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

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

data_exp_2084_sq
_database_code_depnum_ccdc_archive 'CCDC 2279481'
loop_
_audit_author_name
_audit_author_address
'Jianxin Song'
;Hunan Normal University
China
;
_audit_update_record             
;
2023-07-05 deposited with the CCDC.	2023-08-30 downloaded from the CCDC.
;
_audit_creation_date             2023-07-05
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C134 H148 N12 Zn2'
_chemical_formula_sum            'C134 H148 N12 Zn2'
_chemical_formula_weight         2057.38
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C100 H100 N5 Zn1'
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'
Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   18.3265(6)
_cell_length_b                   19.8075(7)
_cell_length_c                   20.8248(7)
_cell_angle_alpha                75.814(3)
_cell_angle_beta                 86.784(3)
_cell_angle_gamma                70.175(3)
_cell_volume                     6891.5(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    11244
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      71.2690
_cell_measurement_theta_min      2.8850
_shelx_estimated_absorpt_T_max   0.926
_shelx_estimated_absorpt_T_min   0.860
_exptl_absorpt_coefficient_mu    0.778
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.77866
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    0.991
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2192
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0458
_diffrn_reflns_av_unetI/netI     0.0744
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            47079
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        66.596
_diffrn_reflns_theta_max         66.596
_diffrn_reflns_theta_min         2.189
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0697
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     18.00  99.00   1.00    2.00    --   34.48  38.00  30.00   81
  2  ω     88.00 160.00   1.00    6.00    --  105.88  45.00 -90.00   72
  3  ω    125.00 173.00   1.00    6.00    --  105.88  77.00   0.00   48
  4  ω    101.00 136.00   1.00    6.00    --  105.88 111.00-150.00   35
  5  ω     83.00 138.00   1.00    6.00    --  105.88 178.00 -90.00   55
  6  ω     51.00 102.00   1.00    2.00    --   34.48  57.00-180.00   51
  7  ω     29.00 100.00   1.00    2.00    --   34.48  57.00-120.00   71
  8  ω     39.00 121.00   1.00    6.00    --  105.88 -45.00 -90.00   82
  9  ω     81.00 108.00   1.00    6.00    --  105.88 -77.00 -30.00   27
 10  ω     91.00 118.00   1.00    6.00    --  105.88 -61.00  30.00   27
 11  ω     71.00 109.00   1.00    6.00    --  105.88 -94.00 -30.00   38
 12  ω     42.00  70.00   1.00    6.00    --  105.88 -61.00  30.00   28
 13  ω     37.00 127.00   1.00    6.00    --  105.88 -30.00  60.00   90
 14  ω     88.00 139.00   1.00    6.00    --  105.88  45.00  60.00   51
 15  ω     67.00 176.00   1.00    6.00    --  105.88  15.00   0.00  109
 16  ω     67.00 121.00   1.00    6.00    --  105.88 -61.00-180.00   54
 17  ω     47.00  88.00   1.00    2.00    --   34.48-125.00 -90.00   41
 18  ω     37.00  73.00   1.00    2.00    --   34.48 -99.00   0.00   36
 19  ω     41.00 110.00   1.00    6.00    --  105.88-111.00 -30.00   69
 20  ω     37.00 105.00   1.00    6.00    --  105.88 -94.00-150.00   68
 21  ω     36.00  86.00   1.00    2.00    --   34.48-125.00-180.00   50
 22  ω    -31.00  33.00   1.00    2.00    --   34.48 -57.00 -90.00   64
 23  ω    -32.00  36.00   1.00    2.00    --   34.48 -57.00  30.00   68
 24  ω     17.00  95.00   1.00    2.00    --   34.48  38.00 150.00   78
 25  ω     36.00 116.00   1.00    6.00    --  105.88-111.00 120.00   80
 26  ω    -72.00 -45.00   1.00    2.00    --  -34.48 -57.00 120.00   27
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0378590000
_diffrn_orient_matrix_UB_12      -0.0793068000
_diffrn_orient_matrix_UB_13      0.0421784000
_diffrn_orient_matrix_UB_21      0.0572261000
_diffrn_orient_matrix_UB_22      -0.0177897000
_diffrn_orient_matrix_UB_23      -0.0555109000
_diffrn_orient_matrix_UB_31      0.0573043000
_diffrn_orient_matrix_UB_32      0.0254889000
_diffrn_orient_matrix_UB_33      0.0310959000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                17551
_reflns_number_total             24343
_reflns_odcompleteness_completeness 99.99
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.49
_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 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.014
_refine_diff_density_min         -0.640
_refine_diff_density_rms         0.071
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1369
_refine_ls_number_reflns         24343
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0915
_refine_ls_R_factor_gt           0.0679
_refine_ls_restrained_S_all      1.023
_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)+(0.0952P)²+5.3153P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1799
_refine_ls_wR_factor_ref         0.1973
_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.a Aromatic/amide H refined with riding coordinates:
 C90(H90), C58(H58), C105(H105), C107(H107), C12(H12), C16(H16), C56(H56),
 C11(H11), C117(H117), C72(H72), C17(H17), C38(H38), C60(H60), C28(H28),
 C92(H92), C88(H88), C121(H121), C33(H33), C70(H70), C39(H39), C6(H6),
 C103(H103), C119(H119), C43(H43), C29(H29), C74(H74), C34(H34), C7(H7),
 C41(H41), C87(H87), C45(H45), C86(H86), C83(H83), C85(H85), C130(H130),
 C84(H84), C131(H131), C134(H134), C132(H132), C133(H133)
2.b Idealised Me refined as rotating group:
 C64(H64A,H64B,H64C), C96(H96A,H96B,H96C), C110(H11A,H11B,H11C), C63(H63A,H63B,
 H63C), C95(H95A,H95B,H95C), C62(H62A,H62B,H62C), C97(H97A,H97B,H97C),
 C128(H12A,H12B,H12C), C114(H11D,H11E,H11F), C78(H78A,H78B,H78C), C124(H12D,
 H12E,H12F), C76(H76A,H76B,H76C), C111(H11G,H11H,H11I), C77(H77A,H77B,H77C),
 C113(H11J,H11K,H11L), C115(H11M,H11N,H11O), C123(H12G,H12H,H12I), C109(H10A,
 H10B,H10C), C82(H82A,H82B,H82C), C99(H99A,H99B,H99C), C129(H12J,H12K,H12L),
 C80(H80A,H80B,H80C), C125(H12M,H12N,H12O), C100(H10D,H10E,H10F), C101(H10G,
 H10H,H10I), C127(H12P,H12Q,H12R), C81(H81A,H81B,H81C), C66(H66A,H66B,H66C),
 C68(H68A,H68B,H68C), C67(H67A,H67B,H67C), C54(H54A,H54B,H54C), C53(H53A,H53B,
 H53C), C52(H52A,H52B,H52C), C49(H49A,H49B,H49C), C50(H50A,H50B,H50C), C48(H48A,
 H48B,H48C)
;
_atom_sites_solution_hydrogens   geom
_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
Zn1 Zn 0.26471(3) 0.70629(2) 0.25061(2) 0.02569(11) Uani 1 1 d . . . . .
Zn2 Zn 0.23073(3) 0.33979(3) 0.61215(2) 0.02718(12) Uani 1 1 d . . . . .
N10 N 0.25937(17) 0.77205(15) 0.15843(13) 0.0252(6) Uani 1 1 d . . . . .
N2 N 0.19967(19) 0.41134(16) 0.52243(13) 0.0293(6) Uani 1 1 d . . . . .
N11 N 0.27630(17) 0.78858(16) 0.29194(13) 0.0264(6) Uani 1 1 d . . . . .
N4 N 0.22021(19) 0.28249(16) 0.70504(14) 0.0297(6) Uani 1 1 d . . . . .
N1 N 0.23272(18) 0.43002(16) 0.65189(13) 0.0271(6) Uani 1 1 d . . . . .
N8 N 0.22930(19) 0.66412(17) 0.34084(14) 0.0312(7) Uani 1 1 d . . . . .
N9 N 0.22252(19) 0.63523(17) 0.21095(14) 0.0297(6) Uani 1 1 d . . . . .
N3 N 0.19222(19) 0.26929(17) 0.57261(14) 0.0300(7) Uani 1 1 d . . . . .
N6 N 0.22822(19) 0.59422(17) 0.52180(14) 0.0313(7) Uani 1 1 d . . . . .
N7 N 0.19254(19) 0.48593(17) 0.34134(14) 0.0318(7) Uani 1 1 d . . . . .
N12 N 0.38375(19) 0.63707(18) 0.25922(15) 0.0349(7) Uani 1 1 d . . . . .
N5 N 0.3539(2) 0.29577(19) 0.60419(15) 0.0383(7) Uani 1 1 d . . . . .
C90 C 0.2259(2) 0.38859(19) 0.88142(16) 0.0272(7) Uani 1 1 d . . . . .
H90 H 0.174051 0.412771 0.868071 0.033 Uiso 1 1 calc R . . . .
C106 C 0.0637(2) 0.0569(2) 0.73286(17) 0.0309(8) Uani 1 1 d . . . . .
C58 C 0.3668(2) 1.0552(2) 0.09647(18) 0.0331(8) Uani 1 1 d . . . . .
H58 H 0.383156 1.094553 0.075342 0.040 Uiso 1 1 calc R . . . .
C105 C 0.1202(2) -0.0075(2) 0.76765(17) 0.0308(8) Uani 1 1 d . . . . .
H105 H 0.106139 -0.048786 0.786869 0.037 Uiso 1 1 calc R . . . .
C10 C 0.2506(2) 0.75497(19) 0.09991(16) 0.0279(7) Uani 1 1 d . . . . .
C59 C 0.2922(2) 1.05866(19) 0.08309(17) 0.0296(8) Uani 1 1 d . . . . .
C107 C 0.0863(2) 0.1174(2) 0.70398(17) 0.0322(8) Uani 1 1 d . . . . .
H107 H 0.049495 0.160594 0.680611 0.039 Uiso 1 1 calc R . . . .
C13 C 0.2798(2) 0.83464(18) 0.14189(16) 0.0255(7) Uani 1 1 d . . . . .
C18 C 0.2698(2) 0.79221(19) 0.35649(17) 0.0269(7) Uani 1 1 d . . . . .
C57 C 0.4182(2) 0.9952(2) 0.14034(18) 0.0342(8) Uani 1 1 d . . . . .
C12 C 0.2829(2) 0.8573(2) 0.07119(17) 0.0295(7) Uani 1 1 d . . . . .
H12 H 0.295430 0.898039 0.047423 0.035 Uiso 1 1 calc R . . . .
C16 C 0.2954(2) 0.89454(19) 0.30166(17) 0.0290(7) Uani 1 1 d . . . . .
H16 H 0.305146 0.939044 0.290718 0.035 Uiso 1 1 calc R . . . .
C22 C 0.2008(2) 0.4825(2) 0.51174(17) 0.0319(8) Uani 1 1 d . . . . .
C32 C 0.2042(2) 0.2178(2) 0.72235(17) 0.0317(8) Uani 1 1 d . . . . .
C69 C 0.2295(2) 0.68342(19) 0.02440(16) 0.0282(7) Uani 1 1 d . . . . .
C19 C 0.2521(2) 0.74006(19) 0.40935(17) 0.0269(7) Uani 1 1 d . . . . .
C15 C 0.2915(2) 0.85061(19) 0.25666(17) 0.0268(7) Uani 1 1 d . . . . .
C89 C 0.2787(2) 0.35826(19) 0.83707(16) 0.0272(7) Uani 1 1 d . . . . .
C42 C 0.2407(2) 0.75476(19) 0.47728(17) 0.0308(8) Uani 1 1 d . . . . .
C56 C 0.3933(2) 0.9362(2) 0.17097(18) 0.0324(8) Uani 1 1 d . . . . .
H56 H 0.426536 0.895462 0.200401 0.039 Uiso 1 1 calc R . . . .
C11 C 0.2643(2) 0.8089(2) 0.04542(17) 0.0299(8) Uani 1 1 d . . . . .
H11 H 0.260984 0.810221 0.000693 0.036 Uiso 1 1 calc R . . . .
C3 C 0.2089(2) 0.6018(2) 0.35133(17) 0.0313(8) Uani 1 1 d . . . . .
C9 C 0.2335(2) 0.6925(2) 0.09319(16) 0.0287(7) Uani 1 1 d . . . . .
C71 C 0.1564(2) 0.7068(2) -0.07640(17) 0.0315(8) Uani 1 1 d . . . . .
C21 C 0.2193(2) 0.5262(2) 0.55009(17) 0.0307(8) Uani 1 1 d . . . . .
C55 C 0.3187(2) 0.93783(19) 0.15782(17) 0.0279(7) Uani 1 1 d . . . . .
C91 C 0.2491(2) 0.38347(19) 0.94576(17) 0.0281(7) Uani 1 1 d . . . . .
C117 C 0.0973(2) 0.3863(2) 0.34884(17) 0.0298(8) Uani 1 1 d . . . . .
H117 H 0.069639 0.426655 0.365814 0.036 Uiso 1 1 calc R . . . .
C120 C 0.1789(2) 0.2627(2) 0.29991(18) 0.0348(8) Uani 1 1 d . . . . .
C72 C 0.2220(2) 0.6621(2) -0.10061(17) 0.0339(8) Uani 1 1 d . . . . .
H72 H 0.219568 0.655137 -0.142890 0.041 Uiso 1 1 calc R . . . .
C17 C 0.2821(2) 0.85843(19) 0.36267(17) 0.0294(7) Uani 1 1 d . . . . .
H17 H 0.281068 0.873597 0.401683 0.035 Uiso 1 1 calc R . . . .
C37 C 0.2495(2) 0.42195(19) 0.71837(16) 0.0267(7) Uani 1 1 d . . . . .
C38 C 0.2600(2) 0.4884(2) 0.72590(17) 0.0313(8) Uani 1 1 d . . . . .
H38 H 0.271923 0.497124 0.765288 0.038 Uiso 1 1 calc R . . . .
C60 C 0.2691(2) 0.99831(19) 0.11502(17) 0.0279(7) Uani 1 1 d . . . . .
H60 H 0.219305 0.999332 0.107011 0.034 Uiso 1 1 calc R . . . .
C23 C 0.1908(3) 0.5138(2) 0.44505(18) 0.0370(9) Uani 1 1 d . . . . .
C25 C 0.1884(2) 0.3985(2) 0.46064(16) 0.0289(7) Uani 1 1 d . . . . .
C28 C 0.1547(2) 0.2131(2) 0.50299(18) 0.0348(8) Uani 1 1 d . . . . .
H28 H 0.141918 0.203875 0.464198 0.042 Uiso 1 1 calc R . . . .
C30 C 0.1784(2) 0.2067(2) 0.60932(17) 0.0318(8) Uani 1 1 d . . . . .
C104 C 0.1969(2) -0.0116(2) 0.77427(16) 0.0309(8) Uani 1 1 d . . . . .
C26 C 0.1781(2) 0.3348(2) 0.45333(17) 0.0301(8) Uani 1 1 d . . . . .
C1 C 0.2197(2) 0.6194(2) 0.45641(17) 0.0329(8) Uani 1 1 d . . . . .
C92 C 0.3277(2) 0.34683(19) 0.96368(16) 0.0288(7) Uani 1 1 d . . . . .
H92 H 0.344290 0.343168 1.006177 0.035 Uiso 1 1 calc R . . . .
C88 C 0.3565(2) 0.3223(2) 0.85658(17) 0.0304(8) Uani 1 1 d . . . . .
H88 H 0.391806 0.302553 0.826607 0.036 Uiso 1 1 calc R . . . .
C27 C 0.1773(2) 0.2745(2) 0.50793(17) 0.0306(8) Uani 1 1 d . . . . .
C8 C 0.2218(2) 0.6371(2) 0.14410(17) 0.0306(8) Uani 1 1 d . . . . .
C94 C 0.1896(2) 0.4173(2) 0.99395(17) 0.0329(8) Uani 1 1 d . . . . .
C20 C 0.2349(2) 0.67931(19) 0.40181(17) 0.0301(8) Uani 1 1 d . . . . .
C121 C 0.1993(2) 0.2690(2) 0.36102(17) 0.0311(8) Uani 1 1 d . . . . .
H121 H 0.240843 0.231755 0.385745 0.037 Uiso 1 1 calc R . . . .
C40 C 0.2331(2) 0.4985(2) 0.62006(17) 0.0304(8) Uani 1 1 d . . . . .
C102 C 0.1624(2) 0.1152(2) 0.70903(16) 0.0306(8) Uani 1 1 d . . . . .
C116 C 0.1585(2) 0.3302(2) 0.38563(16) 0.0317(8) Uani 1 1 d . . . . .
C33 C 0.2106(3) 0.1912(2) 0.79320(18) 0.0383(9) Uani 1 1 d . . . . .
H33 H 0.201556 0.148813 0.817640 0.046 Uiso 1 1 calc R . . . .
C70 C 0.1604(2) 0.7168(2) -0.01238(18) 0.0328(8) Uani 1 1 d . . . . .
H70 H 0.116737 0.745692 0.005329 0.039 Uiso 1 1 calc R . . . .
C64 C 0.2684(3) 1.1860(2) 0.00755(18) 0.0369(9) Uani 1 1 d . . . . .
H64A H 0.283907 1.199818 0.044349 0.055 Uiso 1 1 calc GR . . . .
H64B H 0.229001 1.227763 -0.018711 0.055 Uiso 1 1 calc GR . . . .
H64C H 0.312451 1.170283 -0.019135 0.055 Uiso 1 1 calc GR . . . .
C14 C 0.2957(2) 0.87107(19) 0.18746(17) 0.0272(7) Uani 1 1 d . . . . .
C36 C 0.2538(2) 0.3599(2) 0.76874(17) 0.0288(7) Uani 1 1 d . . . . .
C35 C 0.2372(2) 0.2965(2) 0.76332(17) 0.0307(8) Uani 1 1 d . . . . .
C73 C 0.2917(2) 0.6272(2) -0.06390(19) 0.0347(8) Uani 1 1 d . . . . .
C5 C 0.2086(2) 0.5720(2) 0.24276(17) 0.0314(8) Uani 1 1 d . . . . .
C39 C 0.2495(2) 0.5360(2) 0.66546(17) 0.0326(8) Uani 1 1 d . . . . .
H39 H 0.252384 0.583417 0.655340 0.039 Uiso 1 1 calc R . . . .
C2 C 0.2004(3) 0.5784(2) 0.41825(18) 0.0376(9) Uani 1 1 d . . . . .
C61 C 0.2365(2) 1.1231(2) 0.03317(17) 0.0312(8) Uani 1 1 d . . . . .
C4 C 0.2026(2) 0.5533(2) 0.31294(17) 0.0301(8) Uani 1 1 d . . . . .
C112 C -0.0215(2) 0.0629(2) 0.7255(2) 0.0397(9) Uani 1 1 d . . . . .
C6 C 0.1994(2) 0.5323(2) 0.19681(18) 0.0356(9) Uani 1 1 d . . . . .
H6 H 0.190270 0.487555 0.206738 0.043 Uiso 1 1 calc R . . . .
C93 C 0.3821(2) 0.3155(2) 0.92029(17) 0.0299(8) Uani 1 1 d . . . . .
C103 C 0.2162(2) 0.0507(2) 0.74406(17) 0.0308(8) Uani 1 1 d . . . . .
H103 H 0.267236 0.048869 0.747579 0.037 Uiso 1 1 calc R . . . .
C118 C 0.0767(2) 0.3829(2) 0.28607(17) 0.0327(8) Uani 1 1 d . . . . .
C119 C 0.1180(2) 0.3211(2) 0.26348(17) 0.0345(8) Uani 1 1 d . . . . .
H119 H 0.104587 0.318276 0.222050 0.041 Uiso 1 1 calc R . . . .
C43 C 0.1650(2) 0.7779(2) 0.49859(18) 0.0354(8) Uani 1 1 d . . . . .
H43 H 0.124068 0.787815 0.469298 0.042 Uiso 1 1 calc R . . . .
C31 C 0.1835(2) 0.1827(2) 0.67850(18) 0.0326(8) Uani 1 1 d . . . . .
C29 C 0.1556(2) 0.1713(2) 0.56522(17) 0.0339(8) Uani 1 1 d . . . . .
H29 H 0.143663 0.127936 0.577176 0.041 Uiso 1 1 calc R . . . .
C74 C 0.2944(2) 0.6398(2) -0.00125(17) 0.0297(8) Uani 1 1 d . . . . .
H74 H 0.340662 0.618458 0.023666 0.036 Uiso 1 1 calc R . . . .
C24 C 0.1872(2) 0.4661(2) 0.40734(17) 0.0319(8) Uani 1 1 d . . . . .
C122 C 0.2203(3) 0.1940(2) 0.2731(2) 0.0422(10) Uani 1 1 d . . . . .
C96 C 0.1240(3) 0.3849(2) 1.0024(2) 0.0424(9) Uani 1 1 d . . . . .
H96A H 0.101973 0.391143 0.959680 0.064 Uiso 1 1 calc GR . . . .
H96B H 0.084686 0.409946 1.029038 0.064 Uiso 1 1 calc GR . . . .
H96C H 0.144176 0.333180 1.023715 0.064 Uiso 1 1 calc GR . . . .
C108 C 0.2594(2) -0.0802(2) 0.81440(19) 0.0363(9) Uani 1 1 d . . . . .
C98 C 0.4679(2) 0.2742(2) 0.94130(19) 0.0371(9) Uani 1 1 d . . . . .
C34 C 0.2320(3) 0.2388(2) 0.81773(18) 0.0391(9) Uani 1 1 d . . . . .
H34 H 0.241638 0.234753 0.862127 0.047 Uiso 1 1 calc R . . . .
C126 C 0.0082(2) 0.4446(2) 0.24455(19) 0.0391(9) Uani 1 1 d . . . . .
C7 C 0.2067(2) 0.5732(2) 0.13576(18) 0.0363(9) Uani 1 1 d . . . . .
H7 H 0.202667 0.561801 0.095646 0.044 Uiso 1 1 calc R . . . .
C110 C 0.2319(3) -0.1458(2) 0.8397(2) 0.0443(10) Uani 1 1 d . . . . .
H11A H 0.191509 -0.134233 0.870694 0.066 Uiso 1 1 calc GR . . . .
H11B H 0.274495 -0.187985 0.861145 0.066 Uiso 1 1 calc GR . . . .
H11C H 0.212168 -0.156776 0.803102 0.066 Uiso 1 1 calc GR . . . .
C41 C 0.3018(3) 0.7408(2) 0.5201(2) 0.0429(10) Uani 1 1 d . . . . .
H41 H 0.352537 0.726494 0.505878 0.051 Uiso 1 1 calc R . . . .
C63 C 0.1591(2) 1.1529(2) 0.0651(2) 0.0420(9) Uani 1 1 d . . . . .
H63A H 0.137598 1.113988 0.080399 0.063 Uiso 1 1 calc GR . . . .
H63B H 0.123918 1.192379 0.033118 0.063 Uiso 1 1 calc GR . . . .
H63C H 0.166939 1.171094 0.101923 0.063 Uiso 1 1 calc GR . . . .
C95 C 0.2264(3) 0.4024(3) 1.06240(19) 0.0423(10) Uani 1 1 d . . . . .
H95A H 0.248481 0.349975 1.080257 0.064 Uiso 1 1 calc GR . . . .
H95B H 0.187470 0.423536 1.091352 0.064 Uiso 1 1 calc GR . . . .
H95C H 0.266422 0.424168 1.058548 0.064 Uiso 1 1 calc GR . . . .
C62 C 0.2228(3) 1.0943(2) -0.02601(18) 0.0378(9) Uani 1 1 d . . . . .
H62A H 0.271036 1.076575 -0.047219 0.057 Uiso 1 1 calc GR . . . .
H62B H 0.186463 1.133724 -0.057169 0.057 Uiso 1 1 calc GR . . . .
H62C H 0.202353 1.054702 -0.010446 0.057 Uiso 1 1 calc GR . . . .
C44 C 0.1489(3) 0.7866(2) 0.56288(19) 0.0431(10) Uani 1 1 d . . . . .
C87 C 0.4074(3) 0.5739(2) 0.2401(2) 0.0448(10) Uani 1 1 d . . . . .
H87 H 0.370975 0.560510 0.221451 0.054 Uiso 1 1 calc R . . . .
C46 C 0.2867(3) 0.7484(2) 0.5861(2) 0.0475(11) Uani 1 1 d . . . . .
C97 C 0.1559(3) 0.5008(2) 0.9661(2) 0.0434(10) Uani 1 1 d . . . . .
H97A H 0.196756 0.521620 0.961992 0.065 Uiso 1 1 calc GR . . . .
H97B H 0.117784 0.522308 0.995418 0.065 Uiso 1 1 calc GR . . . .
H97C H 0.132122 0.510972 0.923275 0.065 Uiso 1 1 calc GR . . . .
C45 C 0.2107(3) 0.7705(2) 0.6046(2) 0.0475(11) Uani 1 1 d . . . . .
H45 H 0.200806 0.774818 0.648016 0.057 Uiso 1 1 calc R . . . .
C86 C 0.4838(3) 0.5271(3) 0.2469(3) 0.0568(13) Uani 1 1 d . . . . .
H86 H 0.498216 0.483056 0.233368 0.068 Uiso 1 1 calc R . . . .
C79 C 0.3646(3) 0.5743(3) -0.0887(2) 0.0541(13) Uani 1 1 d . . . . .
C65 C 0.5001(3) 0.9958(3) 0.1519(2) 0.0498(11) Uani 1 1 d . . . . .
C75 C 0.0784(3) 0.7423(2) -0.1157(2) 0.0425(10) Uani 1 1 d . . . . .
C128 C -0.0595(3) 0.4166(3) 0.2451(2) 0.0590(13) Uani 1 1 d . . . . .
H12A H -0.043861 0.373927 0.226925 0.088 Uiso 1 1 calc GR . . . .
H12B H -0.102082 0.454693 0.219010 0.088 Uiso 1 1 calc GR . . . .
H12C H -0.075304 0.403515 0.289889 0.088 Uiso 1 1 calc GR . . . .
C114 C -0.0736(3) 0.1260(3) 0.7564(3) 0.0549(12) Uani 1 1 d . . . . .
H11D H -0.057869 0.116126 0.801976 0.082 Uiso 1 1 calc GR . . . .
H11E H -0.126710 0.128863 0.753950 0.082 Uiso 1 1 calc GR . . . .
H11F H -0.068324 0.172090 0.732543 0.082 Uiso 1 1 calc GR . . . .
C78 C 0.0273(3) 0.6944(3) -0.0908(2) 0.0496(11) Uani 1 1 d . . . . .
H78A H 0.053734 0.645178 -0.095933 0.074 Uiso 1 1 calc GR . . . .
H78B H -0.020768 0.715193 -0.115982 0.074 Uiso 1 1 calc GR . . . .
H78C H 0.017023 0.692817 -0.044814 0.074 Uiso 1 1 calc GR . . . .
C124 C 0.2865(3) 0.1374(3) 0.3180(3) 0.0634(14) Uani 1 1 d . . . . .
H12D H 0.324079 0.159655 0.323715 0.095 Uiso 1 1 calc GR . . . .
H12E H 0.310633 0.096354 0.298435 0.095 Uiso 1 1 calc GR . . . .
H12F H 0.266843 0.120432 0.360314 0.095 Uiso 1 1 calc GR . . . .
C76 C 0.0366(3) 0.8198(2) -0.1072(3) 0.0534(12) Uani 1 1 d . . . . .
H76A H 0.025312 0.817812 -0.061357 0.080 Uiso 1 1 calc GR . . . .
H76B H -0.010981 0.840969 -0.133168 0.080 Uiso 1 1 calc GR . . . .
H76C H 0.068901 0.849608 -0.121768 0.080 Uiso 1 1 calc GR . . . .
C111 C 0.2841(3) -0.0603(2) 0.8745(2) 0.0481(11) Uani 1 1 d . . . . .
H11G H 0.303637 -0.020025 0.859631 0.072 Uiso 1 1 calc GR . . . .
H11H H 0.323946 -0.102438 0.899859 0.072 Uiso 1 1 calc GR . . . .
H11I H 0.240173 -0.046046 0.901726 0.072 Uiso 1 1 calc GR . . . .
C77 C 0.0906(3) 0.7481(3) -0.1902(2) 0.0598(14) Uani 1 1 d . . . . .
H77A H 0.125922 0.774609 -0.205379 0.090 Uiso 1 1 calc GR . . . .
H77B H 0.041734 0.773935 -0.213866 0.090 Uiso 1 1 calc GR . . . .
H77C H 0.111675 0.699382 -0.197822 0.090 Uiso 1 1 calc GR . . . .
C113 C -0.0434(3) 0.0802(3) 0.6523(2) 0.0560(13) Uani 1 1 d . . . . .
H11J H -0.035332 0.125457 0.629647 0.084 Uiso 1 1 calc GR . . . .
H11K H -0.096996 0.085509 0.647695 0.084 Uiso 1 1 calc GR . . . .
H11L H -0.011631 0.040686 0.633507 0.084 Uiso 1 1 calc GR . . . .
C115 C -0.0372(3) -0.0087(3) 0.7615(2) 0.0511(11) Uani 1 1 d . . . . .
H11M H -0.006162 -0.048776 0.743010 0.077 Uiso 1 1 calc GR . . . .
H11N H -0.091146 -0.001855 0.756051 0.077 Uiso 1 1 calc GR . . . .
H11O H -0.024192 -0.019919 0.807823 0.077 Uiso 1 1 calc GR . . . .
C123 C 0.1623(3) 0.1566(3) 0.2643(3) 0.0556(12) Uani 1 1 d . . . . .
H12G H 0.146341 0.135590 0.306972 0.083 Uiso 1 1 calc GR . . . .
H12H H 0.186358 0.118233 0.241567 0.083 Uiso 1 1 calc GR . . . .
H12I H 0.117877 0.192518 0.238819 0.083 Uiso 1 1 calc GR . . . .
C109 C 0.3302(3) -0.1035(3) 0.7715(2) 0.0510(11) Uani 1 1 d . . . . .
H10A H 0.316328 -0.120660 0.736171 0.076 Uiso 1 1 calc GR . . . .
H10B H 0.371543 -0.142525 0.798245 0.076 Uiso 1 1 calc GR . . . .
H10C H 0.346860 -0.061926 0.753175 0.076 Uiso 1 1 calc GR . . . .
C83 C 0.4380(3) 0.6557(3) 0.2845(2) 0.0519(11) Uani 1 1 d . . . . .
H83 H 0.422979 0.700292 0.297031 0.062 Uiso 1 1 calc R . . . .
C82 C 0.4028(3) 0.5046(3) -0.0319(3) 0.0709(16) Uani 1 1 d . . . . .
H82A H 0.421518 0.519118 0.002935 0.106 Uiso 1 1 calc GR . . . .
H82B H 0.445289 0.470314 -0.048808 0.106 Uiso 1 1 calc GR . . . .
H82C H 0.364996 0.481614 -0.014683 0.106 Uiso 1 1 calc GR . . . .
C99 C 0.5187(3) 0.3128(3) 0.8988(3) 0.0586(13) Uani 1 1 d . . . . .
H99A H 0.509170 0.316731 0.852907 0.088 Uiso 1 1 calc GR . . . .
H99B H 0.572311 0.284667 0.910346 0.088 Uiso 1 1 calc GR . . . .
H99C H 0.507001 0.361287 0.906093 0.088 Uiso 1 1 calc GR . . . .
C129 C 0.0303(3) 0.4652(3) 0.1716(2) 0.0540(12) Uani 1 1 d . . . . .
H12J H 0.071381 0.485556 0.168864 0.081 Uiso 1 1 calc GR . . . .
H12K H -0.014067 0.501162 0.146006 0.081 Uiso 1 1 calc GR . . . .
H12L H 0.047398 0.421783 0.154394 0.081 Uiso 1 1 calc GR . . . .
C85 C 0.5379(3) 0.5466(3) 0.2737(3) 0.0656(15) Uani 1 1 d . . . . .
H85 H 0.589462 0.515878 0.279018 0.079 Uiso 1 1 calc R . . . .
C80 C 0.3439(3) 0.5444(3) -0.1434(2) 0.0512(11) Uani 1 1 d . . . . .
H80A H 0.308297 0.518436 -0.126920 0.077 Uiso 1 1 calc GR . . . .
H80B H 0.390092 0.511155 -0.157211 0.077 Uiso 1 1 calc GR . . . .
H80C H 0.320089 0.584685 -0.180387 0.077 Uiso 1 1 calc GR . . . .
C125 C 0.2538(3) 0.2175(3) 0.2049(2) 0.0565(12) Uani 1 1 d . . . . .
H12M H 0.212443 0.251569 0.174791 0.085 Uiso 1 1 calc GR . . . .
H12N H 0.278979 0.174610 0.187924 0.085 Uiso 1 1 calc GR . . . .
H12O H 0.290664 0.240789 0.209551 0.085 Uiso 1 1 calc GR . . . .
C51 C 0.0645(3) 0.8094(3) 0.5863(2) 0.0615(14) Uani 1 1 d . . . . .
C100 C 0.4907(3) 0.1948(3) 0.9323(3) 0.0607(13) Uani 1 1 d . . . . .
H10D H 0.457312 0.170648 0.957760 0.091 Uiso 1 1 calc GR . . . .
H10E H 0.543545 0.167942 0.947273 0.091 Uiso 1 1 calc GR . . . .
H10F H 0.485406 0.196346 0.886330 0.091 Uiso 1 1 calc GR . . . .
C101 C 0.4846(3) 0.2670(4) 1.0141(2) 0.0663(15) Uani 1 1 d . . . . .
H10G H 0.470069 0.315351 1.022467 0.099 Uiso 1 1 calc GR . . . .
H10H H 0.538990 0.241633 1.024148 0.099 Uiso 1 1 calc GR . . . .
H10I H 0.455311 0.239527 1.041471 0.099 Uiso 1 1 calc GR . . . .
C127 C -0.0184(3) 0.5140(3) 0.2707(3) 0.0693(16) Uani 1 1 d . . . . .
H12P H -0.037938 0.503269 0.314365 0.104 Uiso 1 1 calc GR . . . .
H12Q H -0.058623 0.551900 0.241813 0.104 Uiso 1 1 calc GR . . . .
H12R H 0.024679 0.530851 0.272407 0.104 Uiso 1 1 calc GR . . . .
C130 C 0.3995(3) 0.2416(3) 0.6465(3) 0.0716(17) Uani 1 1 d . . . . .
H130 H 0.377182 0.217994 0.682242 0.086 Uiso 1 1 calc R . . . .
C84 C 0.5151(3) 0.6115(3) 0.2925(3) 0.0659(15) Uani 1 1 d . . . . .
H84 H 0.550936 0.625936 0.310655 0.079 Uiso 1 1 calc R . . . .
C81 C 0.4204(4) 0.6155(4) -0.1121(3) 0.086(2) Uani 1 1 d . . . . .
H81A H 0.396407 0.657523 -0.147692 0.129 Uiso 1 1 calc GR . . . .
H81B H 0.466313 0.583358 -0.127447 0.129 Uiso 1 1 calc GR . . . .
H81C H 0.433958 0.631776 -0.076155 0.129 Uiso 1 1 calc GR . . . .
C66 C 0.4932(3) 1.0648(3) 0.1741(3) 0.0706(16) Uani 1 1 d . . . . .
H66A H 0.465229 1.107567 0.140703 0.106 Uiso 1 1 calc GR . . . .
H66B H 0.544083 1.065947 0.180883 0.106 Uiso 1 1 calc GR . . . .
H66C H 0.465869 1.064600 0.214810 0.106 Uiso 1 1 calc GR . . . .
C68 C 0.5485(3) 0.9283(3) 0.2019(3) 0.0747(18) Uani 1 1 d . . . . .
H68A H 0.524739 0.926885 0.244279 0.112 Uiso 1 1 calc GR . . . .
H68B H 0.599603 0.930464 0.205351 0.112 Uiso 1 1 calc GR . . . .
H68C H 0.551807 0.884683 0.187902 0.112 Uiso 1 1 calc GR . . . .
C67 C 0.5415(3) 0.9985(4) 0.0849(3) 0.0690(15) Uani 1 1 d . . . . .
H67A H 0.555361 0.951134 0.074555 0.104 Uiso 1 1 calc GR . . . .
H67B H 0.587467 1.010540 0.087953 0.104 Uiso 1 1 calc GR . . . .
H67C H 0.507235 1.035449 0.050635 0.104 Uiso 1 1 calc GR . . . .
C54 C 0.0041(3) 0.8424(4) 0.5304(3) 0.0760(17) Uani 1 1 d . . . . .
H54A H 0.012960 0.884448 0.501352 0.114 Uiso 1 1 calc GR . . . .
H54B H -0.046651 0.857484 0.548392 0.114 Uiso 1 1 calc GR . . . .
H54C H 0.007644 0.806038 0.506109 0.114 Uiso 1 1 calc GR . . . .
C47 C 0.3557(4) 0.7299(3) 0.6343(3) 0.0728(17) Uani 1 1 d . . . . .
C131 C 0.4802(3) 0.2153(3) 0.6431(3) 0.0743(18) Uani 1 1 d . . . . .
H131 H 0.509945 0.174490 0.674766 0.089 Uiso 1 1 calc R . . . .
C134 C 0.3883(4) 0.3373(4) 0.5596(3) 0.087(2) Uani 1 1 d . . . . .
H134 H 0.356783 0.380697 0.531709 0.104 Uiso 1 1 calc R . . . .
C53 C 0.0505(4) 0.8721(4) 0.6251(3) 0.0825(19) Uani 1 1 d . . . . .
H53A H 0.085300 0.853725 0.663046 0.124 Uiso 1 1 calc GR . . . .
H53B H -0.002136 0.886385 0.639417 0.124 Uiso 1 1 calc GR . . . .
H53C H 0.059689 0.914249 0.596443 0.124 Uiso 1 1 calc GR . . . .
C52 C 0.0522(5) 0.7431(4) 0.6314(3) 0.091(2) Uani 1 1 d . . . . .
H52A H 0.051739 0.708649 0.606159 0.137 Uiso 1 1 calc GR . . . .
H52B H 0.003473 0.757967 0.652696 0.137 Uiso 1 1 calc GR . . . .
H52C H 0.093439 0.719969 0.664377 0.137 Uiso 1 1 calc GR . . . .
C132 C 0.5131(4) 0.2490(5) 0.5949(4) 0.101(3) Uani 1 1 d . . . . .
H132 H 0.565538 0.227987 0.587575 0.122 Uiso 1 1 calc R . . . .
C49 C 0.3967(4) 0.7844(4) 0.6121(4) 0.100(3) Uani 1 1 d . . . . .
H49A H 0.428228 0.773055 0.575240 0.150 Uiso 1 1 calc GR . . . .
H49B H 0.428977 0.782087 0.647887 0.150 Uiso 1 1 calc GR . . . .
H49C H 0.359287 0.833211 0.598967 0.150 Uiso 1 1 calc GR . . . .
C50 C 0.4053(5) 0.6520(4) 0.6429(5) 0.120(3) Uani 1 1 d . . . . .
H50A H 0.373529 0.622429 0.641670 0.180 Uiso 1 1 calc GR . . . .
H50B H 0.432972 0.635055 0.684728 0.180 Uiso 1 1 calc GR . . . .
H50C H 0.441572 0.647773 0.607768 0.180 Uiso 1 1 calc GR . . . .
C133 C 0.4685(4) 0.3181(5) 0.5535(4) 0.114(3) Uani 1 1 d . . . . .
H133 H 0.491267 0.348321 0.524324 0.136 Uiso 1 1 calc R . . . .
C48 C 0.3255(6) 0.7359(7) 0.7047(4) 0.149(4) Uani 1 1 d . . . . .
H48A H 0.302257 0.787085 0.705375 0.224 Uiso 1 1 calc GR . . . .
H48B H 0.367996 0.712694 0.736461 0.224 Uiso 1 1 calc GR . . . .
H48C H 0.287474 0.711724 0.715803 0.224 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 N10 2.025(3) . ?
Zn1 N11 2.094(3) . ?
Zn1 N8 2.028(3) . ?
Zn1 N9 2.154(3) . ?
Zn1 N12 2.137(3) . ?
Zn2 N2 2.024(3) . ?
Zn2 N4 2.024(3) . ?
Zn2 N1 2.157(3) . ?
Zn2 N3 2.103(3) . ?
Zn2 N5 2.139(3) . ?
N10 C10 1.374(4) . ?
N10 C13 1.374(4) . ?
N2 C22 1.379(5) . ?
N2 C25 1.410(4) . ?
N11 C18 1.360(4) . ?
N11 C15 1.376(4) . ?
N4 C32 1.369(5) . ?
N4 C35 1.383(4) . ?
N1 C37 1.394(4) . ?
N1 C40 1.357(5) . ?
N8 C3 1.372(5) . ?
N8 C20 1.392(4) . ?
N9 C8 1.384(4) . ?
N9 C5 1.365(5) . ?
N3 C30 1.382(5) . ?
N3 C27 1.362(4) . ?
N6 C21 1.393(5) . ?
N6 C1 1.329(5) . ?
N7 C4 1.390(5) . ?
N7 C24 1.341(4) . ?
N12 C87 1.330(5) . ?
N12 C83 1.343(6) . ?
N5 C130 1.280(6) . ?
N5 C134 1.360(7) . ?
C90 H90 0.9300 . ?
C90 C89 1.389(5) . ?
C90 C91 1.398(5) . ?
C106 C105 1.400(5) . ?
C106 C107 1.387(5) . ?
C106 C112 1.539(5) . ?
C58 H58 0.9300 . ?
C58 C59 1.387(5) . ?
C58 C57 1.393(5) . ?
C105 H105 0.9300 . ?
C105 C104 1.394(5) . ?
C10 C11 1.430(5) . ?
C10 C9 1.414(5) . ?
C59 C60 1.404(5) . ?
C59 C61 1.528(5) . ?
C107 H107 0.9300 . ?
C107 C102 1.390(5) . ?
C13 C12 1.434(5) . ?
C13 C14 1.419(5) . ?
C18 C19 1.419(5) . ?
C18 C17 1.440(5) . ?
C57 C56 1.395(5) . ?
C57 C65 1.537(5) . ?
C12 H12 0.9300 . ?
C12 C11 1.350(5) . ?
C16 H16 0.9300 . ?
C16 C15 1.445(5) . ?
C16 C17 1.350(5) . ?
C22 C21 1.438(5) . ?
C22 C23 1.370(5) . ?
C32 C33 1.437(5) . ?
C32 C31 1.411(5) . ?
C69 C9 1.496(4) . ?
C69 C70 1.385(5) . ?
C69 C74 1.380(5) . ?
C19 C42 1.502(5) . ?
C19 C20 1.388(5) . ?
C15 C14 1.403(5) . ?
C89 C88 1.392(5) . ?
C89 C36 1.508(4) . ?
C42 C43 1.390(6) . ?
C42 C41 1.382(5) . ?
C56 H56 0.9300 . ?
C56 C55 1.397(5) . ?
C11 H11 0.9300 . ?
C3 C2 1.374(5) . ?
C3 C4 1.427(5) . ?
C9 C8 1.392(5) . ?
C71 C72 1.383(6) . ?
C71 C70 1.404(5) . ?
C71 C75 1.541(5) . ?
C21 C40 1.429(5) . ?
C55 C60 1.373(5) . ?
C55 C14 1.502(5) . ?
C91 C92 1.399(5) . ?
C91 C94 1.536(5) . ?
C117 H117 0.9300 . ?
C117 C116 1.383(5) . ?
C117 C118 1.404(5) . ?
C120 C121 1.392(5) . ?
C120 C119 1.396(6) . ?
C120 C122 1.538(6) . ?
C72 H72 0.9300 . ?
C72 C73 1.395(5) . ?
C17 H17 0.9300 . ?
C37 C38 1.439(5) . ?
C37 C36 1.389(5) . ?
C38 H38 0.9300 . ?
C38 C39 1.354(5) . ?
C60 H60 0.9300 . ?
C23 C2 1.332(5) . ?
C23 C24 1.387(5) . ?
C25 C26 1.381(5) . ?
C25 C24 1.511(5) . ?
C28 H28 0.9300 . ?
C28 C27 1.437(5) . ?
C28 C29 1.354(5) . ?
C30 C31 1.400(5) . ?
C30 C29 1.438(5) . ?
C104 C103 1.390(5) . ?
C104 C108 1.534(5) . ?
C26 C27 1.437(5) . ?
C26 C116 1.507(5) . ?
C1 C20 1.518(5) . ?
C1 C2 1.399(5) . ?
C92 H92 0.9300 . ?
C92 C93 1.397(5) . ?
C88 H88 0.9300 . ?
C88 C93 1.393(5) . ?
C8 C7 1.436(5) . ?
C94 C96 1.528(5) . ?
C94 C95 1.530(5) . ?
C94 C97 1.526(5) . ?
C121 H121 0.9300 . ?
C121 C116 1.392(5) . ?
C40 C39 1.438(5) . ?
C102 C103 1.380(5) . ?
C102 C31 1.499(5) . ?
C33 H33 0.9300 . ?
C33 C34 1.348(5) . ?
C70 H70 0.9300 . ?
C64 H64A 0.9600 . ?
C64 H64B 0.9600 . ?
C64 H64C 0.9600 . ?
C64 C61 1.522(5) . ?
C36 C35 1.419(5) . ?
C35 C34 1.423(5) . ?
C73 C74 1.394(5) . ?
C73 C79 1.545(6) . ?
C5 C4 1.425(5) . ?
C5 C6 1.428(5) . ?
C39 H39 0.9300 . ?
C61 C63 1.524(6) . ?
C61 C62 1.544(5) . ?
C112 C114 1.551(6) . ?
C112 C113 1.523(6) . ?
C112 C115 1.545(6) . ?
C6 H6 0.9300 . ?
C6 C7 1.356(5) . ?
C93 C98 1.536(5) . ?
C103 H103 0.9300 . ?
C118 C119 1.380(6) . ?
C118 C126 1.543(5) . ?
C119 H119 0.9300 . ?
C43 H43 0.9300 . ?
C43 C44 1.394(5) . ?
C29 H29 0.9300 . ?
C74 H74 0.9300 . ?
C122 C124 1.515(6) . ?
C122 C123 1.528(6) . ?
C122 C125 1.542(6) . ?
C96 H96A 0.9600 . ?
C96 H96B 0.9600 . ?
C96 H96C 0.9600 . ?
C108 C110 1.516(5) . ?
C108 C111 1.535(6) . ?
C108 C109 1.536(6) . ?
C98 C99 1.515(6) . ?
C98 C100 1.540(6) . ?
C98 C101 1.526(6) . ?
C34 H34 0.9300 . ?
C126 C128 1.519(6) . ?
C126 C129 1.543(5) . ?
C126 C127 1.519(7) . ?
C7 H7 0.9300 . ?
C110 H11A 0.9600 . ?
C110 H11B 0.9600 . ?
C110 H11C 0.9600 . ?
C41 H41 0.9300 . ?
C41 C46 1.420(6) . ?
C63 H63A 0.9600 . ?
C63 H63B 0.9600 . ?
C63 H63C 0.9600 . ?
C95 H95A 0.9600 . ?
C95 H95B 0.9600 . ?
C95 H95C 0.9600 . ?
C62 H62A 0.9600 . ?
C62 H62B 0.9600 . ?
C62 H62C 0.9600 . ?
C44 C45 1.368(6) . ?
C44 C51 1.544(7) . ?
C87 H87 0.9300 . ?
C87 C86 1.386(6) . ?
C46 C45 1.374(7) . ?
C46 C47 1.545(6) . ?
C97 H97A 0.9600 . ?
C97 H97B 0.9600 . ?
C97 H97C 0.9600 . ?
C45 H45 0.9300 . ?
C86 H86 0.9300 . ?
C86 C85 1.367(8) . ?
C79 C82 1.560(8) . ?
C79 C80 1.524(6) . ?
C79 C81 1.503(7) . ?
C65 C66 1.511(7) . ?
C65 C68 1.507(7) . ?
C65 C67 1.548(7) . ?
C75 C78 1.535(6) . ?
C75 C76 1.513(7) . ?
C75 C77 1.536(6) . ?
C128 H12A 0.9600 . ?
C128 H12B 0.9600 . ?
C128 H12C 0.9600 . ?
C114 H11D 0.9600 . ?
C114 H11E 0.9600 . ?
C114 H11F 0.9600 . ?
C78 H78A 0.9600 . ?
C78 H78B 0.9600 . ?
C78 H78C 0.9600 . ?
C124 H12D 0.9600 . ?
C124 H12E 0.9600 . ?
C124 H12F 0.9600 . ?
C76 H76A 0.9600 . ?
C76 H76B 0.9600 . ?
C76 H76C 0.9600 . ?
C111 H11G 0.9600 . ?
C111 H11H 0.9600 . ?
C111 H11I 0.9600 . ?
C77 H77A 0.9600 . ?
C77 H77B 0.9600 . ?
C77 H77C 0.9600 . ?
C113 H11J 0.9600 . ?
C113 H11K 0.9600 . ?
C113 H11L 0.9600 . ?
C115 H11M 0.9600 . ?
C115 H11N 0.9600 . ?
C115 H11O 0.9600 . ?
C123 H12G 0.9600 . ?
C123 H12H 0.9600 . ?
C123 H12I 0.9600 . ?
C109 H10A 0.9600 . ?
C109 H10B 0.9600 . ?
C109 H10C 0.9600 . ?
C83 H83 0.9300 . ?
C83 C84 1.381(7) . ?
C82 H82A 0.9600 . ?
C82 H82B 0.9600 . ?
C82 H82C 0.9600 . ?
C99 H99A 0.9600 . ?
C99 H99B 0.9600 . ?
C99 H99C 0.9600 . ?
C129 H12J 0.9600 . ?
C129 H12K 0.9600 . ?
C129 H12L 0.9600 . ?
C85 H85 0.9300 . ?
C85 C84 1.358(8) . ?
C80 H80A 0.9600 . ?
C80 H80B 0.9600 . ?
C80 H80C 0.9600 . ?
C125 H12M 0.9600 . ?
C125 H12N 0.9600 . ?
C125 H12O 0.9600 . ?
C51 C54 1.512(8) . ?
C51 C53 1.586(7) . ?
C51 C52 1.495(8) . ?
C100 H10D 0.9600 . ?
C100 H10E 0.9600 . ?
C100 H10F 0.9600 . ?
C101 H10G 0.9600 . ?
C101 H10H 0.9600 . ?
C101 H10I 0.9600 . ?
C127 H12P 0.9600 . ?
C127 H12Q 0.9600 . ?
C127 H12R 0.9600 . ?
C130 H130 0.9300 . ?
C130 C131 1.396(7) . ?
C84 H84 0.9300 . ?
C81 H81A 0.9600 . ?
C81 H81B 0.9600 . ?
C81 H81C 0.9600 . ?
C66 H66A 0.9600 . ?
C66 H66B 0.9600 . ?
C66 H66C 0.9600 . ?
C68 H68A 0.9600 . ?
C68 H68B 0.9600 . ?
C68 H68C 0.9600 . ?
C67 H67A 0.9600 . ?
C67 H67B 0.9600 . ?
C67 H67C 0.9600 . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?
C47 C49 1.486(9) . ?
C47 C50 1.473(9) . ?
C47 C48 1.557(10) . ?
C131 H131 0.9300 . ?
C131 C132 1.300(8) . ?
C134 H134 0.9300 . ?
C134 C133 1.394(9) . ?
C53 H53A 0.9600 . ?
C53 H53B 0.9600 . ?
C53 H53C 0.9600 . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
C132 H132 0.9300 . ?
C132 C133 1.424(9) . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 0.9600 . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
C133 H133 0.9300 . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N10 Zn1 N11 90.40(11) . . ?
N10 Zn1 N8 159.20(13) . . ?
N10 Zn1 N9 89.75(11) . . ?
N10 Zn1 N12 101.57(12) . . ?
N11 Zn1 N9 165.73(12) . . ?
N11 Zn1 N12 97.96(12) . . ?
N8 Zn1 N11 86.43(11) . . ?
N8 Zn1 N9 88.38(11) . . ?
N8 Zn1 N12 99.22(13) . . ?
N12 Zn1 N9 95.98(12) . . ?
N2 Zn2 N1 88.99(11) . . ?
N2 Zn2 N3 85.35(11) . . ?
N2 Zn2 N5 101.28(12) . . ?
N4 Zn2 N2 159.44(13) . . ?
N4 Zn2 N1 89.39(11) . . ?
N4 Zn2 N3 90.12(11) . . ?
N4 Zn2 N5 99.28(13) . . ?
N3 Zn2 N1 162.48(12) . . ?
N3 Zn2 N5 102.37(13) . . ?
N5 Zn2 N1 94.99(13) . . ?
C10 N10 Zn1 126.4(2) . . ?
C10 N10 C13 106.5(3) . . ?
C13 N10 Zn1 125.9(2) . . ?
C22 N2 Zn2 120.6(2) . . ?
C22 N2 C25 108.2(3) . . ?
C25 N2 Zn2 130.2(2) . . ?
C18 N11 Zn1 127.9(2) . . ?
C18 N11 C15 107.3(3) . . ?
C15 N11 Zn1 124.7(2) . . ?
C32 N4 Zn2 126.8(2) . . ?
C32 N4 C35 106.7(3) . . ?
C35 N4 Zn2 126.1(2) . . ?
C37 N1 Zn2 123.2(2) . . ?
C40 N1 Zn2 129.9(2) . . ?
C40 N1 C37 105.8(3) . . ?
C3 N8 Zn1 120.2(2) . . ?
C3 N8 C20 108.5(3) . . ?
C20 N8 Zn1 130.1(2) . . ?
C8 N9 Zn1 123.3(2) . . ?
C5 N9 Zn1 129.5(2) . . ?
C5 N9 C8 105.7(3) . . ?
C30 N3 Zn2 125.0(2) . . ?
C27 N3 Zn2 128.2(2) . . ?
C27 N3 C30 106.9(3) . . ?
C1 N6 C21 118.3(3) . . ?
C24 N7 C4 118.8(3) . . ?
C87 N12 Zn1 121.7(3) . . ?
C87 N12 C83 117.2(4) . . ?
C83 N12 Zn1 121.1(3) . . ?
C130 N5 Zn2 124.9(3) . . ?
C130 N5 C134 115.9(4) . . ?
C134 N5 Zn2 117.5(3) . . ?
C89 C90 H90 119.4 . . ?
C89 C90 C91 121.3(3) . . ?
C91 C90 H90 119.4 . . ?
C105 C106 C112 122.7(3) . . ?
C107 C106 C105 118.1(3) . . ?
C107 C106 C112 119.2(3) . . ?
C59 C58 H58 118.7 . . ?
C59 C58 C57 122.6(3) . . ?
C57 C58 H58 118.7 . . ?
C106 C105 H105 119.1 . . ?
C104 C105 C106 121.8(3) . . ?
C104 C105 H105 119.1 . . ?
N10 C10 C11 109.7(3) . . ?
N10 C10 C9 126.2(3) . . ?
C9 C10 C11 124.1(3) . . ?
C58 C59 C60 117.7(3) . . ?
C58 C59 C61 122.8(3) . . ?
C60 C59 C61 119.4(3) . . ?
C106 C107 H107 119.1 . . ?
C106 C107 C102 121.7(3) . . ?
C102 C107 H107 119.1 . . ?
N10 C13 C12 109.2(3) . . ?
N10 C13 C14 125.5(3) . . ?
C14 C13 C12 125.3(3) . . ?
N11 C18 C19 125.7(3) . . ?
N11 C18 C17 109.2(3) . . ?
C19 C18 C17 125.2(3) . . ?
C58 C57 C56 118.1(3) . . ?
C58 C57 C65 119.1(3) . . ?
C56 C57 C65 122.8(4) . . ?
C13 C12 H12 126.2 . . ?
C11 C12 C13 107.5(3) . . ?
C11 C12 H12 126.2 . . ?
C15 C16 H16 126.7 . . ?
C17 C16 H16 126.6 . . ?
C17 C16 C15 106.7(3) . . ?
N2 C22 C21 136.6(3) . . ?
C23 C22 N2 108.0(3) . . ?
C23 C22 C21 114.8(3) . . ?
N4 C32 C33 109.1(3) . . ?
N4 C32 C31 126.2(3) . . ?
C31 C32 C33 124.7(3) . . ?
C70 C69 C9 120.1(3) . . ?
C74 C69 C9 119.5(3) . . ?
C74 C69 C70 120.4(3) . . ?
C18 C19 C42 119.4(3) . . ?
C20 C19 C18 124.4(3) . . ?
C20 C19 C42 115.7(3) . . ?
N11 C15 C16 109.0(3) . . ?
N11 C15 C14 125.3(3) . . ?
C14 C15 C16 125.5(3) . . ?
C90 C89 C88 119.7(3) . . ?
C90 C89 C36 121.8(3) . . ?
C88 C89 C36 118.4(3) . . ?
C43 C42 C19 117.3(3) . . ?
C41 C42 C19 122.8(4) . . ?
C41 C42 C43 119.7(4) . . ?
C57 C56 H56 119.7 . . ?
C57 C56 C55 120.6(3) . . ?
C55 C56 H56 119.7 . . ?
C10 C11 H11 126.5 . . ?
C12 C11 C10 107.1(3) . . ?
C12 C11 H11 126.5 . . ?
N8 C3 C2 107.9(3) . . ?
N8 C3 C4 136.9(3) . . ?
C2 C3 C4 114.8(3) . . ?
C10 C9 C69 117.1(3) . . ?
C8 C9 C10 126.9(3) . . ?
C8 C9 C69 116.0(3) . . ?
C72 C71 C70 118.5(3) . . ?
C72 C71 C75 122.2(3) . . ?
C70 C71 C75 119.2(4) . . ?
N6 C21 C22 122.9(3) . . ?
N6 C21 C40 117.1(3) . . ?
C40 C21 C22 119.9(3) . . ?
C56 C55 C14 119.3(3) . . ?
C60 C55 C56 119.8(3) . . ?
C60 C55 C14 120.8(3) . . ?
C90 C91 C92 117.5(3) . . ?
C90 C91 C94 120.3(3) . . ?
C92 C91 C94 122.2(3) . . ?
C116 C117 H117 119.7 . . ?
C116 C117 C118 120.6(4) . . ?
C118 C117 H117 119.7 . . ?
C121 C120 C119 117.5(4) . . ?
C121 C120 C122 122.0(4) . . ?
C119 C120 C122 120.4(3) . . ?
C71 C72 H72 118.8 . . ?
C71 C72 C73 122.4(3) . . ?
C73 C72 H72 118.8 . . ?
C18 C17 H17 126.1 . . ?
C16 C17 C18 107.7(3) . . ?
C16 C17 H17 126.1 . . ?
N1 C37 C38 108.9(3) . . ?
C36 C37 N1 124.8(3) . . ?
C36 C37 C38 126.2(3) . . ?
C37 C38 H38 126.1 . . ?
C39 C38 C37 107.8(3) . . ?
C39 C38 H38 126.1 . . ?
C59 C60 H60 119.4 . . ?
C55 C60 C59 121.3(3) . . ?
C55 C60 H60 119.4 . . ?
C22 C23 C24 114.2(3) . . ?
C2 C23 C22 121.9(4) . . ?
C2 C23 C24 122.4(4) . . ?
N2 C25 C24 108.1(3) . . ?
C26 C25 N2 123.8(3) . . ?
C26 C25 C24 128.1(3) . . ?
C27 C28 H28 126.3 . . ?
C29 C28 H28 126.3 . . ?
C29 C28 C27 107.4(3) . . ?
N3 C30 C31 125.6(3) . . ?
N3 C30 C29 109.1(3) . . ?
C31 C30 C29 125.2(3) . . ?
C105 C104 C108 123.0(3) . . ?
C103 C104 C105 117.6(3) . . ?
C103 C104 C108 119.3(3) . . ?
C25 C26 C27 123.7(3) . . ?
C25 C26 C116 119.2(3) . . ?
C27 C26 C116 116.8(3) . . ?
N6 C1 C20 139.5(3) . . ?
N6 C1 C2 119.8(3) . . ?
C2 C1 C20 100.1(3) . . ?
C91 C92 H92 118.7 . . ?
C93 C92 C91 122.6(3) . . ?
C93 C92 H92 118.7 . . ?
C89 C88 H88 119.5 . . ?
C89 C88 C93 121.0(3) . . ?
C93 C88 H88 119.5 . . ?
N3 C27 C28 109.6(3) . . ?
N3 C27 C26 125.4(3) . . ?
C28 C27 C26 124.9(3) . . ?
N9 C8 C9 125.2(3) . . ?
N9 C8 C7 109.1(3) . . ?
C9 C8 C7 125.6(3) . . ?
C96 C94 C91 110.3(3) . . ?
C96 C94 C95 108.0(3) . . ?
C95 C94 C91 111.8(3) . . ?
C97 C94 C91 108.9(3) . . ?
C97 C94 C96 109.2(4) . . ?
C97 C94 C95 108.6(3) . . ?
N8 C20 C1 109.1(3) . . ?
C19 C20 N8 123.9(3) . . ?
C19 C20 C1 127.0(3) . . ?
C120 C121 H121 119.6 . . ?
C120 C121 C116 120.9(4) . . ?
C116 C121 H121 119.6 . . ?
N1 C40 C21 122.1(3) . . ?
N1 C40 C39 111.2(3) . . ?
C21 C40 C39 126.7(3) . . ?
C107 C102 C31 119.7(3) . . ?
C103 C102 C107 118.4(3) . . ?
C103 C102 C31 121.9(3) . . ?
C117 C116 C26 119.2(3) . . ?
C117 C116 C121 120.0(3) . . ?
C121 C116 C26 120.7(3) . . ?
C32 C33 H33 126.3 . . ?
C34 C33 C32 107.4(3) . . ?
C34 C33 H33 126.3 . . ?
C69 C70 C71 120.0(4) . . ?
C69 C70 H70 120.0 . . ?
C71 C70 H70 120.0 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C61 C64 H64A 109.5 . . ?
C61 C64 H64B 109.5 . . ?
C61 C64 H64C 109.5 . . ?
C13 C14 C55 116.0(3) . . ?
C15 C14 C13 126.2(3) . . ?
C15 C14 C55 117.8(3) . . ?
C37 C36 C89 117.7(3) . . ?
C37 C36 C35 127.0(3) . . ?
C35 C36 C89 115.3(3) . . ?
N4 C35 C36 125.7(3) . . ?
N4 C35 C34 109.2(3) . . ?
C36 C35 C34 125.0(3) . . ?
C72 C73 C79 123.2(3) . . ?
C74 C73 C72 117.8(4) . . ?
C74 C73 C79 119.0(4) . . ?
N9 C5 C4 121.2(3) . . ?
N9 C5 C6 111.2(3) . . ?
C4 C5 C6 127.6(3) . . ?
C38 C39 C40 106.2(3) . . ?
C38 C39 H39 126.9 . . ?
C40 C39 H39 126.9 . . ?
C3 C2 C1 114.1(3) . . ?
C23 C2 C3 122.1(4) . . ?
C23 C2 C1 122.3(3) . . ?
C59 C61 C62 108.4(3) . . ?
C64 C61 C59 112.3(3) . . ?
C64 C61 C63 108.6(3) . . ?
C64 C61 C62 108.7(3) . . ?
C63 C61 C59 109.9(3) . . ?
C63 C61 C62 108.8(3) . . ?
N7 C4 C3 122.6(3) . . ?
N7 C4 C5 117.1(3) . . ?
C5 C4 C3 120.3(3) . . ?
C106 C112 C114 108.7(3) . . ?
C106 C112 C115 112.7(3) . . ?
C113 C112 C106 109.5(3) . . ?
C113 C112 C114 109.7(4) . . ?
C113 C112 C115 108.7(4) . . ?
C115 C112 C114 107.5(4) . . ?
C5 C6 H6 127.0 . . ?
C7 C6 C5 106.1(3) . . ?
C7 C6 H6 127.0 . . ?
C92 C93 C98 121.9(3) . . ?
C88 C93 C92 117.9(3) . . ?
C88 C93 C98 120.2(3) . . ?
C104 C103 H103 118.8 . . ?
C102 C103 C104 122.4(3) . . ?
C102 C103 H103 118.8 . . ?
C117 C118 C126 121.4(4) . . ?
C119 C118 C117 117.9(3) . . ?
C119 C118 C126 120.8(3) . . ?
C120 C119 H119 118.5 . . ?
C118 C119 C120 123.1(3) . . ?
C118 C119 H119 118.5 . . ?
C42 C43 H43 119.3 . . ?
C42 C43 C44 121.5(4) . . ?
C44 C43 H43 119.3 . . ?
C32 C31 C102 116.9(3) . . ?
C30 C31 C32 125.8(3) . . ?
C30 C31 C102 117.3(3) . . ?
C28 C29 C30 107.0(3) . . ?
C28 C29 H29 126.5 . . ?
C30 C29 H29 126.5 . . ?
C69 C74 C73 121.0(3) . . ?
C69 C74 H74 119.5 . . ?
C73 C74 H74 119.5 . . ?
N7 C24 C23 119.1(3) . . ?
N7 C24 C25 139.0(3) . . ?
C23 C24 C25 101.3(3) . . ?
C120 C122 C125 109.6(4) . . ?
C124 C122 C120 113.2(3) . . ?
C124 C122 C123 108.1(4) . . ?
C124 C122 C125 107.8(4) . . ?
C123 C122 C120 109.6(4) . . ?
C123 C122 C125 108.3(4) . . ?
C94 C96 H96A 109.5 . . ?
C94 C96 H96B 109.5 . . ?
C94 C96 H96C 109.5 . . ?
H96A C96 H96B 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?
C104 C108 C111 108.2(3) . . ?
C104 C108 C109 109.7(3) . . ?
C110 C108 C104 113.5(3) . . ?
C110 C108 C111 108.0(3) . . ?
C110 C108 C109 108.2(4) . . ?
C111 C108 C109 109.1(4) . . ?
C93 C98 C100 109.0(3) . . ?
C99 C98 C93 110.2(3) . . ?
C99 C98 C100 109.0(4) . . ?
C99 C98 C101 109.0(4) . . ?
C101 C98 C93 113.2(4) . . ?
C101 C98 C100 106.3(4) . . ?
C33 C34 C35 107.6(3) . . ?
C33 C34 H34 126.2 . . ?
C35 C34 H34 126.2 . . ?
C128 C126 C118 109.2(3) . . ?
C128 C126 C129 106.9(4) . . ?
C128 C126 C127 108.9(4) . . ?
C129 C126 C118 110.8(4) . . ?
C127 C126 C118 112.3(3) . . ?
C127 C126 C129 108.5(4) . . ?
C8 C7 H7 126.1 . . ?
C6 C7 C8 107.8(3) . . ?
C6 C7 H7 126.1 . . ?
C108 C110 H11A 109.5 . . ?
C108 C110 H11B 109.5 . . ?
C108 C110 H11C 109.5 . . ?
H11A C110 H11B 109.5 . . ?
H11A C110 H11C 109.5 . . ?
H11B C110 H11C 109.5 . . ?
C42 C41 H41 120.2 . . ?
C42 C41 C46 119.7(4) . . ?
C46 C41 H41 120.2 . . ?
C61 C63 H63A 109.5 . . ?
C61 C63 H63B 109.5 . . ?
C61 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C94 C95 H95A 109.5 . . ?
C94 C95 H95B 109.5 . . ?
C94 C95 H95C 109.5 . . ?
H95A C95 H95B 109.5 . . ?
H95A C95 H95C 109.5 . . ?
H95B C95 H95C 109.5 . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C43 C44 C51 120.6(4) . . ?
C45 C44 C43 117.4(4) . . ?
C45 C44 C51 122.0(4) . . ?
N12 C87 H87 118.6 . . ?
N12 C87 C86 122.8(5) . . ?
C86 C87 H87 118.6 . . ?
C41 C46 C47 119.1(5) . . ?
C45 C46 C41 118.0(4) . . ?
C45 C46 C47 122.8(5) . . ?
C94 C97 H97A 109.5 . . ?
C94 C97 H97B 109.5 . . ?
C94 C97 H97C 109.5 . . ?
H97A C97 H97B 109.5 . . ?
H97A C97 H97C 109.5 . . ?
H97B C97 H97C 109.5 . . ?
C44 C45 C46 123.7(4) . . ?
C44 C45 H45 118.2 . . ?
C46 C45 H45 118.2 . . ?
C87 C86 H86 120.5 . . ?
C85 C86 C87 119.0(5) . . ?
C85 C86 H86 120.5 . . ?
C73 C79 C82 110.2(4) . . ?
C80 C79 C73 111.4(4) . . ?
C80 C79 C82 105.0(4) . . ?
C81 C79 C73 108.2(4) . . ?
C81 C79 C82 110.5(5) . . ?
C81 C79 C80 111.5(4) . . ?
C57 C65 C67 107.7(4) . . ?
C66 C65 C57 108.8(4) . . ?
C66 C65 C67 108.7(4) . . ?
C68 C65 C57 113.2(4) . . ?
C68 C65 C66 109.9(4) . . ?
C68 C65 C67 108.4(5) . . ?
C78 C75 C71 108.9(3) . . ?
C78 C75 C77 109.0(4) . . ?
C76 C75 C71 111.3(3) . . ?
C76 C75 C78 109.2(4) . . ?
C76 C75 C77 107.3(4) . . ?
C77 C75 C71 111.1(4) . . ?
C126 C128 H12A 109.5 . . ?
C126 C128 H12B 109.5 . . ?
C126 C128 H12C 109.5 . . ?
H12A C128 H12B 109.5 . . ?
H12A C128 H12C 109.5 . . ?
H12B C128 H12C 109.5 . . ?
C112 C114 H11D 109.5 . . ?
C112 C114 H11E 109.5 . . ?
C112 C114 H11F 109.5 . . ?
H11D C114 H11E 109.5 . . ?
H11D C114 H11F 109.5 . . ?
H11E C114 H11F 109.5 . . ?
C75 C78 H78A 109.5 . . ?
C75 C78 H78B 109.5 . . ?
C75 C78 H78C 109.5 . . ?
H78A C78 H78B 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C122 C124 H12D 109.5 . . ?
C122 C124 H12E 109.5 . . ?
C122 C124 H12F 109.5 . . ?
H12D C124 H12E 109.5 . . ?
H12D C124 H12F 109.5 . . ?
H12E C124 H12F 109.5 . . ?
C75 C76 H76A 109.5 . . ?
C75 C76 H76B 109.5 . . ?
C75 C76 H76C 109.5 . . ?
H76A C76 H76B 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C108 C111 H11G 109.5 . . ?
C108 C111 H11H 109.5 . . ?
C108 C111 H11I 109.5 . . ?
H11G C111 H11H 109.5 . . ?
H11G C111 H11I 109.5 . . ?
H11H C111 H11I 109.5 . . ?
C75 C77 H77A 109.5 . . ?
C75 C77 H77B 109.5 . . ?
C75 C77 H77C 109.5 . . ?
H77A C77 H77B 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
C112 C113 H11J 109.5 . . ?
C112 C113 H11K 109.5 . . ?
C112 C113 H11L 109.5 . . ?
H11J C113 H11K 109.5 . . ?
H11J C113 H11L 109.5 . . ?
H11K C113 H11L 109.5 . . ?
C112 C115 H11M 109.5 . . ?
C112 C115 H11N 109.5 . . ?
C112 C115 H11O 109.5 . . ?
H11M C115 H11N 109.5 . . ?
H11M C115 H11O 109.5 . . ?
H11N C115 H11O 109.5 . . ?
C122 C123 H12G 109.5 . . ?
C122 C123 H12H 109.5 . . ?
C122 C123 H12I 109.5 . . ?
H12G C123 H12H 109.5 . . ?
H12G C123 H12I 109.5 . . ?
H12H C123 H12I 109.5 . . ?
C108 C109 H10A 109.5 . . ?
C108 C109 H10B 109.5 . . ?
C108 C109 H10C 109.5 . . ?
H10A C109 H10B 109.5 . . ?
H10A C109 H10C 109.5 . . ?
H10B C109 H10C 109.5 . . ?
N12 C83 H83 118.6 . . ?
N12 C83 C84 122.8(5) . . ?
C84 C83 H83 118.6 . . ?
C79 C82 H82A 109.5 . . ?
C79 C82 H82B 109.5 . . ?
C79 C82 H82C 109.5 . . ?
H82A C82 H82B 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C98 C99 H99A 109.5 . . ?
C98 C99 H99B 109.5 . . ?
C98 C99 H99C 109.5 . . ?
H99A C99 H99B 109.5 . . ?
H99A C99 H99C 109.5 . . ?
H99B C99 H99C 109.5 . . ?
C126 C129 H12J 109.5 . . ?
C126 C129 H12K 109.5 . . ?
C126 C129 H12L 109.5 . . ?
H12J C129 H12K 109.5 . . ?
H12J C129 H12L 109.5 . . ?
H12K C129 H12L 109.5 . . ?
C86 C85 H85 120.5 . . ?
C84 C85 C86 119.0(5) . . ?
C84 C85 H85 120.5 . . ?
C79 C80 H80A 109.5 . . ?
C79 C80 H80B 109.5 . . ?
C79 C80 H80C 109.5 . . ?
H80A C80 H80B 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C122 C125 H12M 109.5 . . ?
C122 C125 H12N 109.5 . . ?
C122 C125 H12O 109.5 . . ?
H12M C125 H12N 109.5 . . ?
H12M C125 H12O 109.5 . . ?
H12N C125 H12O 109.5 . . ?
C44 C51 C53 109.7(4) . . ?
C54 C51 C44 114.0(4) . . ?
C54 C51 C53 105.1(5) . . ?
C52 C51 C44 108.4(5) . . ?
C52 C51 C54 110.1(5) . . ?
C52 C51 C53 109.5(5) . . ?
C98 C100 H10D 109.5 . . ?
C98 C100 H10E 109.5 . . ?
C98 C100 H10F 109.5 . . ?
H10D C100 H10E 109.5 . . ?
H10D C100 H10F 109.5 . . ?
H10E C100 H10F 109.5 . . ?
C98 C101 H10G 109.5 . . ?
C98 C101 H10H 109.5 . . ?
C98 C101 H10I 109.5 . . ?
H10G C101 H10H 109.5 . . ?
H10G C101 H10I 109.5 . . ?
H10H C101 H10I 109.5 . . ?
C126 C127 H12P 109.5 . . ?
C126 C127 H12Q 109.5 . . ?
C126 C127 H12R 109.5 . . ?
H12P C127 H12Q 109.5 . . ?
H12P C127 H12R 109.5 . . ?
H12Q C127 H12R 109.5 . . ?
N5 C130 H130 117.5 . . ?
N5 C130 C131 125.0(5) . . ?
C131 C130 H130 117.5 . . ?
C83 C84 H84 120.4 . . ?
C85 C84 C83 119.2(5) . . ?
C85 C84 H84 120.4 . . ?
C79 C81 H81A 109.5 . . ?
C79 C81 H81B 109.5 . . ?
C79 C81 H81C 109.5 . . ?
H81A C81 H81B 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
C65 C66 H66A 109.5 . . ?
C65 C66 H66B 109.5 . . ?
C65 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C65 C68 H68A 109.5 . . ?
C65 C68 H68B 109.5 . . ?
C65 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C65 C67 H67A 109.5 . . ?
C65 C67 H67B 109.5 . . ?
C65 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C51 C54 H54A 109.5 . . ?
C51 C54 H54B 109.5 . . ?
C51 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C46 C47 C48 109.9(6) . . ?
C49 C47 C46 109.7(5) . . ?
C49 C47 C48 107.2(6) . . ?
C50 C47 C46 110.3(5) . . ?
C50 C47 C49 114.8(7) . . ?
C50 C47 C48 104.6(7) . . ?
C130 C131 H131 120.6 . . ?
C132 C131 C130 118.7(5) . . ?
C132 C131 H131 120.6 . . ?
N5 C134 H134 118.4 . . ?
N5 C134 C133 123.3(6) . . ?
C133 C134 H134 118.4 . . ?
C51 C53 H53A 109.5 . . ?
C51 C53 H53B 109.5 . . ?
C51 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C131 C132 H132 120.1 . . ?
C131 C132 C133 119.8(6) . . ?
C133 C132 H132 120.1 . . ?
C47 C49 H49A 109.5 . . ?
C47 C49 H49B 109.5 . . ?
C47 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C47 C50 H50A 109.5 . . ?
C47 C50 H50B 109.5 . . ?
C47 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C134 C133 C132 115.4(6) . . ?
C134 C133 H133 122.3 . . ?
C132 C133 H133 122.3 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.324
_oxdiff_exptl_absorpt_empirical_full_min 0.792
####################################################################### 
# 
# 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_exp_2089_sq
_database_code_depnum_ccdc_archive 'CCDC 2279482'
loop_
_audit_author_name
_audit_author_address
'Jianxin Song'
;Hunan Normal University
China
;
_audit_update_record             
;
2023-07-05 deposited with the CCDC.	2023-08-30 downloaded from the CCDC.
;
_audit_creation_date             2023-07-05
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C124 H141 N9 Ni2'
_chemical_formula_sum            'C124 H141 N9 Ni2'
_chemical_formula_weight         1874.87
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C100 H100 N9 Ni'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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'
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                   15.0711(8)
_cell_length_b                   17.7558(9)
_cell_length_c                   47.125(4)
_cell_angle_alpha                90
_cell_angle_beta                 97.378(6)
_cell_angle_gamma                90
_cell_volume                     12506.3(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4054
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      70.1090
_cell_measurement_theta_min      2.9540
_shelx_estimated_absorpt_T_max   0.932
_shelx_estimated_absorpt_T_min   0.870
_exptl_absorpt_coefficient_mu    0.714
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.31241
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    0.996
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             4016
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1052
_diffrn_reflns_av_unetI/netI     0.1993
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       56
_diffrn_reflns_limit_l_min       -52
_diffrn_reflns_number            43654
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        66.600
_diffrn_reflns_theta_max         66.600
_diffrn_reflns_theta_min         2.662
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0697
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -33.00  51.00   1.00    3.00    --   34.73 -57.00 -60.00   84
  2  ω     33.00  61.00   1.00    3.00    --   34.73 -77.00-180.00   28
  3  ω     59.00 107.00   1.00   12.00    --  105.88 -94.00-120.00   48
  4  ω     63.00  89.00   1.00   12.00    --  105.88 -94.00 -60.00   26
  5  ω     51.00  93.00   1.00   12.00    --  105.88 -94.00  30.00   42
  6  ω     37.00  83.00   1.00   12.00    --  105.88 -94.00   0.00   46
  7  ω     21.00  47.00   1.00    3.00    --   34.73 -99.00 120.00   26
  8  ω     44.00  70.00   1.00   12.00    --  105.88 -94.00 150.00   26
  9  ω     50.00 173.00   1.00   12.00    --  105.88   0.00  90.00  123
 10  ω     92.00 166.00   1.00   12.00    --  105.88  61.00 120.00   74
 11  ω     39.00 101.00   1.00    3.00    --   34.73  38.00  30.00   62
 12  ω     67.00 100.00   1.00    3.00    --   34.73  57.00-150.00   33
 13  ω     43.00 110.00   1.00   12.00    --  105.88 -45.00-150.00   67
 14  ω      8.00  39.00   1.00    3.00    --   34.73  77.00 -60.00   31
 15  ω    -31.00  43.00   1.00    3.00    --   34.73 -57.00  60.00   74
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0729363000
_diffrn_orient_matrix_UB_12      0.0110393000
_diffrn_orient_matrix_UB_13      -0.0257653000
_diffrn_orient_matrix_UB_21      0.0724956000
_diffrn_orient_matrix_UB_22      0.0199491000
_diffrn_orient_matrix_UB_23      -0.0189940000
_diffrn_orient_matrix_UB_31      0.0075377000
_diffrn_orient_matrix_UB_32      -0.0836716000
_diffrn_orient_matrix_UB_33      -0.0079183000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10689
_reflns_number_total             22054
_reflns_odcompleteness_completeness 99.81
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.49
_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 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.580
_refine_diff_density_min         -0.483
_refine_diff_density_rms         0.077
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.967
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1282
_refine_ls_number_reflns         22054
_refine_ls_number_restraints     500
_refine_ls_R_factor_all          0.1581
_refine_ls_R_factor_gt           0.0843
_refine_ls_restrained_S_all      0.961
_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)+(0.0612P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1898
_refine_ls_wR_factor_ref         0.2468
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C1AA-C2AA
 2.5 with sigma of 0.02
 C1AA-C51
 2.5 with sigma of 0.02
 C2AA-C51
 2.5 with sigma of 0.02
 C57-C51
 2.5 with sigma of 0.02
 C56-C58
 2.5 with sigma of 0.02
 C57-C56
 2.5 with sigma of 0.02
 C57-C58
 2.5 with sigma of 0.02
 C58-C51
 2.5 with sigma of 0.02
 C56-C51
 2.5 with sigma of 0.02
 C2AA-C0AA
 2.5 with sigma of 0.02
 C0AA-C1AA
 2.5 with sigma of 0.02
 C0AA-C51
 2.5 with sigma of 0.02
 C55-C2AA = C56-C55 = C55-C0AA = C57-C55 = C55-C1AA = C58-C55 = C55-C51
 1.55 with sigma of 0.02
3. Rigid bond restraints
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
Uanis(C55) \\sim Ueq, Uanis(C56) \\sim Ueq, Uanis(C57) \\sim Ueq, Uanis(C58)
\\sim Ueq, Uanis(C1AA) \\sim Ueq, Uanis(C2AA) \\sim Ueq, Uanis(C0AA) \\sim Ueq:
with sigma of 0.005 and sigma for terminal atoms of 0.01
5. Others
 Sof(C1AA)=Sof(H1AA)=Sof(H1AB)=Sof(H1AC)=Sof(C2AA)=Sof(H2AA)=Sof(H2AB)=
 Sof(H2AC)=Sof(C0AA)=Sof(H0AA)=Sof(H0AB)=Sof(H0AC)=1-FVAR(1)
 Sof(C56)=Sof(H56A)=Sof(H56B)=Sof(H56C)=Sof(C57)=Sof(H57A)=Sof(H57B)=Sof(H57C)=
 Sof(C58)=Sof(H58A)=Sof(H58B)=Sof(H58C)=FVAR(1)
6.a Me refined with riding coordinates:
 C0AA(H0AA,H0AB,H0AC)
6.b Aromatic/amide H refined with riding coordinates:
 N5(H5), C1(H1), C6(H6), C7(H7), C11(H11), C12(H12), C16(H16), C17(H17),
 C21(H21), C23(H23), C25(H25), C35(H35), C37(H37), C39(H39), C50(H50), C52(H52),
  C54(H54), C68(H68), C69(H69), C73(H73), C74(H74), C78(H78), C79(H79),
 C81(H81), C83(H83), C85(H85), C87(H87), C98(H98), C100(H100), C102(H102),
 C112(H112), C114(H114), C116(H116)
6.c Idealised Me refined as rotating group:
 C28(H28A,H28B,H28C), C29(H29A,H29B,H29C), C30(H30A,H30B,H30C), C32(H32A,H32B,
 H32C), C33(H33A,H33B,H33C), C34(H34A,H34B,H34C), C42(H42A,H42B,H42C), C43(H43A,
 H43B,H43C), C44(H44A,H44B,H44C), C46(H46A,H46B,H46C), C47(H47A,H47B,H47C),
 C48(H48A,H48B,H48C), C56(H56A,H56B,H56C), C57(H57A,H57B,H57C), C58(H58A,H58B,
 H58C), C60(H60A,H60B,H60C), C61(H61A,H61B,H61C), C62(H62A,H62B,H62C), C90(H90A,
 H90B,H90C), C91(H91A,H91B,H91C), C92(H92A,H92B,H92C), C94(H94A,H94B,H94C),
 C95(H95A,H95B,H95C), C96(H96A,H96B,H96C), C104(H10A,H10B,H10C), C105(H10D,H10E,
 H10F), C106(H10G,H10H,H10I), C108(H10J,H10K,H10L), C109(H10M,H10N,H10O),
 C110(H11A,H11B,H11C), C118(H11D,H11E,H11F), C119(H11G,H11H,H11I), C120(H12A,
 H12B,H12C), C122(H12D,H12E,H12F), C123(H12G,H12H,H12I), C124(H12J,H12K,H12L),
 C1AA(H1AA,H1AB,H1AC), C2AA(H2AA,H2AB,H2AC)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.60093(5) 0.27214(5) 0.35819(2) 0.0232(2) Uani 1 1 d . U . . .
Ni2 Ni 0.82920(5) 0.29376(4) 0.17747(2) 0.0212(2) Uani 1 1 d . U . . .
N1 N 0.4811(3) 0.2422(3) 0.34268(10) 0.0302(10) Uani 1 1 d . U . . .
N2 N 0.5738(3) 0.2466(2) 0.39615(9) 0.0246(9) Uani 1 1 d . U . . .
N3 N 0.7149(3) 0.3137(2) 0.37453(10) 0.0262(9) Uani 1 1 d . U . . .
N4 N 0.6334(3) 0.2856(2) 0.31955(9) 0.0234(9) Uani 1 1 d . U . . .
N5 N 0.6244(3) 0.2408(2) 0.24406(10) 0.0274(10) Uani 1 1 d . U . . .
H5 H 0.577539 0.214116 0.238778 0.033 Uiso 1 1 calc R . . . .
N6 N 0.7151(3) 0.2423(2) 0.17524(10) 0.0240(9) Uani 1 1 d . U . . .
N7 N 0.8459(3) 0.2556(2) 0.14014(9) 0.0229(9) Uani 1 1 d . U . . .
N8 N 0.9391(3) 0.3495(2) 0.17864(9) 0.0208(8) Uani 1 1 d . U . . .
N9 N 0.8160(3) 0.3280(2) 0.21590(9) 0.0222(9) Uani 1 1 d . U . . .
C1 C 0.8446(3) 0.3806(3) 0.26153(12) 0.0251(11) Uani 1 1 d . U . . .
H1 H 0.871333 0.409691 0.276660 0.030 Uiso 1 1 calc R . . . .
C2 C 0.7738(3) 0.3315(3) 0.26206(12) 0.0233(10) Uani 1 1 d . U . . .
C3 C 0.7558(3) 0.3010(3) 0.23303(12) 0.0228(10) Uani 1 1 d . U . . .
C4 C 0.6824(3) 0.2579(3) 0.22440(12) 0.0240(10) Uani 1 1 d . U . . .
C5 C 0.6592(3) 0.2351(3) 0.19607(11) 0.0213(10) Uani 1 1 d . U . . .
C6 C 0.5765(3) 0.2023(3) 0.18513(12) 0.0301(12) Uani 1 1 d . U . . .
H6 H 0.529347 0.191209 0.195357 0.036 Uiso 1 1 calc R . . . .
C7 C 0.5792(4) 0.1899(3) 0.15679(12) 0.0291(12) Uani 1 1 d . U . . .
H7 H 0.532975 0.170788 0.143831 0.035 Uiso 1 1 calc R . . . .
C8 C 0.6649(3) 0.2114(3) 0.15058(12) 0.0250(10) Uani 1 1 d . U . . .
C9 C 0.6980(3) 0.2005(3) 0.12490(12) 0.0249(11) Uani 1 1 d . U . . .
C10 C 0.7834(3) 0.2173(3) 0.12093(11) 0.0236(10) Uani 1 1 d . U . . .
C11 C 0.8243(4) 0.1954(3) 0.09638(12) 0.0299(12) Uani 1 1 d . U . . .
H11 H 0.796741 0.169622 0.080459 0.036 Uiso 1 1 calc R . . . .
C12 C 0.9094(4) 0.2187(3) 0.10054(12) 0.0290(12) Uani 1 1 d . U . . .
H12 H 0.951994 0.211058 0.088199 0.035 Uiso 1 1 calc R . . . .
C13 C 0.9233(3) 0.2578(3) 0.12772(12) 0.0246(11) Uani 1 1 d . U . . .
C14 C 0.9996(3) 0.2997(3) 0.13659(12) 0.0246(11) Uani 1 1 d . U . . .
C15 C 1.0027(3) 0.3471(3) 0.15962(12) 0.0244(11) Uani 1 1 d . U . . .
C16 C 1.0717(3) 0.4016(3) 0.16749(12) 0.0284(12) Uani 1 1 d . U . . .
H16 H 1.121786 0.409949 0.158278 0.034 Uiso 1 1 calc R . . . .
C17 C 1.0505(3) 0.4389(3) 0.19087(12) 0.0283(12) Uani 1 1 d . U . . .
H17 H 1.081808 0.478976 0.200079 0.034 Uiso 1 1 calc R . . . .
C18 C 0.9707(3) 0.4051(3) 0.19871(12) 0.0238(10) Uani 1 1 d . U . . .
C19 C 0.9389(3) 0.4188(3) 0.22401(11) 0.0238(10) Uani 1 1 d . U . . .
C20 C 0.8686(3) 0.3779(3) 0.23348(12) 0.0237(11) Uani 1 1 d . U . . .
C21 C 0.9370(3) 0.5459(3) 0.24633(12) 0.0255(11) Uani 1 1 d . U . . .
H21 H 0.879216 0.551956 0.237021 0.031 Uiso 1 1 calc R . . . .
C22 C 0.9826(3) 0.4792(3) 0.24327(12) 0.0236(11) Uani 1 1 d . U . . .
C23 C 1.0689(3) 0.4684(3) 0.25808(12) 0.0256(11) Uani 1 1 d . U . . .
H23 H 1.098164 0.422744 0.256574 0.031 Uiso 1 1 calc R . . . .
C24 C 1.1110(3) 0.5265(3) 0.27518(12) 0.0274(11) Uani 1 1 d . U . . .
C25 C 1.0641(3) 0.5929(3) 0.27719(13) 0.0303(13) Uani 1 1 d . U . . .
H25 H 1.091618 0.631751 0.288286 0.036 Uiso 1 1 calc R . . . .
C26 C 0.9774(4) 0.6047(3) 0.26339(14) 0.0321(13) Uani 1 1 d . U . . .
C27 C 0.9290(4) 0.6798(3) 0.26575(16) 0.0418(15) Uani 1 1 d . U . . .
C28 C 0.8356(4) 0.6829(3) 0.24828(16) 0.0468(17) Uani 1 1 d . U . . .
H28A H 0.840553 0.672760 0.228529 0.070 Uiso 1 1 calc GR . . . .
H28B H 0.810331 0.732050 0.249998 0.070 Uiso 1 1 calc GR . . . .
H28C H 0.797729 0.645814 0.255390 0.070 Uiso 1 1 calc GR . . . .
C29 C 0.9205(5) 0.6950(4) 0.29777(16) 0.0585(19) Uani 1 1 d . U . . .
H29A H 0.884110 0.656656 0.304788 0.088 Uiso 1 1 calc GR . . . .
H29B H 0.893341 0.743366 0.299625 0.088 Uiso 1 1 calc GR . . . .
H29C H 0.978903 0.694446 0.308659 0.088 Uiso 1 1 calc GR . . . .
C30 C 0.9848(4) 0.7421(3) 0.25413(18) 0.060(2) Uani 1 1 d . U . . .
H30A H 1.042971 0.743772 0.265141 0.090 Uiso 1 1 calc GR . . . .
H30B H 0.955485 0.789764 0.255511 0.090 Uiso 1 1 calc GR . . . .
H30C H 0.990893 0.731946 0.234472 0.090 Uiso 1 1 calc GR . . . .
C31 C 1.2074(4) 0.5155(3) 0.28970(14) 0.0348(13) Uani 1 1 d . U . . .
C32 C 1.2195(4) 0.5518(3) 0.31978(14) 0.0416(15) Uani 1 1 d . U . . .
H32A H 1.197525 0.602551 0.318471 0.062 Uiso 1 1 calc GR . . . .
H32B H 1.281809 0.551947 0.327272 0.062 Uiso 1 1 calc GR . . . .
H32C H 1.186660 0.523297 0.332275 0.062 Uiso 1 1 calc GR . . . .
C33 C 1.2698(4) 0.5546(4) 0.27050(15) 0.0446(16) Uani 1 1 d . U . . .
H33A H 1.263629 0.530762 0.252078 0.067 Uiso 1 1 calc GR . . . .
H33B H 1.330752 0.550593 0.279280 0.067 Uiso 1 1 calc GR . . . .
H33C H 1.253777 0.606831 0.268269 0.067 Uiso 1 1 calc GR . . . .
C34 C 1.2345(4) 0.4326(3) 0.29354(15) 0.0433(16) Uani 1 1 d . U . . .
H34A H 1.194858 0.407695 0.304896 0.065 Uiso 1 1 calc GR . . . .
H34B H 1.294720 0.429471 0.302983 0.065 Uiso 1 1 calc GR . . . .
H34C H 1.230888 0.408825 0.275137 0.065 Uiso 1 1 calc GR . . . .
C35 C 1.1031(3) 0.3578(3) 0.10511(12) 0.0280(12) Uani 1 1 d . U . . .
H35 H 1.072721 0.403145 0.105994 0.034 Uiso 1 1 calc R . . . .
C36 C 1.0762(3) 0.2957(3) 0.11974(11) 0.0240(11) Uani 1 1 d . U . . .
C37 C 1.1215(4) 0.2269(3) 0.11775(13) 0.0306(12) Uani 1 1 d . U . . .
H37 H 1.104253 0.184895 0.127482 0.037 Uiso 1 1 calc R . . . .
C38 C 1.1918(4) 0.2210(3) 0.10140(13) 0.0338(13) Uani 1 1 d . U . . .
C39 C 1.2172(4) 0.2853(3) 0.08762(13) 0.0353(13) Uani 1 1 d . U . . .
H39 H 1.264915 0.281858 0.076970 0.042 Uiso 1 1 calc R . . . .
C40 C 1.1751(4) 0.3538(3) 0.08905(13) 0.0330(12) Uani 1 1 d . U . . .
C41 C 1.2082(4) 0.4230(4) 0.07409(15) 0.0419(15) Uani 1 1 d . U . . .
C42 C 1.2036(6) 0.4061(5) 0.04174(16) 0.067(2) Uani 1 1 d . U . . .
H42A H 1.245747 0.367253 0.038821 0.101 Uiso 1 1 calc GR . . . .
H42B H 1.217770 0.450934 0.031857 0.101 Uiso 1 1 calc GR . . . .
H42C H 1.144310 0.389705 0.034459 0.101 Uiso 1 1 calc GR . . . .
C43 C 1.3038(5) 0.4402(4) 0.08628(19) 0.064(2) Uani 1 1 d . U . . .
H43A H 1.308615 0.441545 0.106791 0.095 Uiso 1 1 calc GR . . . .
H43B H 1.320756 0.488253 0.079324 0.095 Uiso 1 1 calc GR . . . .
H43C H 1.342575 0.401897 0.080483 0.095 Uiso 1 1 calc GR . . . .
C44 C 1.1504(5) 0.4934(4) 0.07752(17) 0.059(2) Uani 1 1 d . U . . .
H44A H 1.089868 0.483883 0.069207 0.089 Uiso 1 1 calc GR . . . .
H44B H 1.173780 0.535393 0.067999 0.089 Uiso 1 1 calc GR . . . .
H44C H 1.151491 0.504799 0.097477 0.089 Uiso 1 1 calc GR . . . .
C45 C 1.2427(5) 0.1470(4) 0.09827(16) 0.0497(17) Uani 1 1 d . U . . .
C46 C 1.2267(6) 0.1222(5) 0.0675(2) 0.087(3) Uani 1 1 d . U . . .
H46A H 1.243242 0.162005 0.055411 0.130 Uiso 1 1 calc GR . . . .
H46B H 1.164569 0.110301 0.062404 0.130 Uiso 1 1 calc GR . . . .
H46C H 1.262238 0.078348 0.064955 0.130 Uiso 1 1 calc GR . . . .
C47 C 1.2156(5) 0.0863(4) 0.1185(2) 0.075(3) Uani 1 1 d . U . . .
H47A H 1.224904 0.104607 0.137813 0.113 Uiso 1 1 calc GR . . . .
H47B H 1.251228 0.042003 0.116973 0.113 Uiso 1 1 calc GR . . . .
H47C H 1.153501 0.074042 0.113406 0.113 Uiso 1 1 calc GR . . . .
C48 C 1.3443(4) 0.1603(4) 0.10656(17) 0.0542(18) Uani 1 1 d . U . . .
H48A H 1.364220 0.198746 0.094501 0.081 Uiso 1 1 calc GR . . . .
H48B H 1.376193 0.114458 0.104137 0.081 Uiso 1 1 calc GR . . . .
H48C H 1.355535 0.176115 0.126180 0.081 Uiso 1 1 calc GR . . . .
C49 C 0.6369(3) 0.1641(3) 0.10111(12) 0.0255(11) Uani 1 1 d . U . . .
C50 C 0.6087(3) 0.0900(3) 0.10314(12) 0.0286(12) Uani 1 1 d . U . . .
H50 H 0.629373 0.061963 0.119326 0.034 Uiso 1 1 calc R . . . .
C51 C 0.5497(4) 0.0565(3) 0.08121(13) 0.0330(12) Uani 1 1 d D U . . .
C52 C 0.5213(4) 0.1008(3) 0.05749(13) 0.0346(13) Uani 1 1 d . U . . .
H52 H 0.482011 0.079750 0.042811 0.041 Uiso 1 1 calc R . . . .
C53 C 0.5482(4) 0.1746(3) 0.05446(13) 0.0316(12) Uani 1 1 d . U . . .
C54 C 0.6070(4) 0.2063(3) 0.07676(12) 0.0283(11) Uani 1 1 d . U . . .
H54 H 0.626226 0.255705 0.075309 0.034 Uiso 1 1 calc R . . . .
C55 C 0.5200(4) -0.0262(3) 0.08393(14) 0.0432(15) Uani 1 1 d D U . . .
C56 C 0.4862(9) -0.0371(6) 0.1130(2) 0.069(3) Uani 0.692(11) 1 d D U P A 1
H56A H 0.536211 -0.038112 0.127827 0.103 Uiso 0.692(11) 1 calc GR . P A 1
H56B H 0.454118 -0.083824 0.112963 0.103 Uiso 0.692(11) 1 calc GR . P A 1
H56C H 0.447178 0.003725 0.116374 0.103 Uiso 0.692(11) 1 calc GR . P A 1
C57 C 0.4371(7) -0.0429(6) 0.0611(3) 0.066(3) Uani 0.692(11) 1 d D U P A 1
H57A H 0.390113 -0.007797 0.063423 0.099 Uiso 0.692(11) 1 calc GR . P A 1
H57B H 0.416352 -0.093254 0.063690 0.099 Uiso 0.692(11) 1 calc GR . P A 1
H57C H 0.454097 -0.037896 0.042255 0.099 Uiso 0.692(11) 1 calc GR . P A 1
C58 C 0.5950(7) -0.0769(6) 0.0794(3) 0.076(4) Uani 0.692(11) 1 d D U P A 1
H58A H 0.613973 -0.066590 0.061136 0.114 Uiso 0.692(11) 1 calc GR . P A 1
H58B H 0.575675 -0.128293 0.080023 0.114 Uiso 0.692(11) 1 calc GR . P A 1
H58C H 0.644060 -0.068575 0.094230 0.114 Uiso 0.692(11) 1 calc GR . P A 1
C59 C 0.5126(4) 0.2230(4) 0.02824(14) 0.0466(16) Uani 1 1 d . U . . .
C60 C 0.5000(8) 0.1741(5) 0.00101(17) 0.103(4) Uani 1 1 d . U . . .
H60A H 0.486863 0.205856 -0.015474 0.154 Uiso 1 1 calc GR . . . .
H60B H 0.451408 0.139600 0.001964 0.154 Uiso 1 1 calc GR . . . .
H60C H 0.553900 0.146301 -0.000430 0.154 Uiso 1 1 calc GR . . . .
C61 C 0.4256(6) 0.2586(7) 0.0340(2) 0.119(5) Uani 1 1 d . U . . .
H61A H 0.382537 0.219904 0.036198 0.179 Uiso 1 1 calc GR . . . .
H61B H 0.403429 0.290693 0.018312 0.179 Uiso 1 1 calc GR . . . .
H61C H 0.435687 0.287895 0.051273 0.179 Uiso 1 1 calc GR . . . .
C62 C 0.5767(5) 0.2869(4) 0.02290(15) 0.0578(19) Uani 1 1 d . U . . .
H62A H 0.583680 0.320225 0.039080 0.087 Uiso 1 1 calc GR . . . .
H62B H 0.552765 0.314358 0.006099 0.087 Uiso 1 1 calc GR . . . .
H62C H 0.633862 0.266197 0.020190 0.087 Uiso 1 1 calc GR . . . .
C63 C 0.7141(3) 0.3077(3) 0.28190(12) 0.0243(10) Uani 1 1 d . U . . .
C64 C 0.6405(3) 0.2660(3) 0.27191(12) 0.0251(11) Uani 1 1 d . U . . .
C65 C 0.5865(3) 0.2560(3) 0.29456(12) 0.0252(11) Uani 1 1 d . U . . .
C66 C 0.4985(3) 0.2356(3) 0.29135(12) 0.0271(11) Uani 1 1 d . U . . .
C67 C 0.4478(3) 0.2358(3) 0.31390(13) 0.0314(12) Uani 1 1 d . U . . .
C68 C 0.3518(4) 0.2263(4) 0.31055(13) 0.0383(14) Uani 1 1 d . U . . .
H68 H 0.313783 0.222103 0.293441 0.046 Uiso 1 1 calc R . . . .
C69 C 0.3282(4) 0.2249(4) 0.33726(13) 0.0416(15) Uani 1 1 d . U . . .
H69 H 0.270317 0.220836 0.341964 0.050 Uiso 1 1 calc R . . . .
C70 C 0.4087(3) 0.2308(3) 0.35711(12) 0.0294(12) Uani 1 1 d . U . . .
C71 C 0.4119(4) 0.2166(3) 0.38596(12) 0.0293(11) Uani 1 1 d . U . . .
C72 C 0.4937(3) 0.2211(3) 0.40379(12) 0.0286(11) Uani 1 1 d . U . . .
C73 C 0.5057(4) 0.1981(3) 0.43347(13) 0.0345(13) Uani 1 1 d . U . . .
H73 H 0.462698 0.177084 0.443580 0.041 Uiso 1 1 calc R . . . .
C74 C 0.5915(4) 0.2130(3) 0.44355(13) 0.0322(12) Uani 1 1 d . U . . .
H74 H 0.618823 0.203458 0.462035 0.039 Uiso 1 1 calc R . . . .
C75 C 0.6333(3) 0.2457(3) 0.42137(12) 0.0287(11) Uani 1 1 d . U . . .
C76 C 0.7169(3) 0.2791(3) 0.42469(12) 0.0258(11) Uani 1 1 d . U . . .
C77 C 0.7528(4) 0.3150(3) 0.40314(12) 0.0294(11) Uani 1 1 d . U . . .
C78 C 0.8369(4) 0.3546(3) 0.40591(13) 0.0353(13) Uani 1 1 d . U . . .
H78 H 0.874799 0.363090 0.422781 0.042 Uiso 1 1 calc R . . . .
C79 C 0.8502(4) 0.3771(3) 0.37959(12) 0.0334(13) Uani 1 1 d . U . . .
H79 H 0.898369 0.404992 0.374808 0.040 Uiso 1 1 calc R . . . .
C80 C 0.7757(3) 0.3497(3) 0.36023(13) 0.0288(11) Uani 1 1 d . U . . .
C81 C 0.7744(3) 0.3526(3) 0.33081(12) 0.0265(11) Uani 1 1 d . U . . .
H81 H 0.818823 0.379764 0.323327 0.032 Uiso 1 1 calc R . . . .
C82 C 0.7099(3) 0.3168(2) 0.31220(12) 0.0227(10) Uani 1 1 d . U . . .
C83 C 0.4419(3) 0.1431(3) 0.25229(12) 0.0290(12) Uani 1 1 d . U . . .
H83 H 0.465419 0.103897 0.264017 0.035 Uiso 1 1 calc R . . . .
C84 C 0.4507(3) 0.2170(3) 0.26215(12) 0.0260(11) Uani 1 1 d . U . . .
C85 C 0.4174(3) 0.2769(3) 0.24453(12) 0.0280(11) Uani 1 1 d . U . . .
H85 H 0.423998 0.326160 0.251180 0.034 Uiso 1 1 calc R . . . .
C86 C 0.3741(3) 0.2626(3) 0.21683(12) 0.0268(11) Uani 1 1 d . U . . .
C87 C 0.3644(3) 0.1893(3) 0.20771(12) 0.0268(11) Uani 1 1 d . U . . .
H87 H 0.334401 0.179958 0.189545 0.032 Uiso 1 1 calc R . . . .
C88 C 0.3978(3) 0.1271(3) 0.22472(13) 0.0286(12) Uani 1 1 d . U . . .
C89 C 0.3863(4) 0.0468(3) 0.21356(15) 0.0387(14) Uani 1 1 d . U . . .
C90 C 0.4355(5) -0.0122(3) 0.23383(17) 0.057(2) Uani 1 1 d . U . . .
H90A H 0.498796 -0.003462 0.235483 0.085 Uiso 1 1 calc GR . . . .
H90B H 0.422413 -0.061768 0.226254 0.085 Uiso 1 1 calc GR . . . .
H90C H 0.415846 -0.008236 0.252356 0.085 Uiso 1 1 calc GR . . . .
C91 C 0.4231(5) 0.0395(3) 0.18472(15) 0.0474(16) Uani 1 1 d . U . . .
H91A H 0.397519 0.078161 0.171950 0.071 Uiso 1 1 calc GR . . . .
H91B H 0.407620 -0.009009 0.176566 0.071 Uiso 1 1 calc GR . . . .
H91C H 0.486967 0.044874 0.187644 0.071 Uiso 1 1 calc GR . . . .
C92 C 0.2857(4) 0.0272(3) 0.20884(16) 0.0507(18) Uani 1 1 d . U . . .
H92A H 0.264247 0.021196 0.227036 0.076 Uiso 1 1 calc GR . . . .
H92B H 0.276895 -0.018782 0.198167 0.076 Uiso 1 1 calc GR . . . .
H92C H 0.253255 0.067177 0.198400 0.076 Uiso 1 1 calc GR . . . .
C93 C 0.3462(3) 0.3311(3) 0.19777(13) 0.0308(12) Uani 1 1 d . U . . .
C94 C 0.4301(4) 0.3756(4) 0.19268(15) 0.0429(15) Uani 1 1 d . U . . .
H94A H 0.458992 0.394583 0.210594 0.064 Uiso 1 1 calc GR . . . .
H94B H 0.413172 0.416962 0.180001 0.064 Uiso 1 1 calc GR . . . .
H94C H 0.470434 0.343164 0.184266 0.064 Uiso 1 1 calc GR . . . .
C95 C 0.2835(4) 0.3820(3) 0.21201(14) 0.0390(14) Uani 1 1 d . U . . .
H95A H 0.230600 0.354389 0.214932 0.059 Uiso 1 1 calc GR . . . .
H95B H 0.267131 0.424636 0.199945 0.059 Uiso 1 1 calc GR . . . .
H95C H 0.313131 0.398974 0.230123 0.059 Uiso 1 1 calc GR . . . .
C96 C 0.2994(5) 0.3070(4) 0.16836(14) 0.0458(16) Uani 1 1 d . U . . .
H96A H 0.338881 0.275717 0.159070 0.069 Uiso 1 1 calc GR . . . .
H96B H 0.283908 0.350909 0.156888 0.069 Uiso 1 1 calc GR . . . .
H96C H 0.246072 0.279364 0.170695 0.069 Uiso 1 1 calc GR . . . .
C97 C 0.3294(4) 0.1932(3) 0.39816(13) 0.0326(12) Uani 1 1 d . U . . .
C98 C 0.2859(4) 0.1274(3) 0.38827(14) 0.0406(15) Uani 1 1 d . U . . .
H98 H 0.310139 0.098138 0.374801 0.049 Uiso 1 1 calc R . . . .
C99 C 0.2067(5) 0.1041(4) 0.39809(16) 0.0518(18) Uani 1 1 d . U . . .
C100 C 0.1746(4) 0.1480(4) 0.41889(14) 0.0396(14) Uani 1 1 d . U . . .
H100 H 0.122626 0.132949 0.425994 0.047 Uiso 1 1 calc R . . . .
C101 C 0.2171(4) 0.2138(3) 0.42959(14) 0.0345(13) Uani 1 1 d . U . . .
C102 C 0.2938(4) 0.2355(3) 0.41882(13) 0.0321(12) Uani 1 1 d . U . . .
H102 H 0.322599 0.279583 0.425517 0.039 Uiso 1 1 calc R . . . .
C103 C 0.1612(7) 0.0328(6) 0.3865(2) 0.093(3) Uani 1 1 d . U . . .
C104 C 0.2208(9) -0.0360(5) 0.3958(3) 0.137(4) Uani 1 1 d . U . . .
H10A H 0.279159 -0.028661 0.390152 0.206 Uiso 1 1 calc GR . . . .
H10B H 0.194339 -0.080595 0.386889 0.206 Uiso 1 1 calc GR . . . .
H10C H 0.226061 -0.041418 0.416254 0.206 Uiso 1 1 calc GR . . . .
C105 C 0.0692(7) 0.0218(6) 0.3968(3) 0.145(6) Uani 1 1 d . U . . .
H10D H 0.077135 0.008112 0.416637 0.217 Uiso 1 1 calc GR . . . .
H10E H 0.037265 -0.017495 0.385783 0.217 Uiso 1 1 calc GR . . . .
H10F H 0.035743 0.067834 0.394250 0.217 Uiso 1 1 calc GR . . . .
C106 C 0.1490(6) 0.0366(7) 0.3532(2) 0.124(4) Uani 1 1 d . U . . .
H10G H 0.121519 -0.009097 0.345555 0.186 Uiso 1 1 calc GR . . . .
H10H H 0.206314 0.042495 0.346692 0.186 Uiso 1 1 calc GR . . . .
H10I H 0.111531 0.078661 0.346954 0.186 Uiso 1 1 calc GR . . . .
C107 C 0.1774(4) 0.2580(4) 0.45295(16) 0.0460(16) Uani 1 1 d . U . . .
C108 C 0.1875(5) 0.2070(4) 0.48038(14) 0.0526(17) Uani 1 1 d . U . . .
H10J H 0.157332 0.159951 0.476037 0.079 Uiso 1 1 calc GR . . . .
H10K H 0.161566 0.232003 0.495390 0.079 Uiso 1 1 calc GR . . . .
H10L H 0.249788 0.197718 0.486489 0.079 Uiso 1 1 calc GR . . . .
C109 C 0.0781(5) 0.2748(5) 0.44407(17) 0.063(2) Uani 1 1 d . U . . .
H10M H 0.071500 0.306514 0.427437 0.094 Uiso 1 1 calc GR . . . .
H10N H 0.054165 0.299897 0.459438 0.094 Uiso 1 1 calc GR . . . .
H10O H 0.046489 0.228419 0.439748 0.094 Uiso 1 1 calc GR . . . .
C110 C 0.2269(5) 0.3307(4) 0.46103(17) 0.063(2) Uani 1 1 d . U . . .
H11A H 0.288303 0.319657 0.467904 0.094 Uiso 1 1 calc GR . . . .
H11B H 0.199707 0.355736 0.475767 0.094 Uiso 1 1 calc GR . . . .
H11C H 0.224235 0.362767 0.444539 0.094 Uiso 1 1 calc GR . . . .
C111 C 0.7673(3) 0.2819(3) 0.45436(11) 0.0246(10) Uani 1 1 d . U . . .
C112 C 0.8020(3) 0.2162(3) 0.46772(12) 0.0291(12) Uani 1 1 d . U . . .
H112 H 0.795200 0.170646 0.457956 0.035 Uiso 1 1 calc R . . . .
C113 C 0.8472(4) 0.2179(3) 0.49574(12) 0.0303(12) Uani 1 1 d . U . . .
C114 C 0.8578(4) 0.2872(3) 0.50979(12) 0.0290(12) Uani 1 1 d . U . . .
H114 H 0.887244 0.288969 0.528370 0.035 Uiso 1 1 calc R . . . .
C115 C 0.8253(4) 0.3536(3) 0.49661(12) 0.0287(11) Uani 1 1 d . U . . .
C116 C 0.7790(3) 0.3497(3) 0.46940(12) 0.0282(11) Uani 1 1 d . U . . .
H116 H 0.754909 0.393586 0.460823 0.034 Uiso 1 1 calc R . . . .
C117 C 0.8358(4) 0.4303(3) 0.51196(14) 0.0332(13) Uani 1 1 d . U . . .
C118 C 0.9087(4) 0.4289(3) 0.53800(13) 0.0418(15) Uani 1 1 d . U . . .
H11D H 0.918035 0.478992 0.545457 0.063 Uiso 1 1 calc GR . . . .
H11E H 0.963455 0.410151 0.532277 0.063 Uiso 1 1 calc GR . . . .
H11F H 0.890105 0.396711 0.552498 0.063 Uiso 1 1 calc GR . . . .
C119 C 0.7454(4) 0.4521(4) 0.52154(17) 0.0541(19) Uani 1 1 d . U . . .
H11G H 0.701130 0.456550 0.505060 0.081 Uiso 1 1 calc GR . . . .
H11H H 0.751310 0.499387 0.531469 0.081 Uiso 1 1 calc GR . . . .
H11I H 0.727434 0.413937 0.534055 0.081 Uiso 1 1 calc GR . . . .
C120 C 0.8635(5) 0.4912(4) 0.49128(15) 0.0521(18) Uani 1 1 d . U . . .
H12A H 0.920372 0.478254 0.485524 0.078 Uiso 1 1 calc GR . . . .
H12B H 0.867863 0.539119 0.500785 0.078 Uiso 1 1 calc GR . . . .
H12C H 0.819325 0.493968 0.474704 0.078 Uiso 1 1 calc GR . . . .
C121 C 0.8828(4) 0.1440(3) 0.51005(15) 0.0406(15) Uani 1 1 d . U . . .
C122 C 0.9316(6) 0.1565(4) 0.54026(16) 0.063(2) Uani 1 1 d . U . . .
H12D H 0.981155 0.190040 0.539391 0.095 Uiso 1 1 calc GR . . . .
H12E H 0.953200 0.109160 0.548211 0.095 Uiso 1 1 calc GR . . . .
H12F H 0.891043 0.178180 0.552117 0.095 Uiso 1 1 calc GR . . . .
C123 C 0.9507(5) 0.1098(4) 0.49186(17) 0.0558(19) Uani 1 1 d . U . . .
H12G H 0.922738 0.103138 0.472548 0.084 Uiso 1 1 calc GR . . . .
H12H H 0.970664 0.061834 0.499684 0.084 Uiso 1 1 calc GR . . . .
H12I H 1.001038 0.142974 0.492031 0.084 Uiso 1 1 calc GR . . . .
C124 C 0.8054(5) 0.0889(4) 0.51143(17) 0.058(2) Uani 1 1 d . U . . .
H12J H 0.763914 0.109804 0.523118 0.088 Uiso 1 1 calc GR . . . .
H12K H 0.828330 0.042095 0.519567 0.088 Uiso 1 1 calc GR . . . .
H12L H 0.775523 0.080123 0.492482 0.088 Uiso 1 1 calc GR . . . .
C1AA C 0.5529(17) -0.0736(10) 0.0589(4) 0.063(6) Uani 0.308(11) 1 d D U P A 2
H1AA H 0.515005 -0.063386 0.041357 0.094 Uiso 0.308(11) 1 calc GR . P A 2
H1AB H 0.550327 -0.126275 0.063293 0.094 Uiso 0.308(11) 1 calc GR . P A 2
H1AC H 0.613381 -0.059907 0.056860 0.094 Uiso 0.308(11) 1 calc GR . P A 2
C2AA C 0.5675(17) -0.0638(11) 0.1117(4) 0.072(6) Uani 0.308(11) 1 d D U P A 2
H2AA H 0.630527 -0.067302 0.110584 0.107 Uiso 0.308(11) 1 calc GR . P A 2
H2AB H 0.543476 -0.113339 0.113603 0.107 Uiso 0.308(11) 1 calc GR . P A 2
H2AC H 0.557762 -0.033901 0.127983 0.107 Uiso 0.308(11) 1 calc GR . P A 2
C0AA C 0.4207(9) -0.0359(12) 0.0821(6) 0.069(6) Uani 0.308(11) 1 d D U P A 2
H0AA H 0.406831 -0.088298 0.083925 0.104 Uiso 0.308(11) 1 calc R . P A 2
H0AB H 0.398794 -0.008029 0.097212 0.104 Uiso 0.308(11) 1 calc R . P A 2
H0AC H 0.392716 -0.017562 0.063947 0.104 Uiso 0.308(11) 1 calc R . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 N1 1.934(5) . ?
Ni1 N2 1.939(4) . ?
Ni1 N3 1.936(4) . ?
Ni1 N4 1.960(4) . ?
Ni2 N6 1.939(4) . ?
Ni2 N7 1.932(4) . ?
Ni2 N8 1.924(4) . ?
Ni2 N9 1.945(4) . ?
N1 C67 1.389(7) . ?
N1 C70 1.372(7) . ?
N2 C72 1.380(7) . ?
N2 C75 1.394(7) . ?
N3 C77 1.396(7) . ?
N3 C80 1.365(7) . ?
N4 C65 1.396(7) . ?
N4 C82 1.364(7) . ?
N5 H5 0.8600 . ?
N5 C4 1.387(7) . ?
N5 C64 1.378(7) . ?
N6 C5 1.378(7) . ?
N6 C8 1.413(6) . ?
N7 C10 1.397(6) . ?
N7 C13 1.371(7) . ?
N8 C15 1.395(7) . ?
N8 C18 1.407(6) . ?
N9 C3 1.376(7) . ?
N9 C20 1.389(6) . ?
C1 H1 0.9300 . ?
C1 C2 1.381(7) . ?
C1 C20 1.415(8) . ?
C2 C3 1.464(7) . ?
C2 C63 1.441(7) . ?
C3 C4 1.364(7) . ?
C4 C5 1.396(7) . ?
C5 C6 1.412(7) . ?
C6 H6 0.9300 . ?
C6 C7 1.359(8) . ?
C7 H7 0.9300 . ?
C7 C8 1.414(7) . ?
C8 C9 1.380(8) . ?
C9 C10 1.357(7) . ?
C9 C49 1.502(7) . ?
C10 C11 1.433(8) . ?
C11 H11 0.9300 . ?
C11 C12 1.337(8) . ?
C12 H12 0.9300 . ?
C12 C13 1.449(7) . ?
C13 C14 1.388(7) . ?
C14 C15 1.370(7) . ?
C14 C36 1.485(7) . ?
C15 C16 1.434(7) . ?
C16 H16 0.9300 . ?
C16 C17 1.358(8) . ?
C17 H17 0.9300 . ?
C17 C18 1.434(7) . ?
C18 C19 1.363(8) . ?
C19 C20 1.404(7) . ?
C19 C22 1.500(6) . ?
C21 H21 0.9300 . ?
C21 C22 1.387(7) . ?
C21 C26 1.407(7) . ?
C22 C23 1.408(7) . ?
C23 H23 0.9300 . ?
C23 C24 1.409(7) . ?
C24 C25 1.385(7) . ?
C24 C31 1.537(7) . ?
C25 H25 0.9300 . ?
C25 C26 1.397(7) . ?
C26 C27 1.532(7) . ?
C27 C28 1.538(8) . ?
C27 C29 1.554(10) . ?
C27 C30 1.533(9) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 C32 1.546(8) . ?
C31 C33 1.552(8) . ?
C31 C34 1.531(8) . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C35 H35 0.9300 . ?
C35 C36 1.389(7) . ?
C35 C40 1.401(8) . ?
C36 C37 1.409(7) . ?
C37 H37 0.9300 . ?
C37 C38 1.391(8) . ?
C38 C39 1.391(8) . ?
C38 C45 1.538(8) . ?
C39 H39 0.9300 . ?
C39 C40 1.379(8) . ?
C40 C41 1.531(9) . ?
C41 C42 1.546(9) . ?
C41 C43 1.512(9) . ?
C41 C44 1.545(9) . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C45 C46 1.507(10) . ?
C45 C47 1.529(11) . ?
C45 C48 1.550(9) . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
C49 C50 1.390(7) . ?
C49 C54 1.395(7) . ?
C50 H50 0.9300 . ?
C50 C51 1.406(7) . ?
C51 C52 1.389(8) . ?
C51 C55 1.545(7) . ?
C52 H52 0.9300 . ?
C52 C53 1.384(8) . ?
C53 C54 1.402(7) . ?
C53 C59 1.543(8) . ?
C54 H54 0.9300 . ?
C55 C56 1.533(10) . ?
C55 C57 1.568(9) . ?
C55 C58 1.482(10) . ?
C55 C1AA 1.580(13) . ?
C55 C2AA 1.559(13) . ?
C55 C0AA 1.498(13) . ?
C56 H56A 0.9600 . ?
C56 H56B 0.9600 . ?
C56 H56C 0.9600 . ?
C57 H57A 0.9600 . ?
C57 H57B 0.9600 . ?
C57 H57C 0.9600 . ?
C58 H58A 0.9600 . ?
C58 H58B 0.9600 . ?
C58 H58C 0.9600 . ?
C59 C60 1.541(10) . ?
C59 C61 1.512(10) . ?
C59 C62 1.533(10) . ?
C60 H60A 0.9600 . ?
C60 H60B 0.9600 . ?
C60 H60C 0.9600 . ?
C61 H61A 0.9600 . ?
C61 H61B 0.9600 . ?
C61 H61C 0.9600 . ?
C62 H62A 0.9600 . ?
C62 H62B 0.9600 . ?
C62 H62C 0.9600 . ?
C63 C64 1.367(7) . ?
C63 C82 1.447(8) . ?
C64 C65 1.433(7) . ?
C65 C66 1.364(7) . ?
C66 C67 1.386(8) . ?
C66 C84 1.506(7) . ?
C67 C68 1.446(7) . ?
C68 H68 0.9300 . ?
C68 C69 1.351(8) . ?
C69 H69 0.9300 . ?
C69 C70 1.437(7) . ?
C70 C71 1.378(8) . ?
C71 C72 1.402(8) . ?
C71 C97 1.494(8) . ?
C72 C73 1.446(8) . ?
C73 H73 0.9300 . ?
C73 C74 1.346(8) . ?
C74 H74 0.9300 . ?
C74 C75 1.412(8) . ?
C75 C76 1.384(7) . ?
C76 C77 1.368(8) . ?
C76 C111 1.503(7) . ?
C77 C78 1.440(8) . ?
C78 H78 0.9300 . ?
C78 C79 1.342(8) . ?
C79 H79 0.9300 . ?
C79 C80 1.438(7) . ?
C80 C81 1.385(8) . ?
C81 H81 0.9300 . ?
C81 C82 1.378(7) . ?
C83 H83 0.9300 . ?
C83 C84 1.393(7) . ?
C83 C88 1.411(8) . ?
C84 C85 1.401(7) . ?
C85 H85 0.9300 . ?
C85 C86 1.406(7) . ?
C86 C87 1.373(7) . ?
C86 C93 1.538(7) . ?
C87 H87 0.9300 . ?
C87 C88 1.419(7) . ?
C88 C89 1.521(7) . ?
C89 C90 1.542(8) . ?
C89 C91 1.537(9) . ?
C89 C92 1.545(8) . ?
C90 H90A 0.9600 . ?
C90 H90B 0.9600 . ?
C90 H90C 0.9600 . ?
C91 H91A 0.9600 . ?
C91 H91B 0.9600 . ?
C91 H91C 0.9600 . ?
C92 H92A 0.9600 . ?
C92 H92B 0.9600 . ?
C92 H92C 0.9600 . ?
C93 C94 1.536(8) . ?
C93 C95 1.525(8) . ?
C93 C96 1.533(8) . ?
C94 H94A 0.9600 . ?
C94 H94B 0.9600 . ?
C94 H94C 0.9600 . ?
C95 H95A 0.9600 . ?
C95 H95B 0.9600 . ?
C95 H95C 0.9600 . ?
C96 H96A 0.9600 . ?
C96 H96B 0.9600 . ?
C96 H96C 0.9600 . ?
C97 C98 1.390(8) . ?
C97 C102 1.391(8) . ?
C98 H98 0.9300 . ?
C98 C99 1.398(9) . ?
C99 C100 1.387(9) . ?
C99 C103 1.507(9) . ?
C100 H100 0.9300 . ?
C100 C101 1.395(8) . ?
C101 C102 1.377(8) . ?
C101 C107 1.535(9) . ?
C102 H102 0.9300 . ?
C103 C104 1.546(15) . ?
C103 C105 1.538(12) . ?
C103 C106 1.558(13) . ?
C104 H10A 0.9600 . ?
C104 H10B 0.9600 . ?
C104 H10C 0.9600 . ?
C105 H10D 0.9600 . ?
C105 H10E 0.9600 . ?
C105 H10F 0.9600 . ?
C106 H10G 0.9600 . ?
C106 H10H 0.9600 . ?
C106 H10I 0.9600 . ?
C107 C108 1.570(10) . ?
C107 C109 1.530(9) . ?
C107 C110 1.515(9) . ?
C108 H10J 0.9600 . ?
C108 H10K 0.9600 . ?
C108 H10L 0.9600 . ?
C109 H10M 0.9600 . ?
C109 H10N 0.9600 . ?
C109 H10O 0.9600 . ?
C110 H11A 0.9600 . ?
C110 H11B 0.9600 . ?
C110 H11C 0.9600 . ?
C111 C112 1.396(7) . ?
C111 C116 1.396(7) . ?
C112 H112 0.9300 . ?
C112 C113 1.406(7) . ?
C113 C114 1.396(8) . ?
C113 C121 1.541(7) . ?
C114 H114 0.9300 . ?
C114 C115 1.393(7) . ?
C115 C116 1.380(8) . ?
C115 C117 1.540(7) . ?
C116 H116 0.9300 . ?
C117 C118 1.539(8) . ?
C117 C119 1.538(9) . ?
C117 C120 1.548(8) . ?
C118 H11D 0.9600 . ?
C118 H11E 0.9600 . ?
C118 H11F 0.9600 . ?
C119 H11G 0.9600 . ?
C119 H11H 0.9600 . ?
C119 H11I 0.9600 . ?
C120 H12A 0.9600 . ?
C120 H12B 0.9600 . ?
C120 H12C 0.9600 . ?
C121 C122 1.532(9) . ?
C121 C123 1.542(10) . ?
C121 C124 1.530(9) . ?
C122 H12D 0.9600 . ?
C122 H12E 0.9600 . ?
C122 H12F 0.9600 . ?
C123 H12G 0.9600 . ?
C123 H12H 0.9600 . ?
C123 H12I 0.9600 . ?
C124 H12J 0.9600 . ?
C124 H12K 0.9600 . ?
C124 H12L 0.9600 . ?
C1AA H1AA 0.9600 . ?
C1AA H1AB 0.9600 . ?
C1AA H1AC 0.9600 . ?
C2AA H2AA 0.9600 . ?
C2AA H2AB 0.9600 . ?
C2AA H2AC 0.9600 . ?
C0AA H0AA 0.9600 . ?
C0AA H0AB 0.9600 . ?
C0AA H0AC 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Ni1 N2 89.26(18) . . ?
N1 Ni1 N3 173.14(19) . . ?
N1 Ni1 N4 90.86(18) . . ?
N2 Ni1 N4 173.20(18) . . ?
N3 Ni1 N2 90.19(18) . . ?
N3 Ni1 N4 90.49(18) . . ?
N6 Ni2 N9 90.12(18) . . ?
N7 Ni2 N6 90.22(18) . . ?
N7 Ni2 N9 177.13(18) . . ?
N8 Ni2 N6 176.88(18) . . ?
N8 Ni2 N7 89.66(18) . . ?
N8 Ni2 N9 90.16(18) . . ?
C67 N1 Ni1 126.4(4) . . ?
C70 N1 Ni1 128.1(4) . . ?
C70 N1 C67 105.2(5) . . ?
C72 N2 Ni1 127.8(4) . . ?
C72 N2 C75 105.2(4) . . ?
C75 N2 Ni1 126.9(4) . . ?
C77 N3 Ni1 128.6(4) . . ?
C80 N3 Ni1 126.9(4) . . ?
C80 N3 C77 104.6(4) . . ?
C65 N4 Ni1 125.3(3) . . ?
C82 N4 Ni1 127.3(4) . . ?
C82 N4 C65 107.0(5) . . ?
C4 N5 H5 119.5 . . ?
C64 N5 H5 119.5 . . ?
C64 N5 C4 121.1(4) . . ?
C5 N6 Ni2 128.6(3) . . ?
C5 N6 C8 103.8(4) . . ?
C8 N6 Ni2 127.2(4) . . ?
C10 N7 Ni2 127.2(4) . . ?
C13 N7 Ni2 126.6(3) . . ?
C13 N7 C10 106.1(4) . . ?
C15 N8 Ni2 128.8(3) . . ?
C15 N8 C18 104.6(4) . . ?
C18 N8 Ni2 126.6(3) . . ?
C3 N9 Ni2 126.2(3) . . ?
C3 N9 C20 104.0(4) . . ?
C20 N9 Ni2 129.5(4) . . ?
C2 C1 H1 126.7 . . ?
C2 C1 C20 106.7(5) . . ?
C20 C1 H1 126.7 . . ?
C1 C2 C3 105.5(5) . . ?
C1 C2 C63 138.2(5) . . ?
C63 C2 C3 116.2(4) . . ?
N9 C3 C2 111.3(4) . . ?
C4 C3 N9 126.3(5) . . ?
C4 C3 C2 122.1(5) . . ?
N5 C4 C5 118.3(5) . . ?
C3 C4 N5 118.7(5) . . ?
C3 C4 C5 122.8(5) . . ?
N6 C5 C4 123.6(4) . . ?
N6 C5 C6 111.7(5) . . ?
C4 C5 C6 124.7(5) . . ?
C5 C6 H6 126.6 . . ?
C7 C6 C5 106.8(5) . . ?
C7 C6 H6 126.6 . . ?
C6 C7 H7 126.2 . . ?
C6 C7 C8 107.6(5) . . ?
C8 C7 H7 126.2 . . ?
N6 C8 C7 109.9(5) . . ?
C9 C8 N6 124.1(5) . . ?
C9 C8 C7 125.9(5) . . ?
C8 C9 C49 117.3(5) . . ?
C10 C9 C8 123.0(5) . . ?
C10 C9 C49 119.5(5) . . ?
N7 C10 C11 109.3(4) . . ?
C9 C10 N7 126.2(5) . . ?
C9 C10 C11 124.4(5) . . ?
C10 C11 H11 126.2 . . ?
C12 C11 C10 107.6(5) . . ?
C12 C11 H11 126.2 . . ?
C11 C12 H12 126.1 . . ?
C11 C12 C13 107.8(5) . . ?
C13 C12 H12 126.1 . . ?
N7 C13 C12 109.2(4) . . ?
N7 C13 C14 127.2(5) . . ?
C14 C13 C12 122.9(5) . . ?
C13 C14 C36 119.0(5) . . ?
C15 C14 C13 120.7(5) . . ?
C15 C14 C36 120.2(5) . . ?
N8 C15 C16 110.4(4) . . ?
C14 C15 N8 124.8(5) . . ?
C14 C15 C16 124.8(5) . . ?
C15 C16 H16 126.3 . . ?
C17 C16 C15 107.5(5) . . ?
C17 C16 H16 126.3 . . ?
C16 C17 H17 126.4 . . ?
C16 C17 C18 107.3(5) . . ?
C18 C17 H17 126.4 . . ?
N8 C18 C17 110.1(5) . . ?
C19 C18 N8 126.0(5) . . ?
C19 C18 C17 123.4(5) . . ?
C18 C19 C20 123.3(5) . . ?
C18 C19 C22 118.8(5) . . ?
C20 C19 C22 117.9(5) . . ?
N9 C20 C1 112.5(4) . . ?
N9 C20 C19 122.4(5) . . ?
C19 C20 C1 125.0(5) . . ?
C22 C21 H21 119.7 . . ?
C22 C21 C26 120.6(5) . . ?
C26 C21 H21 119.7 . . ?
C21 C22 C19 119.3(5) . . ?
C21 C22 C23 120.2(5) . . ?
C23 C22 C19 120.5(4) . . ?
C22 C23 H23 119.9 . . ?
C22 C23 C24 120.2(5) . . ?
C24 C23 H23 119.9 . . ?
C23 C24 C31 119.5(5) . . ?
C25 C24 C23 117.8(5) . . ?
C25 C24 C31 122.7(5) . . ?
C24 C25 H25 118.3 . . ?
C24 C25 C26 123.4(5) . . ?
C26 C25 H25 118.3 . . ?
C21 C26 C27 120.8(5) . . ?
C25 C26 C21 117.7(5) . . ?
C25 C26 C27 121.4(5) . . ?
C26 C27 C28 113.8(5) . . ?
C26 C27 C29 108.7(5) . . ?
C26 C27 C30 108.3(5) . . ?
C28 C27 C29 109.3(6) . . ?
C30 C27 C28 106.8(6) . . ?
C30 C27 C29 109.8(6) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C24 C31 C32 110.4(5) . . ?
C24 C31 C33 107.0(5) . . ?
C32 C31 C33 109.8(5) . . ?
C34 C31 C24 113.4(5) . . ?
C34 C31 C32 107.1(5) . . ?
C34 C31 C33 109.1(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 . . ?
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 . . ?
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 . . ?
C36 C35 H35 119.2 . . ?
C36 C35 C40 121.6(5) . . ?
C40 C35 H35 119.2 . . ?
C35 C36 C14 121.6(5) . . ?
C35 C36 C37 118.7(5) . . ?
C37 C36 C14 119.6(5) . . ?
C36 C37 H37 119.6 . . ?
C38 C37 C36 120.8(5) . . ?
C38 C37 H37 119.6 . . ?
C37 C38 C39 118.1(5) . . ?
C37 C38 C45 122.8(6) . . ?
C39 C38 C45 119.0(6) . . ?
C38 C39 H39 118.5 . . ?
C40 C39 C38 123.0(5) . . ?
C40 C39 H39 118.5 . . ?
C35 C40 C41 121.9(5) . . ?
C39 C40 C35 117.7(5) . . ?
C39 C40 C41 120.4(6) . . ?
C40 C41 C42 108.8(6) . . ?
C40 C41 C44 112.3(5) . . ?
C43 C41 C40 109.8(6) . . ?
C43 C41 C42 109.5(6) . . ?
C43 C41 C44 108.6(6) . . ?
C44 C41 C42 107.8(6) . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C41 C44 H44A 109.5 . . ?
C41 C44 H44B 109.5 . . ?
C41 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C38 C45 C48 109.5(6) . . ?
C46 C45 C38 108.8(6) . . ?
C46 C45 C47 111.9(8) . . ?
C46 C45 C48 108.5(6) . . ?
C47 C45 C38 111.5(6) . . ?
C47 C45 C48 106.6(6) . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C45 C47 H47A 109.5 . . ?
C45 C47 H47B 109.5 . . ?
C45 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C45 C48 H48A 109.5 . . ?
C45 C48 H48B 109.5 . . ?
C45 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C50 C49 C9 121.2(5) . . ?
C50 C49 C54 119.7(5) . . ?
C54 C49 C9 119.1(5) . . ?
C49 C50 H50 119.4 . . ?
C49 C50 C51 121.3(5) . . ?
C51 C50 H50 119.4 . . ?
C50 C51 C55 120.2(5) . . ?
C52 C51 C50 116.9(5) . . ?
C52 C51 C55 122.9(5) . . ?
C51 C52 H52 118.1 . . ?
C53 C52 C51 123.8(5) . . ?
C53 C52 H52 118.1 . . ?
C52 C53 C54 117.8(6) . . ?
C52 C53 C59 122.2(5) . . ?
C54 C53 C59 119.9(5) . . ?
C49 C54 C53 120.5(5) . . ?
C49 C54 H54 119.7 . . ?
C53 C54 H54 119.7 . . ?
C51 C55 C57 109.7(6) . . ?
C51 C55 C1AA 108.8(9) . . ?
C51 C55 C2AA 111.7(8) . . ?
C56 C55 C51 109.1(6) . . ?
C56 C55 C57 105.2(7) . . ?
C58 C55 C51 109.3(6) . . ?
C58 C55 C56 113.4(8) . . ?
C58 C55 C57 110.0(7) . . ?
C2AA C55 C1AA 104.1(10) . . ?
C0AA C55 C51 113.8(9) . . ?
C0AA C55 C1AA 107.6(10) . . ?
C0AA C55 C2AA 110.3(11) . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C55 C57 H57A 109.5 . . ?
C55 C57 H57B 109.5 . . ?
C55 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C55 C58 H58A 109.5 . . ?
C55 C58 H58B 109.5 . . ?
C55 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C60 C59 C53 110.3(6) . . ?
C61 C59 C53 108.0(6) . . ?
C61 C59 C60 111.7(8) . . ?
C61 C59 C62 107.4(8) . . ?
C62 C59 C53 112.5(5) . . ?
C62 C59 C60 107.1(7) . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
C59 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C59 C61 H61A 109.5 . . ?
C59 C61 H61B 109.5 . . ?
C59 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C59 C62 H62A 109.5 . . ?
C59 C62 H62B 109.5 . . ?
C59 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C2 C63 C82 135.9(5) . . ?
C64 C63 C2 118.8(5) . . ?
C64 C63 C82 105.3(5) . . ?
N5 C64 C65 128.4(5) . . ?
C63 C64 N5 122.7(5) . . ?
C63 C64 C65 108.9(5) . . ?
N4 C65 C64 107.9(4) . . ?
C66 C65 N4 125.0(5) . . ?
C66 C65 C64 125.9(5) . . ?
C65 C66 C67 122.5(5) . . ?
C65 C66 C84 120.2(5) . . ?
C67 C66 C84 117.1(5) . . ?
N1 C67 C68 110.3(5) . . ?
C66 C67 N1 125.7(5) . . ?
C66 C67 C68 124.0(5) . . ?
C67 C68 H68 126.9 . . ?
C69 C68 C67 106.2(5) . . ?
C69 C68 H68 126.9 . . ?
C68 C69 H69 126.2 . . ?
C68 C69 C70 107.7(5) . . ?
C70 C69 H69 126.2 . . ?
N1 C70 C69 110.3(5) . . ?
N1 C70 C71 125.9(5) . . ?
C71 C70 C69 123.3(5) . . ?
C70 C71 C72 119.9(5) . . ?
C70 C71 C97 120.3(5) . . ?
C72 C71 C97 119.7(5) . . ?
N2 C72 C71 126.4(5) . . ?
N2 C72 C73 109.9(5) . . ?
C71 C72 C73 123.7(5) . . ?
C72 C73 H73 126.9 . . ?
C74 C73 C72 106.3(5) . . ?
C74 C73 H73 126.9 . . ?
C73 C74 H74 125.7 . . ?
C73 C74 C75 108.6(5) . . ?
C75 C74 H74 125.7 . . ?
N2 C75 C74 109.7(5) . . ?
C76 C75 N2 124.7(5) . . ?
C76 C75 C74 125.3(5) . . ?
C75 C76 C111 117.6(5) . . ?
C77 C76 C75 123.8(5) . . ?
C77 C76 C111 118.3(5) . . ?
N3 C77 C78 110.0(5) . . ?
C76 C77 N3 123.9(5) . . ?
C76 C77 C78 126.0(5) . . ?
C77 C78 H78 126.4 . . ?
C79 C78 C77 107.2(5) . . ?
C79 C78 H78 126.4 . . ?
C78 C79 H79 126.6 . . ?
C78 C79 C80 106.8(5) . . ?
C80 C79 H79 126.6 . . ?
N3 C80 C79 111.4(5) . . ?
N3 C80 C81 126.0(5) . . ?
C81 C80 C79 122.1(5) . . ?
C80 C81 H81 118.7 . . ?
C82 C81 C80 122.5(5) . . ?
C82 C81 H81 118.7 . . ?
N4 C82 C63 110.5(4) . . ?
N4 C82 C81 125.2(5) . . ?
C81 C82 C63 124.3(5) . . ?
C84 C83 H83 119.6 . . ?
C84 C83 C88 120.7(5) . . ?
C88 C83 H83 119.6 . . ?
C83 C84 C66 121.7(5) . . ?
C83 C84 C85 120.4(5) . . ?
C85 C84 C66 117.9(5) . . ?
C84 C85 H85 120.0 . . ?
C84 C85 C86 120.1(5) . . ?
C86 C85 H85 120.0 . . ?
C85 C86 C93 117.3(5) . . ?
C87 C86 C85 118.7(5) . . ?
C87 C86 C93 123.8(5) . . ?
C86 C87 H87 118.5 . . ?
C86 C87 C88 123.1(5) . . ?
C88 C87 H87 118.5 . . ?
C83 C88 C87 117.0(5) . . ?
C83 C88 C89 121.8(5) . . ?
C87 C88 C89 121.2(5) . . ?
C88 C89 C90 113.5(5) . . ?
C88 C89 C91 110.3(5) . . ?
C88 C89 C92 109.0(5) . . ?
C90 C89 C92 108.7(5) . . ?
C91 C89 C90 106.9(6) . . ?
C91 C89 C92 108.2(5) . . ?
C89 C90 H90A 109.5 . . ?
C89 C90 H90B 109.5 . . ?
C89 C90 H90C 109.5 . . ?
H90A C90 H90B 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
C89 C91 H91A 109.5 . . ?
C89 C91 H91B 109.5 . . ?
C89 C91 H91C 109.5 . . ?
H91A C91 H91B 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
C89 C92 H92A 109.5 . . ?
C89 C92 H92B 109.5 . . ?
C89 C92 H92C 109.5 . . ?
H92A C92 H92B 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
C94 C93 C86 109.2(4) . . ?
C95 C93 C86 110.5(5) . . ?
C95 C93 C94 109.4(5) . . ?
C95 C93 C96 108.9(5) . . ?
C96 C93 C86 111.6(5) . . ?
C96 C93 C94 107.1(6) . . ?
C93 C94 H94A 109.5 . . ?
C93 C94 H94B 109.5 . . ?
C93 C94 H94C 109.5 . . ?
H94A C94 H94B 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?
C93 C95 H95A 109.5 . . ?
C93 C95 H95B 109.5 . . ?
C93 C95 H95C 109.5 . . ?
H95A C95 H95B 109.5 . . ?
H95A C95 H95C 109.5 . . ?
H95B C95 H95C 109.5 . . ?
C93 C96 H96A 109.5 . . ?
C93 C96 H96B 109.5 . . ?
C93 C96 H96C 109.5 . . ?
H96A C96 H96B 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?
C98 C97 C71 119.0(5) . . ?
C98 C97 C102 118.8(5) . . ?
C102 C97 C71 122.2(5) . . ?
C97 C98 H98 119.2 . . ?
C97 C98 C99 121.6(6) . . ?
C99 C98 H98 119.2 . . ?
C98 C99 C103 119.8(6) . . ?
C100 C99 C98 117.2(6) . . ?
C100 C99 C103 123.0(6) . . ?
C99 C100 H100 118.6 . . ?
C99 C100 C101 122.8(6) . . ?
C101 C100 H100 118.6 . . ?
C100 C101 C107 119.0(5) . . ?
C102 C101 C100 118.0(6) . . ?
C102 C101 C107 123.0(5) . . ?
C97 C102 H102 119.2 . . ?
C101 C102 C97 121.6(5) . . ?
C101 C102 H102 119.2 . . ?
C99 C103 C104 109.9(8) . . ?
C99 C103 C105 112.3(7) . . ?
C99 C103 C106 108.5(8) . . ?
C104 C103 C106 108.0(9) . . ?
C105 C103 C104 109.0(9) . . ?
C105 C103 C106 109.0(9) . . ?
C103 C104 H10A 109.5 . . ?
C103 C104 H10B 109.5 . . ?
C103 C104 H10C 109.5 . . ?
H10A C104 H10B 109.5 . . ?
H10A C104 H10C 109.5 . . ?
H10B C104 H10C 109.5 . . ?
C103 C105 H10D 109.5 . . ?
C103 C105 H10E 109.5 . . ?
C103 C105 H10F 109.5 . . ?
H10D C105 H10E 109.5 . . ?
H10D C105 H10F 109.5 . . ?
H10E C105 H10F 109.5 . . ?
C103 C106 H10G 109.5 . . ?
C103 C106 H10H 109.5 . . ?
C103 C106 H10I 109.5 . . ?
H10G C106 H10H 109.5 . . ?
H10G C106 H10I 109.5 . . ?
H10H C106 H10I 109.5 . . ?
C101 C107 C108 106.8(5) . . ?
C109 C107 C101 111.1(6) . . ?
C109 C107 C108 109.0(6) . . ?
C110 C107 C101 113.0(6) . . ?
C110 C107 C108 107.0(6) . . ?
C110 C107 C109 109.7(6) . . ?
C107 C108 H10J 109.5 . . ?
C107 C108 H10K 109.5 . . ?
C107 C108 H10L 109.5 . . ?
H10J C108 H10K 109.5 . . ?
H10J C108 H10L 109.5 . . ?
H10K C108 H10L 109.5 . . ?
C107 C109 H10M 109.5 . . ?
C107 C109 H10N 109.5 . . ?
C107 C109 H10O 109.5 . . ?
H10M C109 H10N 109.5 . . ?
H10M C109 H10O 109.5 . . ?
H10N C109 H10O 109.5 . . ?
C107 C110 H11A 109.5 . . ?
C107 C110 H11B 109.5 . . ?
C107 C110 H11C 109.5 . . ?
H11A C110 H11B 109.5 . . ?
H11A C110 H11C 109.5 . . ?
H11B C110 H11C 109.5 . . ?
C112 C111 C76 120.5(5) . . ?
C112 C111 C116 118.4(5) . . ?
C116 C111 C76 121.1(5) . . ?
C111 C112 H112 119.5 . . ?
C111 C112 C113 120.9(5) . . ?
C113 C112 H112 119.5 . . ?
C112 C113 C121 119.5(5) . . ?
C114 C113 C112 118.5(5) . . ?
C114 C113 C121 122.0(5) . . ?
C113 C114 H114 119.3 . . ?
C115 C114 C113 121.5(5) . . ?
C115 C114 H114 119.3 . . ?
C114 C115 C117 122.0(5) . . ?
C116 C115 C114 118.6(5) . . ?
C116 C115 C117 119.4(5) . . ?
C111 C116 H116 119.0 . . ?
C115 C116 C111 122.1(5) . . ?
C115 C116 H116 119.0 . . ?
C115 C117 C120 110.0(5) . . ?
C118 C117 C115 112.4(5) . . ?
C118 C117 C120 106.9(5) . . ?
C119 C117 C115 108.6(5) . . ?
C119 C117 C118 109.8(6) . . ?
C119 C117 C120 109.2(6) . . ?
C117 C118 H11D 109.5 . . ?
C117 C118 H11E 109.5 . . ?
C117 C118 H11F 109.5 . . ?
H11D C118 H11E 109.5 . . ?
H11D C118 H11F 109.5 . . ?
H11E C118 H11F 109.5 . . ?
C117 C119 H11G 109.5 . . ?
C117 C119 H11H 109.5 . . ?
C117 C119 H11I 109.5 . . ?
H11G C119 H11H 109.5 . . ?
H11G C119 H11I 109.5 . . ?
H11H C119 H11I 109.5 . . ?
C117 C120 H12A 109.5 . . ?
C117 C120 H12B 109.5 . . ?
C117 C120 H12C 109.5 . . ?
H12A C120 H12B 109.5 . . ?
H12A C120 H12C 109.5 . . ?
H12B C120 H12C 109.5 . . ?
C113 C121 C123 108.1(6) . . ?
C122 C121 C113 112.4(5) . . ?
C122 C121 C123 107.5(6) . . ?
C124 C121 C113 109.8(5) . . ?
C124 C121 C122 109.3(6) . . ?
C124 C121 C123 109.6(6) . . ?
C121 C122 H12D 109.5 . . ?
C121 C122 H12E 109.5 . . ?
C121 C122 H12F 109.5 . . ?
H12D C122 H12E 109.5 . . ?
H12D C122 H12F 109.5 . . ?
H12E C122 H12F 109.5 . . ?
C121 C123 H12G 109.5 . . ?
C121 C123 H12H 109.5 . . ?
C121 C123 H12I 109.5 . . ?
H12G C123 H12H 109.5 . . ?
H12G C123 H12I 109.5 . . ?
H12H C123 H12I 109.5 . . ?
C121 C124 H12J 109.5 . . ?
C121 C124 H12K 109.5 . . ?
C121 C124 H12L 109.5 . . ?
H12J C124 H12K 109.5 . . ?
H12J C124 H12L 109.5 . . ?
H12K C124 H12L 109.5 . . ?
C55 C1AA H1AA 109.5 . . ?
C55 C1AA H1AB 109.5 . . ?
C55 C1AA H1AC 109.5 . . ?
H1AA C1AA H1AB 109.5 . . ?
H1AA C1AA H1AC 109.5 . . ?
H1AB C1AA H1AC 109.5 . . ?
C55 C2AA H2AA 109.5 . . ?
C55 C2AA H2AB 109.5 . . ?
C55 C2AA H2AC 109.5 . . ?
H2AA C2AA H2AB 109.5 . . ?
H2AA C2AA H2AC 109.5 . . ?
H2AB C2AA H2AC 109.5 . . ?
C55 C0AA H0AA 109.5 . . ?
C55 C0AA H0AB 109.5 . . ?
C55 C0AA H0AC 109.5 . . ?
H0AA C0AA H0AB 109.5 . . ?
H0AA C0AA H0AC 109.5 . . ?
H0AB C0AA H0AC 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.448
_oxdiff_exptl_absorpt_empirical_full_min 0.564
####################################################################### 
# 
# 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_exp_2672_sq
_database_code_depnum_ccdc_archive 'CCDC 2279483'
loop_
_audit_author_name
_audit_author_address
'Jianxin Song'
;Hunan Normal University
China
;
_audit_update_record             
;
2023-07-05 deposited with the CCDC.	2023-08-30 downloaded from the CCDC.
;
_audit_creation_date             2023-01-05
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C124 H139 N9 Ni2 O'
_chemical_formula_sum            'C124 H139 N9 Ni2 O'
_chemical_formula_weight         1888.85
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C100 H100 N9 O1 Ni2'
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'
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'

_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                   13.6749(3)
_cell_length_b                   28.8378(6)
_cell_length_c                   35.2694(5)
_cell_angle_alpha                80.6240(10)
_cell_angle_beta                 80.4790(10)
_cell_angle_gamma                85.127(2)
_cell_volume                     13509.7(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    13302
_cell_measurement_temperature    99.8(8)
_cell_measurement_theta_max      69.7010
_cell_measurement_theta_min      2.7860
_shelx_estimated_absorpt_T_max   0.967
_shelx_estimated_absorpt_T_min   0.936
_exptl_absorpt_coefficient_mu    0.670
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.58358
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    0.929
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4040
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0770
_diffrn_reflns_av_unetI/netI     0.1297
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            86471
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        66.600
_diffrn_reflns_theta_max         66.600
_diffrn_reflns_theta_min         2.570
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.8(8)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.1395
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -35.00  -8.00   0.75    7.00    --  -34.73 -77.00  30.00   36
  2  ω   -100.00 -55.00   0.75    7.00    --  -34.73 -77.00  30.00   60
  3  ω     16.00 102.25   0.75    7.00    --   34.73  38.00 -90.00  115
  4  ω    -32.00  34.00   0.75    7.00    --   34.73 -57.00  30.00   88
  5  ω     20.00  90.50   0.75    7.00    --   34.73  77.00  90.00   94
  6  ω     36.00  87.00   0.75    7.00    --   34.73-125.00-120.00   68
  7  ω     27.00 102.00   0.75    7.00    --   34.73  57.00 -60.00  100
  8  ω     55.00  95.50   0.75    7.00    --   34.73  38.00   0.00   54
  9  ω     27.00 101.25   0.75    7.00    --   34.73  55.00 166.00   99
 10  ω     34.00  86.50   0.75    7.00    --   34.73-125.00  30.00   70
 11  ω     66.00 114.00   0.75   28.00    --  105.88-111.00 150.00   64
 12  ω     44.00 121.25   0.75   28.00    --  105.88 -45.00  90.00  103
 13  ω     92.00 148.25   0.75   28.00    --  105.88  45.00  90.00   75
 14  ω     79.00 110.50   0.75   28.00    --  105.88-111.00 -60.00   42
 15  ω     88.00 143.50   0.75   28.00    --  105.88  45.00-120.00   74
 16  ω     71.00 146.00   0.75   28.00    --  105.88 178.00  90.00  100
 17  ω     36.00 111.00   0.75   28.00    --  105.88-111.00  60.00  100
 18  ω     38.00 122.00   0.75   28.00    --  105.88 -30.00-150.00  112
 19  ω     48.00 109.50   0.75   28.00    --  105.88 -55.00  23.00   82
 20  ω    123.00 170.25   0.75   28.00    --  105.88  77.00-180.00   63
 21  ω     47.00  73.25   0.75   28.00    --  105.88 -61.00-150.00   35
 22  ω     82.00 119.50   0.75   28.00    --  105.88 -61.00-150.00   50
 23  ω     61.00 132.25   0.75   28.00    --  105.88 -77.00 150.00   95
 24  ω     71.00 173.00   0.75   28.00    --  105.88  15.00-180.00  136
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0757234000
_diffrn_orient_matrix_UB_12      0.0353892000
_diffrn_orient_matrix_UB_13      0.0029147000
_diffrn_orient_matrix_UB_21      -0.0471896000
_diffrn_orient_matrix_UB_22      0.0367915000
_diffrn_orient_matrix_UB_23      -0.0295373000
_diffrn_orient_matrix_UB_31      -0.0716518000
_diffrn_orient_matrix_UB_32      0.0183335000
_diffrn_orient_matrix_UB_33      0.0335667000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                27489
_reflns_number_total             47486
_reflns_odcompleteness_completeness 99.49
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.49
_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 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.744
_refine_diff_density_min         -0.500
_refine_diff_density_rms         0.091
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.993
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2641
_refine_ls_number_reflns         47486
_refine_ls_number_restraints     1192
_refine_ls_R_factor_all          0.1427
_refine_ls_R_factor_gt           0.0895
_refine_ls_restrained_S_all      1.001
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1600P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2400
_refine_ls_wR_factor_ref         0.2874
_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. Restrained distances
 C37-C4AA
 2.5 with sigma of 0.02
 C4AA-C080
 2.5 with sigma of 0.02
 C080-C37
 2.5 with sigma of 0.02
 C08B-C0AA
 2.5 with sigma of 0.02
 C0AA-C08O
 2.5 with sigma of 0.02
 C08O-C08B
 2.5 with sigma of 0.02
 C08B-C05T
 2.5 with sigma of 0.02
 C4AA-C05T
 2.5 with sigma of 0.02
 C080-C05T
 2.5 with sigma of 0.02
 C05T-C08O
 2.5 with sigma of 0.02
 C37-C05T
 2.5 with sigma of 0.02
 C7-C08E
 2.5 with sigma of 0.02
 C08E-C22
 2.5 with sigma of 0.02
 C7-C22
 2.5 with sigma of 0.02
 C7-C06K
 2.5 with sigma of 0.02
 C22-C06K
 2.5 with sigma of 0.02
 C08E-C06K
 2.5 with sigma of 0.02
 C49-C060
 2.5 with sigma of 0.02
 C17-C060
 2.5 with sigma of 0.02
 C8AA-C060
 2.5 with sigma of 0.02
 C33-C060
 2.5 with sigma of 0.02
 C28-C060
 2.5 with sigma of 0.02
 C49-C8AA
 2.5 with sigma of 0.02
 C8AA-C28
 2.5 with sigma of 0.02
 C49-C28
 2.5 with sigma of 0.02
 C17-C33
 2.5 with sigma of 0.02
 C5AA-C06K
 2.5 with sigma of 0.02
 C89-C06K
 2.5 with sigma of 0.02
 C5AA-C89
 2.5 with sigma of 0.02
 C51-C06K
 2.5 with sigma of 0.02
 C51-C5AA
 2.5 with sigma of 0.02
 C89-C51
 2.5 with sigma of 0.02
 C37-C066 = C08O-C066 = C080-C066 = C0AA-C066 = C4AA-C066 = C08B-C066 = C7-
 C079 = C5AA-C079 = C08E-C079 = C89-C079 = C22-C079 = C51-C079 = C079-C06K =
 C066-C05T
 1.55 with sigma of 0.02
 C33-C076 = C8AA-C076 = C17-C076 = C49-C076 = C42-C076 = C28-C076 = C076-C060
 1.55 with sigma of 0.02
 C42-C060
 2.5 with sigma of 0.02
 C33-C42
 2.5 with sigma of 0.02
 C42-C17
 2.5 with sigma of 0.02
3. Rigid bond restraints
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
Uanis(C37) \\sim Ueq, Uanis(C4AA) \\sim Ueq, Uanis(C080) \\sim Ueq: with sigma
of 0.005 and sigma for terminal atoms of 0.01
Uanis(C60) \\sim Ueq, Uanis(C9) \\sim Ueq, Uanis(C19) \\sim Ueq, Uanis(C08D)
\\sim Ueq, Uanis(C8) \\sim Ueq, Uanis(C43) \\sim Ueq: with sigma of 0.005 and
sigma for terminal atoms of 0.01
Uanis(C07E) \\sim Ueq, Uanis(C08H) \\sim Ueq, Uanis(C07J) \\sim Ueq,
Uanis(C05B) \\sim Ueq, Uanis(C06B) \\sim Ueq, Uanis(C06E) \\sim Ueq,
Uanis(C06P) \\sim Ueq, Uanis(C06Z) \\sim Ueq, Uanis(C07C) \\sim Ueq,
Uanis(C07M) \\sim Ueq, Uanis(C087) \\sim Ueq, Uanis(C08C) \\sim Ueq,
Uanis(C08I) \\sim Ueq, Uanis(C08J) \\sim Ueq, Uanis(C08L) \\sim Ueq,
Uanis(C6AA) \\sim Ueq, Uanis(C7AA) \\sim Ueq, Uanis(C06M) \\sim Ueq,
Uanis(C07Q) \\sim Ueq, Uanis(C085) \\sim Ueq, Uanis(C08M) \\sim Ueq, Uanis(C17)
\\sim Ueq, Uanis(C33) \\sim Ueq, Uanis(C28) \\sim Ueq, Uanis(C42) \\sim Ueq,
Uanis(C49) \\sim Ueq, Uanis(C8AA) \\sim Ueq, Uanis(C07V) \\sim Ueq, Uanis(C072)
\\sim Ueq, Uanis(C069) \\sim Ueq: with sigma of 0.005 and sigma for terminal
atoms of 0.01
5. Others
 Sof(C08D)=Sof(H08J)=Sof(H08K)=Sof(H08L)=Sof(C8)=Sof(H8A)=Sof(H8B)=Sof(H8C)=
 Sof(C60)=Sof(H60A)=Sof(H60B)=Sof(H60C)=1-FVAR(1)
 Sof(C9)=Sof(H9A)=Sof(H9B)=Sof(H9C)=Sof(C19)=Sof(H19A)=Sof(H19B)=Sof(H19C)=
 Sof(C43)=Sof(H43A)=Sof(H43B)=Sof(H43C)=FVAR(1)
 Sof(C08B)=Sof(H08D)=Sof(H08E)=Sof(H08F)=Sof(C08O)=Sof(H08Z)=Sof(H1FA)=
 Sof(H2FA)=Sof(C0AA)=Sof(H0AA)=Sof(H0AB)=Sof(H0AC)=1-FVAR(2)
 Sof(C080)=Sof(H08A)=Sof(H08B)=Sof(H08C)=Sof(C4AA)=Sof(H4AA)=Sof(H4AB)=
 Sof(H4AC)=Sof(C37)=Sof(H37A)=Sof(H37B)=Sof(H37C)=FVAR(2)
 Sof(C51)=Sof(H51A)=Sof(H51B)=Sof(H51C)=Sof(C89)=Sof(H89A)=Sof(H89B)=Sof(H89C)=
 Sof(C5AA)=Sof(H5AA)=Sof(H5AB)=Sof(H5AC)=1-FVAR(3)
 Sof(C08E)=Sof(H08M)=Sof(H08N)=Sof(H08O)=Sof(C7)=Sof(H7A)=Sof(H7B)=Sof(H7C)=
 Sof(C22)=Sof(H22A)=Sof(H22B)=Sof(H22C)=FVAR(3)
 Sof(C17)=Sof(H17A)=Sof(H17B)=Sof(H17C)=Sof(C33)=Sof(H33A)=Sof(H33B)=Sof(H33C)=
 Sof(C42)=Sof(H42A)=Sof(H42B)=Sof(H42C)=1-FVAR(4)
 Sof(C28)=Sof(H28A)=Sof(H28B)=Sof(H28C)=Sof(C49)=Sof(H49A)=Sof(H49B)=Sof(H49C)=
 Sof(C8AA)=Sof(H8AB)=Sof(H8AC)=Sof(H8AD)=FVAR(4)
6.a Me refined with riding coordinates:
 C51(H51A,H51B,H51C), C89(H89A,H89B,H89C), C5AA(H5AA,H5AB,H5AC), C42(H42A,H42B,
 H42C)
6.b Aromatic/amide H refined with riding coordinates:
 C013(H013), C01F(H01F), C01I(H01I), C01L(H01L), C01P(H01P), C01Q(H01Q),
 C01U(H01U), C01V(H01V), C023(H023), C026(H026), C02B(H02B), C02C(H02C),
 C02D(H02G), C02E(H02H), C02F(H02F), C02L(H02L), C02M(H02M), C02P(H02P),
 C02T(H02T), C02U(H02U), C02V(H02V), C02X(H02X), C031(H031), C033(H033),
 C034(H034), C035(H035), C037(H037), C039(H039), C03A(H03A), C03D(H03D),
 C03E(H03E), C03J(H03J), C03L(H03L), C03O(H03O), C03P(H03P), C03Q(H03Q),
 C03W(H03W), C042(H042), C043(H043), C044(H044), C048(H048), C04G(H04R),
 C04H(H04S), C04K(H04K), C04L(H04L), C04M(H04U), C04P(H04V), C04R(H04W),
 C04T(H04T), C04Y(H04Y), C05G(H05M), C05J(H2AA), C05N(H8AA), C05Q(H05Q),
 C05R(H9AA), C05S(H0BA), C062(H062), C068(H068), C06B(H06B), C06E(H06E),
 C06T(H06T), C07C(H07G)
6.c Idealised Me refined as rotating group:
 C02J(H02A,H02D,H02E), C04C(H04O,H04P,H04Q), C04S(H04A,H04B,H04C), C04V(H04D,
 H04E,H04F), C04W(H04G,H04H,H04I), C04X(H04J,H04M,H04N), C050(H05A,H05B,H05C),
 C051(H05D,H05E,H05F), C053(H05G,H05H,H05I), C055(H05X,H05Y,H), C057(H05Z,HA,
 HB), C05A(H05,HC,HD), C05C(H05J,H05K,H05L), C05F(H1AA,HE,HF), C05H(H05N,H05O,
 H05P), C05L(H3AA,HG,HH), C05M(H6AA,HI,HJ), C05U(H05R,H05S,H05T), C05V(H1BA,HK,
 HL), C05W(H05U,H05V,H05W), C05Z(H2BA,HM,HN), C061(H06O,H06P,H06Q), C064(H06R,
 H06S,H06U), C067(H06V,H06W,H06X), C069(H06Y,HO,HP), C06A(H06Z,HQ,HR),
 C06C(H06A,H06C,H06D), C06F(H06,HS,HT), C06G(H3BA,HU,HV), C06I(H4BA,HW,HX),
 C06L(H06F,H06G,H06H), C06O(H5BA,HY,HZ), C06Q(H06I,H06J,H06K), C06S(H06L,H06M,
 H06N), C06U(H6BA,H5CA,H6CA), C06V(H7BA,H7CA,H8CA), C06X(H8BA,H9CA,H0DA),
 C072(H07Q,H07R,H07S), C074(H07A,H07B,H07C), C075(H07D,H07E,H07F), C07A(H07T,
 H07U,H07V), C07D(H07W,H07X,H07Y), C07E(H07H,H07I,H07J), C07J(H07K,H07L,H07M),
 C07K(H07Z,H1DA,H2DA), C07L(H07,H3DA,H4DA), C07M(H07N,H07O,H07P), C07P(H9BA,
 H5DA,H6DA), C07Q(H0CA,H7DA,H8DA), C07U(H1CA,H9DA,H0EA), C07V(H2CA,H1EA,H2EA),
 C07Y(H3CA,H3EA,H4EA), C080(H08A,H08B,H08C), C085(H08,H5EA,H6EA), C08B(H08D,
 H08E,H08F), C08C(H08G,H08H,H08I), C08D(H08J,H08K,H08L), C08E(H08M,H08N,H08O),
 C08H(H08P,H08Q,H08R), C08I(H08S,H08T,H08U), C08J(H08V,H08W,H08X), C08L(H08Y,
 H7EA,H8EA), C08M(H4CA,H9EA,H0FA), C08O(H08Z,H1FA,H2FA), C7(H7A,H7B,H7C),
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C17(H17A,H17B,H17C), C19(H19A,H19B,H19C),
 C22(H22A,H22B,H22C), C28(H28A,H28B,H28C), C33(H33A,H33B,H33C), C43(H43A,H43B,
 H43C), C49(H49A,H49B,H49C), C60(H60A,H60B,H60C), C4AA(H4AA,H4AB,H4AC),
 C37(H37A,H37B,H37C), C0AA(H0AA,H0AB,H0AC), C7AA(H7AA,H7AB,H7AC), C8AA(H8AB,
 H8AC,H8AD)
;
_atom_sites_solution_hydrogens   geom
_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
Ni01 Ni 0.23169(6) 0.10088(3) 0.24172(2) 0.02875(17) Uani 1 1 d . U . . .
Ni02 Ni 0.21859(6) 0.43452(3) 0.18076(2) 0.02905(18) Uani 1 1 d . U . . .
Ni03 Ni -0.21639(6) 0.15037(3) 0.17475(2) 0.02871(17) Uani 1 1 d . U . . .
Ni04 Ni -0.39600(6) 0.31476(3) 0.39111(2) 0.02907(18) Uani 1 1 d . U . . .
O007 O -0.3433(3) 0.11733(12) 0.32836(9) 0.0417(8) Uani 1 1 d . U . . .
O008 O 0.3218(3) 0.23762(13) 0.12139(9) 0.0422(8) Uani 1 1 d . U . . .
N00A N -0.3002(3) 0.28168(13) 0.24195(10) 0.0285(8) Uani 1 1 d . U . . .
N00B N 0.2259(3) 0.13160(13) 0.28727(11) 0.0292(8) Uani 1 1 d . U . . .
N00C N 0.1960(3) 0.42588(14) 0.13030(11) 0.0309(8) Uani 1 1 d . U . . .
N00D N 0.2251(3) 0.36731(13) 0.19786(10) 0.0290(8) Uani 1 1 d . U . . .
N00E N 0.2081(3) 0.50134(13) 0.16469(11) 0.0316(8) Uani 1 1 d . U . . .
N00G N 0.1978(3) 0.25918(14) 0.26570(10) 0.0298(8) Uani 1 1 d . U . . .
N00H N 0.2434(3) 0.44394(14) 0.23038(11) 0.0312(8) Uani 1 1 d . U . . .
N00I N 0.2475(3) 0.16026(13) 0.20830(10) 0.0290(8) Uani 1 1 d . U . . .
N00J N -0.4468(3) 0.37120(14) 0.36196(11) 0.0338(8) Uani 1 1 d . U . . .
N00K N -0.2581(3) 0.15598(13) 0.22872(11) 0.0301(8) Uani 1 1 d . U . . .
N00L N 0.2261(3) 0.07075(14) 0.19693(12) 0.0344(8) Uani 1 1 d . U . . .
N00M N -0.3718(3) 0.28498(13) 0.34473(11) 0.0290(8) Uani 1 1 d . U . . .
N00O N 0.2272(3) 0.04053(13) 0.27459(11) 0.0317(8) Uani 1 1 d . U . . .
N00P N -0.2516(3) 0.21695(14) 0.15983(11) 0.0322(8) Uani 1 1 d . U . . .
N00Q N -0.1841(3) 0.14335(14) 0.12043(11) 0.0319(8) Uani 1 1 d . U . . .
N00R N -0.1715(3) 0.08530(14) 0.18965(11) 0.0344(9) Uani 1 1 d . U . . .
N00U N -0.3535(3) 0.25757(14) 0.42186(11) 0.0327(8) Uani 1 1 d . U . . .
N00V N -0.4090(3) 0.34608(13) 0.43552(11) 0.0336(9) Uani 1 1 d . U . . .
C00W C -0.3312(3) 0.22911(16) 0.30353(13) 0.0290(9) Uani 1 1 d . U . . .
C00X C 0.2518(4) 0.24163(17) 0.18843(13) 0.0303(9) Uani 1 1 d . U . . .
C00Y C 0.2067(4) 0.17800(16) 0.29010(12) 0.0294(9) Uani 1 1 d . U . . .
C00Z C -0.2789(4) 0.24302(16) 0.22374(13) 0.0298(9) Uani 1 1 d . U . . .
C010 C 0.2123(4) 0.29393(16) 0.23550(12) 0.0287(9) Uani 1 1 d . U . . .
C011 C -0.3091(4) 0.19028(16) 0.28470(13) 0.0303(9) Uani 1 1 d . U . . .
C012 C 0.2390(4) 0.28729(16) 0.19611(13) 0.0296(9) Uani 1 1 d . U . . .
C013 C 0.1233(4) 0.54817(17) 0.03904(14) 0.0337(10) Uani 1 1 d . U . . .
H013 H 0.187324 0.536014 0.031291 0.040 Uiso 1 1 calc R . . . .
C014 C 0.1778(4) 0.33939(16) 0.30791(12) 0.0296(9) Uani 1 1 d . U . . .
C015 C 0.2140(4) 0.29632(16) 0.36958(13) 0.0310(9) Uani 1 1 d . U . . .
C016 C 0.2088(3) 0.21498(17) 0.25757(13) 0.0297(9) Uani 1 1 d . U . . .
C017 C 0.0739(4) 0.57884(17) 0.01196(13) 0.0319(9) Uani 1 1 d . U . . .
C018 C 0.2407(3) 0.33390(17) 0.17339(13) 0.0312(9) Uani 1 1 d . U . . .
C019 C 0.2098(4) 0.34488(16) 0.23568(13) 0.0303(9) Uani 1 1 d . U . . .
C01A C 0.2742(4) 0.16752(17) 0.16832(13) 0.0321(9) Uani 1 1 d . U . . .
C01B C 0.2350(3) 0.20420(16) 0.21967(12) 0.0288(9) Uani 1 1 d . U . . .
C01C C -0.3130(4) 0.13930(17) 0.29653(13) 0.0328(10) Uani 1 1 d . U . . .
C01D C 0.2881(4) 0.27907(18) 0.39798(13) 0.0336(10) Uani 1 1 d . U . . .
C01E C -0.3520(4) 0.37835(16) 0.25472(13) 0.0326(10) Uani 1 1 d . U . . .
C01F C -0.4161(4) 0.39086(16) 0.22776(13) 0.0302(9) Uani 1 1 d . U . . .
H01F H -0.483369 0.386002 0.235030 0.036 Uiso 1 1 calc R . . . .
C01G C 0.2308(4) 0.41309(17) 0.26478(13) 0.0337(10) Uani 1 1 d . U . . .
C01H C 0.2151(4) -0.00285(18) 0.26411(15) 0.0369(10) Uani 1 1 d . U . . .
C01I C -0.1462(4) 0.10811(17) 0.06502(14) 0.0335(10) Uani 1 1 d . U . . .
H01I H -0.119934 0.086519 0.048550 0.040 Uiso 1 1 calc R . . . .
C01J C -0.2803(3) 0.19751(16) 0.24398(13) 0.0295(9) Uani 1 1 d . U . . .
C01K C 0.0777(4) 0.53594(17) 0.07693(13) 0.0338(10) Uani 1 1 d . U . . .
C01L C -0.2794(4) 0.29644(17) 0.16035(13) 0.0337(10) Uani 1 1 d . U . . .
H01L H -0.287530 0.325243 0.169451 0.040 Uiso 1 1 calc R . . . .
C01M C 0.2154(4) 0.38526(17) 0.11423(13) 0.0324(10) Uani 1 1 d . U . . .
C01N C 0.2873(4) 0.21902(17) 0.15381(13) 0.0332(10) Uani 1 1 d . U . . .
C01O C -0.3565(4) 0.23760(16) 0.34327(13) 0.0306(9) Uani 1 1 d . U . . .
C01P C 0.2114(4) 0.05937(19) 0.13509(15) 0.0406(11) Uani 1 1 d . U . . .
H01P H 0.215613 0.064792 0.108159 0.049 Uiso 1 1 calc R . . . .
C01Q C 0.0795(4) 0.33012(18) 0.31860(13) 0.0361(10) Uani 1 1 d . U . . .
H01Q H 0.035210 0.341394 0.301383 0.043 Uiso 1 1 calc R . . . .
C01R C -0.2534(4) 0.27713(16) -0.01517(13) 0.0316(9) Uani 1 1 d . U . . .
C01S C 0.2549(4) -0.00230(17) 0.43900(14) 0.0375(11) Uani 1 1 d . U . . .
C01T C -0.3242(4) 0.27414(16) 0.28052(13) 0.0296(9) Uani 1 1 d . U . . .
C01U C -0.1997(4) 0.14916(17) 0.05554(13) 0.0347(10) Uani 1 1 d . U . . .
H01U H -0.219318 0.160436 0.031544 0.042 Uiso 1 1 calc R . . . .
C01V C -0.2225(4) 0.25190(17) 0.01831(13) 0.0319(9) Uani 1 1 d . U . . .
H01V H -0.158343 0.238057 0.017202 0.038 Uiso 1 1 calc R . . . .
C01W C -0.4382(4) 0.38196(16) 0.32245(14) 0.0343(10) Uani 1 1 d . U . . .
C01X C -0.3569(4) 0.30870(16) 0.30682(12) 0.0295(9) Uani 1 1 d . U . . .
C01Y C -0.3840(4) 0.35520(17) 0.29577(13) 0.0327(10) Uani 1 1 d . U . . .
C01Z C 0.2908(4) 0.14940(18) 0.10066(13) 0.0365(11) Uani 1 1 d . U . . .
C020 C -0.3801(4) 0.41085(16) 0.18950(13) 0.0315(9) Uani 1 1 d . U . . .
C021 C -0.2879(4) 0.24719(16) 0.05391(13) 0.0318(10) Uani 1 1 d . U . . .
C022 C 0.2717(4) 0.13586(18) 0.14403(13) 0.0343(10) Uani 1 1 d . U . . .
C023 C 0.2439(4) 0.34197(17) 0.13401(13) 0.0342(10) Uani 1 1 d . U . . .
H023 H 0.266007 0.317507 0.119908 0.041 Uiso 1 1 calc R . . . .
C024 C -0.5072(4) 0.40706(16) 0.37721(14) 0.0352(10) Uani 1 1 d . U . . .
C025 C -0.3466(4) 0.21301(17) 0.41180(13) 0.0329(10) Uani 1 1 d . U . . .
C026 C 0.3604(4) 0.06681(17) 0.38758(14) 0.0346(10) Uani 1 1 d . U . . .
H026 H 0.397995 0.088488 0.369899 0.042 Uiso 1 1 calc R . . . .
C027 C -0.2126(4) 0.40543(18) 0.20706(14) 0.0357(10) Uani 1 1 d . U . . .
C028 C -0.0416(4) 0.02742(17) 0.10416(14) 0.0362(10) Uani 1 1 d . U . . .
C029 C 0.2072(4) 0.36645(16) 0.26839(13) 0.0314(9) Uani 1 1 d . U . . .
C02A C 0.2361(4) 0.11036(17) 0.32498(13) 0.0327(10) Uani 1 1 d . U . . .
C02B C 0.2303(4) 0.01285(16) 0.40194(14) 0.0345(10) Uani 1 1 d . U . . .
H02B H 0.177977 -0.000293 0.394495 0.041 Uiso 1 1 calc R . . . .
C02C C 0.1985(4) 0.18632(17) 0.32934(13) 0.0336(10) Uani 1 1 d . U . . .
H02C H 0.183045 0.215049 0.338324 0.040 Uiso 1 1 calc R . . . .
C02D C -0.3520(4) 0.20311(16) 0.37520(13) 0.0310(9) Uani 1 1 d . U . . .
H02G H -0.352632 0.171799 0.371904 0.037 Uiso 1 1 calc R . . . .
C02E C -0.3468(4) 0.29966(17) -0.01234(13) 0.0340(10) Uani 1 1 d . U . . .
H02H H -0.367496 0.316697 -0.034644 0.041 Uiso 1 1 calc R . . . .
C02F C -0.0195(4) 0.55359(18) 0.08852(14) 0.0359(10) Uani 1 1 d . U . . .
H02F H -0.050014 0.545702 0.114104 0.043 Uiso 1 1 calc R . . . .
C02G C -0.2641(4) 0.25101(17) 0.18251(13) 0.0316(10) Uani 1 1 d . U . . .
C02H C 0.2328(4) 0.18496(18) 0.04040(14) 0.0368(10) Uani 1 1 d . U . . .
C02I C 0.2378(4) 0.09076(17) 0.15874(13) 0.0344(10) Uani 1 1 d . U . . .
C02J C 0.2450(4) 0.24220(19) 0.43188(14) 0.0392(11) Uani 1 1 d . U . . .
H02A H 0.188504 0.256186 0.446918 0.059 Uiso 1 1 calc GR . . . .
H02D H 0.294612 0.231246 0.448119 0.059 Uiso 1 1 calc GR . . . .
H02E H 0.224901 0.216150 0.421766 0.059 Uiso 1 1 calc GR . . . .
C02K C -0.2518(4) 0.03850(17) 0.29532(14) 0.0349(10) Uani 1 1 d . U . . .
C02L C -0.0222(4) 0.59556(17) 0.02409(13) 0.0339(10) Uani 1 1 d . U . . .
H02L H -0.055377 0.615820 0.006426 0.041 Uiso 1 1 calc R . . . .
C02M C -0.2511(4) 0.38547(17) 0.24391(13) 0.0356(10) Uani 1 1 d . U . . .
H02M H -0.208661 0.376422 0.262212 0.043 Uiso 1 1 calc R . . . .
C02N C 0.2447(4) 0.53540(18) 0.18094(14) 0.0391(11) Uani 1 1 d . U . . .
C02O C 0.2749(4) 0.48431(17) 0.24003(13) 0.0330(10) Uani 1 1 d . U . . .
C02P C 0.2177(4) 0.17332(17) 0.08110(14) 0.0337(10) Uani 1 1 d . U . . .
H02P H 0.157042 0.181915 0.095203 0.040 Uiso 1 1 calc R . . . .
C02Q C 0.2821(4) 0.04712(16) 0.37591(14) 0.0328(10) Uani 1 1 d . U . . .
C02R C 0.1301(4) 0.59236(18) -0.02946(12) 0.0335(10) Uani 1 1 d . U . . .
C02S C 0.2521(4) 0.02961(17) 0.31140(14) 0.0346(10) Uani 1 1 d . U . . .
C02T C 0.3307(4) 0.01876(17) 0.45003(14) 0.0360(10) Uani 1 1 d . U . . .
H02T H 0.347548 0.008954 0.474691 0.043 Uiso 1 1 calc R . . . .
C02U C 0.2447(4) 0.32279(16) 0.33356(13) 0.0312(9) Uani 1 1 d . U . . .
H02U H 0.311163 0.329554 0.326460 0.037 Uiso 1 1 calc R . . . .
C02V C 0.2515(4) 0.43466(17) 0.29606(13) 0.0382(11) Uani 1 1 d . U . . .
H02V H 0.244311 0.421530 0.322189 0.046 Uiso 1 1 calc R . . . .
C02W C 0.2567(4) 0.06273(17) 0.33626(13) 0.0343(10) Uani 1 1 d . U . . .
C02X C -0.1259(4) 0.01582(18) 0.22643(15) 0.0410(12) Uani 1 1 d . U . . .
H02X H -0.122017 -0.007453 0.247827 0.049 Uiso 1 1 calc R . . . .
C02Y C -0.2198(4) 0.17153(17) 0.08935(13) 0.0330(10) Uani 1 1 d . U . . .
C02Z C -0.1094(4) 0.05734(18) 0.16608(14) 0.0362(10) Uani 1 1 d . U . . .
C030 C 0.0436(4) 0.30410(18) 0.35478(13) 0.0346(10) Uani 1 1 d . U . . .
C031 C 0.2175(4) 0.14456(18) 0.35075(13) 0.0359(11) Uani 1 1 d . U . . .
H031 H 0.218315 0.138967 0.377417 0.043 Uiso 1 1 calc R . . . .
C032 C -0.2711(4) 0.11997(16) 0.25967(13) 0.0303(9) Uani 1 1 d . U . . .
C033 C -0.2804(4) 0.41829(16) 0.17982(13) 0.0328(10) Uani 1 1 d . U . . .
H033 H -0.256362 0.432152 0.154672 0.039 Uiso 1 1 calc R . . . .
C034 C -0.0767(4) 0.01479(18) 0.18960(15) 0.0412(12) Uani 1 1 d . U . . .
H034 H -0.031147 -0.008665 0.181252 0.049 Uiso 1 1 calc R . . . .
C035 C -0.3810(4) 0.26986(17) 0.05547(14) 0.0352(10) Uani 1 1 d . U . . .
H035 H -0.424564 0.266377 0.078844 0.042 Uiso 1 1 calc R . . . .
C036 C -0.0708(4) 0.58307(18) 0.06176(14) 0.0359(10) Uani 1 1 d . U . . .
C037 C 0.1870(4) 0.39158(17) 0.07590(13) 0.0367(11) Uani 1 1 d . U . . .
H037 H 0.196033 0.369704 0.058760 0.044 Uiso 1 1 calc R . . . .
C038 C 0.4644(4) 0.07935(17) 0.43786(14) 0.0361(10) Uani 1 1 d . U . . .
C039 C 0.1444(4) 0.43601(18) 0.06999(14) 0.0369(11) Uani 1 1 d . U . . .
H039 H 0.115544 0.449795 0.048451 0.044 Uiso 1 1 calc R . . . .
C03A C -0.2797(4) 0.28904(17) 0.12347(13) 0.0340(10) Uani 1 1 d . U . . .
H03A H -0.288582 0.312076 0.102377 0.041 Uiso 1 1 calc R . . . .
C03B C 0.1899(4) -0.00933(18) 0.22866(15) 0.0393(11) Uani 1 1 d . U . . .
C03C C 0.1945(4) 0.02676(18) 0.19708(15) 0.0370(10) Uani 1 1 d . U . . .
C03D C 0.2839(4) 0.47807(17) 0.28041(14) 0.0379(11) Uani 1 1 d . U . . .
H03D H 0.307186 0.499426 0.293409 0.045 Uiso 1 1 calc R . . . .
C03E C 0.3821(4) 0.13553(18) 0.07958(14) 0.0374(11) Uani 1 1 d . U . . .
H03E H 0.430587 0.118652 0.092733 0.045 Uiso 1 1 calc R . . . .
C03F C 0.1645(4) 0.52554(18) 0.13429(14) 0.0372(11) Uani 1 1 d . U . . .
C03G C -0.1812(4) 0.27933(17) -0.05386(13) 0.0339(10) Uani 1 1 d . U . . .
C03H C -0.4515(4) 0.42391(18) 0.15947(13) 0.0354(10) Uani 1 1 d . U . . .
C03I C -0.1843(4) 0.05928(17) 0.22602(14) 0.0351(10) Uani 1 1 d . U . . .
C03J C -0.6447(5) 0.4526(2) 0.46186(15) 0.0453(12) Uani 1 1 d . U . . .
H03J H -0.652684 0.422651 0.476015 0.054 Uiso 1 1 calc R . . . .
C03K C -0.3149(4) 0.28875(17) 0.47802(13) 0.0356(10) Uani 1 1 d . U . . .
C03L C -0.2930(4) 0.20331(18) 0.46931(14) 0.0372(11) Uani 1 1 d . U . . .
H03L H -0.266993 0.190602 0.491765 0.045 Uiso 1 1 calc R . . . .
C03M C -0.2401(4) 0.07437(16) 0.25923(14) 0.0324(9) Uani 1 1 d . U . . .
C03N C -0.5162(4) 0.41572(17) 0.41493(14) 0.0363(10) Uani 1 1 d . U . . .
C03O C -0.3128(4) 0.17964(18) 0.44213(14) 0.0385(11) Uani 1 1 d . U . . .
H03O H -0.305828 0.147161 0.442873 0.046 Uiso 1 1 calc R . . . .
C03P C -0.1817(4) 0.03399(18) 0.31999(14) 0.0402(11) Uani 1 1 d . U . . .
H03P H -0.130288 0.054354 0.314655 0.048 Uiso 1 1 calc R . . . .
C03Q C -0.1748(4) 0.30229(18) 0.51120(14) 0.0366(10) Uani 1 1 d . U . . .
H03Q H -0.151018 0.322779 0.489013 0.044 Uiso 1 1 calc R . . . .
C03R C -0.4609(4) 0.38831(17) 0.44114(13) 0.0358(10) Uani 1 1 d . U . . .
C03S C -0.1385(4) 0.10477(17) 0.10516(13) 0.0323(10) Uani 1 1 d . U . . .
C03T C -0.4116(4) 0.29774(17) 0.02311(14) 0.0344(10) Uani 1 1 d . U . . .
C03U C 0.1493(4) 0.21233(19) 0.02031(15) 0.0429(12) Uani 1 1 d . U . . .
C03V C -0.2642(4) 0.24010(17) 0.12267(13) 0.0325(10) Uani 1 1 d . U . . .
C03W C 0.1131(4) 0.28761(17) 0.37962(13) 0.0336(10) Uani 1 1 d . U . . .
H03W H 0.091365 0.270203 0.403708 0.040 Uiso 1 1 calc R . . . .
C03Y C -0.1220(4) 0.29425(18) 0.54268(16) 0.0430(12) Uani 1 1 d . U . . .
C03Z C 0.4009(4) 0.14686(19) 0.03893(14) 0.0370(10) Uani 1 1 d . U . . .
C040 C 0.2840(4) 0.52716(18) 0.21564(14) 0.0378(11) Uani 1 1 d . U . . .
C041 C -0.5766(4) 0.45801(18) 0.42793(15) 0.0398(11) Uani 1 1 d . U . . .
C042 C 0.2620(4) -0.02023(17) 0.32267(14) 0.0376(11) Uani 1 1 d . U . . .
H042 H 0.282602 -0.036010 0.345428 0.045 Uiso 1 1 calc R . . . .
C043 C 0.3247(4) 0.17167(18) 0.02038(13) 0.0362(10) Uani 1 1 d . U . . .
H043 H 0.336147 0.179588 -0.006550 0.043 Uiso 1 1 calc R . . . .
C044 C -0.5431(5) 0.43846(18) 0.34566(15) 0.0421(12) Uani 1 1 d . U . . .
H044 H -0.589804 0.463625 0.347941 0.050 Uiso 1 1 calc R . . . .
C045 C -0.0768(5) -0.1021(2) 0.10350(18) 0.0523(14) Uani 1 1 d . U . . .
C046 C -0.2577(4) 0.21856(17) 0.08987(13) 0.0313(9) Uani 1 1 d . U . . .
C047 C 0.1522(4) 0.45765(17) 0.10307(13) 0.0350(10) Uani 1 1 d . U . . .
C048 C 0.0400(4) 0.03637(19) 0.07636(14) 0.0392(11) Uani 1 1 d . U . . .
H048 H 0.062724 0.066600 0.070498 0.047 Uiso 1 1 calc R . . . .
C049 C -0.1031(4) 0.4130(2) 0.19408(15) 0.0437(12) Uani 1 1 d . U . . .
C04A C 0.3831(4) 0.05460(16) 0.42502(14) 0.0340(10) Uani 1 1 d . U . . .
C04B C 0.1298(4) 0.50501(17) 0.10629(14) 0.0359(10) Uani 1 1 d . U . . .
C04C C -0.5219(4) 0.3849(2) 0.16193(16) 0.0444(12) Uani 1 1 d . U . . .
H04O H -0.484030 0.356094 0.157760 0.067 Uiso 1 1 calc GR . . . .
H04P H -0.564157 0.393386 0.142385 0.067 Uiso 1 1 calc GR . . . .
H04Q H -0.561840 0.380671 0.187182 0.067 Uiso 1 1 calc GR . . . .
C04D C 0.4995(4) 0.1326(2) 0.01499(15) 0.0409(11) Uani 1 1 d . U . . .
C04E C -0.0949(4) 0.06489(17) 0.12640(14) 0.0336(10) Uani 1 1 d . U . . .
C04F C 0.0897(4) 0.0009(2) 0.05673(15) 0.0421(11) Uani 1 1 d . U . . .
C04G C -0.0805(4) -0.01689(18) 0.11221(15) 0.0397(11) Uani 1 1 d . U . . .
H04R H -0.137948 -0.022115 0.130125 0.048 Uiso 1 1 calc R . . . .
C04H C -0.6897(5) 0.5347(2) 0.45258(15) 0.0460(13) Uani 1 1 d . U . . .
H04S H -0.728293 0.560450 0.460665 0.055 Uiso 1 1 calc R . . . .
C04J C -0.2619(4) 0.28023(18) 0.51250(14) 0.0377(11) Uani 1 1 d . U . . .
C04K C 0.1802(4) 0.02163(19) 0.15832(15) 0.0416(12) Uani 1 1 d . U . . .
H04K H 0.153795 -0.003775 0.151219 0.050 Uiso 1 1 calc R . . . .
C04L C 0.2356(4) -0.04019(18) 0.29383(15) 0.0403(11) Uani 1 1 d . U . . .
H04L H 0.231700 -0.072177 0.293594 0.048 Uiso 1 1 calc R . . . .
C04M C -0.4962(5) 0.42464(18) 0.31213(15) 0.0438(13) Uani 1 1 d . U . . .
H04U H -0.500755 0.439905 0.287085 0.053 Uiso 1 1 calc R . . . .
C04N C -0.3196(4) 0.25211(17) 0.45718(13) 0.0343(10) Uani 1 1 d . U . . .
C04O C -0.5134(4) 0.32483(19) 0.02652(15) 0.0413(11) Uani 1 1 d . U . . .
C04P C -0.3285(4) 0.00799(18) 0.30282(17) 0.0442(12) Uani 1 1 d . U . . .
H04V H -0.375099 0.011286 0.285953 0.053 Uiso 1 1 calc R . . . .
C04Q C -0.3606(4) 0.33298(17) 0.46780(14) 0.0348(10) Uani 1 1 d . U . . .
C04R C 0.0517(4) -0.04377(19) 0.06596(16) 0.0437(12) Uani 1 1 d . U . . .
H04W H 0.084463 -0.067841 0.053270 0.052 Uiso 1 1 calc R . . . .
C04S C 0.5672(5) 0.0606(2) 0.41924(18) 0.0508(13) Uani 1 1 d . U . . .
H04A H 0.577207 0.027743 0.429094 0.076 Uiso 1 1 calc GR . . . .
H04B H 0.618026 0.077706 0.425517 0.076 Uiso 1 1 calc GR . . . .
H04C H 0.570330 0.064534 0.391511 0.076 Uiso 1 1 calc GR . . . .
C04T C 0.1734(5) 0.57479(19) 0.13180(15) 0.0478(14) Uani 1 1 d . U . . .
H04T H 0.147670 0.598524 0.114346 0.057 Uiso 1 1 calc R . . . .
C04U C 0.1997(5) -0.0414(2) 0.46675(16) 0.0482(13) Uani 1 1 d . U . . .
C04V C 0.2346(4) 0.60786(18) -0.02761(14) 0.0378(11) Uani 1 1 d . U . . .
H04D H 0.228226 0.634613 -0.014173 0.057 Uiso 1 1 calc GR . . . .
H04E H 0.269211 0.616145 -0.053533 0.057 Uiso 1 1 calc GR . . . .
H04F H 0.271222 0.582435 -0.013986 0.057 Uiso 1 1 calc GR . . . .
C04W C 0.4594(5) 0.0722(2) 0.48220(15) 0.0483(13) Uani 1 1 d . U . . .
H04G H 0.394866 0.082939 0.493972 0.073 Uiso 1 1 calc GR . . . .
H04H H 0.509075 0.089779 0.488778 0.073 Uiso 1 1 calc GR . . . .
H04I H 0.471143 0.039352 0.491599 0.073 Uiso 1 1 calc GR . . . .
C04X C 0.3811(4) 0.2560(2) 0.37628(15) 0.0446(12) Uani 1 1 d . U . . .
H04J H 0.362477 0.231129 0.364354 0.067 Uiso 1 1 calc GR . . . .
H04M H 0.425584 0.243306 0.394302 0.067 Uiso 1 1 calc GR . . . .
H04N H 0.413639 0.279122 0.356598 0.067 Uiso 1 1 calc GR . . . .
C04Y C -0.2991(5) 0.25027(19) 0.54599(14) 0.0432(12) Uani 1 1 d . U . . .
H04Y H -0.358625 0.236263 0.547258 0.052 Uiso 1 1 calc R . . . .
C04Z C 0.1652(5) -0.05736(19) 0.22407(16) 0.0449(12) Uani 1 1 d . U . . .
C050 C 0.3162(5) 0.3207(2) 0.41433(16) 0.0465(13) Uani 1 1 d . U . . .
H05A H 0.338547 0.344875 0.393335 0.070 Uiso 1 1 calc GR . . . .
H05B H 0.368492 0.310785 0.429508 0.070 Uiso 1 1 calc GR . . . .
H05C H 0.259373 0.332718 0.430487 0.070 Uiso 1 1 calc GR . . . .
C051 C 0.0772(4) 0.63335(19) -0.05289(14) 0.0425(12) Uani 1 1 d . U . . .
H05D H 0.012332 0.624741 -0.055154 0.064 Uiso 1 1 calc GR . . . .
H05E H 0.115015 0.640609 -0.078351 0.064 Uiso 1 1 calc GR . . . .
H05F H 0.070929 0.660450 -0.039859 0.064 Uiso 1 1 calc GR . . . .
C052 C -0.6230(4) 0.54185(19) 0.41831(14) 0.0405(11) Uani 1 1 d . U . . .
C053 C 0.1403(5) 0.5489(2) -0.05023(16) 0.0484(13) Uani 1 1 d . U . . .
H05G H 0.182076 0.524782 -0.037706 0.073 Uiso 1 1 calc GR . . . .
H05H H 0.169251 0.557395 -0.076933 0.073 Uiso 1 1 calc GR . . . .
H05I H 0.075833 0.537376 -0.049038 0.073 Uiso 1 1 calc GR . . . .
C055 C -0.5102(5) 0.4693(2) 0.16752(18) 0.0533(15) Uani 1 1 d . U . . .
H05X H -0.544522 0.465164 0.193783 0.080 Uiso 1 1 calc GR . . . .
H05Y H -0.557607 0.477264 0.149869 0.080 Uiso 1 1 calc GR . . . .
H H -0.465712 0.494201 0.164013 0.080 Uiso 1 1 calc GR . . . .
C056 C -0.2476(6) 0.2413(2) 0.57751(16) 0.0544(15) Uani 1 1 d . U . . .
C057 C -0.2337(5) 0.3007(2) -0.08872(15) 0.0471(13) Uani 1 1 d . U . . .
H05Z H -0.296193 0.286778 -0.086284 0.071 Uiso 1 1 calc GR . . . .
HA H -0.192724 0.294537 -0.112435 0.071 Uiso 1 1 calc GR . . . .
HB H -0.244900 0.334085 -0.089145 0.071 Uiso 1 1 calc GR . . . .
C058 C -0.0654(4) 0.2942(2) 0.36666(15) 0.0495(14) Uani 1 1 d . U . . .
C05A C -0.3953(4) 0.4313(2) 0.11801(15) 0.0495(14) Uani 1 1 d . U . . .
H05 H -0.361586 0.460034 0.113570 0.074 Uiso 1 1 calc GR . . . .
HC H -0.441363 0.433222 0.099930 0.074 Uiso 1 1 calc GR . . . .
HD H -0.347644 0.405369 0.114437 0.074 Uiso 1 1 calc GR . . . .
C05B C 0.3285(5) 0.5662(2) 0.22888(15) 0.0497(13) Uani 1 1 d . U . . .
C05C C 0.4500(5) 0.13269(19) 0.42477(18) 0.0518(15) Uani 1 1 d . U . . .
H05J H 0.458320 0.139132 0.396886 0.078 Uiso 1 1 calc GR . . . .
H05K H 0.498343 0.148626 0.433906 0.078 Uiso 1 1 calc GR . . . .
H05L H 0.384482 0.143616 0.435340 0.078 Uiso 1 1 calc GR . . . .
C05D C -0.0320(5) -0.0540(2) 0.09297(16) 0.0459(12) Uani 1 1 d . U . . .
C05F C -0.0416(4) 0.3965(3) 0.22688(17) 0.0571(16) Uani 1 1 d . U . . .
H1AA H -0.067727 0.412086 0.248802 0.086 Uiso 1 1 calc GR . . . .
HE H 0.026252 0.404040 0.217963 0.086 Uiso 1 1 calc GR . . . .
HF H -0.044663 0.363084 0.234440 0.086 Uiso 1 1 calc GR . . . .
C05G C 0.2258(6) 0.5804(2) 0.15932(16) 0.0578(18) Uani 1 1 d . U . . .
H05M H 0.246316 0.608815 0.163582 0.069 Uiso 1 1 calc R . . . .
C05H C 0.0566(5) 0.1840(2) 0.03101(18) 0.0516(14) Uani 1 1 d . U . . .
H05N H 0.072537 0.152915 0.024443 0.077 Uiso 1 1 calc GR . . . .
H05O H 0.005638 0.199353 0.016885 0.077 Uiso 1 1 calc GR . . . .
H05P H 0.033524 0.181876 0.058426 0.077 Uiso 1 1 calc GR . . . .
C05J C -0.5617(4) 0.50250(18) 0.40766(13) 0.0394(11) Uani 1 1 d . U . . .
H2AA H -0.510599 0.506763 0.386679 0.047 Uiso 1 1 calc R . . . .
C05K C -0.1777(4) 0.6025(2) 0.07517(16) 0.0480(13) Uani 1 1 d . U . . .
C05L C -0.1426(5) 0.22995(19) -0.06038(15) 0.0465(13) Uani 1 1 d . U . . .
H3AA H -0.109264 0.215332 -0.039204 0.070 Uiso 1 1 calc GR . . . .
HG H -0.096982 0.231441 -0.084297 0.070 Uiso 1 1 calc GR . . . .
HH H -0.197287 0.211811 -0.061782 0.070 Uiso 1 1 calc GR . . . .
C05M C 0.1758(5) -0.0124(2) -0.01015(17) 0.0566(16) Uani 1 1 d . U . . .
H6AA H 0.174248 -0.045991 -0.003613 0.085 Uiso 1 1 calc GR . . . .
HI H 0.232214 -0.004624 -0.029649 0.085 Uiso 1 1 calc GR . . . .
HJ H 0.116044 0.000118 -0.020000 0.085 Uiso 1 1 calc GR . . . .
C05N C -0.4412(5) 0.40198(19) 0.47684(14) 0.0415(12) Uani 1 1 d . U . . .
H8AA H -0.467416 0.428883 0.487183 0.050 Uiso 1 1 calc R . . . .
C05P C 0.1837(5) 0.0091(2) 0.02664(16) 0.0465(13) Uani 1 1 d . U . . .
C05Q C 0.0875(5) -0.07968(19) 0.24808(19) 0.0521(14) Uani 1 1 d . U . . .
H05Q H 0.049554 -0.064160 0.267145 0.062 Uiso 1 1 calc R . . . .
C05R C -0.1603(5) 0.26365(19) 0.57505(17) 0.0498(13) Uani 1 1 d . U . . .
H9AA H -0.126061 0.257783 0.596184 0.060 Uiso 1 1 calc R . . . .
C05S C -0.3783(4) 0.36874(18) 0.49218(15) 0.0420(12) Uani 1 1 d . U . . .
H0BA H -0.351130 0.368930 0.514637 0.050 Uiso 1 1 calc R . . . .
C05T C 0.0638(5) -0.1252(2) 0.2446(2) 0.0658(16) Uani 1 1 d D U . . .
C05U C 0.1782(5) 0.2193(2) -0.02421(16) 0.0531(14) Uani 1 1 d . U . . .
H05R H 0.236643 0.236909 -0.031547 0.080 Uiso 1 1 calc GR . . . .
H05S H 0.124631 0.236244 -0.036026 0.080 Uiso 1 1 calc GR . . . .
H05T H 0.191193 0.189179 -0.032823 0.080 Uiso 1 1 calc GR . . . .
C05V C -0.5946(4) 0.2913(2) 0.02953(18) 0.0502(13) Uani 1 1 d . U . . .
H1BA H -0.585080 0.276453 0.006612 0.075 Uiso 1 1 calc GR . . . .
HK H -0.658078 0.308413 0.031888 0.075 Uiso 1 1 calc GR . . . .
HL H -0.592075 0.267686 0.052003 0.075 Uiso 1 1 calc GR . . . .
C05W C 0.1265(5) 0.2595(2) 0.03408(18) 0.0535(15) Uani 1 1 d . U . . .
H05U H 0.098701 0.254943 0.061156 0.080 Uiso 1 1 calc GR . . . .
H05V H 0.079751 0.277909 0.019363 0.080 Uiso 1 1 calc GR . . . .
H05W H 0.186595 0.275761 0.030458 0.080 Uiso 1 1 calc GR . . . .
C05X C -0.1869(5) -0.0008(2) 0.35292(17) 0.0544(14) Uani 1 1 d . U . . .
C05Y C -0.3374(5) -0.0275(2) 0.3351(2) 0.0579(15) Uani 1 1 d . U . . .
C05Z C -0.0246(6) -0.1367(2) 0.0770(2) 0.0652(18) Uani 1 1 d . U . . .
H2BA H -0.030818 -0.124508 0.050493 0.098 Uiso 1 1 calc GR . . . .
HM H -0.054579 -0.166449 0.084280 0.098 Uiso 1 1 calc GR . . . .
HN H 0.044470 -0.140999 0.079728 0.098 Uiso 1 1 calc GR . . . .
C060 C -0.7018(5) 0.4908(2) 0.47551(15) 0.0507(13) Uani 1 1 d D U . . .
C061 C -0.0946(5) 0.3092(2) -0.05294(16) 0.0484(13) Uani 1 1 d . U . . .
H06O H -0.119856 0.340313 -0.048547 0.073 Uiso 1 1 calc GR . . . .
H06P H -0.050896 0.311097 -0.077343 0.073 Uiso 1 1 calc GR . . . .
H06Q H -0.058827 0.295034 -0.032341 0.073 Uiso 1 1 calc GR . . . .
C062 C 0.2241(6) -0.0802(2) 0.19513(19) 0.0591(16) Uani 1 1 d . U . . .
H062 H 0.277791 -0.065522 0.179538 0.071 Uiso 1 1 calc R . . . .
C064 C -0.0664(7) -0.1211(2) 0.1456(2) 0.071(2) Uani 1 1 d . U . . .
H06R H 0.002671 -0.125275 0.148204 0.107 Uiso 1 1 calc GR . . . .
H06S H -0.096357 -0.150829 0.153087 0.107 Uiso 1 1 calc GR . . . .
H06U H -0.099083 -0.099237 0.162122 0.107 Uiso 1 1 calc GR . . . .
C065 C -0.0267(5) 0.3192(2) 0.5400(2) 0.0573(15) Uani 1 1 d . U . . .
C066 C -0.0200(6) -0.1493(2) 0.2716(2) 0.081(2) Uani 1 1 d D U . . .
C067 C -0.0889(5) 0.4660(2) 0.1805(2) 0.0677(19) Uani 1 1 d . U . . .
H06V H -0.128568 0.477471 0.160489 0.102 Uiso 1 1 calc GR . . . .
H06W H -0.020173 0.470517 0.170399 0.102 Uiso 1 1 calc GR . . . .
H06X H -0.109024 0.482816 0.202083 0.102 Uiso 1 1 calc GR . . . .
C068 C -0.2675(6) -0.0307(2) 0.3593(2) 0.0612(16) Uani 1 1 d . U . . .
H068 H -0.273080 -0.053750 0.381133 0.073 Uiso 1 1 calc R . . . .
C069 C -0.6929(6) 0.6255(2) 0.40236(17) 0.0571(15) Uani 1 1 d . U . . .
H06Y H -0.754183 0.612154 0.401333 0.086 Uiso 1 1 calc GR . . . .
HO H -0.685533 0.653668 0.383642 0.086 Uiso 1 1 calc GR . . . .
HP H -0.693547 0.633054 0.427935 0.086 Uiso 1 1 calc GR . . . .
C06A C 0.2025(5) 0.0620(2) 0.01384(17) 0.0527(14) Uani 1 1 d . U . . .
H06Z H 0.146354 0.077842 0.003099 0.079 Uiso 1 1 calc GR . . . .
HQ H 0.260852 0.065235 -0.005466 0.079 Uiso 1 1 calc GR . . . .
HR H 0.211842 0.075666 0.035942 0.079 Uiso 1 1 calc GR . . . .
C06B C 0.2727(6) 0.6036(2) 0.23980(18) 0.0603(15) Uani 1 1 d . U . . .
H06B H 0.204072 0.605032 0.241162 0.072 Uiso 1 1 calc R . . . .
C06C C 0.4815(5) 0.1025(3) -0.0138(2) 0.0650(19) Uani 1 1 d . U . . .
H06A H 0.453982 0.073822 -0.000191 0.097 Uiso 1 1 calc GR . . . .
H06C H 0.543146 0.095353 -0.029775 0.097 Uiso 1 1 calc GR . . . .
H06D H 0.435788 0.119177 -0.029942 0.097 Uiso 1 1 calc GR . . . .
C06E C 0.4336(6) 0.5609(3) 0.23074(19) 0.0646(16) Uani 1 1 d . U . . .
H06E H 0.470081 0.533575 0.224929 0.077 Uiso 1 1 calc R . . . .
C06F C -0.5284(5) 0.3498(3) 0.0622(2) 0.0670(19) Uani 1 1 d . U . . .
H06 H -0.530885 0.326841 0.085246 0.101 Uiso 1 1 calc GR . . . .
HS H -0.589654 0.368835 0.063082 0.101 Uiso 1 1 calc GR . . . .
HT H -0.474241 0.369469 0.060602 0.101 Uiso 1 1 calc GR . . . .
C06G C 0.2740(5) -0.0150(2) 0.04428(18) 0.0562(15) Uani 1 1 d . U . . .
H3BA H 0.280621 -0.001563 0.066825 0.084 Uiso 1 1 calc GR . . . .
HU H 0.332974 -0.010487 0.025411 0.084 Uiso 1 1 calc GR . . . .
HV H 0.264900 -0.048105 0.051609 0.084 Uiso 1 1 calc GR . . . .
C06I C -0.1868(6) -0.0983(2) 0.0990(2) 0.0610(16) Uani 1 1 d . U . . .
H4BA H -0.223179 -0.078632 0.116685 0.091 Uiso 1 1 calc GR . . . .
HW H -0.212182 -0.129092 0.104775 0.091 Uiso 1 1 calc GR . . . .
HX H -0.193864 -0.084779 0.072821 0.091 Uiso 1 1 calc GR . . . .
C06J C -0.6063(6) 0.5901(2) 0.39309(16) 0.0568(16) Uani 1 1 d . U . . .
C06K C 0.2019(7) -0.1249(2) 0.1898(2) 0.078(2) Uani 1 1 d D U . . .
C06L C -0.1037(6) 0.3103(3) 0.4056(2) 0.080(2) Uani 1 1 d . U . . .
H06F H -0.056065 0.300626 0.422961 0.120 Uiso 1 1 calc GR . . . .
H06G H -0.165519 0.296405 0.416566 0.120 Uiso 1 1 calc GR . . . .
H06H H -0.113881 0.343951 0.401991 0.120 Uiso 1 1 calc GR . . . .
C06M C -0.2866(7) 0.2076(3) 0.6146(2) 0.0713(18) Uani 1 1 d . U . . .
C06N C -0.4185(6) -0.0619(2) 0.3432(3) 0.075(2) Uani 1 1 d . U . . .
C06O C -0.0627(5) 0.3848(3) 0.16021(19) 0.0642(17) Uani 1 1 d . U . . .
H5BA H -0.079894 0.352685 0.167687 0.096 Uiso 1 1 calc GR . . . .
HY H 0.008228 0.386000 0.154439 0.096 Uiso 1 1 calc GR . . . .
HZ H -0.091498 0.398445 0.137582 0.096 Uiso 1 1 calc GR . . . .
C06P C 0.4801(7) 0.5968(3) 0.2412(2) 0.0809(19) Uani 1 1 d . U . . .
C06Q C 0.5715(5) 0.1047(3) 0.04018(19) 0.0647(18) Uani 1 1 d . U . . .
H06I H 0.582278 0.122613 0.059618 0.097 Uiso 1 1 calc GR . . . .
H06J H 0.633531 0.098303 0.024174 0.097 Uiso 1 1 calc GR . . . .
H06K H 0.543845 0.075494 0.052604 0.097 Uiso 1 1 calc GR . . . .
C06S C 0.5517(6) 0.1768(3) -0.0059(2) 0.0654(17) Uani 1 1 d . U . . .
H06L H 0.514330 0.193000 -0.025358 0.098 Uiso 1 1 calc GR . . . .
H06M H 0.617247 0.167904 -0.018031 0.098 Uiso 1 1 calc GR . . . .
H06N H 0.556331 0.197237 0.012609 0.098 Uiso 1 1 calc GR . . . .
C06T C 0.1236(8) -0.1462(2) 0.2144(3) 0.081(2) Uani 1 1 d . U . . .
H06T H 0.109212 -0.176025 0.210906 0.097 Uiso 1 1 calc R . . . .
C06U C 0.0510(6) 0.3028(3) 0.5077(2) 0.074(2) Uani 1 1 d . U . . .
H6BA H 0.063406 0.269262 0.513173 0.110 Uiso 1 1 calc GR . . . .
H5CA H 0.111567 0.317952 0.506327 0.110 Uiso 1 1 calc GR . . . .
H6CA H 0.026833 0.310743 0.483234 0.110 Uiso 1 1 calc GR . . . .
C06V C -0.5195(6) 0.3630(3) -0.0095(2) 0.080(2) Uani 1 1 d . U . . .
H7BA H -0.471416 0.385783 -0.010606 0.120 Uiso 1 1 calc GR . . . .
H7CA H -0.584844 0.378332 -0.007558 0.120 Uiso 1 1 calc GR . . . .
H8CA H -0.505940 0.348557 -0.032627 0.120 Uiso 1 1 calc GR . . . .
C06X C -0.3732(6) -0.1110(2) 0.3402(3) 0.084(2) Uani 1 1 d . U . . .
H8BA H -0.334751 -0.111557 0.314842 0.126 Uiso 1 1 calc GR . . . .
H9CA H -0.425085 -0.132552 0.344068 0.126 Uiso 1 1 calc GR . . . .
H0DA H -0.331020 -0.120231 0.359643 0.126 Uiso 1 1 calc GR . . . .
C06Z C 0.3233(7) 0.6429(3) 0.24976(19) 0.0688(17) Uani 1 1 d . U . . .
C072 C -0.5111(6) 0.6078(3) 0.4001(3) 0.081(2) Uani 1 1 d . U . . .
H07Q H -0.516827 0.611723 0.426940 0.121 Uiso 1 1 calc GR . . . .
H07R H -0.499055 0.637549 0.383909 0.121 Uiso 1 1 calc GR . . . .
H07S H -0.456941 0.585509 0.394006 0.121 Uiso 1 1 calc GR . . . .
C074 C -0.1284(5) 0.3217(3) 0.3375(2) 0.081(2) Uani 1 1 d . U . . .
H07A H -0.116792 0.354542 0.334302 0.122 Uiso 1 1 calc GR . . . .
H07B H -0.197389 0.317181 0.347032 0.122 Uiso 1 1 calc GR . . . .
H07C H -0.110514 0.310528 0.312943 0.122 Uiso 1 1 calc GR . . . .
C075 C -0.0763(6) 0.2415(3) 0.3704(2) 0.076(2) Uani 1 1 d . U . . .
H07D H -0.078588 0.233378 0.345216 0.114 Uiso 1 1 calc GR . . . .
H07E H -0.136626 0.233245 0.387463 0.114 Uiso 1 1 calc GR . . . .
H07F H -0.020729 0.224641 0.380814 0.114 Uiso 1 1 calc GR . . . .
C076 C -0.7707(6) 0.4842(2) 0.51374(19) 0.0697(18) Uani 1 1 d D U . . .
C079 C 0.2642(8) -0.1483(3) 0.1572(2) 0.099(3) Uani 1 1 d D U . . .
C07A C -0.4891(7) -0.0524(3) 0.3098(3) 0.103(3) Uani 1 1 d . U . . .
H07T H -0.515709 -0.020332 0.307513 0.155 Uiso 1 1 calc GR . . . .
H07U H -0.542629 -0.073174 0.316700 0.155 Uiso 1 1 calc GR . . . .
H07V H -0.450968 -0.058036 0.285417 0.155 Uiso 1 1 calc GR . . . .
C07C C 0.4215(7) 0.6365(3) 0.2499(2) 0.0803(19) Uani 1 1 d . U . . .
H07G H 0.453146 0.660742 0.256298 0.096 Uiso 1 1 calc R . . . .
C07D C -0.4845(7) -0.0578(3) 0.3807(3) 0.104(3) Uani 1 1 d . U . . .
H07W H -0.447710 -0.067923 0.401833 0.156 Uiso 1 1 calc GR . . . .
H07X H -0.539628 -0.077171 0.383398 0.156 Uiso 1 1 calc GR . . . .
H07Y H -0.508566 -0.025571 0.381078 0.156 Uiso 1 1 calc GR . . . .
C07E C -0.2431(7) 0.5642(3) 0.0961(3) 0.092(3) Uani 1 1 d . U . . .
H07H H -0.246232 0.541626 0.079204 0.138 Uiso 1 1 calc GR . . . .
H07I H -0.308668 0.577559 0.103875 0.138 Uiso 1 1 calc GR . . . .
H07J H -0.216289 0.548855 0.118778 0.138 Uiso 1 1 calc GR . . . .
C07G C -0.1082(7) -0.0065(3) 0.3788(2) 0.085(2) Uani 1 1 d . U . . .
C07J C -0.1752(7) 0.6369(3) 0.1037(3) 0.100(3) Uani 1 1 d . U . . .
H07K H -0.135499 0.622946 0.123115 0.149 Uiso 1 1 calc GR . . . .
H07L H -0.241551 0.644088 0.116023 0.149 Uiso 1 1 calc GR . . . .
H07M H -0.146937 0.665387 0.089873 0.149 Uiso 1 1 calc GR . . . .
C07K C 0.0151(7) 0.3102(4) 0.5784(2) 0.090(3) Uani 1 1 d . U . . .
H07Z H -0.032817 0.321533 0.598404 0.136 Uiso 1 1 calc GR . . . .
H1DA H 0.075113 0.326290 0.575396 0.136 Uiso 1 1 calc GR . . . .
H2DA H 0.029140 0.276971 0.585414 0.136 Uiso 1 1 calc GR . . . .
C07L C -0.0939(9) 0.0396(4) 0.3897(3) 0.115(4) Uani 1 1 d . U . . .
H07 H -0.049025 0.056790 0.369488 0.172 Uiso 1 1 calc GR . . . .
H3DA H -0.066640 0.034748 0.413552 0.172 Uiso 1 1 calc GR . . . .
H4DA H -0.156653 0.057234 0.393170 0.172 Uiso 1 1 calc GR . . . .
C07M C 0.1899(9) 0.6726(3) 0.2971(3) 0.104(3) Uani 1 1 d . U . . .
H07N H 0.146163 0.648703 0.295842 0.156 Uiso 1 1 calc GR . . . .
H07O H 0.151353 0.700443 0.303437 0.156 Uiso 1 1 calc GR . . . .
H07P H 0.230931 0.661403 0.316651 0.156 Uiso 1 1 calc GR . . . .
C07P C -0.0478(6) 0.3722(3) 0.5292(3) 0.087(3) Uani 1 1 d . U . . .
H9BA H -0.085330 0.378034 0.508031 0.131 Uiso 1 1 calc GR . . . .
H5DA H 0.013794 0.387322 0.521625 0.131 Uiso 1 1 calc GR . . . .
H6DA H -0.085235 0.384544 0.551294 0.131 Uiso 1 1 calc GR . . . .
C07Q C -0.3685(8) 0.1809(4) 0.6113(2) 0.101(3) Uani 1 1 d . U . . .
H0CA H -0.426221 0.201755 0.608468 0.152 Uiso 1 1 calc GR . . . .
H7DA H -0.382236 0.158059 0.634290 0.152 Uiso 1 1 calc GR . . . .
H8DA H -0.351567 0.165028 0.588984 0.152 Uiso 1 1 calc GR . . . .
C07U C -0.0127(7) -0.0253(5) 0.3559(3) 0.125(4) Uani 1 1 d . U . . .
H1CA H -0.024940 -0.053669 0.346875 0.187 Uiso 1 1 calc GR . . . .
H9DA H 0.037641 -0.032029 0.372359 0.187 Uiso 1 1 calc GR . . . .
H0EA H 0.009359 -0.002198 0.333998 0.187 Uiso 1 1 calc GR . . . .
C07V C -0.6037(8) 0.5855(3) 0.35026(19) 0.091(3) Uani 1 1 d . U . . .
H2CA H -0.542021 0.569667 0.340803 0.136 Uiso 1 1 calc GR . . . .
H1EA H -0.609581 0.616221 0.335265 0.136 Uiso 1 1 calc GR . . . .
H2EA H -0.657907 0.567599 0.347872 0.136 Uiso 1 1 calc GR . . . .
C07Y C -0.1369(8) -0.0415(3) 0.4168(2) 0.099(3) Uani 1 1 d . U . . .
H3CA H -0.197034 -0.029745 0.431283 0.149 Uiso 1 1 calc GR . . . .
H3EA H -0.084457 -0.044697 0.432296 0.149 Uiso 1 1 calc GR . . . .
H4EA H -0.146869 -0.071662 0.410378 0.149 Uiso 1 1 calc GR . . . .
C080 C 0.0125(16) -0.1978(5) 0.2933(6) 0.077(5) Uani 0.343(10) 1 d D U P A 1
H08A H 0.040686 -0.218034 0.274750 0.115 Uiso 0.343(10) 1 calc GR . P A 1
H08B H -0.044102 -0.211680 0.309641 0.115 Uiso 0.343(10) 1 calc GR . P A 1
H08C H 0.061242 -0.193715 0.309059 0.115 Uiso 0.343(10) 1 calc GR . P A 1
C085 C -0.1947(11) 0.1670(4) 0.6185(4) 0.134(4) Uani 1 1 d . U . . .
H08 H -0.172380 0.156908 0.593661 0.201 Uiso 1 1 calc GR . . . .
H5EA H -0.217403 0.140529 0.637169 0.201 Uiso 1 1 calc GR . . . .
H6EA H -0.140721 0.179826 0.626795 0.201 Uiso 1 1 calc GR . . . .
C087 C 0.2526(9) 0.6835(3) 0.2594(3) 0.095(2) Uani 1 1 d . U . . .
C08B C -0.1095(8) -0.1169(4) 0.2724(4) 0.080(4) Uani 0.657(10) 1 d D U P A 2
H08D H -0.110255 -0.097083 0.291782 0.121 Uiso 0.657(10) 1 calc GR . P A 2
H08E H -0.167657 -0.134810 0.278400 0.121 Uiso 0.657(10) 1 calc GR . P A 2
H08F H -0.108872 -0.097814 0.247349 0.121 Uiso 0.657(10) 1 calc GR . P A 2
C08C C 0.6266(10) 0.6252(5) 0.2651(4) 0.135(4) Uani 1 1 d . U . . .
H08G H 0.610574 0.656216 0.252234 0.202 Uiso 1 1 calc GR . . . .
H08H H 0.696895 0.621122 0.265373 0.202 Uiso 1 1 calc GR . . . .
H08I H 0.592066 0.621183 0.291299 0.202 Uiso 1 1 calc GR . . . .
C08D C 0.1101(9) -0.0551(4) 0.4532(3) 0.049(3) Uani 0.513(10) 1 d . U P B 2
H08J H 0.062078 -0.028884 0.451790 0.074 Uiso 0.513(10) 1 calc GR . P B 2
H08K H 0.081833 -0.081029 0.471138 0.074 Uiso 0.513(10) 1 calc GR . P B 2
H08L H 0.128777 -0.064381 0.427906 0.074 Uiso 0.513(10) 1 calc GR . P B 2
C08E C 0.2586(11) -0.1169(4) 0.1186(3) 0.097(4) Uani 0.727(12) 1 d D U P C 1
H08M H 0.190320 -0.108933 0.115813 0.145 Uiso 0.727(12) 1 calc GR . P C 1
H08N H 0.290149 -0.133288 0.097759 0.145 Uiso 0.727(12) 1 calc GR . P C 1
H08O H 0.291913 -0.088673 0.117722 0.145 Uiso 0.727(12) 1 calc GR . P C 1
C08H C -0.2218(8) 0.6317(5) 0.0431(3) 0.126(4) Uani 1 1 d . U . . .
H08P H -0.184709 0.659219 0.033869 0.190 Uiso 1 1 calc GR . . . .
H08Q H -0.289494 0.641091 0.052304 0.190 Uiso 1 1 calc GR . . . .
H08R H -0.219919 0.613883 0.022213 0.190 Uiso 1 1 calc GR . . . .
C08I C 0.3217(11) 0.7268(4) 0.2608(3) 0.127(4) Uani 1 1 d . U . . .
H08S H 0.377324 0.714667 0.273597 0.191 Uiso 1 1 calc GR . . . .
H08T H 0.282998 0.749640 0.274897 0.191 Uiso 1 1 calc GR . . . .
H08U H 0.345125 0.741352 0.234794 0.191 Uiso 1 1 calc GR . . . .
C08J C 0.1863(11) 0.7011(4) 0.2274(4) 0.131(4) Uani 1 1 d . U . . .
H08V H 0.224237 0.698658 0.202261 0.197 Uiso 1 1 calc GR . . . .
H08W H 0.163699 0.733283 0.228673 0.197 Uiso 1 1 calc GR . . . .
H08X H 0.130107 0.682023 0.231547 0.197 Uiso 1 1 calc GR . . . .
C08L C 0.6256(13) 0.5383(5) 0.2676(5) 0.168(5) Uani 1 1 d . U . . .
H08Y H 0.581397 0.533088 0.291841 0.251 Uiso 1 1 calc GR . . . .
H7EA H 0.692536 0.538254 0.272574 0.251 Uiso 1 1 calc GR . . . .
H8EA H 0.620787 0.513763 0.252726 0.251 Uiso 1 1 calc GR . . . .
C08M C -0.2831(10) 0.2274(4) 0.6487(2) 0.127(4) Uani 1 1 d . U . . .
H4CA H -0.227955 0.247126 0.644210 0.190 Uiso 1 1 calc GR . . . .
H9EA H -0.275464 0.202647 0.669928 0.190 Uiso 1 1 calc GR . . . .
H0FA H -0.343723 0.245905 0.654934 0.190 Uiso 1 1 calc GR . . . .
C08O C -0.0441(10) -0.1925(4) 0.2516(4) 0.089(4) Uani 0.657(10) 1 d D U P A 2
H08Z H -0.064676 -0.180581 0.226919 0.133 Uiso 0.657(10) 1 calc GR . P A 2
H1FA H -0.096313 -0.209607 0.268131 0.133 Uiso 0.657(10) 1 calc GR . P A 2
H2FA H 0.014421 -0.213153 0.247754 0.133 Uiso 0.657(10) 1 calc GR . P A 2
C7 C 0.2163(12) -0.1954(4) 0.1552(4) 0.122(6) Uani 0.727(12) 1 d D U P C 1
H7A H 0.217959 -0.216354 0.179265 0.183 Uiso 0.727(12) 1 calc GR . P C 1
H7B H 0.253132 -0.210047 0.134208 0.183 Uiso 0.727(12) 1 calc GR . P C 1
H7C H 0.148718 -0.188654 0.150933 0.183 Uiso 0.727(12) 1 calc GR . P C 1
C8 C 0.2721(12) -0.0851(5) 0.4726(5) 0.071(4) Uani 0.513(10) 1 d . U P B 2
H8A H 0.289158 -0.097749 0.448671 0.107 Uiso 0.513(10) 1 calc GR . P B 2
H8B H 0.240912 -0.108388 0.492460 0.107 Uiso 0.513(10) 1 calc GR . P B 2
H8C H 0.331133 -0.076200 0.480291 0.107 Uiso 0.513(10) 1 calc GR . P B 2
C9 C 0.0945(10) -0.0206(5) 0.4803(4) 0.056(3) Uani 0.487(10) 1 d . U P B 1
H9A H 0.097973 0.001090 0.497892 0.084 Uiso 0.487(10) 1 calc GR . P B 1
H9B H 0.053185 -0.045548 0.493194 0.084 Uiso 0.487(10) 1 calc GR . P B 1
H9C H 0.066747 -0.004382 0.458111 0.084 Uiso 0.487(10) 1 calc GR . P B 1
C17 C -0.7710(12) 0.4333(4) 0.5354(4) 0.083(4) Uani 0.526(10) 1 d D U P D 2
H17A H -0.800475 0.413885 0.521207 0.124 Uiso 0.526(10) 1 calc GR . P D 2
H17B H -0.808805 0.432810 0.560913 0.124 Uiso 0.526(10) 1 calc GR . P D 2
H17C H -0.704053 0.421521 0.537484 0.124 Uiso 0.526(10) 1 calc GR . P D 2
C19 C 0.1897(13) -0.0821(5) 0.4446(5) 0.069(4) Uani 0.487(10) 1 d . U P B 1
H19A H 0.149278 -0.071288 0.424709 0.104 Uiso 0.487(10) 1 calc GR . P B 1
H19B H 0.159119 -0.107525 0.462372 0.104 Uiso 0.487(10) 1 calc GR . P B 1
H19C H 0.254290 -0.092794 0.432893 0.104 Uiso 0.487(10) 1 calc GR . P B 1
C22 C 0.3669(9) -0.1593(5) 0.1664(4) 0.117(5) Uani 0.727(12) 1 d D U P C 1
H22A H 0.394295 -0.130953 0.169776 0.176 Uiso 0.727(12) 1 calc GR . P C 1
H22B H 0.407463 -0.172645 0.145515 0.176 Uiso 0.727(12) 1 calc GR . P C 1
H22C H 0.364941 -0.181462 0.189998 0.176 Uiso 0.727(12) 1 calc GR . P C 1
C28 C -0.8200(12) 0.5309(4) 0.5250(4) 0.067(4) Uani 0.474(10) 1 d D U P D 1
H28A H -0.769986 0.550370 0.528902 0.100 Uiso 0.474(10) 1 calc GR . P D 1
H28B H -0.866241 0.524735 0.548616 0.100 Uiso 0.474(10) 1 calc GR . P D 1
H28C H -0.854490 0.546869 0.504577 0.100 Uiso 0.474(10) 1 calc GR . P D 1
C33 C -0.8826(8) 0.4923(5) 0.4996(4) 0.079(4) Uani 0.526(10) 1 d D U P D 2
H33A H -0.885930 0.521286 0.481933 0.118 Uiso 0.526(10) 1 calc GR . P D 2
H33B H -0.932961 0.493698 0.521929 0.118 Uiso 0.526(10) 1 calc GR . P D 2
H33C H -0.893253 0.466618 0.486832 0.118 Uiso 0.526(10) 1 calc GR . P D 2
C43 C 0.2498(11) -0.0620(5) 0.5007(4) 0.061(4) Uani 0.487(10) 1 d . U P B 1
H43A H 0.316161 -0.073367 0.491641 0.091 Uiso 0.487(10) 1 calc GR . P B 1
H43B H 0.213278 -0.087586 0.515708 0.091 Uiso 0.487(10) 1 calc GR . P B 1
H43C H 0.252129 -0.038260 0.516698 0.091 Uiso 0.487(10) 1 calc GR . P B 1
C49 C -0.6980(10) 0.4685(5) 0.5471(3) 0.069(4) Uani 0.474(10) 1 d D U P D 1
H49A H -0.690353 0.434821 0.552414 0.103 Uiso 0.474(10) 1 calc GR . P D 1
H49B H -0.727107 0.480592 0.570507 0.103 Uiso 0.474(10) 1 calc GR . P D 1
H49C H -0.634103 0.481108 0.537847 0.103 Uiso 0.474(10) 1 calc GR . P D 1
C51 C 0.317(2) -0.1943(7) 0.1725(7) 0.119(15) Uani 0.273(12) 1 d D U P C 2
H51A H 0.352664 -0.189330 0.192564 0.179 Uiso 0.273(12) 1 calc R . P C 2
H51B H 0.268841 -0.217288 0.182865 0.179 Uiso 0.273(12) 1 calc R . P C 2
H51C H 0.362511 -0.205336 0.151632 0.179 Uiso 0.273(12) 1 calc R . P C 2
C60 C 0.1766(14) -0.0268(6) 0.5066(4) 0.082(4) Uani 0.513(10) 1 d . U P B 2
H60A H 0.193888 0.005076 0.505075 0.123 Uiso 0.513(10) 1 calc GR . P B 2
H60B H 0.214170 -0.047188 0.524033 0.123 Uiso 0.513(10) 1 calc GR . P B 2
H60C H 0.106935 -0.029096 0.516149 0.123 Uiso 0.513(10) 1 calc GR . P B 2
C4AA C -0.0572(17) -0.1206(7) 0.3085(5) 0.091(6) Uani 0.343(10) 1 d D U P A 1
H4AA H -0.001123 -0.115946 0.320295 0.136 Uiso 0.343(10) 1 calc GR . P A 1
H4AB H -0.104219 -0.138439 0.327258 0.136 Uiso 0.343(10) 1 calc GR . P A 1
H4AC H -0.088052 -0.090568 0.299409 0.136 Uiso 0.343(10) 1 calc GR . P A 1
C37 C -0.1119(12) -0.1523(8) 0.2548(6) 0.087(6) Uani 0.343(10) 1 d D U P A 1
H37A H -0.133298 -0.121474 0.243074 0.130 Uiso 0.343(10) 1 calc GR . P A 1
H37B H -0.163294 -0.164560 0.274995 0.130 Uiso 0.343(10) 1 calc GR . P A 1
H37C H -0.098367 -0.172769 0.235387 0.130 Uiso 0.343(10) 1 calc GR . P A 1
C0AA C 0.0171(10) -0.1670(4) 0.3077(3) 0.082(4) Uani 0.657(10) 1 d D U P A 2
H0AA H 0.084915 -0.178794 0.302127 0.123 Uiso 0.657(10) 1 calc GR . P A 2
H0AB H -0.022427 -0.191976 0.321983 0.123 Uiso 0.657(10) 1 calc GR . P A 2
H0AC H 0.013489 -0.142047 0.322965 0.123 Uiso 0.657(10) 1 calc GR . P A 2
C89 C 0.3533(15) -0.1158(8) 0.1358(7) 0.103(8) Uani 0.273(12) 1 d D U P C 2
H89A H 0.393794 -0.110990 0.154491 0.154 Uiso 0.273(12) 1 calc R . P C 2
H89B H 0.393105 -0.131147 0.115860 0.154 Uiso 0.273(12) 1 calc R . P C 2
H89C H 0.326270 -0.085987 0.124439 0.154 Uiso 0.273(12) 1 calc R . P C 2
C5AA C 0.206(2) -0.1534(9) 0.1252(6) 0.119(13) Uani 0.273(12) 1 d D U P C 2
H5AA H 0.174016 -0.123581 0.116504 0.179 Uiso 0.273(12) 1 calc R . P C 2
H5AB H 0.250331 -0.164041 0.103872 0.179 Uiso 0.273(12) 1 calc R . P C 2
H5AC H 0.156660 -0.175993 0.135106 0.179 Uiso 0.273(12) 1 calc R . P C 2
C6AA C 0.5953(9) 0.5887(4) 0.2434(3) 0.103(3) Uani 1 1 d . U . . .
C7AA C 0.6466(11) 0.5884(5) 0.2042(4) 0.146(4) Uani 1 1 d . U . . .
H7AA H 0.621011 0.564877 0.192775 0.218 Uiso 1 1 calc GR . . . .
H7AB H 0.716356 0.581477 0.204670 0.218 Uiso 1 1 calc GR . . . .
H7AC H 0.636639 0.618764 0.188975 0.218 Uiso 1 1 calc GR . . . .
C8AA C -0.8384(10) 0.4461(4) 0.5174(4) 0.068(4) Uani 0.474(10) 1 d D U P D 1
H8AB H -0.876437 0.452132 0.496353 0.102 Uiso 0.474(10) 1 calc GR . P D 1
H8AC H -0.882421 0.444824 0.541688 0.102 Uiso 0.474(10) 1 calc GR . P D 1
H8AD H -0.800439 0.416658 0.516485 0.102 Uiso 0.474(10) 1 calc GR . P D 1
C42 C -0.7664(14) 0.5205(6) 0.5380(4) 0.098(5) Uani 0.526(10) 1 d D U P D 2
H42A H -0.811979 0.514115 0.561748 0.147 Uiso 0.526(10) 1 calc R . P D 2
H42B H -0.700251 0.520373 0.543789 0.147 Uiso 0.526(10) 1 calc R . P D 2
H42C H -0.784260 0.550780 0.524247 0.147 Uiso 0.526(10) 1 calc R . P D 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni01 N00B 1.944(4) . ?
Ni01 N00I 1.921(4) . ?
Ni01 N00L 1.938(4) . ?
Ni01 N00O 1.927(4) . ?
Ni02 N00C 1.914(4) . ?
Ni02 N00D 1.933(4) . ?
Ni02 N00E 1.918(4) . ?
Ni02 N00H 1.903(4) . ?
Ni03 N00K 1.924(4) . ?
Ni03 N00P 1.948(4) . ?
Ni03 N00Q 1.933(4) . ?
Ni03 N00R 1.940(4) . ?
Ni04 N00J 1.920(4) . ?
Ni04 N00M 1.937(4) . ?
Ni04 N00U 1.923(4) . ?
Ni04 N00V 1.908(4) . ?
O007 C01C 1.222(6) . ?
O008 C01N 1.217(6) . ?
N00A C00Z 1.362(6) . ?
N00A C01T 1.332(6) . ?
N00B C00Y 1.358(6) . ?
N00B C02A 1.395(6) . ?
N00C C01M 1.370(6) . ?
N00C C047 1.389(6) . ?
N00D C018 1.376(6) . ?
N00D C019 1.375(6) . ?
N00E C02N 1.381(7) . ?
N00E C03F 1.374(6) . ?
N00G C010 1.340(6) . ?
N00G C016 1.342(6) . ?
N00H C01G 1.378(6) . ?
N00H C02O 1.385(6) . ?
N00I C01A 1.383(6) . ?
N00I C01B 1.379(6) . ?
N00J C01W 1.365(6) . ?
N00J C024 1.390(6) . ?
N00K C01J 1.382(6) . ?
N00K C032 1.378(6) . ?
N00L C02I 1.365(6) . ?
N00L C03C 1.373(6) . ?
N00M C01O 1.373(6) . ?
N00M C01X 1.390(6) . ?
N00O C01H 1.391(6) . ?
N00O C02S 1.377(6) . ?
N00P C02G 1.347(6) . ?
N00P C03V 1.401(6) . ?
N00Q C02Y 1.386(6) . ?
N00Q C03S 1.372(6) . ?
N00R C02Z 1.390(6) . ?
N00R C03I 1.369(6) . ?
N00U C025 1.379(6) . ?
N00U C04N 1.381(6) . ?
N00V C03R 1.383(6) . ?
N00V C04Q 1.395(6) . ?
C00W C011 1.380(7) . ?
C00W C01O 1.443(6) . ?
C00W C01T 1.416(6) . ?
C00X C012 1.378(7) . ?
C00X C01B 1.415(6) . ?
C00X C01N 1.470(6) . ?
C00Y C016 1.432(6) . ?
C00Y C02C 1.428(6) . ?
C00Z C01J 1.388(7) . ?
C00Z C02G 1.418(6) . ?
C010 C012 1.417(6) . ?
C010 C019 1.468(6) . ?
C011 C01C 1.465(7) . ?
C011 C01J 1.411(6) . ?
C012 C018 1.448(6) . ?
C013 H013 0.9300 . ?
C013 C017 1.409(6) . ?
C013 C01K 1.381(7) . ?
C014 C01Q 1.372(7) . ?
C014 C029 1.492(6) . ?
C014 C02U 1.394(6) . ?
C015 C01D 1.538(6) . ?
C015 C02U 1.391(6) . ?
C015 C03W 1.401(7) . ?
C016 C01B 1.403(6) . ?
C017 C02L 1.385(7) . ?
C017 C02R 1.540(6) . ?
C018 C023 1.364(6) . ?
C019 C029 1.391(6) . ?
C01A C01N 1.506(7) . ?
C01A C022 1.356(7) . ?
C01C C032 1.505(6) . ?
C01D C02J 1.538(7) . ?
C01D C04X 1.532(7) . ?
C01D C050 1.515(7) . ?
C01E C01F 1.383(7) . ?
C01E C01Y 1.503(6) . ?
C01E C02M 1.392(7) . ?
C01F H01F 0.9300 . ?
C01F C020 1.404(7) . ?
C01G C029 1.390(7) . ?
C01G C02V 1.429(7) . ?
C01H C03B 1.395(7) . ?
C01H C04L 1.419(7) . ?
C01I H01I 0.9300 . ?
C01I C01U 1.361(7) . ?
C01I C03S 1.424(6) . ?
C01K C02F 1.402(7) . ?
C01K C04B 1.487(6) . ?
C01L H01L 0.9300 . ?
C01L C02G 1.430(7) . ?
C01L C03A 1.353(6) . ?
C01M C023 1.386(7) . ?
C01M C037 1.447(6) . ?
C01O C02D 1.382(6) . ?
C01P H01P 0.9300 . ?
C01P C02I 1.431(7) . ?
C01P C04K 1.308(8) . ?
C01Q H01Q 0.9300 . ?
C01Q C030 1.405(7) . ?
C01R C01V 1.391(6) . ?
C01R C02E 1.378(7) . ?
C01R C03G 1.543(6) . ?
C01S C02B 1.395(7) . ?
C01S C02T 1.383(8) . ?
C01S C04U 1.529(7) . ?
C01T C01X 1.464(6) . ?
C01U H01U 0.9300 . ?
C01U C02Y 1.423(6) . ?
C01V H01V 0.9300 . ?
C01V C021 1.410(7) . ?
C01W C01Y 1.392(7) . ?
C01W C04M 1.436(7) . ?
C01X C01Y 1.371(7) . ?
C01Z C022 1.501(6) . ?
C01Z C02P 1.381(7) . ?
C01Z C03E 1.406(8) . ?
C020 C033 1.376(7) . ?
C020 C03H 1.538(6) . ?
C021 C035 1.379(7) . ?
C021 C046 1.495(6) . ?
C022 C02I 1.407(7) . ?
C023 H023 0.9300 . ?
C024 C03N 1.377(7) . ?
C024 C044 1.440(7) . ?
C025 C02D 1.381(6) . ?
C025 C03O 1.427(6) . ?
C026 H026 0.9300 . ?
C026 C02Q 1.401(7) . ?
C026 C04A 1.389(7) . ?
C027 C02M 1.371(7) . ?
C027 C033 1.429(7) . ?
C027 C049 1.515(7) . ?
C028 C048 1.371(8) . ?
C028 C04E 1.506(6) . ?
C028 C04G 1.394(8) . ?
C02A C02W 1.385(7) . ?
C02A C031 1.427(7) . ?
C02B H02B 0.9300 . ?
C02B C02Q 1.389(7) . ?
C02C H02C 0.9300 . ?
C02C C031 1.343(7) . ?
C02D H02G 0.9300 . ?
C02E H02H 0.9300 . ?
C02E C03T 1.404(7) . ?
C02F H02F 0.9300 . ?
C02F C036 1.401(7) . ?
C02H C02P 1.405(7) . ?
C02H C03U 1.536(7) . ?
C02H C043 1.392(7) . ?
C02J H02A 0.9600 . ?
C02J H02D 0.9600 . ?
C02J H02E 0.9600 . ?
C02K C03M 1.499(7) . ?
C02K C03P 1.383(7) . ?
C02K C04P 1.390(8) . ?
C02L H02L 0.9300 . ?
C02L C036 1.389(7) . ?
C02M H02M 0.9300 . ?
C02N C040 1.394(7) . ?
C02N C05G 1.421(7) . ?
C02O C03D 1.430(6) . ?
C02O C040 1.388(7) . ?
C02P H02P 0.9300 . ?
C02Q C02W 1.486(6) . ?
C02R C04V 1.548(7) . ?
C02R C051 1.529(7) . ?
C02R C053 1.537(7) . ?
C02S C02W 1.409(7) . ?
C02S C042 1.428(7) . ?
C02T H02T 0.9300 . ?
C02T C04A 1.407(7) . ?
C02U H02U 0.9300 . ?
C02V H02V 0.9300 . ?
C02V C03D 1.362(7) . ?
C02X H02X 0.9300 . ?
C02X C034 1.364(8) . ?
C02X C03I 1.427(7) . ?
C02Y C046 1.412(7) . ?
C02Z C034 1.446(7) . ?
C02Z C04E 1.364(7) . ?
C030 C03W 1.400(7) . ?
C030 C058 1.518(8) . ?
C031 H031 0.9300 . ?
C032 C03M 1.348(7) . ?
C033 H033 0.9300 . ?
C034 H034 0.9300 . ?
C035 H035 0.9300 . ?
C035 C03T 1.388(7) . ?
C036 C05K 1.547(7) . ?
C037 H037 0.9300 . ?
C037 C039 1.360(7) . ?
C038 C04A 1.535(7) . ?
C038 C04S 1.544(8) . ?
C038 C04W 1.535(7) . ?
C038 C05C 1.538(7) . ?
C039 H039 0.9300 . ?
C039 C047 1.432(7) . ?
C03A H03A 0.9300 . ?
C03A C03V 1.413(7) . ?
C03B C03C 1.392(7) . ?
C03B C04Z 1.493(7) . ?
C03C C04K 1.445(7) . ?
C03D H03D 0.9300 . ?
C03E H03E 0.9300 . ?
C03E C03Z 1.403(7) . ?
C03F C04B 1.394(7) . ?
C03F C04T 1.423(7) . ?
C03G C057 1.542(7) . ?
C03G C05L 1.516(7) . ?
C03G C061 1.529(8) . ?
C03H C04C 1.525(8) . ?
C03H C055 1.519(7) . ?
C03H C05A 1.526(7) . ?
C03I C03M 1.399(7) . ?
C03J H03J 0.9300 . ?
C03J C041 1.385(8) . ?
C03J C060 1.398(8) . ?
C03K C04J 1.493(7) . ?
C03K C04N 1.393(7) . ?
C03K C04Q 1.391(7) . ?
C03L H03L 0.9300 . ?
C03L C03O 1.337(7) . ?
C03L C04N 1.437(7) . ?
C03N C03R 1.394(7) . ?
C03N C041 1.505(7) . ?
C03O H03O 0.9300 . ?
C03P H03P 0.9300 . ?
C03P C05X 1.403(7) . ?
C03Q H03Q 0.9300 . ?
C03Q C03Y 1.400(7) . ?
C03Q C04J 1.389(8) . ?
C03R C05N 1.451(7) . ?
C03S C04E 1.411(7) . ?
C03T C04O 1.534(7) . ?
C03U C05H 1.527(8) . ?
C03U C05U 1.539(7) . ?
C03U C05W 1.510(8) . ?
C03V C046 1.387(6) . ?
C03W H03W 0.9300 . ?
C03Y C05R 1.382(9) . ?
C03Y C065 1.524(9) . ?
C03Z C043 1.405(7) . ?
C03Z C04D 1.530(7) . ?
C040 C05B 1.496(8) . ?
C041 C05J 1.377(7) . ?
C042 H042 0.9300 . ?
C042 C04L 1.358(7) . ?
C043 H043 0.9300 . ?
C044 H044 0.9300 . ?
C044 C04M 1.352(8) . ?
C045 C05D 1.529(9) . ?
C045 C05Z 1.531(8) . ?
C045 C064 1.523(9) . ?
C045 C06I 1.530(10) . ?
C047 C04B 1.393(7) . ?
C048 H048 0.9300 . ?
C048 C04F 1.394(7) . ?
C049 C05F 1.532(7) . ?
C049 C067 1.543(8) . ?
C049 C06O 1.553(9) . ?
C04C H04O 0.9600 . ?
C04C H04P 0.9600 . ?
C04C H04Q 0.9600 . ?
C04D C06C 1.502(8) . ?
C04D C06Q 1.526(8) . ?
C04D C06S 1.533(9) . ?
C04F C04R 1.398(8) . ?
C04F C05P 1.535(9) . ?
C04G H04R 0.9300 . ?
C04G C05D 1.418(7) . ?
C04H H04S 0.9300 . ?
C04H C052 1.386(8) . ?
C04H C060 1.394(8) . ?
C04J C04Y 1.394(7) . ?
C04K H04K 0.9300 . ?
C04L H04L 0.9300 . ?
C04M H04U 0.9300 . ?
C04O C05V 1.513(8) . ?
C04O C06F 1.525(8) . ?
C04O C06V 1.548(8) . ?
C04P H04V 0.9300 . ?
C04P C05Y 1.397(8) . ?
C04Q C05S 1.428(7) . ?
C04R H04W 0.9300 . ?
C04R C05D 1.382(9) . ?
C04S H04A 0.9600 . ?
C04S H04B 0.9600 . ?
C04S H04C 0.9600 . ?
C04T H04T 0.9300 . ?
C04T C05G 1.335(8) . ?
C04U C08D 1.492(13) . ?
C04U C8 1.542(15) . ?
C04U C9 1.542(15) . ?
C04U C19 1.539(15) . ?
C04U C43 1.493(13) . ?
C04U C60 1.509(15) . ?
C04V H04D 0.9600 . ?
C04V H04E 0.9600 . ?
C04V H04F 0.9600 . ?
C04W H04G 0.9600 . ?
C04W H04H 0.9600 . ?
C04W H04I 0.9600 . ?
C04X H04J 0.9600 . ?
C04X H04M 0.9600 . ?
C04X H04N 0.9600 . ?
C04Y H04Y 0.9300 . ?
C04Y C056 1.391(8) . ?
C04Z C05Q 1.379(9) . ?
C04Z C062 1.407(9) . ?
C050 H05A 0.9600 . ?
C050 H05B 0.9600 . ?
C050 H05C 0.9600 . ?
C051 H05D 0.9600 . ?
C051 H05E 0.9600 . ?
C051 H05F 0.9600 . ?
C052 C05J 1.416(7) . ?
C052 C06J 1.538(8) . ?
C053 H05G 0.9600 . ?
C053 H05H 0.9600 . ?
C053 H05I 0.9600 . ?
C055 H05X 0.9600 . ?
C055 H05Y 0.9600 . ?
C055 H 0.9600 . ?
C056 C05R 1.388(10) . ?
C056 C06M 1.544(9) . ?
C057 H05Z 0.9600 . ?
C057 HA 0.9600 . ?
C057 HB 0.9600 . ?
C058 C06L 1.519(9) . ?
C058 C074 1.529(8) . ?
C058 C075 1.521(10) . ?
C05A H05 0.9600 . ?
C05A HC 0.9600 . ?
C05A HD 0.9600 . ?
C05B C06B 1.338(9) . ?
C05B C06E 1.444(10) . ?
C05C H05J 0.9600 . ?
C05C H05K 0.9600 . ?
C05C H05L 0.9600 . ?
C05F H1AA 0.9600 . ?
C05F HE 0.9600 . ?
C05F HF 0.9600 . ?
C05G H05M 0.9300 . ?
C05H H05N 0.9600 . ?
C05H H05O 0.9600 . ?
C05H H05P 0.9600 . ?
C05J H2AA 0.9300 . ?
C05K C07E 1.499(10) . ?
C05K C07J 1.532(11) . ?
C05K C08H 1.478(10) . ?
C05L H3AA 0.9600 . ?
C05L HG 0.9600 . ?
C05L HH 0.9600 . ?
C05M H6AA 0.9600 . ?
C05M HI 0.9600 . ?
C05M HJ 0.9600 . ?
C05M C05P 1.549(7) . ?
C05N H8AA 0.9300 . ?
C05N C05S 1.340(8) . ?
C05P C06A 1.549(8) . ?
C05P C06G 1.537(8) . ?
C05Q H05Q 0.9300 . ?
C05Q C05T 1.407(8) . ?
C05R H9AA 0.9300 . ?
C05S H0BA 0.9300 . ?
C05T C066 1.504(10) . ?
C05T C06T 1.418(12) . ?
C05U H05R 0.9600 . ?
C05U H05S 0.9600 . ?
C05U H05T 0.9600 . ?
C05V H1BA 0.9600 . ?
C05V HK 0.9600 . ?
C05V HL 0.9600 . ?
C05W H05U 0.9600 . ?
C05W H05V 0.9600 . ?
C05W H05W 0.9600 . ?
C05X C068 1.422(10) . ?
C05X C07G 1.505(10) . ?
C05Y C068 1.371(11) . ?
C05Y C06N 1.512(10) . ?
C05Z H2BA 0.9600 . ?
C05Z HM 0.9600 . ?
C05Z HN 0.9600 . ?
C060 C076 1.506(8) . ?
C061 H06O 0.9600 . ?
C061 H06P 0.9600 . ?
C061 H06Q 0.9600 . ?
C062 H062 0.9300 . ?
C062 C06K 1.398(9) . ?
C064 H06R 0.9600 . ?
C064 H06S 0.9600 . ?
C064 H06U 0.9600 . ?
C065 C06U 1.530(9) . ?
C065 C07K 1.532(10) . ?
C065 C07P 1.528(10) . ?
C066 C080 1.549(12) . ?
C066 C08B 1.474(11) . ?
C066 C08O 1.612(10) . ?
C066 C4AA 1.641(13) . ?
C066 C37 1.491(13) . ?
C066 C0AA 1.448(11) . ?
C067 H06V 0.9600 . ?
C067 H06W 0.9600 . ?
C067 H06X 0.9600 . ?
C068 H068 0.9300 . ?
C069 H06Y 0.9600 . ?
C069 HO 0.9600 . ?
C069 HP 0.9600 . ?
C069 C06J 1.526(9) . ?
C06A H06Z 0.9600 . ?
C06A HQ 0.9600 . ?
C06A HR 0.9600 . ?
C06B H06B 0.9300 . ?
C06B C06Z 1.494(10) . ?
C06C H06A 0.9600 . ?
C06C H06C 0.9600 . ?
C06C H06D 0.9600 . ?
C06E H06E 0.9300 . ?
C06E C06P 1.388(10) . ?
C06F H06 0.9600 . ?
C06F HS 0.9600 . ?
C06F HT 0.9600 . ?
C06G H3BA 0.9600 . ?
C06G HU 0.9600 . ?
C06G HV 0.9600 . ?
C06I H4BA 0.9600 . ?
C06I HW 0.9600 . ?
C06I HX 0.9600 . ?
C06J C072 1.509(12) . ?
C06J C07V 1.533(9) . ?
C06K C06T 1.381(13) . ?
C06K C079 1.527(9) . ?
C06L H06F 0.9600 . ?
C06L H06G 0.9600 . ?
C06L H06H 0.9600 . ?
C06M C07Q 1.443(12) . ?
C06M C085 1.650(14) . ?
C06M C08M 1.421(11) . ?
C06N C06X 1.511(9) . ?
C06N C07A 1.617(13) . ?
C06N C07D 1.489(11) . ?
C06O H5BA 0.9600 . ?
C06O HY 0.9600 . ?
C06O HZ 0.9600 . ?
C06P C07C 1.384(12) . ?
C06P C6AA 1.586(14) . ?
C06Q H06I 0.9600 . ?
C06Q H06J 0.9600 . ?
C06Q H06K 0.9600 . ?
C06S H06L 0.9600 . ?
C06S H06M 0.9600 . ?
C06S H06N 0.9600 . ?
C06T H06T 0.9300 . ?
C06U H6BA 0.9600 . ?
C06U H5CA 0.9600 . ?
C06U H6CA 0.9600 . ?
C06V H7BA 0.9600 . ?
C06V H7CA 0.9600 . ?
C06V H8CA 0.9600 . ?
C06X H8BA 0.9600 . ?
C06X H9CA 0.9600 . ?
C06X H0DA 0.9600 . ?
C06Z C07C 1.341(12) . ?
C06Z C087 1.500(12) . ?
C072 H07Q 0.9600 . ?
C072 H07R 0.9600 . ?
C072 H07S 0.9600 . ?
C074 H07A 0.9600 . ?
C074 H07B 0.9600 . ?
C074 H07C 0.9600 . ?
C075 H07D 0.9600 . ?
C075 H07E 0.9600 . ?
C075 H07F 0.9600 . ?
C076 C17 1.539(11) . ?
C076 C28 1.537(11) . ?
C076 C33 1.674(12) . ?
C076 C49 1.648(12) . ?
C076 C8AA 1.471(11) . ?
C076 C42 1.466(11) . ?
C079 C08E 1.516(11) . ?
C079 C7 1.575(11) . ?
C079 C22 1.490(12) . ?
C079 C51 1.518(13) . ?
C079 C89 1.609(15) . ?
C079 C5AA 1.516(14) . ?
C07A H07T 0.9600 . ?
C07A H07U 0.9600 . ?
C07A H07V 0.9600 . ?
C07C H07G 0.9300 . ?
C07D H07W 0.9600 . ?
C07D H07X 0.9600 . ?
C07D H07Y 0.9600 . ?
C07E H07H 0.9600 . ?
C07E H07I 0.9600 . ?
C07E H07J 0.9600 . ?
C07G C07L 1.481(13) . ?
C07G C07U 1.525(13) . ?
C07G C07Y 1.557(10) . ?
C07J H07K 0.9600 . ?
C07J H07L 0.9600 . ?
C07J H07M 0.9600 . ?
C07K H07Z 0.9600 . ?
C07K H1DA 0.9600 . ?
C07K H2DA 0.9600 . ?
C07L H07 0.9600 . ?
C07L H3DA 0.9600 . ?
C07L H4DA 0.9600 . ?
C07M H07N 0.9600 . ?
C07M H07O 0.9600 . ?
C07M H07P 0.9600 . ?
C07M C087 1.461(13) . ?
C07P H9BA 0.9600 . ?
C07P H5DA 0.9600 . ?
C07P H6DA 0.9600 . ?
C07Q H0CA 0.9600 . ?
C07Q H7DA 0.9600 . ?
C07Q H8DA 0.9600 . ?
C07U H1CA 0.9600 . ?
C07U H9DA 0.9600 . ?
C07U H0EA 0.9600 . ?
C07V H2CA 0.9600 . ?
C07V H1EA 0.9600 . ?
C07V H2EA 0.9600 . ?
C07Y H3CA 0.9600 . ?
C07Y H3EA 0.9600 . ?
C07Y H4EA 0.9600 . ?
C080 H08A 0.9600 . ?
C080 H08B 0.9600 . ?
C080 H08C 0.9600 . ?
C085 H08 0.9600 . ?
C085 H5EA 0.9600 . ?
C085 H6EA 0.9600 . ?
C087 C08I 1.639(15) . ?
C087 C08J 1.557(15) . ?
C08B H08D 0.9600 . ?
C08B H08E 0.9600 . ?
C08B H08F 0.9600 . ?
C08C H08G 0.9600 . ?
C08C H08H 0.9600 . ?
C08C H08I 0.9600 . ?
C08C C6AA 1.523(14) . ?
C08D H08J 0.9600 . ?
C08D H08K 0.9600 . ?
C08D H08L 0.9600 . ?
C08E H08M 0.9600 . ?
C08E H08N 0.9600 . ?
C08E H08O 0.9600 . ?
C08H H08P 0.9600 . ?
C08H H08Q 0.9600 . ?
C08H H08R 0.9600 . ?
C08I H08S 0.9600 . ?
C08I H08T 0.9600 . ?
C08I H08U 0.9600 . ?
C08J H08V 0.9600 . ?
C08J H08W 0.9600 . ?
C08J H08X 0.9600 . ?
C08L H08Y 0.9600 . ?
C08L H7EA 0.9600 . ?
C08L H8EA 0.9600 . ?
C08L C6AA 1.620(16) . ?
C08M H4CA 0.9600 . ?
C08M H9EA 0.9600 . ?
C08M H0FA 0.9600 . ?
C08O H08Z 0.9600 . ?
C08O H1FA 0.9600 . ?
C08O H2FA 0.9600 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 0.9600 . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
C60 H60A 0.9600 . ?
C60 H60B 0.9600 . ?
C60 H60C 0.9600 . ?
C4AA H4AA 0.9600 . ?
C4AA H4AB 0.9600 . ?
C4AA H4AC 0.9600 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C0AA H0AA 0.9600 . ?
C0AA H0AB 0.9600 . ?
C0AA H0AC 0.9600 . ?
C89 H89A 0.9600 . ?
C89 H89B 0.9600 . ?
C89 H89C 0.9600 . ?
C5AA H5AA 0.9600 . ?
C5AA H5AB 0.9600 . ?
C5AA H5AC 0.9600 . ?
C6AA C7AA 1.445(15) . ?
C7AA H7AA 0.9600 . ?
C7AA H7AB 0.9600 . ?
C7AA H7AC 0.9600 . ?
C8AA H8AB 0.9600 . ?
C8AA H8AC 0.9600 . ?
C8AA H8AD 0.9600 . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N00I Ni01 N00B 90.59(16) . . ?
N00I Ni01 N00L 89.76(17) . . ?
N00I Ni01 N00O 175.46(18) . . ?
N00L Ni01 N00B 175.47(18) . . ?
N00O Ni01 N00B 89.80(16) . . ?
N00O Ni01 N00L 90.21(17) . . ?
N00C Ni02 N00D 91.38(16) . . ?
N00C Ni02 N00E 89.05(16) . . ?
N00E Ni02 N00D 178.22(18) . . ?
N00H Ni02 N00C 178.73(18) . . ?
N00H Ni02 N00D 89.39(16) . . ?
N00H Ni02 N00E 90.21(17) . . ?
N00K Ni03 N00P 90.55(16) . . ?
N00K Ni03 N00Q 175.78(18) . . ?
N00K Ni03 N00R 89.67(16) . . ?
N00Q Ni03 N00P 89.71(16) . . ?
N00Q Ni03 N00R 90.38(16) . . ?
N00R Ni03 N00P 175.81(19) . . ?
N00J Ni04 N00M 90.12(16) . . ?
N00J Ni04 N00U 176.42(19) . . ?
N00U Ni04 N00M 90.98(16) . . ?
N00V Ni04 N00J 89.70(16) . . ?
N00V Ni04 N00M 175.19(18) . . ?
N00V Ni04 N00U 89.48(16) . . ?
C01T N00A C00Z 117.0(4) . . ?
C00Y N00B Ni01 128.1(3) . . ?
C00Y N00B C02A 104.3(4) . . ?
C02A N00B Ni01 127.4(3) . . ?
C01M N00C Ni02 126.4(3) . . ?
C01M N00C C047 105.0(4) . . ?
C047 N00C Ni02 128.4(3) . . ?
C018 N00D Ni02 124.6(3) . . ?
C019 N00D Ni02 126.6(3) . . ?
C019 N00D C018 108.8(4) . . ?
C02N N00E Ni02 127.0(3) . . ?
C03F N00E Ni02 127.7(3) . . ?
C03F N00E C02N 105.3(4) . . ?
C010 N00G C016 116.8(4) . . ?
C01G N00H Ni02 127.9(3) . . ?
C01G N00H C02O 104.9(4) . . ?
C02O N00H Ni02 127.2(3) . . ?
C01A N00I Ni01 127.1(3) . . ?
C01B N00I Ni01 126.5(3) . . ?
C01B N00I C01A 106.4(4) . . ?
C01W N00J Ni04 126.9(3) . . ?
C01W N00J C024 106.7(4) . . ?
C024 N00J Ni04 126.2(3) . . ?
C01J N00K Ni03 126.2(3) . . ?
C032 N00K Ni03 127.3(3) . . ?
C032 N00K C01J 106.5(4) . . ?
C02I N00L Ni01 127.6(3) . . ?
C02I N00L C03C 104.6(4) . . ?
C03C N00L Ni01 127.1(3) . . ?
C01O N00M Ni04 126.6(3) . . ?
C01O N00M C01X 108.0(4) . . ?
C01X N00M Ni04 125.1(3) . . ?
C01H N00O Ni01 127.5(3) . . ?
C02S N00O Ni01 127.3(3) . . ?
C02S N00O C01H 104.4(4) . . ?
C02G N00P Ni03 127.5(3) . . ?
C02G N00P C03V 105.2(4) . . ?
C03V N00P Ni03 127.2(3) . . ?
C02Y N00Q Ni03 127.1(3) . . ?
C03S N00Q Ni03 127.3(3) . . ?
C03S N00Q C02Y 104.4(4) . . ?
C02Z N00R Ni03 126.3(3) . . ?
C03I N00R Ni03 127.6(3) . . ?
C03I N00R C02Z 105.7(4) . . ?
C025 N00U Ni04 126.1(3) . . ?
C025 N00U C04N 105.4(4) . . ?
C04N N00U Ni04 128.4(3) . . ?
C03R N00V Ni04 127.7(3) . . ?
C03R N00V C04Q 105.4(4) . . ?
C04Q N00V Ni04 126.7(3) . . ?
C011 C00W C01O 136.5(4) . . ?
C011 C00W C01T 117.6(4) . . ?
C01T C00W C01O 105.8(4) . . ?
C012 C00X C01B 119.0(4) . . ?
C012 C00X C01N 135.5(4) . . ?
C01B C00X C01N 105.4(4) . . ?
N00B C00Y C016 124.5(4) . . ?
N00B C00Y C02C 111.6(4) . . ?
C02C C00Y C016 123.3(4) . . ?
N00A C00Z C01J 122.4(4) . . ?
N00A C00Z C02G 116.8(4) . . ?
C01J C00Z C02G 120.6(4) . . ?
N00G C010 C012 124.9(4) . . ?
N00G C010 C019 128.8(4) . . ?
C012 C010 C019 106.2(4) . . ?
C00W C011 C01C 135.0(4) . . ?
C00W C011 C01J 118.6(4) . . ?
C01J C011 C01C 106.3(4) . . ?
C00X C012 C010 117.4(4) . . ?
C00X C012 C018 136.3(4) . . ?
C010 C012 C018 106.2(4) . . ?
C017 C013 H013 119.6 . . ?
C01K C013 H013 119.6 . . ?
C01K C013 C017 120.8(5) . . ?
C01Q C014 C029 117.0(4) . . ?
C01Q C014 C02U 119.5(4) . . ?
C02U C014 C029 123.5(4) . . ?
C02U C015 C01D 120.8(4) . . ?
C02U C015 C03W 117.8(4) . . ?
C03W C015 C01D 121.4(4) . . ?
N00G C016 C00Y 116.5(4) . . ?
N00G C016 C01B 123.2(4) . . ?
C01B C016 C00Y 119.7(4) . . ?
C013 C017 C02R 118.2(4) . . ?
C02L C017 C013 118.3(4) . . ?
C02L C017 C02R 123.5(4) . . ?
N00D C018 C012 109.7(4) . . ?
C023 C018 N00D 126.4(4) . . ?
C023 C018 C012 123.4(4) . . ?
N00D C019 C010 108.7(4) . . ?
N00D C019 C029 125.1(4) . . ?
C029 C019 C010 125.5(4) . . ?
N00I C01A C01N 110.1(4) . . ?
C022 C01A N00I 126.4(5) . . ?
C022 C01A C01N 122.5(4) . . ?
N00I C01B C00X 113.7(4) . . ?
N00I C01B C016 127.7(4) . . ?
C016 C01B C00X 118.6(4) . . ?
O007 C01C C011 129.0(4) . . ?
O007 C01C C032 127.8(4) . . ?
C011 C01C C032 103.2(4) . . ?
C015 C01D C02J 112.2(4) . . ?
C04X C01D C015 109.3(4) . . ?
C04X C01D C02J 107.5(4) . . ?
C050 C01D C015 109.2(4) . . ?
C050 C01D C02J 108.9(4) . . ?
C050 C01D C04X 109.7(5) . . ?
C01F C01E C01Y 123.6(5) . . ?
C01F C01E C02M 119.9(4) . . ?
C02M C01E C01Y 116.4(4) . . ?
C01E C01F H01F 119.8 . . ?
C01E C01F C020 120.4(5) . . ?
C020 C01F H01F 119.8 . . ?
N00H C01G C029 125.0(4) . . ?
N00H C01G C02V 110.6(4) . . ?
C029 C01G C02V 124.3(4) . . ?
N00O C01H C03B 125.0(5) . . ?
N00O C01H C04L 110.9(4) . . ?
C03B C01H C04L 124.1(5) . . ?
C01U C01I H01I 126.8 . . ?
C01U C01I C03S 106.4(4) . . ?
C03S C01I H01I 126.8 . . ?
N00K C01J C00Z 127.3(4) . . ?
N00K C01J C011 113.0(4) . . ?
C00Z C01J C011 119.6(4) . . ?
C013 C01K C02F 119.7(4) . . ?
C013 C01K C04B 121.6(5) . . ?
C02F C01K C04B 118.7(4) . . ?
C02G C01L H01L 127.0 . . ?
C03A C01L H01L 127.0 . . ?
C03A C01L C02G 106.1(4) . . ?
N00C C01M C023 124.6(4) . . ?
N00C C01M C037 111.0(4) . . ?
C023 C01M C037 123.7(4) . . ?
O008 C01N C00X 127.9(5) . . ?
O008 C01N C01A 128.4(4) . . ?
C00X C01N C01A 103.7(4) . . ?
N00M C01O C00W 110.6(4) . . ?
N00M C01O C02D 124.9(4) . . ?
C02D C01O C00W 123.9(4) . . ?
C02I C01P H01P 126.3 . . ?
C04K C01P H01P 126.3 . . ?
C04K C01P C02I 107.4(5) . . ?
C014 C01Q H01Q 119.0 . . ?
C014 C01Q C030 122.0(4) . . ?
C030 C01Q H01Q 119.0 . . ?
C01V C01R C03G 118.6(4) . . ?
C02E C01R C01V 118.7(4) . . ?
C02E C01R C03G 122.7(4) . . ?
C02B C01S C04U 120.9(5) . . ?
C02T C01S C02B 118.4(5) . . ?
C02T C01S C04U 120.7(5) . . ?
N00A C01T C00W 124.7(4) . . ?
N00A C01T C01X 128.4(4) . . ?
C00W C01T C01X 106.7(4) . . ?
C01I C01U H01U 126.5 . . ?
C01I C01U C02Y 107.0(4) . . ?
C02Y C01U H01U 126.5 . . ?
C01R C01V H01V 119.8 . . ?
C01R C01V C021 120.4(5) . . ?
C021 C01V H01V 119.8 . . ?
N00J C01W C01Y 125.7(4) . . ?
N00J C01W C04M 109.9(4) . . ?
C01Y C01W C04M 124.4(4) . . ?
N00M C01X C01T 108.4(4) . . ?
C01Y C01X N00M 125.2(4) . . ?
C01Y C01X C01T 125.6(4) . . ?
C01W C01Y C01E 119.2(4) . . ?
C01X C01Y C01E 119.9(4) . . ?
C01X C01Y C01W 120.9(4) . . ?
C02P C01Z C022 120.5(5) . . ?
C02P C01Z C03E 119.7(4) . . ?
C03E C01Z C022 119.7(5) . . ?
C01F C020 C03H 120.1(4) . . ?
C033 C020 C01F 118.4(4) . . ?
C033 C020 C03H 121.4(4) . . ?
C01V C021 C046 121.3(4) . . ?
C035 C021 C01V 119.1(4) . . ?
C035 C021 C046 119.7(4) . . ?
C01A C022 C01Z 121.7(5) . . ?
C01A C022 C02I 120.4(4) . . ?
C02I C022 C01Z 117.4(4) . . ?
C018 C023 C01M 122.5(5) . . ?
C018 C023 H023 118.8 . . ?
C01M C023 H023 118.8 . . ?
N00J C024 C044 108.5(4) . . ?
C03N C024 N00J 125.1(5) . . ?
C03N C024 C044 125.4(5) . . ?
N00U C025 C02D 125.0(4) . . ?
N00U C025 C03O 109.7(4) . . ?
C02D C025 C03O 124.1(5) . . ?
C02Q C026 H026 119.3 . . ?
C04A C026 H026 119.3 . . ?
C04A C026 C02Q 121.3(5) . . ?
C02M C027 C033 117.1(5) . . ?
C02M C027 C049 123.4(4) . . ?
C033 C027 C049 119.5(4) . . ?
C048 C028 C04E 122.0(5) . . ?
C048 C028 C04G 120.9(5) . . ?
C04G C028 C04E 117.1(5) . . ?
C019 C029 C014 119.7(4) . . ?
C01G C029 C014 119.4(4) . . ?
C01G C029 C019 120.9(4) . . ?
N00B C02A C031 110.0(4) . . ?
C02W C02A N00B 125.2(4) . . ?
C02W C02A C031 124.7(4) . . ?
C01S C02B H02B 119.2 . . ?
C02Q C02B C01S 121.5(5) . . ?
C02Q C02B H02B 119.2 . . ?
C00Y C02C H02C 126.7 . . ?
C031 C02C C00Y 106.6(4) . . ?
C031 C02C H02C 126.7 . . ?
C01O C02D H02G 118.5 . . ?
C025 C02D C01O 123.0(4) . . ?
C025 C02D H02G 118.5 . . ?
C01R C02E H02H 118.9 . . ?
C01R C02E C03T 122.2(4) . . ?
C03T C02E H02H 118.9 . . ?
C01K C02F H02F 119.8 . . ?
C036 C02F C01K 120.3(4) . . ?
C036 C02F H02F 119.8 . . ?
N00P C02G C00Z 124.9(4) . . ?
N00P C02G C01L 111.3(4) . . ?
C00Z C02G C01L 122.8(4) . . ?
C02P C02H C03U 119.1(5) . . ?
C043 C02H C02P 117.5(5) . . ?
C043 C02H C03U 123.4(5) . . ?
N00L C02I C01P 110.7(5) . . ?
N00L C02I C022 125.4(4) . . ?
C022 C02I C01P 123.9(4) . . ?
C01D C02J H02A 109.5 . . ?
C01D C02J H02D 109.5 . . ?
C01D C02J H02E 109.5 . . ?
H02A C02J H02D 109.5 . . ?
H02A C02J H02E 109.5 . . ?
H02D C02J H02E 109.5 . . ?
C03P C02K C03M 119.2(5) . . ?
C03P C02K C04P 120.0(5) . . ?
C04P C02K C03M 120.7(5) . . ?
C017 C02L H02L 118.9 . . ?
C017 C02L C036 122.2(4) . . ?
C036 C02L H02L 118.9 . . ?
C01E C02M H02M 119.1 . . ?
C027 C02M C01E 121.9(4) . . ?
C027 C02M H02M 119.1 . . ?
N00E C02N C040 124.8(5) . . ?
N00E C02N C05G 109.4(5) . . ?
C040 C02N C05G 125.4(5) . . ?
N00H C02O C03D 110.7(4) . . ?
N00H C02O C040 125.2(4) . . ?
C040 C02O C03D 123.6(4) . . ?
C01Z C02P C02H 121.5(5) . . ?
C01Z C02P H02P 119.3 . . ?
C02H C02P H02P 119.3 . . ?
C026 C02Q C02W 119.9(4) . . ?
C02B C02Q C026 118.7(4) . . ?
C02B C02Q C02W 121.4(4) . . ?
C017 C02R C04V 110.0(4) . . ?
C051 C02R C017 112.5(4) . . ?
C051 C02R C04V 107.1(4) . . ?
C051 C02R C053 109.6(4) . . ?
C053 C02R C017 108.1(4) . . ?
C053 C02R C04V 109.5(4) . . ?
N00O C02S C02W 124.7(4) . . ?
N00O C02S C042 110.7(4) . . ?
C02W C02S C042 124.2(4) . . ?
C01S C02T H02T 119.0 . . ?
C01S C02T C04A 121.9(5) . . ?
C04A C02T H02T 119.0 . . ?
C014 C02U H02U 119.4 . . ?
C015 C02U C014 121.3(5) . . ?
C015 C02U H02U 119.4 . . ?
C01G C02V H02V 126.4 . . ?
C03D C02V C01G 107.1(4) . . ?
C03D C02V H02V 126.4 . . ?
C02A C02W C02Q 118.1(4) . . ?
C02A C02W C02S 121.5(4) . . ?
C02S C02W C02Q 120.5(4) . . ?
C034 C02X H02X 126.4 . . ?
C034 C02X C03I 107.3(4) . . ?
C03I C02X H02X 126.4 . . ?
N00Q C02Y C01U 110.7(4) . . ?
N00Q C02Y C046 124.1(4) . . ?
C046 C02Y C01U 124.6(4) . . ?
N00R C02Z C034 109.6(4) . . ?
C04E C02Z N00R 125.0(4) . . ?
C04E C02Z C034 124.5(5) . . ?
C01Q C030 C058 121.9(4) . . ?
C03W C030 C01Q 116.9(5) . . ?
C03W C030 C058 121.1(5) . . ?
C02A C031 H031 126.4 . . ?
C02C C031 C02A 107.3(4) . . ?
C02C C031 H031 126.4 . . ?
N00K C032 C01C 110.4(4) . . ?
C03M C032 N00K 126.4(4) . . ?
C03M C032 C01C 122.8(4) . . ?
C020 C033 C027 122.3(4) . . ?
C020 C033 H033 118.9 . . ?
C027 C033 H033 118.9 . . ?
C02X C034 C02Z 106.5(5) . . ?
C02X C034 H034 126.8 . . ?
C02Z C034 H034 126.8 . . ?
C021 C035 H035 119.1 . . ?
C021 C035 C03T 121.8(5) . . ?
C03T C035 H035 119.1 . . ?
C02F C036 C05K 119.6(4) . . ?
C02L C036 C02F 118.6(5) . . ?
C02L C036 C05K 121.8(4) . . ?
C01M C037 H037 127.0 . . ?
C039 C037 C01M 106.1(4) . . ?
C039 C037 H037 127.0 . . ?
C04A C038 C04S 109.2(4) . . ?
C04A C038 C05C 108.9(4) . . ?
C04W C038 C04A 112.7(4) . . ?
C04W C038 C04S 109.2(5) . . ?
C04W C038 C05C 106.5(4) . . ?
C05C C038 C04S 110.3(5) . . ?
C037 C039 H039 126.3 . . ?
C037 C039 C047 107.4(4) . . ?
C047 C039 H039 126.3 . . ?
C01L C03A H03A 126.0 . . ?
C01L C03A C03V 107.9(4) . . ?
C03V C03A H03A 126.0 . . ?
C01H C03B C04Z 118.4(5) . . ?
C03C C03B C01H 121.6(5) . . ?
C03C C03B C04Z 119.9(5) . . ?
N00L C03C C03B 124.7(4) . . ?
N00L C03C C04K 109.8(4) . . ?
C03B C03C C04K 125.0(5) . . ?
C02O C03D H03D 126.8 . . ?
C02V C03D C02O 106.4(4) . . ?
C02V C03D H03D 126.8 . . ?
C01Z C03E H03E 119.6 . . ?
C03Z C03E C01Z 120.7(5) . . ?
C03Z C03E H03E 119.6 . . ?
N00E C03F C04B 125.1(5) . . ?
N00E C03F C04T 110.3(4) . . ?
C04B C03F C04T 124.0(4) . . ?
C057 C03G C01R 111.4(4) . . ?
C05L C03G C01R 109.6(4) . . ?
C05L C03G C057 106.8(4) . . ?
C05L C03G C061 110.2(5) . . ?
C061 C03G C01R 110.0(4) . . ?
C061 C03G C057 108.9(4) . . ?
C04C C03H C020 111.0(4) . . ?
C04C C03H C05A 107.1(4) . . ?
C055 C03H C020 108.2(4) . . ?
C055 C03H C04C 110.1(5) . . ?
C055 C03H C05A 109.0(5) . . ?
C05A C03H C020 111.5(4) . . ?
N00R C03I C02X 110.7(4) . . ?
N00R C03I C03M 125.2(4) . . ?
C03M C03I C02X 123.9(4) . . ?
C041 C03J H03J 119.0 . . ?
C041 C03J C060 122.1(5) . . ?
C060 C03J H03J 119.0 . . ?
C04N C03K C04J 119.5(4) . . ?
C04Q C03K C04J 119.2(4) . . ?
C04Q C03K C04N 121.2(4) . . ?
C03O C03L H03L 126.5 . . ?
C03O C03L C04N 106.9(4) . . ?
C04N C03L H03L 126.5 . . ?
C032 C03M C02K 122.0(4) . . ?
C032 C03M C03I 121.3(4) . . ?
C03I C03M C02K 116.2(4) . . ?
C024 C03N C03R 120.6(5) . . ?
C024 C03N C041 121.3(5) . . ?
C03R C03N C041 117.7(4) . . ?
C025 C03O H03O 126.0 . . ?
C03L C03O C025 108.0(4) . . ?
C03L C03O H03O 126.0 . . ?
C02K C03P H03P 119.5 . . ?
C02K C03P C05X 121.0(6) . . ?
C05X C03P H03P 119.5 . . ?
C03Y C03Q H03Q 119.4 . . ?
C04J C03Q H03Q 119.4 . . ?
C04J C03Q C03Y 121.2(5) . . ?
N00V C03R C03N 125.4(4) . . ?
N00V C03R C05N 109.4(4) . . ?
C03N C03R C05N 125.0(5) . . ?
N00Q C03S C01I 111.5(4) . . ?
N00Q C03S C04E 125.3(4) . . ?
C04E C03S C01I 123.0(4) . . ?
C02E C03T C04O 122.0(4) . . ?
C035 C03T C02E 117.7(5) . . ?
C035 C03T C04O 120.3(4) . . ?
C02H C03U C05U 111.2(5) . . ?
C05H C03U C02H 108.6(4) . . ?
C05H C03U C05U 108.1(5) . . ?
C05W C03U C02H 109.7(4) . . ?
C05W C03U C05H 109.3(5) . . ?
C05W C03U C05U 109.9(5) . . ?
N00P C03V C03A 109.3(4) . . ?
C046 C03V N00P 125.2(4) . . ?
C046 C03V C03A 125.4(4) . . ?
C015 C03W H03W 118.7 . . ?
C030 C03W C015 122.5(4) . . ?
C030 C03W H03W 118.7 . . ?
C03Q C03Y C065 119.4(6) . . ?
C05R C03Y C03Q 117.3(5) . . ?
C05R C03Y C065 123.3(5) . . ?
C03E C03Z C043 117.4(5) . . ?
C03E C03Z C04D 122.3(5) . . ?
C043 C03Z C04D 120.3(4) . . ?
C02N C040 C05B 119.9(5) . . ?
C02O C040 C02N 121.0(5) . . ?
C02O C040 C05B 118.8(4) . . ?
C03J C041 C03N 119.7(5) . . ?
C05J C041 C03J 119.2(5) . . ?
C05J C041 C03N 121.0(5) . . ?
C02S C042 H042 126.5 . . ?
C04L C042 C02S 107.0(4) . . ?
C04L C042 H042 126.5 . . ?
C02H C043 C03Z 123.1(4) . . ?
C02H C043 H043 118.5 . . ?
C03Z C043 H043 118.5 . . ?
C024 C044 H044 126.3 . . ?
C04M C044 C024 107.4(5) . . ?
C04M C044 H044 126.3 . . ?
C05D C045 C05Z 111.5(6) . . ?
C05D C045 C06I 111.3(5) . . ?
C064 C045 C05D 108.2(5) . . ?
C064 C045 C05Z 109.7(6) . . ?
C064 C045 C06I 109.3(6) . . ?
C06I C045 C05Z 106.8(5) . . ?
C02Y C046 C021 120.0(4) . . ?
C03V C046 C021 118.2(4) . . ?
C03V C046 C02Y 121.8(4) . . ?
N00C C047 C039 110.4(4) . . ?
N00C C047 C04B 123.6(4) . . ?
C04B C047 C039 125.6(4) . . ?
C028 C048 H048 119.5 . . ?
C028 C048 C04F 121.1(5) . . ?
C04F C048 H048 119.5 . . ?
C027 C049 C05F 112.3(4) . . ?
C027 C049 C067 109.4(5) . . ?
C027 C049 C06O 109.5(5) . . ?
C05F C049 C067 107.7(5) . . ?
C05F C049 C06O 107.9(5) . . ?
C067 C049 C06O 109.9(5) . . ?
C026 C04A C02T 118.0(5) . . ?
C026 C04A C038 120.1(4) . . ?
C02T C04A C038 121.9(4) . . ?
C03F C04B C01K 118.4(4) . . ?
C047 C04B C01K 120.1(4) . . ?
C047 C04B C03F 121.2(5) . . ?
C03H C04C H04O 109.5 . . ?
C03H C04C H04P 109.5 . . ?
C03H C04C H04Q 109.5 . . ?
H04O C04C H04P 109.5 . . ?
H04O C04C H04Q 109.5 . . ?
H04P C04C H04Q 109.5 . . ?
C03Z C04D C06S 109.8(5) . . ?
C06C C04D C03Z 110.0(5) . . ?
C06C C04D C06Q 107.7(5) . . ?
C06C C04D C06S 110.6(5) . . ?
C06Q C04D C03Z 112.5(5) . . ?
C06Q C04D C06S 106.3(6) . . ?
C02Z C04E C028 120.0(4) . . ?
C02Z C04E C03S 121.8(4) . . ?
C03S C04E C028 117.8(4) . . ?
C048 C04F C04R 117.4(5) . . ?
C048 C04F C05P 122.5(5) . . ?
C04R C04F C05P 120.0(5) . . ?
C028 C04G H04R 120.1 . . ?
C028 C04G C05D 119.7(5) . . ?
C05D C04G H04R 120.1 . . ?
C052 C04H H04S 118.4 . . ?
C052 C04H C060 123.3(5) . . ?
C060 C04H H04S 118.4 . . ?
C03Q C04J C03K 119.7(5) . . ?
C03Q C04J C04Y 119.7(5) . . ?
C04Y C04J C03K 120.6(5) . . ?
C01P C04K C03C 107.2(5) . . ?
C01P C04K H04K 126.4 . . ?
C03C C04K H04K 126.4 . . ?
C01H C04L H04L 126.6 . . ?
C042 C04L C01H 106.8(5) . . ?
C042 C04L H04L 126.6 . . ?
C01W C04M H04U 126.4 . . ?
C044 C04M C01W 107.1(4) . . ?
C044 C04M H04U 126.4 . . ?
N00U C04N C03K 124.3(4) . . ?
N00U C04N C03L 109.9(4) . . ?
C03K C04N C03L 125.8(4) . . ?
C03T C04O C06V 110.7(5) . . ?
C05V C04O C03T 109.9(5) . . ?
C05V C04O C06F 110.5(5) . . ?
C05V C04O C06V 108.8(6) . . ?
C06F C04O C03T 109.5(4) . . ?
C06F C04O C06V 107.5(6) . . ?
C02K C04P H04V 119.2 . . ?
C02K C04P C05Y 121.6(6) . . ?
C05Y C04P H04V 119.2 . . ?
N00V C04Q C05S 110.0(4) . . ?
C03K C04Q N00V 125.0(4) . . ?
C03K C04Q C05S 124.3(4) . . ?
C04F C04R H04W 118.3 . . ?
C05D C04R C04F 123.4(5) . . ?
C05D C04R H04W 118.3 . . ?
C038 C04S H04A 109.5 . . ?
C038 C04S H04B 109.5 . . ?
C038 C04S H04C 109.5 . . ?
H04A C04S H04B 109.5 . . ?
H04A C04S H04C 109.5 . . ?
H04B C04S H04C 109.5 . . ?
C03F C04T H04T 126.6 . . ?
C05G C04T C03F 106.9(5) . . ?
C05G C04T H04T 126.6 . . ?
C01S C04U C8 108.7(8) . . ?
C01S C04U C9 107.0(6) . . ?
C01S C04U C19 109.4(7) . . ?
C08D C04U C01S 114.1(6) . . ?
C08D C04U C8 109.0(8) . . ?
C08D C04U C60 112.7(9) . . ?
C19 C04U C9 108.0(9) . . ?
C43 C04U C01S 114.5(7) . . ?
C43 C04U C9 111.0(9) . . ?
C43 C04U C19 106.8(9) . . ?
C60 C04U C01S 108.4(7) . . ?
C60 C04U C8 103.4(11) . . ?
C02R C04V H04D 109.5 . . ?
C02R C04V H04E 109.5 . . ?
C02R C04V H04F 109.5 . . ?
H04D C04V H04E 109.5 . . ?
H04D C04V H04F 109.5 . . ?
H04E C04V H04F 109.5 . . ?
C038 C04W H04G 109.5 . . ?
C038 C04W H04H 109.5 . . ?
C038 C04W H04I 109.5 . . ?
H04G C04W H04H 109.5 . . ?
H04G C04W H04I 109.5 . . ?
H04H C04W H04I 109.5 . . ?
C01D C04X H04J 109.5 . . ?
C01D C04X H04M 109.5 . . ?
C01D C04X H04N 109.5 . . ?
H04J C04X H04M 109.5 . . ?
H04J C04X H04N 109.5 . . ?
H04M C04X H04N 109.5 . . ?
C04J C04Y H04Y 119.9 . . ?
C056 C04Y C04J 120.2(6) . . ?
C056 C04Y H04Y 119.9 . . ?
C05Q C04Z C03B 121.1(5) . . ?
C05Q C04Z C062 120.1(6) . . ?
C062 C04Z C03B 118.8(6) . . ?
C01D C050 H05A 109.5 . . ?
C01D C050 H05B 109.5 . . ?
C01D C050 H05C 109.5 . . ?
H05A C050 H05B 109.5 . . ?
H05A C050 H05C 109.5 . . ?
H05B C050 H05C 109.5 . . ?
C02R C051 H05D 109.5 . . ?
C02R C051 H05E 109.5 . . ?
C02R C051 H05F 109.5 . . ?
H05D C051 H05E 109.5 . . ?
H05D C051 H05F 109.5 . . ?
H05E C051 H05F 109.5 . . ?
C04H C052 C05J 117.2(5) . . ?
C04H C052 C06J 124.2(5) . . ?
C05J C052 C06J 118.4(5) . . ?
C02R C053 H05G 109.5 . . ?
C02R C053 H05H 109.5 . . ?
C02R C053 H05I 109.5 . . ?
H05G C053 H05H 109.5 . . ?
H05G C053 H05I 109.5 . . ?
H05H C053 H05I 109.5 . . ?
C03H C055 H05X 109.5 . . ?
C03H C055 H05Y 109.5 . . ?
C03H C055 H 109.5 . . ?
H05X C055 H05Y 109.5 . . ?
H05X C055 H 109.5 . . ?
H05Y C055 H 109.5 . . ?
C04Y C056 C06M 121.1(6) . . ?
C05R C056 C04Y 118.4(6) . . ?
C05R C056 C06M 120.5(6) . . ?
C03G C057 H05Z 109.5 . . ?
C03G C057 HA 109.5 . . ?
C03G C057 HB 109.5 . . ?
H05Z C057 HA 109.5 . . ?
H05Z C057 HB 109.5 . . ?
HA C057 HB 109.5 . . ?
C030 C058 C06L 109.5(5) . . ?
C030 C058 C074 111.3(5) . . ?
C030 C058 C075 109.1(6) . . ?
C06L C058 C074 106.7(6) . . ?
C06L C058 C075 109.2(6) . . ?
C075 C058 C074 110.9(6) . . ?
C03H C05A H05 109.5 . . ?
C03H C05A HC 109.5 . . ?
C03H C05A HD 109.5 . . ?
H05 C05A HC 109.5 . . ?
H05 C05A HD 109.5 . . ?
HC C05A HD 109.5 . . ?
C06B C05B C040 121.5(6) . . ?
C06B C05B C06E 121.5(6) . . ?
C06E C05B C040 117.0(6) . . ?
C038 C05C H05J 109.5 . . ?
C038 C05C H05K 109.5 . . ?
C038 C05C H05L 109.5 . . ?
H05J C05C H05K 109.5 . . ?
H05J C05C H05L 109.5 . . ?
H05K C05C H05L 109.5 . . ?
C04G C05D C045 117.5(6) . . ?
C04R C05D C045 125.1(5) . . ?
C04R C05D C04G 117.5(5) . . ?
C049 C05F H1AA 109.5 . . ?
C049 C05F HE 109.5 . . ?
C049 C05F HF 109.5 . . ?
H1AA C05F HE 109.5 . . ?
H1AA C05F HF 109.5 . . ?
HE C05F HF 109.5 . . ?
C02N C05G H05M 126.0 . . ?
C04T C05G C02N 108.0(5) . . ?
C04T C05G H05M 126.0 . . ?
C03U C05H H05N 109.5 . . ?
C03U C05H H05O 109.5 . . ?
C03U C05H H05P 109.5 . . ?
H05N C05H H05O 109.5 . . ?
H05N C05H H05P 109.5 . . ?
H05O C05H H05P 109.5 . . ?
C041 C05J C052 121.0(5) . . ?
C041 C05J H2AA 119.5 . . ?
C052 C05J H2AA 119.5 . . ?
C07E C05K C036 112.0(5) . . ?
C07E C05K C07J 106.9(7) . . ?
C07J C05K C036 109.4(5) . . ?
C08H C05K C036 112.5(6) . . ?
C08H C05K C07E 112.2(8) . . ?
C08H C05K C07J 103.3(8) . . ?
C03G C05L H3AA 109.5 . . ?
C03G C05L HG 109.5 . . ?
C03G C05L HH 109.5 . . ?
H3AA C05L HG 109.5 . . ?
H3AA C05L HH 109.5 . . ?
HG C05L HH 109.5 . . ?
H6AA C05M HI 109.5 . . ?
H6AA C05M HJ 109.5 . . ?
HI C05M HJ 109.5 . . ?
C05P C05M H6AA 109.5 . . ?
C05P C05M HI 109.5 . . ?
C05P C05M HJ 109.5 . . ?
C03R C05N H8AA 126.3 . . ?
C05S C05N C03R 107.4(5) . . ?
C05S C05N H8AA 126.3 . . ?
C04F C05P C05M 110.2(5) . . ?
C04F C05P C06A 112.8(5) . . ?
C04F C05P C06G 109.1(5) . . ?
C06A C05P C05M 107.9(5) . . ?
C06G C05P C05M 108.6(5) . . ?
C06G C05P C06A 108.1(5) . . ?
C04Z C05Q H05Q 119.0 . . ?
C04Z C05Q C05T 122.1(7) . . ?
C05T C05Q H05Q 119.0 . . ?
C03Y C05R C056 123.1(5) . . ?
C03Y C05R H9AA 118.5 . . ?
C056 C05R H9AA 118.5 . . ?
C04Q C05S H0BA 126.2 . . ?
C05N C05S C04Q 107.7(4) . . ?
C05N C05S H0BA 126.2 . . ?
C05Q C05T C066 121.2(7) . . ?
C05Q C05T C06T 115.7(7) . . ?
C06T C05T C066 123.1(6) . . ?
C03U C05U H05R 109.5 . . ?
C03U C05U H05S 109.5 . . ?
C03U C05U H05T 109.5 . . ?
H05R C05U H05S 109.5 . . ?
H05R C05U H05T 109.5 . . ?
H05S C05U H05T 109.5 . . ?
C04O C05V H1BA 109.5 . . ?
C04O C05V HK 109.5 . . ?
C04O C05V HL 109.5 . . ?
H1BA C05V HK 109.5 . . ?
H1BA C05V HL 109.5 . . ?
HK C05V HL 109.5 . . ?
C03U C05W H05U 109.5 . . ?
C03U C05W H05V 109.5 . . ?
C03U C05W H05W 109.5 . . ?
H05U C05W H05V 109.5 . . ?
H05U C05W H05W 109.5 . . ?
H05V C05W H05W 109.5 . . ?
C03P C05X C068 116.4(6) . . ?
C03P C05X C07G 120.6(7) . . ?
C068 C05X C07G 123.0(6) . . ?
C04P C05Y C06N 122.5(7) . . ?
C068 C05Y C04P 117.0(6) . . ?
C068 C05Y C06N 120.5(6) . . ?
C045 C05Z H2BA 109.5 . . ?
C045 C05Z HM 109.5 . . ?
C045 C05Z HN 109.5 . . ?
H2BA C05Z HM 109.5 . . ?
H2BA C05Z HN 109.5 . . ?
HM C05Z HN 109.5 . . ?
C03J C060 C076 120.8(5) . . ?
C04H C060 C03J 116.8(5) . . ?
C04H C060 C076 122.4(5) . . ?
C03G C061 H06O 109.5 . . ?
C03G C061 H06P 109.5 . . ?
C03G C061 H06Q 109.5 . . ?
H06O C061 H06P 109.5 . . ?
H06O C061 H06Q 109.5 . . ?
H06P C061 H06Q 109.5 . . ?
C04Z C062 H062 119.9 . . ?
C06K C062 C04Z 120.1(7) . . ?
C06K C062 H062 119.9 . . ?
C045 C064 H06R 109.5 . . ?
C045 C064 H06S 109.5 . . ?
C045 C064 H06U 109.5 . . ?
H06R C064 H06S 109.5 . . ?
H06R C064 H06U 109.5 . . ?
H06S C064 H06U 109.5 . . ?
C03Y C065 C06U 109.4(5) . . ?
C03Y C065 C07K 112.1(7) . . ?
C03Y C065 C07P 109.2(6) . . ?
C06U C065 C07K 109.6(6) . . ?
C07P C065 C06U 107.9(7) . . ?
C07P C065 C07K 108.5(6) . . ?
C05T C066 C080 113.3(9) . . ?
C05T C066 C08O 106.3(7) . . ?
C05T C066 C4AA 110.1(8) . . ?
C080 C066 C4AA 100.4(10) . . ?
C08B C066 C05T 108.5(6) . . ?
C08B C066 C08O 105.8(8) . . ?
C37 C066 C05T 116.1(10) . . ?
C37 C066 C080 111.0(11) . . ?
C37 C066 C4AA 104.4(11) . . ?
C0AA C066 C05T 106.5(8) . . ?
C0AA C066 C08B 119.1(9) . . ?
C0AA C066 C08O 110.0(7) . . ?
C049 C067 H06V 109.5 . . ?
C049 C067 H06W 109.5 . . ?
C049 C067 H06X 109.5 . . ?
H06V C067 H06W 109.5 . . ?
H06V C067 H06X 109.5 . . ?
H06W C067 H06X 109.5 . . ?
C05X C068 H068 118.0 . . ?
C05Y C068 C05X 123.9(6) . . ?
C05Y C068 H068 118.0 . . ?
H06Y C069 HO 109.5 . . ?
H06Y C069 HP 109.5 . . ?
HO C069 HP 109.5 . . ?
C06J C069 H06Y 109.5 . . ?
C06J C069 HO 109.5 . . ?
C06J C069 HP 109.5 . . ?
C05P C06A H06Z 109.5 . . ?
C05P C06A HQ 109.5 . . ?
C05P C06A HR 109.5 . . ?
H06Z C06A HQ 109.5 . . ?
H06Z C06A HR 109.5 . . ?
HQ C06A HR 109.5 . . ?
C05B C06B H06B 120.8 . . ?
C05B C06B C06Z 118.5(7) . . ?
C06Z C06B H06B 120.8 . . ?
C04D C06C H06A 109.5 . . ?
C04D C06C H06C 109.5 . . ?
C04D C06C H06D 109.5 . . ?
H06A C06C H06C 109.5 . . ?
H06A C06C H06D 109.5 . . ?
H06C C06C H06D 109.5 . . ?
C05B C06E H06E 120.1 . . ?
C06P C06E C05B 119.8(8) . . ?
C06P C06E H06E 120.1 . . ?
C04O C06F H06 109.5 . . ?
C04O C06F HS 109.5 . . ?
C04O C06F HT 109.5 . . ?
H06 C06F HS 109.5 . . ?
H06 C06F HT 109.5 . . ?
HS C06F HT 109.5 . . ?
C05P C06G H3BA 109.5 . . ?
C05P C06G HU 109.5 . . ?
C05P C06G HV 109.5 . . ?
H3BA C06G HU 109.5 . . ?
H3BA C06G HV 109.5 . . ?
HU C06G HV 109.5 . . ?
C045 C06I H4BA 109.5 . . ?
C045 C06I HW 109.5 . . ?
C045 C06I HX 109.5 . . ?
H4BA C06I HW 109.5 . . ?
H4BA C06I HX 109.5 . . ?
HW C06I HX 109.5 . . ?
C069 C06J C052 111.3(6) . . ?
C069 C06J C07V 105.3(6) . . ?
C072 C06J C052 108.9(6) . . ?
C072 C06J C069 110.0(6) . . ?
C072 C06J C07V 112.0(7) . . ?
C07V C06J C052 109.3(5) . . ?
C062 C06K C079 119.3(8) . . ?
C06T C06K C062 118.2(7) . . ?
C06T C06K C079 122.5(7) . . ?
C058 C06L H06F 109.5 . . ?
C058 C06L H06G 109.5 . . ?
C058 C06L H06H 109.5 . . ?
H06F C06L H06G 109.5 . . ?
H06F C06L H06H 109.5 . . ?
H06G C06L H06H 109.5 . . ?
C056 C06M C085 103.2(8) . . ?
C07Q C06M C056 115.0(6) . . ?
C07Q C06M C085 103.0(8) . . ?
C08M C06M C056 111.3(7) . . ?
C08M C06M C07Q 121.7(9) . . ?
C08M C06M C085 98.8(9) . . ?
C05Y C06N C07A 111.4(6) . . ?
C06X C06N C05Y 109.7(6) . . ?
C06X C06N C07A 103.4(8) . . ?
C07D C06N C05Y 111.7(7) . . ?
C07D C06N C06X 113.8(7) . . ?
C07D C06N C07A 106.5(8) . . ?
C049 C06O H5BA 109.5 . . ?
C049 C06O HY 109.5 . . ?
C049 C06O HZ 109.5 . . ?
H5BA C06O HY 109.5 . . ?
H5BA C06O HZ 109.5 . . ?
HY C06O HZ 109.5 . . ?
C06E C06P C6AA 117.5(9) . . ?
C07C C06P C06E 117.3(9) . . ?
C07C C06P C6AA 125.2(8) . . ?
C04D C06Q H06I 109.5 . . ?
C04D C06Q H06J 109.5 . . ?
C04D C06Q H06K 109.5 . . ?
H06I C06Q H06J 109.5 . . ?
H06I C06Q H06K 109.5 . . ?
H06J C06Q H06K 109.5 . . ?
C04D C06S H06L 109.5 . . ?
C04D C06S H06M 109.5 . . ?
C04D C06S H06N 109.5 . . ?
H06L C06S H06M 109.5 . . ?
H06L C06S H06N 109.5 . . ?
H06M C06S H06N 109.5 . . ?
C05T C06T H06T 118.1 . . ?
C06K C06T C05T 123.8(6) . . ?
C06K C06T H06T 118.1 . . ?
C065 C06U H6BA 109.5 . . ?
C065 C06U H5CA 109.5 . . ?
C065 C06U H6CA 109.5 . . ?
H6BA C06U H5CA 109.5 . . ?
H6BA C06U H6CA 109.5 . . ?
H5CA C06U H6CA 109.5 . . ?
C04O C06V H7BA 109.5 . . ?
C04O C06V H7CA 109.5 . . ?
C04O C06V H8CA 109.5 . . ?
H7BA C06V H7CA 109.5 . . ?
H7BA C06V H8CA 109.5 . . ?
H7CA C06V H8CA 109.5 . . ?
C06N C06X H8BA 109.5 . . ?
C06N C06X H9CA 109.5 . . ?
C06N C06X H0DA 109.5 . . ?
H8BA C06X H9CA 109.5 . . ?
H8BA C06X H0DA 109.5 . . ?
H9CA C06X H0DA 109.5 . . ?
C06B C06Z C087 112.8(8) . . ?
C07C C06Z C06B 116.9(7) . . ?
C07C C06Z C087 130.3(8) . . ?
C06J C072 H07Q 109.5 . . ?
C06J C072 H07R 109.5 . . ?
C06J C072 H07S 109.5 . . ?
H07Q C072 H07R 109.5 . . ?
H07Q C072 H07S 109.5 . . ?
H07R C072 H07S 109.5 . . ?
C058 C074 H07A 109.5 . . ?
C058 C074 H07B 109.5 . . ?
C058 C074 H07C 109.5 . . ?
H07A C074 H07B 109.5 . . ?
H07A C074 H07C 109.5 . . ?
H07B C074 H07C 109.5 . . ?
C058 C075 H07D 109.5 . . ?
C058 C075 H07E 109.5 . . ?
C058 C075 H07F 109.5 . . ?
H07D C075 H07E 109.5 . . ?
H07D C075 H07F 109.5 . . ?
H07E C075 H07F 109.5 . . ?
C060 C076 C17 114.6(7) . . ?
C060 C076 C28 112.6(7) . . ?
C060 C076 C33 102.2(6) . . ?
C060 C076 C49 105.4(7) . . ?
C17 C076 C33 102.8(8) . . ?
C28 C076 C49 101.6(8) . . ?
C8AA C076 C060 113.5(7) . . ?
C8AA C076 C28 115.3(9) . . ?
C8AA C076 C49 107.0(8) . . ?
C42 C076 C060 114.0(8) . . ?
C42 C076 C17 115.2(9) . . ?
C42 C076 C33 106.1(9) . . ?
C06K C079 C7 108.3(9) . . ?
C06K C079 C89 110.0(10) . . ?
C08E C079 C06K 109.3(6) . . ?
C08E C079 C7 106.7(8) . . ?
C22 C079 C06K 108.9(7) . . ?
C22 C079 C08E 114.3(10) . . ?
C22 C079 C7 109.2(8) . . ?
C51 C079 C06K 112.3(11) . . ?
C51 C079 C89 103.9(12) . . ?
C5AA C079 C06K 112.8(11) . . ?
C5AA C079 C51 112.4(12) . . ?
C5AA C079 C89 104.8(11) . . ?
C06N C07A H07T 109.5 . . ?
C06N C07A H07U 109.5 . . ?
C06N C07A H07V 109.5 . . ?
H07T C07A H07U 109.5 . . ?
H07T C07A H07V 109.5 . . ?
H07U C07A H07V 109.5 . . ?
C06P C07C H07G 117.1 . . ?
C06Z C07C C06P 125.8(8) . . ?
C06Z C07C H07G 117.1 . . ?
C06N C07D H07W 109.5 . . ?
C06N C07D H07X 109.5 . . ?
C06N C07D H07Y 109.5 . . ?
H07W C07D H07X 109.5 . . ?
H07W C07D H07Y 109.5 . . ?
H07X C07D H07Y 109.5 . . ?
C05K C07E H07H 109.5 . . ?
C05K C07E H07I 109.5 . . ?
C05K C07E H07J 109.5 . . ?
H07H C07E H07I 109.5 . . ?
H07H C07E H07J 109.5 . . ?
H07I C07E H07J 109.5 . . ?
C05X C07G C07U 107.3(7) . . ?
C05X C07G C07Y 111.9(8) . . ?
C07L C07G C05X 109.6(7) . . ?
C07L C07G C07U 110.5(10) . . ?
C07L C07G C07Y 108.1(8) . . ?
C07U C07G C07Y 109.3(8) . . ?
C05K C07J H07K 109.5 . . ?
C05K C07J H07L 109.5 . . ?
C05K C07J H07M 109.5 . . ?
H07K C07J H07L 109.5 . . ?
H07K C07J H07M 109.5 . . ?
H07L C07J H07M 109.5 . . ?
C065 C07K H07Z 109.5 . . ?
C065 C07K H1DA 109.5 . . ?
C065 C07K H2DA 109.5 . . ?
H07Z C07K H1DA 109.5 . . ?
H07Z C07K H2DA 109.5 . . ?
H1DA C07K H2DA 109.5 . . ?
C07G C07L H07 109.5 . . ?
C07G C07L H3DA 109.5 . . ?
C07G C07L H4DA 109.5 . . ?
H07 C07L H3DA 109.5 . . ?
H07 C07L H4DA 109.5 . . ?
H3DA C07L H4DA 109.5 . . ?
H07N C07M H07O 109.5 . . ?
H07N C07M H07P 109.5 . . ?
H07O C07M H07P 109.5 . . ?
C087 C07M H07N 109.5 . . ?
C087 C07M H07O 109.5 . . ?
C087 C07M H07P 109.5 . . ?
C065 C07P H9BA 109.5 . . ?
C065 C07P H5DA 109.5 . . ?
C065 C07P H6DA 109.5 . . ?
H9BA C07P H5DA 109.5 . . ?
H9BA C07P H6DA 109.5 . . ?
H5DA C07P H6DA 109.5 . . ?
C06M C07Q H0CA 109.5 . . ?
C06M C07Q H7DA 109.5 . . ?
C06M C07Q H8DA 109.5 . . ?
H0CA C07Q H7DA 109.5 . . ?
H0CA C07Q H8DA 109.5 . . ?
H7DA C07Q H8DA 109.5 . . ?
C07G C07U H1CA 109.5 . . ?
C07G C07U H9DA 109.5 . . ?
C07G C07U H0EA 109.5 . . ?
H1CA C07U H9DA 109.5 . . ?
H1CA C07U H0EA 109.5 . . ?
H9DA C07U H0EA 109.5 . . ?
C06J C07V H2CA 109.5 . . ?
C06J C07V H1EA 109.5 . . ?
C06J C07V H2EA 109.5 . . ?
H2CA C07V H1EA 109.5 . . ?
H2CA C07V H2EA 109.5 . . ?
H1EA C07V H2EA 109.5 . . ?
C07G C07Y H3CA 109.5 . . ?
C07G C07Y H3EA 109.5 . . ?
C07G C07Y H4EA 109.5 . . ?
H3CA C07Y H3EA 109.5 . . ?
H3CA C07Y H4EA 109.5 . . ?
H3EA C07Y H4EA 109.5 . . ?
C066 C080 H08A 109.5 . . ?
C066 C080 H08B 109.5 . . ?
C066 C080 H08C 109.5 . . ?
H08A C080 H08B 109.5 . . ?
H08A C080 H08C 109.5 . . ?
H08B C080 H08C 109.5 . . ?
C06M C085 H08 109.5 . . ?
C06M C085 H5EA 109.5 . . ?
C06M C085 H6EA 109.5 . . ?
H08 C085 H5EA 109.5 . . ?
H08 C085 H6EA 109.5 . . ?
H5EA C085 H6EA 109.5 . . ?
C06Z C087 C08I 106.0(9) . . ?
C06Z C087 C08J 112.6(8) . . ?
C07M C087 C06Z 112.1(8) . . ?
C07M C087 C08I 109.1(9) . . ?
C07M C087 C08J 109.7(11) . . ?
C08J C087 C08I 107.0(9) . . ?
C066 C08B H08D 109.5 . . ?
C066 C08B H08E 109.5 . . ?
C066 C08B H08F 109.5 . . ?
H08D C08B H08E 109.5 . . ?
H08D C08B H08F 109.5 . . ?
H08E C08B H08F 109.5 . . ?
H08G C08C H08H 109.5 . . ?
H08G C08C H08I 109.5 . . ?
H08H C08C H08I 109.5 . . ?
C6AA C08C H08G 109.5 . . ?
C6AA C08C H08H 109.5 . . ?
C6AA C08C H08I 109.5 . . ?
C04U C08D H08J 109.5 . . ?
C04U C08D H08K 109.5 . . ?
C04U C08D H08L 109.5 . . ?
H08J C08D H08K 109.5 . . ?
H08J C08D H08L 109.5 . . ?
H08K C08D H08L 109.5 . . ?
C079 C08E H08M 109.5 . . ?
C079 C08E H08N 109.5 . . ?
C079 C08E H08O 109.5 . . ?
H08M C08E H08N 109.5 . . ?
H08M C08E H08O 109.5 . . ?
H08N C08E H08O 109.5 . . ?
C05K C08H H08P 109.5 . . ?
C05K C08H H08Q 109.5 . . ?
C05K C08H H08R 109.5 . . ?
H08P C08H H08Q 109.5 . . ?
H08P C08H H08R 109.5 . . ?
H08Q C08H H08R 109.5 . . ?
C087 C08I H08S 109.5 . . ?
C087 C08I H08T 109.5 . . ?
C087 C08I H08U 109.5 . . ?
H08S C08I H08T 109.5 . . ?
H08S C08I H08U 109.5 . . ?
H08T C08I H08U 109.5 . . ?
C087 C08J H08V 109.5 . . ?
C087 C08J H08W 109.5 . . ?
C087 C08J H08X 109.5 . . ?
H08V C08J H08W 109.5 . . ?
H08V C08J H08X 109.5 . . ?
H08W C08J H08X 109.5 . . ?
H08Y C08L H7EA 109.5 . . ?
H08Y C08L H8EA 109.5 . . ?
H7EA C08L H8EA 109.5 . . ?
C6AA C08L H08Y 109.5 . . ?
C6AA C08L H7EA 109.5 . . ?
C6AA C08L H8EA 109.5 . . ?
C06M C08M H4CA 109.5 . . ?
C06M C08M H9EA 109.5 . . ?
C06M C08M H0FA 109.5 . . ?
H4CA C08M H9EA 109.5 . . ?
H4CA C08M H0FA 109.5 . . ?
H9EA C08M H0FA 109.5 . . ?
C066 C08O H08Z 109.5 . . ?
C066 C08O H1FA 109.5 . . ?
C066 C08O H2FA 109.5 . . ?
H08Z C08O H1FA 109.5 . . ?
H08Z C08O H2FA 109.5 . . ?
H1FA C08O H2FA 109.5 . . ?
C079 C7 H7A 109.5 . . ?
C079 C7 H7B 109.5 . . ?
C079 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C04U C8 H8A 109.5 . . ?
C04U C8 H8B 109.5 . . ?
C04U C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C04U C9 H9A 109.5 . . ?
C04U C9 H9B 109.5 . . ?
C04U C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C076 C17 H17A 109.5 . . ?
C076 C17 H17B 109.5 . . ?
C076 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C04U C19 H19A 109.5 . . ?
C04U C19 H19B 109.5 . . ?
C04U C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C079 C22 H22A 109.5 . . ?
C079 C22 H22B 109.5 . . ?
C079 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C076 C28 H28A 109.5 . . ?
C076 C28 H28B 109.5 . . ?
C076 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C076 C33 H33A 109.5 . . ?
C076 C33 H33B 109.5 . . ?
C076 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C04U C43 H43A 109.5 . . ?
C04U C43 H43B 109.5 . . ?
C04U C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C076 C49 H49A 109.5 . . ?
C076 C49 H49B 109.5 . . ?
C076 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C079 C51 H51A 109.5 . . ?
C079 C51 H51B 109.5 . . ?
C079 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C04U C60 H60A 109.5 . . ?
C04U C60 H60B 109.5 . . ?
C04U C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C066 C4AA H4AA 109.5 . . ?
C066 C4AA H4AB 109.5 . . ?
C066 C4AA H4AC 109.5 . . ?
H4AA C4AA H4AB 109.5 . . ?
H4AA C4AA H4AC 109.5 . . ?
H4AB C4AA H4AC 109.5 . . ?
C066 C37 H37A 109.5 . . ?
C066 C37 H37B 109.5 . . ?
C066 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C066 C0AA H0AA 109.5 . . ?
C066 C0AA H0AB 109.5 . . ?
C066 C0AA H0AC 109.5 . . ?
H0AA C0AA H0AB 109.5 . . ?
H0AA C0AA H0AC 109.5 . . ?
H0AB C0AA H0AC 109.5 . . ?
C079 C89 H89A 109.5 . . ?
C079 C89 H89B 109.5 . . ?
C079 C89 H89C 109.5 . . ?
H89A C89 H89B 109.5 . . ?
H89A C89 H89C 109.5 . . ?
H89B C89 H89C 109.5 . . ?
C079 C5AA H5AA 109.5 . . ?
C079 C5AA H5AB 109.5 . . ?
C079 C5AA H5AC 109.5 . . ?
H5AA C5AA H5AB 109.5 . . ?
H5AA C5AA H5AC 109.5 . . ?
H5AB C5AA H5AC 109.5 . . ?
C06P C6AA C08L 113.7(10) . . ?
C08C C6AA C06P 109.6(10) . . ?
C08C C6AA C08L 104.9(11) . . ?
C7AA C6AA C06P 107.5(10) . . ?
C7AA C6AA C08C 115.6(11) . . ?
C7AA C6AA C08L 105.7(11) . . ?
C6AA C7AA H7AA 109.5 . . ?
C6AA C7AA H7AB 109.5 . . ?
C6AA C7AA H7AC 109.5 . . ?
H7AA C7AA H7AB 109.5 . . ?
H7AA C7AA H7AC 109.5 . . ?
H7AB C7AA H7AC 109.5 . . ?
C076 C8AA H8AB 109.5 . . ?
C076 C8AA H8AC 109.5 . . ?
C076 C8AA H8AD 109.5 . . ?
H8AB C8AA H8AC 109.5 . . ?
H8AB C8AA H8AD 109.5 . . ?
H8AC C8AA H8AD 109.5 . . ?
C076 C42 H42A 109.5 . . ?
C076 C42 H42B 109.5 . . ?
C076 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?

_platon_squeeze_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 0.500 -0.002 0.000 5058 860 ' '
2 0.779 0.123 0.971 22 -1 ' '
3 0.500 0.500 0.500 12 -2 ' '
4 0.221 0.877 0.029 22 -1 ' '

_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.951
_oxdiff_exptl_absorpt_empirical_full_min 0.725
