4) . . ?
C64 C65 H65 120.5 . . ?
C20 C19 H19 120.3 . . ?
C18 C19 H19 120.3 . . ?
C18 C19 C20 119.4(4) . . ?
C21 C20 C19 120.1(4) . . ?
C21 C20 H20 120.0 . . ?
C19 C20 H20 120.0 . . ?
C95 C96 H96A 109.5 . . ?
C95 C96 H96B 109.5 . . ?
C95 C96 H96C 109.5 . . ?
H96A C96 H96B 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?
C104 C110 H11D 109.5 . . ?
C104 C110 H11E 109.5 . . ?
C104 C110 H11F 109.5 . . ?
H11D C110 H11E 109.5 . . ?
H11D C110 H11F 109.5 . . ?
H11E C110 H11F 109.5 . . ?
C17 C18 H18 119.4 . . ?
C19 C18 C17 121.1(4) . . ?
C19 C18 H18 119.4 . . ?
P3 C45 H45A 109.5 . . ?
P3 C45 H45B 109.5 . . ?
P3 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C44 C13 C10 112.0(3) . . ?
C44 C13 C14 107.3(4) . . ?
C14 C13 C10 109.4(3) . . ?
C15 C13 C10 108.9(4) . . ?
C15 C13 C44 109.4(4) . . ?
C15 C13 C14 109.8(4) . . ?
C87 C89 H89A 109.5 . . ?
C87 C89 H89B 109.5 . . ?
C87 C89 H89C 109.5 . . ?
H89A C89 H89B 109.5 . . ?
H89A C89 H89C 109.5 . . ?
H89B C89 H89C 109.5 . . ?
P6 C72 H72A 109.5 . . ?
P6 C72 H72B 109.5 . . ?
P6 C72 H72C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C87 C90 H90A 109.5 . . ?
C87 C90 H90B 109.5 . . ?
C87 C90 H90C 109.5 . . ?
H90A C90 H90B 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
C112 C113 H11G 109.5 . . ?
C112 C113 H11H 109.5 . . ?
C112 C113 H11I 109.5 . . ?
H11G C113 H11H 109.5 . . ?
H11G C113 H11I 109.5 . . ?
H11H C113 H11I 109.5 . . ?
C107 C108 H10A 109.5 . . ?
C107 C108 H10B 109.5 . . ?
C107 C108 H10C 109.5 . . ?
H10A C108 H10B 109.5 . . ?
H10A C108 H10C 109.5 . . ?
H10B C108 H10C 109.5 . . ?
C91 C94 H94A 109.5 . . ?
C91 C94 H94B 109.5 . . ?
C91 C94 H94C 109.5 . . ?
H94A C94 H94B 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?
N6 C100 H100 103.5 . . ?
C101 C100 N6 112.2(3) . . ?
C101 C100 H100 103.5 . . ?
C102 C100 N6 113.6(4) . . ?
C102 C100 H100 103.5 . . ?
C102 C100 C101 118.4(5) . . ?
C122 O6 C119 103.0(5) . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C115 O5 C118 110.2(5) . . ?
C126 O7 C123 106.3(7) . . ?
C112 C114 H11J 109.5 . . ?
C112 C114 H11K 109.5 . . ?
C112 C114 H11L 109.5 . . ?
H11J C114 H11K 109.5 . . ?
H11J C114 H11L 109.5 . . ?
H11K C114 H11L 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C103 C106 H10D 109.5 . . ?
C103 C106 H10E 109.5 . . ?
C103 C106 H10F 109.5 . . ?
H10D C106 H10E 109.5 . . ?
H10D C106 H10F 109.5 . . ?
H10E C106 H10F 109.5 . . ?
P6 C71 H71A 109.5 . . ?
P6 C71 H71B 109.5 . . ?
P6 C71 H71C 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C87 C88 H88A 109.5 . . ?
C87 C88 H88B 109.5 . . ?
C87 C88 H88C 109.5 . . ?
H88A C88 H88B 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
C13 C44 H44A 109.5 . . ?
C13 C44 H44B 109.5 . . ?
C13 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C58 C60 H60A 109.5 . . ?
C58 C60 H60B 109.5 . . ?
C58 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C58 C61 H61A 109.5 . . ?
C58 C61 H61B 109.5 . . ?
C58 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C107 C109 H10G 109.5 . . ?
C107 C109 H10H 109.5 . . ?
C107 C109 H10I 109.5 . . ?
H10G C109 H10H 109.5 . . ?
H10G C109 H10I 109.5 . . ?
H10H C109 H10I 109.5 . . ?
C100 C101 H10J 109.5 . . ?
C100 C101 H10K 109.5 . . ?
C100 C101 H10L 109.5 . . ?
H10J C101 H10K 109.5 . . ?
H10J C101 H10L 109.5 . . ?
H10K C101 H10L 109.5 . . ?
C35 C38 H38A 109.5 . . ?
C35 C38 H38B 109.5 . . ?
C35 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C100 C102 H10M 109.5 . . ?
C100 C102 H10N 109.5 . . ?
C100 C102 H10O 109.5 . . ?
H10M C102 H10N 109.5 . . ?
H10M C102 H10O 109.5 . . ?
H10N C102 H10O 109.5 . . ?
C130 O8 C127 104.1(7) . . ?
O5 C115 H11O 110.2 . . ?
O5 C115 H11P 110.2 . . ?
O5 C115 C116 107.6(5) . . ?
H11O C115 H11P 108.5 . . ?
C116 C115 H11O 110.2 . . ?
C116 C115 H11P 110.2 . . ?
P6 C73 H73A 109.5 . . ?
P6 C73 H73B 109.5 . . ?
P6 C73 H73C 109.5 . . ?
H73A C73 H73B 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
O5 C118 H11Q 110.7 . . ?
O5 C118 H11R 110.7 . . ?
O5 C118 C117 105.2(5) . . ?
H11Q C118 H11R 108.8 . . ?
C117 C118 H11Q 110.7 . . ?
C117 C118 H11R 110.7 . . ?
C115 C116 H11S 110.7 . . ?
C115 C116 H11T 110.7 . . ?
H11S C116 H11T 108.8 . . ?
C117 C116 C115 105.1(5) . . ?
C117 C116 H11S 110.7 . . ?
C117 C116 H11T 110.7 . . ?
H12A C121 H12B 109.2 . . ?
C122 C121 H12A 111.4 . . ?
C122 C121 H12B 111.4 . . ?
C122 C121 C120 102.0(6) . . ?
C120 C121 H12A 111.4 . . ?
C120 C121 H12B 111.4 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C118 C117 H11U 110.6 . . ?
C118 C117 H11V 110.6 . . ?
C116 C117 C118 105.5(5) . . ?
C116 C117 H11U 110.6 . . ?
C116 C117 H11V 110.6 . . ?
H11U C117 H11V 108.8 . . ?
O6 C122 C121 107.9(5) . . ?
O6 C122 H12C 110.1 . . ?
O6 C122 H12D 110.1 . . ?
C121 C122 H12C 110.1 . . ?
C121 C122 H12D 110.1 . . ?
H12C C122 H12D 108.4 . . ?
O6 C119 H11M 110.4 . . ?
O6 C119 H11N 110.4 . . ?
O6 C119 C120 106.7(6) . . ?
H11M C119 H11N 108.6 . . ?
C120 C119 H11M 110.4 . . ?
C120 C119 H11N 110.4 . . ?
C121 C120 H12E 110.9 . . ?
C121 C120 H12F 110.9 . . ?
C119 C120 C121 104.3(5) . . ?
C119 C120 H12E 110.9 . . ?
C119 C120 H12F 110.9 . . ?
H12E C120 H12F 108.9 . . ?
O8 C130 H13A 110.3 . . ?
O8 C130 H13B 110.3 . . ?
H13A C130 H13B 108.6 . . ?
C129 C130 O8 107.1(7) . . ?
C129 C130 H13A 110.3 . . ?
C129 C130 H13B 110.3 . . ?
C130 C129 H12O 111.4 . . ?
C130 C129 H12P 111.4 . . ?
C130 C129 C128 102.0(8) . . ?
H12O C129 H12P 109.2 . . ?
C128 C129 H12O 111.4 . . ?
C128 C129 H12P 111.4 . . ?
O7 C126 H12G 110.7 . . ?
O7 C126 H12H 110.7 . . ?
O7 C126 C125 105.2(8) . . ?
H12G C126 H12H 108.8 . . ?
C125 C126 H12G 110.7 . . ?
C125 C126 H12H 110.7 . . ?
O7 C123 H12I 109.9 . . ?
O7 C123 H12J 109.9 . . ?
H12I C123 H12J 108.3 . . ?
C124 C123 O7 108.9(7) . . ?
C124 C123 H12I 109.9 . . ?
C124 C123 H12J 109.9 . . ?
O8 C127 H12Q 109.3 . . ?
O8 C127 H12R 109.3 . . ?
H12Q C127 H12R 107.9 . . ?
C128 C127 O8 111.7(8) . . ?
C128 C127 H12Q 109.3 . . ?
C128 C127 H12R 109.3 . . ?
C126 C125 H12K 110.1 . . ?
C126 C125 H12L 110.1 . . ?
H12K C125 H12L 108.4 . . ?
C124 C125 C126 107.9(9) . . ?
C124 C125 H12K 110.1 . . ?
C124 C125 H12L 110.1 . . ?
C129 C128 H12S 111.4 . . ?
C129 C128 H12T 111.4 . . ?
C127 C128 C129 102.1(8) . . ?
C127 C128 H12S 111.4 . . ?
C127 C128 H12T 111.4 . . ?
H12S C128 H12T 109.2 . . ?
C123 C124 C125 101.3(9) . . ?
C123 C124 H12M 111.5 . . ?
C123 C124 H12N 111.5 . . ?
C125 C124 H12M 111.5 . . ?
C125 C124 H12N 111.5 . . ?
H12M C124 H12N 109.3 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ni2 P4 C86 C85 -160.5(2) . . . . ?
Ni2 P4 C86 C81 18.6(3) . . . . ?
Ni2 P4 C62 C63 111.3(3) . . . . ?
Ni2 P4 C62 C67 -59.8(3) . . . . ?
Ni2 P4 C57 C52 -54.3(3) . . . . ?
Ni2 P4 C57 C56 123.9(3) . . . . ?
Ni2 Al2 O3 C47 136.25(19) . . . . ?
Ni2 Al2 N4 C74 116.4(2) . . . . ?
Ni2 Al2 N4 C81 -62.7(3) . . . . ?
Ni1 P1 C30 C29 -19.2(3) . . . . ?
Ni1 P1 C30 C31 161.3(2) . . . . ?
Ni1 P1 C16 C21 62.2(3) . . . . ?
Ni1 P1 C16 C17 -108.5(3) . . . . ?
Ni1 P1 C12 C7 54.3(3) . . . . ?
Ni1 P1 C12 C11 -123.8(3) . . . . ?
Ni1 Al1 O1 C2 -136.06(19) . . . . ?
P1 Al1 O1 C2 -30.8(5) . . . . ?
P1 C30 C31 C32 -173.6(3) . . . . ?
P1 C16 C21 C20 -171.9(3) . . . . ?
P1 C16 C17 C18 170.3(3) . . . . ?
P4 Al2 O3 C47 29.2(5) . . . . ?
P4 Al2 N4 C74 158.6(2) . . . . ?
P4 Al2 N4 C81 -20.4(2) . . . . ?
P4 C86 C85 C84 171.2(3) . . . . ?
P4 C86 C81 N4 12.9(4) . . . . ?
P4 C86 C81 C82 -171.5(2) . . . . ?
P4 C62 C63 C64 -171.2(3) . . . . ?
P4 C62 C67 C66 171.8(3) . . . . ?
Al1 P1 C30 C29 20.3(3) . . . . ?
Al1 P1 C30 C31 -159.3(3) . . . . ?
Al1 P1 C16 C21 82.6(5) . . . . ?
Al1 P1 C16 C17 -88.0(5) . . . . ?
Al1 P1 C12 C7 2.6(3) . . . . ?
Al1 P1 C12 C11 -175.4(3) . . . . ?
Al1 O1 C2 C1 17.4(4) . . . . ?
Al1 O1 C2 C3 -160.1(3) . . . . ?
Al1 N2 C29 C30 -15.3(4) . . . . ?
Al1 N2 C29 C34 160.3(3) . . . . ?
Al1 N2 C22 C27 114.8(3) . . . . ?
Al1 N2 C22 C23 -63.7(4) . . . . ?
Al1 N1 C7 C8 155.9(3) . . . . ?
Al1 N1 C7 C12 -22.6(5) . . . . ?
Al1 N1 C1 C2 -13.3(3) . . . . ?
Al1 N1 C1 C6 161.8(3) . . . . ?
Al2 P4 C86 C85 160.0(3) . . . . ?
Al2 P4 C86 C81 -20.9(3) . . . . ?
Al2 P4 C62 C63 89.7(5) . . . . ?
Al2 P4 C62 C67 -81.4(5) . . . . ?
Al2 P4 C57 C52 -2.6(3) . . . . ?
Al2 P4 C57 C56 175.7(3) . . . . ?
Al2 O3 C47 C48 160.0(3) . . . . ?
Al2 O3 C47 C46 -17.9(4) . . . . ?
Al2 N3 C52 C53 -155.8(3) . . . . ?
Al2 N3 C52 C57 23.2(5) . . . . ?
Al2 N3 C46 C47 13.0(3) . . . . ?
Al2 N3 C46 C51 -161.3(3) . . . . ?
Al2 N4 C74 C79 -113.1(3) . . . . ?
Al2 N4 C74 C75 65.0(4) . . . . ?
Al2 N4 C81 C86 12.6(4) . . . . ?
Al2 N4 C81 C82 -162.6(3) . . . . ?
O1 C2 C3 C4 178.5(3) . . . . ?
O3 Al2 N4 C74 -34.6(3) . . . . ?
O3 Al2 N4 C81 146.4(2) . . . . ?
O3 C47 C48 C49 -178.3(3) . . . . ?
O3 C47 C46 N3 2.5(4) . . . . ?
O3 C47 C46 C51 177.5(3) . . . . ?
O4 C79 C78 C77 -179.6(3) . . . . ?
O2 C27 C26 C25 179.3(3) . . . . ?
N2 Al1 O1 C2 87.4(2) . . . . ?
N2 C29 C30 P1 -10.8(4) . . . . ?
N2 C29 C30 C31 168.7(3) . . . . ?
N2 C29 C34 C33 -172.5(3) . . . . ?
N2 C22 C27 O2 2.0(5) . . . . ?
N2 C22 C27 C26 -178.8(3) . . . . ?
N2 C22 C23 C24 178.2(3) . . . . ?
N3 Al2 O3 C47 20.4(2) . . . . ?
N3 Al2 N4 C74 -126.8(2) . . . . ?
N3 Al2 N4 C81 54.2(3) . . . . ?
N3 C52 C57 P4 -8.8(4) . . . . ?
N3 C52 C57 C56 172.9(3) . . . . ?
N1 Al1 O1 C2 -20.1(2) . . . . ?
N1 C7 C8 C9 175.1(3) . . . . ?
N1 C7 C12 P1 8.5(4) . . . . ?
N1 C7 C12 C11 -173.4(3) . . . . ?
N1 C1 C2 O1 -1.9(4) . . . . ?
N1 C1 C2 C3 175.6(3) . . . . ?
N1 C1 C6 C5 -175.0(3) . . . . ?
N4 Al2 O3 C47 -86.9(2) . . . . ?
N4 C74 C79 O4 -1.7(5) . . . . ?
N4 C74 C79 C78 178.3(3) . . . . ?
N4 C74 C75 C76 -178.4(3) . . . . ?
N4 C81 C82 C83 172.6(3) . . . . ?
N8 C105 C104 N7 -0.1(4) . . . . ?
N8 C105 C104 C110 177.9(4) . . . . ?
N6 C93 C92 N5 0.2(4) . . . . ?
N6 C93 C92 C98 178.6(4) . . . . ?
C74 N4 C81 C86 -166.5(3) . . . . ?
C74 N4 C81 C82 18.3(4) . . . . ?
C74 C79 C78 C77 0.3(5) . . . . ?
C74 C75 C76 C77 -0.3(6) . . . . ?
C79 C74 C75 C76 -0.2(5) . . . . ?
C79 C78 C77 C76 -0.8(6) . . . . ?
C7 N1 C1 C2 164.7(3) . . . . ?
C7 N1 C1 C6 -20.3(5) . . . . ?
C7 C8 C9 C10 0.3(6) . . . . ?
C29 N2 C22 C27 -66.4(4) . . . . ?
C29 N2 C22 C23 115.0(3) . . . . ?
C29 C30 C31 C32 6.9(5) . . . . ?
C75 C74 C79 O4 -179.8(3) . . . . ?
C75 C74 C79 C78 0.2(5) . . . . ?
C1 N1 C7 C8 -21.6(5) . . . . ?
C1 N1 C7 C12 159.9(3) . . . . ?
C1 C2 C3 C4 1.1(5) . . . . ?
C30 P1 C16 C21 -163.7(3) . . . . ?
C30 P1 C16 C17 25.7(3) . . . . ?
C30 P1 C12 C7 -82.0(3) . . . . ?
C30 P1 C12 C11 99.9(3) . . . . ?
C30 C29 C34 C33 3.3(5) . . . . ?
C30 C31 C32 C33 -2.1(5) . . . . ?
C30 C31 C32 C35 177.7(3) . . . . ?
C11 C10 C13 C44 177.3(4) . . . . ?
C11 C10 C13 C14 58.5(5) . . . . ?
C11 C10 C13 C15 -61.6(5) . . . . ?
C53 C52 C57 P4 170.3(2) . . . . ?
C53 C52 C57 C56 -8.0(5) . . . . ?
C2 C1 C6 C5 -0.2(5) . . . . ?
C47 C48 C49 C50 1.1(5) . . . . ?
C52 N3 C46 C47 -165.0(3) . . . . ?
C52 N3 C46 C51 20.7(5) . . . . ?
C52 C53 C54 C55 0.7(6) . . . . ?
C78 C77 C76 C75 0.8(6) . . . . ?
C22 N2 C29 C30 166.0(3) . . . . ?
C22 N2 C29 C34 -18.4(4) . . . . ?
C22 C27 C26 C25 0.3(5) . . . . ?
C22 C23 C24 C25 1.0(6) . . . . ?
C48 C47 C46 N3 -175.5(3) . . . . ?
C48 C47 C46 C51 -0.5(5) . . . . ?
C86 P4 C62 C63 -22.6(3) . . . . ?
C86 P4 C62 C67 166.2(3) . . . . ?
C86 P4 C57 C52 82.1(3) . . . . ?
C86 P4 C57 C56 -99.6(3) . . . . ?
C86 C85 C84 C83 2.9(5) . . . . ?
C86 C85 C84 C87 -176.2(3) . . . . ?
C86 C81 C82 C83 -2.9(5) . . . . ?
C85 C86 C81 N4 -167.9(3) . . . . ?
C85 C86 C81 C82 7.6(5) . . . . ?
C85 C84 C83 C82 2.2(5) . . . . ?
C85 C84 C87 C89 -68.7(4) . . . . ?
C85 C84 C87 C90 170.2(3) . . . . ?
C85 C84 C87 C88 51.5(5) . . . . ?
C8 C7 C12 P1 -170.1(2) . . . . ?
C8 C7 C12 C11 8.0(5) . . . . ?
C8 C9 C10 C11 4.1(5) . . . . ?
C8 C9 C10 C13 -174.5(4) . . . . ?
C27 C22 C23 C24 -0.5(5) . . . . ?
C27 C26 C25 C24 0.3(5) . . . . ?
C81 N4 C74 C79 66.0(4) . . . . ?
C81 N4 C74 C75 -115.9(3) . . . . ?
C81 C86 C85 C84 -8.0(5) . . . . ?
C26 C25 C24 C23 -1.0(6) . . . . ?
C84 C83 C82 C81 -2.1(6) . . . . ?
C62 P4 C86 C85 -37.5(3) . . . . ?
C62 P4 C86 C81 141.6(3) . . . . ?
C62 P4 C57 C52 -171.7(3) . . . . ?
C62 P4 C57 C56 6.5(3) . . . . ?
C62 C63 C64 C65 -0.7(6) . . . . ?
C62 C67 C66 C65 0.8(6) . . . . ?
C56 C55 C54 C53 -5.4(5) . . . . ?
C56 C55 C58 C59 -56.9(5) . . . . ?
C56 C55 C58 C60 63.0(5) . . . . ?
C56 C55 C58 C61 -177.0(4) . . . . ?
C51 C50 C49 C48 -0.8(6) . . . . ?
C31 C32 C33 C34 -2.0(5) . . . . ?
C31 C32 C35 C36 -168.0(4) . . . . ?
C31 C32 C35 C37 71.5(4) . . . . ?
C31 C32 C35 C38 -48.4(5) . . . . ?
C32 C33 C34 C29 1.4(6) . . . . ?
C46 N3 C52 C53 21.8(5) . . . . ?
C46 N3 C52 C57 -159.2(3) . . . . ?
C46 C47 C48 C49 -0.4(5) . . . . ?
C46 C51 C50 C49 -0.1(6) . . . . ?
C57 P4 C86 C85 68.8(3) . . . . ?
C57 P4 C86 C81 -112.1(3) . . . . ?
C57 P4 C62 C63 -125.7(3) . . . . ?
C57 P4 C62 C67 63.1(3) . . . . ?
C57 C56 C55 C54 3.3(5) . . . . ?
C57 C56 C55 C58 -174.4(3) . . . . ?
C50 C51 C46 N3 174.8(3) . . . . ?
C50 C51 C46 C47 0.7(5) . . . . ?
C5 C4 C3 C2 -1.7(5) . . . . ?
C83 C84 C87 C89 112.3(4) . . . . ?
C83 C84 C87 C90 -8.8(5) . . . . ?
C83 C84 C87 C88 -127.6(4) . . . . ?
C55 C56 C57 P4 -174.7(3) . . . . ?
C55 C56 C57 C52 3.5(5) . . . . ?
C16 P1 C30 C29 -142.4(3) . . . . ?
C16 P1 C30 C31 38.0(3) . . . . ?
C16 P1 C12 C7 171.5(3) . . . . ?
C16 P1 C12 C11 -6.5(3) . . . . ?
C16 C21 C20 C19 0.8(6) . . . . ?
C16 C17 C18 C19 1.5(6) . . . . ?
C23 C22 C27 O2 -179.3(3) . . . . ?
C23 C22 C27 C26 -0.2(5) . . . . ?
C54 C53 C52 N3 -175.0(3) . . . . ?
C54 C53 C52 C57 6.0(5) . . . . ?
C54 C55 C58 C59 125.6(4) . . . . ?
C54 C55 C58 C60 -114.5(4) . . . . ?
C54 C55 C58 C61 5.5(6) . . . . ?
C93 N6 C91 N5 0.9(4) . . . . ?
C93 N6 C91 C94 -179.6(4) . . . . ?
C93 N6 C100 C101 -108.9(5) . . . . ?
C93 N6 C100 C102 113.4(5) . . . . ?
C9 C10 C13 C44 -4.1(6) . . . . ?
C9 C10 C13 C14 -122.9(4) . . . . ?
C9 C10 C13 C15 117.0(5) . . . . ?
C10 C11 C12 P1 174.1(3) . . . . ?
C10 C11 C12 C7 -3.9(5) . . . . ?
C21 C16 C17 C18 -0.4(5) . . . . ?
C33 C32 C35 C36 11.8(5) . . . . ?
C33 C32 C35 C37 -108.8(4) . . . . ?
C33 C32 C35 C38 131.3(4) . . . . ?
C17 C16 C21 C20 -0.7(5) . . . . ?
C34 C29 C30 P1 173.4(2) . . . . ?
C34 C29 C30 C31 -7.1(5) . . . . ?
C92 N5 C91 N6 -0.8(4) . . . . ?
C92 N5 C91 C94 179.8(4) . . . . ?
C92 N5 C95 C97 54.0(5) . . . . ?
C92 N5 C95 C96 -75.0(5) . . . . ?
C12 P1 C30 C29 111.3(3) . . . . ?
C12 P1 C30 C31 -68.2(3) . . . . ?
C12 P1 C16 C21 -60.8(3) . . . . ?
C12 P1 C16 C17 128.5(3) . . . . ?
C12 C7 C8 C9 -6.4(5) . . . . ?
C12 C11 C10 C9 -2.3(5) . . . . ?
C12 C11 C10 C13 176.4(3) . . . . ?
C4 C5 C6 C1 -0.5(6) . . . . ?
C6 C1 C2 O1 -177.7(3) . . . . ?
C6 C1 C2 C3 -0.1(5) . . . . ?
C6 C5 C4 C3 1.4(6) . . . . ?
C105 N8 C103 N7 0.0(4) . . . . ?
C105 N8 C103 C106 -179.8(4) . . . . ?
C105 N8 C112 C113 -56.1(5) . . . . ?
C105 N8 C112 C114 72.3(5) . . . . ?
C63 C62 C67 C66 0.0(5) . . . . ?
C63 C64 C65 C66 1.5(6) . . . . ?
C67 C62 C63 C64 -0.1(5) . . . . ?
C67 C66 C65 C64 -1.6(6) . . . . ?
C91 N5 C92 C93 0.3(4) . . . . ?
C91 N5 C92 C98 -178.1(4) . . . . ?
C91 N5 C95 C97 -129.7(4) . . . . ?
C91 N5 C95 C96 101.4(4) . . . . ?
C91 N6 C93 C92 -0.7(4) . . . . ?
C91 N6 C93 C99 178.3(3) . . . . ?
C91 N6 C100 C101 72.6(6) . . . . ?
C91 N6 C100 C102 -65.1(6) . . . . ?
C104 N7 C103 N8 -0.1(4) . . . . ?
C104 N7 C103 C106 179.7(4) . . . . ?
C104 N7 C107 C108 107.1(5) . . . . ?
C104 N7 C107 C109 -115.2(5) . . . . ?
C103 N8 C105 C104 0.1(4) . . . . ?
C103 N8 C105 C111 179.0(4) . . . . ?
C103 N8 C112 C113 126.8(4) . . . . ?
C103 N8 C112 C114 -104.8(5) . . . . ?
C103 N7 C104 C105 0.1(4) . . . . ?
C103 N7 C104 C110 -178.1(4) . . . . ?
C103 N7 C107 C108 -72.2(6) . . . . ?
C103 N7 C107 C109 65.5(6) . . . . ?
C28 O2 C27 C22 178.8(3) . . . . ?
C28 O2 C27 C26 -0.3(5) . . . . ?
C95 N5 C92 C93 177.1(3) . . . . ?
C95 N5 C92 C98 -1.3(6) . . . . ?
C95 N5 C91 N6 -177.8(3) . . . . ?
C95 N5 C91 C94 2.7(6) . . . . ?
C80 O4 C79 C74 -179.2(3) . . . . ?
C80 O4 C79 C78 0.8(5) . . . . ?
C35 C32 C33 C34 178.2(3) . . . . ?
C112 N8 C105 C104 -177.3(4) . . . . ?
C112 N8 C105 C111 1.6(6) . . . . ?
C112 N8 C103 N7 177.6(3) . . . . ?
C112 N8 C103 C106 -2.2(6) . . . . ?
C58 C55 C54 C53 172.2(4) . . . . ?
C87 C84 C83 C82 -178.7(3) . . . . ?
C99 C93 C92 N5 -178.7(4) . . . . ?
C99 C93 C92 C98 -0.3(7) . . . . ?
C111 C105 C104 N7 -179.0(4) . . . . ?
C111 C105 C104 C110 -0.9(7) . . . . ?
C107 N7 C104 C105 -179.3(3) . . . . ?
C107 N7 C104 C110 2.5(6) . . . . ?
C107 N7 C103 N8 179.3(3) . . . . ?
C107 N7 C103 C106 -1.0(6) . . . . ?
C20 C19 C18 C17 -1.4(6) . . . . ?
C18 C19 C20 C21 0.2(6) . . . . ?
C100 N6 C93 C92 -179.5(3) . . . . ?
C100 N6 C93 C99 -0.5(6) . . . . ?
C100 N6 C91 N5 179.6(3) . . . . ?
C100 N6 C91 C94 -1.0(6) . . . . ?
O6 C119 C120 C121 15.7(9) . . . . ?
O5 C115 C116 C117 2.4(8) . . . . ?
O5 C118 C117 C116 24.9(9) . . . . ?
O7 C126 C125 C124 -22.1(12) . . . . ?
O7 C123 C124 C125 -30.3(12) . . . . ?
O8 C130 C129 C128 -35.6(10) . . . . ?
O8 C127 C128 C129 -17.6(12) . . . . ?
C115 O5 C118 C117 -24.3(8) . . . . ?
C115 C116 C117 C118 -16.4(9) . . . . ?
C118 O5 C115 C116 14.1(8) . . . . ?
C122 O6 C119 C120 -34.9(8) . . . . ?
C122 C121 C120 C119 8.2(8) . . . . ?
C119 O6 C122 C121 41.5(8) . . . . ?
C120 C121 C122 O6 -30.9(8) . . . . ?
C130 O8 C127 C128 -3.0(12) . . . . ?
C130 C129 C128 C127 32.7(11) . . . . ?
C126 O7 C123 C124 17.7(11) . . . . ?
C126 C125 C124 C123 31.9(13) . . . . ?
C123 O7 C126 C125 2.8(10) . . . . ?
C127 O8 C130 C129 25.9(11) . . . . ?

_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 0.500 0.000 0.500 1117.4 232.4 '5.5 C4H8O'
2 0.000 0.500 0.000 1117.4 232.4 '5.5 C4H8O'
3 0.121 0.830 0.180 10.5 0.2 ?
4 0.379 0.330 0.320 10.5 0.4 ?
5 0.621 0.670 0.680 10.5 0.0 ?
6 0.879 0.170 0.820 10.5 0.3 ?

_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
- Detector area scaling
- B-factor correction
;
_oxdiff_exptl_absorpt_empirical_full_max 2.523
_oxdiff_exptl_absorpt_empirical_full_min 0.481
