# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2021

####################################################################### 
# 
# 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_132_sq
_database_code_depnum_ccdc_archive 'CCDC 2061483'
loop_
_audit_author_name
_audit_author_address
'yan Fan'
;Hunan Normal University
China
;
_audit_update_record             
;
2021-02-06 deposited with the CCDC.	2021-09-01 downloaded from the CCDC.
;
_audit_creation_date             2021-02-01
_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         'C96 H100 N8 Ni'
_chemical_formula_sum            'C96 H100 N8 Ni'
_chemical_formula_weight         1424.54
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C98 H90 N8 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           15
_space_group_name_H-M_alt        'I 1 2/a 1'
_space_group_name_Hall           '-I 2ya'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'

_cell_length_a                   17.6246(4)
_cell_length_b                   17.1567(3)
_cell_length_c                   30.5564(9)
_cell_angle_alpha                90
_cell_angle_beta                 97.990(2)
_cell_angle_gamma                90
_cell_volume                     9149.9(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    10936
_cell_measurement_temperature    100.00(11)
_cell_measurement_theta_max      72.5630
_cell_measurement_theta_min      4.8520
_shelx_estimated_absorpt_T_max   0.994
_shelx_estimated_absorpt_T_min   0.829
_exptl_absorpt_coefficient_mu    0.649
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.66504
_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    1.034
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             3040
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0523
_diffrn_reflns_av_unetI/netI     0.0437
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            28976
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        66.599
_diffrn_reflns_theta_max         66.598
_diffrn_reflns_theta_min         4.420
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(11)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0697
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -56.00 -30.00   1.00    5.00    --  -34.73  19.00 -60.00   26
  2  ω     12.00  37.00   1.00    5.00    --  -34.73  19.00  60.00   25
  3  ω    -50.00   0.00   1.00    5.00    --  -34.73  19.00  60.00   50
  4  ω      5.00  31.00   1.00    5.00    --  -34.73  19.00 -60.00   26
  5  ω     50.00  78.00   1.00    5.00    --   34.73-125.00   0.00   28
  6  ω    -34.00  54.00   1.00    5.00    --   34.73 -38.00-180.00   88
  7  ω    -18.00  38.00   1.00    5.00    --   34.73 -57.00 -90.00   56
  8  ω    -30.00  50.00   1.00    5.00    --   34.73 -57.00 -30.00   80
  9  ω    -15.00  15.00   1.00    5.00    --   34.73 -57.00 150.00   30
 10  ω     59.00  88.00   1.00    5.00    --   34.73-125.00  60.00   29
 11  ω     20.00  99.00   1.00    5.00    --   34.73  77.00 120.00   79
 12  ω     34.00  84.00   1.00    5.00    --   34.73-125.00-120.00   50
 13  ω     16.00  68.00   1.00    5.00    --   34.73  38.00 120.00   52
 14  ω     65.00 107.00   1.00   30.00    --  107.46 -94.00 150.00   42
 15  ω     90.00 157.00   1.00   30.00    --  107.46  45.00  30.00   67
 16  ω    112.00 166.00   1.00   30.00    --  107.46  30.00 150.00   54
 17  ω     55.00 108.00   1.00   30.00    --  107.46 -94.00-120.00   53
 18  ω     41.00 126.00   1.00   30.00    --  107.46 -61.00 -30.00   85
 19  ω     98.00 140.00   1.00   30.00    --  107.46  61.00-180.00   42
 20  ω     71.00 111.00   1.00   30.00    --  107.46-111.00   0.00   40
 21  ω     40.00  85.00   1.00   30.00    --  107.46 -45.00-180.00   45
 22  ω     39.00 125.00   1.00   30.00    --  107.46 -45.00  90.00   86
 23  ω     53.00 113.00   1.00   30.00    --  107.46 -61.00-120.00   60
 24  ω     96.00 176.00   1.00   30.00    --  107.46  30.00 -90.00   80
 25  ω     75.00 109.00   1.00   30.00    --  107.46 -94.00  60.00   34
 26  ω    123.00 169.00   1.00   30.00    --  107.46 111.00-120.00   46
 27  ω     63.00 112.00   1.00   30.00    --  107.46 -30.00 -30.00   49
 28  ω     90.00 115.00   1.00   30.00    --  107.46-111.00-180.00   25
 29  ω     45.00 129.00   1.00   30.00    --  107.46 -30.00-150.00   84
;
_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      0.0581796000
_diffrn_orient_matrix_UB_12      0.0391691000
_diffrn_orient_matrix_UB_13      -0.0262132000
_diffrn_orient_matrix_UB_21      0.0560954000
_diffrn_orient_matrix_UB_22      0.0101572000
_diffrn_orient_matrix_UB_23      0.0430471000
_diffrn_orient_matrix_UB_31      0.0355054000
_diffrn_orient_matrix_UB_32      -0.0801206000
_diffrn_orient_matrix_UB_33      -0.0073468000
_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                6712
_reflns_number_total             8079
_reflns_odcompleteness_completeness 99.86
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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         0.818
_refine_diff_density_min         -0.495
_refine_diff_density_rms         0.080
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     620
_refine_ls_number_reflns         8079
_refine_ls_number_restraints     376
_refine_ls_R_factor_all          0.0926
_refine_ls_R_factor_gt           0.0823
_refine_ls_restrained_S_all      1.026
_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)+(0.1514P)²+21.2523P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2363
_refine_ls_wR_factor_ref         0.2500
_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. 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
3. Uiso/Uaniso restraints and constraints
Uanis(C35) \\sim Ueq, Uanis(C40) \\sim Ueq, Uanis(C36) \\sim Ueq, Uanis(C1)
\\sim Ueq, Uanis(C39) \\sim Ueq, Uanis(C38) \\sim Ueq, Uanis(C37) \\sim Ueq,
Uanis(C45) \\sim Ueq, Uanis(C41) \\sim Ueq, Uanis(C42) \\sim Ueq, Uanis(C43)
\\sim Ueq, Uanis(C44) \\sim Ueq, Uanis(C47) \\sim Ueq, Uanis(C46) \\sim Ueq,
Uanis(C48) \\sim Ueq, Uanis(C42A) \\sim Ueq, Uanis(C41A) \\sim Ueq, Uanis(C43A)
\\sim Ueq, Uanis(C44A) \\sim Ueq, Uanis(C37A) \\sim Ueq, Uanis(C36A) \\sim Ueq,
Uanis(C35A) \\sim Ueq, Uanis(C40A) \\sim Ueq, Uanis(C39A) \\sim Ueq,
Uanis(C38A) \\sim Ueq, Uanis(C45A) \\sim Ueq, Uanis(C47A) \\sim Ueq,
Uanis(C46A) \\sim Ueq, Uanis(C48A) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
Uanis(C42) \\sim Ueq: with sigma of 0.003 and sigma for terminal atoms of 0.006
4. Others
 Sof(C42A)=Sof(H0AA)=Sof(H0AB)=Sof(H0AC)=Sof(C41A)=Sof(C43A)=Sof(H2A)=Sof(H2B)=
 Sof(H2C)=Sof(C44A)=Sof(H1AA)=Sof(HF)=Sof(HG)=Sof(C37A)=Sof(C36A)=Sof(H2AA)=
 Sof(C35A)=Sof(C40A)=Sof(H4AA)=Sof(C39A)=Sof(C38A)=Sof(H6AA)=Sof(C45A)=
 Sof(C47A)=Sof(H3AA)=Sof(HH)=Sof(HI)=Sof(C46A)=Sof(H1AB)=Sof(H1AC)=Sof(H1AD)=
 Sof(C48A)=Sof(H7AA)=Sof(H7AB)=Sof(H7AC)=1-FVAR(1)
 Sof(C35)=Sof(C40)=Sof(H00J)=Sof(C36)=Sof(H00M)=Sof(C39)=Sof(C38)=Sof(H00S)=
 Sof(C37)=Sof(C45)=Sof(C41)=Sof(C42)=Sof(H01D)=Sof(H01E)=Sof(H01F)=Sof(C43)=
 Sof(H01G)=Sof(H01H)=Sof(H01I)=Sof(C44)=Sof(H01J)=Sof(H01K)=Sof(H01L)=Sof(C47)=
 Sof(H01Z)=Sof(HB)=Sof(HC)=Sof(C46)=Sof(H01)=Sof(HD)=Sof(HE)=Sof(C48)=Sof(H1A)=
 Sof(H1B)=Sof(H1C)=FVAR(1)
5.a Aromatic/amide H refined with riding coordinates:
 C10(H00I), C40(H00J), C20(H00K), C36(H00M), C1(H00N), C13(H00O), C38(H00S),
 C16(H00U), C26(H00V), C18(H00X), C22(H00Y), C15(H00Z), C17(H010), C24(H011),
 C36A(H2AA), C40A(H4AA), C38A(H6AA)
5.b Idealised Me refined as rotating group:
 C32(H01A,H01B,H01C), C42(H01D,H01E,H01F), C43(H01G,H01H,H01I), C44(H01J,H01K,
 H01L), C34(H01M,H01N,H01O), C33(H01P,H01Q,H01R), C30(H01S,H01T,H01U), C29(H01V,
 H01W,H01X), C28(H01Y,H,HA), C47(H01Z,HB,HC), C46(H01,HD,HE), C48(H1A,H1B,H1C),
 C42A(H0AA,H0AB,H0AC), C43A(H2A,H2B,H2C), C44A(H1AA,HF,HG), C47A(H3AA,HH,HI),
 C46A(H1AB,H1AC,H1AD), C48A(H7AA,H7AB,H7AC)
;
_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
Ni1 Ni 0.250000 0.29586(4) 0.500000 0.0273(2) Uani 1 2 d S TU P . .
N1 N 0.250000 0.1855(2) 0.500000 0.0281(7) Uani 1 2 d S TU P . .
N3 N 0.28297(14) 0.29594(13) 0.56225(9) 0.0283(5) Uani 1 1 d . U . . .
N2 N 0.250000 0.40531(19) 0.500000 0.0284(7) Uani 1 2 d S TU P . .
N4 N 0.28547(15) 0.35990(15) 0.67410(9) 0.0328(6) Uani 1 1 d . U . . .
N5 N 0.36992(15) 0.21747(15) 0.66596(9) 0.0335(6) Uani 1 1 d . U . . .
C9 C 0.29373(17) 0.13804(17) 0.52920(10) 0.0303(6) Uani 1 1 d . U . . .
C4 C 0.26800(16) 0.35388(17) 0.59136(10) 0.0295(6) Uani 1 1 d . U . . .
C5 C 0.29495(17) 0.32811(17) 0.63608(11) 0.0320(6) Uani 1 1 d . U . . .
C7 C 0.32397(16) 0.23675(17) 0.58548(10) 0.0300(6) Uani 1 1 d . U . . .
C2 C 0.24104(17) 0.45315(17) 0.53489(11) 0.0317(6) Uani 1 1 d . U . . .
C6 C 0.33557(16) 0.25710(17) 0.63217(10) 0.0304(6) Uani 1 1 d . U . . .
C8 C 0.33731(17) 0.16391(17) 0.56861(10) 0.0302(6) Uani 1 1 d . U . . .
C3 C 0.24212(16) 0.42833(17) 0.57840(10) 0.0302(6) Uani 1 1 d . U . . .
C21 C 0.39557(18) 0.11040(17) 0.59307(10) 0.0343(7) Uani 1 1 d . U . . .
C35 C 0.2286(11) 0.4900(13) 0.6140(6) 0.029(3) Uani 0.508(7) 1 d . U . A 1
C11 C 0.36085(18) 0.24829(18) 0.70616(11) 0.0344(7) Uani 1 1 d . U . . .
C10 C 0.27859(19) 0.05836(17) 0.51704(11) 0.0346(7) Uani 1 1 d . U . . .
H00I H 0.303595 0.014829 0.530218 0.042 Uiso 1 1 calc R . . . .
C40 C 0.1529(8) 0.5164(8) 0.6148(5) 0.031(3) Uani 0.508(7) 1 d . U . A 1
H00J H 0.113079 0.493165 0.596116 0.037 Uiso 0.508(7) 1 calc R . . A 1
C20 C 0.39154(19) 0.20875(19) 0.74454(11) 0.0387(7) Uani 1 1 d . U . . .
H00K H 0.420657 0.164147 0.742135 0.046 Uiso 1 1 calc R . . . .
C12 C 0.31790(18) 0.31858(18) 0.71030(11) 0.0343(7) Uani 1 1 d . U . . .
C36 C 0.2863(9) 0.5260(11) 0.6414(5) 0.027(3) Uani 0.508(7) 1 d . U . A 1
H00M H 0.336360 0.508843 0.641584 0.033 Uiso 0.508(7) 1 calc R . . A 1
C1 C 0.24263(19) 0.53266(18) 0.52111(11) 0.0359(7) Uani 1 1 d . U . . .
H00N H 0.234950 0.576257 0.538048 0.043 Uiso 1 1 calc R . . . .
C13 C 0.30713(19) 0.34510(19) 0.75217(11) 0.0372(7) Uani 1 1 d . U . . .
H00O H 0.280041 0.391004 0.754752 0.045 Uiso 1 1 calc R . . . .
C19 C 0.37974(19) 0.2343(2) 0.78612(11) 0.0407(7) Uani 1 1 d . U . . .
C25 C 0.4338(2) 0.00379(19) 0.64293(11) 0.0408(7) Uani 1 1 d . U . . .
C39 C 0.1364(6) 0.5758(6) 0.6424(4) 0.027(2) Uani 0.508(7) 1 d . U . A 1
C38 C 0.1984(6) 0.6098(7) 0.6693(4) 0.027(2) Uani 0.508(7) 1 d . U . A 1
H00S H 0.188928 0.649925 0.688299 0.032 Uiso 0.508(7) 1 calc R . . A 1
C14 C 0.33617(19) 0.3041(2) 0.79009(11) 0.0385(7) Uani 1 1 d . U . . .
C16 C 0.3246(2) 0.3291(2) 0.83334(11) 0.0435(8) Uani 1 1 d . U . . .
H00U H 0.296059 0.373877 0.836476 0.052 Uiso 1 1 calc R . . . .
C26 C 0.3772(2) 0.05154(19) 0.62021(11) 0.0394(7) Uani 1 1 d . U . . .
H00V H 0.326162 0.043305 0.623539 0.047 Uiso 1 1 calc R . . . .
C37 C 0.2726(6) 0.5863(9) 0.6686(5) 0.030(2) Uani 0.508(7) 1 d . U . A 1
C18 C 0.4086(2) 0.1930(2) 0.82557(12) 0.0477(8) Uani 1 1 d . U . . .
H00X H 0.435862 0.147006 0.823567 0.057 Uiso 1 1 calc R . . . .
C22 C 0.4723(2) 0.1249(2) 0.58951(12) 0.0476(9) Uani 1 1 d . U . . .
H00Y H 0.484370 0.165199 0.571345 0.057 Uiso 1 1 calc R . . . .
C15 C 0.3543(2) 0.2887(3) 0.86978(12) 0.0500(9) Uani 1 1 d . U . . .
H00Z H 0.346639 0.306400 0.897593 0.060 Uiso 1 1 calc R . . . .
C17 C 0.3970(2) 0.2198(3) 0.86597(13) 0.0532(10) Uani 1 1 d . U . . .
H010 H 0.417172 0.192643 0.891266 0.064 Uiso 1 1 calc R . . . .
C24 C 0.5092(2) 0.0182(2) 0.63822(13) 0.0525(10) Uani 1 1 d . U . . .
H011 H 0.546831 -0.014512 0.652578 0.063 Uiso 1 1 calc R . . . .
C45 C 0.0525(6) 0.6009(7) 0.6431(4) 0.040(2) Uani 0.508(7) 1 d . U . A 1
C23 C 0.5321(2) 0.0805(3) 0.61250(13) 0.0514(9) Uani 1 1 d . U . . .
C41 C 0.3401(6) 0.6239(8) 0.6983(5) 0.040(2) Uani 0.508(7) 1 d . U . A 1
C31 C 0.4123(2) -0.0613(2) 0.67259(15) 0.0555(10) Uani 1 1 d . U . . .
C32 C 0.3612(3) -0.0302(3) 0.70451(16) 0.0612(11) Uani 1 1 d . U . . .
H01A H 0.388418 0.008838 0.723025 0.092 Uiso 1 1 calc GR . . . .
H01B H 0.346889 -0.072025 0.722526 0.092 Uiso 1 1 calc GR . . . .
H01C H 0.316061 -0.007548 0.688252 0.092 Uiso 1 1 calc GR . . . .
C42 C 0.3928(9) 0.6551(9) 0.6721(5) 0.050(3) Uani 0.508(7) 1 d . U . A 1
H01D H 0.413312 0.613826 0.656034 0.075 Uiso 0.508(7) 1 calc GR . . A 1
H01E H 0.433759 0.680457 0.690781 0.075 Uiso 0.508(7) 1 calc GR . . A 1
H01F H 0.367207 0.692233 0.651632 0.075 Uiso 0.508(7) 1 calc GR . . A 1
C27 C 0.6174(2) 0.0963(3) 0.61011(15) 0.0612(11) Uani 1 1 d . U . . .
C43 C 0.3138(6) 0.6904(9) 0.7256(5) 0.044(3) Uani 0.508(7) 1 d . U . A 1
H01G H 0.286538 0.728262 0.706322 0.066 Uiso 0.508(7) 1 calc GR . . A 1
H01H H 0.357572 0.714578 0.742462 0.066 Uiso 0.508(7) 1 calc GR . . A 1
H01I H 0.280616 0.670321 0.745374 0.066 Uiso 0.508(7) 1 calc GR . . A 1
C44 C 0.3629(10) 0.5614(10) 0.7300(5) 0.054(3) Uani 0.508(7) 1 d . U . A 1
H01J H 0.320103 0.547055 0.744610 0.081 Uiso 0.508(7) 1 calc GR . . A 1
H01K H 0.404205 0.579134 0.751544 0.081 Uiso 0.508(7) 1 calc GR . . A 1
H01L H 0.379411 0.516932 0.714746 0.081 Uiso 0.508(7) 1 calc GR . . A 1
C34 C 0.4817(3) -0.1036(3) 0.69784(16) 0.0679(12) Uani 1 1 d . U . . .
H01M H 0.513135 -0.123843 0.677207 0.102 Uiso 1 1 calc GR . . . .
H01N H 0.464365 -0.145764 0.714584 0.102 Uiso 1 1 calc GR . . . .
H01O H 0.511055 -0.067719 0.717509 0.102 Uiso 1 1 calc GR . . . .
C33 C 0.3697(3) -0.1246(3) 0.64154(18) 0.0703(12) Uani 1 1 d . U . . .
H01P H 0.327891 -0.100895 0.622684 0.105 Uiso 1 1 calc GR . . . .
H01Q H 0.350291 -0.164394 0.659081 0.105 Uiso 1 1 calc GR . . . .
H01R H 0.404730 -0.147343 0.623778 0.105 Uiso 1 1 calc GR . . . .
C30 C 0.6583(3) 0.1127(4) 0.65701(18) 0.0810(15) Uani 1 1 d . U . . .
H01S H 0.637027 0.158679 0.668455 0.121 Uiso 1 1 calc GR . . . .
H01T H 0.711980 0.120477 0.656050 0.121 Uiso 1 1 calc GR . . . .
H01U H 0.651419 0.069162 0.675799 0.121 Uiso 1 1 calc GR . . . .
C29 C 0.6513(3) 0.0236(4) 0.5917(2) 0.0864(17) Uani 1 1 d . U . . .
H01V H 0.656487 -0.016659 0.613716 0.130 Uiso 1 1 calc GR . . . .
H01W H 0.700682 0.035672 0.583622 0.130 Uiso 1 1 calc GR . . . .
H01X H 0.617955 0.005893 0.566047 0.130 Uiso 1 1 calc GR . . . .
C28 C 0.6296(3) 0.1646(5) 0.5808(2) 0.103(2) Uani 1 1 d . U . . .
H01Y H 0.605569 0.154258 0.551258 0.154 Uiso 1 1 calc GR . . . .
H H 0.683551 0.172521 0.580810 0.154 Uiso 1 1 calc GR . . . .
HA H 0.607572 0.210606 0.591790 0.154 Uiso 1 1 calc GR . . . .
C47 C 0.0135(5) 0.6198(5) 0.5965(3) 0.054(2) Uani 0.508(7) 1 d . U . A 1
H01Z H 0.041333 0.660310 0.584058 0.082 Uiso 0.508(7) 1 calc GR . . A 1
HB H -0.038052 0.636886 0.597770 0.082 Uiso 0.508(7) 1 calc GR . . A 1
HC H 0.012516 0.573975 0.578369 0.082 Uiso 0.508(7) 1 calc GR . . A 1
C46 C 0.0439(5) 0.6658(5) 0.6746(3) 0.054(2) Uani 0.508(7) 1 d . U . A 1
H01 H 0.069178 0.652065 0.703482 0.082 Uiso 0.508(7) 1 calc GR . . A 1
HD H -0.009478 0.674760 0.675932 0.082 Uiso 0.508(7) 1 calc GR . . A 1
HE H 0.066591 0.712367 0.664757 0.082 Uiso 0.508(7) 1 calc GR . . A 1
C48 C 0.0076(4) 0.5279(6) 0.6590(3) 0.058(2) Uani 0.508(7) 1 d . U . A 1
H1A H 0.010364 0.485212 0.638949 0.087 Uiso 0.508(7) 1 calc GR . . A 1
H1B H -0.045016 0.541678 0.659536 0.087 Uiso 0.508(7) 1 calc GR . . A 1
H1C H 0.030502 0.512732 0.688114 0.087 Uiso 0.508(7) 1 calc GR . . A 1
C42A C 0.3828(11) 0.5669(13) 0.7231(7) 0.068(5) Uani 0.492(7) 1 d . U . A 2
H0AA H 0.400965 0.528292 0.704349 0.102 Uiso 0.492(7) 1 calc GR . . A 2
H0AB H 0.358584 0.541562 0.745567 0.102 Uiso 0.492(7) 1 calc GR . . A 2
H0AC H 0.425137 0.597534 0.736783 0.102 Uiso 0.492(7) 1 calc GR . . A 2
C41A C 0.3195(8) 0.6247(10) 0.6930(5) 0.050(3) Uani 0.492(7) 1 d . U . A 2
C43A C 0.3802(11) 0.6656(11) 0.6604(5) 0.058(3) Uani 0.492(7) 1 d . U . A 2
H2A H 0.418769 0.695302 0.678498 0.087 Uiso 0.492(7) 1 calc GR . . A 2
H2B H 0.351690 0.699329 0.639076 0.087 Uiso 0.492(7) 1 calc GR . . A 2
H2C H 0.404144 0.625256 0.645458 0.087 Uiso 0.492(7) 1 calc GR . . A 2
C44A C 0.2876(9) 0.6905(11) 0.7201(6) 0.063(4) Uani 0.492(7) 1 d . U . A 2
H1AA H 0.252577 0.668716 0.738202 0.094 Uiso 0.492(7) 1 calc GR . . A 2
HF H 0.261382 0.728241 0.700310 0.094 Uiso 0.492(7) 1 calc GR . . A 2
HG H 0.329178 0.715323 0.738607 0.094 Uiso 0.492(7) 1 calc GR . . A 2
C37A C 0.2554(8) 0.5844(11) 0.6635(6) 0.039(3) Uani 0.492(7) 1 d . U . A 2
C36A C 0.2760(11) 0.5258(13) 0.6341(6) 0.034(3) Uani 0.492(7) 1 d . U . A 2
H2AA H 0.327201 0.514273 0.632811 0.040 Uiso 0.492(7) 1 calc R . . A 2
C35A C 0.2189(11) 0.4869(13) 0.6077(6) 0.027(3) Uani 0.492(7) 1 d . U . A 2
C40A C 0.1430(8) 0.5048(8) 0.6073(5) 0.029(2) Uani 0.492(7) 1 d . U . A 2
H4AA H 0.106040 0.476452 0.589254 0.034 Uiso 0.492(7) 1 calc R . . A 2
C39A C 0.1203(7) 0.5640(7) 0.6331(4) 0.034(2) Uani 0.492(7) 1 d . U . A 2
C38A C 0.1783(7) 0.6023(8) 0.6609(4) 0.032(2) Uani 0.492(7) 1 d . U . A 2
H6AA H 0.164240 0.642249 0.678752 0.039 Uiso 0.492(7) 1 calc R . . A 2
C45A C 0.0374(7) 0.5895(8) 0.6318(4) 0.048(3) Uani 0.492(7) 1 d . U . A 2
C47A C 0.0332(6) 0.6771(6) 0.6139(4) 0.071(3) Uani 0.492(7) 1 d . U . A 2
H3AA H 0.061624 0.710552 0.635401 0.106 Uiso 0.492(7) 1 calc GR . . A 2
HH H -0.019294 0.693673 0.608763 0.106 Uiso 0.492(7) 1 calc GR . . A 2
HI H 0.054735 0.679596 0.586739 0.106 Uiso 0.492(7) 1 calc GR . . A 2
C46A C 0.0161(6) 0.5915(8) 0.6781(4) 0.080(3) Uani 0.492(7) 1 d . U . A 2
H1AB H 0.017451 0.539574 0.689840 0.120 Uiso 0.492(7) 1 calc GR . . A 2
H1AC H -0.034526 0.612543 0.677181 0.120 Uiso 0.492(7) 1 calc GR . . A 2
H1AD H 0.051949 0.623653 0.696503 0.120 Uiso 0.492(7) 1 calc GR . . A 2
C48A C -0.0168(5) 0.5417(6) 0.6016(3) 0.062(2) Uani 0.492(7) 1 d . U . A 2
H7AA H -0.002405 0.543137 0.572443 0.093 Uiso 0.492(7) 1 calc GR . . A 2
H7AB H -0.067652 0.562042 0.600835 0.093 Uiso 0.492(7) 1 calc GR . . A 2
H7AC H -0.015348 0.488799 0.611984 0.093 Uiso 0.492(7) 1 calc GR . . 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 1.893(3) . ?
Ni1 N3 1.910(3) . ?
Ni1 N3 1.910(3) 2_556 ?
Ni1 N2 1.878(3) . ?
N1 C9 1.365(4) . ?
N1 C9 1.365(4) 2_556 ?
N3 C4 1.383(4) . ?
N3 C7 1.384(4) . ?
N2 C2 1.372(4) 2_556 ?
N2 C2 1.372(4) . ?
N4 C5 1.315(4) . ?
N4 C12 1.370(4) . ?
N5 C6 1.312(4) . ?
N5 C11 1.367(4) . ?
C9 C8 1.407(4) . ?
C9 C10 1.432(4) . ?
C4 C5 1.452(4) . ?
C4 C3 1.395(4) . ?
C5 C6 1.426(4) . ?
C7 C6 1.455(4) . ?
C7 C8 1.384(4) . ?
C2 C3 1.394(5) . ?
C2 C1 1.429(4) . ?
C8 C21 1.498(4) . ?
C3 C35 1.558(18) . ?
C3 C35A 1.44(2) . ?
C21 C26 1.374(5) . ?
C21 C22 1.394(5) . ?
C35 C40 1.41(2) . ?
C35 C36 1.37(2) . ?
C11 C20 1.397(5) . ?
C11 C12 1.439(5) . ?
C10 C10 1.345(7) 2_556 ?
C40 C39 1.381(16) . ?
C20 C19 1.387(5) . ?
C12 C13 1.395(5) . ?
C36 C37 1.37(2) . ?
C1 C1 1.351(7) 2_556 ?
C13 C14 1.391(5) . ?
C19 C14 1.438(5) . ?
C19 C18 1.429(5) . ?
C25 C26 1.398(5) . ?
C25 C24 1.380(6) . ?
C25 C31 1.519(5) . ?
C39 C38 1.400(12) . ?
C39 C45 1.542(14) . ?
C38 C37 1.372(15) . ?
C14 C16 1.431(5) . ?
C16 C15 1.354(6) . ?
C37 C41 1.533(13) . ?
C18 C17 1.359(6) . ?
C22 C23 1.407(5) . ?
C15 C17 1.414(6) . ?
C24 C23 1.418(6) . ?
C45 C47 1.527(13) . ?
C45 C46 1.495(13) . ?
C45 C48 1.593(14) . ?
C23 C27 1.539(6) . ?
C41 C42 1.41(2) . ?
C41 C43 1.525(18) . ?
C41 C44 1.46(2) . ?
C31 C32 1.513(7) . ?
C31 C34 1.536(6) . ?
C31 C33 1.564(7) . ?
C27 C30 1.538(7) . ?
C27 C29 1.525(7) . ?
C27 C28 1.508(8) . ?
C42A C41A 1.67(2) . ?
C41A C43A 1.71(3) . ?
C41A C44A 1.55(2) . ?
C41A C37A 1.513(18) . ?
C37A C36A 1.43(3) . ?
C37A C38A 1.384(18) . ?
C36A C35A 1.37(2) . ?
C35A C40A 1.37(2) . ?
C40A C39A 1.378(18) . ?
C39A C38A 1.400(14) . ?
C39A C45A 1.519(17) . ?
C45A C47A 1.597(16) . ?
C45A C46A 1.513(16) . ?
C45A C48A 1.480(16) . ?

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 N3 90.05(7) . . ?
N1 Ni1 N3 90.04(7) . 2_556 ?
N3 Ni1 N3 179.91(14) 2_556 . ?
N2 Ni1 N1 180.0 . . ?
N2 Ni1 N3 89.96(7) . 2_556 ?
N2 Ni1 N3 89.95(7) . . ?
C9 N1 Ni1 126.65(17) . . ?
C9 N1 Ni1 126.65(17) 2_556 . ?
C9 N1 C9 106.7(3) 2_556 . ?
C4 N3 Ni1 125.6(2) . . ?
C4 N3 C7 109.3(3) . . ?
C7 N3 Ni1 125.1(2) . . ?
C2 N2 Ni1 126.75(17) . . ?
C2 N2 Ni1 126.75(17) 2_556 . ?
C2 N2 C2 106.5(3) 2_556 . ?
C5 N4 C12 114.1(3) . . ?
C6 N5 C11 114.1(3) . . ?
N1 C9 C8 124.2(3) . . ?
N1 C9 C10 109.4(3) . . ?
C8 C9 C10 125.7(3) . . ?
N3 C4 C5 108.6(3) . . ?
N3 C4 C3 124.0(3) . . ?
C3 C4 C5 126.7(3) . . ?
N4 C5 C4 129.8(3) . . ?
N4 C5 C6 123.7(3) . . ?
C6 C5 C4 106.5(3) . . ?
N3 C7 C6 108.6(3) . . ?
N3 C7 C8 125.1(3) . . ?
C8 C7 C6 125.0(3) . . ?
N2 C2 C3 124.8(3) . . ?
N2 C2 C1 109.5(3) . . ?
C3 C2 C1 125.1(3) . . ?
N5 C6 C5 124.0(3) . . ?
N5 C6 C7 129.3(3) . . ?
C5 C6 C7 106.5(3) . . ?
C9 C8 C21 119.2(3) . . ?
C7 C8 C9 120.2(3) . . ?
C7 C8 C21 120.5(3) . . ?
C4 C3 C35 119.9(8) . . ?
C4 C3 C35A 124.8(9) . . ?
C2 C3 C4 120.7(3) . . ?
C2 C3 C35 118.3(9) . . ?
C2 C3 C35A 114.3(9) . . ?
C26 C21 C8 123.3(3) . . ?
C26 C21 C22 119.4(3) . . ?
C22 C21 C8 117.2(3) . . ?
C40 C35 C3 117.7(13) . . ?
C36 C35 C3 124.1(16) . . ?
C36 C35 C40 117.8(16) . . ?
N5 C11 C20 119.1(3) . . ?
N5 C11 C12 122.1(3) . . ?
C20 C11 C12 118.7(3) . . ?
C10 C10 C9 107.07(18) 2_556 . ?
C39 C40 C35 121.8(12) . . ?
C19 C20 C11 121.7(3) . . ?
N4 C12 C11 121.9(3) . . ?
N4 C12 C13 118.5(3) . . ?
C13 C12 C11 119.6(3) . . ?
C37 C36 C35 122.3(16) . . ?
C1 C1 C2 107.19(19) 2_556 . ?
C14 C13 C12 121.2(3) . . ?
C20 C19 C14 119.4(3) . . ?
C20 C19 C18 122.4(4) . . ?
C18 C19 C14 118.3(3) . . ?
C26 C25 C31 120.5(3) . . ?
C24 C25 C26 118.3(3) . . ?
C24 C25 C31 121.2(3) . . ?
C40 C39 C38 116.9(10) . . ?
C40 C39 C45 119.8(10) . . ?
C38 C39 C45 123.2(9) . . ?
C37 C38 C39 122.5(10) . . ?
C13 C14 C19 119.3(3) . . ?
C13 C14 C16 122.4(3) . . ?
C16 C14 C19 118.3(3) . . ?
C15 C16 C14 121.2(4) . . ?
C21 C26 C25 121.3(3) . . ?
C36 C37 C38 118.7(11) . . ?
C36 C37 C41 119.3(12) . . ?
C38 C37 C41 122.0(12) . . ?
C17 C18 C19 121.1(4) . . ?
C21 C22 C23 122.2(4) . . ?
C16 C15 C17 120.7(4) . . ?
C18 C17 C15 120.4(4) . . ?
C25 C24 C23 123.0(3) . . ?
C39 C45 C48 107.6(9) . . ?
C47 C45 C39 110.9(9) . . ?
C47 C45 C48 105.8(8) . . ?
C46 C45 C39 113.5(8) . . ?
C46 C45 C47 111.7(9) . . ?
C46 C45 C48 106.9(9) . . ?
C22 C23 C24 115.7(4) . . ?
C22 C23 C27 123.3(4) . . ?
C24 C23 C27 120.9(3) . . ?
C42 C41 C37 110.0(12) . . ?
C42 C41 C43 107.5(12) . . ?
C42 C41 C44 120.7(12) . . ?
C43 C41 C37 111.6(10) . . ?
C44 C41 C37 101.7(12) . . ?
C44 C41 C43 105.2(12) . . ?
C25 C31 C34 113.6(4) . . ?
C25 C31 C33 106.7(3) . . ?
C32 C31 C25 110.2(3) . . ?
C32 C31 C34 110.3(4) . . ?
C32 C31 C33 111.0(4) . . ?
C34 C31 C33 104.9(4) . . ?
C30 C27 C23 108.8(4) . . ?
C29 C27 C23 107.9(4) . . ?
C29 C27 C30 109.7(4) . . ?
C28 C27 C23 112.8(4) . . ?
C28 C27 C30 108.9(5) . . ?
C28 C27 C29 108.7(5) . . ?
C42A C41A C43A 98.1(11) . . ?
C44A C41A C42A 113.7(14) . . ?
C44A C41A C43A 108.3(14) . . ?
C37A C41A C42A 116.4(15) . . ?
C37A C41A C43A 108.4(13) . . ?
C37A C41A C44A 110.8(12) . . ?
C36A C37A C41A 117.6(14) . . ?
C38A C37A C41A 125.3(15) . . ?
C38A C37A C36A 117.0(13) . . ?
C35A C36A C37A 118.8(17) . . ?
C36A C35A C3 117.1(17) . . ?
C40A C35A C3 120.8(13) . . ?
C40A C35A C36A 122.1(18) . . ?
C35A C40A C39A 121.4(13) . . ?
C40A C39A C38A 116.6(11) . . ?
C40A C39A C45A 123.5(11) . . ?
C38A C39A C45A 119.9(11) . . ?
C37A C38A C39A 123.9(12) . . ?
C39A C45A C47A 106.2(10) . . ?
C46A C45A C39A 110.1(10) . . ?
C46A C45A C47A 107.0(10) . . ?
C48A C45A C39A 113.0(10) . . ?
C48A C45A C47A 108.2(10) . . ?
C48A C45A C46A 111.8(11) . . ?

_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 0.008 -0.007 0.000 1020 158 ' '
2 0.017 -0.007 0.500 1020 158 ' '
3 0.173 0.047 0.211 8 -1 ' '
4 0.327 0.047 0.788 8 -1 ' '
5 0.971 0.166 0.295 10 -1 ' '
6 0.529 0.166 0.705 10 -1 ' '
7 0.529 0.334 0.205 10 -1 ' '
8 0.971 0.334 0.795 10 -1 ' '
9 0.327 0.452 0.288 8 -1 ' '
10 0.173 0.452 0.712 8 -1 ' '
11 0.827 0.547 0.288 8 -1 ' '
12 0.673 0.547 0.712 8 -1 ' '
13 0.029 0.666 0.205 10 -1 ' '
14 0.471 0.666 0.795 10 -1 ' '
15 0.471 0.834 0.295 10 -1 ' '
16 0.029 0.834 0.705 10 -1 ' '
17 0.673 0.952 0.211 8 -1 ' '
18 0.827 0.952 0.788 8 -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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 3.828
_oxdiff_exptl_absorpt_empirical_full_min 0.370
####################################################################### 
# 
# 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_125_sq
_database_code_depnum_ccdc_archive 'CCDC 2061481'
loop_
_audit_author_name
_audit_author_address
'yan Fan'
;Hunan Normal University
China
;
_audit_update_record             
;
2021-02-06 deposited with the CCDC.	2021-09-01 downloaded from the CCDC.
;
_audit_creation_date             2021-02-01
_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         'C100 H100 N12 Ni'
_chemical_formula_sum            'C100 H100 N12 Ni'
_chemical_formula_weight         1528.62
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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      tetragonal
_space_group_IT_number           114
_space_group_name_H-M_alt        'P -4 21 c'
_space_group_name_Hall           'P -4 2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'y, -x, -z'
'-y, x, -z'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-y+1/2, -x+1/2, z+1/2'
'y+1/2, x+1/2, z+1/2'

_cell_length_a                   21.8548(8)
_cell_length_b                   21.8548(8)
_cell_length_c                   9.0971(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4345.1(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4345
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      71.9150
_cell_measurement_theta_min      4.4830
_shelx_estimated_absorpt_T_max   0.993
_shelx_estimated_absorpt_T_min   0.810
_exptl_absorpt_coefficient_mu    0.731
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.06285
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41k (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    1.168
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1624
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1398
_diffrn_reflns_av_unetI/netI     0.0850
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       4
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            28758
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        66.590
_diffrn_reflns_theta_max         66.590
_diffrn_reflns_theta_min         4.046
_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    -97.00 -36.00   1.00    5.00    --  -34.73 -57.00 -90.00   61
  2  ω    -28.00  51.00   1.00    5.00    --   34.73 -57.00 120.00   79
  3  ω     61.00 100.00   1.00    5.00    --   34.73  57.00 -90.00   39
  4  ω     16.00 104.00   1.00    5.00    --   34.73  38.00  90.00   88
  5  ω     33.00  88.00   1.00    5.00    --   34.73-125.00 150.00   55
  6  ω     27.00  88.00   1.00    5.00    --   34.73-125.00 -90.00   61
  7  ω     24.00  50.00   1.00    5.00    --   34.73 -57.00-180.00   26
  8  ω    -23.00  12.00   1.00    5.00    --   34.73 -57.00-180.00   35
  9  ω     17.00  63.00   1.00    5.00    --   34.73 -99.00  30.00   46
 10  ω     21.00 104.00   1.00    5.00    --   34.73  38.00   0.00   83
 11  ω     39.00  74.00   1.00    5.00    --   34.73 -99.00 -30.00   35
 12  ω    -28.00  35.00   1.00    5.00    --   34.73 -57.00-150.00   63
 13  ω     92.00 176.00   1.00   30.00    --  107.46  45.00  30.00   84
 14  ω     40.00 118.00   1.00   30.00    --  107.46 -45.00 -60.00   78
 15  ω     38.00 109.00   1.00   30.00    --  107.46 -94.00 -30.00   71
 16  ω     37.00 112.00   1.00   30.00    --  107.46-111.00 -90.00   75
 17  ω     37.00  90.00   1.00   30.00    --  107.46-111.00-120.00   53
 18  ω     66.00  97.00   1.00   30.00    --  107.46 -61.00-150.00   31
 19  ω     49.00  76.00   1.00   30.00    --  107.46-111.00 120.00   27
 20  ω    134.00 161.00   1.00   30.00    --  107.46  30.00 -30.00   27
 21  ω     38.00 122.00   1.00   30.00    --  107.46 -30.00-150.00   84
 22  ω     83.00 114.00   1.00   30.00    --  107.46-111.00 120.00   31
 23  ω     41.00 122.00   1.00   30.00    --  107.46 -61.00  90.00   81
 24  ω     46.00 109.00   1.00   30.00    --  107.46 -30.00   0.00   63
 25  ω    100.00 134.00   1.00   30.00    --  107.46 111.00-120.00   34
 26  ω    119.00 144.00   1.00   30.00    --  107.46  61.00-120.00   25
 27  ω     51.00  93.00   1.00   30.00    --  107.46 -94.00  60.00   42
 28  ω     36.00 138.00   1.00   30.00    --  107.46 -15.00  60.00  102
;
_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      0.0401968000
_diffrn_orient_matrix_UB_12      0.0515466000
_diffrn_orient_matrix_UB_13      0.0631731000
_diffrn_orient_matrix_UB_21      0.0575858000
_diffrn_orient_matrix_UB_22      -0.0390086000
_diffrn_orient_matrix_UB_23      -0.0273025000
_diffrn_orient_matrix_UB_31      0.0062129000
_diffrn_orient_matrix_UB_32      0.0280257000
_diffrn_orient_matrix_UB_33      -0.1547644000
_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         0.778
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                3090
_reflns_number_total             3835
_reflns_odcompleteness_completeness 99.91
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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 1.171.38.41k (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41k (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41k (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         0.377
_refine_diff_density_min         -0.312
_refine_diff_density_rms         0.052
_refine_ls_abs_structure_details 
;
 Flack x determined using 1032 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.05(6)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     322
_refine_ls_number_reflns         3835
_refine_ls_number_restraints     222
_refine_ls_R_factor_all          0.0776
_refine_ls_R_factor_gt           0.0630
_refine_ls_restrained_S_all      1.064
_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)+(0.0836P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1652
_refine_ls_wR_factor_ref         0.1803
_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
 C24A-C10
 2.5 with sigma of 0.02
 C24-C10
 2.5 with sigma of 0.02
 C23A-C10
 2.5 with sigma of 0.02
 C23-C10
 2.5 with sigma of 0.02
 C10-C25A
 2.5 with sigma of 0.02
 C25-C10
 2.5 with sigma of 0.02
 C20A-C8
 2.5 with sigma of 0.02
 C20-C8
 2.5 with sigma of 0.02
 C19-C8
 2.5 with sigma of 0.02
 C21A-C8
 2.5 with sigma of 0.02
 C21-C8
 2.5 with sigma of 0.02
 C25-C24
 2.5 with sigma of 0.02
 C24-C23
 2.5 with sigma of 0.02
 C23-C25
 2.5 with sigma of 0.02
 C24A-C23A
 2.5 with sigma of 0.02
 C23A-C25A
 2.5 with sigma of 0.02
 C25A-C24A
 2.5 with sigma of 0.02
 C20A-C21A
 2.5 with sigma of 0.02
 C20-C21
 2.5 with sigma of 0.02
 C21-C19
 2.5 with sigma of 0.02
 C19-C20
 2.5 with sigma of 0.02
 C19A-C18 = C20-C18 = C20A-C18 = C21-C18 = C21A-C18 = C19-C18 = C18-C8 = C22-
 C10 = C23A-C22 = C23-C22 = C25A-C22 = C25-C22 = C24A-C22 = C24-C22
 1.55 with sigma of 0.02
 C19A-C8
 2.5 with sigma of 0.02
 C21A-C19A
 2.5 with sigma of 0.02
 C19A-C20A
 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(C22) \\sim Ueq, Uanis(C24) \\sim Ueq, Uanis(C23) \\sim Ueq, Uanis(C25)
\\sim Ueq, Uanis(C24A) \\sim Ueq, Uanis(C23A) \\sim Ueq, Uanis(C25A) \\sim Ueq:
with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(C18) \\sim Ueq, Uanis(C19) \\sim Ueq, Uanis(C21) \\sim Ueq, Uanis(C20)
\\sim Ueq, Uanis(C20A) \\sim Ueq, Uanis(C19A) \\sim Ueq, Uanis(C21A) \\sim Ueq:
with sigma of 0.005 and sigma for terminal atoms of 0.01
5. Others
 Sof(C24A)=Sof(H24D)=Sof(H24E)=Sof(H24F)=Sof(C23A)=Sof(H23D)=Sof(H23E)=
 Sof(H23F)=Sof(C25A)=Sof(H25D)=Sof(H25E)=Sof(H25F)=1-FVAR(1)
 Sof(C24)=Sof(H24A)=Sof(H24B)=Sof(H24C)=Sof(C23)=Sof(H23A)=Sof(H23B)=Sof(H23C)=
 Sof(C25)=Sof(H25A)=Sof(H25B)=Sof(H25C)=FVAR(1)
 Sof(C20A)=Sof(H20D)=Sof(H20E)=Sof(H20F)=Sof(C19A)=Sof(H19D)=Sof(H19E)=
 Sof(H19F)=Sof(C21A)=Sof(H21D)=Sof(H21E)=Sof(H21F)=1-FVAR(2)
 Sof(C19)=Sof(H19A)=Sof(H19B)=Sof(H19C)=Sof(C21)=Sof(H21A)=Sof(H21B)=Sof(H21C)=
 Sof(C20)=Sof(H20A)=Sof(H20B)=Sof(H20C)=FVAR(2)
6.a Me refined with riding coordinates:
 C19A(H19D,H19E,H19F)
6.b Aromatic/amide H refined with riding coordinates:
 C11(H11), C7(H7), C14(H14), C17(H17), C16(H16), C9(H9), C15(H15)
6.c Idealised Me refined as rotating group:
 C19(H19A,H19B,H19C), C21(H21A,H21B,H21C), C20(H20A,H20B,H20C), C24(H24A,H24B,
 H24C), C23(H23A,H23B,H23C), C25(H25A,H25B,H25C), C24A(H24D,H24E,H24F),
 C23A(H23D,H23E,H23F), C25A(H25D,H25E,H25F), C20A(H20D,H20E,H20F), C21A(H21D,
 H21E,H21F)
;
_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
Ni1 Ni 0.500000 0.500000 0.500000 0.0286(4) Uani 1 4 d S TU P . .
N1 N 0.56247(18) 0.56056(18) 0.5081(6) 0.0283(8) Uani 1 1 d . U . . .
N3 N 0.6273(2) 0.7101(2) 0.4868(5) 0.0395(10) Uani 1 1 d . U . . .
N2 N 0.6974(2) 0.6261(2) 0.6618(6) 0.0412(10) Uani 1 1 d . U . . .
C5 C 0.6434(2) 0.4949(3) 0.6076(5) 0.0326(10) Uani 1 1 d . U . . .
C1 C 0.5583(3) 0.6186(2) 0.4553(5) 0.0313(11) Uani 1 1 d . U . . .
C6 C 0.6994(2) 0.4918(3) 0.7004(6) 0.0364(11) Uani 1 1 d . U . . .
C3 C 0.6472(2) 0.6103(3) 0.5900(6) 0.0362(11) Uani 1 1 d . U . . .
C2 C 0.6130(2) 0.6518(2) 0.5023(6) 0.0354(10) Uani 1 1 d . U . . .
C12 C 0.6788(3) 0.7275(3) 0.5602(7) 0.0437(13) Uani 1 1 d . U . . .
C4 C 0.6171(2) 0.5508(3) 0.5790(6) 0.0339(11) Uani 1 1 d . U . . .
C10 C 0.8086(2) 0.4969(3) 0.7332(6) 0.0453(12) Uani 1 1 d D U . . .
C13 C 0.7131(3) 0.6861(3) 0.6468(6) 0.0418(12) Uani 1 1 d . U . . .
C11 C 0.7581(2) 0.4953(3) 0.6430(5) 0.0396(11) Uani 1 1 d . U . . .
H11 H 0.763391 0.496488 0.541593 0.048 Uiso 1 1 calc R . . . .
C7 C 0.6914(3) 0.4907(3) 0.8527(6) 0.0453(14) Uani 1 1 d . U . . .
H7 H 0.652085 0.488310 0.891384 0.054 Uiso 1 1 calc R . . . .
C14 C 0.7655(3) 0.7075(3) 0.7230(8) 0.0523(15) Uani 1 1 d . U . . .
H14 H 0.788680 0.680778 0.779880 0.063 Uiso 1 1 calc R . . . .
C17 C 0.6967(3) 0.7895(3) 0.5522(8) 0.0515(15) Uani 1 1 d . U . . .
H17 H 0.674419 0.816923 0.495345 0.062 Uiso 1 1 calc R . . . .
C8 C 0.7411(3) 0.4931(4) 0.9467(6) 0.0505(15) Uani 1 1 d D U . . .
C16 C 0.7470(3) 0.8090(3) 0.6286(8) 0.0556(17) Uani 1 1 d . U . . .
H16 H 0.758314 0.849983 0.624933 0.067 Uiso 1 1 calc R . . . .
C22 C 0.8733(3) 0.5013(4) 0.6723(6) 0.0545(14) Uani 1 1 d D U . . .
C9 C 0.7988(3) 0.4969(4) 0.8850(6) 0.0520(14) Uani 1 1 d . U . . .
H9 H 0.832514 0.499465 0.947168 0.062 Uiso 1 1 calc R . . . .
C15 C 0.7816(3) 0.7680(3) 0.7119(8) 0.0544(16) Uani 1 1 d . U . . .
H15 H 0.816190 0.781979 0.760957 0.065 Uiso 1 1 calc R . . . .
C18 C 0.7329(3) 0.4933(4) 1.1155(7) 0.0643(18) Uani 1 1 d D U . . .
C19 C 0.7654(7) 0.5511(5) 1.1757(10) 0.072(3) Uani 0.789(17) 1 d D U . A 1
H19A H 0.807526 0.550812 1.145397 0.108 Uiso 0.789(17) 1 calc GR . . A 1
H19B H 0.763313 0.551240 1.281093 0.108 Uiso 0.789(17) 1 calc GR . . A 1
H19C H 0.745680 0.587015 1.137860 0.108 Uiso 0.789(17) 1 calc GR . . A 1
C21 C 0.7650(6) 0.4383(4) 1.1838(10) 0.063(3) Uani 0.789(17) 1 d D U . A 1
H21A H 0.746352 0.401321 1.148710 0.095 Uiso 0.789(17) 1 calc GR . . A 1
H21B H 0.761395 0.440256 1.288859 0.095 Uiso 0.789(17) 1 calc GR . . A 1
H21C H 0.807458 0.438740 1.156808 0.095 Uiso 0.789(17) 1 calc GR . . A 1
C20 C 0.6666(5) 0.4940(8) 1.1621(9) 0.090(4) Uani 0.789(17) 1 d D U . A 1
H20A H 0.648142 0.531946 1.132776 0.134 Uiso 0.789(17) 1 calc GR . . A 1
H20B H 0.664047 0.489869 1.267009 0.134 Uiso 0.789(17) 1 calc GR . . A 1
H20C H 0.645381 0.460600 1.116207 0.134 Uiso 0.789(17) 1 calc GR . . A 1
C24 C 0.8929(7) 0.5664(6) 0.6690(18) 0.069(4) Uani 0.532(12) 1 d D U . B 1
H24A H 0.869703 0.588070 0.596070 0.103 Uiso 0.532(12) 1 calc GR . . B 1
H24B H 0.935664 0.568622 0.645090 0.103 Uiso 0.532(12) 1 calc GR . . B 1
H24C H 0.886110 0.584605 0.763622 0.103 Uiso 0.532(12) 1 calc GR . . B 1
C23 C 0.8763(6) 0.4737(7) 0.5133(15) 0.067(4) Uani 0.532(12) 1 d D U . B 1
H23A H 0.863740 0.431598 0.516019 0.101 Uiso 0.532(12) 1 calc GR . . B 1
H23B H 0.917411 0.476327 0.476978 0.101 Uiso 0.532(12) 1 calc GR . . B 1
H23C H 0.849441 0.496246 0.449722 0.101 Uiso 0.532(12) 1 calc GR . . B 1
C25 C 0.9169(6) 0.4621(8) 0.7685(19) 0.074(4) Uani 0.532(12) 1 d D U . B 1
H25A H 0.924666 0.482845 0.859563 0.110 Uiso 0.532(12) 1 calc GR . . B 1
H25B H 0.954859 0.455967 0.717207 0.110 Uiso 0.532(12) 1 calc GR . . B 1
H25C H 0.898314 0.423135 0.788071 0.110 Uiso 0.532(12) 1 calc GR . . B 1
C24A C 0.9153(6) 0.5413(8) 0.7793(19) 0.066(4) Uani 0.468(12) 1 d D U . B 2
H24D H 0.898825 0.581931 0.786828 0.099 Uiso 0.468(12) 1 calc GR . . B 2
H24E H 0.956112 0.543338 0.740359 0.099 Uiso 0.468(12) 1 calc GR . . B 2
H24F H 0.916298 0.522819 0.874963 0.099 Uiso 0.468(12) 1 calc GR . . B 2
C23A C 0.8753(8) 0.5357(9) 0.5251(18) 0.079(5) Uani 0.468(12) 1 d D U . B 2
H23D H 0.854375 0.512283 0.451380 0.119 Uiso 0.468(12) 1 calc GR . . B 2
H23E H 0.917125 0.541655 0.496012 0.119 Uiso 0.468(12) 1 calc GR . . B 2
H23F H 0.855705 0.574779 0.535906 0.119 Uiso 0.468(12) 1 calc GR . . B 2
C25A C 0.9008(7) 0.4396(6) 0.660(2) 0.068(4) Uani 0.468(12) 1 d D U . B 2
H25D H 0.898005 0.419178 0.753704 0.102 Uiso 0.468(12) 1 calc GR . . B 2
H25E H 0.942994 0.443241 0.632573 0.102 Uiso 0.468(12) 1 calc GR . . B 2
H25F H 0.879207 0.416310 0.587543 0.102 Uiso 0.468(12) 1 calc GR . . B 2
C20A C 0.6812(16) 0.4459(18) 1.148(3) 0.075(9) Uani 0.211(17) 1 d D U . A 2
H20D H 0.644377 0.458133 1.098311 0.113 Uiso 0.211(17) 1 calc GR . . A 2
H20E H 0.673887 0.444009 1.251670 0.113 Uiso 0.211(17) 1 calc GR . . A 2
H20F H 0.693554 0.406269 1.112947 0.113 Uiso 0.211(17) 1 calc GR . . A 2
C19A C 0.721(2) 0.5543(12) 1.171(4) 0.093(10) Uani 0.211(17) 1 d D U . A 2
H19D H 0.716436 0.552798 1.275681 0.139 Uiso 0.211(17) 1 calc R . . A 2
H19E H 0.755110 0.580444 1.146635 0.139 Uiso 0.211(17) 1 calc R . . A 2
H19F H 0.684600 0.570114 1.126966 0.139 Uiso 0.211(17) 1 calc R . . A 2
C21A C 0.7928(15) 0.463(2) 1.179(4) 0.091(10) Uani 0.211(17) 1 d D U . A 2
H21D H 0.802951 0.427563 1.121538 0.136 Uiso 0.211(17) 1 calc GR . . A 2
H21E H 0.786016 0.451150 1.279114 0.136 Uiso 0.211(17) 1 calc GR . . A 2
H21F H 0.825812 0.491900 1.174365 0.136 Uiso 0.211(17) 1 calc GR . . 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 1.903(4) . ?
Ni1 N1 1.903(3) 4_656 ?
Ni1 N1 1.903(4) 3_566 ?
Ni1 N1 1.903(4) 2_665 ?
N1 C1 1.360(7) . ?
N1 C4 1.374(7) . ?
N3 C2 1.320(7) . ?
N3 C12 1.361(8) . ?
N2 C3 1.323(7) . ?
N2 C13 1.361(8) . ?
C5 C1 1.404(8) 3_566 ?
C5 C6 1.490(7) . ?
C5 C4 1.376(9) . ?
C1 C2 1.461(7) . ?
C6 C11 1.386(8) . ?
C6 C7 1.397(8) . ?
C3 C2 1.422(8) . ?
C3 C4 1.459(8) . ?
C12 C13 1.414(10) . ?
C12 C17 1.413(9) . ?
C10 C11 1.377(7) . ?
C10 C22 1.522(8) . ?
C10 C9 1.397(8) . ?
C13 C14 1.418(9) . ?
C7 C8 1.383(9) . ?
C14 C15 1.372(10) . ?
C17 C16 1.369(10) . ?
C8 C9 1.384(9) . ?
C8 C18 1.546(8) . ?
C16 C15 1.395(11) . ?
C22 C24 1.487(13) . ?
C22 C23 1.568(13) . ?
C22 C25 1.552(13) . ?
C22 C24A 1.600(13) . ?
C22 C23A 1.537(14) . ?
C22 C25A 1.480(14) . ?
C18 C19 1.549(12) . ?
C18 C21 1.524(11) . ?
C18 C20 1.510(12) . ?
C18 C20A 1.561(19) . ?
C18 C19A 1.447(19) . ?
C18 C21A 1.58(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Ni1 N1 175.6(3) . 2_665 ?
N1 Ni1 N1 175.6(3) 4_656 3_566 ?
N1 Ni1 N1 90.086(13) 2_665 3_566 ?
N1 Ni1 N1 90.087(14) . 4_656 ?
N1 Ni1 N1 90.086(14) 2_665 4_656 ?
N1 Ni1 N1 90.085(15) . 3_566 ?
C1 N1 Ni1 126.0(4) . . ?
C1 N1 C4 111.6(4) . . ?
C4 N1 Ni1 122.3(4) . . ?
C2 N3 C12 114.4(5) . . ?
C3 N2 C13 114.3(5) . . ?
C1 C5 C6 120.7(5) 3_566 . ?
C4 C5 C1 119.9(4) . 3_566 ?
C4 C5 C6 119.3(5) . . ?
N1 C1 C5 124.0(5) . 4_656 ?
N1 C1 C2 107.8(5) . . ?
C5 C1 C2 127.3(5) 4_656 . ?
C11 C6 C5 123.0(4) . . ?
C11 C6 C7 119.4(5) . . ?
C7 C6 C5 117.3(5) . . ?
N2 C3 C2 123.1(5) . . ?
N2 C3 C4 129.9(5) . . ?
C2 C3 C4 107.0(5) . . ?
N3 C2 C1 129.9(5) . . ?
N3 C2 C3 123.4(5) . . ?
C3 C2 C1 106.1(4) . . ?
N3 C12 C13 122.2(6) . . ?
N3 C12 C17 118.1(6) . . ?
C17 C12 C13 119.6(6) . . ?
N1 C4 C5 126.0(5) . . ?
N1 C4 C3 106.6(5) . . ?
C5 C4 C3 126.2(5) . . ?
C11 C10 C22 122.0(5) . . ?
C11 C10 C9 117.8(5) . . ?
C9 C10 C22 120.2(5) . . ?
N2 C13 C12 122.5(5) . . ?
N2 C13 C14 118.1(6) . . ?
C12 C13 C14 119.4(6) . . ?
C10 C11 C6 121.2(5) . . ?
C8 C7 C6 120.9(6) . . ?
C15 C14 C13 119.2(7) . . ?
C16 C17 C12 119.7(7) . . ?
C7 C8 C9 117.9(5) . . ?
C7 C8 C18 121.6(6) . . ?
C9 C8 C18 120.5(5) . . ?
C17 C16 C15 120.7(6) . . ?
C10 C22 C23 110.5(6) . . ?
C10 C22 C25 109.3(7) . . ?
C10 C22 C24A 110.3(7) . . ?
C10 C22 C23A 112.0(7) . . ?
C24 C22 C10 109.6(8) . . ?
C24 C22 C23 109.7(9) . . ?
C24 C22 C25 111.3(9) . . ?
C25 C22 C23 106.4(10) . . ?
C23A C22 C24A 104.2(10) . . ?
C25A C22 C10 110.3(9) . . ?
C25A C22 C24A 108.0(10) . . ?
C25A C22 C23A 111.8(11) . . ?
C8 C9 C10 122.7(5) . . ?
C14 C15 C16 121.3(6) . . ?
C8 C18 C19 107.4(7) . . ?
C8 C18 C20A 105.6(13) . . ?
C8 C18 C21A 105.4(14) . . ?
C21 C18 C8 110.5(7) . . ?
C21 C18 C19 106.7(7) . . ?
C20 C18 C8 112.9(6) . . ?
C20 C18 C19 109.5(9) . . ?
C20 C18 C21 109.6(8) . . ?
C20A C18 C21A 104.7(16) . . ?
C19A C18 C8 111.6(15) . . ?
C19A C18 C20A 114.8(17) . . ?
C19A C18 C21A 113.9(18) . . ?

_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 0.500 0.000 110 24 ' '
2 0.358 0.831 0.036 11 0 ' '
3 0.642 0.169 0.036 12 0 ' '
4 0.366 0.371 0.134 12 0 ' '
5 0.634 0.629 0.134 12 0 ' '
6 0.000 1.000 0.500 110 24 ' '
7 0.134 0.871 0.365 12 0 ' '
8 0.866 0.129 0.365 12 0 ' '
9 0.142 0.331 0.463 11 0 ' '
10 0.858 0.669 0.463 12 0 ' '
11 0.331 0.858 0.536 11 0 ' '
12 0.669 0.142 0.536 12 0 ' '
13 0.129 0.134 0.634 12 0 ' '
14 0.871 0.866 0.634 12 0 ' '
15 0.371 0.634 0.865 12 0 ' '
16 0.629 0.366 0.865 12 0 ' '
17 0.169 0.358 0.963 12 0 ' '
18 0.831 0.642 0.963 11 0 ' '

_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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 11.627
_oxdiff_exptl_absorpt_empirical_full_min 0.289
####################################################################### 
# 
# 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_375
_database_code_depnum_ccdc_archive 'CCDC 2061485'
loop_
_audit_author_name
_audit_author_address
'yan Fan'
;Hunan Normal University
China
;
_audit_update_record             
;
2021-02-06 deposited with the CCDC.	2021-09-01 downloaded from the CCDC.
;
_audit_creation_date             2021-02-01
_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         'C96 H102 N6 Ni, C7 H8'
_chemical_formula_sum            'C103 H110 N6 Ni'
_chemical_formula_weight         1490.67
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C100 H100 N10 Ni1'
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      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                   14.9984(3)
_cell_length_b                   15.1050(3)
_cell_length_c                   19.2933(4)
_cell_angle_alpha                103.3287(16)
_cell_angle_beta                 95.3569(16)
_cell_angle_gamma                97.8627(16)
_cell_volume                     4177.68(14)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    19056
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      72.5480
_cell_measurement_theta_min      3.8960
_shelx_estimated_absorpt_T_max   0.869
_shelx_estimated_absorpt_T_min   0.812
_exptl_absorpt_coefficient_mu    0.724
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.71397
_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    1.185
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1596
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0562
_diffrn_reflns_av_unetI/netI     0.0491
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            58314
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        66.596
_diffrn_reflns_theta_max         66.596
_diffrn_reflns_theta_min         4.061
_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 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     16.00  66.00   1.00    4.00    --   34.73  38.00 -30.00   50
  2  ω     70.00 104.00   1.00    4.00    --   34.73  38.00 -30.00   34
  3  ω     50.00 102.00   1.00    4.00    --   34.73  77.00 -90.00   52
  4  ω     79.00 104.00   1.00    4.00    --   34.73  38.00-150.00   25
  5  ω     65.00 101.00   1.00    4.00    --   34.73  77.00-150.00   36
  6  ω     47.00  97.00   1.00    4.00    --   34.73  77.00-180.00   50
  7  ω     89.00 115.00   1.00   18.00    --  107.46  61.00 -90.00   26
  8  ω    121.00 171.00   1.00   18.00    --  107.46  77.00 -90.00   50
  9  ω    124.00 174.00   1.00   18.00    --  107.46  77.00   0.00   50
 10  ω    122.00 159.00   1.00   18.00    --  107.46  77.00  30.00   37
 11  ω    118.00 172.00   1.00   18.00    --  107.46  77.00  90.00   54
 12  ω    123.00 167.00   1.00   18.00    --  107.46  77.00 150.00   44
 13  ω    117.00 169.00   1.00   18.00    --  107.46  77.00 120.00   52
 14  ω    116.00 175.00   1.00   18.00    --  107.46  77.00 -30.00   59
 15  ω    123.00 168.00   1.00   18.00    --  107.46  77.00-120.00   45
 16  ω    119.00 175.00   1.00   18.00    --  107.46  77.00-180.00   56
 17  ω    112.00 175.00   1.00   18.00    --  107.46  77.00-150.00   63
 18  ω     89.00 116.00   1.00   18.00    --  107.46  61.00   0.00   27
 19  ω     89.00 115.00   1.00   18.00    --  107.46  61.00  30.00   26
 20  ω     89.00 115.00   1.00   18.00    --  107.46  61.00  60.00   26
 21  ω     89.00 115.00   1.00   18.00    --  107.46  61.00  90.00   26
 22  ω     89.00 115.00   1.00   18.00    --  107.46  61.00 120.00   26
 23  ω     89.00 115.00   1.00   18.00    --  107.46  61.00 150.00   26
 24  ω     81.00 107.00   1.00   18.00    --  107.46  77.00 120.00   26
 25  ω     81.00 107.00   1.00   18.00    --  107.46  77.00 150.00   26
 26  ω     86.00 120.00   1.00   18.00    --  107.46  30.00  90.00   34
 27  ω     86.00 119.00   1.00   18.00    --  107.46  30.00 120.00   33
 28  ω     86.00 113.00   1.00   18.00    --  107.46  30.00  60.00   27
 29  ω     86.00 117.00   1.00   18.00    --  107.46  30.00  30.00   31
 30  ω     86.00 112.00   1.00   18.00    --  107.46  30.00   0.00   26
 31  ω     86.00 117.00   1.00   18.00    --  107.46  30.00 -30.00   31
 32  ω     89.00 115.00   1.00   18.00    --  107.46  61.00 -30.00   26
 33  ω     89.00 115.00   1.00   18.00    --  107.46  61.00 -60.00   26
 34  ω     81.00 107.00   1.00   18.00    --  107.46  77.00   0.00   26
 35  ω     81.00 107.00   1.00   18.00    --  107.46  77.00 -30.00   26
 36  ω     81.00 174.00   1.00   18.00    --  107.46  77.00 -60.00   93
 37  ω     89.00 115.00   1.00   18.00    --  107.46  61.00-150.00   26
 38  ω     89.00 115.00   1.00   18.00    --  107.46  61.00-120.00   26
 39  ω     81.00 107.00   1.00   18.00    --  107.46  77.00-180.00   26
 40  ω     89.00 115.00   1.00   18.00    --  107.46  61.00-180.00   26
 41  ω     86.00 119.00   1.00   18.00    --  107.46  30.00-150.00   33
 42  ω     86.00 113.00   1.00   18.00    --  107.46  30.00 -90.00   27
 43  ω     86.00 115.00   1.00   18.00    --  107.46  30.00 -60.00   29
 44  ω     81.00 107.00   1.00   18.00    --  107.46  77.00 -90.00   26
 45  ω     81.00 107.00   1.00   18.00    --  107.46  77.00-120.00   26
 46  ω     81.00 107.00   1.00   18.00    --  107.46  77.00-150.00   26
 47  ω     86.00 112.00   1.00   18.00    --  107.46  30.00-120.00   26
 48  ω     86.00 115.00   1.00   18.00    --  107.46  30.00-180.00   29
 49  ω     50.00  92.00   1.00    4.00    --   34.73  77.00 -30.00   42
 50  ω     20.00  91.00   1.00    4.00    --   34.73  57.00  30.00   71
 51  ω     81.00 175.00   1.00   18.00    --  107.46  77.00  60.00   94
 52  ω     86.00 117.00   1.00   18.00    --  107.46  30.00 150.00   31
 53  ω     81.00 107.00   1.00   18.00    --  107.46  77.00  90.00   26
 54  ω     81.00 116.00   1.00   18.00    --  107.46  77.00  30.00   35
 55  ω     18.00  57.00   1.00    4.00    --   34.73  77.00-150.00   39
 56  ω     20.00  66.00   1.00    4.00    --   34.73  38.00-150.00   46
 57  ω      8.00  40.00   1.00    4.00    --   34.73  77.00 -90.00   32
 58  ω      8.00  45.00   1.00    4.00    --   34.73  77.00 -30.00   37
 59  ω     -3.00  22.00   1.00    4.00    --   34.73  96.00  26.92   25
 60  ω      8.00  77.00   1.00    4.00    --   34.73  77.00  90.00   69
 61  ω     17.00 104.00   1.00    4.00    --   34.73  38.00 120.00   87
 62  ω     41.00 134.00   1.00   18.00    --  107.46 -77.00   0.00   93
 63  ω     55.00  91.00   1.00   18.00    --  107.46-111.00-120.00   36
 64  ω     52.00 114.00   1.00   18.00    --  107.46-111.00-180.00   62
 65  ω     38.00  95.00   1.00   18.00    --  107.46 -94.00 -90.00   57
 66  ω     53.00 115.00   1.00   18.00    --  107.46-111.00   0.00   62
 67  ω      1.00  74.00   1.00    4.00    --   34.73 -99.00 150.00   73
 68  ω      2.00  74.00   1.00    4.00    --   34.73 -99.00  30.00   72
 69  ω      2.00  74.00   1.00    4.00    --   34.73 -99.00 -90.00   72
 70  ω    -31.00  47.00   1.00    4.00    --   34.73 -57.00  60.00   78
 71  ω    -30.00  39.00   1.00    4.00    --   34.73 -38.00 150.00   69
 72  ω     -1.00  24.00   1.00    4.00    --   34.73  93.00 153.82   25
 73  ω    -34.00  53.00   1.00    4.00    --   34.73 -38.00 -60.00   87
 74  ω    -32.00  48.00   1.00    4.00    --   34.73 -38.00-150.00   80
 75  ω      9.00  46.00   1.00    4.00    --   34.73  77.00-180.00   37
;
_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      -0.0161213000
_diffrn_orient_matrix_UB_12      -0.0599751000
_diffrn_orient_matrix_UB_13      -0.0777140000
_diffrn_orient_matrix_UB_21      -0.0277614000
_diffrn_orient_matrix_UB_22      0.0818911000
_diffrn_orient_matrix_UB_23      -0.0270341000
_diffrn_orient_matrix_UB_31      0.0995215000
_diffrn_orient_matrix_UB_32      0.0313710000
_diffrn_orient_matrix_UB_33      -0.0088626000
_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                11597
_reflns_number_total             14724
_reflns_odcompleteness_completeness 99.85
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (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    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         1.473
_refine_diff_density_min         -0.547
_refine_diff_density_rms         0.080
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1078
_refine_ls_number_reflns         14724
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0936
_refine_ls_R_factor_gt           0.0777
_refine_ls_restrained_S_all      1.043
_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)+(0.1509P)²+2.9924P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2250
_refine_ls_wR_factor_ref         0.2433
_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. Others
 Sof(C82A)=Sof(H82A)=Sof(H82B)=Sof(H82C)=Sof(C80A)=Sof(H80A)=Sof(H80B)=
 Sof(H80C)=Sof(C81A)=Sof(H81A)=Sof(H81B)=Sof(H81C)=1-FVAR(1)
 Sof(C82)=Sof(H82D)=Sof(H82E)=Sof(H82F)=Sof(C80)=Sof(H80D)=Sof(H80E)=Sof(H80F)=
 Sof(C81)=Sof(H81D)=Sof(H81E)=Sof(H81F)=FVAR(1)
 Sof(C66A)=Sof(H66D)=Sof(H66E)=Sof(H66F)=Sof(C67A)=Sof(H67D)=Sof(H67E)=
 Sof(H67F)=Sof(C68A)=Sof(H68D)=Sof(H68E)=Sof(H68F)=1-FVAR(2)
 Sof(C67)=Sof(H67A)=Sof(H67B)=Sof(H67C)=Sof(C68)=Sof(H68A)=Sof(H68B)=Sof(H68C)=
 Sof(C66)=Sof(H66A)=Sof(H66B)=Sof(H66C)=FVAR(2)
3.a Ternary CH refined with riding coordinates:
 C27(H27), C34(H34)
3.b Aromatic/amide H refined with riding coordinates:
 C60(H60), C74(H74), C58(H58), C88(H88), C56(H56), C42(H42), C3(H3), C4(H4),
 C44(H44), C70(H70), C46(H46), C8(H8), C9(H9), C72(H72), C86(H86), C84(H84),
 C13(H13), C14(H14), C26(H26), C23(H23), C29(H29), C40(H40), C38(H38), C36(H36),
  C37(H37), C32(H32), C31(H31), C30(H30), C101(H101), C98(H98), C99(H99),
 C97(H97), C102(H102)
3.c Idealised Me refined as rotating group:
 C76(H76A,H76B,H76C), C50(H50A,H50B,H50C), C63(H63A,H63B,H63C), C64(H64A,H64B,
 H64C), C49(H49A,H49B,H49C), C78(H78A,H78B,H78C), C77(H77A,H77B,H77C), C53(H53A,
 H53B,H53C), C52(H52A,H52B,H52C), C48(H48A,H48B,H48C), C62(H62A,H62B,H62C),
 C54(H54A,H54B,H54C), C92(H92A,H92B,H92C), C91(H91A,H91B,H91C), C103(H10A,H10B,
 H10C), C96(H96A,H96B,H96C), C94(H94A,H94B,H94C), C90(H90A,H90B,H90C), C95(H95A,
 H95B,H95C), C67(H67A,H67B,H67C), C68(H68A,H68B,H68C), C82A(H82A,H82B,H82C),
 C80A(H80A,H80B,H80C), C82(H82D,H82E,H82F), C80(H80D,H80E,H80F), C66(H66A,H66B,
 H66C), C81A(H81A,H81B,H81C), C81(H81D,H81E,H81F), C66A(H66D,H66E,H66F),
 C67A(H67D,H67E,H67F), C68A(H68D,H68E,H68F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.83402(3) 0.19623(3) 0.29377(3) 0.02752(16) Uani 1 1 d . . . . .
N1 N 0.78563(17) 0.08689(16) 0.32012(13) 0.0294(5) Uani 1 1 d . . . . .
N3 N 0.88390(18) 0.31050(16) 0.27581(14) 0.0321(5) Uani 1 1 d . . . . .
N4 N 0.71375(18) 0.21778(16) 0.26865(13) 0.0313(5) Uani 1 1 d . . . . .
N2 N 0.95369(17) 0.16918(16) 0.30984(13) 0.0294(5) Uani 1 1 d . . . . .
N6 N 0.4700(2) 0.1652(2) 0.24225(16) 0.0450(7) Uani 1 1 d . . . . .
N5 N 0.5438(2) 0.2729(2) 0.14922(16) 0.0454(7) Uani 1 1 d . . . . .
C2 C 0.7027(2) 0.07008(19) 0.34402(16) 0.0307(6) Uani 1 1 d . . . . .
C5 C 0.8291(2) 0.01389(19) 0.32780(16) 0.0323(6) Uani 1 1 d . . . . .
C6 C 0.9176(2) 0.0071(2) 0.31381(16) 0.0327(6) Uani 1 1 d . . . . .
C60 C 0.9663(2) -0.1113(2) 0.37488(17) 0.0330(6) Uani 1 1 d . . . . .
H60 H 0.954153 -0.075895 0.418119 0.040 Uiso 1 1 calc R . . . .
C1 C 0.6298(2) 0.11552(19) 0.33123(16) 0.0309(6) Uani 1 1 d . . . . .
C59 C 0.9972(2) -0.1950(2) 0.37324(17) 0.0334(7) Uani 1 1 d . . . . .
C11 C 1.0422(2) 0.3234(2) 0.32807(16) 0.0334(6) Uani 1 1 d . . . . .
C7 C 0.9772(2) 0.0835(2) 0.30777(16) 0.0327(6) Uani 1 1 d . . . . .
C10 C 1.0346(2) 0.2292(2) 0.32275(16) 0.0324(6) Uani 1 1 d . . . . .
C12 C 0.9698(2) 0.3604(2) 0.30277(17) 0.0349(7) Uani 1 1 d . . . . .
C20 C 0.6347(2) 0.1766(2) 0.28764(16) 0.0316(6) Uani 1 1 d . . . . .
C69 C 0.5431(2) 0.0955(2) 0.36177(16) 0.0322(6) Uani 1 1 d . . . . .
C74 C 0.5131(2) 0.1690(2) 0.40617(16) 0.0333(6) Uani 1 1 d . . . . .
H74 H 0.547906 0.227406 0.416307 0.040 Uiso 1 1 calc R . . . .
C58 C 1.0177(2) -0.2443(2) 0.30801(18) 0.0355(7) Uani 1 1 d . . . . .
H58 H 1.038435 -0.299979 0.306307 0.043 Uiso 1 1 calc R . . . .
C17 C 0.6910(2) 0.2722(2) 0.22262(16) 0.0336(6) Uani 1 1 d . . . . .
C41 C 1.1313(2) 0.3854(2) 0.35573(17) 0.0343(7) Uani 1 1 d . . . . .
C57 C 1.0087(2) -0.2142(2) 0.24547(17) 0.0352(7) Uani 1 1 d . . . . .
C88 C 0.7051(2) 0.4964(2) 0.20790(17) 0.0357(7) Uani 1 1 d . . . . .
H88 H 0.712134 0.510244 0.257829 0.043 Uiso 1 1 calc R . . . .
C55 C 0.9536(2) -0.08068(19) 0.31293(17) 0.0317(6) Uani 1 1 d . . . . .
C56 C 0.9753(2) -0.1318(2) 0.24810(17) 0.0362(7) Uani 1 1 d . . . . .
H56 H 0.967394 -0.110680 0.206657 0.043 Uiso 1 1 calc R . . . .
C15 C 0.8398(2) 0.3662(2) 0.24209(18) 0.0365(7) Uani 1 1 d . . . . .
C42 C 1.1471(2) 0.4344(2) 0.42641(18) 0.0359(7) Uani 1 1 d . . . . .
H42 H 1.103080 0.426962 0.456414 0.043 Uiso 1 1 calc R . . . .
C19 C 0.5576(2) 0.1978(2) 0.24675(17) 0.0362(7) Uani 1 1 d . . . . .
C3 C 0.6971(2) -0.0107(2) 0.37144(18) 0.0353(7) Uani 1 1 d . . . . .
H3 H 0.650221 -0.033688 0.394000 0.042 Uiso 1 1 calc R . . . .
C83 C 0.7166(2) 0.4093(2) 0.16943(18) 0.0372(7) Uani 1 1 d . . . . .
C43 C 1.2283(2) 0.4952(2) 0.45401(17) 0.0369(7) Uani 1 1 d . . . . .
C4 C 0.7728(2) -0.0469(2) 0.35826(18) 0.0360(7) Uani 1 1 d . . . . .
H4 H 0.786001 -0.101847 0.367412 0.043 Uiso 1 1 calc R . . . .
C44 C 1.2920(2) 0.5041(2) 0.40705(18) 0.0380(7) Uani 1 1 d . . . . .
H44 H 1.346551 0.543983 0.424459 0.046 Uiso 1 1 calc R . . . .
C73 C 0.4326(2) 0.1572(2) 0.43574(18) 0.0376(7) Uani 1 1 d . . . . .
C16 C 0.7495(2) 0.3435(2) 0.20953(17) 0.0357(7) Uani 1 1 d . . . . .
C87 C 0.6834(2) 0.5626(2) 0.17292(19) 0.0413(8) Uani 1 1 d . . . . .
C45 C 1.2777(2) 0.4562(2) 0.33556(18) 0.0391(7) Uani 1 1 d . . . . .
C70 C 0.4909(2) 0.0080(2) 0.34663(18) 0.0372(7) Uani 1 1 d . . . . .
H70 H 0.510480 -0.041411 0.316922 0.045 Uiso 1 1 calc R . . . .
C46 C 1.1962(2) 0.3957(2) 0.31014(17) 0.0384(7) Uani 1 1 d . . . . .
H46 H 1.185312 0.362040 0.262454 0.046 Uiso 1 1 calc R . . . .
C47 C 1.2472(3) 0.5526(2) 0.53226(19) 0.0432(8) Uani 1 1 d . . . . .
C8 C 1.0739(2) 0.0896(2) 0.31418(19) 0.0387(7) Uani 1 1 d . . . . .
H8 H 1.106348 0.040874 0.310965 0.046 Uiso 1 1 calc R . . . .
C9 C 1.1091(2) 0.1800(2) 0.32582(19) 0.0390(7) Uani 1 1 d . . . . .
H9 H 1.170359 0.205293 0.334249 0.047 Uiso 1 1 calc R . . . .
C61 C 1.0084(3) -0.2270(2) 0.44296(19) 0.0416(8) Uani 1 1 d . . . . .
C18 C 0.5934(2) 0.2519(2) 0.20209(17) 0.0376(7) Uani 1 1 d . . . . .
C51 C 1.3501(3) 0.4720(3) 0.2860(2) 0.0496(9) Uani 1 1 d . . . . .
C72 C 0.3832(2) 0.0688(2) 0.41980(19) 0.0405(7) Uani 1 1 d . . . . .
H72 H 0.329632 0.059555 0.439781 0.049 Uiso 1 1 calc R . . . .
C86 C 0.6670(3) 0.5371(3) 0.0982(2) 0.0517(9) Uani 1 1 d . . . . .
H86 H 0.651873 0.580682 0.074090 0.062 Uiso 1 1 calc R . . . .
C93 C 0.6763(3) 0.6601(2) 0.2167(2) 0.0460(8) Uani 1 1 d . . . . .
C65 C 1.0321(3) -0.2710(2) 0.17417(19) 0.0461(8) Uani 1 1 d . . . . .
C79 C 0.3977(2) 0.2399(2) 0.4817(2) 0.0427(8) Uani 1 1 d . . . . .
C71 C 0.4100(2) -0.0066(2) 0.37532(19) 0.0397(7) Uani 1 1 d . . . . .
C76 C 0.3840(3) -0.1732(3) 0.3031(3) 0.0611(11) Uani 1 1 d . . . . .
H76A H 0.385069 -0.152501 0.259661 0.092 Uiso 1 1 calc GR . . . .
H76B H 0.343683 -0.230902 0.293831 0.092 Uiso 1 1 calc GR . . . .
H76C H 0.444000 -0.181032 0.319824 0.092 Uiso 1 1 calc GR . . . .
C84 C 0.7003(3) 0.3860(3) 0.0952(2) 0.0499(9) Uani 1 1 d . . . . .
H84 H 0.708033 0.327967 0.069627 0.060 Uiso 1 1 calc R . . . .
C13 C 0.9766(2) 0.4492(2) 0.2881(2) 0.0440(8) Uani 1 1 d . . . . .
H13 H 1.026041 0.496660 0.302913 0.053 Uiso 1 1 calc R . . . .
C75 C 0.3507(3) -0.1012(3) 0.3606(2) 0.0513(9) Uani 1 1 d . . . . .
C14 C 0.8985(3) 0.4517(2) 0.2490(2) 0.0462(8) Uani 1 1 d . . . . .
H14 H 0.884978 0.500175 0.229799 0.055 Uiso 1 1 calc R . . . .
C21 C 0.4546(3) 0.2372(3) 0.1415(2) 0.0462(8) Uani 1 1 d . . . . .
C50 C 1.3341(3) 0.5330(3) 0.5696(2) 0.0601(11) Uani 1 1 d . . . . .
H50A H 1.325794 0.469789 0.572470 0.090 Uiso 1 1 calc GR . . . .
H50B H 1.347778 0.572696 0.617191 0.090 Uiso 1 1 calc GR . . . .
H50C H 1.383392 0.544017 0.542708 0.090 Uiso 1 1 calc GR . . . .
C22 C 0.4173(3) 0.1859(3) 0.1891(2) 0.0475(8) Uani 1 1 d . . . . .
C63 C 1.0856(3) -0.1618(3) 0.4952(2) 0.0554(10) Uani 1 1 d . . . . .
H63A H 1.141342 -0.164047 0.474651 0.083 Uiso 1 1 calc GR . . . .
H63B H 1.091366 -0.180429 0.539539 0.083 Uiso 1 1 calc GR . . . .
H63C H 1.072488 -0.100007 0.504284 0.083 Uiso 1 1 calc GR . . . .
C64 C 1.0300(3) -0.3254(3) 0.4299(2) 0.0522(9) Uani 1 1 d . . . . .
H64A H 0.984206 -0.366364 0.394519 0.078 Uiso 1 1 calc GR . . . .
H64B H 1.031111 -0.344759 0.473994 0.078 Uiso 1 1 calc GR . . . .
H64C H 1.088146 -0.326829 0.413076 0.078 Uiso 1 1 calc GR . . . .
C26 C 0.3969(3) 0.2490(3) 0.0827(2) 0.0514(9) Uani 1 1 d . . . . .
H26 H 0.420285 0.281455 0.051100 0.062 Uiso 1 1 calc R . . . .
C27 C 0.2371(3) 0.2186(3) 0.0123(2) 0.0570(10) Uani 1 1 d . . . . .
H27 H 0.263149 0.250042 -0.022085 0.068 Uiso 1 1 calc R . . . .
C49 C 1.2599(3) 0.6556(2) 0.5326(2) 0.0510(9) Uani 1 1 d . . . . .
H49A H 1.310118 0.669988 0.507453 0.076 Uiso 1 1 calc GR . . . .
H49B H 1.271694 0.692225 0.581247 0.076 Uiso 1 1 calc GR . . . .
H49C H 1.205693 0.668901 0.509210 0.076 Uiso 1 1 calc GR . . . .
C85 C 0.6723(3) 0.4491(3) 0.0583(2) 0.0561(10) Uani 1 1 d . . . . .
C78 C 0.2525(3) -0.0939(3) 0.3334(3) 0.0685(13) Uani 1 1 d . . . . .
H78A H 0.230211 -0.049102 0.368558 0.103 Uiso 1 1 calc GR . . . .
H78B H 0.214571 -0.152789 0.325713 0.103 Uiso 1 1 calc GR . . . .
H78C H 0.251634 -0.075233 0.289086 0.103 Uiso 1 1 calc GR . . . .
C23 C 0.3217(3) 0.1529(3) 0.1787(2) 0.0551(10) Uani 1 1 d . . . . .
H23 H 0.295908 0.122529 0.210554 0.066 Uiso 1 1 calc R . . . .
C25 C 0.3074(3) 0.2127(3) 0.0729(2) 0.0532(9) Uani 1 1 d . . . . .
C77 C 0.3508(3) -0.1331(3) 0.4304(3) 0.0655(12) Uani 1 1 d . . . . .
H77A H 0.412139 -0.133334 0.449588 0.098 Uiso 1 1 calc GR . . . .
H77B H 0.316779 -0.194259 0.420714 0.098 Uiso 1 1 calc GR . . . .
H77C H 0.323565 -0.091814 0.464549 0.098 Uiso 1 1 calc GR . . . .
C53 C 1.4404(3) 0.4494(3) 0.3155(2) 0.0607(11) Uani 1 1 d . . . . .
H53A H 1.458235 0.485489 0.363956 0.091 Uiso 1 1 calc GR . . . .
H53B H 1.486073 0.463557 0.286246 0.091 Uiso 1 1 calc GR . . . .
H53C H 1.433333 0.385063 0.314705 0.091 Uiso 1 1 calc GR . . . .
C52 C 1.3605(3) 0.5746(3) 0.2847(3) 0.0638(11) Uani 1 1 d . . . . .
H52A H 1.302969 0.588397 0.267881 0.096 Uiso 1 1 calc GR . . . .
H52B H 1.403803 0.586912 0.252997 0.096 Uiso 1 1 calc GR . . . .
H52C H 1.381359 0.612424 0.332212 0.096 Uiso 1 1 calc GR . . . .
C29 C 0.1366(4) 0.3456(4) 0.0378(3) 0.0830(18) Uani 1 1 d . . . . .
H29 H 0.162822 0.375538 0.005882 0.100 Uiso 1 1 calc R . . . .
C39 C 0.1922(3) 0.1193(3) -0.0220(2) 0.0605(11) Uani 1 1 d . . . . .
C48 C 1.1708(3) 0.5325(3) 0.5754(2) 0.0622(11) Uani 1 1 d . . . . .
H48A H 1.114790 0.541267 0.551524 0.093 Uiso 1 1 calc GR . . . .
H48B H 1.183276 0.573585 0.622435 0.093 Uiso 1 1 calc GR . . . .
H48C H 1.165982 0.469914 0.579424 0.093 Uiso 1 1 calc GR . . . .
C62 C 0.9192(3) -0.2276(3) 0.4761(2) 0.0620(11) Uani 1 1 d . . . . .
H62A H 0.905231 -0.166123 0.487859 0.093 Uiso 1 1 calc GR . . . .
H62B H 0.925588 -0.249489 0.518938 0.093 Uiso 1 1 calc GR . . . .
H62C H 0.871100 -0.267416 0.442281 0.093 Uiso 1 1 calc GR . . . .
C40 C 0.1883(3) 0.0736(3) -0.0939(2) 0.0662(12) Uani 1 1 d . . . . .
H40 H 0.213109 0.104018 -0.126072 0.079 Uiso 1 1 calc R . . . .
C24 C 0.2689(3) 0.1662(3) 0.1222(2) 0.0581(10) Uani 1 1 d . . . . .
C54 C 1.3224(3) 0.4135(3) 0.2106(2) 0.0640(12) Uani 1 1 d . . . . .
H54A H 1.310847 0.349692 0.211391 0.096 Uiso 1 1 calc GR . . . .
H54B H 1.370245 0.423116 0.182046 0.096 Uiso 1 1 calc GR . . . .
H54C H 1.268292 0.430429 0.190131 0.096 Uiso 1 1 calc GR . . . .
C28 C 0.1648(3) 0.2657(4) 0.0490(2) 0.0658(12) Uani 1 1 d . . . . .
C33 C 0.1277(3) 0.2220(4) 0.0969(2) 0.0701(13) Uani 1 1 d . . . . .
C35 C 0.1543(3) 0.0747(4) 0.0262(3) 0.0650(12) Uani 1 1 d . . . . .
C89 C 0.6490(5) 0.4181(3) -0.0247(2) 0.0763(15) Uani 1 1 d . . . . .
C92 C 0.6168(5) 0.4944(4) -0.0558(2) 0.0808(17) Uani 1 1 d . . . . .
H92A H 0.564331 0.512027 -0.034713 0.121 Uiso 1 1 calc GR . . . .
H92B H 0.601365 0.472171 -0.106853 0.121 Uiso 1 1 calc GR . . . .
H92C H 0.664353 0.546782 -0.045221 0.121 Uiso 1 1 calc GR . . . .
C34 C 0.1658(3) 0.1356(4) 0.1034(2) 0.0679(12) Uani 1 1 d . . . . .
H34 H 0.138212 0.104601 0.137369 0.081 Uiso 1 1 calc R . . . .
C38 C 0.1473(4) -0.0171(4) -0.1168(3) 0.0832(16) Uani 1 1 d . . . . .
H38 H 0.144574 -0.048615 -0.164623 0.100 Uiso 1 1 calc R . . . .
C91 C 0.5700(5) 0.3356(4) -0.0443(3) 0.094(2) Uani 1 1 d . . . . .
H91A H 0.587817 0.285750 -0.026075 0.141 Uiso 1 1 calc GR . . . .
H91B H 0.555292 0.315746 -0.095536 0.141 Uiso 1 1 calc GR . . . .
H91C H 0.517778 0.354200 -0.023324 0.141 Uiso 1 1 calc GR . . . .
C103 C 0.5802(7) 0.9610(7) 0.1298(8) 0.195(6) Uani 1 1 d . . . . .
H10A H 0.606441 1.017647 0.119879 0.293 Uiso 1 1 calc GR . . . .
H10B H 0.614034 0.913261 0.111126 0.293 Uiso 1 1 calc GR . . . .
H10C H 0.581832 0.969052 0.180732 0.293 Uiso 1 1 calc GR . . . .
C36 C 0.1119(3) -0.0157(4) 0.0041(3) 0.0783(15) Uani 1 1 d . . . . .
H36 H 0.085457 -0.045437 0.036092 0.094 Uiso 1 1 calc R . . . .
C37 C 0.1100(4) -0.0614(4) -0.0679(4) 0.0928(19) Uani 1 1 d . . . . .
H37 H 0.083130 -0.123011 -0.083521 0.111 Uiso 1 1 calc R . . . .
C96 C 0.7532(5) 0.6890(3) 0.2808(3) 0.094(2) Uani 1 1 d . . . . .
H96A H 0.746499 0.646138 0.310521 0.141 Uiso 1 1 calc GR . . . .
H96B H 0.749698 0.749711 0.308611 0.141 Uiso 1 1 calc GR . . . .
H96C H 0.810929 0.689197 0.263185 0.141 Uiso 1 1 calc GR . . . .
C94 C 0.5887(4) 0.6560(4) 0.2423(4) 0.0895(17) Uani 1 1 d . . . . .
H94A H 0.543568 0.660351 0.205120 0.134 Uiso 1 1 calc GR . . . .
H94B H 0.590893 0.706352 0.283581 0.134 Uiso 1 1 calc GR . . . .
H94C H 0.573558 0.598708 0.255347 0.134 Uiso 1 1 calc GR . . . .
C90 C 0.7282(5) 0.3890(5) -0.0577(3) 0.100(2) Uani 1 1 d . . . . .
H90A H 0.778624 0.438687 -0.043673 0.149 Uiso 1 1 calc GR . . . .
H90B H 0.713789 0.372660 -0.109071 0.149 Uiso 1 1 calc GR . . . .
H90C H 0.743852 0.336580 -0.042012 0.149 Uiso 1 1 calc GR . . . .
C32 C 0.0598(4) 0.2581(5) 0.1348(3) 0.091(2) Uani 1 1 d . . . . .
H32 H 0.034606 0.229889 0.168126 0.109 Uiso 1 1 calc R . . . .
C31 C 0.0314(5) 0.3365(7) 0.1216(4) 0.115(3) Uani 1 1 d . . . . .
H31 H -0.014643 0.359778 0.145433 0.138 Uiso 1 1 calc R . . . .
C95 C 0.6946(6) 0.7317(4) 0.1750(4) 0.106(2) Uani 1 1 d . . . . .
H95A H 0.753916 0.731321 0.160182 0.159 Uiso 1 1 calc GR . . . .
H95B H 0.691546 0.791352 0.204686 0.159 Uiso 1 1 calc GR . . . .
H95C H 0.649908 0.718075 0.133344 0.159 Uiso 1 1 calc GR . . . .
C67 C 1.0310(8) -0.2145(8) 0.1119(5) 0.048(2) Uani 0.510(14) 1 d . . P A 1
H67A H 0.970216 -0.204650 0.099610 0.072 Uiso 0.510(14) 1 calc GR . P A 1
H67B H 1.051804 -0.249474 0.070170 0.072 Uiso 0.510(14) 1 calc GR . P A 1
H67C H 1.070165 -0.156104 0.129234 0.072 Uiso 0.510(14) 1 calc GR . P A 1
C68 C 0.9699(10) -0.3583(7) 0.1458(6) 0.060(3) Uani 0.510(14) 1 d . . P A 1
H68A H 0.969665 -0.393815 0.181152 0.090 Uiso 0.510(14) 1 calc GR . P A 1
H68B H 0.989578 -0.392219 0.103076 0.090 Uiso 0.510(14) 1 calc GR . P A 1
H68C H 0.909822 -0.346013 0.134648 0.090 Uiso 0.510(14) 1 calc GR . P A 1
C30 C 0.0686(5) 0.3804(5) 0.0749(4) 0.115(3) Uani 1 1 d . . . . .
H30 H 0.048857 0.433617 0.067594 0.137 Uiso 1 1 calc R . . . .
C82A C 0.3151(4) 0.2576(4) 0.4441(4) 0.0406(17) Uani 0.513(7) 1 d . . P B 2
H82A H 0.328635 0.273808 0.400523 0.061 Uiso 0.513(7) 1 calc GR . P B 2
H82B H 0.292731 0.307379 0.474288 0.061 Uiso 0.513(7) 1 calc GR . P B 2
H82C H 0.269915 0.203111 0.432857 0.061 Uiso 0.513(7) 1 calc GR . P B 2
C80A C 0.3768(6) 0.2197(6) 0.5548(4) 0.052(2) Uani 0.513(7) 1 d . . P B 2
H80A H 0.329653 0.167069 0.546058 0.078 Uiso 0.513(7) 1 calc GR . P B 2
H80B H 0.357248 0.272256 0.583899 0.078 Uiso 0.513(7) 1 calc GR . P B 2
H80C H 0.430575 0.207173 0.579255 0.078 Uiso 0.513(7) 1 calc GR . P B 2
C82 C 0.3830(6) 0.3042(6) 0.4298(5) 0.056(2) Uani 0.487(7) 1 d . . P B 1
H82D H 0.440778 0.329606 0.418928 0.084 Uiso 0.487(7) 1 calc GR . P B 1
H82E H 0.353107 0.353285 0.452508 0.084 Uiso 0.487(7) 1 calc GR . P B 1
H82F H 0.346274 0.268978 0.386197 0.084 Uiso 0.487(7) 1 calc GR . P B 1
C80 C 0.3047(6) 0.2126(7) 0.5035(5) 0.058(2) Uani 0.487(7) 1 d . . P B 1
H80D H 0.262762 0.182155 0.461343 0.087 Uiso 0.487(7) 1 calc GR . P B 1
H80E H 0.283423 0.266798 0.528375 0.087 Uiso 0.487(7) 1 calc GR . P B 1
H80F H 0.309374 0.171572 0.534515 0.087 Uiso 0.487(7) 1 calc GR . P B 1
C66 C 1.1317(7) -0.2892(10) 0.1834(4) 0.069(4) Uani 0.510(14) 1 d . . P A 1
H66A H 1.172588 -0.231673 0.194300 0.103 Uiso 0.510(14) 1 calc GR . P A 1
H66B H 1.143908 -0.328264 0.139732 0.103 Uiso 0.510(14) 1 calc GR . P A 1
H66C H 1.139975 -0.318910 0.221976 0.103 Uiso 0.510(14) 1 calc GR . P A 1
C100 C 0.4817(6) 0.9338(5) 0.0940(4) 0.106(2) Uani 1 1 d . . . . .
C101 C 0.3613(10) 0.8772(6) -0.0083(6) 0.159(5) Uani 1 1 d . . . . .
H101 H 0.343882 0.859295 -0.057692 0.191 Uiso 1 1 calc R . . . .
C98 C 0.3251(7) 0.9152(7) 0.1054(6) 0.157(4) Uani 1 1 d . . . . .
H98 H 0.280912 0.924028 0.135897 0.188 Uiso 1 1 calc R . . . .
C99 C 0.4154(6) 0.9409(5) 0.1367(4) 0.113(2) Uani 1 1 d . . . . .
H99 H 0.429737 0.962576 0.186262 0.135 Uiso 1 1 calc R . . . .
C97 C 0.2976(10) 0.8808(8) 0.0389(7) 0.175(5) Uani 1 1 d . . . . .
H97 H 0.236465 0.858783 0.022731 0.210 Uiso 1 1 calc R . . . .
C102 C 0.4573(9) 0.9025(6) 0.0217(5) 0.150(4) Uani 1 1 d . . . . .
H102 H 0.501890 0.897113 -0.008786 0.179 Uiso 1 1 calc R . . . .
C81A C 0.4699(5) 0.3293(5) 0.5027(4) 0.047(2) Uani 0.513(7) 1 d . . P B 2
H81A H 0.526062 0.315878 0.522695 0.071 Uiso 0.513(7) 1 calc GR . P B 2
H81B H 0.448966 0.375457 0.537663 0.071 Uiso 0.513(7) 1 calc GR . P B 2
H81C H 0.479116 0.351599 0.460787 0.071 Uiso 0.513(7) 1 calc GR . P B 2
C81 C 0.4634(6) 0.2849(7) 0.5434(5) 0.059(2) Uani 0.487(7) 1 d . . P B 1
H81D H 0.471087 0.243009 0.573258 0.088 Uiso 0.487(7) 1 calc GR . P B 1
H81E H 0.442537 0.338235 0.570286 0.088 Uiso 0.487(7) 1 calc GR . P B 1
H81F H 0.520401 0.303557 0.527822 0.088 Uiso 0.487(7) 1 calc GR . P B 1
C66A C 1.0766(18) -0.2156(10) 0.1363(10) 0.109(8) Uani 0.490(14) 1 d . . P A 2
H66D H 1.041419 -0.168926 0.129773 0.164 Uiso 0.490(14) 1 calc GR . P A 2
H66E H 1.084353 -0.252422 0.090229 0.164 Uiso 0.490(14) 1 calc GR . P A 2
H66F H 1.134922 -0.186965 0.162473 0.164 Uiso 0.490(14) 1 calc GR . P A 2
C67A C 1.0848(8) -0.3502(7) 0.1901(5) 0.059(3) Uani 0.490(14) 1 d . . P A 2
H67D H 1.139548 -0.322975 0.222137 0.088 Uiso 0.490(14) 1 calc GR . P A 2
H67E H 1.099616 -0.385711 0.145903 0.088 Uiso 0.490(14) 1 calc GR . P A 2
H67F H 1.046941 -0.389690 0.211869 0.088 Uiso 0.490(14) 1 calc GR . P A 2
C68A C 0.9389(11) -0.3285(14) 0.1352(8) 0.095(6) Uani 0.490(14) 1 d . . P A 2
H68D H 0.909924 -0.359574 0.167352 0.142 Uiso 0.490(14) 1 calc GR . P A 2
H68E H 0.948663 -0.373199 0.093584 0.142 Uiso 0.490(14) 1 calc GR . P A 2
H68F H 0.900737 -0.288074 0.120785 0.142 Uiso 0.490(14) 1 calc GR . 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 1.908(2) . ?
Ni1 N3 1.905(2) . ?
Ni1 N4 1.914(3) . ?
Ni1 N2 1.908(3) . ?
N1 C2 1.378(4) . ?
N1 C5 1.385(4) . ?
N3 C12 1.387(4) . ?
N3 C15 1.376(4) . ?
N4 C20 1.382(4) . ?
N4 C17 1.392(4) . ?
N2 C7 1.380(4) . ?
N2 C10 1.377(4) . ?
N6 C19 1.325(5) . ?
N6 C22 1.356(5) . ?
N5 C18 1.329(4) . ?
N5 C21 1.353(5) . ?
C2 C1 1.401(4) . ?
C2 C3 1.433(4) . ?
C5 C6 1.391(5) . ?
C5 C4 1.425(4) . ?
C6 C7 1.394(4) . ?
C6 C55 1.496(4) . ?
C60 C59 1.400(4) . ?
C60 C55 1.384(5) . ?
C1 C20 1.383(4) . ?
C1 C69 1.499(4) . ?
C59 C58 1.391(5) . ?
C59 C61 1.533(5) . ?
C11 C10 1.391(4) . ?
C11 C12 1.387(5) . ?
C11 C41 1.497(4) . ?
C7 C8 1.433(5) . ?
C10 C9 1.427(5) . ?
C12 C13 1.426(4) . ?
C20 C19 1.453(4) . ?
C69 C74 1.392(5) . ?
C69 C70 1.393(4) . ?
C74 C73 1.390(5) . ?
C58 C57 1.386(5) . ?
C17 C16 1.378(5) . ?
C17 C18 1.453(5) . ?
C41 C42 1.375(5) . ?
C41 C46 1.388(5) . ?
C57 C56 1.397(4) . ?
C57 C65 1.542(5) . ?
C88 C83 1.396(5) . ?
C88 C87 1.385(5) . ?
C55 C56 1.402(5) . ?
C15 C16 1.400(5) . ?
C15 C14 1.431(5) . ?
C42 C43 1.399(5) . ?
C19 C18 1.411(5) . ?
C3 C4 1.346(5) . ?
C83 C16 1.499(4) . ?
C83 C84 1.383(5) . ?
C43 C44 1.391(5) . ?
C43 C47 1.537(4) . ?
C44 C45 1.384(5) . ?
C73 C72 1.387(5) . ?
C73 C79 1.542(5) . ?
C87 C86 1.392(5) . ?
C87 C93 1.543(5) . ?
C45 C46 1.395(5) . ?
C45 C51 1.542(5) . ?
C70 C71 1.392(5) . ?
C47 C50 1.528(5) . ?
C47 C49 1.540(5) . ?
C47 C48 1.516(6) . ?
C8 C9 1.353(5) . ?
C61 C63 1.529(5) . ?
C61 C64 1.535(5) . ?
C61 C62 1.536(6) . ?
C51 C53 1.531(6) . ?
C51 C52 1.543(6) . ?
C51 C54 1.506(5) . ?
C72 C71 1.391(5) . ?
C86 C85 1.391(6) . ?
C93 C96 1.548(7) . ?
C93 C94 1.445(7) . ?
C93 C95 1.501(6) . ?
C65 C67 1.626(11) . ?
C65 C68 1.464(10) . ?
C65 C66 1.557(9) . ?
C65 C66A 1.378(16) . ?
C65 C67A 1.592(9) . ?
C65 C68A 1.564(16) . ?
C79 C82A 1.463(7) . ?
C79 C80A 1.560(8) . ?
C79 C82 1.568(9) . ?
C79 C80 1.524(9) . ?
C79 C81A 1.557(8) . ?
C79 C81 1.441(9) . ?
C71 C75 1.528(5) . ?
C76 C75 1.536(6) . ?
C84 C85 1.400(5) . ?
C13 C14 1.344(5) . ?
C75 C78 1.544(6) . ?
C75 C77 1.530(6) . ?
C21 C22 1.435(5) . ?
C21 C26 1.422(5) . ?
C22 C23 1.431(6) . ?
C26 C25 1.358(6) . ?
C27 C25 1.528(5) . ?
C27 C39 1.524(6) . ?
C27 C28 1.518(7) . ?
C85 C89 1.551(6) . ?
C23 C24 1.355(6) . ?
C25 C24 1.424(6) . ?
C29 C28 1.387(7) . ?
C29 C30 1.391(10) . ?
C39 C40 1.391(6) . ?
C39 C35 1.387(7) . ?
C40 C38 1.374(7) . ?
C24 C34 1.536(6) . ?
C28 C33 1.369(7) . ?
C33 C34 1.521(7) . ?
C33 C32 1.406(7) . ?
C35 C34 1.540(7) . ?
C35 C36 1.377(7) . ?
C89 C92 1.529(7) . ?
C89 C91 1.548(8) . ?
C89 C90 1.472(9) . ?
C38 C37 1.393(9) . ?
C103 C100 1.530(12) . ?
C36 C37 1.396(9) . ?
C32 C31 1.379(11) . ?
C31 C30 1.353(12) . ?
C100 C99 1.348(11) . ?
C100 C102 1.363(11) . ?
C101 C97 1.378(16) . ?
C101 C102 1.465(15) . ?
C98 C99 1.395(12) . ?
C98 C97 1.273(14) . ?

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 N4 90.31(11) . . ?
N3 Ni1 N1 175.20(11) . . ?
N3 Ni1 N4 90.51(11) . . ?
N3 Ni1 N2 89.55(11) . . ?
N2 Ni1 N1 90.06(11) . . ?
N2 Ni1 N4 174.78(11) . . ?
C2 N1 Ni1 126.0(2) . . ?
C2 N1 C5 105.6(2) . . ?
C5 N1 Ni1 128.0(2) . . ?
C12 N3 Ni1 126.2(2) . . ?
C15 N3 Ni1 127.7(2) . . ?
C15 N3 C12 105.6(3) . . ?
C20 N4 Ni1 126.3(2) . . ?
C20 N4 C17 108.6(3) . . ?
C17 N4 Ni1 124.9(2) . . ?
C7 N2 Ni1 126.6(2) . . ?
C10 N2 Ni1 127.9(2) . . ?
C10 N2 C7 105.4(3) . . ?
C19 N6 C22 114.2(3) . . ?
C18 N5 C21 113.8(3) . . ?
N1 C2 C1 124.1(3) . . ?
N1 C2 C3 109.9(3) . . ?
C1 C2 C3 125.0(3) . . ?
N1 C5 C6 124.1(3) . . ?
N1 C5 C4 109.5(3) . . ?
C6 C5 C4 126.1(3) . . ?
C5 C6 C7 121.3(3) . . ?
C5 C6 C55 119.9(3) . . ?
C7 C6 C55 118.4(3) . . ?
C55 C60 C59 120.8(3) . . ?
C2 C1 C69 120.5(3) . . ?
C20 C1 C2 120.8(3) . . ?
C20 C1 C69 118.7(3) . . ?
C60 C59 C61 118.8(3) . . ?
C58 C59 C60 117.8(3) . . ?
C58 C59 C61 123.4(3) . . ?
C10 C11 C41 120.2(3) . . ?
C12 C11 C10 120.8(3) . . ?
C12 C11 C41 118.8(3) . . ?
N2 C7 C6 124.5(3) . . ?
N2 C7 C8 110.0(3) . . ?
C6 C7 C8 124.2(3) . . ?
N2 C10 C11 124.5(3) . . ?
N2 C10 C9 110.2(3) . . ?
C11 C10 C9 125.2(3) . . ?
N3 C12 C13 109.7(3) . . ?
C11 C12 N3 124.5(3) . . ?
C11 C12 C13 124.9(3) . . ?
N4 C20 C1 125.5(3) . . ?
N4 C20 C19 108.8(3) . . ?
C1 C20 C19 125.2(3) . . ?
C74 C69 C1 117.7(3) . . ?
C74 C69 C70 119.1(3) . . ?
C70 C69 C1 123.2(3) . . ?
C73 C74 C69 121.7(3) . . ?
C57 C58 C59 123.0(3) . . ?
N4 C17 C18 108.1(3) . . ?
C16 C17 N4 124.8(3) . . ?
C16 C17 C18 126.3(3) . . ?
C42 C41 C11 119.2(3) . . ?
C42 C41 C46 120.2(3) . . ?
C46 C41 C11 120.5(3) . . ?
C58 C57 C56 118.1(3) . . ?
C58 C57 C65 121.4(3) . . ?
C56 C57 C65 120.5(3) . . ?
C87 C88 C83 121.1(3) . . ?
C60 C55 C6 121.1(3) . . ?
C60 C55 C56 120.0(3) . . ?
C56 C55 C6 118.9(3) . . ?
C57 C56 C55 120.3(3) . . ?
N3 C15 C16 124.4(3) . . ?
N3 C15 C14 109.7(3) . . ?
C16 C15 C14 125.8(3) . . ?
C41 C42 C43 121.2(3) . . ?
N6 C19 C20 129.4(3) . . ?
N6 C19 C18 123.5(3) . . ?
C18 C19 C20 106.6(3) . . ?
C4 C3 C2 106.8(3) . . ?
C88 C83 C16 119.1(3) . . ?
C84 C83 C88 119.8(3) . . ?
C84 C83 C16 121.1(3) . . ?
C42 C43 C47 122.5(3) . . ?
C44 C43 C42 117.3(3) . . ?
C44 C43 C47 120.1(3) . . ?
C3 C4 C5 107.9(3) . . ?
C45 C44 C43 122.8(3) . . ?
C74 C73 C79 121.2(3) . . ?
C72 C73 C74 117.3(3) . . ?
C72 C73 C79 121.4(3) . . ?
C17 C16 C15 121.3(3) . . ?
C17 C16 C83 121.7(3) . . ?
C15 C16 C83 116.3(3) . . ?
C88 C87 C86 117.7(3) . . ?
C88 C87 C93 120.1(3) . . ?
C86 C87 C93 122.2(3) . . ?
C44 C45 C46 118.2(3) . . ?
C44 C45 C51 119.9(3) . . ?
C46 C45 C51 121.9(3) . . ?
C71 C70 C69 120.9(3) . . ?
C41 C46 C45 120.3(3) . . ?
C43 C47 C49 108.7(3) . . ?
C50 C47 C43 110.3(3) . . ?
C50 C47 C49 108.6(3) . . ?
C48 C47 C43 112.5(3) . . ?
C48 C47 C50 107.9(4) . . ?
C48 C47 C49 108.6(3) . . ?
C9 C8 C7 106.8(3) . . ?
C8 C9 C10 107.3(3) . . ?
C59 C61 C64 112.1(3) . . ?
C59 C61 C62 109.5(3) . . ?
C63 C61 C59 109.3(3) . . ?
C63 C61 C64 108.7(3) . . ?
C63 C61 C62 110.4(3) . . ?
C64 C61 C62 106.9(3) . . ?
N5 C18 C17 129.1(3) . . ?
N5 C18 C19 123.9(3) . . ?
C19 C18 C17 106.8(3) . . ?
C45 C51 C52 106.9(3) . . ?
C53 C51 C45 110.0(3) . . ?
C53 C51 C52 110.4(3) . . ?
C54 C51 C45 112.0(3) . . ?
C54 C51 C53 108.6(4) . . ?
C54 C51 C52 108.9(4) . . ?
C73 C72 C71 123.0(3) . . ?
C85 C86 C87 122.7(3) . . ?
C87 C93 C96 108.5(3) . . ?
C94 C93 C87 107.8(3) . . ?
C94 C93 C96 110.2(5) . . ?
C94 C93 C95 113.7(5) . . ?
C95 C93 C87 112.3(4) . . ?
C95 C93 C96 104.1(5) . . ?
C57 C65 C67 112.1(5) . . ?
C57 C65 C66 110.4(4) . . ?
C57 C65 C67A 109.1(4) . . ?
C57 C65 C68A 104.1(6) . . ?
C68 C65 C57 113.0(6) . . ?
C68 C65 C67 107.3(6) . . ?
C68 C65 C66 110.1(7) . . ?
C66 C65 C67 103.6(6) . . ?
C66A C65 C57 111.8(6) . . ?
C66A C65 C67A 114.4(9) . . ?
C66A C65 C68A 115.3(12) . . ?
C68A C65 C67A 101.2(8) . . ?
C73 C79 C80A 109.8(4) . . ?
C73 C79 C82 104.5(4) . . ?
C73 C79 C81A 112.7(4) . . ?
C82A C79 C73 110.5(4) . . ?
C82A C79 C80A 109.3(5) . . ?
C82A C79 C81A 109.6(5) . . ?
C80 C79 C73 112.4(4) . . ?
C80 C79 C82 105.9(5) . . ?
C81A C79 C80A 104.8(5) . . ?
C81 C79 C73 110.1(4) . . ?
C81 C79 C82 112.2(6) . . ?
C81 C79 C80 111.5(6) . . ?
C70 C71 C75 122.9(3) . . ?
C72 C71 C70 117.9(3) . . ?
C72 C71 C75 119.2(3) . . ?
C83 C84 C85 120.6(3) . . ?
C14 C13 C12 107.3(3) . . ?
C71 C75 C76 111.8(3) . . ?
C71 C75 C78 109.3(3) . . ?
C71 C75 C77 109.3(3) . . ?
C76 C75 C78 108.0(4) . . ?
C77 C75 C76 109.5(3) . . ?
C77 C75 C78 109.0(4) . . ?
C13 C14 C15 107.6(3) . . ?
N5 C21 C22 122.4(3) . . ?
N5 C21 C26 118.2(4) . . ?
C26 C21 C22 119.4(4) . . ?
N6 C22 C21 122.1(4) . . ?
N6 C22 C23 118.9(4) . . ?
C23 C22 C21 119.0(3) . . ?
C25 C26 C21 119.5(4) . . ?
C39 C27 C25 105.2(3) . . ?
C28 C27 C25 105.5(3) . . ?
C28 C27 C39 105.9(4) . . ?
C86 C85 C84 117.9(3) . . ?
C86 C85 C89 123.3(4) . . ?
C84 C85 C89 118.9(4) . . ?
C24 C23 C22 119.7(4) . . ?
C26 C25 C27 125.8(4) . . ?
C26 C25 C24 121.4(4) . . ?
C24 C25 C27 112.7(4) . . ?
C28 C29 C30 119.3(7) . . ?
C40 C39 C27 125.9(5) . . ?
C35 C39 C27 113.5(4) . . ?
C35 C39 C40 120.7(5) . . ?
C38 C40 C39 119.4(5) . . ?
C23 C24 C25 120.8(4) . . ?
C23 C24 C34 126.4(4) . . ?
C25 C24 C34 112.7(4) . . ?
C29 C28 C27 125.7(5) . . ?
C33 C28 C27 113.6(4) . . ?
C33 C28 C29 120.7(5) . . ?
C28 C33 C34 114.5(5) . . ?
C28 C33 C32 119.7(6) . . ?
C32 C33 C34 125.8(6) . . ?
C39 C35 C34 113.5(4) . . ?
C36 C35 C39 120.9(5) . . ?
C36 C35 C34 125.6(5) . . ?
C92 C89 C85 111.8(4) . . ?
C92 C89 C91 106.8(5) . . ?
C91 C89 C85 108.9(4) . . ?
C90 C89 C85 110.3(5) . . ?
C90 C89 C92 110.0(5) . . ?
C90 C89 C91 108.9(5) . . ?
C24 C34 C35 104.0(4) . . ?
C33 C34 C24 105.5(4) . . ?
C33 C34 C35 105.2(4) . . ?
C40 C38 C37 119.5(5) . . ?
C35 C36 C37 117.9(6) . . ?
C38 C37 C36 121.7(5) . . ?
C31 C32 C33 118.5(7) . . ?
C30 C31 C32 122.0(7) . . ?
C31 C30 C29 119.8(7) . . ?
C99 C100 C103 117.9(8) . . ?
C99 C100 C102 118.4(9) . . ?
C102 C100 C103 123.7(10) . . ?
C97 C101 C102 118.0(10) . . ?
C97 C98 C99 126.0(11) . . ?
C100 C99 C98 118.9(8) . . ?
C98 C97 C101 117.9(13) . . ?
C100 C102 C101 120.3(10) . . ?

_olex2_date_sample_data_collection 2018-04-13
_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 3.378
_oxdiff_exptl_absorpt_empirical_full_min 0.484
####################################################################### 
# 
# 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_46_sq
_database_code_depnum_ccdc_archive 'CCDC 2061480'
loop_
_audit_author_name
_audit_author_address
'Jianxin Song'
;Hunan Normal University
China
;
_audit_update_record             
;
2021-02-06 deposited with the CCDC.	2021-09-01 downloaded from the CCDC.
;
_audit_creation_date             2021-02-01
_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         'C88 H96 N8 Ni'
_chemical_formula_sum            'C88 H96 N8 Ni'
_chemical_formula_weight         1324.43
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C88 H96 N8 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      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                   16.1391(3)
_cell_length_b                   16.8531(4)
_cell_length_c                   20.3578(4)
_cell_angle_alpha                111.8529(19)
_cell_angle_beta                 109.1654(17)
_cell_angle_gamma                96.7357(17)
_cell_volume                     4669.80(18)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    26293
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      72.3900
_cell_measurement_theta_min      4.4390
_shelx_estimated_absorpt_T_max   0.889
_shelx_estimated_absorpt_T_min   0.839
_exptl_absorpt_coefficient_mu    0.605
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.25268
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    0.942
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1416
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0555
_diffrn_reflns_av_unetI/netI     0.0534
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            48528
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        66.598
_diffrn_reflns_theta_max         66.598
_diffrn_reflns_theta_min         4.367
_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      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   18.00  102.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       34.7307   57.0000  -90.0000 84

#__ type_ start__ end____ width___ exp.time_
  2 omega   23.00   88.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       34.7307 -125.0000 -120.0000 65

#__ type_ start__ end____ width___ exp.time_
  3 omega    8.00  102.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       34.7307   77.0000 -150.0000 94

#__ type_ start__ end____ width___ exp.time_
  4 omega    1.00   74.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       34.7307  -99.0000  -30.0000 73

#__ type_ start__ end____ width___ exp.time_
  5 omega    8.00  102.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       34.7307   77.0000    0.0000 94

#__ type_ start__ end____ width___ exp.time_
  6 omega  -33.00   51.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       34.7307  -57.0000   90.0000 84

#__ type_ start__ end____ width___ exp.time_
  7 omega  -35.00  104.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       34.7307    0.0000 -120.0000 139

#__ type_ start__ end____ width___ exp.time_
  8 omega  -33.00   51.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       34.7307  -57.0000  -30.0000 84

#__ type_ start__ end____ width___ exp.time_
  9 omega    1.00   74.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       34.7307  -99.0000 -150.0000 73

#__ type_ start__ end____ width___ exp.time_
 10 omega  -33.00   51.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       34.7307  -57.0000 -120.0000 84

#__ type_ start__ end____ width___ exp.time_
 11 omega    1.00   74.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       34.7307  -99.0000   60.0000 73

#__ type_ start__ end____ width___ exp.time_
 12 omega   38.00  109.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      107.4557  -94.0000   30.0000 71

#__ type_ start__ end____ width___ exp.time_
 13 omega   57.00  151.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      107.4557  178.0000   60.0000 94

#__ type_ start__ end____ width___ exp.time_
 14 omega   39.00   98.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      107.4557  -45.0000 -150.0000 59

#__ type_ start__ end____ width___ exp.time_
 15 omega   38.00   91.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      107.4557  -30.0000  120.0000 53

#__ type_ start__ end____ width___ exp.time_
 16 omega   39.00   98.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      107.4557  -45.0000    0.0000 59

#__ type_ start__ end____ width___ exp.time_
 17 omega   37.00  115.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      107.4557 -111.0000    0.0000 78

#__ type_ start__ end____ width___ exp.time_
 18 omega   38.00   91.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      107.4557  -30.0000 -150.0000 53

#__ type_ start__ end____ width___ exp.time_
 19 omega   39.00   98.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      107.4557  -45.0000   60.0000 59

#__ type_ start__ end____ width___ exp.time_
 20 omega   38.00   91.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      107.4557  -30.0000   90.0000 53

#__ type_ start__ end____ width___ exp.time_
 21 omega   38.00   91.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      107.4557  -30.0000  -90.0000 53

#__ type_ start__ end____ width___ exp.time_
 22 omega   37.00  115.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      107.4557 -111.0000  120.0000 78

#__ type_ start__ end____ width___ exp.time_
 23 omega   81.00  175.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      107.4557   77.0000  150.0000 94

#__ type_ start__ end____ width___ exp.time_
 24 omega   38.00   91.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      107.4557  -30.0000  150.0000 53

#__ type_ start__ end____ width___ exp.time_
 25 omega   37.00  115.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      107.4557 -111.0000  -90.0000 78

#__ type_ start__ end____ width___ exp.time_
 26 omega   40.00  134.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      107.4557  -77.0000  120.0000 94

#__ type_ start__ end____ width___ exp.time_
 27 omega   38.00  177.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      107.4557    0.0000  -60.0000 139

#__ type_ start__ end____ width___ exp.time_
 28 omega    8.00  102.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       34.7307   77.0000   90.0000 94

#__ type_ start__ end____ width___ exp.time_
 29 omega   16.00  104.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       34.7307   38.0000    0.0000 88

#__ type_ start__ end____ width___ exp.time_
 30 omega   16.00  104.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       34.7307   38.0000   60.0000 88

#__ type_ start__ end____ width___ exp.time_
 31 omega    8.00  102.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       34.7307   77.0000  -60.0000 94

#__ type_ start__ end____ width___ exp.time_
 32 omega   -3.00   24.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       34.7307   96.0000  159.7693 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_UB_11      0.1028606000
_diffrn_orient_matrix_UB_12      0.0384544000
_diffrn_orient_matrix_UB_13      0.0258106000
_diffrn_orient_matrix_UB_21      -0.0164179000
_diffrn_orient_matrix_UB_22      0.0890931000
_diffrn_orient_matrix_UB_23      0.0024555000
_diffrn_orient_matrix_UB_31      0.0136418000
_diffrn_orient_matrix_UB_32      0.0326477000
_diffrn_orient_matrix_UB_33      0.0852556000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   '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                14225
_reflns_number_total             16484
_reflns_odcompleteness_completeness 99.96
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_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    ?
_refine_diff_density_max         0.987
_refine_diff_density_min         -0.587
_refine_diff_density_rms         0.071
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     969
_refine_ls_number_reflns         16484
_refine_ls_number_restraints     413
_refine_ls_R_factor_all          0.0800
_refine_ls_R_factor_gt           0.0723
_refine_ls_restrained_S_all      1.073
_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)+(0.1045P)²+5.2289P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1992
_refine_ls_wR_factor_ref         0.2067
_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. 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
3. Uiso/Uaniso restraints and constraints
Uanis(C71) \\sim Ueq, Uanis(C72) \\sim Ueq, Uanis(C73) \\sim Ueq, Uanis(C74)
\\sim Ueq, Uanis(C73A) \\sim Ueq, Uanis(C72A) \\sim Ueq, Uanis(C74A) \\sim Ueq,
Uanis(C71A) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(C85) \\sim Ueq, Uanis(C87) \\sim Ueq, Uanis(C86) \\sim Ueq, Uanis(C88)
\\sim Ueq, Uanis(C87A) \\sim Ueq, Uanis(C86A) \\sim Ueq, Uanis(C88A) \\sim Ueq:
with sigma of 0.005 and sigma for terminal atoms of 0.01
4. Others
 Sof(C73A)=Sof(H73D)=Sof(H73E)=Sof(H73F)=Sof(C72A)=Sof(H72D)=Sof(H72E)=
 Sof(H72F)=Sof(C74A)=Sof(H74D)=Sof(H74E)=Sof(H74F)=Sof(C71A)=1-FVAR(1)
 Sof(C71)=Sof(C72)=Sof(H72A)=Sof(H72B)=Sof(H72C)=Sof(C73)=Sof(H73A)=Sof(H73B)=
 Sof(H73C)=Sof(C74)=Sof(H74A)=Sof(H74B)=Sof(H74C)=FVAR(1)
 Sof(C87A)=Sof(H87D)=Sof(H87E)=Sof(H87F)=Sof(C86A)=Sof(H86D)=Sof(H86E)=
 Sof(H86F)=Sof(C88A)=Sof(H88D)=Sof(H88E)=Sof(H88F)=1-FVAR(2)
 Sof(C87)=Sof(H87A)=Sof(H87B)=Sof(H87C)=Sof(C86)=Sof(H86A)=Sof(H86B)=Sof(H86C)=
 Sof(C88)=Sof(H88A)=Sof(H88B)=Sof(H88C)=FVAR(2)
5.a Aromatic/amide H refined with riding coordinates:
 C48(H48), C76(H76), C34(H34), C3(H3), C50(H50), C80(H80), C4(H4), C62(H62),
 C52(H52), C38(H38), C36(H36), C14(H14), C78(H78), C66(H66), C13(H13), C22(H22),
  C64(H64), C25(H25), C29(H29), C23(H23), C24(H24), C32(H32), C30(H30), C31(H31)
5.b Idealised Me refined as rotating group:
 C56(H56A,H56B,H56C), C55(H55A,H55B,H55C), C54(H54A,H54B,H54C), C45(H45A,H45B,
 H45C), C60(H60A,H60B,H60C), C46(H46A,H46B,H46C), C44(H44A,H44B,H44C), C59(H59A,
 H59B,H59C), C41(H41A,H41B,H41C), C40(H40A,H40B,H40C), C58(H58A,H58B,H58C),
 C42(H42A,H42B,H42C), C70(H70A,H70B,H70C), C84(H84A,H84B,H84C), C69(H69A,H69B,
 H69C), C87(H87A,H87B,H87C), C68(H68A,H68B,H68C), C82(H82A,H82B,H82C), C83(H83A,
 H83B,H83C), C86(H86A,H86B,H86C), C88(H88A,H88B,H88C), C72(H72A,H72B,H72C),
 C73(H73A,H73B,H73C), C74(H74A,H74B,H74C), C73A(H73D,H73E,H73F), C72A(H72D,H72E,
 H72F), C74A(H74D,H74E,H74F), C87A(H87D,H87E,H87F), C86A(H86D,H86E,H86F),
 C88A(H88D,H88E,H88F)
;
_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
Ni1 Ni 0.50795(3) 0.26588(3) 0.26082(2) 0.01467(12) Uani 1 1 d . U . . .
N3 N 0.53895(14) 0.20353(14) 0.32156(12) 0.0160(4) Uani 1 1 d . U . . .
N1 N 0.47779(14) 0.33034(14) 0.20144(12) 0.0170(4) Uani 1 1 d . U . . .
N4 N 0.40501(15) 0.28254(15) 0.28746(12) 0.0182(5) Uani 1 1 d . U . . .
N2 N 0.60777(15) 0.24405(14) 0.23074(12) 0.0167(4) Uani 1 1 d . U . . .
N5 N 0.23157(15) 0.23370(16) 0.35257(13) 0.0218(5) Uani 1 1 d . U . . .
N7 N 0.72825(16) 0.21659(16) 0.10669(13) 0.0219(5) Uani 1 1 d . U . . .
N6 N 0.23855(16) 0.39324(16) 0.33021(14) 0.0254(5) Uani 1 1 d . U . . .
N8 N 0.82688(15) 0.20448(16) 0.24720(13) 0.0216(5) Uani 1 1 d . U . . .
C5 C 0.48090(18) 0.15822(17) 0.34064(14) 0.0166(5) Uani 1 1 d . U . . .
C2 C 0.62234(17) 0.18977(17) 0.35229(14) 0.0158(5) Uani 1 1 d . U . . .
C15 C 0.50031(18) 0.32428(17) 0.14053(15) 0.0176(5) Uani 1 1 d . U . . .
C6 C 0.39099(18) 0.16197(17) 0.32707(14) 0.0164(5) Uani 1 1 d . U . . .
C1 C 0.69606(17) 0.20596(17) 0.33311(14) 0.0161(5) Uani 1 1 d . U . . .
C7 C 0.36101(17) 0.22813(17) 0.30989(14) 0.0153(5) Uani 1 1 d . U . . .
C48 C 0.33879(17) 0.09786(17) 0.40526(15) 0.0171(5) Uani 1 1 d . U . . .
H48 H 0.384550 0.142695 0.450247 0.020 Uiso 1 1 calc R . . . .
C10 C 0.36188(18) 0.34843(18) 0.28645(15) 0.0178(5) Uani 1 1 d . U . . .
C47 C 0.32918(18) 0.09597(17) 0.33466(15) 0.0174(5) Uani 1 1 d . U . . .
C16 C 0.55848(17) 0.27653(17) 0.11749(15) 0.0171(5) Uani 1 1 d . U . . .
C76 C 0.83580(18) 0.24548(18) 0.45242(15) 0.0195(5) Uani 1 1 d . U . . .
H76 H 0.821746 0.297895 0.475976 0.023 Uiso 1 1 calc R . . . .
C12 C 0.42507(18) 0.38879(17) 0.20739(15) 0.0183(5) Uani 1 1 d . U . . .
C75 C 0.78111(17) 0.18718(18) 0.37518(15) 0.0172(5) Uani 1 1 d . U . . .
C61 C 0.32067(18) 0.46987(18) 0.24953(15) 0.0184(5) Uani 1 1 d . U . . .
C20 C 0.68500(17) 0.22554(17) 0.27068(14) 0.0164(5) Uani 1 1 d . U . . .
C34 C 0.61569(17) 0.34141(18) 0.04326(15) 0.0179(5) Uani 1 1 d . U . . .
H34 H 0.639020 0.395855 0.086872 0.022 Uiso 1 1 calc R . . . .
C3 C 0.61656(18) 0.13723(17) 0.39325(14) 0.0179(5) Uani 1 1 d . U . . .
H3 H 0.664415 0.121716 0.421593 0.021 Uiso 1 1 calc R . . . .
C17 C 0.61352(17) 0.24462(16) 0.16492(14) 0.0161(5) Uani 1 1 d . U . . .
C33 C 0.56903(17) 0.26867(18) 0.04532(15) 0.0174(5) Uani 1 1 d . U . . .
C50 C 0.21385(17) -0.03231(18) 0.34206(15) 0.0187(5) Uani 1 1 d . U . . .
H50 H 0.175295 -0.075535 0.344677 0.022 Uiso 1 1 calc R . . . .
C80 C 0.80202(17) 0.10907(18) 0.34004(15) 0.0177(5) Uani 1 1 d . U . . .
H80 H 0.765082 0.070151 0.288775 0.021 Uiso 1 1 calc R . . . .
C35 C 0.62840(18) 0.33468(18) -0.02280(15) 0.0191(5) Uani 1 1 d . U . . .
C8 C 0.28782(18) 0.26220(18) 0.32611(15) 0.0182(5) Uani 1 1 d . U . . .
C49 C 0.28173(17) 0.03441(17) 0.41051(15) 0.0174(5) Uani 1 1 d . U . . .
C4 C 0.52845(18) 0.11469(17) 0.38276(15) 0.0178(5) Uani 1 1 d . U . . .
H4 H 0.503524 0.077707 0.399812 0.021 Uiso 1 1 calc R . . . .
C77 C 0.91128(19) 0.22594(19) 0.49462(16) 0.0220(6) Uani 1 1 d . U . . .
C11 C 0.37365(18) 0.40314(18) 0.25187(15) 0.0184(5) Uani 1 1 d . U . . .
C53 C 0.29588(18) 0.03961(18) 0.49050(15) 0.0205(6) Uani 1 1 d . U . . .
C62 C 0.36374(19) 0.55940(18) 0.29452(15) 0.0210(6) Uani 1 1 d . U . . .
H62 H 0.424576 0.577477 0.328738 0.025 Uiso 1 1 calc R . . . .
C79 C 0.87747(18) 0.08772(18) 0.38014(15) 0.0185(5) Uani 1 1 d . U . . .
C52 C 0.26036(18) 0.02908(18) 0.26713(15) 0.0196(5) Uani 1 1 d . U . . .
H52 H 0.253404 0.028126 0.219628 0.024 Uiso 1 1 calc R . . . .
C38 C 0.53197(18) 0.18735(18) -0.02035(15) 0.0196(5) Uani 1 1 d . U . . .
H38 H 0.499628 0.138808 -0.019182 0.024 Uiso 1 1 calc R . . . .
C19 C 0.74428(18) 0.21665(17) 0.22913(15) 0.0179(5) Uani 1 1 d . U . . .
C9 C 0.29130(18) 0.34050(18) 0.31495(15) 0.0189(5) Uani 1 1 d . U . . .
C36 C 0.59195(18) 0.25270(18) -0.08718(15) 0.0209(6) Uani 1 1 d . U . . .
H36 H 0.600415 0.247121 -0.131567 0.025 Uiso 1 1 calc R . . . .
C14 C 0.46116(18) 0.38013(19) 0.10808(16) 0.0209(6) Uani 1 1 d . U . . .
H14 H 0.464841 0.386034 0.065410 0.025 Uiso 1 1 calc R . . . .
C18 C 0.69617(18) 0.22330(17) 0.16003(15) 0.0171(5) Uani 1 1 d . U . . .
C21 C 0.17650(18) 0.28683(19) 0.36867(16) 0.0223(6) Uani 1 1 d . U . . .
C51 C 0.20210(18) -0.03607(18) 0.26967(15) 0.0201(6) Uani 1 1 d . U . . .
C43 C 0.68179(19) 0.41736(19) -0.02133(16) 0.0229(6) Uani 1 1 d . U . . .
C78 C 0.92988(18) 0.14687(18) 0.45717(16) 0.0207(6) Uani 1 1 d . U . . .
H78 H 0.979641 0.132897 0.484901 0.025 Uiso 1 1 calc R . . . .
C66 C 0.22960(19) 0.44273(19) 0.19892(17) 0.0229(6) Uani 1 1 d . U . . .
H66 H 0.200970 0.382395 0.168295 0.027 Uiso 1 1 calc R . . . .
C37 C 0.54280(19) 0.17799(19) -0.08760(15) 0.0221(6) Uani 1 1 d . U . . .
C65 C 0.18046(19) 0.50395(19) 0.19315(16) 0.0224(6) Uani 1 1 d . U . . .
C13 C 0.41784(19) 0.42265(19) 0.15126(16) 0.0223(6) Uani 1 1 d . U . . .
H13 H 0.388839 0.465703 0.145644 0.027 Uiso 1 1 calc R . . . .
C22 C 0.1140(2) 0.2631(2) 0.39777(17) 0.0281(6) Uani 1 1 d . U . . .
H22 H 0.112530 0.213086 0.407073 0.034 Uiso 1 1 calc R . . . .
C26 C 0.1794(2) 0.3651(2) 0.35688(17) 0.0253(6) Uani 1 1 d . U . . .
C85 C 0.89970(19) 0.00081(19) 0.34030(16) 0.0240(6) Uani 1 1 d . U . . .
C56 C 0.22603(19) -0.03376(19) 0.48667(16) 0.0242(6) Uani 1 1 d . U . . .
H56A H 0.165613 -0.030007 0.462232 0.036 Uiso 1 1 calc GR . . . .
H56B H 0.236722 -0.026463 0.538101 0.036 Uiso 1 1 calc GR . . . .
H56C H 0.231999 -0.090755 0.457290 0.036 Uiso 1 1 calc GR . . . .
C39 C 0.5042(2) 0.0898(2) -0.16108(17) 0.0278(6) Uani 1 1 d . U . . .
C55 C 0.2888(2) 0.1299(2) 0.54149(17) 0.0274(6) Uani 1 1 d . U . . .
H55A H 0.334104 0.176587 0.546423 0.041 Uiso 1 1 calc GR . . . .
H55B H 0.298486 0.133518 0.591746 0.041 Uiso 1 1 calc GR . . . .
H55C H 0.229234 0.136266 0.518209 0.041 Uiso 1 1 calc GR . . . .
C27 C 0.86118(19) 0.19638(19) 0.19296(16) 0.0235(6) Uani 1 1 d . U . . .
C64 C 0.22568(19) 0.59320(19) 0.23896(16) 0.0238(6) Uani 1 1 d . U . . .
H64 H 0.193535 0.634959 0.235950 0.029 Uiso 1 1 calc R . . . .
C54 C 0.39091(19) 0.0288(2) 0.52720(16) 0.0250(6) Uani 1 1 d . U . . .
H54A H 0.394577 -0.028242 0.495426 0.037 Uiso 1 1 calc GR . . . .
H54B H 0.401224 0.033176 0.577778 0.037 Uiso 1 1 calc GR . . . .
H54C H 0.436354 0.074719 0.531329 0.037 Uiso 1 1 calc GR . . . .
C28 C 0.8117(2) 0.2019(2) 0.12264(17) 0.0250(6) Uani 1 1 d . U . . .
C63 C 0.3174(2) 0.6230(2) 0.28944(16) 0.0267(6) Uani 1 1 d . U . . .
C25 C 0.1191(2) 0.4163(2) 0.37374(18) 0.0294(7) Uani 1 1 d . U . . .
H25 H 0.121000 0.467908 0.366880 0.035 Uiso 1 1 calc R . . . .
C29 C 0.8509(2) 0.1914(2) 0.06827(19) 0.0333(7) Uani 1 1 d . U . . .
H29 H 0.819166 0.194732 0.022536 0.040 Uiso 1 1 calc R . . . .
C57 C 0.1264(2) -0.1084(2) 0.19371(16) 0.0282(6) Uani 1 1 d . U . . .
C45 C 0.6322(2) 0.4902(2) -0.00537(17) 0.0265(6) Uani 1 1 d . U . . .
H45A H 0.572550 0.469836 -0.046285 0.040 Uiso 1 1 calc GR . . . .
H45B H 0.666317 0.542737 -0.002734 0.040 Uiso 1 1 calc GR . . . .
H45C H 0.626707 0.503498 0.042908 0.040 Uiso 1 1 calc GR . . . .
C23 C 0.0557(2) 0.3133(2) 0.41230(18) 0.0316(7) Uani 1 1 d . U . . .
H23 H 0.014063 0.296568 0.430437 0.038 Uiso 1 1 calc R . . . .
C24 C 0.0585(2) 0.3903(2) 0.39994(18) 0.0327(7) Uani 1 1 d . U . . .
H24 H 0.018403 0.423751 0.409823 0.039 Uiso 1 1 calc R . . . .
C32 C 0.9481(2) 0.1810(2) 0.20511(18) 0.0316(7) Uani 1 1 d . U . . .
H32 H 0.981424 0.177681 0.250474 0.038 Uiso 1 1 calc R . . . .
C60 C 0.0740(2) -0.1793(2) 0.20602(18) 0.0350(7) Uani 1 1 d . U . . .
H60A H 0.115395 -0.207724 0.228468 0.052 Uiso 1 1 calc GR . . . .
H60B H 0.028011 -0.222726 0.157201 0.052 Uiso 1 1 calc GR . . . .
H60C H 0.045779 -0.151995 0.240140 0.052 Uiso 1 1 calc GR . . . .
C46 C 0.7775(2) 0.4505(2) 0.0429(2) 0.0365(7) Uani 1 1 d . U . . .
H46A H 0.773144 0.465120 0.091759 0.055 Uiso 1 1 calc GR . . . .
H46B H 0.811052 0.502463 0.044241 0.055 Uiso 1 1 calc GR . . . .
H46C H 0.808396 0.404887 0.033142 0.055 Uiso 1 1 calc GR . . . .
C44 C 0.6907(2) 0.3994(2) -0.09761(19) 0.0351(7) Uani 1 1 d . U . . .
H44A H 0.721712 0.354009 -0.108863 0.053 Uiso 1 1 calc GR . . . .
H44B H 0.724916 0.452870 -0.093496 0.053 Uiso 1 1 calc GR . . . .
H44C H 0.631117 0.379890 -0.138436 0.053 Uiso 1 1 calc GR . . . .
C30 C 0.9348(2) 0.1765(3) 0.0823(2) 0.0422(9) Uani 1 1 d . U . . .
H30 H 0.960115 0.169857 0.046254 0.051 Uiso 1 1 calc R . . . .
C67 C 0.0784(2) 0.4718(2) 0.13908(19) 0.0330(7) Uani 1 1 d . U . . .
C81 C 0.9719(2) 0.2885(2) 0.58038(17) 0.0308(7) Uani 1 1 d . U . . .
C31 C 0.9834(2) 0.1711(3) 0.1517(2) 0.0395(8) Uani 1 1 d . U . . .
H31 H 1.040421 0.160516 0.160668 0.047 Uiso 1 1 calc R . . . .
C59 C 0.1677(2) -0.1550(2) 0.13655(19) 0.0413(8) Uani 1 1 d . U . . .
H59A H 0.200599 -0.111750 0.127515 0.062 Uiso 1 1 calc GR . . . .
H59B H 0.119689 -0.197819 0.088574 0.062 Uiso 1 1 calc GR . . . .
H59C H 0.208469 -0.184642 0.157876 0.062 Uiso 1 1 calc GR . . . .
C41 C 0.4422(2) 0.1020(2) -0.23035(18) 0.0384(8) Uani 1 1 d . U . . .
H41A H 0.392262 0.121617 -0.220151 0.058 Uiso 1 1 calc GR . . . .
H41B H 0.418894 0.046466 -0.275986 0.058 Uiso 1 1 calc GR . . . .
H41C H 0.476612 0.145596 -0.238101 0.058 Uiso 1 1 calc GR . . . .
C40 C 0.5841(2) 0.0594(2) -0.17729(19) 0.0373(8) Uani 1 1 d . U . . .
H40A H 0.617566 0.102827 -0.185850 0.056 Uiso 1 1 calc GR . . . .
H40B H 0.561254 0.003402 -0.222439 0.056 Uiso 1 1 calc GR . . . .
H40C H 0.623604 0.052923 -0.133743 0.056 Uiso 1 1 calc GR . . . .
C58 C 0.0594(2) -0.0640(3) 0.1578(2) 0.0465(9) Uani 1 1 d . U . . .
H58A H 0.035114 -0.032599 0.193867 0.070 Uiso 1 1 calc GR . . . .
H58B H 0.010511 -0.108521 0.111393 0.070 Uiso 1 1 calc GR . . . .
H58C H 0.090523 -0.022966 0.145520 0.070 Uiso 1 1 calc GR . . . .
C42 C 0.4472(2) 0.0178(2) -0.1531(2) 0.0383(8) Uani 1 1 d . U . . .
H42A H 0.483649 0.009312 -0.109692 0.057 Uiso 1 1 calc GR . . . .
H42B H 0.426583 -0.036813 -0.199382 0.057 Uiso 1 1 calc GR . . . .
H42C H 0.395502 0.035632 -0.145373 0.057 Uiso 1 1 calc GR . . . .
C70 C 0.0433(3) 0.5474(3) 0.1257(3) 0.0611(12) Uani 1 1 d . U . . .
H70A H 0.046520 0.591385 0.173511 0.092 Uiso 1 1 calc GR . . . .
H70B H -0.018851 0.524153 0.088381 0.092 Uiso 1 1 calc GR . . . .
H70C H 0.080138 0.573939 0.106656 0.092 Uiso 1 1 calc GR . . . .
C84 C 0.9617(4) 0.3801(3) 0.6030(3) 0.0769(17) Uani 1 1 d . U . . .
H84A H 0.973839 0.402669 0.569184 0.115 Uiso 1 1 calc GR . . . .
H84B H 1.004091 0.417556 0.655316 0.115 Uiso 1 1 calc GR . . . .
H84C H 0.900657 0.379292 0.598986 0.115 Uiso 1 1 calc GR . . . .
C69 C 0.0257(2) 0.4356(3) 0.1764(2) 0.0514(10) Uani 1 1 d . U . . .
H69A H 0.045908 0.386622 0.182922 0.077 Uiso 1 1 calc GR . . . .
H69B H -0.038296 0.415671 0.143748 0.077 Uiso 1 1 calc GR . . . .
H69C H 0.036120 0.481548 0.225884 0.077 Uiso 1 1 calc GR . . . .
C87 C 0.8578(5) -0.0361(4) 0.2522(3) 0.0384(17) Uani 0.734(15) 1 d . U P A 1
H87A H 0.792557 -0.055172 0.233389 0.058 Uiso 0.734(15) 1 calc GR . P A 1
H87B H 0.879830 -0.085716 0.230254 0.058 Uiso 0.734(15) 1 calc GR . P A 1
H87C H 0.874530 0.009334 0.237619 0.058 Uiso 0.734(15) 1 calc GR . P A 1
C68 C 0.0618(3) 0.3989(3) 0.0605(2) 0.0535(10) Uani 1 1 d . U . . .
H68A H 0.099706 0.419965 0.039314 0.080 Uiso 1 1 calc GR . . . .
H68B H -0.001090 0.383195 0.026239 0.080 Uiso 1 1 calc GR . . . .
H68C H 0.076371 0.347688 0.066384 0.080 Uiso 1 1 calc GR . . . .
C82 C 0.9548(4) 0.2467(3) 0.6302(2) 0.0754(16) Uani 1 1 d . U . . .
H82A H 0.894322 0.245078 0.628133 0.113 Uiso 1 1 calc GR . . . .
H82B H 0.998394 0.281086 0.682716 0.113 Uiso 1 1 calc GR . . . .
H82C H 0.960942 0.187253 0.611650 0.113 Uiso 1 1 calc GR . . . .
C83 C 1.0747(3) 0.2982(3) 0.5953(2) 0.0593(11) Uani 1 1 d . U . . .
H83A H 1.086584 0.241243 0.584618 0.089 Uiso 1 1 calc GR . . . .
H83B H 1.111839 0.338700 0.648401 0.089 Uiso 1 1 calc GR . . . .
H83C H 1.088833 0.320728 0.562227 0.089 Uiso 1 1 calc GR . . . .
C86 C 1.0019(4) 0.0146(6) 0.3659(5) 0.060(2) Uani 0.734(15) 1 d . U P A 1
H86A H 1.026176 0.057598 0.351937 0.090 Uiso 0.734(15) 1 calc GR . P A 1
H86B H 1.014124 -0.040757 0.341076 0.090 Uiso 0.734(15) 1 calc GR . P A 1
H86C H 1.030047 0.035519 0.421020 0.090 Uiso 0.734(15) 1 calc GR . P A 1
C88 C 0.8610(8) -0.0692(5) 0.3612(6) 0.061(2) Uani 0.734(15) 1 d . U P A 1
H88A H 0.891666 -0.051004 0.415763 0.091 Uiso 0.734(15) 1 calc GR . P A 1
H88B H 0.870001 -0.125130 0.333175 0.091 Uiso 0.734(15) 1 calc GR . P A 1
H88C H 0.796941 -0.075457 0.347887 0.091 Uiso 0.734(15) 1 calc GR . P A 1
C71 C 0.3728(4) 0.7243(4) 0.3345(3) 0.0244(12) Uani 0.709(7) 1 d . U P B 1
C72 C 0.4597(3) 0.7396(3) 0.3200(3) 0.0360(12) Uani 0.709(7) 1 d . U P B 1
H72A H 0.497961 0.705710 0.337301 0.054 Uiso 0.709(7) 1 calc GR . P B 1
H72B H 0.491899 0.801569 0.347889 0.054 Uiso 0.709(7) 1 calc GR . P B 1
H72C H 0.443405 0.720966 0.265659 0.054 Uiso 0.709(7) 1 calc GR . P B 1
C73 C 0.3987(4) 0.7511(3) 0.4197(3) 0.0391(13) Uani 0.709(7) 1 d . U P B 1
H73A H 0.344474 0.742443 0.428986 0.059 Uiso 0.709(7) 1 calc GR . P B 1
H73B H 0.432653 0.812606 0.448890 0.059 Uiso 0.709(7) 1 calc GR . P B 1
H73C H 0.435456 0.715313 0.435493 0.059 Uiso 0.709(7) 1 calc GR . P B 1
C74 C 0.3175(5) 0.7832(4) 0.3113(4) 0.0468(15) Uani 0.709(7) 1 d . U P B 1
H74A H 0.295609 0.763064 0.256285 0.070 Uiso 0.709(7) 1 calc GR . P B 1
H74B H 0.355170 0.843345 0.337007 0.070 Uiso 0.709(7) 1 calc GR . P B 1
H74C H 0.266698 0.780669 0.325727 0.070 Uiso 0.709(7) 1 calc GR . P B 1
C73A C 0.2879(9) 0.7482(9) 0.3911(8) 0.050(4) Uani 0.291(7) 1 d . U P B 2
H73D H 0.231512 0.745851 0.353773 0.075 Uiso 0.291(7) 1 calc GR . P B 2
H73E H 0.317105 0.808435 0.429880 0.075 Uiso 0.291(7) 1 calc GR . P B 2
H73F H 0.275811 0.711327 0.415038 0.075 Uiso 0.291(7) 1 calc GR . P B 2
C72A C 0.4442(10) 0.7335(9) 0.4133(8) 0.042(3) Uani 0.291(7) 1 d . U P B 2
H72D H 0.439941 0.696190 0.438686 0.063 Uiso 0.291(7) 1 calc GR . P B 2
H72E H 0.463413 0.794732 0.450355 0.063 Uiso 0.291(7) 1 calc GR . P B 2
H72F H 0.487868 0.721632 0.390859 0.063 Uiso 0.291(7) 1 calc GR . P B 2
C74A C 0.3593(13) 0.7709(11) 0.3048(9) 0.053(4) Uani 0.291(7) 1 d . U P B 2
H74D H 0.408673 0.762558 0.288784 0.079 Uiso 0.291(7) 1 calc GR . P B 2
H74E H 0.370721 0.832582 0.337794 0.079 Uiso 0.291(7) 1 calc GR . P B 2
H74F H 0.303418 0.751871 0.260028 0.079 Uiso 0.291(7) 1 calc GR . P B 2
C71A C 0.3514(10) 0.7144(10) 0.3500(9) 0.030(3) Uani 0.291(7) 1 d . U P B 2
C87A C 0.9088(17) -0.0013(14) 0.2679(10) 0.045(4) Uani 0.266(15) 1 d . U P A 2
H87D H 0.855693 0.009288 0.237238 0.067 Uiso 0.266(15) 1 calc GR . P A 2
H87E H 0.914396 -0.058386 0.238364 0.067 Uiso 0.266(15) 1 calc GR . P A 2
H87F H 0.961988 0.044026 0.282127 0.067 Uiso 0.266(15) 1 calc GR . P A 2
C86A C 0.9914(14) -0.0044(13) 0.3922(13) 0.050(5) Uani 0.266(15) 1 d . U P A 2
H86D H 1.037408 0.049961 0.412169 0.076 Uiso 0.266(15) 1 calc GR . P A 2
H86E H 1.008899 -0.053213 0.362265 0.076 Uiso 0.266(15) 1 calc GR . P A 2
H86F H 0.984818 -0.013281 0.434342 0.076 Uiso 0.266(15) 1 calc GR . P A 2
C88A C 0.8257(12) -0.0751(11) 0.3218(15) 0.048(4) Uani 0.266(15) 1 d . U P A 2
H88D H 0.815903 -0.067368 0.367565 0.071 Uiso 0.266(15) 1 calc GR . P A 2
H88E H 0.842493 -0.129282 0.302939 0.071 Uiso 0.266(15) 1 calc GR . P A 2
H88F H 0.770619 -0.077717 0.282847 0.071 Uiso 0.266(15) 1 calc GR . 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 N3 1.889(2) . ?
Ni1 N1 1.896(2) . ?
Ni1 N4 1.929(2) . ?
Ni1 N2 1.930(2) . ?
N3 C5 1.380(3) . ?
N3 C2 1.373(3) . ?
N1 C15 1.375(3) . ?
N1 C12 1.373(3) . ?
N4 C7 1.388(3) . ?
N4 C10 1.381(3) . ?
N2 C20 1.388(3) . ?
N2 C17 1.377(3) . ?
N5 C8 1.325(3) . ?
N5 C21 1.363(3) . ?
N7 C18 1.323(3) . ?
N7 C28 1.354(4) . ?
N6 C9 1.325(3) . ?
N6 C26 1.362(4) . ?
N8 C19 1.324(3) . ?
N8 C27 1.360(3) . ?
C5 C6 1.399(4) . ?
C5 C4 1.425(4) . ?
C2 C1 1.397(3) . ?
C2 C3 1.439(4) . ?
C15 C16 1.391(3) . ?
C15 C14 1.432(4) . ?
C6 C7 1.380(4) . ?
C6 C47 1.492(4) . ?
C1 C75 1.500(3) . ?
C1 C20 1.390(4) . ?
C7 C8 1.452(3) . ?
C48 C47 1.382(4) . ?
C48 C49 1.386(4) . ?
C10 C11 1.383(4) . ?
C10 C9 1.452(3) . ?
C47 C52 1.394(4) . ?
C16 C17 1.395(4) . ?
C16 C33 1.493(3) . ?
C76 C75 1.397(4) . ?
C76 C77 1.396(4) . ?
C12 C11 1.394(4) . ?
C12 C13 1.435(4) . ?
C75 C80 1.386(4) . ?
C61 C11 1.496(3) . ?
C61 C62 1.380(4) . ?
C61 C66 1.389(4) . ?
C20 C19 1.457(3) . ?
C34 C33 1.383(4) . ?
C34 C35 1.392(4) . ?
C3 C4 1.351(4) . ?
C17 C18 1.446(3) . ?
C33 C38 1.394(4) . ?
C50 C49 1.396(4) . ?
C50 C51 1.399(4) . ?
C80 C79 1.395(4) . ?
C35 C36 1.388(4) . ?
C35 C43 1.535(4) . ?
C8 C9 1.418(4) . ?
C49 C53 1.535(4) . ?
C77 C78 1.391(4) . ?
C77 C81 1.544(4) . ?
C53 C56 1.533(4) . ?
C53 C55 1.533(4) . ?
C53 C54 1.536(4) . ?
C62 C63 1.393(4) . ?
C79 C78 1.391(4) . ?
C79 C85 1.537(4) . ?
C52 C51 1.387(4) . ?
C38 C37 1.390(4) . ?
C19 C18 1.419(4) . ?
C36 C37 1.403(4) . ?
C14 C13 1.352(4) . ?
C21 C22 1.415(4) . ?
C21 C26 1.425(4) . ?
C51 C57 1.542(4) . ?
C43 C45 1.535(4) . ?
C43 C46 1.528(4) . ?
C43 C44 1.527(4) . ?
C66 C65 1.389(4) . ?
C37 C39 1.533(4) . ?
C65 C64 1.384(4) . ?
C65 C67 1.541(4) . ?
C22 C23 1.368(4) . ?
C26 C25 1.415(4) . ?
C85 C87 1.528(6) . ?
C85 C86 1.517(7) . ?
C85 C88 1.530(7) . ?
C85 C87A 1.517(15) . ?
C85 C86A 1.545(18) . ?
C85 C88A 1.480(16) . ?
C39 C41 1.540(4) . ?
C39 C40 1.531(4) . ?
C39 C42 1.525(4) . ?
C27 C28 1.436(4) . ?
C27 C32 1.414(4) . ?
C64 C63 1.394(4) . ?
C28 C29 1.413(4) . ?
C63 C71 1.579(6) . ?
C63 C71A 1.462(15) . ?
C25 C24 1.360(4) . ?
C29 C30 1.363(4) . ?
C57 C60 1.526(4) . ?
C57 C59 1.538(4) . ?
C57 C58 1.531(5) . ?
C23 C24 1.409(5) . ?
C32 C31 1.352(4) . ?
C30 C31 1.416(5) . ?
C67 C70 1.531(5) . ?
C67 C69 1.523(5) . ?
C67 C68 1.523(5) . ?
C81 C84 1.483(5) . ?
C81 C82 1.508(5) . ?
C81 C83 1.562(5) . ?
C71 C72 1.537(7) . ?
C71 C73 1.513(7) . ?
C71 C74 1.512(8) . ?
C73A C71A 1.556(19) . ?
C72A C71A 1.52(2) . ?
C74A C71A 1.57(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N3 Ni1 N1 179.01(10) . . ?
N3 Ni1 N4 90.14(9) . . ?
N3 Ni1 N2 89.49(9) . . ?
N1 Ni1 N4 89.69(9) . . ?
N1 Ni1 N2 90.73(9) . . ?
N4 Ni1 N2 177.49(9) . . ?
C5 N3 Ni1 126.85(17) . . ?
C2 N3 Ni1 127.33(18) . . ?
C2 N3 C5 105.7(2) . . ?
C15 N1 Ni1 126.78(17) . . ?
C12 N1 Ni1 127.34(17) . . ?
C12 N1 C15 105.8(2) . . ?
C7 N4 Ni1 124.81(17) . . ?
C10 N4 Ni1 126.56(18) . . ?
C10 N4 C7 108.6(2) . . ?
C20 N2 Ni1 126.64(17) . . ?
C17 N2 Ni1 124.75(17) . . ?
C17 N2 C20 108.6(2) . . ?
C8 N5 C21 113.9(2) . . ?
C18 N7 C28 114.5(2) . . ?
C9 N6 C26 114.1(2) . . ?
C19 N8 C27 114.4(2) . . ?
N3 C5 C6 124.5(2) . . ?
N3 C5 C4 110.2(2) . . ?
C6 C5 C4 125.1(2) . . ?
N3 C2 C1 125.5(2) . . ?
N3 C2 C3 109.8(2) . . ?
C1 C2 C3 123.3(2) . . ?
N1 C15 C16 125.1(2) . . ?
N1 C15 C14 110.1(2) . . ?
C16 C15 C14 124.6(2) . . ?
C5 C6 C47 119.2(2) . . ?
C7 C6 C5 120.3(2) . . ?
C7 C6 C47 120.4(2) . . ?
C2 C1 C75 116.1(2) . . ?
C20 C1 C2 120.5(2) . . ?
C20 C1 C75 122.8(2) . . ?
N4 C7 C8 108.9(2) . . ?
C6 C7 N4 125.6(2) . . ?
C6 C7 C8 124.6(2) . . ?
C47 C48 C49 121.5(2) . . ?
N4 C10 C11 125.0(2) . . ?
N4 C10 C9 109.0(2) . . ?
C11 C10 C9 125.1(2) . . ?
C48 C47 C6 122.6(2) . . ?
C48 C47 C52 119.4(2) . . ?
C52 C47 C6 117.9(2) . . ?
C15 C16 C17 120.7(2) . . ?
C15 C16 C33 118.8(2) . . ?
C17 C16 C33 120.1(2) . . ?
C77 C76 C75 120.8(2) . . ?
N1 C12 C11 125.7(2) . . ?
N1 C12 C13 110.0(2) . . ?
C11 C12 C13 123.6(2) . . ?
C76 C75 C1 119.7(2) . . ?
C80 C75 C1 120.5(2) . . ?
C80 C75 C76 119.7(2) . . ?
C62 C61 C11 119.9(2) . . ?
C62 C61 C66 119.6(2) . . ?
C66 C61 C11 120.4(2) . . ?
N2 C20 C1 124.5(2) . . ?
N2 C20 C19 108.6(2) . . ?
C1 C20 C19 126.2(2) . . ?
C33 C34 C35 121.3(2) . . ?
C4 C3 C2 107.0(2) . . ?
N2 C17 C16 125.8(2) . . ?
N2 C17 C18 109.6(2) . . ?
C16 C17 C18 123.7(2) . . ?
C34 C33 C16 120.5(2) . . ?
C34 C33 C38 119.7(2) . . ?
C38 C33 C16 119.8(2) . . ?
C49 C50 C51 121.9(3) . . ?
C75 C80 C79 121.2(2) . . ?
C34 C35 C43 118.9(2) . . ?
C36 C35 C34 118.0(2) . . ?
C36 C35 C43 123.1(2) . . ?
N5 C8 C7 129.3(2) . . ?
N5 C8 C9 123.8(2) . . ?
C9 C8 C7 106.6(2) . . ?
C48 C49 C50 118.1(2) . . ?
C48 C49 C53 119.2(2) . . ?
C50 C49 C53 122.7(2) . . ?
C3 C4 C5 107.1(2) . . ?
C76 C77 C81 121.7(3) . . ?
C78 C77 C76 117.8(3) . . ?
C78 C77 C81 120.5(2) . . ?
C10 C11 C12 120.7(2) . . ?
C10 C11 C61 121.9(2) . . ?
C12 C11 C61 116.7(2) . . ?
C49 C53 C54 108.6(2) . . ?
C56 C53 C49 112.8(2) . . ?
C56 C53 C55 108.5(2) . . ?
C56 C53 C54 107.5(2) . . ?
C55 C53 C49 109.5(2) . . ?
C55 C53 C54 109.9(2) . . ?
C61 C62 C63 121.0(3) . . ?
C80 C79 C85 120.6(2) . . ?
C78 C79 C80 117.6(2) . . ?
C78 C79 C85 121.9(2) . . ?
C51 C52 C47 121.1(2) . . ?
C37 C38 C33 120.7(3) . . ?
N8 C19 C20 130.5(2) . . ?
N8 C19 C18 123.1(2) . . ?
C18 C19 C20 106.5(2) . . ?
N6 C9 C10 130.0(2) . . ?
N6 C9 C8 123.4(2) . . ?
C8 C9 C10 106.6(2) . . ?
C35 C36 C37 122.3(2) . . ?
C13 C14 C15 107.0(2) . . ?
N7 C18 C17 129.7(2) . . ?
N7 C18 C19 123.8(2) . . ?
C19 C18 C17 106.4(2) . . ?
N5 C21 C22 118.8(3) . . ?
N5 C21 C26 122.3(2) . . ?
C22 C21 C26 118.9(3) . . ?
C50 C51 C57 122.5(2) . . ?
C52 C51 C50 118.1(2) . . ?
C52 C51 C57 119.4(2) . . ?
C35 C43 C45 109.1(2) . . ?
C46 C43 C35 109.2(2) . . ?
C46 C43 C45 109.4(2) . . ?
C44 C43 C35 112.8(2) . . ?
C44 C43 C45 107.9(2) . . ?
C44 C43 C46 108.4(3) . . ?
C77 C78 C79 123.0(2) . . ?
C61 C66 C65 121.3(3) . . ?
C38 C37 C36 118.0(2) . . ?
C38 C37 C39 122.8(3) . . ?
C36 C37 C39 119.3(2) . . ?
C66 C65 C67 120.1(3) . . ?
C64 C65 C66 117.7(3) . . ?
C64 C65 C67 122.1(3) . . ?
C14 C13 C12 107.0(2) . . ?
C23 C22 C21 120.4(3) . . ?
N6 C26 C21 122.5(2) . . ?
N6 C26 C25 118.4(3) . . ?
C25 C26 C21 119.1(3) . . ?
C79 C85 C86A 111.8(8) . . ?
C87 C85 C79 112.5(3) . . ?
C87 C85 C88 107.6(4) . . ?
C86 C85 C79 111.0(3) . . ?
C86 C85 C87 107.5(4) . . ?
C86 C85 C88 109.3(5) . . ?
C88 C85 C79 108.9(3) . . ?
C87A C85 C79 108.1(6) . . ?
C87A C85 C86A 107.4(10) . . ?
C88A C85 C79 108.8(6) . . ?
C88A C85 C87A 111.5(11) . . ?
C88A C85 C86A 109.3(11) . . ?
C37 C39 C41 110.4(2) . . ?
C40 C39 C37 108.3(2) . . ?
C40 C39 C41 109.3(3) . . ?
C42 C39 C37 112.1(2) . . ?
C42 C39 C41 107.3(3) . . ?
C42 C39 C40 109.4(3) . . ?
N8 C27 C28 122.3(2) . . ?
N8 C27 C32 119.5(3) . . ?
C32 C27 C28 118.2(2) . . ?
C65 C64 C63 122.7(3) . . ?
N7 C28 C27 121.9(2) . . ?
N7 C28 C29 118.9(3) . . ?
C29 C28 C27 119.3(3) . . ?
C62 C63 C64 117.8(3) . . ?
C62 C63 C71 118.8(3) . . ?
C62 C63 C71A 121.6(6) . . ?
C64 C63 C71 123.1(3) . . ?
C64 C63 C71A 117.8(6) . . ?
C24 C25 C26 120.3(3) . . ?
C30 C29 C28 120.6(3) . . ?
C60 C57 C51 112.7(2) . . ?
C60 C57 C59 107.9(3) . . ?
C60 C57 C58 108.7(3) . . ?
C59 C57 C51 110.2(2) . . ?
C58 C57 C51 108.5(3) . . ?
C58 C57 C59 108.8(3) . . ?
C22 C23 C24 120.4(3) . . ?
C25 C24 C23 120.9(3) . . ?
C31 C32 C27 120.9(3) . . ?
C29 C30 C31 120.1(3) . . ?
C70 C67 C65 111.6(3) . . ?
C69 C67 C65 108.1(3) . . ?
C69 C67 C70 109.4(3) . . ?
C68 C67 C65 110.6(3) . . ?
C68 C67 C70 107.6(3) . . ?
C68 C67 C69 109.5(3) . . ?
C77 C81 C83 110.1(3) . . ?
C84 C81 C77 112.5(3) . . ?
C84 C81 C82 113.9(4) . . ?
C84 C81 C83 105.3(3) . . ?
C82 C81 C77 109.2(3) . . ?
C82 C81 C83 105.4(3) . . ?
C32 C31 C30 121.0(3) . . ?
C72 C71 C63 111.2(4) . . ?
C73 C71 C63 107.4(4) . . ?
C73 C71 C72 109.4(4) . . ?
C74 C71 C63 112.3(4) . . ?
C74 C71 C72 107.7(5) . . ?
C74 C71 C73 108.7(5) . . ?
C63 C71A C73A 116.6(11) . . ?
C63 C71A C72A 113.6(11) . . ?
C63 C71A C74A 103.1(11) . . ?
C73A C71A C74A 106.6(13) . . ?
C72A C71A C73A 106.9(13) . . ?
C72A C71A C74A 109.8(14) . . ?

_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 -0.006 -0.006 0.006 1381 361 ' '

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

data_exp_548_sq
_database_code_depnum_ccdc_archive 'CCDC 2061487'
loop_
_audit_author_name
_audit_author_address
'yan Fan'
;Hunan Normal University
China
;
_audit_update_record             
;
2021-02-06 deposited with the CCDC.	2021-09-01 downloaded from the CCDC.
;
_audit_creation_date             2021-02-01
_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         'C188 H202 N14 Ni2 O2'
_chemical_formula_sum            'C188 H202 N14 Ni2 O2'
_chemical_formula_weight         2807.04
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C200 N14 Ni2 H200 O2'
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                   16.7663(2)
_cell_length_b                   23.8905(3)
_cell_length_c                   28.1890(3)
_cell_angle_alpha                78.6397(9)
_cell_angle_beta                 87.1794(10)
_cell_angle_gamma                78.6812(10)
_cell_volume                     10854.1(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    59914
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      71.7460
_cell_measurement_theta_min      4.2450
_shelx_estimated_absorpt_T_max   0.948
_shelx_estimated_absorpt_T_min   0.899
_exptl_absorpt_coefficient_mu    0.545
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.82446
_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    0.859
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3000
_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  0.0383
_diffrn_reflns_av_unetI/netI     0.0323
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            154157
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        66.601
_diffrn_reflns_theta_max         66.601
_diffrn_reflns_theta_min         3.575
_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 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -54.00  34.00   1.00    1.00    --  -34.73  38.00 -90.00   88
  2  ω      8.00 100.00   1.00    1.00    --   34.73  77.00 -90.00   92
  3  ω     68.00  97.00   1.00    1.00    --   34.73  77.00-150.00   29
  4  ω     68.00 102.00   1.00    1.00    --   34.73  38.00 -90.00   34
  5  ω     63.00  99.00   1.00    1.00    --   34.73  77.00 -30.00   36
  6  ω     72.00 104.00   1.00    1.00    --   34.73  38.00  30.00   32
  7  ω     79.00 105.00   1.00    4.00    --  105.88  77.00 150.00   26
  8  ω    122.00 172.00   1.00    4.00    --  105.88  77.00 150.00   50
  9  ω    123.00 157.00   1.00    4.00    --  105.88  77.00  60.00   34
 10  ω    143.00 173.00   1.00    4.00    --  105.88  77.00   0.00   30
 11  ω    128.00 174.00   1.00    4.00    --  105.88  30.00  30.00   46
 12  ω    125.00 173.00   1.00    4.00    --  105.88  77.00  30.00   48
 13  ω    123.00 167.00   1.00    4.00    --  105.88  77.00 120.00   44
 14  ω    113.00 168.00   1.00    4.00    --  105.88  77.00  90.00   55
 15  ω    115.00 173.00   1.00    4.00    --  105.88  77.00 -30.00   58
 16  ω    125.00 166.00   1.00    4.00    --  105.88  77.00 -90.00   41
 17  ω    125.00 170.00   1.00    4.00    --  105.88  77.00-120.00   45
 18  ω    128.00 157.00   1.00    4.00    --  105.88  77.00-180.00   29
 19  ω    109.00 172.00   1.00    4.00    --  105.88  77.00-150.00   63
 20  ω    113.00 166.00   1.00    4.00    --  105.88  77.00 -60.00   53
 21  ω     88.00 114.00   1.00    4.00    --  105.88  61.00  60.00   26
 22  ω     88.00 114.00   1.00    4.00    --  105.88  61.00  90.00   26
 23  ω     84.00 111.00   1.00    4.00    --  105.88  30.00  60.00   27
 24  ω     85.00 116.00   1.00    4.00    --  105.88  30.00  30.00   31
 25  ω     88.00 114.00   1.00    4.00    --  105.88  61.00  30.00   26
 26  ω     86.00 112.00   1.00    4.00    --  105.88  30.00   0.00   26
 27  ω     88.00 114.00   1.00    4.00    --  105.88  61.00 -30.00   26
 28  ω     88.00 114.00   1.00    4.00    --  105.88  61.00 -60.00   26
 29  ω     79.00 104.00   1.00    4.00    --  105.88  77.00 -90.00   25
 30  ω     88.00 114.00   1.00    4.00    --  105.88  61.00-120.00   26
 31  ω     88.00 114.00   1.00    4.00    --  105.88  61.00-150.00   26
 32  ω     88.00 114.00   1.00    4.00    --  105.88  61.00-180.00   26
 33  ω     84.00 114.00   1.00    4.00    --  105.88  30.00-180.00   30
 34  ω     79.00 105.00   1.00    4.00    --  105.88  77.00-180.00   26
 35  ω     79.00 105.00   1.00    4.00    --  105.88  77.00-150.00   26
 36  ω     79.00 108.00   1.00    4.00    --  105.88  77.00-120.00   29
 37  ω     84.00 110.00   1.00    4.00    --  105.88  30.00 -90.00   26
 38  ω     84.00 112.00   1.00    4.00    --  105.88  30.00 -60.00   28
 39  ω     79.00 110.00   1.00    4.00    --  105.88  77.00 -30.00   31
 40  ω     89.00 114.00   1.00    4.00    --  105.88  61.00   0.00   25
 41  ω     79.00 113.00   1.00    4.00    --  105.88  77.00   0.00   34
 42  ω     79.00 105.00   1.00    4.00    --  105.88  77.00  30.00   26
 43  ω     79.00 105.00   1.00    4.00    --  105.88  77.00  60.00   26
 44  ω     79.00 105.00   1.00    4.00    --  105.88  77.00  90.00   26
 45  ω     79.00 105.00   1.00    4.00    --  105.88  77.00 120.00   26
 46  ω     88.00 114.00   1.00    4.00    --  105.88  61.00 150.00   26
 47  ω     84.00 123.00   1.00    4.00    --  105.88  30.00 120.00   39
 48  ω     84.00 110.00   1.00    4.00    --  105.88  30.00 150.00   26
 49  ω     84.00 110.00   1.00    4.00    --  105.88  30.00  90.00   26
 50  ω     84.00 119.00   1.00    4.00    --  105.88  30.00 -30.00   35
 51  ω     79.00 105.00   1.00    4.00    --  105.88  77.00 -60.00   26
 52  ω     85.00 114.00   1.00    4.00    --  105.88  30.00-120.00   29
 53  ω     84.00 110.00   1.00    4.00    --  105.88  30.00-150.00   26
 54  ω     38.00 133.00   1.00    4.00    --  105.88 -77.00 -30.00   95
 55  ω     73.00 108.00   1.00    4.00    --  105.88 -94.00  60.00   35
 56  ω     75.00 105.00   1.00    4.00    --  105.88 -94.00 150.00   30
 57  ω     39.00 124.00   1.00    4.00    --  105.88 -61.00  90.00   85
 58  ω     41.00  80.00   1.00    1.00    --   34.73-125.00  30.00   39
 59  ω     27.00  88.00   1.00    1.00    --   34.73-125.00 120.00   61
 60  ω     37.00  63.00   1.00    4.00    --  105.88 -94.00  60.00   26
 61  ω     37.00 108.00   1.00    4.00    --  105.88 -94.00 -60.00   71
 62  ω     54.00 113.00   1.00    4.00    --  105.88-111.00 -90.00   59
 63  ω     37.00  74.00   1.00    1.00    --   34.73 -99.00-120.00   37
 64  ω      1.00  35.00   1.00    1.00    --   34.73 -99.00-120.00   34
 65  ω    -33.00  48.00   1.00    1.00    --   34.73 -57.00 -60.00   81
 66  ω     18.00  55.00   1.00    1.00    --   34.73  38.00  30.00   37
 67  ω     17.00  92.00   1.00    1.00    --   34.73  38.00 120.00   75
 68  ω      8.00  67.00   1.00    1.00    --   34.73  77.00 120.00   59
 69  ω      8.00  86.00   1.00    1.00    --   34.73  77.00  30.00   78
 70  ω     16.00  61.00   1.00    1.00    --   34.73  38.00 -90.00   45
 71  ω     10.00  67.00   1.00    1.00    --   34.73  77.00-150.00   57
 72  ω      9.00  59.00   1.00    1.00    --   34.73  77.00 -30.00   50
 73  ω     11.00 102.00   1.00    1.00    --   34.73  77.00 150.00   91
 74  ω    -33.00  51.00   1.00    1.00    --   34.73 -57.00 120.00   84
 75  ω    -34.00  54.00   1.00    1.00    --   34.73 -38.00   0.00   88
;
_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      0.0319622000
_diffrn_orient_matrix_UB_12      -0.0622594000
_diffrn_orient_matrix_UB_13      0.0274682000
_diffrn_orient_matrix_UB_21      0.0117504000
_diffrn_orient_matrix_UB_22      -0.0216501000
_diffrn_orient_matrix_UB_23      -0.0483267000
_diffrn_orient_matrix_UB_31      0.0873065000
_diffrn_orient_matrix_UB_32      0.0120039000
_diffrn_orient_matrix_UB_33      -0.0042082000
_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                32504
_reflns_number_total             38297
_reflns_odcompleteness_completeness 99.91
_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    ?
_refine_diff_density_max         1.013
_refine_diff_density_min         -0.532
_refine_diff_density_rms         0.061
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1904
_refine_ls_number_reflns         38297
_refine_ls_number_restraints     693
_refine_ls_R_factor_all          0.0768
_refine_ls_R_factor_gt           0.0669
_refine_ls_restrained_S_all      1.058
_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)+(0.0759P)²+17.4797P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1761
_refine_ls_wR_factor_ref         0.1833
_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. 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
3. Uiso/Uaniso restraints and constraints
Uanis(C113) \\sim Ueq, Uanis(C112) \\sim Ueq, Uanis(C114) \\sim Ueq,
Uanis(C111) \\sim Ueq, Uanis(C86) \\sim Ueq, Uanis(C83) \\sim Ueq, Uanis(C85)
\\sim Ueq, Uanis(C84) \\sim Ueq: with sigma of 0.005 and sigma for terminal
atoms of 0.01
4.a Ternary CH refined with riding coordinates:
 C53(H53), C60(H60)
4.b Me refined with riding coordinates:
 C113(H11P,H11Q,H11R)
4.c Aromatic/amide H refined with riding coordinates:
 C58(H58), C49(H49), C43(H43), C46(H46), C180(H180), C134(H134), C166(H166),
 C164(H164), C52(H52), C152(H152), C176(H176), C138(H138), C55(H55), C136(H136),
  C162(H162), C148(H148), C24(H24), C28(H28), C66(H66), C150(H150), C9(H9),
 C71(H71), C72(H72), C23(H23), C96(H96), C75(H75), C178(H178), C63(H63), C8(H8),
  C33(H33), C64(H64), C29(H29), C74(H74), C67(H67), C34(H34), C82(H82),
 C78(H78), C124(H124), C14(H14), C94(H94), C120(H120), C92(H92), C122(H122),
 C13(H13), C19(H19), C18(H18), C110(H110), C106(H106), C80(H80), C108(H108)
4.d Idealised Me refined as rotating group:
 C173(H17A,H17B,H17C), C174(H17D,H17E,H17F), C89(H89A,H89B,H89C), C182(H18A,
 H18B,H18C), C168(H16A,H16B,H16C), C68(H68A,H68B,H68C), C156(H15A,H15B,H15C),
 C159(H15D,H15E,H15F), C183(H18D,H18E,H18F), C76(H76A,H76B,H76C), C158(H15G,
 H15H,H15I), C172(H17G,H17H,H17I), C184(H18G,H18H,H18I), C155(H15J,H15K,H15L),
 C187(H18J,H18K,H18L), C146(H14A,H14B,H14C), C154(H15M,H15N,H15O), C186(H18M,
 H18N,H18O), C141(H14D,H14E,H14F), C145(H14G,H14H,H14I), C170(H17J,H17K,H17L),
 C140(H14J,H14K,H14L), C128(H12A,H12B,H12C), C169(H16D,H16E,H16F), C90(H90A,
 H90B,H90C), C142(H14M,H14N,H14O), C188(H18P,H18Q,H18R), C127(H12D,H12E,H12F),
 C126(H12G,H12H,H12I), C88(H88A,H88B,H88C), C98(H98A,H98B,H98C), C144(H14P,H14Q,
 H14R), C99(H99A,H99B,H99C), C160(H16G,H16H,H16I), C100(H10A,H10B,H10C),
 C102(H10D,H10E,H10F), C117(H11A,H11B,H11C), C131(H13A,H13B,H13C), C104(H10G,
 H10H,H10I), C130(H13D,H13E,H13F), C132(H13G,H13H,H13I), C116(H11D,H11E,H11F),
 C112(H11G,H11H,H11I), C118(H11J,H11K,H11L), C103(H10J,H10K,H10L), C84(H84A,
 H84B,H84C), C86(H86A,H86B,H86C), C85(H85A,H85B,H85C), C114(H11M,H11N,H11O)
;
_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
Ni2 Ni 0.31777(2) 0.73063(2) 0.02651(2) 0.01805(10) Uani 1 1 d . U . . .
Ni1 Ni 0.39596(3) 0.00971(2) 0.33467(2) 0.01965(10) Uani 1 1 d . U . . .
O1 O 0.42967(12) 0.58120(9) 0.69012(7) 0.0311(4) Uani 1 1 d . U . . .
O2 O -0.02591(12) 0.55459(10) 0.69198(7) 0.0333(5) Uani 1 1 d . U . . .
N9 N 0.31080(12) 0.67810(9) 0.08775(7) 0.0197(4) Uani 1 1 d . U . . .
N11 N 0.32536(13) 0.78417(9) -0.03334(7) 0.0206(4) Uani 1 1 d . U . . .
N10 N 0.20173(13) 0.75230(9) 0.02535(7) 0.0213(4) Uani 1 1 d . U . . .
N12 N 0.43371(13) 0.70856(9) 0.02609(7) 0.0196(4) Uani 1 1 d . U . . .
N8 N 0.21849(13) 0.58577(9) 0.18294(7) 0.0208(4) Uani 1 1 d . U . . .
N1 N 0.37541(13) 0.09055(9) 0.34099(8) 0.0212(4) Uani 1 1 d . U . . .
N7 N 0.38789(13) 0.58371(9) 0.19830(7) 0.0204(4) Uani 1 1 d . U . . .
N6 N 0.25656(13) 0.23354(9) 0.34205(8) 0.0218(4) Uani 1 1 d . U . . .
N3 N 0.41801(14) -0.06925(9) 0.32519(8) 0.0229(4) Uani 1 1 d . U . . .
N2 N 0.28595(13) 0.01804(9) 0.31449(7) 0.0205(4) Uani 1 1 d . U . . .
N5 N 0.42980(13) 0.22880(9) 0.34272(8) 0.0230(4) Uani 1 1 d . U . . .
N14 N 0.16296(14) 0.49938(9) 0.50095(7) 0.0229(4) Uani 1 1 d . U . . .
N4 N 0.50486(13) -0.00054(9) 0.35726(8) 0.0238(5) Uani 1 1 d . U . . .
N13 N 0.32954(14) 0.50102(10) 0.50713(8) 0.0274(5) Uani 1 1 d . U . . .
C37 C 0.24251(15) 0.65629(10) 0.10681(9) 0.0207(5) Uani 1 1 d . U . . .
C25 C 0.48671(16) 0.71627(11) -0.01298(9) 0.0215(5) Uani 1 1 d . U . . .
C40 C 0.37468(15) 0.65485(10) 0.11960(9) 0.0196(5) Uani 1 1 d . U . . .
C10 C 0.25446(16) -0.01773(11) 0.29021(9) 0.0219(5) Uani 1 1 d . U . . .
C22 C 0.48289(15) 0.68313(10) 0.06524(9) 0.0203(5) Uani 1 1 d . U . . .
C42 C 0.34367(15) 0.55047(11) 0.22949(9) 0.0195(5) Uani 1 1 d . U . . .
C59 C 0.26596(15) 0.38435(10) 0.34105(8) 0.0178(5) Uani 1 1 d . U . . .
C41 C 0.25909(15) 0.55238(10) 0.22248(9) 0.0198(5) Uani 1 1 d . U . . .
C27 C 0.38876(16) 0.78375(11) -0.06652(9) 0.0213(5) Uani 1 1 d . U . . .
C50 C 0.23863(15) 0.46260(10) 0.38567(8) 0.0174(5) Uani 1 1 d . U . . .
C6 C 0.22587(16) 0.11124(11) 0.33763(9) 0.0221(5) Uani 1 1 d . U . . .
C58 C 0.23513(15) 0.33607(11) 0.34015(9) 0.0191(5) Uani 1 1 d . U . . .
H58 H 0.179294 0.338609 0.338157 0.023 Uiso 1 1 calc R . . . .
C51 C 0.32405(15) 0.45896(10) 0.39076(8) 0.0183(5) Uani 1 1 d . U . . .
C30 C 0.26600(16) 0.83044(11) -0.05318(9) 0.0215(5) Uani 1 1 d . U . . .
C49 C 0.18548(15) 0.47725(10) 0.42130(9) 0.0192(5) Uani 1 1 d . U . . .
H49 H 0.129978 0.479587 0.417857 0.023 Uiso 1 1 calc R . . . .
C45 C 0.25514(15) 0.48410(10) 0.29759(8) 0.0176(5) Uani 1 1 d . U . . .
C21 C 0.45496(15) 0.66025(10) 0.11112(9) 0.0207(5) Uani 1 1 d . U . . .
C44 C 0.34056(15) 0.48062(10) 0.30325(8) 0.0182(5) Uani 1 1 d . U . . .
C38 C 0.26402(15) 0.61642(10) 0.15252(9) 0.0193(5) Uani 1 1 d . U . . .
C35 C 0.14628(16) 0.72185(11) 0.05066(9) 0.0233(5) Uani 1 1 d . U . . .
C48 C 0.21574(16) 0.48892(11) 0.46374(9) 0.0214(5) Uani 1 1 d . U . . .
C39 C 0.34636(15) 0.61656(10) 0.16084(9) 0.0198(5) Uani 1 1 d . U . . .
C53 C 0.37392(15) 0.43857(10) 0.34871(8) 0.0176(5) Uani 1 1 d . U . . .
H53 H 0.432465 0.435773 0.352425 0.021 Uiso 1 1 calc R . . . .
C31 C 0.18617(16) 0.84142(11) -0.03669(9) 0.0219(5) Uani 1 1 d . U . . .
C43 C 0.38384(15) 0.51276(10) 0.27028(9) 0.0187(5) Uani 1 1 d . U . . .
H43 H 0.439247 0.510053 0.274415 0.022 Uiso 1 1 calc R . . . .
C32 C 0.15515(16) 0.80134(11) -0.00208(9) 0.0228(5) Uani 1 1 d . U . . .
C165 C 0.03572(15) 0.55767(11) 0.11871(9) 0.0214(5) Uani 1 1 d . U . . .
C11 C 0.29875(17) -0.06830(11) 0.27753(9) 0.0231(5) Uani 1 1 d . U . . .
C46 C 0.21588(15) 0.51832(11) 0.25792(9) 0.0196(5) Uani 1 1 d . U . . .
H46 H 0.160802 0.519448 0.253984 0.023 Uiso 1 1 calc R . . . .
C7 C 0.22047(16) 0.06000(11) 0.32244(9) 0.0219(5) Uani 1 1 d . U . . .
C36 C 0.16511(15) 0.67368(11) 0.08791(9) 0.0214(5) Uani 1 1 d . U . . .
C5 C 0.30012(15) 0.12653(11) 0.34208(9) 0.0207(5) Uani 1 1 d . U . . .
C57 C 0.28893(15) 0.28154(11) 0.34228(9) 0.0203(5) Uani 1 1 d . U . . .
C54 C 0.35177(15) 0.38078(10) 0.34546(8) 0.0188(5) Uani 1 1 d . U . . .
C2 C 0.43483(16) 0.12338(11) 0.34179(9) 0.0227(5) Uani 1 1 d . U . . .
C175 C 0.51647(15) 0.63478(11) 0.14978(9) 0.0209(5) Uani 1 1 d . U . . .
C47 C 0.29972(16) 0.48743(11) 0.46769(9) 0.0231(5) Uani 1 1 d . U . . .
C180 C 0.56781(15) 0.58162(11) 0.14842(9) 0.0217(5) Uani 1 1 d . U . . .
H180 H 0.563993 0.562775 0.122960 0.026 Uiso 1 1 calc R . . . .
C56 C 0.37516(15) 0.27863(11) 0.34386(9) 0.0210(5) Uani 1 1 d . U . . .
C134 C 0.55419(16) 0.70003(11) -0.11791(9) 0.0235(5) Uani 1 1 d . U . . .
H134 H 0.533519 0.666634 -0.105560 0.028 Uiso 1 1 calc R . . . .
C60 C 0.21792(15) 0.44588(10) 0.33907(8) 0.0166(5) Uani 1 1 d . U . . .
H60 H 0.159358 0.448721 0.335412 0.020 Uiso 1 1 calc R . . . .
C166 C 0.09716(15) 0.58793(11) 0.10025(9) 0.0217(5) Uani 1 1 d . U . . .
H166 H 0.138613 0.570824 0.081563 0.026 Uiso 1 1 calc R . . . .
C164 C -0.02665(16) 0.58508(11) 0.14573(9) 0.0224(5) Uani 1 1 d . U . . .
H164 H -0.068428 0.565704 0.157998 0.027 Uiso 1 1 calc R . . . .
C52 C 0.35459(16) 0.47173(11) 0.43050(9) 0.0218(5) Uani 1 1 d . U . . .
H52 H 0.410096 0.470166 0.433120 0.026 Uiso 1 1 calc R . . . .
C152 C 0.14088(16) 0.94877(11) -0.05147(9) 0.0231(5) Uani 1 1 d . U . . .
H152 H 0.180889 0.950021 -0.030196 0.028 Uiso 1 1 calc R . . . .
C133 C 0.52805(16) 0.74957(11) -0.09827(9) 0.0227(5) Uani 1 1 d . U . . .
C179 C 0.62455(15) 0.55633(11) 0.18441(9) 0.0230(5) Uani 1 1 d . U . . .
C176 C 0.52324(16) 0.66339(11) 0.18748(9) 0.0231(5) Uani 1 1 d . U . . .
H176 H 0.489718 0.699205 0.188162 0.028 Uiso 1 1 calc R . . . .
C26 C 0.46524(16) 0.74863(11) -0.05855(9) 0.0217(5) Uani 1 1 d . U . . .
C161 C 0.09793(15) 0.64282(11) 0.10908(9) 0.0208(5) Uani 1 1 d . U . . .
C4 C 0.31173(16) 0.18524(11) 0.34266(9) 0.0216(5) Uani 1 1 d . U . . .
C70 C 0.13631(17) 0.51813(12) 0.58090(9) 0.0256(5) Uani 1 1 d . U . . .
C69 C 0.19344(17) 0.50963(11) 0.54004(9) 0.0246(5) Uani 1 1 d . U . . .
C91 C 0.26330(18) -0.09898(11) 0.24463(9) 0.0258(6) Uani 1 1 d . U . . .
C138 C 0.55982(17) 0.79943(12) -0.11590(9) 0.0254(5) Uani 1 1 d . U . . .
H138 H 0.543039 0.832251 -0.102207 0.030 Uiso 1 1 calc R . . . .
C55 C 0.40466(15) 0.32980(11) 0.34645(9) 0.0218(5) Uani 1 1 d . U . . .
H55 H 0.460200 0.328282 0.348815 0.026 Uiso 1 1 calc R . . . .
C1 C 0.51642(16) 0.10196(11) 0.34878(10) 0.0255(5) Uani 1 1 d . U . . .
C136 C 0.64097(17) 0.75053(12) -0.17311(9) 0.0269(6) Uani 1 1 d . U . . .
H136 H 0.678701 0.750947 -0.198430 0.032 Uiso 1 1 calc R . . . .
C151 C 0.09117(17) 1.00065(11) -0.07354(9) 0.0243(5) Uani 1 1 d . U . . .
C12 C 0.37502(17) -0.09348(11) 0.29665(9) 0.0254(5) Uani 1 1 d . U . . .
C171 C 0.03785(17) 0.49677(12) 0.10827(9) 0.0252(5) Uani 1 1 d . U . . .
C147 C 0.13156(16) 0.89563(11) -0.06072(9) 0.0221(5) Uani 1 1 d . U . . .
C137 C 0.61660(17) 0.80078(12) -0.15390(9) 0.0266(6) Uani 1 1 d . U . . .
C162 C 0.03541(16) 0.66881(11) 0.13681(9) 0.0242(5) Uani 1 1 d . U . . .
H162 H 0.036270 0.705380 0.143282 0.029 Uiso 1 1 calc R . . . .
C135 C 0.61101(16) 0.69946(12) -0.15590(9) 0.0243(5) Uani 1 1 d . U . . .
C163 C -0.02824(16) 0.64073(11) 0.15492(9) 0.0248(5) Uani 1 1 d . U . . .
C15 C 0.48253(17) -0.11307(11) 0.34265(10) 0.0259(6) Uani 1 1 d . U . . .
C148 C 0.07159(17) 0.89351(11) -0.09254(9) 0.0256(5) Uani 1 1 d . U . . .
H148 H 0.065802 0.857826 -0.099020 0.031 Uiso 1 1 calc R . . . .
C24 C 0.56908(16) 0.69458(11) 0.00235(9) 0.0241(5) Uani 1 1 d . U . . .
H24 H 0.615287 0.693405 -0.017367 0.029 Uiso 1 1 calc R . . . .
C17 C 0.55729(17) -0.05216(12) 0.37442(10) 0.0270(6) Uani 1 1 d . U . . .
C16 C 0.54673(17) -0.10639(11) 0.36874(9) 0.0261(6) Uani 1 1 d . U . . .
C3 C 0.39611(16) 0.18342(11) 0.34162(9) 0.0222(5) Uani 1 1 d . U . . .
C177 C 0.57950(16) 0.63919(11) 0.22422(9) 0.0252(5) Uani 1 1 d . U . . .
C61 C 0.27807(17) 0.51317(12) 0.54227(9) 0.0262(6) Uani 1 1 d . U . . .
C73 C 0.02964(17) 0.53940(13) 0.65741(10) 0.0273(6) Uani 1 1 d . U . . .
C28 C 0.36785(17) 0.82960(12) -0.10755(9) 0.0263(6) Uani 1 1 d . U . . .
H28 H 0.399472 0.837148 -0.135253 0.032 Uiso 1 1 calc R . . . .
C66 C 0.42467(17) 0.51689(12) 0.63791(9) 0.0267(6) Uani 1 1 d . U . . .
H66 H 0.473726 0.495181 0.650780 0.032 Uiso 1 1 calc R . . . .
C150 C 0.03178(17) 0.99683(11) -0.10493(9) 0.0268(6) Uani 1 1 d . U . . .
H150 H -0.001602 1.030926 -0.119972 0.032 Uiso 1 1 calc R . . . .
C9 C 0.16909(17) 0.00206(11) 0.28396(9) 0.0251(5) Uani 1 1 d . U . . .
H9 H 0.134663 -0.014115 0.268052 0.030 Uiso 1 1 calc R . . . .
C62 C 0.31343(17) 0.53110(12) 0.58281(9) 0.0266(6) Uani 1 1 d . U . . .
C71 C 0.06029(17) 0.55392(12) 0.57226(9) 0.0266(6) Uani 1 1 d . U . . .
H71 H 0.044660 0.570463 0.540599 0.032 Uiso 1 1 calc R . . . .
C65 C 0.38752(17) 0.56665(12) 0.65529(9) 0.0266(6) Uani 1 1 d . U . . .
C20 C 0.54656(16) 0.04226(12) 0.36121(10) 0.0264(6) Uani 1 1 d . U . . .
C72 C 0.00777(17) 0.56524(12) 0.60987(10) 0.0285(6) Uani 1 1 d . U . . .
H72 H -0.042223 0.590111 0.603548 0.034 Uiso 1 1 calc R . . . .
C23 C 0.56707(16) 0.67617(11) 0.05076(10) 0.0237(5) Uani 1 1 d . U . . .
H23 H 0.611698 0.661719 0.070917 0.028 Uiso 1 1 calc R . . . .
C96 C 0.2926(2) -0.09475(12) 0.19729(10) 0.0332(6) Uani 1 1 d . U . . .
H96 H 0.331179 -0.071765 0.186667 0.040 Uiso 1 1 calc R . . . .
C75 C 0.15634(18) 0.49147(13) 0.62841(10) 0.0300(6) Uani 1 1 d . U . . .
H75 H 0.206158 0.466383 0.634769 0.036 Uiso 1 1 calc R . . . .
C178 C 0.62929(17) 0.58546(12) 0.22204(10) 0.0267(6) Uani 1 1 d . U . . .
H178 H 0.666747 0.568666 0.246482 0.032 Uiso 1 1 calc R . . . .
C63 C 0.27629(18) 0.57949(13) 0.60139(10) 0.0310(6) Uani 1 1 d . U . . .
H63 H 0.225927 0.600132 0.589687 0.037 Uiso 1 1 calc R . . . .
C153 C 0.10341(18) 1.05801(12) -0.06092(10) 0.0288(6) Uani 1 1 d . U . . .
C8 C 0.14753(17) 0.04855(11) 0.30539(10) 0.0248(5) Uani 1 1 d . U . . .
H8 H 0.095081 0.069282 0.308501 0.030 Uiso 1 1 calc R . . . .
C33 C 0.07071(17) 0.80097(12) 0.00682(10) 0.0281(6) Uani 1 1 d . U . . .
H33 H 0.027634 0.830007 -0.006067 0.034 Uiso 1 1 calc R . . . .
C119 C 0.57674(16) 0.14137(11) 0.34450(11) 0.0278(6) Uani 1 1 d . U . . .
C64 C 0.31327(18) 0.59761(13) 0.63726(10) 0.0301(6) Uani 1 1 d . U . . .
H64 H 0.288074 0.630478 0.649075 0.036 Uiso 1 1 calc R . . . .
C77 C 0.15051(16) 0.15532(11) 0.34251(11) 0.0272(6) Uani 1 1 d . U . . .
C149 C 0.02023(17) 0.94410(12) -0.11477(9) 0.0272(6) Uani 1 1 d . U . . .
C29 C 0.29366(17) 0.85980(11) -0.09850(9) 0.0261(6) Uani 1 1 d . U . . .
H29 H 0.265790 0.893289 -0.117956 0.031 Uiso 1 1 calc R . . . .
C105 C 0.61282(17) -0.15798(11) 0.38489(10) 0.0266(6) Uani 1 1 d . U . . .
C74 C 0.10338(18) 0.50164(13) 0.66641(10) 0.0306(6) Uani 1 1 d . U . . .
H74 H 0.117427 0.483086 0.697914 0.037 Uiso 1 1 calc R . . . .
C67 C 0.38840(17) 0.50015(12) 0.60168(10) 0.0275(6) Uani 1 1 d . U . . .
H67 H 0.414178 0.467677 0.589505 0.033 Uiso 1 1 calc R . . . .
C34 C 0.06483(16) 0.75097(12) 0.03724(10) 0.0279(6) Uani 1 1 d . U . . .
H34 H 0.017142 0.737734 0.047635 0.033 Uiso 1 1 calc R . . . .
C173 C -0.03378(18) 0.46987(12) 0.13047(10) 0.0305(6) Uani 1 1 d . U . . .
H17A H -0.034972 0.467933 0.164833 0.046 Uiso 1 1 calc GR . . . .
H17B H -0.028042 0.431379 0.123819 0.046 Uiso 1 1 calc GR . . . .
H17C H -0.083501 0.493344 0.116759 0.046 Uiso 1 1 calc GR . . . .
C82 C 0.11217(17) 0.18917(12) 0.30127(13) 0.0336(7) Uani 1 1 d . U . . .
H82 H 0.128446 0.180499 0.271102 0.040 Uiso 1 1 calc R . . . .
C167 C -0.09634(19) 0.66890(13) 0.18633(12) 0.0347(7) Uani 1 1 d . U . . .
C143 C 0.64610(19) 0.85762(13) -0.17510(11) 0.0340(7) Uani 1 1 d . U . . .
C181 C 0.67922(18) 0.49735(12) 0.18089(11) 0.0317(6) Uani 1 1 d . U . . .
C78 C 0.1254(2) 0.16681(13) 0.38793(13) 0.0387(7) Uani 1 1 d . U . . .
H78 H 0.150538 0.142887 0.415340 0.046 Uiso 1 1 calc R . . . .
C124 C 0.60447(18) 0.15630(12) 0.38461(11) 0.0320(6) Uani 1 1 d . U . . .
H124 H 0.582707 0.144093 0.415006 0.038 Uiso 1 1 calc R . . . .
C185 C 0.58434(19) 0.67183(14) 0.26560(11) 0.0350(7) Uani 1 1 d . U . . .
C139 C 0.63537(18) 0.64532(13) -0.17898(10) 0.0295(6) Uani 1 1 d . U . . .
C14 C 0.47803(19) -0.16446(12) 0.32513(11) 0.0332(6) Uani 1 1 d . U . . .
H14 H 0.513311 -0.200131 0.332805 0.040 Uiso 1 1 calc R . . . .
C94 C 0.2090(3) -0.15833(14) 0.18267(12) 0.0482(9) Uani 1 1 d . U . . .
H94 H 0.189268 -0.177668 0.161547 0.058 Uiso 1 1 calc R . . . .
C95 C 0.2649(2) -0.12451(13) 0.16560(11) 0.0419(8) Uani 1 1 d . U . . .
C120 C 0.60728(18) 0.16066(13) 0.29847(11) 0.0328(6) Uani 1 1 d . U . . .
H120 H 0.587569 0.150606 0.271666 0.039 Uiso 1 1 calc R . . . .
C174 C 0.11725(18) 0.45656(12) 0.12801(10) 0.0303(6) Uani 1 1 d . U . . .
H17D H 0.162884 0.472158 0.112993 0.045 Uiso 1 1 calc GR . . . .
H17E H 0.119414 0.418568 0.120977 0.045 Uiso 1 1 calc GR . . . .
H17F H 0.119000 0.453840 0.162393 0.045 Uiso 1 1 calc GR . . . .
C89 C -0.0086(2) 0.23980(17) 0.22325(18) 0.0631(12) Uani 1 1 d . U . . .
H89A H 0.040085 0.216868 0.212648 0.095 Uiso 1 1 calc GR . . . .
H89B H -0.035965 0.265380 0.195781 0.095 Uiso 1 1 calc GR . . . .
H89C H -0.043799 0.214602 0.239361 0.095 Uiso 1 1 calc GR . . . .
C92 C 0.2077(2) -0.13396(13) 0.26067(11) 0.0379(7) Uani 1 1 d . U . . .
H92 H 0.188020 -0.136976 0.292314 0.046 Uiso 1 1 calc R . . . .
C157 C -0.0447(2) 0.93972(14) -0.14965(12) 0.0400(7) Uani 1 1 d . U . . .
C182 C 0.7297(2) 0.50452(15) 0.13414(13) 0.0485(9) Uani 1 1 d . U . . .
H18A H 0.694008 0.517016 0.106901 0.073 Uiso 1 1 calc GR . . . .
H18B H 0.764097 0.467997 0.131646 0.073 Uiso 1 1 calc GR . . . .
H18C H 0.762665 0.533050 0.134537 0.073 Uiso 1 1 calc GR . . . .
C122 C 0.69507(18) 0.20837(13) 0.33338(12) 0.0349(6) Uani 1 1 d . U . . .
H122 H 0.735337 0.230718 0.329876 0.042 Uiso 1 1 calc R . . . .
C81 C 0.04910(18) 0.23635(13) 0.30460(16) 0.0451(8) Uani 1 1 d . U . . .
C168 C -0.1202(2) 0.73438(14) 0.16804(13) 0.0408(7) Uani 1 1 d . U . . .
H16A H -0.073579 0.752037 0.168487 0.061 Uiso 1 1 calc GR . . . .
H16B H -0.162178 0.750606 0.188562 0.061 Uiso 1 1 calc GR . . . .
H16C H -0.139849 0.741676 0.135554 0.061 Uiso 1 1 calc GR . . . .
C13 C 0.41397(19) -0.15229(12) 0.29566(11) 0.0333(6) Uani 1 1 d . U . . .
H13 H 0.397940 -0.177162 0.278019 0.040 Uiso 1 1 calc R . . . .
C68 C 0.3970(2) 0.63480(14) 0.70506(11) 0.0352(7) Uani 1 1 d . U . . .
H68A H 0.391744 0.665973 0.677424 0.053 Uiso 1 1 calc GR . . . .
H68B H 0.432801 0.641575 0.727996 0.053 Uiso 1 1 calc GR . . . .
H68C H 0.344529 0.632961 0.719821 0.053 Uiso 1 1 calc GR . . . .
C123 C 0.6655(2) 0.18986(13) 0.37982(12) 0.0375(7) Uani 1 1 d . U . . .
C156 C 0.0819(2) 1.05730(13) -0.00741(11) 0.0359(7) Uani 1 1 d . U . . .
H15A H 0.025000 1.056775 -0.002250 0.054 Uiso 1 1 calc GR . . . .
H15B H 0.093961 1.091428 0.001604 0.054 Uiso 1 1 calc GR . . . .
H15C H 0.113239 1.023256 0.011974 0.054 Uiso 1 1 calc GR . . . .
C121 C 0.66718(18) 0.19495(13) 0.29216(11) 0.0334(6) Uani 1 1 d . U . . .
C159 C -0.1094(2) 0.99382(18) -0.15973(13) 0.0520(9) Uani 1 1 d . U . . .
H15D H -0.133854 1.002214 -0.129773 0.078 Uiso 1 1 calc GR . . . .
H15E H -0.150271 0.987910 -0.179935 0.078 Uiso 1 1 calc GR . . . .
H15F H -0.085400 1.025861 -0.175914 0.078 Uiso 1 1 calc GR . . . .
C183 C 0.6249(2) 0.45269(13) 0.17981(12) 0.0398(7) Uani 1 1 d . U . . .
H18D H 0.590969 0.449894 0.208305 0.060 Uiso 1 1 calc GR . . . .
H18E H 0.658395 0.415404 0.178855 0.060 Uiso 1 1 calc GR . . . .
H18F H 0.591356 0.464910 0.151602 0.060 Uiso 1 1 calc GR . . . .
C76 C -0.00506(19) 0.53068(15) 0.74125(10) 0.0369(7) Uani 1 1 d . U . . .
H76A H 0.000944 0.489121 0.746683 0.055 Uiso 1 1 calc GR . . . .
H76B H -0.047323 0.546067 0.762014 0.055 Uiso 1 1 calc GR . . . .
H76C H 0.045218 0.540748 0.748209 0.055 Uiso 1 1 calc GR . . . .
C19 C 0.62509(18) 0.01741(13) 0.38205(12) 0.0346(7) Uani 1 1 d . U . . .
H19 H 0.664756 0.037543 0.387687 0.041 Uiso 1 1 calc R . . . .
C158 C -0.0050(3) 0.9252(3) -0.19542(16) 0.0874(18) Uani 1 1 d . U . . .
H15G H 0.019593 0.956781 -0.211834 0.131 Uiso 1 1 calc GR . . . .
H15H H -0.045159 0.918742 -0.215873 0.131 Uiso 1 1 calc GR . . . .
H15I H 0.035937 0.890583 -0.187972 0.131 Uiso 1 1 calc GR . . . .
C18 C 0.63017(18) -0.04024(13) 0.39179(11) 0.0331(6) Uani 1 1 d . U . . .
H18 H 0.673063 -0.067644 0.407025 0.040 Uiso 1 1 calc R . . . .
C172 C 0.0355(2) 0.50087(14) 0.05343(10) 0.0342(7) Uani 1 1 d . U . . .
H17G H -0.014441 0.525309 0.041012 0.051 Uiso 1 1 calc GR . . . .
H17H H 0.038910 0.462720 0.046458 0.051 Uiso 1 1 calc GR . . . .
H17I H 0.080656 0.517148 0.038434 0.051 Uiso 1 1 calc GR . . . .
C184 C 0.7369(2) 0.47481(14) 0.22373(12) 0.0405(7) Uani 1 1 d . U . . .
H18G H 0.771742 0.502064 0.224453 0.061 Uiso 1 1 calc GR . . . .
H18H H 0.769334 0.437923 0.220353 0.061 Uiso 1 1 calc GR . . . .
H18I H 0.705776 0.470301 0.253284 0.061 Uiso 1 1 calc GR . . . .
C155 C 0.1928(2) 1.06378(15) -0.06881(14) 0.0472(8) Uani 1 1 d . U . . .
H15J H 0.226174 1.033524 -0.046703 0.071 Uiso 1 1 calc GR . . . .
H15K H 0.199313 1.100989 -0.063232 0.071 Uiso 1 1 calc GR . . . .
H15L H 0.208965 1.060430 -0.101441 0.071 Uiso 1 1 calc GR . . . .
C110 C 0.60036(19) -0.20204(13) 0.42251(11) 0.0352(7) Uani 1 1 d . U . . .
H110 H 0.550333 -0.199773 0.438531 0.042 Uiso 1 1 calc R . . . .
C187 C 0.5029(2) 0.67689(17) 0.29320(13) 0.0495(9) Uani 1 1 d . U . . .
H18J H 0.459975 0.697547 0.271461 0.074 Uiso 1 1 calc GR . . . .
H18K H 0.504928 0.697594 0.318915 0.074 Uiso 1 1 calc GR . . . .
H18L H 0.492774 0.638695 0.306498 0.074 Uiso 1 1 calc GR . . . .
C125 C 0.6998(2) 0.21445(14) 0.24083(12) 0.0395(7) Uani 1 1 d . U . . .
C106 C 0.6877(2) -0.16131(15) 0.36123(11) 0.0421(8) Uani 1 1 d . U . . .
H106 H 0.695716 -0.131836 0.335557 0.050 Uiso 1 1 calc R . . . .
C146 C 0.6684(3) 0.88614(16) -0.13451(13) 0.0503(9) Uani 1 1 d . U . . .
H14A H 0.621647 0.894327 -0.114186 0.075 Uiso 1 1 calc GR . . . .
H14B H 0.686173 0.921726 -0.148445 0.075 Uiso 1 1 calc GR . . . .
H14C H 0.711431 0.860184 -0.115560 0.075 Uiso 1 1 calc GR . . . .
C154 C 0.0507(2) 1.11079(13) -0.09134(12) 0.0425(8) Uani 1 1 d . U . . .
H15M H 0.061674 1.110450 -0.125037 0.064 Uiso 1 1 calc GR . . . .
H15N H 0.062763 1.145649 -0.083724 0.064 Uiso 1 1 calc GR . . . .
H15O H -0.005668 1.109559 -0.084439 0.064 Uiso 1 1 calc GR . . . .
C186 C 0.6008(2) 0.73289(14) 0.24453(13) 0.0430(8) Uani 1 1 d . U . . .
H18M H 0.649874 0.729715 0.225358 0.064 Uiso 1 1 calc GR . . . .
H18N H 0.606853 0.752425 0.270443 0.064 Uiso 1 1 calc GR . . . .
H18O H 0.556117 0.754688 0.224620 0.064 Uiso 1 1 calc GR . . . .
C141 C 0.6490(2) 0.58970(14) -0.14033(12) 0.0394(7) Uani 1 1 d . U . . .
H14D H 0.690772 0.591134 -0.118727 0.059 Uiso 1 1 calc GR . . . .
H14E H 0.665423 0.556638 -0.155586 0.059 Uiso 1 1 calc GR . . . .
H14F H 0.599410 0.586430 -0.122405 0.059 Uiso 1 1 calc GR . . . .
C80 C 0.0262(2) 0.24716(15) 0.35073(18) 0.0560(10) Uani 1 1 d . U . . .
H80 H -0.015736 0.278251 0.353483 0.067 Uiso 1 1 calc R . . . .
C93 C 0.1805(3) -0.16513(15) 0.22948(12) 0.0494(9) Uani 1 1 d . U . . .
C87 C 0.0134(2) 0.27587(15) 0.25837(19) 0.0618(12) Uani 1 1 d . U . . .
C145 C 0.7205(2) 0.84828(15) -0.20815(13) 0.0444(8) Uani 1 1 d . U . . .
H14G H 0.763406 0.820457 -0.190611 0.067 Uiso 1 1 calc GR . . . .
H14H H 0.738412 0.884504 -0.219047 0.067 Uiso 1 1 calc GR . . . .
H14I H 0.706453 0.834019 -0.235552 0.067 Uiso 1 1 calc GR . . . .
C108 C 0.7363(2) -0.25177(14) 0.41318(13) 0.0436(8) Uani 1 1 d . U . . .
H108 H 0.778128 -0.283301 0.422913 0.052 Uiso 1 1 calc R . . . .
C79 C 0.0636(2) 0.21323(15) 0.39321(16) 0.0531(10) Uani 1 1 d . U . . .
C170 C -0.0630(3) 0.65911(18) 0.23830(13) 0.0657(12) Uani 1 1 d . U . . .
H17J H -0.046691 0.618169 0.250494 0.099 Uiso 1 1 calc GR . . . .
H17K H -0.104746 0.675417 0.258941 0.099 Uiso 1 1 calc GR . . . .
H17L H -0.017040 0.677695 0.237636 0.099 Uiso 1 1 calc GR . . . .
C140 C 0.7147(2) 0.64586(15) -0.20892(12) 0.0423(8) Uani 1 1 d . U . . .
H14J H 0.706280 0.677740 -0.235990 0.063 Uiso 1 1 calc GR . . . .
H14K H 0.730088 0.609961 -0.220413 0.063 Uiso 1 1 calc GR . . . .
H14L H 0.757037 0.650223 -0.189024 0.063 Uiso 1 1 calc GR . . . .
C128 C 0.7409(2) 0.16048(15) 0.22100(13) 0.0455(8) Uani 1 1 d . U . . .
H12A H 0.783943 0.138618 0.242170 0.068 Uiso 1 1 calc GR . . . .
H12B H 0.762909 0.172261 0.189333 0.068 Uiso 1 1 calc GR . . . .
H12C H 0.701584 0.136731 0.219063 0.068 Uiso 1 1 calc GR . . . .
C169 C -0.1718(3) 0.6424(2) 0.1881(2) 0.0873(19) Uani 1 1 d . U . . .
H16D H -0.191162 0.646732 0.155813 0.131 Uiso 1 1 calc GR . . . .
H16E H -0.213258 0.661805 0.207106 0.131 Uiso 1 1 calc GR . . . .
H16F H -0.158697 0.601807 0.202385 0.131 Uiso 1 1 calc GR . . . .
C83 C 0.0458(3) 0.22904(18) 0.44527(18) 0.0659(11) Uani 1 1 d . U . . .
C107 C 0.7507(2) -0.20817(17) 0.37543(13) 0.0514(9) Uani 1 1 d . U . . .
C90 C -0.0634(3) 0.31943(19) 0.2679(3) 0.093(2) Uani 1 1 d . U . . .
H90A H -0.085767 0.341448 0.237688 0.140 Uiso 1 1 calc GR . . . .
H90B H -0.049605 0.345328 0.286918 0.140 Uiso 1 1 calc GR . . . .
H90C H -0.102902 0.298706 0.285201 0.140 Uiso 1 1 calc GR . . . .
C109 C 0.6628(2) -0.25030(14) 0.43678(13) 0.0446(8) Uani 1 1 d . U . . .
C142 C 0.5676(2) 0.64298(16) -0.21202(13) 0.0468(8) Uani 1 1 d . U . . .
H14M H 0.519174 0.638624 -0.193174 0.070 Uiso 1 1 calc GR . . . .
H14N H 0.583733 0.610525 -0.228030 0.070 Uiso 1 1 calc GR . . . .
H14O H 0.557134 0.678332 -0.235731 0.070 Uiso 1 1 calc GR . . . .
C188 C 0.6520(2) 0.64090(17) 0.30141(12) 0.0494(9) Uani 1 1 d . U . . .
H18P H 0.641477 0.603324 0.316422 0.074 Uiso 1 1 calc GR . . . .
H18Q H 0.653781 0.663604 0.325776 0.074 Uiso 1 1 calc GR . . . .
H18R H 0.703322 0.636370 0.284506 0.074 Uiso 1 1 calc GR . . . .
C127 C 0.7633(2) 0.25282(17) 0.24051(15) 0.0526(9) Uani 1 1 d . U . . .
H12D H 0.737808 0.288625 0.250032 0.079 Uiso 1 1 calc GR . . . .
H12E H 0.785935 0.261005 0.208528 0.079 Uiso 1 1 calc GR . . . .
H12F H 0.805751 0.232859 0.262768 0.079 Uiso 1 1 calc GR . . . .
C126 C 0.6294(2) 0.24909(16) 0.20838(13) 0.0478(8) Uani 1 1 d . U . . .
H12G H 0.589340 0.225457 0.207903 0.072 Uiso 1 1 calc GR . . . .
H12H H 0.649448 0.260285 0.176111 0.072 Uiso 1 1 calc GR . . . .
H12I H 0.605084 0.283264 0.220748 0.072 Uiso 1 1 calc GR . . . .
C97 C 0.2992(3) -0.12338(18) 0.11405(13) 0.0634(11) Uani 1 1 d . U . . .
C88 C 0.0781(3) 0.31032(17) 0.2343(2) 0.0744(14) Uani 1 1 d . U . . .
H88A H 0.125510 0.283777 0.226596 0.112 Uiso 1 1 calc GR . . . .
H88B H 0.092499 0.332781 0.256186 0.112 Uiso 1 1 calc GR . . . .
H88C H 0.056559 0.335894 0.205228 0.112 Uiso 1 1 calc GR . . . .
C98 C 0.3441(5) -0.0745(2) 0.09746(16) 0.100(2) Uani 1 1 d . U . . .
H98A H 0.309078 -0.038304 0.100258 0.150 Uiso 1 1 calc GR . . . .
H98B H 0.360784 -0.073702 0.064300 0.150 Uiso 1 1 calc GR . . . .
H98C H 0.391148 -0.080169 0.117174 0.150 Uiso 1 1 calc GR . . . .
C144 C 0.5766(2) 0.89932(16) -0.20481(15) 0.0573(10) Uani 1 1 d . U . . .
H14P H 0.563272 0.882276 -0.230800 0.086 Uiso 1 1 calc GR . . . .
H14Q H 0.593389 0.935490 -0.217845 0.086 Uiso 1 1 calc GR . . . .
H14R H 0.529636 0.906229 -0.184328 0.086 Uiso 1 1 calc GR . . . .
C99 C 0.3563(3) -0.1817(2) 0.11332(19) 0.0790(14) Uani 1 1 d . U . . .
H99A H 0.403568 -0.184543 0.132209 0.118 Uiso 1 1 calc GR . . . .
H99B H 0.372645 -0.184313 0.080572 0.118 Uiso 1 1 calc GR . . . .
H99C H 0.328616 -0.212919 0.126722 0.118 Uiso 1 1 calc GR . . . .
C129 C 0.6953(2) 0.20561(16) 0.42471(13) 0.0501(9) Uani 1 1 d . U . . .
C160 C -0.0917(4) 0.8911(3) -0.1255(2) 0.103(2) Uani 1 1 d . U . . .
H16G H -0.055988 0.853889 -0.122435 0.154 Uiso 1 1 calc GR . . . .
H16H H -0.137201 0.891843 -0.145115 0.154 Uiso 1 1 calc GR . . . .
H16I H -0.110777 0.897573 -0.093975 0.154 Uiso 1 1 calc GR . . . .
C111 C 0.8350(3) -0.2084(2) 0.34987(19) 0.0778(14) Uani 1 1 d . U . . .
C100 C 0.2295(4) -0.1177(3) 0.07817(16) 0.1012(19) Uani 1 1 d . U . . .
H10A H 0.202573 -0.150236 0.087365 0.152 Uiso 1 1 calc GR . . . .
H10B H 0.251727 -0.117172 0.046061 0.152 Uiso 1 1 calc GR . . . .
H10C H 0.191218 -0.082303 0.078864 0.152 Uiso 1 1 calc GR . . . .
C102 C 0.1059(3) -0.2180(2) 0.29955(16) 0.0662(12) Uani 1 1 d . U . . .
H10D H 0.156372 -0.232714 0.316356 0.099 Uiso 1 1 calc GR . . . .
H10E H 0.070913 -0.245978 0.307627 0.099 Uiso 1 1 calc GR . . . .
H10F H 0.080029 -0.182234 0.308922 0.099 Uiso 1 1 calc GR . . . .
C115 C 0.6482(3) -0.30276(18) 0.47484(16) 0.0650(11) Uani 1 1 d . U . . .
C117 C 0.7168(3) -0.3256(2) 0.5098(2) 0.0956(19) Uani 1 1 d . U . . .
H11A H 0.766033 -0.337337 0.492538 0.143 Uiso 1 1 calc GR . . . .
H11B H 0.704696 -0.358345 0.532739 0.143 Uiso 1 1 calc GR . . . .
H11C H 0.723638 -0.295601 0.526670 0.143 Uiso 1 1 calc GR . . . .
C101 C 0.1223(3) -0.2072(2) 0.24513(17) 0.0734(13) Uani 1 1 d . U . . .
C131 C 0.7729(3) 0.2317(2) 0.41458(18) 0.0709(12) Uani 1 1 d . U . . .
H13A H 0.815115 0.204264 0.402743 0.106 Uiso 1 1 calc GR . . . .
H13B H 0.790227 0.240090 0.443922 0.106 Uiso 1 1 calc GR . . . .
H13C H 0.761700 0.266860 0.390745 0.106 Uiso 1 1 calc GR . . . .
C104 C 0.1612(4) -0.2685(2) 0.2313(2) 0.0998(19) Uani 1 1 d . U . . .
H10G H 0.171849 -0.263307 0.197139 0.150 Uiso 1 1 calc GR . . . .
H10H H 0.123900 -0.294698 0.240087 0.150 Uiso 1 1 calc GR . . . .
H10I H 0.211118 -0.284237 0.248481 0.150 Uiso 1 1 calc GR . . . .
C130 C 0.6305(4) 0.2525(3) 0.4408(2) 0.0960(18) Uani 1 1 d . U . . .
H13D H 0.616505 0.284271 0.414014 0.144 Uiso 1 1 calc GR . . . .
H13E H 0.651197 0.266259 0.466618 0.144 Uiso 1 1 calc GR . . . .
H13F H 0.583079 0.236670 0.451832 0.144 Uiso 1 1 calc GR . . . .
C132 C 0.7116(5) 0.1539(3) 0.46470(19) 0.130(3) Uani 1 1 d . U . . .
H13G H 0.661271 0.147254 0.480384 0.194 Uiso 1 1 calc GR . . . .
H13H H 0.747107 0.160804 0.487738 0.194 Uiso 1 1 calc GR . . . .
H13I H 0.736958 0.120413 0.451732 0.194 Uiso 1 1 calc GR . . . .
C116 C 0.5670(4) -0.2933(3) 0.5014(2) 0.110(2) Uani 1 1 d . U . . .
H11D H 0.565529 -0.263363 0.519900 0.165 Uiso 1 1 calc GR . . . .
H11E H 0.560406 -0.328755 0.522705 0.165 Uiso 1 1 calc GR . . . .
H11F H 0.523709 -0.281661 0.478348 0.165 Uiso 1 1 calc GR . . . .
C112 C 0.8176(4) -0.2066(3) 0.2948(2) 0.109(2) Uani 1 1 d . U . . .
H11G H 0.784838 -0.234678 0.292654 0.163 Uiso 1 1 calc GR . . . .
H11H H 0.868207 -0.215446 0.277893 0.163 Uiso 1 1 calc GR . . . .
H11I H 0.789300 -0.168437 0.280574 0.163 Uiso 1 1 calc GR . . . .
C118 C 0.6404(5) -0.3534(2) 0.4473(2) 0.114(2) Uani 1 1 d . U . . .
H11J H 0.601844 -0.338530 0.421649 0.170 Uiso 1 1 calc GR . . . .
H11K H 0.622162 -0.384322 0.469619 0.170 Uiso 1 1 calc GR . . . .
H11L H 0.692417 -0.367888 0.434041 0.170 Uiso 1 1 calc GR . . . .
C103 C 0.0446(4) -0.1855(3) 0.2191(3) 0.120(3) Uani 1 1 d . U . . .
H10J H 0.017652 -0.150066 0.228768 0.181 Uiso 1 1 calc GR . . . .
H10K H 0.010594 -0.214051 0.226862 0.181 Uiso 1 1 calc GR . . . .
H10L H 0.055168 -0.178138 0.184921 0.181 Uiso 1 1 calc GR . . . .
C84 C 0.1128(4) 0.2543(3) 0.4576(2) 0.104(2) Uani 1 1 d . U . . .
H84A H 0.162819 0.226685 0.457834 0.157 Uiso 1 1 calc GR . . . .
H84B H 0.103000 0.264191 0.489112 0.157 Uiso 1 1 calc GR . . . .
H84C H 0.116558 0.288782 0.434135 0.157 Uiso 1 1 calc GR . . . .
C86 C -0.0339(4) 0.2774(3) 0.4415(3) 0.118(2) Uani 1 1 d . U . . .
H86A H -0.022338 0.313442 0.423476 0.176 Uiso 1 1 calc GR . . . .
H86B H -0.052673 0.282394 0.473427 0.176 Uiso 1 1 calc GR . . . .
H86C H -0.075276 0.265739 0.425389 0.176 Uiso 1 1 calc GR . . . .
C85 C 0.0266(5) 0.1770(3) 0.4783(3) 0.131(3) Uani 1 1 d . U . . .
H85A H -0.016210 0.163776 0.464864 0.196 Uiso 1 1 calc GR . . . .
H85B H 0.009344 0.186694 0.509173 0.196 Uiso 1 1 calc GR . . . .
H85C H 0.074148 0.146728 0.482403 0.196 Uiso 1 1 calc GR . . . .
C114 C 0.8939(4) -0.2603(3) 0.3664(3) 0.148(3) Uani 1 1 d . U . . .
H11M H 0.907356 -0.261879 0.399409 0.222 Uiso 1 1 calc GR . . . .
H11N H 0.942141 -0.259884 0.346580 0.222 Uiso 1 1 calc GR . . . .
H11O H 0.871701 -0.293795 0.364226 0.222 Uiso 1 1 calc GR . . . .
C113 C 0.8635(4) -0.1531(3) 0.3488(3) 0.131(2) Uani 1 1 d . U . . .
H11P H 0.820683 -0.120828 0.337443 0.196 Uiso 1 1 calc R . . . .
H11Q H 0.878529 -0.151292 0.380868 0.196 Uiso 1 1 calc R . . . .
H11R H 0.909867 -0.151407 0.327559 0.196 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni2 N9 1.937(2) . ?
Ni2 N11 1.921(2) . ?
Ni2 N10 1.913(2) . ?
Ni2 N12 1.912(2) . ?
Ni1 N1 1.936(2) . ?
Ni1 N3 1.919(2) . ?
Ni1 N2 1.918(2) . ?
Ni1 N4 1.917(2) . ?
O1 C65 1.372(3) . ?
O1 C68 1.425(4) . ?
O2 C73 1.366(3) . ?
O2 C76 1.426(3) . ?
N9 C37 1.391(3) . ?
N9 C40 1.388(3) . ?
N11 C27 1.381(3) . ?
N11 C30 1.380(3) . ?
N10 C35 1.378(3) . ?
N10 C32 1.387(3) . ?
N12 C25 1.387(3) . ?
N12 C22 1.377(3) . ?
N8 C41 1.361(3) . ?
N8 C38 1.327(3) . ?
N1 C5 1.383(3) . ?
N1 C2 1.387(3) . ?
N7 C42 1.358(3) . ?
N7 C39 1.322(3) . ?
N6 C57 1.363(3) . ?
N6 C4 1.327(3) . ?
N3 C12 1.381(3) . ?
N3 C15 1.383(3) . ?
N2 C10 1.386(3) . ?
N2 C7 1.376(3) . ?
N5 C56 1.357(3) . ?
N5 C3 1.323(3) . ?
N14 C48 1.368(3) . ?
N14 C69 1.322(3) . ?
N4 C17 1.381(3) . ?
N4 C20 1.371(4) . ?
N13 C47 1.361(3) . ?
N13 C61 1.319(4) . ?
C37 C38 1.458(3) . ?
C37 C36 1.382(4) . ?
C25 C26 1.386(4) . ?
C25 C24 1.433(4) . ?
C40 C21 1.382(4) . ?
C40 C39 1.453(3) . ?
C10 C11 1.390(4) . ?
C10 C9 1.425(4) . ?
C22 C21 1.398(3) . ?
C22 C23 1.437(4) . ?
C42 C41 1.432(4) . ?
C42 C43 1.420(3) . ?
C59 C58 1.358(3) . ?
C59 C54 1.435(3) . ?
C59 C60 1.523(3) . ?
C41 C46 1.423(3) . ?
C27 C26 1.389(4) . ?
C27 C28 1.432(4) . ?
C50 C51 1.430(3) . ?
C50 C49 1.361(3) . ?
C50 C60 1.520(3) . ?
C6 C7 1.394(4) . ?
C6 C5 1.382(4) . ?
C6 C77 1.497(4) . ?
C58 C57 1.424(3) . ?
C51 C53 1.520(3) . ?
C51 C52 1.365(4) . ?
C30 C31 1.388(4) . ?
C30 C29 1.434(4) . ?
C49 C48 1.419(3) . ?
C45 C44 1.433(3) . ?
C45 C46 1.361(3) . ?
C45 C60 1.524(3) . ?
C21 C175 1.491(3) . ?
C44 C53 1.519(3) . ?
C44 C43 1.360(3) . ?
C38 C39 1.412(4) . ?
C35 C36 1.393(4) . ?
C35 C34 1.437(4) . ?
C48 C47 1.411(4) . ?
C53 C54 1.519(3) . ?
C31 C32 1.384(4) . ?
C31 C147 1.492(3) . ?
C32 C33 1.427(4) . ?
C165 C166 1.395(4) . ?
C165 C164 1.397(4) . ?
C165 C171 1.534(4) . ?
C11 C91 1.498(4) . ?
C11 C12 1.388(4) . ?
C7 C8 1.429(4) . ?
C36 C161 1.501(4) . ?
C5 C4 1.457(3) . ?
C57 C56 1.436(4) . ?
C54 C55 1.355(4) . ?
C2 C1 1.373(4) . ?
C2 C3 1.453(3) . ?
C175 C180 1.394(4) . ?
C175 C176 1.392(4) . ?
C47 C52 1.418(4) . ?
C180 C179 1.388(4) . ?
C56 C55 1.421(4) . ?
C134 C133 1.389(4) . ?
C134 C135 1.398(4) . ?
C166 C161 1.385(4) . ?
C164 C163 1.399(4) . ?
C152 C151 1.400(4) . ?
C152 C147 1.384(4) . ?
C133 C26 1.499(3) . ?
C133 C138 1.393(4) . ?
C179 C178 1.392(4) . ?
C179 C181 1.541(4) . ?
C176 C177 1.394(4) . ?
C161 C162 1.397(4) . ?
C4 C3 1.406(4) . ?
C70 C69 1.481(4) . ?
C70 C71 1.391(4) . ?
C70 C75 1.392(4) . ?
C69 C61 1.443(4) . ?
C91 C96 1.391(4) . ?
C91 C92 1.374(4) . ?
C138 C137 1.397(4) . ?
C1 C20 1.396(4) . ?
C1 C119 1.497(4) . ?
C136 C137 1.394(4) . ?
C136 C135 1.400(4) . ?
C151 C150 1.392(4) . ?
C151 C153 1.535(4) . ?
C12 C13 1.433(4) . ?
C171 C173 1.522(4) . ?
C171 C174 1.538(4) . ?
C171 C172 1.532(4) . ?
C147 C148 1.395(4) . ?
C137 C143 1.536(4) . ?
C162 C163 1.394(4) . ?
C135 C139 1.537(4) . ?
C163 C167 1.541(4) . ?
C15 C16 1.384(4) . ?
C15 C14 1.427(4) . ?
C148 C149 1.393(4) . ?
C24 C23 1.350(4) . ?
C17 C16 1.382(4) . ?
C17 C18 1.437(4) . ?
C16 C105 1.499(4) . ?
C177 C178 1.398(4) . ?
C177 C185 1.539(4) . ?
C61 C62 1.483(4) . ?
C73 C72 1.395(4) . ?
C73 C74 1.382(4) . ?
C28 C29 1.350(4) . ?
C66 C65 1.396(4) . ?
C66 C67 1.375(4) . ?
C150 C149 1.393(4) . ?
C9 C8 1.347(4) . ?
C62 C63 1.386(4) . ?
C62 C67 1.398(4) . ?
C71 C72 1.379(4) . ?
C65 C64 1.381(4) . ?
C20 C19 1.436(4) . ?
C96 C95 1.393(4) . ?
C75 C74 1.385(4) . ?
C63 C64 1.391(4) . ?
C153 C156 1.531(4) . ?
C153 C155 1.534(4) . ?
C153 C154 1.523(4) . ?
C33 C34 1.344(4) . ?
C119 C124 1.377(4) . ?
C119 C120 1.397(4) . ?
C77 C82 1.385(4) . ?
C77 C78 1.390(4) . ?
C149 C157 1.535(4) . ?
C105 C110 1.379(4) . ?
C105 C106 1.387(4) . ?
C82 C81 1.401(4) . ?
C167 C168 1.526(4) . ?
C167 C170 1.552(5) . ?
C167 C169 1.517(5) . ?
C143 C146 1.537(5) . ?
C143 C145 1.527(4) . ?
C143 C144 1.538(5) . ?
C181 C182 1.530(4) . ?
C181 C183 1.538(4) . ?
C181 C184 1.529(4) . ?
C78 C79 1.387(5) . ?
C124 C123 1.405(4) . ?
C185 C187 1.534(5) . ?
C185 C186 1.536(4) . ?
C185 C188 1.531(5) . ?
C139 C141 1.530(4) . ?
C139 C140 1.540(4) . ?
C139 C142 1.520(4) . ?
C14 C13 1.341(4) . ?
C94 C95 1.365(5) . ?
C94 C93 1.371(5) . ?
C95 C97 1.533(5) . ?
C120 C121 1.400(4) . ?
C89 C87 1.535(6) . ?
C92 C93 1.402(4) . ?
C157 C159 1.504(4) . ?
C157 C158 1.493(5) . ?
C157 C160 1.558(6) . ?
C122 C123 1.396(5) . ?
C122 C121 1.390(4) . ?
C81 C80 1.396(6) . ?
C81 C87 1.523(6) . ?
C123 C129 1.522(5) . ?
C121 C125 1.538(4) . ?
C19 C18 1.337(4) . ?
C110 C109 1.404(4) . ?
C125 C128 1.532(5) . ?
C125 C127 1.534(5) . ?
C125 C126 1.530(5) . ?
C106 C107 1.390(5) . ?
C80 C79 1.406(6) . ?
C93 C101 1.526(6) . ?
C87 C90 1.538(5) . ?
C87 C88 1.540(6) . ?
C108 C107 1.383(5) . ?
C108 C109 1.369(5) . ?
C79 C83 1.586(6) . ?
C83 C84 1.461(7) . ?
C83 C86 1.579(7) . ?
C83 C85 1.480(7) . ?
C107 C111 1.553(6) . ?
C109 C115 1.532(5) . ?
C97 C98 1.498(7) . ?
C97 C99 1.532(6) . ?
C97 C100 1.551(7) . ?
C129 C131 1.540(6) . ?
C129 C130 1.521(7) . ?
C129 C132 1.490(6) . ?
C111 C112 1.583(8) . ?
C111 C114 1.437(7) . ?
C111 C113 1.487(9) . ?
C102 C101 1.525(6) . ?
C115 C117 1.500(6) . ?
C115 C116 1.520(7) . ?
C115 C118 1.589(7) . ?
C101 C104 1.594(7) . ?
C101 C103 1.476(7) . ?

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
N11 Ni2 N9 178.52(9) . . ?
N10 Ni2 N9 89.88(9) . . ?
N10 Ni2 N11 90.38(9) . . ?
N12 Ni2 N9 90.99(9) . . ?
N12 Ni2 N11 88.78(9) . . ?
N12 Ni2 N10 178.58(9) . . ?
N3 Ni1 N1 177.18(9) . . ?
N2 Ni1 N1 90.16(9) . . ?
N2 Ni1 N3 89.89(9) . . ?
N4 Ni1 N1 90.64(9) . . ?
N4 Ni1 N3 89.42(9) . . ?
N4 Ni1 N2 177.68(9) . . ?
C65 O1 C68 116.6(2) . . ?
C73 O2 C76 117.3(2) . . ?
C37 N9 Ni2 126.41(17) . . ?
C40 N9 Ni2 125.09(17) . . ?
C40 N9 C37 108.5(2) . . ?
C27 N11 Ni2 128.20(17) . . ?
C30 N11 Ni2 126.56(17) . . ?
C30 N11 C27 105.2(2) . . ?
C35 N10 Ni2 127.46(17) . . ?
C35 N10 C32 105.1(2) . . ?
C32 N10 Ni2 127.46(18) . . ?
C25 N12 Ni2 127.91(17) . . ?
C22 N12 Ni2 127.03(17) . . ?
C22 N12 C25 105.0(2) . . ?
C38 N8 C41 113.9(2) . . ?
C5 N1 Ni1 126.52(17) . . ?
C5 N1 C2 108.2(2) . . ?
C2 N1 Ni1 125.11(17) . . ?
C39 N7 C42 114.0(2) . . ?
C4 N6 C57 113.9(2) . . ?
C12 N3 Ni1 126.88(17) . . ?
C12 N3 C15 105.0(2) . . ?
C15 N3 Ni1 127.98(18) . . ?
C10 N2 Ni1 127.76(17) . . ?
C7 N2 Ni1 127.27(17) . . ?
C7 N2 C10 104.9(2) . . ?
C3 N5 C56 113.8(2) . . ?
C69 N14 C48 117.4(2) . . ?
C17 N4 Ni1 127.81(19) . . ?
C20 N4 Ni1 127.07(18) . . ?
C20 N4 C17 105.1(2) . . ?
C61 N13 C47 118.0(2) . . ?
N9 C37 C38 108.9(2) . . ?
C36 C37 N9 125.5(2) . . ?
C36 C37 C38 125.3(2) . . ?
N12 C25 C24 110.2(2) . . ?
C26 C25 N12 125.2(2) . . ?
C26 C25 C24 123.8(2) . . ?
N9 C40 C39 108.9(2) . . ?
C21 C40 N9 126.1(2) . . ?
C21 C40 C39 124.4(2) . . ?
N2 C10 C11 124.6(2) . . ?
N2 C10 C9 110.2(2) . . ?
C11 C10 C9 125.0(2) . . ?
N12 C22 C21 124.6(2) . . ?
N12 C22 C23 110.5(2) . . ?
C21 C22 C23 124.4(2) . . ?
N7 C42 C41 122.3(2) . . ?
N7 C42 C43 118.0(2) . . ?
C43 C42 C41 119.7(2) . . ?
C58 C59 C54 120.8(2) . . ?
C58 C59 C60 126.7(2) . . ?
C54 C59 C60 112.4(2) . . ?
N8 C41 C42 122.1(2) . . ?
N8 C41 C46 118.8(2) . . ?
C46 C41 C42 119.1(2) . . ?
N11 C27 C26 124.7(2) . . ?
N11 C27 C28 110.2(2) . . ?
C26 C27 C28 124.7(2) . . ?
C51 C50 C60 112.8(2) . . ?
C49 C50 C51 120.6(2) . . ?
C49 C50 C60 126.6(2) . . ?
C7 C6 C77 120.0(2) . . ?
C5 C6 C7 121.5(2) . . ?
C5 C6 C77 117.9(2) . . ?
C59 C58 C57 119.5(2) . . ?
C50 C51 C53 112.9(2) . . ?
C52 C51 C50 121.4(2) . . ?
C52 C51 C53 125.7(2) . . ?
N11 C30 C31 125.3(2) . . ?
N11 C30 C29 110.3(2) . . ?
C31 C30 C29 123.5(2) . . ?
C50 C49 C48 119.2(2) . . ?
C44 C45 C60 112.9(2) . . ?
C46 C45 C44 120.4(2) . . ?
C46 C45 C60 126.7(2) . . ?
C40 C21 C22 121.8(2) . . ?
C40 C21 C175 120.0(2) . . ?
C22 C21 C175 117.8(2) . . ?
C45 C44 C53 112.7(2) . . ?
C43 C44 C45 121.2(2) . . ?
C43 C44 C53 126.1(2) . . ?
N8 C38 C37 129.8(2) . . ?
N8 C38 C39 123.6(2) . . ?
C39 C38 C37 106.6(2) . . ?
N10 C35 C36 125.3(2) . . ?
N10 C35 C34 110.2(2) . . ?
C36 C35 C34 124.2(2) . . ?
N14 C48 C49 119.1(2) . . ?
N14 C48 C47 121.1(2) . . ?
C47 C48 C49 119.8(2) . . ?
N7 C39 C40 129.0(2) . . ?
N7 C39 C38 123.8(2) . . ?
C38 C39 C40 107.1(2) . . ?
C44 C53 C51 106.31(19) . . ?
C54 C53 C51 105.79(19) . . ?
C54 C53 C44 105.78(19) . . ?
C30 C31 C147 118.0(2) . . ?
C32 C31 C30 121.7(2) . . ?
C32 C31 C147 120.1(2) . . ?
C44 C43 C42 119.4(2) . . ?
N10 C32 C33 110.1(2) . . ?
C31 C32 N10 124.6(2) . . ?
C31 C32 C33 125.0(2) . . ?
C166 C165 C164 117.8(2) . . ?
C166 C165 C171 119.7(2) . . ?
C164 C165 C171 122.5(2) . . ?
C10 C11 C91 120.6(2) . . ?
C12 C11 C10 121.4(2) . . ?
C12 C11 C91 118.0(2) . . ?
C45 C46 C41 120.0(2) . . ?
N2 C7 C6 124.8(2) . . ?
N2 C7 C8 110.4(2) . . ?
C6 C7 C8 124.1(2) . . ?
C37 C36 C35 121.2(2) . . ?
C37 C36 C161 120.4(2) . . ?
C35 C36 C161 118.3(2) . . ?
N1 C5 C4 109.0(2) . . ?
C6 C5 N1 125.7(2) . . ?
C6 C5 C4 124.9(2) . . ?
N6 C57 C58 118.5(2) . . ?
N6 C57 C56 121.9(2) . . ?
C58 C57 C56 119.6(2) . . ?
C59 C54 C53 113.0(2) . . ?
C55 C54 C59 121.0(2) . . ?
C55 C54 C53 126.0(2) . . ?
N1 C2 C3 109.2(2) . . ?
C1 C2 N1 125.9(2) . . ?
C1 C2 C3 124.3(2) . . ?
C180 C175 C21 119.9(2) . . ?
C176 C175 C21 120.8(2) . . ?
C176 C175 C180 119.3(2) . . ?
N13 C47 C48 120.7(2) . . ?
N13 C47 C52 118.8(2) . . ?
C48 C47 C52 120.4(2) . . ?
C179 C180 C175 121.1(2) . . ?
N5 C56 C57 122.4(2) . . ?
N5 C56 C55 118.6(2) . . ?
C55 C56 C57 119.0(2) . . ?
C133 C134 C135 121.2(2) . . ?
C59 C60 C45 105.91(19) . . ?
C50 C60 C59 104.88(18) . . ?
C50 C60 C45 107.04(19) . . ?
C161 C166 C165 121.6(2) . . ?
C165 C164 C163 122.1(2) . . ?
C51 C52 C47 118.4(2) . . ?
C147 C152 C151 121.2(2) . . ?
C134 C133 C26 119.3(2) . . ?
C134 C133 C138 119.8(2) . . ?
C138 C133 C26 120.9(2) . . ?
C180 C179 C178 118.4(2) . . ?
C180 C179 C181 118.6(2) . . ?
C178 C179 C181 123.1(2) . . ?
C175 C176 C177 121.0(2) . . ?
C25 C26 C27 120.7(2) . . ?
C25 C26 C133 119.1(2) . . ?
C27 C26 C133 119.9(2) . . ?
C166 C161 C36 119.4(2) . . ?
C166 C161 C162 119.3(2) . . ?
C162 C161 C36 121.3(2) . . ?
N6 C4 C5 129.3(2) . . ?
N6 C4 C3 123.7(2) . . ?
C3 C4 C5 106.9(2) . . ?
C71 C70 C69 119.9(2) . . ?
C71 C70 C75 118.2(2) . . ?
C75 C70 C69 121.9(3) . . ?
N14 C69 C70 116.7(2) . . ?
N14 C69 C61 121.3(2) . . ?
C61 C69 C70 121.9(2) . . ?
C96 C91 C11 118.1(3) . . ?
C92 C91 C11 122.2(2) . . ?
C92 C91 C96 119.6(3) . . ?
C133 C138 C137 120.8(2) . . ?
C54 C55 C56 119.9(2) . . ?
C2 C1 C20 121.2(2) . . ?
C2 C1 C119 121.7(2) . . ?
C20 C1 C119 117.0(2) . . ?
C137 C136 C135 122.8(2) . . ?
C152 C151 C153 118.6(2) . . ?
C150 C151 C152 117.6(2) . . ?
C150 C151 C153 123.8(2) . . ?
N3 C12 C11 125.1(2) . . ?
N3 C12 C13 110.4(2) . . ?
C11 C12 C13 123.8(3) . . ?
C165 C171 C174 109.1(2) . . ?
C173 C171 C165 113.3(2) . . ?
C173 C171 C174 108.8(2) . . ?
C173 C171 C172 107.6(2) . . ?
C172 C171 C165 108.8(2) . . ?
C172 C171 C174 109.1(2) . . ?
C152 C147 C31 119.5(2) . . ?
C152 C147 C148 119.6(2) . . ?
C148 C147 C31 120.9(2) . . ?
C138 C137 C143 119.8(2) . . ?
C136 C137 C138 117.9(3) . . ?
C136 C137 C143 122.2(2) . . ?
C163 C162 C161 121.0(2) . . ?
C134 C135 C136 117.5(2) . . ?
C134 C135 C139 120.3(2) . . ?
C136 C135 C139 122.2(2) . . ?
C164 C163 C167 120.8(2) . . ?
C162 C163 C164 118.2(2) . . ?
C162 C163 C167 120.9(2) . . ?
N3 C15 C16 125.1(2) . . ?
N3 C15 C14 109.8(2) . . ?
C16 C15 C14 124.7(2) . . ?
C149 C148 C147 120.9(3) . . ?
C23 C24 C25 107.2(2) . . ?
N4 C17 C16 124.8(3) . . ?
N4 C17 C18 109.8(2) . . ?
C16 C17 C18 124.7(2) . . ?
C15 C16 C105 119.0(2) . . ?
C17 C16 C15 121.6(2) . . ?
C17 C16 C105 118.8(3) . . ?
N5 C3 C2 129.2(2) . . ?
N5 C3 C4 124.1(2) . . ?
C4 C3 C2 106.6(2) . . ?
C176 C177 C178 118.1(2) . . ?
C176 C177 C185 119.4(2) . . ?
C178 C177 C185 122.5(2) . . ?
N13 C61 C69 121.1(2) . . ?
N13 C61 C62 115.3(2) . . ?
C69 C61 C62 123.6(2) . . ?
O2 C73 C72 115.3(2) . . ?
O2 C73 C74 125.1(2) . . ?
C74 C73 C72 119.6(3) . . ?
C29 C28 C27 107.2(2) . . ?
C67 C66 C65 119.7(3) . . ?
C151 C150 C149 122.8(2) . . ?
C8 C9 C10 107.2(2) . . ?
C63 C62 C61 122.0(3) . . ?
C63 C62 C67 118.4(2) . . ?
C67 C62 C61 119.5(2) . . ?
C72 C71 C70 121.1(2) . . ?
O1 C65 C66 115.6(2) . . ?
O1 C65 C64 124.5(3) . . ?
C64 C65 C66 119.9(2) . . ?
N4 C20 C1 125.3(2) . . ?
N4 C20 C19 110.7(2) . . ?
C1 C20 C19 124.0(3) . . ?
C71 C72 C73 120.0(3) . . ?
C24 C23 C22 107.0(2) . . ?
C91 C96 C95 120.8(3) . . ?
C74 C75 C70 121.2(3) . . ?
C179 C178 C177 122.0(2) . . ?
C62 C63 C64 121.0(3) . . ?
C156 C153 C151 108.8(2) . . ?
C156 C153 C155 108.3(3) . . ?
C155 C153 C151 109.9(2) . . ?
C154 C153 C151 112.3(2) . . ?
C154 C153 C156 108.9(2) . . ?
C154 C153 C155 108.6(3) . . ?
C9 C8 C7 107.1(2) . . ?
C34 C33 C32 107.5(2) . . ?
C124 C119 C1 121.6(3) . . ?
C124 C119 C120 120.5(3) . . ?
C120 C119 C1 117.8(3) . . ?
C65 C64 C63 119.8(3) . . ?
C82 C77 C6 119.4(3) . . ?
C82 C77 C78 120.4(3) . . ?
C78 C77 C6 119.8(3) . . ?
C148 C149 C157 119.1(3) . . ?
C150 C149 C148 117.9(3) . . ?
C150 C149 C157 122.9(2) . . ?
C28 C29 C30 107.0(2) . . ?
C110 C105 C16 121.2(3) . . ?
C110 C105 C106 119.7(3) . . ?
C106 C105 C16 119.1(3) . . ?
C73 C74 C75 119.9(3) . . ?
C66 C67 C62 121.1(3) . . ?
C33 C34 C35 107.0(2) . . ?
C77 C82 C81 120.6(3) . . ?
C163 C167 C170 107.6(3) . . ?
C168 C167 C163 111.6(2) . . ?
C168 C167 C170 107.8(3) . . ?
C169 C167 C163 112.0(3) . . ?
C169 C167 C168 108.6(3) . . ?
C169 C167 C170 109.2(4) . . ?
C137 C143 C146 110.7(2) . . ?
C137 C143 C144 108.1(3) . . ?
C146 C143 C144 109.0(3) . . ?
C145 C143 C137 112.5(2) . . ?
C145 C143 C146 107.9(3) . . ?
C145 C143 C144 108.5(3) . . ?
C182 C181 C179 108.8(2) . . ?
C182 C181 C183 109.6(3) . . ?
C183 C181 C179 108.8(2) . . ?
C184 C181 C179 112.1(2) . . ?
C184 C181 C182 108.8(3) . . ?
C184 C181 C183 108.7(2) . . ?
C79 C78 C77 121.4(4) . . ?
C119 C124 C123 120.3(3) . . ?
C187 C185 C177 108.7(3) . . ?
C187 C185 C186 109.5(3) . . ?
C186 C185 C177 109.5(2) . . ?
C188 C185 C177 112.7(3) . . ?
C188 C185 C187 108.4(3) . . ?
C188 C185 C186 107.9(3) . . ?
C135 C139 C140 112.2(2) . . ?
C141 C139 C135 111.1(2) . . ?
C141 C139 C140 107.1(3) . . ?
C142 C139 C135 109.0(2) . . ?
C142 C139 C141 108.7(3) . . ?
C142 C139 C140 108.7(3) . . ?
C13 C14 C15 108.0(2) . . ?
C95 C94 C93 123.1(3) . . ?
C96 C95 C97 122.1(4) . . ?
C94 C95 C96 117.9(3) . . ?
C94 C95 C97 119.8(3) . . ?
C119 C120 C121 120.8(3) . . ?
C91 C92 C93 120.2(3) . . ?
C149 C157 C160 109.2(3) . . ?
C159 C157 C149 112.8(3) . . ?
C159 C157 C160 104.4(4) . . ?
C158 C157 C149 109.7(3) . . ?
C158 C157 C159 111.2(3) . . ?
C158 C157 C160 109.5(4) . . ?
C121 C122 C123 123.1(3) . . ?
C82 C81 C87 119.2(4) . . ?
C80 C81 C82 117.6(4) . . ?
C80 C81 C87 123.1(3) . . ?
C14 C13 C12 106.6(3) . . ?
C124 C123 C129 119.3(3) . . ?
C122 C123 C124 117.9(3) . . ?
C122 C123 C129 122.8(3) . . ?
C120 C121 C125 118.9(3) . . ?
C122 C121 C120 117.3(3) . . ?
C122 C121 C125 123.7(3) . . ?
C18 C19 C20 106.8(3) . . ?
C19 C18 C17 107.5(3) . . ?
C105 C110 C109 120.4(3) . . ?
C128 C125 C121 108.9(3) . . ?
C128 C125 C127 107.8(3) . . ?
C127 C125 C121 111.9(3) . . ?
C126 C125 C121 109.5(3) . . ?
C126 C125 C128 110.4(3) . . ?
C126 C125 C127 108.5(3) . . ?
C105 C106 C107 120.8(3) . . ?
C81 C80 C79 123.1(3) . . ?
C94 C93 C92 118.3(3) . . ?
C94 C93 C101 118.2(3) . . ?
C92 C93 C101 123.5(3) . . ?
C89 C87 C90 108.2(3) . . ?
C89 C87 C88 109.0(4) . . ?
C81 C87 C89 110.6(3) . . ?
C81 C87 C90 112.6(4) . . ?
C81 C87 C88 108.1(3) . . ?
C90 C87 C88 108.4(4) . . ?
C109 C108 C107 122.6(3) . . ?
C78 C79 C80 117.1(3) . . ?
C78 C79 C83 118.8(4) . . ?
C80 C79 C83 123.8(3) . . ?
C84 C83 C79 108.4(3) . . ?
C84 C83 C86 107.8(5) . . ?
C84 C83 C85 118.4(6) . . ?
C86 C83 C79 107.3(4) . . ?
C85 C83 C79 107.8(4) . . ?
C85 C83 C86 106.7(5) . . ?
C106 C107 C111 119.1(4) . . ?
C108 C107 C106 118.1(3) . . ?
C108 C107 C111 122.7(3) . . ?
C110 C109 C115 121.6(3) . . ?
C108 C109 C110 118.4(3) . . ?
C108 C109 C115 119.8(3) . . ?
C95 C97 C100 110.2(4) . . ?
C98 C97 C95 112.4(3) . . ?
C98 C97 C99 109.9(5) . . ?
C98 C97 C100 108.9(4) . . ?
C99 C97 C95 107.9(3) . . ?
C99 C97 C100 107.4(4) . . ?
C123 C129 C131 112.3(3) . . ?
C130 C129 C123 108.6(3) . . ?
C130 C129 C131 106.2(4) . . ?
C132 C129 C123 111.1(3) . . ?
C132 C129 C131 108.8(4) . . ?
C132 C129 C130 109.7(5) . . ?
C107 C111 C112 104.5(4) . . ?
C114 C111 C107 113.7(4) . . ?
C114 C111 C112 107.5(6) . . ?
C114 C111 C113 114.9(6) . . ?
C113 C111 C107 111.5(4) . . ?
C113 C111 C112 103.4(5) . . ?
C109 C115 C118 107.8(4) . . ?
C117 C115 C109 112.9(4) . . ?
C117 C115 C116 110.9(5) . . ?
C117 C115 C118 107.6(4) . . ?
C116 C115 C109 114.3(3) . . ?
C116 C115 C118 102.6(5) . . ?
C93 C101 C104 109.2(5) . . ?
C102 C101 C93 112.8(3) . . ?
C102 C101 C104 107.2(4) . . ?
C103 C101 C93 110.2(4) . . ?
C103 C101 C102 109.6(5) . . ?
C103 C101 C104 107.6(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 0.183 0.250 -0.075 4543 758 ' '
2 0.119 0.642 0.639 7 0 ' '
3 0.881 0.358 0.361 7 0 ' '

_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 1.534
_oxdiff_exptl_absorpt_empirical_full_min 0.734
####################################################################### 
# 
# 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_367_sq
_database_code_depnum_ccdc_archive 'CCDC 2061484'
loop_
_audit_author_name
_audit_author_address
'yan Fan'
;Hunan Normal University
China
;
_audit_update_record             
;
2021-02-06 deposited with the CCDC.	2021-09-01 downloaded from the CCDC.
;
_audit_creation_date             2021-02-01
_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         'C116 H108 N12 Ni'
_chemical_formula_sum            'C116 H108 N12 Ni'
_chemical_formula_weight         1728.85
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C100 N12 H200 Ni1 O1 Cl1'
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/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   9.47195(18)
_cell_length_b                   33.8469(6)
_cell_length_c                   34.0796(6)
_cell_angle_alpha                90
_cell_angle_beta                 92.7229(17)
_cell_angle_gamma                90
_cell_volume                     10913.5(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    31501
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      72.3810
_cell_measurement_theta_min      4.1300
_shelx_estimated_absorpt_T_max   0.994
_shelx_estimated_absorpt_T_min   0.939
_exptl_absorpt_coefficient_mu    0.635
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.33519
_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    1.052
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3664
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0839
_diffrn_reflns_av_unetI/netI     0.0522
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_k_min       -40
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            146801
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        66.600
_diffrn_reflns_theta_max         66.600
_diffrn_reflns_theta_min         4.109
_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     10.00  51.00   1.00    3.00    --   34.73  19.00 -30.00   41
  2  ω     58.00 103.00   1.00    3.00    --   34.73  19.00 -30.00   45
  3  ω     66.00 102.00   1.00    3.00    --   34.73  77.00-120.00   36
  4  ω     68.00 102.00   1.00    3.00    --   34.73  57.00-150.00   34
  5  ω    131.00 174.00   1.00   10.00    --  107.46  61.00-120.00   43
  6  ω    121.00 170.00   1.00   10.00    --  107.46  77.00 -90.00   49
  7  ω    125.00 175.00   1.00   10.00    --  107.46  77.00   0.00   50
  8  ω    128.00 158.00   1.00   10.00    --  107.46  77.00  30.00   30
  9  ω    132.00 158.00   1.00   10.00    --  107.46  77.00  90.00   26
 10  ω    124.00 157.00   1.00   10.00    --  107.46  77.00 150.00   33
 11  ω    113.00 175.00   1.00   10.00    --  107.46  77.00 120.00   62
 12  ω    119.00 151.00   1.00   10.00    --  107.46  61.00  60.00   32
 13  ω    113.00 175.00   1.00   10.00    --  107.46  77.00  60.00   62
 14  ω    125.00 172.00   1.00   10.00    --  107.46  77.00 -60.00   47
 15  ω    115.00 168.00   1.00   10.00    --  107.46  77.00-150.00   53
 16  ω    110.00 171.00   1.00   10.00    --  107.46  77.00 -30.00   61
 17  ω     86.00 123.00   1.00   10.00    --  107.46  30.00-150.00   37
 18  ω     89.00 115.00   1.00   10.00    --  107.46  61.00 -90.00   26
 19  ω     89.00 116.00   1.00   10.00    --  107.46  61.00-120.00   27
 20  ω     89.00 115.00   1.00   10.00    --  107.46  61.00-150.00   26
 21  ω     89.00 115.00   1.00   10.00    --  107.46  61.00-180.00   26
 22  ω     81.00 174.00   1.00   10.00    --  107.46  77.00-180.00   93
 23  ω     89.00 120.00   1.00   10.00    --  107.46  61.00 -60.00   31
 24  ω     89.00 115.00   1.00   10.00    --  107.46  61.00   0.00   26
 25  ω     89.00 115.00   1.00   10.00    --  107.46  61.00  30.00   26
 26  ω     89.00 114.00   1.00   10.00    --  107.46  61.00  60.00   25
 27  ω     86.00 121.00   1.00   10.00    --  107.46  30.00  90.00   35
 28  ω     89.00 115.00   1.00   10.00    --  107.46  61.00 150.00   26
 29  ω     89.00 115.00   1.00   10.00    --  107.46  61.00 120.00   26
 30  ω     89.00 115.00   1.00   10.00    --  107.46  61.00  90.00   26
 31  ω     81.00 106.00   1.00   10.00    --  107.46  77.00  30.00   25
 32  ω     81.00 107.00   1.00   10.00    --  107.46  77.00  60.00   26
 33  ω     86.00 112.00   1.00   10.00    --  107.46  67.00  75.00   26
 34  ω     86.00 112.00   1.00   10.00    --  107.46  30.00  30.00   26
 35  ω     86.00 114.00   1.00   10.00    --  107.46  30.00  60.00   28
 36  ω     81.00 106.00   1.00   10.00    --  107.46  77.00 120.00   25
 37  ω     81.00 106.00   1.00   10.00    --  107.46  77.00  90.00   25
 38  ω     86.00 116.00   1.00   10.00    --  107.46  30.00 150.00   30
 39  ω     81.00 106.00   1.00   10.00    --  107.46  77.00 150.00   25
 40  ω     53.00 102.00   1.00    3.00    --   34.73  57.00  90.00   49
 41  ω     49.00 102.00   1.00    3.00    --   34.73  77.00 150.00   53
 42  ω     42.00  76.00   1.00    3.00    --   34.73  77.00 120.00   34
 43  ω     22.00  50.00   1.00    3.00    --   34.73  57.00  90.00   28
 44  ω      8.00  99.00   1.00    3.00    --   34.73  77.00   0.00   91
 45  ω     81.00 107.00   1.00   10.00    --  107.46  77.00 -60.00   26
 46  ω     89.00 114.00   1.00   10.00    --  107.46  61.00 -30.00   25
 47  ω     86.00 118.00   1.00   10.00    --  107.46  30.00 -30.00   32
 48  ω     86.00 118.00   1.00   10.00    --  107.46  30.00   0.00   32
 49  ω     87.00 117.00   1.00   10.00    --  107.46  30.00 -60.00   30
 50  ω     90.00 116.00   1.00   10.00    --  107.46  45.00 -90.00   26
 51  ω     86.00 118.00   1.00   10.00    --  107.46  30.00-120.00   32
 52  ω     86.00 112.00   1.00   10.00    --  107.46  30.00-180.00   26
 53  ω     81.00 107.00   1.00   10.00    --  107.46  77.00-150.00   26
 54  ω     81.00 107.00   1.00   10.00    --  107.46  77.00 -90.00   26
 55  ω     81.00 106.00   1.00   10.00    --  107.46  77.00 -30.00   25
 56  ω     81.00 107.00   1.00   10.00    --  107.46  77.00   0.00   26
 57  ω     18.00  48.00   1.00    3.00    --   34.73  57.00-150.00   30
 58  ω      8.00  61.00   1.00    3.00    --   34.73  77.00-120.00   53
 59  ω      8.00  93.00   1.00    3.00    --   34.73  77.00 -60.00   85
 60  ω      5.00 100.00   1.00    3.00    --   34.73  19.00-180.00   95
 61  ω     38.00  93.00   1.00   10.00    --  107.46 -94.00 -90.00   55
 62  ω     51.00 111.00   1.00   10.00    --  107.46-111.00-120.00   60
 63  ω     54.00  82.00   1.00    3.00    --   34.73-125.00-180.00   28
 64  ω     24.00  50.00   1.00    3.00    --   34.73-125.00-180.00   26
 65  ω      2.00  74.00   1.00    3.00    --   34.73 -99.00 -60.00   72
 66  ω     44.00  76.00   1.00   10.00    --  107.46 -77.00  60.00   32
 67  ω    106.00 134.00   1.00   10.00    --  107.46 -77.00  60.00   28
 68  ω     46.00 111.00   1.00   10.00    --  107.46-111.00 150.00   65
 69  ω     38.00 104.00   1.00   10.00    --  107.46 -94.00  30.00   66
 70  ω     41.00 107.00   1.00   10.00    --  107.46-111.00   0.00   66
 71  ω      9.00  73.00   1.00    3.00    --   34.73 -99.00  90.00   64
 72  ω    -27.00  50.00   1.00    3.00    --   34.73 -57.00 -30.00   77
 73  ω    -33.00  52.00   1.00    3.00    --   34.73 -38.00  30.00   85
 74  ω     13.00  46.00   1.00    3.00    --   34.73  77.00 150.00   33
 75  ω      8.00  37.00   1.00    3.00    --   34.73  77.00 120.00   29
 76  ω      0.00  28.00   1.00    3.00    --   34.73  92.00  36.85   28
 77  ω    -30.00  51.00   1.00    3.00    --   34.73 -57.00 150.00   81
 78  ω    -33.00  50.00   1.00    3.00    --   34.73 -77.00-120.00   83
;
_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      -0.0786430000
_diffrn_orient_matrix_UB_12      0.0176533000
_diffrn_orient_matrix_UB_13      0.0344490000
_diffrn_orient_matrix_UB_21      0.1136491000
_diffrn_orient_matrix_UB_22      0.0324082000
_diffrn_orient_matrix_UB_23      0.0050107000
_diffrn_orient_matrix_UB_31      -0.0860987000
_diffrn_orient_matrix_UB_32      0.0266429000
_diffrn_orient_matrix_UB_33      -0.0289151000
_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                14126
_reflns_number_total             19282
_reflns_odcompleteness_completeness 99.93
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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    ?
_refine_diff_density_max         1.802
_refine_diff_density_min         -0.532
_refine_diff_density_rms         0.066
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1217
_refine_ls_number_reflns         19282
_refine_ls_number_restraints     491
_refine_ls_R_factor_all          0.0897
_refine_ls_R_factor_gt           0.0677
_refine_ls_restrained_S_all      1.068
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1072P)²+8.5344P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1849
_refine_ls_wR_factor_ref         0.1962
_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
 C86-C87
 2.5 with sigma of 0.02
 C87-C88
 2.5 with sigma of 0.02
 C88-C85 = C87-C85 = C86-C85 = C85-C78
 1.55 with sigma of 0.02
 C88-C85 = C86-C85 = C87-C85 = C85-C78
 1.55 with sigma of 0.02
 C87-C86
 2.5 with sigma of 0.02
 C86-C88
 2.5 with sigma of 0.02
 C88-C87
 2.5 with sigma of 0.02
 C88-C78
 2.5 with sigma of 0.02
 C87-C78
 2.5 with sigma of 0.02
 C86-C78
 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(C43) \\sim Ueq, Uanis(C48) \\sim Ueq, Uanis(C47) \\sim Ueq, Uanis(C44)
\\sim Ueq, Uanis(C45) \\sim Ueq, Uanis(C46) \\sim Ueq: with sigma of 0.005 and
sigma for terminal atoms of 0.01
Uanis(C85) \\sim Ueq, Uanis(C86) \\sim Ueq, Uanis(C88) \\sim Ueq, Uanis(C87)
\\sim Ueq: with sigma of 0.003 and sigma for terminal atoms of 0.006
5. Others
 Sof(C1A)=Sof(H1AA)=Sof(H1AB)=Sof(H1AC)=Sof(C1B)=Sof(H1BA)=Sof(H1BB)=Sof(H1BC)=
 Sof(C1C)=Sof(H1CA)=Sof(H1CB)=Sof(H1CC)=1-FVAR(1)
 Sof(C116)=Sof(H11J)=Sof(H11K)=Sof(H11L)=Sof(C114)=Sof(H11M)=Sof(H11N)=
 Sof(H11O)=Sof(C115)=Sof(H11P)=Sof(H11Q)=Sof(H11R)=FVAR(1)
6.a Aromatic/amide H refined with riding coordinates:
 C90(H90), C75(H75), C22(H22), C29(H29), C108(H108), C59(H59), C27(H27),
 C32(H32), C94(H94), C92(H92), C62(H62), C39(H39), C77(H77), C49(H49), C66(H66),
  C106(H106), C42(H42), C57(H57), C104(H104), C56(H56), C79(H79), C52(H52),
 C24(H24), C37(H37), C35(H35), C34(H34), C26(H26), C25(H25), C54(H54), C64(H64),
  C36(H36), C55(H55), C47(H47), C44(H44), C45(H45), C46(H46)
6.b Idealised Me refined as rotating group:
 C98(H98A,H98B,H98C), C97(H97A,H97B,H97C), C74(H74A,H74B,H74C), C82(H82A,H82B,
 H82C), C110(H11A,H11B,H11C), C83(H83A,H83B,H83C), C96(H96A,H96B,H96C),
 C84(H84A,H84B,H84C), C111(H11D,H11E,H11F), C102(H10A,H10B,H10C), C112(H11G,
 H11H,H11I), C100(H10D,H10E,H10F), C72(H72A,H72B,H72C), C73(H73A,H73B,H73C),
 C116(H11J,H11K,H11L), C70(H70A,H70B,H70C), C69(H69A,H69B,H69C), C86(H86A,H86B,
 H86C), C88(H88A,H88B,H88C), C68(H68A,H68B,H68C), C101(H10G,H10H,H10I),
 C87(H87A,H87B,H87C), C114(H11M,H11N,H11O), C115(H11P,H11Q,H11R), C1A(H1AA,H1AB,
 H1AC), C1B(H1BA,H1BB,H1BC), C1C(H1CA,H1CB,H1CC)
;
_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
Ni1 Ni 0.50545(5) 0.74685(2) 0.70461(2) 0.02104(13) Uani 1 1 d . U . . .
N12 N 0.5721(3) 0.79912(7) 0.70570(7) 0.0217(5) Uani 1 1 d . U . . .
N10 N 0.4370(3) 0.69445(7) 0.70389(7) 0.0213(5) Uani 1 1 d . U . . .
N1 N 0.6484(3) 0.76937(8) 0.85787(7) 0.0262(5) Uani 1 1 d . U . . .
N5 N 0.5472(3) 0.70873(7) 0.55238(7) 0.0220(5) Uani 1 1 d . U . . .
N4 N 0.3847(3) 0.59610(7) 0.66677(7) 0.0239(5) Uani 1 1 d . U . . .
N2 N 0.3888(3) 0.72419(8) 0.85536(7) 0.0267(5) Uani 1 1 d . U . . .
N7 N 0.5997(3) 0.89916(7) 0.67262(7) 0.0249(5) Uani 1 1 d . U . . .
N11 N 0.4970(3) 0.74765(7) 0.64877(7) 0.0205(5) Uani 1 1 d . U . . .
N9 N 0.5140(3) 0.74634(7) 0.76050(7) 0.0236(5) Uani 1 1 d . U . . .
N6 N 0.4595(3) 0.79073(7) 0.55274(7) 0.0231(5) Uani 1 1 d . U . . .
N8 N 0.7782(3) 0.88143(7) 0.74143(7) 0.0261(5) Uani 1 1 d . U . . .
N3 N 0.2352(3) 0.61260(7) 0.73681(7) 0.0253(5) Uani 1 1 d . U . . .
C5 C 0.6618(3) 0.81492(8) 0.73445(8) 0.0219(6) Uani 1 1 d . U . . .
C90 C 0.0839(3) 0.68017(8) 0.77316(9) 0.0251(6) Uani 1 1 d . U . . .
H90 H 0.067745 0.698223 0.752874 0.030 Uiso 1 1 calc R . . . .
C4 C 0.6933(3) 0.85571(8) 0.72381(8) 0.0232(6) Uani 1 1 d . U . . .
C3 C 0.6063(3) 0.86434(8) 0.68958(8) 0.0231(6) Uani 1 1 d . U . . .
C12 C 0.3552(3) 0.67863(9) 0.73180(8) 0.0235(6) Uani 1 1 d . U . . .
C18 C 0.5177(3) 0.72836(8) 0.58448(8) 0.0207(6) Uani 1 1 d . U . . .
C75 C 0.9448(3) 0.81307(9) 0.77765(9) 0.0250(6) Uani 1 1 d . U . . .
H75 H 0.956534 0.794986 0.757521 0.030 Uiso 1 1 calc R . . . .
C15 C 0.4592(3) 0.66714(8) 0.67480(8) 0.0228(6) Uani 1 1 d . U . . .
C2 C 0.5382(3) 0.82724(8) 0.67742(8) 0.0220(6) Uani 1 1 d . U . . .
C7 C 0.6079(3) 0.76732(9) 0.78449(8) 0.0227(6) Uani 1 1 d . U . . .
C6 C 0.6933(3) 0.79762(8) 0.77119(8) 0.0234(6) Uani 1 1 d . U . . .
C19 C 0.4784(3) 0.76908(8) 0.58470(8) 0.0202(6) Uani 1 1 d . U . . .
C20 C 0.4752(3) 0.78095(8) 0.62574(8) 0.0210(6) Uani 1 1 d . U . . .
C21 C 0.5320(3) 0.73058(8) 0.51853(8) 0.0219(6) Uani 1 1 d . U . . .
C13 C 0.3160(3) 0.63848(9) 0.72001(8) 0.0230(6) Uani 1 1 d . U . . .
C1 C 0.4792(3) 0.81949(8) 0.64005(8) 0.0215(6) Uani 1 1 d . U . . .
C14 C 0.3900(3) 0.63028(9) 0.68509(8) 0.0232(6) Uani 1 1 d . U . . .
C41 C 0.4538(4) 0.73601(9) 0.89011(9) 0.0278(6) Uani 1 1 d . U . . .
C76 C 0.8135(3) 0.81654(8) 0.79415(8) 0.0235(6) Uani 1 1 d . U . . .
C89 C 0.2194(3) 0.67651(9) 0.79066(8) 0.0240(6) Uani 1 1 d . U . . .
C16 C 0.5111(3) 0.67592(8) 0.63799(8) 0.0215(6) Uani 1 1 d . U . . .
C31 C 0.2997(3) 0.56869(9) 0.68310(9) 0.0248(6) Uani 1 1 d . U . . .
C8 C 0.5812(3) 0.75811(9) 0.82534(9) 0.0249(6) Uani 1 1 d . U . . .
C22 C 0.5609(3) 0.71285(9) 0.48293(9) 0.0252(6) Uani 1 1 d . U . . .
H22 H 0.591674 0.686754 0.482846 0.030 Uiso 1 1 calc R . . . .
C50 C 0.5852(3) 0.75759(9) 0.89160(9) 0.0265(6) Uani 1 1 d . U . . .
C9 C 0.4546(3) 0.73466(9) 0.82420(8) 0.0241(6) Uani 1 1 d . U . . .
C23 C 0.5451(3) 0.73320(9) 0.44741(9) 0.0259(6) Uani 1 1 d . U . . .
C103 C 0.5383(3) 0.64140(8) 0.61244(8) 0.0213(6) Uani 1 1 d . U . . .
C58 C 0.7863(3) 0.99290(9) 0.68796(9) 0.0274(6) Uani 1 1 d . U . . .
C30 C 0.4860(3) 0.77116(8) 0.51869(8) 0.0229(6) Uani 1 1 d . U . . .
C17 C 0.5162(3) 0.71497(8) 0.62498(8) 0.0212(6) Uani 1 1 d . U . . .
C60 C 0.6882(3) 0.92667(8) 0.69000(9) 0.0246(6) Uani 1 1 d . U . . .
C29 C 0.4684(3) 0.79165(9) 0.48310(9) 0.0250(6) Uani 1 1 d . U . . .
H29 H 0.438219 0.817800 0.483204 0.030 Uiso 1 1 calc R . . . .
C108 C 0.4419(3) 0.63038(8) 0.58240(8) 0.0231(6) Uani 1 1 d . U . . .
H108 H 0.366789 0.647035 0.575422 0.028 Uiso 1 1 calc R . . . .
C93 C 0.1330(4) 0.62853(9) 0.83610(9) 0.0304(7) Uani 1 1 d . U . . .
C28 C 0.4953(3) 0.77344(9) 0.44745(9) 0.0252(6) Uani 1 1 d . U . . .
C59 C 0.6937(3) 0.96435(9) 0.67279(9) 0.0271(6) Uani 1 1 d . U . . .
H59 H 0.634621 0.970224 0.651000 0.033 Uiso 1 1 calc R . . . .
C27 C 0.4741(4) 0.79326(10) 0.41050(9) 0.0310(7) Uani 1 1 d . U . . .
H27 H 0.440052 0.819040 0.409860 0.037 Uiso 1 1 calc R . . . .
C32 C 0.2849(3) 0.53176(9) 0.66536(9) 0.0273(6) Uani 1 1 d . U . . .
H32 H 0.335187 0.526111 0.643260 0.033 Uiso 1 1 calc R . . . .
C80 C 1.0582(3) 0.83626(9) 0.79087(10) 0.0288(7) Uani 1 1 d . U . . .
C11 C 0.3340(3) 0.69525(9) 0.76879(8) 0.0243(6) Uani 1 1 d . U . . .
C40 C 0.2248(3) 0.57695(9) 0.71807(9) 0.0263(6) Uani 1 1 d . U . . .
C94 C 0.2436(3) 0.65134(9) 0.82224(9) 0.0266(6) Uani 1 1 d . U . . .
H94 H 0.333477 0.649551 0.834311 0.032 Uiso 1 1 calc R . . . .
C61 C 0.4372(3) 0.85484(8) 0.61588(8) 0.0225(6) Uani 1 1 d . U . . .
C92 C 0.0004(4) 0.63156(9) 0.81712(10) 0.0304(7) Uani 1 1 d . U . . .
H92 H -0.072687 0.615915 0.825701 0.037 Uiso 1 1 calc R . . . .
C33 C 0.1956(3) 0.50298(9) 0.68021(10) 0.0289(7) Uani 1 1 d . U . . .
C62 C 0.5227(3) 0.86940(9) 0.58704(9) 0.0250(6) Uani 1 1 d . U . . .
H62 H 0.601448 0.855068 0.580053 0.030 Uiso 1 1 calc R . . . .
C39 C 0.1370(4) 0.54781(9) 0.73322(10) 0.0307(7) Uani 1 1 d . U . . .
H39 H 0.088817 0.553126 0.755778 0.037 Uiso 1 1 calc R . . . .
C77 C 0.7970(3) 0.84215(9) 0.82542(9) 0.0269(6) Uani 1 1 d . U . . .
H77 H 0.710067 0.843821 0.836920 0.032 Uiso 1 1 calc R . . . .
C49 C 0.6491(4) 0.76743(10) 0.92770(9) 0.0316(7) Uani 1 1 d . U . . .
H49 H 0.734640 0.780945 0.928649 0.038 Uiso 1 1 calc R . . . .
C105 C 0.6685(4) 0.58071(9) 0.60409(10) 0.0296(7) Uani 1 1 d . U . . .
C107 C 0.4565(4) 0.59476(9) 0.56264(9) 0.0288(7) Uani 1 1 d . U . . .
C66 C 0.3200(3) 0.87614(9) 0.62681(9) 0.0272(6) Uani 1 1 d . U . . .
H66 H 0.262985 0.866019 0.645882 0.033 Uiso 1 1 calc R . . . .
C106 C 0.5695(4) 0.57024(9) 0.57430(9) 0.0301(7) Uani 1 1 d . U . . .
H106 H 0.578981 0.546059 0.561750 0.036 Uiso 1 1 calc R . . . .
C91 C -0.0271(3) 0.65736(9) 0.78549(9) 0.0274(6) Uani 1 1 d . U . . .
C42 C 0.3901(4) 0.72675(10) 0.92499(9) 0.0325(7) Uani 1 1 d . U . . .
H42 H 0.303552 0.713742 0.924018 0.039 Uiso 1 1 calc R . . . .
C78 C 0.9097(4) 0.86541(9) 0.83972(9) 0.0301(7) Uani 1 1 d D U . . .
C57 C 0.7991(4) 1.03081(9) 0.66980(10) 0.0340(7) Uani 1 1 d . U . . .
H57 H 0.743566 1.036706 0.647327 0.041 Uiso 1 1 calc R . . . .
C10 C 0.4222(3) 0.72526(9) 0.78301(8) 0.0227(6) Uani 1 1 d . U . . .
C104 C 0.6512(3) 0.61695(9) 0.62283(9) 0.0255(6) Uani 1 1 d . U . . .
H104 H 0.716465 0.624785 0.642563 0.031 Uiso 1 1 calc R . . . .
C38 C 0.1207(3) 0.51115(9) 0.71513(10) 0.0302(7) Uani 1 1 d . U . . .
C51 C 0.7777(3) 0.91801(9) 0.72382(9) 0.0259(6) Uani 1 1 d . U . . .
C53 C 0.8749(4) 0.98451(9) 0.72238(10) 0.0301(7) Uani 1 1 d . U . . .
C56 C 0.8902(4) 1.05803(10) 0.68473(11) 0.0390(8) Uani 1 1 d . U . . .
H56 H 0.896945 1.082457 0.672472 0.047 Uiso 1 1 calc R . . . .
C79 C 1.0372(4) 0.86196(9) 0.82205(10) 0.0311(7) Uani 1 1 d . U . . .
H79 H 1.112567 0.877493 0.831350 0.037 Uiso 1 1 calc R . . . .
C63 C 0.4914(4) 0.90506(9) 0.56868(9) 0.0304(7) Uani 1 1 d . U . . .
C52 C 0.8684(4) 0.94711(9) 0.73950(10) 0.0298(7) Uani 1 1 d . U . . .
H52 H 0.925508 0.941486 0.761749 0.036 Uiso 1 1 calc R . . . .
C24 C 0.5752(4) 0.71565(10) 0.41052(9) 0.0318(7) Uani 1 1 d . U . . .
H24 H 0.610596 0.690043 0.409918 0.038 Uiso 1 1 calc R . . . .
C37 C 0.0284(4) 0.48146(10) 0.72928(11) 0.0366(8) Uani 1 1 d . U . . .
H37 H -0.019753 0.486096 0.751985 0.044 Uiso 1 1 calc R . . . .
C65 C 0.2867(4) 0.91258(9) 0.60947(10) 0.0317(7) Uani 1 1 d . U . . .
C43 C 0.4539(4) 0.73661(12) 0.96101(10) 0.0379(8) Uani 1 1 d . U . . .
C35 C 0.0829(4) 0.43889(10) 0.67548(12) 0.0395(8) Uani 1 1 d . U . . .
H35 H 0.068762 0.414926 0.662533 0.047 Uiso 1 1 calc R . . . .
C34 C 0.1730(4) 0.46589(9) 0.66099(11) 0.0336(7) Uani 1 1 d . U . . .
H34 H 0.220257 0.460157 0.638373 0.040 Uiso 1 1 calc R . . . .
C26 C 0.5029(4) 0.77495(10) 0.37656(9) 0.0353(8) Uani 1 1 d . U . . .
H26 H 0.489397 0.788412 0.352892 0.042 Uiso 1 1 calc R . . . .
C25 C 0.5529(4) 0.73584(11) 0.37652(9) 0.0348(7) Uani 1 1 d . U . . .
H25 H 0.570907 0.723682 0.352798 0.042 Uiso 1 1 calc R . . . .
C95 C -0.1706(4) 0.65784(10) 0.76340(11) 0.0362(8) Uani 1 1 d . U . . .
C54 C 0.9684(4) 1.01431(10) 0.73747(11) 0.0366(8) Uani 1 1 d . U . . .
H54 H 1.024720 1.009463 0.760065 0.044 Uiso 1 1 calc R . . . .
C81 C 1.1989(4) 0.83612(10) 0.77067(12) 0.0409(8) Uani 1 1 d . U . . .
C64 C 0.3730(4) 0.92606(9) 0.58050(10) 0.0348(7) Uani 1 1 d . U . . .
H64 H 0.351404 0.950071 0.568391 0.042 Uiso 1 1 calc R . . . .
C36 C 0.0103(4) 0.44672(10) 0.71004(12) 0.0399(8) Uani 1 1 d . U . . .
H36 H -0.050464 0.427796 0.719598 0.048 Uiso 1 1 calc R . . . .
C71 C 0.1660(4) 0.93736(11) 0.62542(12) 0.0439(9) Uani 1 1 d . U . . .
C55 C 0.9761(4) 1.04979(10) 0.71909(12) 0.0414(8) Uani 1 1 d . U . . .
H55 H 1.038351 1.068931 0.729106 0.050 Uiso 1 1 calc R . . . .
C99 C 0.1663(4) 0.59895(11) 0.86968(11) 0.0419(9) Uani 1 1 d . U . . .
C48 C 0.5872(4) 0.75739(12) 0.96256(10) 0.0394(8) Uani 1 1 d . U . . .
C98 C -0.1806(4) 0.69031(12) 0.73198(12) 0.0456(9) Uani 1 1 d . U . . .
H98A H -0.165939 0.715624 0.744208 0.068 Uiso 1 1 calc GR . . . .
H98B H -0.272460 0.689634 0.718818 0.068 Uiso 1 1 calc GR . . . .
H98C H -0.109641 0.685991 0.713241 0.068 Uiso 1 1 calc GR . . . .
C109 C 0.7888(4) 0.55302(10) 0.61882(12) 0.0399(8) Uani 1 1 d . U . . .
C113 C 0.3448(4) 0.58257(11) 0.53077(11) 0.0423(8) Uani 1 1 d . U . . .
C67 C 0.5852(4) 0.92236(11) 0.53729(11) 0.0419(8) Uani 1 1 d . U . . .
C85 C 0.8929(4) 0.89685(11) 0.87130(11) 0.0439(9) Uani 1 1 d D U . . .
C97 C -0.1919(4) 0.61765(12) 0.74242(13) 0.0481(10) Uani 1 1 d . U . . .
H97A H -0.119159 0.613985 0.724081 0.072 Uiso 1 1 calc GR . . . .
H97B H -0.282661 0.617229 0.728648 0.072 Uiso 1 1 calc GR . . . .
H97C H -0.187030 0.596779 0.761512 0.072 Uiso 1 1 calc GR . . . .
C74 C 0.2220(5) 0.95652(13) 0.66407(13) 0.0572(11) Uani 1 1 d . U . . .
H74A H 0.253186 0.936280 0.682211 0.086 Uiso 1 1 calc GR . . . .
H74B H 0.147907 0.971595 0.675200 0.086 Uiso 1 1 calc GR . . . .
H74C H 0.299738 0.973635 0.658897 0.086 Uiso 1 1 calc GR . . . .
C82 C 1.2035(4) 0.80379(12) 0.73935(14) 0.0525(11) Uani 1 1 d . U . . .
H82A H 1.189713 0.778481 0.751299 0.079 Uiso 1 1 calc GR . . . .
H82B H 1.293633 0.804278 0.727627 0.079 Uiso 1 1 calc GR . . . .
H82C H 1.129982 0.808333 0.719494 0.079 Uiso 1 1 calc GR . . . .
C110 C 0.7497(5) 0.53690(11) 0.65928(12) 0.0474(9) Uani 1 1 d . U . . .
H11A H 0.742443 0.558446 0.677395 0.071 Uiso 1 1 calc GR . . . .
H11B H 0.821562 0.518896 0.668919 0.071 Uiso 1 1 calc GR . . . .
H11C H 0.660714 0.523344 0.656673 0.071 Uiso 1 1 calc GR . . . .
C83 C 1.2144(5) 0.87650(12) 0.74994(14) 0.0525(10) Uani 1 1 d . U . . .
H83A H 1.136308 0.880304 0.731314 0.079 Uiso 1 1 calc GR . . . .
H83B H 1.301207 0.876956 0.736525 0.079 Uiso 1 1 calc GR . . . .
H83C H 1.215183 0.897268 0.769134 0.079 Uiso 1 1 calc GR . . . .
C96 C -0.2873(4) 0.66406(11) 0.79252(14) 0.0478(10) Uani 1 1 d . U . . .
H96A H -0.282302 0.643498 0.811943 0.072 Uiso 1 1 calc GR . . . .
H96B H -0.377908 0.663321 0.778681 0.072 Uiso 1 1 calc GR . . . .
H96C H -0.274595 0.689242 0.805157 0.072 Uiso 1 1 calc GR . . . .
C84 C 1.3213(4) 0.83023(12) 0.80090(15) 0.0534(11) Uani 1 1 d . U . . .
H84A H 1.315497 0.849558 0.821374 0.080 Uiso 1 1 calc GR . . . .
H84B H 1.409314 0.833203 0.788351 0.080 Uiso 1 1 calc GR . . . .
H84C H 1.316104 0.804220 0.811976 0.080 Uiso 1 1 calc GR . . . .
C111 C 0.8082(5) 0.51780(11) 0.59105(13) 0.0525(10) Uani 1 1 d . U . . .
H11D H 0.724660 0.501703 0.590331 0.079 Uiso 1 1 calc GR . . . .
H11E H 0.887883 0.502344 0.600375 0.079 Uiso 1 1 calc GR . . . .
H11F H 0.824108 0.527374 0.565116 0.079 Uiso 1 1 calc GR . . . .
C102 C 0.2315(5) 0.62157(13) 0.90655(12) 0.0522(10) Uani 1 1 d . U . . .
H10A H 0.313688 0.635934 0.899283 0.078 Uiso 1 1 calc GR . . . .
H10B H 0.257777 0.602912 0.926820 0.078 Uiso 1 1 calc GR . . . .
H10C H 0.162967 0.639665 0.916039 0.078 Uiso 1 1 calc GR . . . .
C112 C 0.9275(4) 0.57563(13) 0.62296(18) 0.0683(15) Uani 1 1 d . U . . .
H11G H 0.953025 0.584853 0.597612 0.103 Uiso 1 1 calc GR . . . .
H11H H 1.000331 0.558515 0.633724 0.103 Uiso 1 1 calc GR . . . .
H11I H 0.916780 0.597789 0.640142 0.103 Uiso 1 1 calc GR . . . .
C100 C 0.0388(5) 0.57744(17) 0.88303(15) 0.0754(16) Uani 1 1 d . U . . .
H10D H -0.028662 0.596171 0.891964 0.113 Uiso 1 1 calc GR . . . .
H10E H 0.066447 0.559873 0.904138 0.113 Uiso 1 1 calc GR . . . .
H10F H -0.002999 0.562494 0.861537 0.113 Uiso 1 1 calc GR . . . .
C72 C 0.0375(5) 0.91217(14) 0.63323(18) 0.0686(14) Uani 1 1 d . U . . .
H72A H 0.001403 0.900633 0.609046 0.103 Uiso 1 1 calc GR . . . .
H72B H -0.034135 0.928369 0.644072 0.103 Uiso 1 1 calc GR . . . .
H72C H 0.064077 0.891579 0.651496 0.103 Uiso 1 1 calc GR . . . .
C73 C 0.1169(6) 0.97018(14) 0.59699(15) 0.0653(13) Uani 1 1 d . U . . .
H73A H 0.194416 0.987683 0.592671 0.098 Uiso 1 1 calc GR . . . .
H73B H 0.041361 0.984727 0.608025 0.098 Uiso 1 1 calc GR . . . .
H73C H 0.084236 0.958712 0.572442 0.098 Uiso 1 1 calc GR . . . .
C116 C 0.3873(11) 0.5476(2) 0.5063(3) 0.0455(18) Uani 0.675(9) 1 d . U P A 1
H11J H 0.475389 0.553190 0.494637 0.068 Uiso 0.675(9) 1 calc GR . P A 1
H11K H 0.315670 0.542776 0.485980 0.068 Uiso 0.675(9) 1 calc GR . P A 1
H11L H 0.397747 0.524666 0.522747 0.068 Uiso 0.675(9) 1 calc GR . P A 1
C70 C 0.6533(6) 0.96078(14) 0.55268(15) 0.0721(15) Uani 1 1 d . U . . .
H70A H 0.581182 0.978261 0.561288 0.108 Uiso 1 1 calc GR . . . .
H70B H 0.702818 0.973204 0.532064 0.108 Uiso 1 1 calc GR . . . .
H70C H 0.718537 0.954949 0.574322 0.108 Uiso 1 1 calc GR . . . .
C69 C 0.4946(6) 0.93114(16) 0.49982(13) 0.0680(13) Uani 1 1 d . U . . .
H69A H 0.446382 0.907522 0.491176 0.102 Uiso 1 1 calc GR . . . .
H69B H 0.554199 0.940184 0.479647 0.102 Uiso 1 1 calc GR . . . .
H69C H 0.426537 0.951209 0.505164 0.102 Uiso 1 1 calc GR . . . .
C86 C 1.0161(5) 0.89603(17) 0.90194(14) 0.0740(14) Uani 1 1 d D U . . .
H86A H 1.000764 0.875505 0.920701 0.111 Uiso 1 1 calc GR . . . .
H86B H 1.022389 0.921051 0.915175 0.111 Uiso 1 1 calc GR . . . .
H86C H 1.102535 0.891028 0.889180 0.111 Uiso 1 1 calc GR . . . .
C88 C 0.7571(5) 0.89707(16) 0.88876(15) 0.0716(14) Uani 1 1 d D U . . .
H88A H 0.683693 0.899365 0.868481 0.107 Uiso 1 1 calc GR . . . .
H88B H 0.752209 0.919070 0.906416 0.107 Uiso 1 1 calc GR . . . .
H88C H 0.745114 0.872918 0.902986 0.107 Uiso 1 1 calc GR . . . .
C68 C 0.7036(5) 0.89434(14) 0.52642(13) 0.0573(11) Uani 1 1 d . U . . .
H68A H 0.766029 0.889929 0.549019 0.086 Uiso 1 1 calc GR . . . .
H68B H 0.755549 0.905847 0.505781 0.086 Uiso 1 1 calc GR . . . .
H68C H 0.663649 0.869626 0.517642 0.086 Uiso 1 1 calc GR . . . .
C101 C 0.2820(6) 0.57114(13) 0.85714(14) 0.0617(12) Uani 1 1 d . U . . .
H10G H 0.247306 0.555623 0.835158 0.093 Uiso 1 1 calc GR . . . .
H10H H 0.309441 0.553973 0.878590 0.093 Uiso 1 1 calc GR . . . .
H10I H 0.362226 0.586278 0.849760 0.093 Uiso 1 1 calc GR . . . .
C87 C 0.9160(6) 0.93879(14) 0.85083(16) 0.0760(14) Uani 1 1 d D U . . .
H87A H 1.003674 0.938564 0.837799 0.114 Uiso 1 1 calc GR . . . .
H87B H 0.918676 0.959170 0.870446 0.114 Uiso 1 1 calc GR . . . .
H87C H 0.839563 0.943787 0.831982 0.114 Uiso 1 1 calc GR . . . .
C114 C 0.2071(6) 0.5763(2) 0.54891(19) 0.0489(19) Uani 0.675(9) 1 d . U P A 1
H11M H 0.218730 0.557562 0.569937 0.073 Uiso 0.675(9) 1 calc GR . P A 1
H11N H 0.139458 0.566422 0.529467 0.073 Uiso 0.675(9) 1 calc GR . P A 1
H11O H 0.174150 0.600946 0.559038 0.073 Uiso 0.675(9) 1 calc GR . P A 1
C115 C 0.3260(10) 0.61861(19) 0.50039(19) 0.062(2) Uani 0.675(9) 1 d . U P A 1
H11P H 0.300697 0.642055 0.514257 0.094 Uiso 0.675(9) 1 calc GR . P A 1
H11Q H 0.252904 0.612369 0.480904 0.094 Uiso 0.675(9) 1 calc GR . P A 1
H11R H 0.413277 0.622961 0.487823 0.094 Uiso 0.675(9) 1 calc GR . P A 1
C1A C 0.2354(16) 0.6093(4) 0.5212(4) 0.052(4) Uani 0.325(9) 1 d . U P A 2
H1AA H 0.190076 0.616885 0.544687 0.078 Uiso 0.325(9) 1 calc GR . P A 2
H1AB H 0.167494 0.597042 0.503300 0.078 Uiso 0.325(9) 1 calc GR . P A 2
H1AC H 0.273613 0.632331 0.509145 0.078 Uiso 0.325(9) 1 calc GR . P A 2
C1B C 0.2596(19) 0.5431(5) 0.5523(5) 0.077(6) Uani 0.325(9) 1 d . U P A 2
H1BA H 0.320664 0.520406 0.552996 0.115 Uiso 0.325(9) 1 calc GR . P A 2
H1BB H 0.174269 0.536994 0.537179 0.115 Uiso 0.325(9) 1 calc GR . P A 2
H1BC H 0.236988 0.550007 0.578576 0.115 Uiso 0.325(9) 1 calc GR . P A 2
C1C C 0.413(2) 0.5633(6) 0.4982(6) 0.055(4) Uani 0.325(9) 1 d . U P A 2
H1CA H 0.456050 0.582964 0.482271 0.083 Uiso 0.325(9) 1 calc GR . P A 2
H1CB H 0.344155 0.548847 0.482498 0.083 Uiso 0.325(9) 1 calc GR . P A 2
H1CC H 0.484764 0.545473 0.508458 0.083 Uiso 0.325(9) 1 calc GR . P A 2
C47 C 0.6500(5) 0.76659(15) 1.00016(11) 0.0550(11) Uani 1 1 d . U . . .
H47 H 0.734188 0.780770 1.002065 0.066 Uiso 1 1 calc R . . . .
C44 C 0.3917(5) 0.72589(15) 0.99701(11) 0.0553(11) Uani 1 1 d . U . . .
H44 H 0.304698 0.713092 0.996293 0.066 Uiso 1 1 calc R . . . .
C45 C 0.4580(6) 0.73419(19) 1.03192(13) 0.0724(14) Uani 1 1 d . U . . .
H45 H 0.418059 0.726328 1.055076 0.087 Uiso 1 1 calc R . . . .
C46 C 0.5877(6) 0.75473(18) 1.03350(13) 0.0710(14) Uani 1 1 d . U . . .
H46 H 0.631774 0.760339 1.057823 0.085 Uiso 1 1 calc R . . . .


_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 N12 1.878(2) . ?
Ni1 N10 1.888(2) . ?
Ni1 N11 1.901(2) . ?
Ni1 N9 1.903(2) . ?
N12 C5 1.374(4) . ?
N12 C2 1.381(4) . ?
N10 C12 1.364(4) . ?
N10 C15 1.379(4) . ?
N1 C8 1.309(4) . ?
N1 C50 1.380(4) . ?
N5 C18 1.321(4) . ?
N5 C21 1.372(4) . ?
N4 C14 1.314(4) . ?
N4 C31 1.364(4) . ?
N2 C41 1.368(4) . ?
N2 C9 1.305(4) . ?
N7 C3 1.313(4) . ?
N7 C60 1.369(4) . ?
N11 C20 1.383(4) . ?
N11 C17 1.389(4) . ?
N9 C7 1.376(4) . ?
N9 C10 1.385(4) . ?
N6 C19 1.318(4) . ?
N6 C30 1.370(4) . ?
N8 C4 1.311(4) . ?
N8 C51 1.376(4) . ?
N3 C13 1.312(4) . ?
N3 C40 1.367(4) . ?
C5 C4 1.462(4) . ?
C5 C6 1.402(4) . ?
C90 H90 0.9300 . ?
C90 C89 1.395(5) . ?
C90 C91 1.386(4) . ?
C4 C3 1.426(4) . ?
C3 C2 1.463(4) . ?
C12 C13 1.460(4) . ?
C12 C11 1.404(4) . ?
C18 C19 1.428(4) . ?
C18 C17 1.453(4) . ?
C75 H75 0.9300 . ?
C75 C76 1.393(4) . ?
C75 C80 1.388(5) . ?
C15 C14 1.460(4) . ?
C15 C16 1.401(4) . ?
C2 C1 1.391(4) . ?
C7 C6 1.396(4) . ?
C7 C8 1.460(4) . ?
C6 C76 1.495(4) . ?
C19 C20 1.457(4) . ?
C20 C1 1.393(4) . ?
C21 C22 1.392(4) . ?
C21 C30 1.441(4) . ?
C13 C14 1.437(4) . ?
C1 C61 1.496(4) . ?
C41 C50 1.442(5) . ?
C41 C42 1.394(4) . ?
C76 C77 1.388(4) . ?
C89 C11 1.488(4) . ?
C89 C94 1.383(4) . ?
C16 C103 1.487(4) . ?
C16 C17 1.396(4) . ?
C31 C32 1.393(4) . ?
C31 C40 1.443(4) . ?
C8 C9 1.436(4) . ?
C22 H22 0.9300 . ?
C22 C23 1.395(4) . ?
C50 C49 1.386(5) . ?
C9 C10 1.458(4) . ?
C23 C28 1.441(4) . ?
C23 C24 1.431(4) . ?
C103 C108 1.390(4) . ?
C103 C104 1.385(4) . ?
C58 C59 1.388(5) . ?
C58 C57 1.432(4) . ?
C58 C53 1.438(5) . ?
C30 C29 1.400(4) . ?
C60 C59 1.406(4) . ?
C60 C51 1.429(5) . ?
C29 H29 0.9300 . ?
C29 C28 1.397(4) . ?
C108 H108 0.9300 . ?
C108 C107 1.391(4) . ?
C93 C94 1.401(5) . ?
C93 C92 1.389(5) . ?
C93 C99 1.542(4) . ?
C28 C27 1.432(4) . ?
C59 H59 0.9300 . ?
C27 H27 0.9300 . ?
C27 C26 1.351(5) . ?
C32 H32 0.9300 . ?
C32 C33 1.400(4) . ?
C80 C79 1.395(5) . ?
C80 C81 1.528(5) . ?
C11 C10 1.388(4) . ?
C40 C39 1.404(4) . ?
C94 H94 0.9300 . ?
C61 C62 1.393(4) . ?
C61 C66 1.390(4) . ?
C92 H92 0.9300 . ?
C92 C91 1.402(5) . ?
C33 C38 1.441(5) . ?
C33 C34 1.428(5) . ?
C62 H62 0.9300 . ?
C62 C63 1.385(4) . ?
C39 H39 0.9300 . ?
C39 C38 1.391(5) . ?
C77 H77 0.9300 . ?
C77 C78 1.396(5) . ?
C49 H49 0.9300 . ?
C49 C48 1.392(5) . ?
C105 C106 1.395(5) . ?
C105 C104 1.396(4) . ?
C105 C109 1.541(5) . ?
C107 C106 1.397(5) . ?
C107 C113 1.536(5) . ?
C66 H66 0.9300 . ?
C66 C65 1.397(4) . ?
C106 H106 0.9300 . ?
C91 C95 1.522(5) . ?
C42 H42 0.9300 . ?
C42 C43 1.383(5) . ?
C78 C79 1.380(5) . ?
C78 C85 1.527(4) . ?
C57 H57 0.9300 . ?
C57 C56 1.345(5) . ?
C104 H104 0.9300 . ?
C38 C37 1.430(5) . ?
C51 C52 1.396(5) . ?
C53 C52 1.396(4) . ?
C53 C54 1.422(5) . ?
C56 H56 0.9300 . ?
C56 C55 1.422(5) . ?
C79 H79 0.9300 . ?
C63 C64 1.403(5) . ?
C63 C67 1.538(5) . ?
C52 H52 0.9300 . ?
C24 H24 0.9300 . ?
C24 C25 1.353(5) . ?
C37 H37 0.9300 . ?
C37 C36 1.353(5) . ?
C65 C64 1.389(5) . ?
C65 C71 1.538(5) . ?
C43 C48 1.444(6) . ?
C43 C44 1.433(5) . ?
C35 H35 0.9300 . ?
C35 C34 1.359(5) . ?
C35 C36 1.417(5) . ?
C34 H34 0.9300 . ?
C26 H26 0.9300 . ?
C26 C25 1.406(5) . ?
C25 H25 0.9300 . ?
C95 C98 1.534(5) . ?
C95 C97 1.545(5) . ?
C95 C96 1.534(5) . ?
C54 H54 0.9300 . ?
C54 C55 1.358(5) . ?
C81 C82 1.531(5) . ?
C81 C83 1.549(5) . ?
C81 C84 1.527(6) . ?
C64 H64 0.9300 . ?
C36 H36 0.9300 . ?
C71 C74 1.540(6) . ?
C71 C72 1.520(6) . ?
C71 C73 1.532(6) . ?
C55 H55 0.9300 . ?
C99 C102 1.573(6) . ?
C99 C100 1.499(6) . ?
C99 C101 1.521(6) . ?
C48 C47 1.421(5) . ?
C98 H98A 0.9600 . ?
C98 H98B 0.9600 . ?
C98 H98C 0.9600 . ?
C109 C110 1.544(5) . ?
C109 C111 1.539(5) . ?
C109 C112 1.521(6) . ?
C113 C116 1.513(9) . ?
C113 C114 1.484(7) . ?
C113 C115 1.604(7) . ?
C113 C1A 1.403(14) . ?
C113 C1B 1.742(15) . ?
C113 C1C 1.466(19) . ?
C67 C70 1.533(6) . ?
C67 C69 1.533(6) . ?
C67 C68 1.528(6) . ?
C85 C86 1.529(6) . ?
C85 C88 1.443(6) . ?
C85 C87 1.601(6) . ?
C97 H97A 0.9600 . ?
C97 H97B 0.9600 . ?
C97 H97C 0.9600 . ?
C74 H74A 0.9600 . ?
C74 H74B 0.9600 . ?
C74 H74C 0.9600 . ?
C82 H82A 0.9600 . ?
C82 H82B 0.9600 . ?
C82 H82C 0.9600 . ?
C110 H11A 0.9600 . ?
C110 H11B 0.9600 . ?
C110 H11C 0.9600 . ?
C83 H83A 0.9600 . ?
C83 H83B 0.9600 . ?
C83 H83C 0.9600 . ?
C96 H96A 0.9600 . ?
C96 H96B 0.9600 . ?
C96 H96C 0.9600 . ?
C84 H84A 0.9600 . ?
C84 H84B 0.9600 . ?
C84 H84C 0.9600 . ?
C111 H11D 0.9600 . ?
C111 H11E 0.9600 . ?
C111 H11F 0.9600 . ?
C102 H10A 0.9600 . ?
C102 H10B 0.9600 . ?
C102 H10C 0.9600 . ?
C112 H11G 0.9600 . ?
C112 H11H 0.9600 . ?
C112 H11I 0.9600 . ?
C100 H10D 0.9600 . ?
C100 H10E 0.9600 . ?
C100 H10F 0.9600 . ?
C72 H72A 0.9600 . ?
C72 H72B 0.9600 . ?
C72 H72C 0.9600 . ?
C73 H73A 0.9600 . ?
C73 H73B 0.9600 . ?
C73 H73C 0.9600 . ?
C116 H11J 0.9600 . ?
C116 H11K 0.9600 . ?
C116 H11L 0.9600 . ?
C70 H70A 0.9600 . ?
C70 H70B 0.9600 . ?
C70 H70C 0.9600 . ?
C69 H69A 0.9600 . ?
C69 H69B 0.9600 . ?
C69 H69C 0.9600 . ?
C86 H86A 0.9600 . ?
C86 H86B 0.9600 . ?
C86 H86C 0.9600 . ?
C88 H88A 0.9600 . ?
C88 H88B 0.9600 . ?
C88 H88C 0.9600 . ?
C68 H68A 0.9600 . ?
C68 H68B 0.9600 . ?
C68 H68C 0.9600 . ?
C101 H10G 0.9600 . ?
C101 H10H 0.9600 . ?
C101 H10I 0.9600 . ?
C87 H87A 0.9600 . ?
C87 H87B 0.9600 . ?
C87 H87C 0.9600 . ?
C114 H11M 0.9600 . ?
C114 H11N 0.9600 . ?
C114 H11O 0.9600 . ?
C115 H11P 0.9600 . ?
C115 H11Q 0.9600 . ?
C115 H11R 0.9600 . ?
C1A H1AA 0.9600 . ?
C1A H1AB 0.9600 . ?
C1A H1AC 0.9600 . ?
C1B H1BA 0.9600 . ?
C1B H1BB 0.9600 . ?
C1B H1BC 0.9600 . ?
C1C H1CA 0.9600 . ?
C1C H1CB 0.9600 . ?
C1C H1CC 0.9600 . ?
C47 H47 0.9300 . ?
C47 C46 1.365(6) . ?
C44 H44 0.9300 . ?
C44 C45 1.349(6) . ?
C45 H45 0.9300 . ?
C45 C46 1.410(8) . ?
C46 H46 0.9300 . ?

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
N12 Ni1 N10 179.41(11) . . ?
N12 Ni1 N11 90.25(10) . . ?
N12 Ni1 N9 89.46(10) . . ?
N10 Ni1 N11 90.12(10) . . ?
N10 Ni1 N9 90.17(10) . . ?
N11 Ni1 N9 179.70(11) . . ?
C5 N12 Ni1 125.2(2) . . ?
C5 N12 C2 110.2(2) . . ?
C2 N12 Ni1 124.6(2) . . ?
C12 N10 Ni1 124.4(2) . . ?
C12 N10 C15 110.4(2) . . ?
C15 N10 Ni1 125.11(19) . . ?
C8 N1 C50 114.1(3) . . ?
C18 N5 C21 114.0(2) . . ?
C14 N4 C31 114.5(3) . . ?
C9 N2 C41 114.3(3) . . ?
C3 N7 C60 113.9(3) . . ?
C20 N11 Ni1 125.29(19) . . ?
C20 N11 C17 109.7(2) . . ?
C17 N11 Ni1 124.94(19) . . ?
C7 N9 Ni1 125.9(2) . . ?
C7 N9 C10 110.0(2) . . ?
C10 N9 Ni1 124.1(2) . . ?
C19 N6 C30 114.1(2) . . ?
C4 N8 C51 114.1(3) . . ?
C13 N3 C40 114.6(3) . . ?
N12 C5 C4 108.5(2) . . ?
N12 C5 C6 124.9(3) . . ?
C6 C5 C4 125.4(3) . . ?
C89 C90 H90 119.4 . . ?
C91 C90 H90 119.4 . . ?
C91 C90 C89 121.1(3) . . ?
N8 C4 C5 129.9(3) . . ?
N8 C4 C3 123.8(3) . . ?
C3 C4 C5 106.3(3) . . ?
N7 C3 C4 123.9(3) . . ?
N7 C3 C2 129.4(3) . . ?
C4 C3 C2 106.6(2) . . ?
N10 C12 C13 108.6(2) . . ?
N10 C12 C11 125.4(3) . . ?
C11 C12 C13 125.1(3) . . ?
N5 C18 C19 123.7(3) . . ?
N5 C18 C17 129.9(3) . . ?
C19 C18 C17 106.4(2) . . ?
C76 C75 H75 119.6 . . ?
C80 C75 H75 119.6 . . ?
C80 C75 C76 120.9(3) . . ?
N10 C15 C14 108.3(2) . . ?
N10 C15 C16 125.0(3) . . ?
C16 C15 C14 125.3(3) . . ?
N12 C2 C3 108.0(3) . . ?
N12 C2 C1 125.3(3) . . ?
C1 C2 C3 125.0(3) . . ?
N9 C7 C6 123.7(3) . . ?
N9 C7 C8 108.7(3) . . ?
C6 C7 C8 126.6(3) . . ?
C5 C6 C76 114.4(3) . . ?
C7 C6 C5 119.7(3) . . ?
C7 C6 C76 125.7(3) . . ?
N6 C19 C18 123.9(3) . . ?
N6 C19 C20 129.2(3) . . ?
C18 C19 C20 106.8(2) . . ?
N11 C20 C19 108.1(2) . . ?
N11 C20 C1 124.3(3) . . ?
C1 C20 C19 126.4(3) . . ?
N5 C21 C22 118.9(3) . . ?
N5 C21 C30 122.0(3) . . ?
C22 C21 C30 119.1(3) . . ?
N3 C13 C12 130.3(3) . . ?
N3 C13 C14 123.4(3) . . ?
C14 C13 C12 106.2(2) . . ?
C2 C1 C20 120.0(3) . . ?
C2 C1 C61 116.0(2) . . ?
C20 C1 C61 123.7(3) . . ?
N4 C14 C15 130.2(3) . . ?
N4 C14 C13 123.7(3) . . ?
C13 C14 C15 106.0(2) . . ?
N2 C41 C50 122.0(3) . . ?
N2 C41 C42 118.5(3) . . ?
C42 C41 C50 119.5(3) . . ?
C75 C76 C6 115.1(3) . . ?
C77 C76 C75 119.9(3) . . ?
C77 C76 C6 123.9(3) . . ?
C90 C89 C11 115.3(3) . . ?
C94 C89 C90 120.1(3) . . ?
C94 C89 C11 123.7(3) . . ?
C15 C16 C103 115.8(2) . . ?
C17 C16 C15 120.3(3) . . ?
C17 C16 C103 123.3(2) . . ?
N4 C31 C32 118.8(3) . . ?
N4 C31 C40 121.9(3) . . ?
C32 C31 C40 119.3(3) . . ?
N1 C8 C7 130.2(3) . . ?
N1 C8 C9 123.8(3) . . ?
C9 C8 C7 105.9(3) . . ?
C21 C22 H22 119.1 . . ?
C21 C22 C23 121.7(3) . . ?
C23 C22 H22 119.1 . . ?
N1 C50 C41 121.7(3) . . ?
N1 C50 C49 118.8(3) . . ?
C49 C50 C41 119.5(3) . . ?
N2 C9 C8 123.9(3) . . ?
N2 C9 C10 129.6(3) . . ?
C8 C9 C10 106.5(2) . . ?
C22 C23 C28 119.2(3) . . ?
C22 C23 C24 122.7(3) . . ?
C24 C23 C28 118.2(3) . . ?
C108 C103 C16 121.1(3) . . ?
C104 C103 C16 118.2(3) . . ?
C104 C103 C108 120.0(3) . . ?
C59 C58 C57 121.8(3) . . ?
C59 C58 C53 120.0(3) . . ?
C57 C58 C53 118.1(3) . . ?
N6 C30 C21 122.1(3) . . ?
N6 C30 C29 118.4(3) . . ?
C29 C30 C21 119.5(3) . . ?
N11 C17 C18 108.3(2) . . ?
N11 C17 C16 124.1(2) . . ?
C16 C17 C18 126.8(3) . . ?
N7 C60 C59 118.1(3) . . ?
N7 C60 C51 122.5(3) . . ?
C59 C60 C51 119.4(3) . . ?
C30 C29 H29 119.5 . . ?
C28 C29 C30 121.0(3) . . ?
C28 C29 H29 119.5 . . ?
C103 C108 H108 119.6 . . ?
C103 C108 C107 120.8(3) . . ?
C107 C108 H108 119.6 . . ?
C94 C93 C99 118.6(3) . . ?
C92 C93 C94 118.4(3) . . ?
C92 C93 C99 122.8(3) . . ?
C29 C28 C23 119.4(3) . . ?
C29 C28 C27 122.3(3) . . ?
C27 C28 C23 118.3(3) . . ?
C58 C59 C60 120.8(3) . . ?
C58 C59 H59 119.6 . . ?
C60 C59 H59 119.6 . . ?
C28 C27 H27 119.6 . . ?
C26 C27 C28 120.8(3) . . ?
C26 C27 H27 119.6 . . ?
C31 C32 H32 119.4 . . ?
C31 C32 C33 121.2(3) . . ?
C33 C32 H32 119.4 . . ?
C75 C80 C79 117.6(3) . . ?
C75 C80 C81 122.0(3) . . ?
C79 C80 C81 120.3(3) . . ?
C12 C11 C89 114.7(3) . . ?
C10 C11 C12 119.8(3) . . ?
C10 C11 C89 125.4(3) . . ?
N3 C40 C31 122.0(3) . . ?
N3 C40 C39 118.6(3) . . ?
C39 C40 C31 119.4(3) . . ?
C89 C94 C93 120.2(3) . . ?
C89 C94 H94 119.9 . . ?
C93 C94 H94 119.9 . . ?
C62 C61 C1 121.6(3) . . ?
C66 C61 C1 117.6(3) . . ?
C66 C61 C62 120.3(3) . . ?
C93 C92 H92 118.8 . . ?
C93 C92 C91 122.4(3) . . ?
C91 C92 H92 118.8 . . ?
C32 C33 C38 119.6(3) . . ?
C32 C33 C34 121.7(3) . . ?
C34 C33 C38 118.6(3) . . ?
C61 C62 H62 119.7 . . ?
C63 C62 C61 120.5(3) . . ?
C63 C62 H62 119.7 . . ?
C40 C39 H39 119.4 . . ?
C38 C39 C40 121.3(3) . . ?
C38 C39 H39 119.4 . . ?
C76 C77 H77 119.8 . . ?
C76 C77 C78 120.5(3) . . ?
C78 C77 H77 119.8 . . ?
C50 C49 H49 119.5 . . ?
C50 C49 C48 121.0(3) . . ?
C48 C49 H49 119.5 . . ?
C106 C105 C104 117.8(3) . . ?
C106 C105 C109 123.0(3) . . ?
C104 C105 C109 119.1(3) . . ?
C108 C107 C106 118.0(3) . . ?
C108 C107 C113 119.6(3) . . ?
C106 C107 C113 122.3(3) . . ?
C61 C66 H66 119.6 . . ?
C61 C66 C65 120.8(3) . . ?
C65 C66 H66 119.6 . . ?
C105 C106 C107 122.4(3) . . ?
C105 C106 H106 118.8 . . ?
C107 C106 H106 118.8 . . ?
C90 C91 C92 117.6(3) . . ?
C90 C91 C95 121.1(3) . . ?
C92 C91 C95 121.1(3) . . ?
C41 C42 H42 119.5 . . ?
C43 C42 C41 121.0(3) . . ?
C43 C42 H42 119.5 . . ?
C77 C78 C85 122.4(3) . . ?
C79 C78 C77 118.1(3) . . ?
C79 C78 C85 119.3(3) . . ?
C58 C57 H57 119.5 . . ?
C56 C57 C58 121.1(3) . . ?
C56 C57 H57 119.5 . . ?
N9 C10 C9 108.2(3) . . ?
N9 C10 C11 124.5(3) . . ?
C11 C10 C9 126.3(3) . . ?
C103 C104 C105 120.9(3) . . ?
C103 C104 H104 119.5 . . ?
C105 C104 H104 119.5 . . ?
C39 C38 C33 119.2(3) . . ?
C39 C38 C37 122.3(3) . . ?
C37 C38 C33 118.4(3) . . ?
N8 C51 C60 121.7(3) . . ?
N8 C51 C52 118.6(3) . . ?
C52 C51 C60 119.6(3) . . ?
C52 C53 C58 119.0(3) . . ?
C52 C53 C54 122.1(3) . . ?
C54 C53 C58 119.0(3) . . ?
C57 C56 H56 119.7 . . ?
C57 C56 C55 120.6(3) . . ?
C55 C56 H56 119.7 . . ?
C80 C79 H79 118.5 . . ?
C78 C79 C80 123.0(3) . . ?
C78 C79 H79 118.5 . . ?
C62 C63 C64 117.9(3) . . ?
C62 C63 C67 121.8(3) . . ?
C64 C63 C67 120.2(3) . . ?
C51 C52 H52 119.4 . . ?
C53 C52 C51 121.2(3) . . ?
C53 C52 H52 119.4 . . ?
C23 C24 H24 119.6 . . ?
C25 C24 C23 120.9(3) . . ?
C25 C24 H24 119.6 . . ?
C38 C37 H37 119.6 . . ?
C36 C37 C38 120.8(3) . . ?
C36 C37 H37 119.6 . . ?
C66 C65 C71 119.2(3) . . ?
C64 C65 C66 117.5(3) . . ?
C64 C65 C71 123.0(3) . . ?
C42 C43 C48 119.6(3) . . ?
C42 C43 C44 121.3(4) . . ?
C44 C43 C48 119.1(3) . . ?
C34 C35 H35 119.5 . . ?
C34 C35 C36 121.0(3) . . ?
C36 C35 H35 119.5 . . ?
C33 C34 H34 119.7 . . ?
C35 C34 C33 120.5(3) . . ?
C35 C34 H34 119.7 . . ?
C27 C26 H26 119.5 . . ?
C27 C26 C25 121.0(3) . . ?
C25 C26 H26 119.5 . . ?
C24 C25 C26 120.9(3) . . ?
C24 C25 H25 119.6 . . ?
C26 C25 H25 119.6 . . ?
C91 C95 C98 112.1(3) . . ?
C91 C95 C97 108.2(3) . . ?
C91 C95 C96 109.6(3) . . ?
C98 C95 C97 107.8(3) . . ?
C98 C95 C96 109.3(3) . . ?
C96 C95 C97 109.7(3) . . ?
C53 C54 H54 119.8 . . ?
C55 C54 C53 120.4(3) . . ?
C55 C54 H54 119.8 . . ?
C80 C81 C82 111.8(3) . . ?
C80 C81 C83 107.8(3) . . ?
C82 C81 C83 107.8(3) . . ?
C84 C81 C80 110.3(3) . . ?
C84 C81 C82 109.3(3) . . ?
C84 C81 C83 109.7(3) . . ?
C63 C64 H64 118.5 . . ?
C65 C64 C63 122.9(3) . . ?
C65 C64 H64 118.5 . . ?
C37 C36 C35 120.6(3) . . ?
C37 C36 H36 119.7 . . ?
C35 C36 H36 119.7 . . ?
C65 C71 C74 107.5(3) . . ?
C72 C71 C65 111.8(3) . . ?
C72 C71 C74 109.4(4) . . ?
C72 C71 C73 107.2(4) . . ?
C73 C71 C65 112.3(3) . . ?
C73 C71 C74 108.5(3) . . ?
C56 C55 H55 119.6 . . ?
C54 C55 C56 120.8(3) . . ?
C54 C55 H55 119.6 . . ?
C93 C99 C102 109.6(3) . . ?
C100 C99 C93 113.7(4) . . ?
C100 C99 C102 106.6(4) . . ?
C100 C99 C101 112.7(4) . . ?
C101 C99 C93 108.5(3) . . ?
C101 C99 C102 105.3(4) . . ?
C49 C48 C43 119.4(3) . . ?
C49 C48 C47 122.7(4) . . ?
C47 C48 C43 117.9(3) . . ?
C95 C98 H98A 109.5 . . ?
C95 C98 H98B 109.5 . . ?
C95 C98 H98C 109.5 . . ?
H98A C98 H98B 109.5 . . ?
H98A C98 H98C 109.5 . . ?
H98B C98 H98C 109.5 . . ?
C105 C109 C110 107.5(3) . . ?
C111 C109 C105 112.3(3) . . ?
C111 C109 C110 108.4(3) . . ?
C112 C109 C105 110.3(3) . . ?
C112 C109 C110 109.8(4) . . ?
C112 C109 C111 108.6(4) . . ?
C107 C113 C115 107.7(4) . . ?
C107 C113 C1B 103.0(5) . . ?
C116 C113 C107 114.0(5) . . ?
C116 C113 C115 105.2(5) . . ?
C114 C113 C107 109.5(3) . . ?
C114 C113 C116 112.3(5) . . ?
C114 C113 C115 107.7(5) . . ?
C1A C113 C107 117.9(6) . . ?
C1A C113 C1B 104.0(10) . . ?
C1A C113 C1C 117.4(10) . . ?
C1C C113 C107 109.9(9) . . ?
C1C C113 C1B 102.0(10) . . ?
C70 C67 C63 109.4(3) . . ?
C70 C67 C69 109.3(4) . . ?
C69 C67 C63 109.5(3) . . ?
C68 C67 C63 112.8(3) . . ?
C68 C67 C70 107.9(4) . . ?
C68 C67 C69 107.9(4) . . ?
C78 C85 C86 111.6(3) . . ?
C78 C85 C87 106.9(3) . . ?
C86 C85 C87 101.4(4) . . ?
C88 C85 C78 114.8(3) . . ?
C88 C85 C86 112.6(4) . . ?
C88 C85 C87 108.5(4) . . ?
C95 C97 H97A 109.5 . . ?
C95 C97 H97B 109.5 . . ?
C95 C97 H97C 109.5 . . ?
H97A C97 H97B 109.5 . . ?
H97A C97 H97C 109.5 . . ?
H97B C97 H97C 109.5 . . ?
C71 C74 H74A 109.5 . . ?
C71 C74 H74B 109.5 . . ?
C71 C74 H74C 109.5 . . ?
H74A C74 H74B 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C81 C82 H82A 109.5 . . ?
C81 C82 H82B 109.5 . . ?
C81 C82 H82C 109.5 . . ?
H82A C82 H82B 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C109 C110 H11A 109.5 . . ?
C109 C110 H11B 109.5 . . ?
C109 C110 H11C 109.5 . . ?
H11A C110 H11B 109.5 . . ?
H11A C110 H11C 109.5 . . ?
H11B C110 H11C 109.5 . . ?
C81 C83 H83A 109.5 . . ?
C81 C83 H83B 109.5 . . ?
C81 C83 H83C 109.5 . . ?
H83A C83 H83B 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
C95 C96 H96A 109.5 . . ?
C95 C96 H96B 109.5 . . ?
C95 C96 H96C 109.5 . . ?
H96A C96 H96B 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?
C81 C84 H84A 109.5 . . ?
C81 C84 H84B 109.5 . . ?
C81 C84 H84C 109.5 . . ?
H84A C84 H84B 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
C109 C111 H11D 109.5 . . ?
C109 C111 H11E 109.5 . . ?
C109 C111 H11F 109.5 . . ?
H11D C111 H11E 109.5 . . ?
H11D C111 H11F 109.5 . . ?
H11E C111 H11F 109.5 . . ?
C99 C102 H10A 109.5 . . ?
C99 C102 H10B 109.5 . . ?
C99 C102 H10C 109.5 . . ?
H10A C102 H10B 109.5 . . ?
H10A C102 H10C 109.5 . . ?
H10B C102 H10C 109.5 . . ?
C109 C112 H11G 109.5 . . ?
C109 C112 H11H 109.5 . . ?
C109 C112 H11I 109.5 . . ?
H11G C112 H11H 109.5 . . ?
H11G C112 H11I 109.5 . . ?
H11H C112 H11I 109.5 . . ?
C99 C100 H10D 109.5 . . ?
C99 C100 H10E 109.5 . . ?
C99 C100 H10F 109.5 . . ?
H10D C100 H10E 109.5 . . ?
H10D C100 H10F 109.5 . . ?
H10E C100 H10F 109.5 . . ?
C71 C72 H72A 109.5 . . ?
C71 C72 H72B 109.5 . . ?
C71 C72 H72C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C71 C73 H73A 109.5 . . ?
C71 C73 H73B 109.5 . . ?
C71 C73 H73C 109.5 . . ?
H73A C73 H73B 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C113 C116 H11J 109.5 . . ?
C113 C116 H11K 109.5 . . ?
C113 C116 H11L 109.5 . . ?
H11J C116 H11K 109.5 . . ?
H11J C116 H11L 109.5 . . ?
H11K C116 H11L 109.5 . . ?
C67 C70 H70A 109.5 . . ?
C67 C70 H70B 109.5 . . ?
C67 C70 H70C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C67 C69 H69A 109.5 . . ?
C67 C69 H69B 109.5 . . ?
C67 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C85 C86 H86A 109.5 . . ?
C85 C86 H86B 109.5 . . ?
C85 C86 H86C 109.5 . . ?
H86A C86 H86B 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
C85 C88 H88A 109.5 . . ?
C85 C88 H88B 109.5 . . ?
C85 C88 H88C 109.5 . . ?
H88A C88 H88B 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
C67 C68 H68A 109.5 . . ?
C67 C68 H68B 109.5 . . ?
C67 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C99 C101 H10G 109.5 . . ?
C99 C101 H10H 109.5 . . ?
C99 C101 H10I 109.5 . . ?
H10G C101 H10H 109.5 . . ?
H10G C101 H10I 109.5 . . ?
H10H C101 H10I 109.5 . . ?
C85 C87 H87A 109.5 . . ?
C85 C87 H87B 109.5 . . ?
C85 C87 H87C 109.5 . . ?
H87A C87 H87B 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
C113 C114 H11M 109.5 . . ?
C113 C114 H11N 109.5 . . ?
C113 C114 H11O 109.5 . . ?
H11M C114 H11N 109.5 . . ?
H11M C114 H11O 109.5 . . ?
H11N C114 H11O 109.5 . . ?
C113 C115 H11P 109.5 . . ?
C113 C115 H11Q 109.5 . . ?
C113 C115 H11R 109.5 . . ?
H11P C115 H11Q 109.5 . . ?
H11P C115 H11R 109.5 . . ?
H11Q C115 H11R 109.5 . . ?
C113 C1A H1AA 109.5 . . ?
C113 C1A H1AB 109.5 . . ?
C113 C1A H1AC 109.5 . . ?
H1AA C1A H1AB 109.5 . . ?
H1AA C1A H1AC 109.5 . . ?
H1AB C1A H1AC 109.5 . . ?
C113 C1B H1BA 109.5 . . ?
C113 C1B H1BB 109.5 . . ?
C113 C1B H1BC 109.5 . . ?
H1BA C1B H1BB 109.5 . . ?
H1BA C1B H1BC 109.5 . . ?
H1BB C1B H1BC 109.5 . . ?
C113 C1C H1CA 109.5 . . ?
C113 C1C H1CB 109.5 . . ?
C113 C1C H1CC 109.5 . . ?
H1CA C1C H1CB 109.5 . . ?
H1CA C1C H1CC 109.5 . . ?
H1CB C1C H1CC 109.5 . . ?
C48 C47 H47 119.8 . . ?
C46 C47 C48 120.4(5) . . ?
C46 C47 H47 119.8 . . ?
C43 C44 H44 119.7 . . ?
C45 C44 C43 120.6(4) . . ?
C45 C44 H44 119.7 . . ?
C44 C45 H45 119.8 . . ?
C44 C45 C46 120.3(4) . . ?
C46 C45 H45 119.8 . . ?
C47 C46 C45 121.6(4) . . ?
C47 C46 H46 119.2 . . ?
C45 C46 H46 119.2 . . ?

_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 -0.008 0.000 1392 289 ' '
2 1.000 0.003 0.500 1393 288 ' '
3 0.468 0.023 0.688 11 -1 ' '
4 -0.031 0.477 0.188 11 -1 ' '
5 0.031 0.523 0.812 11 -1 ' '
6 0.531 0.977 0.312 11 -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 2.481
_oxdiff_exptl_absorpt_empirical_full_min 0.596
####################################################################### 
# 
# 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_424_sq
_database_code_depnum_ccdc_archive 'CCDC 2061486'
loop_
_audit_author_name
_audit_author_address
'yan Fan'
;Hunan Normal University
China
;
_audit_update_record             
;
2021-02-06 deposited with the CCDC.	2021-09-01 downloaded from the CCDC.
;
_audit_creation_date             2021-02-04
_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         'C263 H293 N21 Zn3'
_chemical_formula_sum            'C263 H293 N21 Zn3'
_chemical_formula_weight         3944.28
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C100 H100 Ni3 N20'
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                   23.4051(8)
_cell_length_b                   25.6957(5)
_cell_length_c                   26.3918(7)
_cell_angle_alpha                98.679(2)
_cell_angle_beta                 90.766(2)
_cell_angle_gamma                91.045(2)
_cell_volume                     15685.9(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    20760
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      70.7270
_cell_measurement_theta_min      3.7850
_shelx_estimated_absorpt_T_max   0.988
_shelx_estimated_absorpt_T_min   0.843
_exptl_absorpt_coefficient_mu    0.591
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.56448
_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    0.835
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             4216
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1043
_diffrn_reflns_av_unetI/netI     0.0934
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            219999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        66.600
_diffrn_reflns_theta_max         66.600
_diffrn_reflns_theta_min         3.907
_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 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      9.00  36.00   1.00   10.00    --  -34.48  19.00 -60.00   27
  2  ω      8.00 102.00   1.00   10.00    --   34.48  77.00   0.00   94
  3  ω    113.00 173.00   1.00   20.00    --  105.88  77.00  60.00   60
  4  ω    148.00 173.00   1.00   20.00    --  105.88  61.00  30.00   25
  5  ω    121.00 171.00   1.00   20.00    --  105.88  77.00 120.00   50
  6  ω    124.00 163.00   1.00   20.00    --  105.88  30.00  60.00   39
  7  ω    122.00 173.00   1.00   20.00    --  105.88  77.00  90.00   51
  8  ω    122.00 159.00   1.00   20.00    --  105.88  77.00 150.00   37
  9  ω     88.00 117.00   1.00   20.00    --  105.88  61.00 120.00   29
 10  ω     88.00 114.00   1.00   20.00    --  105.88  61.00  60.00   26
 11  ω     88.00 115.00   1.00   20.00    --  105.88  61.00  90.00   27
 12  ω     84.00 117.00   1.00   20.00    --  105.88  30.00  60.00   33
 13  ω     88.00 118.00   1.00   20.00    --  105.88  61.00   0.00   30
 14  ω    120.00 159.00   1.00   20.00    --  105.88  77.00 -30.00   39
 15  ω    122.00 170.00   1.00   20.00    --  105.88  77.00 -60.00   48
 16  ω    133.00 173.00   1.00   20.00    --  105.88  77.00-120.00   40
 17  ω    139.00 167.00   1.00   20.00    --  105.88  77.00-150.00   28
 18  ω    122.00 173.00   1.00   20.00    --  105.88  77.00 -90.00   51
 19  ω    114.00 169.00   1.00   20.00    --  105.88  77.00-180.00   55
 20  ω    118.00 173.00   1.00   20.00    --  105.88  30.00-120.00   55
 21  ω     88.00 114.00   1.00   20.00    --  105.88  61.00 -60.00   26
 22  ω     84.00 117.00   1.00   20.00    --  105.88  30.00 -90.00   33
 23  ω     84.00 118.00   1.00   20.00    --  105.88  30.00-150.00   34
 24  ω     84.00 113.00   1.00   20.00    --  105.88  30.00-180.00   29
 25  ω     88.00 115.00   1.00   20.00    --  105.88  61.00-150.00   27
 26  ω     88.00 114.00   1.00   20.00    --  105.88  61.00-180.00   26
 27  ω     79.00 105.00   1.00   20.00    --  105.88  77.00-180.00   26
 28  ω     79.00 105.00   1.00   20.00    --  105.88  77.00-150.00   26
 29  ω     79.00 105.00   1.00   20.00    --  105.88  77.00-120.00   26
 30  ω     79.00 107.00   1.00   20.00    --  105.88  77.00 -90.00   28
 31  ω     79.00 105.00   1.00   20.00    --  105.88  77.00 -60.00   26
 32  ω     79.00 107.00   1.00   20.00    --  105.88  77.00 -30.00   28
 33  ω     79.00 171.00   1.00   20.00    --  105.88  77.00   0.00   92
 34  ω     88.00 115.00   1.00   20.00    --  105.88  61.00  30.00   27
 35  ω     84.00 124.00   1.00   20.00    --  105.88  30.00 -30.00   40
 36  ω     84.00 123.00   1.00   20.00    --  105.88  30.00 -60.00   39
 37  ω     84.00 110.00   1.00   20.00    --  105.88  30.00   0.00   26
 38  ω     84.00 111.00   1.00   20.00    --  105.88  30.00  30.00   27
 39  ω     79.00 105.00   1.00   20.00    --  105.88  77.00  60.00   26
 40  ω     79.00 106.00   1.00   20.00    --  105.88  77.00 120.00   27
 41  ω     79.00 105.00   1.00   20.00    --  105.88  77.00 150.00   26
 42  ω     84.00 115.00   1.00   20.00    --  105.88  30.00 150.00   31
 43  ω     84.00 110.00   1.00   20.00    --  105.88  30.00 120.00   26
 44  ω     84.00 110.00   1.00   20.00    --  105.88  30.00  90.00   26
 45  ω     79.00 105.00   1.00   20.00    --  105.88  77.00  30.00   26
 46  ω     79.00 105.00   1.00   20.00    --  105.88  77.00  90.00   26
 47  ω     19.00  80.00   1.00   10.00    --   34.48  38.00   0.00   61
 48  ω     11.00  68.00   1.00   10.00    --   34.48  77.00 120.00   57
 49  ω      8.00  90.00   1.00   10.00    --   34.48  77.00  60.00   82
 50  ω      9.00  63.00   1.00   10.00    --   34.48  77.00 -30.00   54
 51  ω      8.00 101.00   1.00   10.00    --   34.48  77.00 -90.00   93
 52  ω     58.00  88.00   1.00   10.00    --   34.48  77.00-180.00   30
 53  ω     57.00 101.00   1.00   10.00    --   34.48  77.00-150.00   44
 54  ω     84.00 115.00   1.00   20.00    --  105.88  30.00-120.00   31
 55  ω     39.00 132.00   1.00   20.00    --  105.88 -77.00-120.00   93
 56  ω     87.00 116.00   1.00   20.00    --  105.88-111.00 -60.00   29
 57  ω     52.00 115.00   1.00   20.00    --  105.88-111.00-180.00   63
 58  ω     39.00  87.00   1.00   10.00    --   34.48-125.00 -90.00   48
 59  ω     37.00 109.00   1.00   20.00    --  105.88 -94.00  30.00   72
 60  ω     38.00  63.00   1.00   20.00    --  105.88-111.00 -60.00   25
 61  ω     37.00  95.00   1.00   20.00    --  105.88 -94.00-150.00   58
 62  ω     16.00 104.00   1.00   10.00    --   34.48  38.00-180.00   88
 63  ω      9.00  54.00   1.00   10.00    --   34.48  77.00-150.00   45
 64  ω      8.00  45.00   1.00   10.00    --   34.48  77.00-180.00   37
 65  ω    -10.00  53.00   1.00   10.00    --   34.48 -38.00 -30.00   63
 66  ω     34.00  88.00   1.00   10.00    --   34.48-125.00  60.00   54
 67  ω     40.00  98.00   1.00   20.00    --  105.88 -77.00  60.00   58
 68  ω     -2.00  23.00   1.00   10.00    --   34.48  94.00  -5.26   25
 69  ω    -14.00  25.00   1.00   10.00    --  -34.48  77.00 120.00   39
 70  ω    -61.00 -31.00   1.00   10.00    --  -34.48  77.00 120.00   30
 71  ω    -58.00 -12.00   1.00   10.00    --  -34.48  19.00 -60.00   46
 72  ω    -32.00  45.00   1.00   10.00    --   34.48 -77.00-180.00   77
 73  ω    -30.00  50.00   1.00   10.00    --   34.48 -57.00-120.00   80
 74  ω    -33.00  33.00   1.00   10.00    --   34.48 -77.00 -30.00   66
 75  ω    -33.00  59.00   1.00   10.00    --   34.48 -77.00  90.00   92
;
_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      -0.0117387000
_diffrn_orient_matrix_UB_12      -0.0127108000
_diffrn_orient_matrix_UB_13      -0.0581722000
_diffrn_orient_matrix_UB_21      -0.0322764000
_diffrn_orient_matrix_UB_22      -0.0509036000
_diffrn_orient_matrix_UB_23      0.0078011000
_diffrn_orient_matrix_UB_31      -0.0561741000
_diffrn_orient_matrix_UB_32      0.0304472000
_diffrn_orient_matrix_UB_33      0.0065450000
_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                27674
_reflns_number_total             55376
_reflns_odcompleteness_completeness 99.94
_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         1.435
_refine_diff_density_min         -0.624
_refine_diff_density_rms         0.086
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.184
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     3084
_refine_ls_number_reflns         55376
_refine_ls_number_restraints     2046
_refine_ls_R_factor_all          0.1888
_refine_ls_R_factor_gt           0.1253
_refine_ls_restrained_S_all      1.207
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3490
_refine_ls_wR_factor_ref         0.3994
_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
 C52A-C51A
 2.5 with sigma of 0.02
 C37A-C35A = C35A-C36A = C35A-C38A
 1.55 with sigma of 0.02
 C37A-C33A
 2.5 with sigma of 0.02
 C38A-C33A
 2.5 with sigma of 0.02
 C36A-C33A
 2.5 with sigma of 0.02
 C37A-C36A
 2.5 with sigma of 0.02
 C36A-C38A
 2.5 with sigma of 0.02
 C38A-C37A
 2.5 with sigma of 0.02
 C39A-C40A = C39A-C42A = C41A-C39A = C31A-C39A
 1.55 with sigma of 0.02
 C40A-C31A
 2.5 with sigma of 0.02
 C42A-C31A
 2.5 with sigma of 0.02
 C41A-C31A
 2.5 with sigma of 0.02
 C42A-C40A
 2.5 with sigma of 0.02
 C42A-C41A
 2.5 with sigma of 0.02
 C40A-C41A
 2.5 with sigma of 0.02
 C1G-C1B
 2.5 with sigma of 0.02
 C1W-C1B
 2.5 with sigma of 0.02
 C1G-C1W
 2.5 with sigma of 0.02
 C1S-C1U
 1.55 with sigma of 0.02
 C1U-C1F
 1.55 with sigma of 0.02
 C1S-C1F
 2.5 with sigma of 0.02
 C1X-C1U
 1.55 with sigma of 0.02
 C1X-C1F
 2.5 with sigma of 0.02
 C1X-C1S
 2.5 with sigma of 0.02
 C220-C1L
 2.5 with sigma of 0.02
 C1R-C1L
 2.5 with sigma of 0.02
 C1R-C220
 2.5 with sigma of 0.02
 C2G-C1P
 2.5 with sigma of 0.02
 C2E-C1P
 1.55 with sigma of 0.02
 C1Q-C1L
 2.5 with sigma of 0.02
 C220-C1Q
 2.5 with sigma of 0.02
 C1R-C1Q
 2.5 with sigma of 0.02
 C2D-C2G
 2.5 with sigma of 0.02
 C2D-C1P
 2.5 with sigma of 0.02
 C2G-C2D
 2.5 with sigma of 0.02
 C51A-C50A
 2.5 with sigma of 0.02
 C50A-C52A
 2.5 with sigma of 0.02
 C1S-C1U = C1U-C1V
 1.55 with sigma of 0.02
 C1V-C1U
 1.55 with sigma of 0.02
 C1V-C1F
 2.5 with sigma of 0.02
 C1S-C1V
 2.5 with sigma of 0.02
 C1X-C1V
 2.5 with sigma of 0.02
 C1I-C1B
 2.5 with sigma of 0.02
 C1G-C1I
 2.5 with sigma of 0.02
 C1W-C1I
 2.5 with sigma of 0.02
 C56-C47
 2.5 with sigma of 0.02
 C54-C47
 2.5 with sigma of 0.02
 C55-C47
 2.5 with sigma of 0.02
 C56-C55
 2.5 with sigma of 0.02
 C55-C54
 2.5 with sigma of 0.02
 C54-C56
 2.5 with sigma of 0.02
 C53-C47 = C56-C53 = C54-C53 = C55-C53 = C52-C49 = C51-C49 = C49-C45 = C50-C49
 1.55 with sigma of 0.02
 C45-C50
 2.5 with sigma of 0.02
 C52-C45
 2.5 with sigma of 0.02
 C51-C45
 2.5 with sigma of 0.02
 C50-C51
 2.5 with sigma of 0.02
 C50-C52
 2.5 with sigma of 0.02
 C52-C51
 2.5 with sigma of 0.02
 C41-C42
 2.5 with sigma of 0.02
 C40-C42
 2.5 with sigma of 0.02
 C36-C38
 2.5 with sigma of 0.02
 C38-C37
 2.5 with sigma of 0.02
 C37-C36
 2.5 with sigma of 0.02
 C42-C41
 2.5 with sigma of 0.02
 C42-C40
 2.5 with sigma of 0.02
 C41-C40
 2.5 with sigma of 0.02
 C36-C37
 2.5 with sigma of 0.02
 C37-C38
 2.5 with sigma of 0.02
 C38-C36
 2.5 with sigma of 0.02
 C40-C39 = C31-C39 = C42-C39 = C41-C39 = C33-C35 = C37-C35 = C38-C35 = C35-C36
 1.55 with sigma of 0.02
 C37-C33
 2.5 with sigma of 0.02
 C38-C33
 2.5 with sigma of 0.02
 C36-C33
 2.5 with sigma of 0.02
 C52A-C45
 2.5 with sigma of 0.02
 C51A-C45
 2.5 with sigma of 0.02
 C124-C121 = C122-C121 = C121-C113 = C123-C121 = C120-C117 = C119-C117 = C118-
 C117 = C115-C117
 1.55 with sigma of 0.02
 C122-C113
 2.5 with sigma of 0.02
 C120-C119
 2.5 with sigma of 0.02
 C119-C118
 2.5 with sigma of 0.02
 C120-C118
 2.5 with sigma of 0.02
 C124-C123
 2.5 with sigma of 0.02
 C123-C122
 2.5 with sigma of 0.02
 C122-C124
 2.5 with sigma of 0.02
 C120-C115
 2.5 with sigma of 0.02
 C119-C115
 2.5 with sigma of 0.02
 C118-C115
 2.5 with sigma of 0.02
 C124-C113
 2.5 with sigma of 0.02
 C113-C122
 2.5 with sigma of 0.02
 C123-C113
 2.5 with sigma of 0.02
 C219-C217 = C218-C217 = C217-C209 = C211-C213 = C215-C213 = C216-C213 = C213-
 C214
 1.55 with sigma of 0.02
 C1T-C209
 2.5 with sigma of 0.02
 C219-C209
 2.5 with sigma of 0.02
 C218-C209
 2.5 with sigma of 0.02
 C211-C216
 2.5 with sigma of 0.02
 C214-C211
 2.5 with sigma of 0.02
 C215-C211
 2.5 with sigma of 0.02
 C216-C215
 2.5 with sigma of 0.02
 C215-C214
 2.5 with sigma of 0.02
 C214-C216
 2.5 with sigma of 0.02
 C1T-C218
 2.5 with sigma of 0.02
 C218-C219
 2.5 with sigma of 0.02
 C1T-C219
 2.5 with sigma of 0.02
 C50A-C45
 2.5 with sigma of 0.02
 Zn2-N14
 2.42 with sigma of 0.02
 C2G-C2F
 2.5 with sigma of 0.02
 C2F-C1P
 2.5 with sigma of 0.02
 C2F-C2G
 2.5 with sigma of 0.02
 C2E-C1P = C2F-C2E = C2D-C2E = C2E-C2G
 1.55 with sigma of 0.02
 C2F-C2D
 2.5 with sigma of 0.02
 C2D-C2F
 2.5 with sigma of 0.02
 C245-C1Y = C245-C1Z = C245-C29 = C246-C1Y = C246-C1Z = C247-C1Y = C247-C29 =
 C268-C1Z = C268-C29 = C51-C49 = C51A-C49 = C50-C49 = C50A-C49 = C52-C49 = C49-
 C45
 1.55 with sigma of 0.02
 C245-C1Y = C245-C1Z = C245-C29 = C246-C1Y = C246-C1Z = C247-C1Y = C247-C29 =
 C268-C1Z = C268-C29 = C52A-C49
 1.55 with sigma of 0.02
 C229-C223
 2.5 with sigma of 0.02
 C230-C223
 2.5 with sigma of 0.02
 C230-C229
 2.5 with sigma of 0.02
 C227-C223 = C228-C227 = C229-C227 = C230-C227
 1.55 with sigma of 0.02
 C228-C223
 2.5 with sigma of 0.02
 C228-C229
 2.5 with sigma of 0.02
 C228-C230
 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(C1A) \\sim Ueq, Uanis(C1B) \\sim Ueq, Uanis(C1C) \\sim Ueq, Uanis(C1D)
\\sim Ueq, Uanis(C1E) \\sim Ueq, Uanis(C1F) \\sim Ueq, Uanis(C1G) \\sim Ueq,
Uanis(C1H) \\sim Ueq, Uanis(C1I) \\sim Ueq, Uanis(C1J) \\sim Ueq, Uanis(C1K)
\\sim Ueq, Uanis(C1L) \\sim Ueq, Uanis(C1M) \\sim Ueq, Uanis(C1N) \\sim Ueq,
Uanis(C1O) \\sim Ueq, Uanis(C1P) \\sim Ueq, Uanis(C1Q) \\sim Ueq, Uanis(C1R)
\\sim Ueq, Uanis(C220) \\sim Ueq, Uanis(C1S) \\sim Ueq, Uanis(C1U) \\sim Ueq,
Uanis(C1V) \\sim Ueq, Uanis(C1W) \\sim Ueq, Uanis(C1X) \\sim Ueq: with sigma of
0.005 and sigma for terminal atoms of 0.01
Uanis(C33) \\sim Ueq, Uanis(C32) \\sim Ueq, Uanis(C31) \\sim Ueq, Uanis(C30)
\\sim Ueq, Uanis(C2H) \\sim Ueq, Uanis(C34) \\sim Ueq, Uanis(C39) \\sim Ueq,
Uanis(C40) \\sim Ueq, Uanis(C41) \\sim Ueq, Uanis(C42) \\sim Ueq, Uanis(C38)
\\sim Ueq, Uanis(C36) \\sim Ueq, Uanis(C35) \\sim Ueq, Uanis(C37) \\sim Ueq,
Uanis(C35A) \\sim Ueq, Uanis(C33A) \\sim Ueq, Uanis(C34A) \\sim Ueq,
Uanis(C32A) \\sim Ueq, Uanis(C29A) \\sim Ueq, Uanis(C30A) \\sim Ueq,
Uanis(C38A) \\sim Ueq, Uanis(C37A) \\sim Ueq, Uanis(C31A) \\sim Ueq,
Uanis(C41A) \\sim Ueq, Uanis(C42A) \\sim Ueq, Uanis(C40A) \\sim Ueq,
Uanis(C39A) \\sim Ueq, Uanis(C36A) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
Uanis(C112) \\sim Ueq, Uanis(C113) \\sim Ueq, Uanis(C114) \\sim Ueq,
Uanis(C115) \\sim Ueq, Uanis(C116) \\sim Ueq, Uanis(C111) \\sim Ueq,
Uanis(C121) \\sim Ueq, Uanis(C209) \\sim Ueq, Uanis(C208) \\sim Ueq,
Uanis(C207) \\sim Ueq, Uanis(C212) \\sim Ueq, Uanis(C211) \\sim Ueq,
Uanis(C210) \\sim Ueq, Uanis(C117) \\sim Ueq, Uanis(C122) \\sim Ueq,
Uanis(C123) \\sim Ueq, Uanis(C124) \\sim Ueq, Uanis(C119) \\sim Ueq,
Uanis(C118) \\sim Ueq, Uanis(C120) \\sim Ueq, Uanis(C217) \\sim Ueq,
Uanis(C218) \\sim Ueq, Uanis(C219) \\sim Ueq, Uanis(C213) \\sim Ueq,
Uanis(C215) \\sim Ueq, Uanis(C216) \\sim Ueq, Uanis(C214) \\sim Ueq, Uanis(C1T)
\\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(C137) \\sim Ueq, Uanis(C138) \\sim Ueq, Uanis(C135) \\sim Ueq,
Uanis(C136) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(C260) \\sim Ueq, Uanis(C261) \\sim Ueq, Uanis(C262) \\sim Ueq, Uanis(N22)
\\sim Ueq, Uanis(C258) \\sim Ueq, Uanis(C259) \\sim Ueq: with sigma of 0.005
and sigma for terminal atoms of 0.01
Uanis(C49) \\sim Ueq, Uanis(C52) \\sim Ueq, Uanis(C51) \\sim Ueq, Uanis(C50)
\\sim Ueq, Uanis(C50A) \\sim Ueq, Uanis(C52A) \\sim Ueq, Uanis(C51A) \\sim Ueq:
with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(C1X) \\sim Ueq, Uanis(C1V) \\sim Ueq, Uanis(C123) \\sim Ueq, Uanis(C1S)
\\sim Ueq, Uanis(C124) \\sim Ueq, Uanis(C1U) \\sim Ueq, Uanis(C121) \\sim Ueq,
Uanis(C122) \\sim Ueq: with sigma of 0.003 and sigma for terminal atoms of 0.006
Uanis(C2D) \\sim Ueq, Uanis(C2E) \\sim Ueq, Uanis(C2F) \\sim Ueq, Uanis(C2G)
\\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(C245) \\sim Ueq, Uanis(C246) \\sim Ueq, Uanis(C247) \\sim Ueq,
Uanis(C268) \\sim Ueq, Uanis(C1Y) \\sim Ueq, Uanis(C1Z) \\sim Ueq, Uanis(C29)
\\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(C112) \\sim Ueq, Uanis(C113) \\sim Ueq, Uanis(C114) \\sim Ueq,
Uanis(C115) \\sim Ueq, Uanis(C116) \\sim Ueq, Uanis(C111) \\sim Ueq,
Uanis(C121) \\sim Ueq, Uanis(C117) \\sim Ueq, Uanis(C122) \\sim Ueq,
Uanis(C123) \\sim Ueq, Uanis(C124) \\sim Ueq, Uanis(C119) \\sim Ueq,
Uanis(C118) \\sim Ueq, Uanis(C120) \\sim Ueq, Uanis(C1A) \\sim Ueq, Uanis(C1B)
\\sim Ueq, Uanis(C1C) \\sim Ueq, Uanis(C1D) \\sim Ueq, Uanis(C1E) \\sim Ueq,
Uanis(C1F) \\sim Ueq, Uanis(C1G) \\sim Ueq, Uanis(C1H) \\sim Ueq, Uanis(C1I)
\\sim Ueq, Uanis(C1S) \\sim Ueq, Uanis(C1U) \\sim Ueq, Uanis(C1V) \\sim Ueq,
Uanis(C1W) \\sim Ueq, Uanis(C1X) \\sim Ueq: with sigma of 0.002 and sigma for
terminal atoms of 0.005
Uanis(Zn3) \\sim Ueq, Uanis(Zn2) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
Uanis(C227) \\sim Ueq, Uanis(C230) \\sim Ueq, Uanis(C228) \\sim Ueq,
Uanis(C229) \\sim Ueq, Uanis(C77) \\sim Ueq, Uanis(C78) \\sim Ueq, Uanis(C80)
\\sim Ueq, Uanis(C79) \\sim Ueq, Uanis(C81) \\sim Ueq, Uanis(C84) \\sim Ueq,
Uanis(C83) \\sim Ueq, Uanis(C82) \\sim Ueq, Uanis(C200) \\sim Ueq, Uanis(C202)
\\sim Ueq, Uanis(C201) \\sim Ueq, Uanis(C199) \\sim Ueq: with sigma of 0.005
and sigma for terminal atoms of 0.01
Uanis(C203) \\sim Ueq, Uanis(C205) \\sim Ueq, Uanis(C206) \\sim Ueq,
Uanis(C204) \\sim Ueq, Uanis(C2B) \\sim Ueq, Uanis(C2C) \\sim Ueq, Uanis(C2A)
\\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
5. Others
 Sof(C1A)=Sof(H1A)=Sof(C1B)=Sof(C1C)=Sof(H1C)=Sof(C1D)=Sof(C1E)=Sof(H1E)=
 Sof(C1F)=Sof(C1G)=Sof(H1GA)=Sof(H1GB)=Sof(H1GC)=Sof(C1H)=Sof(C1I)=Sof(H1IA)=
 Sof(H1IB)=Sof(H1IC)=Sof(C1S)=Sof(H1SA)=Sof(H1SB)=Sof(H1SC)=Sof(C1U)=Sof(C1V)=
 Sof(H1VA)=Sof(H1VB)=Sof(H1VC)=Sof(C1W)=Sof(H1WA)=Sof(H1WB)=Sof(H1WC)=Sof(C1X)=
 Sof(H1XA)=Sof(H1XB)=Sof(H1XC)=1-FVAR(1)
 Sof(C112)=Sof(H112)=Sof(C113)=Sof(C114)=Sof(H114)=Sof(C115)=Sof(C116)=
 Sof(H116)=Sof(C111)=Sof(C121)=Sof(C117)=Sof(C122)=Sof(H12A)=Sof(H12B)=
 Sof(H12C)=Sof(C123)=Sof(H12D)=Sof(H12E)=Sof(H12F)=Sof(C124)=Sof(H12G)=
 Sof(H12H)=Sof(H12I)=Sof(C119)=Sof(H11A)=Sof(H11B)=Sof(H11C)=Sof(C118)=
 Sof(H11D)=Sof(H11E)=Sof(H11F)=Sof(C120)=Sof(H12J)=Sof(H12K)=Sof(H12L)=FVAR(1)
 Sof(C1J)=Sof(C1K)=Sof(H1K)=Sof(C1L)=Sof(C1M)=Sof(H1M)=Sof(C1N)=Sof(C1O)=
 Sof(H1O)=Sof(C1P)=Sof(C1Q)=Sof(H1QA)=Sof(H1QB)=Sof(H1QC)=Sof(C1R)=Sof(H1RA)=
 Sof(H1RB)=Sof(H1RC)=Sof(C220)=Sof(H22G)=Sof(H22H)=Sof(H22I)=Sof(C2D)=Sof(H2DA)=
 Sof(H2DB)=Sof(H2DC)=Sof(C2E)=Sof(C2F)=Sof(H2FA)=Sof(H2FB)=Sof(H2FC)=Sof(C2G)=
 Sof(H2GA)=Sof(H2GB)=Sof(H2GC)=1-FVAR(2)
 Sof(C209)=Sof(C208)=Sof(H208)=Sof(C207)=Sof(C212)=Sof(H212)=Sof(C211)=
 Sof(C210)=Sof(H210)=Sof(C217)=Sof(C218)=Sof(H21A)=Sof(H21B)=Sof(H21C)=
 Sof(C219)=Sof(H21D)=Sof(H21E)=Sof(H21F)=Sof(C213)=Sof(C215)=Sof(H21G)=
 Sof(H21H)=Sof(H21I)=Sof(C216)=Sof(H21J)=Sof(H21K)=Sof(H21L)=Sof(C214)=
 Sof(H21M)=Sof(H21N)=Sof(H21O)=Sof(C1T)=Sof(H1TA)=Sof(H1TB)=Sof(H1TC)=FVAR(2)
 Sof(C50A)=Sof(H50D)=Sof(H50E)=Sof(H50F)=Sof(C52A)=Sof(H52D)=Sof(H52E)=
 Sof(H52F)=Sof(C51A)=Sof(H51D)=Sof(H51E)=Sof(H51F)=1-FVAR(3)
 Sof(C52)=Sof(H52A)=Sof(H52B)=Sof(H52C)=Sof(C51)=Sof(H51A)=Sof(H51B)=Sof(H51C)=
 Sof(C50)=Sof(H50A)=Sof(H50B)=Sof(H50C)=FVAR(3)
 Sof(C1Y)=Sof(H1YA)=Sof(H1YB)=Sof(H1YC)=Sof(C1Z)=Sof(H1ZA)=Sof(H1ZB)=Sof(H1ZC)=
 Sof(C29)=Sof(H29A)=Sof(H29B)=Sof(H29C)=1-FVAR(4)
 Sof(C246)=Sof(H24J)=Sof(H24K)=Sof(H24L)=Sof(C247)=Sof(H24M)=Sof(H24N)=
 Sof(H24O)=Sof(C268)=Sof(H26A)=Sof(H26B)=Sof(H26C)=FVAR(4)
 Sof(C2A)=Sof(H2AA)=Sof(H2AB)=Sof(H2AC)=Sof(C2B)=Sof(H2BA)=Sof(H2BB)=Sof(H2BC)=
 Sof(C2C)=Sof(H2CA)=Sof(H2CB)=Sof(H2CC)=1-FVAR(5)
 Sof(C205)=Sof(H20D)=Sof(H20E)=Sof(H20F)=Sof(C206)=Sof(H20M)=Sof(H20N)=
 Sof(H20O)=Sof(C204)=Sof(H20P)=Sof(H20Q)=Sof(H20R)=FVAR(5)
 Sof(C35A)=Sof(C33A)=Sof(C34A)=Sof(H34A)=Sof(C32A)=Sof(H32A)=Sof(C29A)=
 Sof(C30A)=Sof(H30A)=Sof(C38A)=Sof(H38D)=Sof(H38E)=Sof(H38F)=Sof(C37A)=
 Sof(H37D)=Sof(H37E)=Sof(H37F)=Sof(C31A)=Sof(C41A)=Sof(H41D)=Sof(H41E)=
 Sof(H41F)=Sof(C42A)=Sof(H42D)=Sof(H42E)=Sof(H42F)=Sof(C40A)=Sof(H40D)=
 Sof(H40E)=Sof(H40F)=Sof(C39A)=Sof(C36A)=Sof(H36D)=Sof(H36E)=Sof(H36F)=1-FVAR(6)
 Sof(C33)=Sof(C32)=Sof(H32)=Sof(C31)=Sof(C30)=Sof(H30)=Sof(C2H)=Sof(C34)=
 Sof(H34)=Sof(C39)=Sof(C40)=Sof(H40A)=Sof(H40B)=Sof(H40C)=Sof(C41)=Sof(H41A)=
 Sof(H41B)=Sof(H41C)=Sof(C42)=Sof(H42A)=Sof(H42B)=Sof(H42C)=Sof(C38)=Sof(H38A)=
 Sof(H38B)=Sof(H38C)=Sof(C36)=Sof(H36A)=Sof(H36B)=Sof(H36C)=Sof(C35)=Sof(C37)=
 Sof(H37A)=Sof(H37B)=Sof(H37C)=FVAR(6)
 Fixed Sof: N15(0.5) C252(0.5) H252(0.5) C251(0.5) H251(0.5) C250(0.5)
 H250(0.5) C249(0.5) H249(0.5) C248(0.5) H248(0.5) N14(0.5) C267(0.5) H267(0.5)
 C266(0.5) H266(0.5) C265(0.5) H265(0.5) C264(0.5) H264(0.5) C263(0.5) H263(0.5)
6.a Ternary CH refined with riding coordinates:
 C1(H1), C2(H2)
6.b Me refined with riding coordinates:
 C166(H16M,H16N,H16O), C228(H22A,H22B,H22C), C1I(H1IA,H1IB,H1IC), C1V(H1VA,
 H1VB,H1VC), C50A(H50D,H50E,H50F), C1Y(H1YA,H1YB,H1YC), C1Z(H1ZA,H1ZB,H1ZC),
 C29(H29A,H29B,H29C), C2C(H2CA,H2CB,H2CC), C2F(H2FA,H2FB,H2FC)
6.c Aromatic/amide H refined with riding coordinates:
 C169(H169), C257(H257), C256(H256), C255(H255), C254(H254), C253(H253),
 C172(H172), C4(H4), C86(H86), C89(H89), C240(H240), C48(H48), C7(H7), C14(H14),
  C198(H198), C158(H158), C72(H72), C101(H101), C154(H154), C156(H156),
 C106(H106), C140(H140), C144(H144), C222(H222), C100(H100), C58(H58),
 C224(H224), C236(H236), C13(H13), C226(H226), C196(H196), C182(H182), C76(H76),
  C112(H112), C114(H114), C116(H116), C23(H23), C238(H238), C142(H142),
 C183(H183), C74(H74), C105(H105), C60(H60), C19(H19), C62(H62), C194(H194),
 C18(H18), C24(H24), C130(H130), C128(H128), C126(H126), C187(H187), C188(H188),
  C95(H95), C177(H177), C178(H178), C46(H46), C96(H96), C44(H44), C252(H252),
 C251(H251), C250(H250), C249(H249), C248(H248), C208(H208), C212(H212),
 C210(H210), C267(H267), C266(H266), C265(H265), C264(H264), C263(H263),
 C260(H260), C261(H261), C262(H262), C258(H258), C259(H259), C1A(H1A), C1C(H1C),
  C1E(H1E), C1K(H1K), C1M(H1M), C1O(H1O), C32(H32), C30(H30), C34(H34),
 C34A(H34A), C32A(H32A), C30A(H30A)
6.d Fitted hexagon refined as free rotating group:
 N5(C257,C256,C255,C254,C253), C112(C113,C114,C115,C116,C111), N15(C252,C251,
 C250,C249,C248), C209(C208,C207,C212,C211,C210), N14(C267,C266,C265,C264,C263),
  C260(C261,C262,N22,C258,C259), C1A(C1B,C1C,C1D,C1E,C1F), C1K(C1L,C1M,C1N,C1O,
 C1P), C33(C32,C31,C30,C2H,C34)
6.e Idealised Me refined as rotating group:
 C244(H24A,H24B,H24C), C150(H15A,H15B,H15C), C234(H23A,H23B,H23C), C162(H16A,
 H16B,H16C), C233(H23D,H23E,H23F), C160(H16D,H16E,H16F), C146(H14A,H14B,H14C),
 C134(H13A,H13B,H13C), C161(H16G,H16H,H16I), C147(H14D,H14E,H14F), C243(H24D,
 H24E,H24F), C152(H15D,H15E,H15F), C151(H15G,H15H,H15I), C242(H24G,H24H,H24I),
 C84(H84A,H84B,H84C), C165(H16J,H16K,H16L), C69(H69A,H69B,H69C), C132(H13D,H13E,
 H13F), C232(H23G,H23H,H23I), C133(H13G,H13H,H13I), C70(H70A,H70B,H70C),
 C56(H56A,H56B,H56C), C148(H14G,H14H,H14I), C64(H64A,H64B,H64C), C68(H68A,H68B,
 H68C), C164(H16P,H16Q,H16R), C55(H55A,H55B,H55C), C78(H78A,H78B,H78C),
 C65(H65A,H65B,H65C), C54(H54A,H54B,H54C), C66(H66A,H66B,H66C), C83(H83A,H83B,
 H83C), C136(H13J,H13K,H13L), C230(H23J,H23K,H23L), C201(H20A,H20B,H20C),
 C205(H20D,H20E,H20F), C200(H20G,H20H,H20I), C138(H13M,H13N,H13O), C80(H80A,
 H80B,H80C), C122(H12A,H12B,H12C), C79(H79A,H79B,H79C), C123(H12D,H12E,H12F),
 C202(H20J,H20K,H20L), C206(H20M,H20N,H20O), C137(H13P,H13Q,H13R), C204(H20P,
 H20Q,H20R), C124(H12G,H12H,H12I), C246(H24J,H24K,H24L), C119(H11A,H11B,H11C),
 C118(H11D,H11E,H11F), C120(H12J,H12K,H12L), C229(H22D,H22E,H22F), C82(H82A,
 H82B,H82C), C218(H21A,H21B,H21C), C52(H52A,H52B,H52C), C219(H21D,H21E,H21F),
 C51(H51A,H51B,H51C), C1G(H1GA,H1GB,H1GC), C215(H21G,H21H,H21I), C1Q(H1QA,H1QB,
 H1QC), C1R(H1RA,H1RB,H1RC), C247(H24M,H24N,H24O), C268(H26A,H26B,H26C),
 C220(H22G,H22H,H22I), C216(H21J,H21K,H21L), C214(H21M,H21N,H21O), C1S(H1SA,
 H1SB,H1SC), C1T(H1TA,H1TB,H1TC), C1W(H1WA,H1WB,H1WC), C1X(H1XA,H1XB,H1XC),
 C50(H50A,H50B,H50C), C52A(H52D,H52E,H52F), C51A(H51D,H51E,H51F), C2A(H2AA,H2AB,
 H2AC), C2B(H2BA,H2BB,H2BC), C2D(H2DA,H2DB,H2DC), C2G(H2GA,H2GB,H2GC), C40(H40A,
 H40B,H40C), C41(H41A,H41B,H41C), C42(H42A,H42B,H42C), C38(H38A,H38B,H38C),
 C36(H36A,H36B,H36C), C37(H37A,H37B,H37C), C38A(H38D,H38E,H38F), C37A(H37D,H37E,
 H37F), C41A(H41D,H41E,H41F), C42A(H42D,H42E,H42F), C40A(H40D,H40E,H40F),
 C36A(H36D,H36E,H36F)
;
_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
Zn3 Zn 0.54546(3) 0.44638(3) 0.33189(3) 0.0548(2) Uani 1 1 d . U . . .
Zn1 Zn -0.02051(4) 0.68835(3) -0.03563(3) 0.0706(3) Uani 1 1 d . U . . .
Zn2 Zn 0.19459(5) 1.04195(4) 0.55890(5) 0.1036(4) Uani 1 1 d D U . . .
N20 N 0.6065(2) 0.39441(17) 0.3482(2) 0.0604(12) Uani 1 1 d . U . . .
N21 N 0.4846(2) 0.39739(16) 0.35666(18) 0.0528(11) Uani 1 1 d . U . . .
N9 N 0.1950(2) 0.83864(17) 0.44923(19) 0.0543(11) Uani 1 1 d . U . . .
N8 N 0.2802(2) 0.89617(17) 0.3998(2) 0.0573(12) Uani 1 1 d . U . . .
N17 N 0.4261(2) 0.60237(17) 0.25584(18) 0.0590(12) Uani 1 1 d . U . . .
N18 N 0.4803(2) 0.48592(17) 0.29822(18) 0.0565(11) Uani 1 1 d . U . . .
N1 N 0.0231(2) 0.74923(18) -0.06103(19) 0.0617(13) Uani 1 1 d . U . . .
N11 N 0.1342(2) 1.00197(18) 0.5918(2) 0.0603(12) Uani 1 1 d . U . . .
N7 N 0.1519(2) 0.74671(18) 0.1116(2) 0.0613(13) Uani 1 1 d . U . . .
N2 N -0.0783(2) 0.6872(2) -0.0959(2) 0.0682(14) Uani 1 1 d . U . . .
N10 N 0.2171(2) 0.97253(18) 0.5106(2) 0.0607(12) Uani 1 1 d . U . . .
N16 N 0.3442(2) 0.54616(17) 0.30820(19) 0.0595(12) Uani 1 1 d . U . . .
N12 N 0.1716(2) 1.11058(19) 0.6039(2) 0.0684(13) Uani 1 1 d . U . . .
N4 N 0.0253(2) 0.7080(2) 0.0361(2) 0.0675(14) Uani 1 1 d . U . . .
N6 N 0.0717(2) 0.68506(19) 0.1606(2) 0.0668(14) Uani 1 1 d . U . . .
N19 N 0.6033(3) 0.47707(18) 0.2852(2) 0.0696(14) Uani 1 1 d . U . . .
N13 N 0.2547(3) 1.0820(2) 0.5241(2) 0.0732(14) Uani 1 1 d . U . . .
C170 C 0.2216(3) 0.8178(2) 0.4053(2) 0.0535(13) Uani 1 1 d . U . . .
C87 C 0.3730(3) 0.6208(2) 0.2674(2) 0.0570(13) Uani 1 1 d . U . . .
C110 C 0.3964(3) 0.5303(2) 0.2991(2) 0.0551(13) Uani 1 1 d . U . . .
N3 N -0.0791(2) 0.6465(2) -0.0001(2) 0.0746(16) Uani 1 1 d . U . . .
C109 C 0.4245(3) 0.4852(2) 0.3137(2) 0.0561(13) Uani 1 1 d . U . . .
C91 C 0.4363(3) 0.5573(2) 0.2722(2) 0.0589(14) Uani 1 1 d . U . . .
C169 C 0.2044(2) 0.76589(19) 0.3819(2) 0.0523(13) Uani 1 1 d . U . . .
H169 H 0.178379 0.746409 0.398126 0.063 Uiso 1 1 calc R . . . .
C168 C 0.2260(2) 0.74539(19) 0.3365(2) 0.0505(12) Uani 1 1 d . U . . .
C108 C 0.3998(3) 0.4487(2) 0.3415(2) 0.0555(13) Uani 1 1 d . U . . .
N5 N 0.03766(17) 0.62300(14) -0.05206(17) 0.0747(14) Uani 1 1 d . U . . .
C257 C 0.02160(16) 0.57389(17) -0.0404(2) 0.092(2) Uani 1 1 d G U . . .
H257 H -0.016538 0.566475 -0.034378 0.110 Uiso 1 1 calc R . . . .
C256 C 0.0625(2) 0.53586(14) -0.0377(2) 0.106(3) Uani 1 1 d G U . . .
H256 H 0.051806 0.502998 -0.029848 0.128 Uiso 1 1 calc R . . . .
C255 C 0.1196(2) 0.54694(17) -0.0466(2) 0.098(2) Uani 1 1 d G U . . .
H255 H 0.146950 0.521493 -0.044816 0.118 Uiso 1 1 calc R . . . .
C254 C 0.13561(16) 0.59605(19) -0.0583(2) 0.087(2) Uani 1 1 d G U . . .
H254 H 0.173750 0.603464 -0.064315 0.104 Uiso 1 1 calc R . . . .
C253 C 0.09466(19) 0.63408(14) -0.06103(19) 0.0809(19) Uani 1 1 d G U . . .
H253 H 0.105407 0.666942 -0.068845 0.097 Uiso 1 1 calc R . . . .
C172 C 0.2863(3) 0.8233(2) 0.3334(2) 0.0533(13) Uani 1 1 d . U . . .
H172 H 0.313728 0.841585 0.317489 0.064 Uiso 1 1 calc R . . . .
C85 C 0.3072(3) 0.6914(2) 0.2686(2) 0.0552(13) Uani 1 1 d . U . . .
C1 C 0.2104(3) 0.6921(2) 0.3048(2) 0.0555(13) Uani 1 1 d . U . . .
H1 H 0.182622 0.671798 0.321741 0.067 Uiso 1 1 calc R . . . .
C153 C 0.3391(3) 0.4577(2) 0.3581(2) 0.0582(13) Uani 1 1 d . U . . .
C167 C 0.2683(2) 0.7740(2) 0.3112(2) 0.0516(12) Uani 1 1 d . U . . .
C171 C 0.2630(3) 0.8463(2) 0.3805(2) 0.0538(13) Uani 1 1 d . U . . .
C90 C 0.2658(3) 0.6639(2) 0.2938(2) 0.0540(13) Uani 1 1 d . U . . .
C2 C 0.2847(2) 0.74565(19) 0.2593(2) 0.0510(12) Uani 1 1 d . U . . .
H2 H 0.312510 0.765689 0.242140 0.061 Uiso 1 1 calc R . . . .
C173 C 0.2112(3) 0.8881(2) 0.4659(2) 0.0550(13) Uani 1 1 d . U . . .
C8 C 0.1882(3) 0.7052(2) 0.2538(2) 0.0579(15) Uani 1 1 d . U . . .
C5 C 0.1628(3) 0.7330(2) 0.1577(2) 0.0573(14) Uani 1 1 d . U . . .
C4 C 0.2168(3) 0.7483(2) 0.1824(2) 0.0584(15) Uani 1 1 d . U . . .
H4 H 0.243094 0.768192 0.166960 0.070 Uiso 1 1 calc R . . . .
C88 C 0.3315(3) 0.5932(2) 0.2929(2) 0.0572(13) Uani 1 1 d . U . . .
C175 C 0.1462(3) 0.9138(2) 0.5426(2) 0.0571(13) Uani 1 1 d . U . . .
C86 C 0.3585(3) 0.6714(2) 0.2547(2) 0.0550(13) Uani 1 1 d . U . . .
H86 H 0.384100 0.690046 0.237180 0.066 Uiso 1 1 calc R . . . .
C192 C 0.2525(3) 0.9157(2) 0.4423(2) 0.0578(14) Uani 1 1 d . U . . .
C235 C 0.1216(3) 0.8580(2) 0.5355(2) 0.0557(14) Uani 1 1 d . U . . .
C92 C 0.4899(3) 0.5275(2) 0.2712(2) 0.0601(13) Uani 1 1 d . U . . .
C102 C 0.5985(3) 0.3542(2) 0.3777(2) 0.0557(13) Uani 1 1 d . U . . .
C103 C 0.5467(3) 0.33697(19) 0.3943(2) 0.0540(13) Uani 1 1 d . U . . .
C107 C 0.4272(3) 0.4059(2) 0.3591(2) 0.0536(13) Uani 1 1 d . U . . .
C15 C 0.0125(3) 0.7704(2) -0.1051(2) 0.0587(15) Uani 1 1 d . U . . .
C104 C 0.4943(3) 0.3558(2) 0.3834(2) 0.0550(13) Uani 1 1 d . U . . .
C89 C 0.2772(3) 0.6146(2) 0.3049(2) 0.0587(14) Uani 1 1 d . U . . .
H89 H 0.249773 0.595644 0.319999 0.070 Uiso 1 1 calc R . . . .
C193 C 0.3328(3) 1.0009(2) 0.4165(3) 0.0689(16) Uani 1 1 d . U . . .
C174 C 0.1894(3) 0.9246(2) 0.5095(2) 0.0608(14) Uani 1 1 d . U . . .
C43 C 0.1574(3) 0.7905(2) 0.0173(2) 0.0584(14) Uani 1 1 d . U . . .
C3 C 0.2289(3) 0.7337(2) 0.2283(2) 0.0555(14) Uani 1 1 d . U . . .
C9 C 0.1022(3) 0.7287(2) 0.0907(2) 0.0616(16) Uani 1 1 d . U . . .
C157 C 0.2371(3) 0.4454(2) 0.3444(3) 0.0643(15) Uani 1 1 d . U . . .
C240 C 0.1481(3) 0.8192(2) 0.5574(2) 0.0563(14) Uani 1 1 d . U . . .
H240 H 0.179621 0.828074 0.579026 0.068 Uiso 1 1 calc R . . . .
C181 C 0.1292(3) 1.1162(2) 0.6408(3) 0.0639(15) Uani 1 1 d . U . . .
C239 C 0.1285(3) 0.7670(2) 0.5479(2) 0.0571(14) Uani 1 1 d . U . . .
C48 C 0.1643(3) 0.8405(2) 0.0436(2) 0.0593(14) Uani 1 1 d . U . . .
H48 H 0.132094 0.859253 0.054638 0.071 Uiso 1 1 calc R . . . .
C6 C 0.1230(3) 0.7033(2) 0.1829(2) 0.0590(15) Uani 1 1 d . U . . .
C28 C 0.0629(3) 0.6983(2) 0.1145(2) 0.0616(15) Uani 1 1 d . U . . .
C71 C -0.1982(3) 0.5861(2) -0.0904(2) 0.0623(15) Uani 1 1 d . U . . .
C99 C 0.6633(3) 0.3959(2) 0.3365(3) 0.0676(16) Uani 1 1 d . U . . .
C7 C 0.1371(3) 0.6894(2) 0.2316(2) 0.0590(15) Uani 1 1 d . U . . .
H7 H 0.111529 0.669706 0.247945 0.071 Uiso 1 1 calc R . . . .
C14 C 0.0563(3) 0.8075(2) -0.1127(2) 0.0642(17) Uani 1 1 d . U . . .
H14 H 0.058190 0.827093 -0.139520 0.077 Uiso 1 1 calc R . . . .
C198 C 0.3838(3) 0.9778(2) 0.4212(3) 0.0694(16) Uani 1 1 d . U . . .
H198 H 0.394112 0.967655 0.452360 0.083 Uiso 1 1 calc R . . . .
C139 C 0.5484(3) 0.2921(2) 0.4256(2) 0.0579(14) Uani 1 1 d . U . . .
C158 C 0.2928(3) 0.4339(2) 0.3294(2) 0.0603(14) Uani 1 1 d . U . . .
H158 H 0.299223 0.410023 0.299938 0.072 Uiso 1 1 calc R . . . .
C72 C -0.2487(3) 0.6057(3) -0.1043(2) 0.0674(17) Uani 1 1 d . U . . .
H72 H -0.252160 0.641987 -0.101897 0.081 Uiso 1 1 calc R . . . .
C225 C -0.0490(3) 1.1027(2) 0.7126(3) 0.0656(15) Uani 1 1 d . U . . .
C17 C -0.0747(3) 0.7165(3) -0.1356(3) 0.0666(17) Uani 1 1 d . U . . .
C191 C 0.2557(3) 0.9696(2) 0.4717(3) 0.0628(15) Uani 1 1 d . U . . .
C12 C 0.0735(3) 0.7724(2) -0.0408(2) 0.0582(15) Uani 1 1 d . U . . .
C11 C 0.0992(3) 0.7642(2) 0.0060(2) 0.0607(15) Uani 1 1 d . U . . .
C101 C 0.6542(3) 0.3308(2) 0.3844(3) 0.0640(15) Uani 1 1 d . U . . .
H101 H 0.661265 0.303562 0.403094 0.077 Uiso 1 1 calc R . . . .
C154 C 0.3292(3) 0.4927(2) 0.4028(3) 0.0631(15) Uani 1 1 d . U . . .
H154 H 0.359965 0.507452 0.423011 0.076 Uiso 1 1 calc R . . . .
C156 C 0.2286(3) 0.4815(2) 0.3880(3) 0.0647(15) Uani 1 1 d . U . . .
H156 H 0.191506 0.489935 0.397990 0.078 Uiso 1 1 calc R . . . .
C231 C -0.1116(3) 1.1035(3) 0.6958(3) 0.0760(18) Uani 1 1 d . U . . .
C93 C 0.5413(3) 0.5393(2) 0.2483(3) 0.0679(15) Uani 1 1 d . U . . .
C176 C 0.1227(3) 0.9493(2) 0.5816(3) 0.0628(15) Uani 1 1 d . U . . .
C106 C 0.3990(3) 0.3688(2) 0.3856(3) 0.0655(17) Uani 1 1 d . U . . .
H106 H 0.359972 0.366572 0.391271 0.079 Uiso 1 1 calc R . . . .
C140 C 0.5739(3) 0.3011(2) 0.4747(2) 0.0603(15) Uani 1 1 d . U . . .
H140 H 0.591157 0.333542 0.486826 0.072 Uiso 1 1 calc R . . . .
C16 C -0.0334(3) 0.7561(2) -0.1392(3) 0.0650(16) Uani 1 1 d . U . . .
C180 C 0.0972(3) 1.0750(2) 0.6552(3) 0.0698(16) Uani 1 1 d . U . . .
C144 C 0.5219(3) 0.2453(2) 0.4073(3) 0.0620(16) Uani 1 1 d . U . . .
H144 H 0.505012 0.240171 0.374734 0.074 Uiso 1 1 calc R . . . .
C10 C 0.0767(3) 0.7356(2) 0.0415(2) 0.0583(15) Uani 1 1 d . U . . .
C57 C -0.0398(3) 0.7866(2) -0.1831(2) 0.0631(15) Uani 1 1 d . U . . .
C222 C 0.0652(3) 1.1039(2) 0.7452(3) 0.0689(15) Uani 1 1 d . U . . .
H222 H 0.103260 1.104080 0.755808 0.083 Uiso 1 1 calc R . . . .
C155 C 0.2744(3) 0.5055(2) 0.4172(3) 0.0681(16) Uani 1 1 d . U . . .
C26 C -0.0294(3) 0.6512(3) 0.0826(3) 0.0751(19) Uani 1 1 d . U . . .
C100 C 0.6933(3) 0.3554(2) 0.3589(3) 0.0708(17) Uani 1 1 d . U . . .
H100 H 0.731991 0.347985 0.356100 0.085 Uiso 1 1 calc R . . . .
C58 C -0.0325(3) 0.7633(2) -0.2323(2) 0.0633(15) Uani 1 1 d . U . . .
H58 H -0.023501 0.727793 -0.238869 0.076 Uiso 1 1 calc R . . . .
C27 C 0.0156(3) 0.6845(2) 0.0786(2) 0.0648(16) Uani 1 1 d . U . . .
C94 C 0.5930(3) 0.5150(2) 0.2538(3) 0.0726(17) Uani 1 1 d . U . . .
C224 C -0.0335(3) 1.1179(2) 0.7648(3) 0.0654(15) Uani 1 1 d . U . . .
H224 H -0.062052 1.127444 0.788338 0.078 Uiso 1 1 calc R . . . .
C236 C 0.0729(3) 0.8455(3) 0.5053(3) 0.0721(19) Uani 1 1 d . U . . .
H236 H 0.053634 0.872213 0.492527 0.087 Uiso 1 1 calc R . . . .
C190 C 0.2914(3) 1.0101(2) 0.4612(3) 0.0678(16) Uani 1 1 d . U . . .
C13 C 0.0949(3) 0.8091(2) -0.0733(2) 0.0633(16) Uani 1 1 d . U . . .
H13 H 0.128312 0.829538 -0.068256 0.076 Uiso 1 1 calc R . . . .
C226 C -0.0056(3) 1.0880(2) 0.6785(3) 0.0658(15) Uani 1 1 d . U . . .
H226 H -0.014845 1.077222 0.644089 0.079 Uiso 1 1 calc R . . . .
C223 C 0.0224(3) 1.1190(2) 0.7821(2) 0.0671(15) Uani 1 1 d D U . . .
C59 C -0.0382(3) 0.7921(3) -0.2735(3) 0.0699(16) Uani 1 1 d . U . . .
C196 C 0.4040(4) 0.9867(3) 0.3338(3) 0.0796(18) Uani 1 1 d . U . . .
H196 H 0.428382 0.982336 0.306045 0.095 Uiso 1 1 calc R . . . .
C182 C 0.1251(3) 1.1706(2) 0.6611(3) 0.0664(15) Uani 1 1 d . U . . .
H182 H 0.100533 1.184910 0.686711 0.080 Uiso 1 1 calc R . . . .
C76 C -0.1926(3) 0.5313(3) -0.0937(3) 0.0708(17) Uani 1 1 d . U . . .
H76 H -0.157957 0.517530 -0.084907 0.085 Uiso 1 1 calc R . . . .
C143 C 0.5199(3) 0.2039(2) 0.4382(3) 0.0675(16) Uani 1 1 d . U . . .
C184 C 0.1916(3) 1.1598(2) 0.6007(3) 0.0688(16) Uani 1 1 d . U . . .
C112 C 0.5143(4) 0.5679(3) 0.1680(3) 0.058(3) Uani 0.602(5) 1 d . U P A 1
H112 H 0.489817 0.538651 0.163005 0.070 Uiso 0.602(5) 1 calc R . P A 1
C113 C 0.5189(3) 0.6001(3) 0.1302(2) 0.066(3) Uani 0.602(5) 1 d DG U P A 1
C114 C 0.5556(3) 0.6438(3) 0.1377(2) 0.075(3) Uani 0.602(5) 1 d G U P A 1
H114 H 0.558675 0.665303 0.112431 0.089 Uiso 0.602(5) 1 calc R . P A 1
C115 C 0.5877(3) 0.6554(3) 0.1828(3) 0.081(3) Uani 0.602(5) 1 d DG U P A 1
C116 C 0.5831(3) 0.6233(3) 0.2205(2) 0.069(2) Uani 0.602(5) 1 d G U P A 1
H116 H 0.604525 0.631052 0.250727 0.082 Uiso 0.602(5) 1 calc R . P A 1
C111 C 0.5464(4) 0.5795(3) 0.2131(3) 0.059(2) Uani 0.602(5) 1 d G U P A 1
C179 C 0.1006(3) 1.0217(2) 0.6321(3) 0.0674(16) Uani 1 1 d . U . . .
C23 C -0.1512(3) 0.5890(3) 0.0123(3) 0.0716(19) Uani 1 1 d . U . . .
H23 H -0.183742 0.567406 0.006526 0.086 Uiso 1 1 calc R . . . .
C47 C 0.2183(3) 0.8642(2) 0.0543(3) 0.0762(18) Uani 1 1 d D U . . .
C238 C 0.0808(3) 0.7559(2) 0.5158(3) 0.0675(17) Uani 1 1 d . U . . .
H238 H 0.067418 0.721224 0.508719 0.081 Uiso 1 1 calc R . . . .
C141 C 0.5735(3) 0.2604(3) 0.5057(3) 0.0726(18) Uani 1 1 d . U . . .
C197 C 0.4216(3) 0.9688(2) 0.3795(3) 0.0721(15) Uani 1 1 d . U . . .
C241 C 0.1599(3) 0.7252(2) 0.5706(3) 0.0708(17) Uani 1 1 d . U . . .
C142 C 0.5456(3) 0.2129(3) 0.4861(3) 0.0695(17) Uani 1 1 d . U . . .
H142 H 0.544333 0.186204 0.506283 0.083 Uiso 1 1 calc R . . . .
C221 C 0.0513(3) 1.0890(2) 0.6942(3) 0.0649(15) Uani 1 1 d . U . . .
C20 C -0.1254(3) 0.6542(2) -0.1055(3) 0.0673(17) Uani 1 1 d . U . . .
C21 C -0.1469(3) 0.6208(2) -0.0731(3) 0.0665(17) Uani 1 1 d . U . . .
C183 C 0.1624(3) 1.1972(2) 0.6370(3) 0.0674(16) Uani 1 1 d . U . . .
H183 H 0.168551 1.233485 0.642514 0.081 Uiso 1 1 calc R . . . .
C74 C -0.2878(3) 0.5192(3) -0.1244(3) 0.0772(18) Uani 1 1 d . U . . .
H74 H -0.318098 0.496626 -0.136479 0.093 Uiso 1 1 calc R . . . .
C73 C -0.2955(3) 0.5733(3) -0.1221(3) 0.0750(17) Uani 1 1 d . U . . .
C105 C 0.4389(3) 0.3375(2) 0.4010(3) 0.0649(16) Uani 1 1 d . U . . .
H105 H 0.432812 0.309604 0.419148 0.078 Uiso 1 1 calc R . . . .
C22 C -0.1259(3) 0.6180(2) -0.0232(3) 0.0676(17) Uani 1 1 d . U . . .
C185 C 0.2354(3) 1.1723(3) 0.5679(3) 0.0750(17) Uani 1 1 d . U . . .
C60 C -0.0521(3) 0.8441(3) -0.2621(3) 0.0785(18) Uani 1 1 d . U . . .
H60 H -0.056227 0.863453 -0.288937 0.094 Uiso 1 1 calc R . . . .
C19 C -0.1506(3) 0.6621(3) -0.1552(3) 0.0738(19) Uani 1 1 d . U . . .
H19 H -0.181411 0.643520 -0.172143 0.089 Uiso 1 1 calc R . . . .
C98 C 0.6877(3) 0.4275(3) 0.3048(3) 0.0807(19) Uani 1 1 d . U . . .
C62 C -0.0524(3) 0.8393(3) -0.1736(3) 0.0742(18) Uani 1 1 d . U . . .
H62 H -0.055684 0.855410 -0.139785 0.089 Uiso 1 1 calc R . . . .
C159 C 0.1886(3) 0.4203(3) 0.3091(3) 0.0792(19) Uani 1 1 d . U . . .
C194 C 0.3169(4) 1.0167(3) 0.3700(3) 0.0775(17) Uani 1 1 d . U . . .
H194 H 0.281475 1.031760 0.366997 0.093 Uiso 1 1 calc R . . . .
C237 C 0.0521(3) 0.7939(3) 0.4938(3) 0.083(2) Uani 1 1 d . U . . .
C18 C -0.1208(3) 0.7009(3) -0.1712(3) 0.0722(18) Uani 1 1 d . U . . .
H18 H -0.128672 0.715530 -0.200581 0.087 Uiso 1 1 calc R . . . .
C145 C 0.6045(4) 0.2703(3) 0.5580(3) 0.084(2) Uani 1 1 d . U . . .
C61 C -0.0603(3) 0.8692(3) -0.2124(3) 0.0781(19) Uani 1 1 d . U . . .
C195 C 0.3525(3) 1.0104(3) 0.3286(3) 0.0773(17) Uani 1 1 d . U . . .
C125 C 0.7512(3) 0.4189(3) 0.2944(4) 0.084(2) Uani 1 1 d . U . . .
C163 C 0.2618(4) 0.5488(3) 0.4640(3) 0.085(2) Uani 1 1 d . U . . .
C24 C -0.1198(3) 0.5982(3) 0.0558(3) 0.079(2) Uani 1 1 d . U . . .
H24 H -0.126275 0.583839 0.085571 0.095 Uiso 1 1 calc R . . . .
C25 C -0.0743(3) 0.6343(3) 0.0479(3) 0.077(2) Uani 1 1 d . U . . .
C67 C -0.0308(4) 0.7663(3) -0.3294(3) 0.091(2) Uani 1 1 d . U . . .
C189 C 0.2907(3) 1.0626(3) 0.4859(3) 0.0729(18) Uani 1 1 d . U . . .
C186 C 0.2651(3) 1.1361(3) 0.5341(3) 0.080(2) Uani 1 1 d . U . . .
C130 C 0.7667(4) 0.3770(3) 0.2557(3) 0.086(2) Uani 1 1 d . U . . .
H130 H 0.738577 0.358016 0.235132 0.103 Uiso 1 1 calc R . . . .
C129 C 0.8236(4) 0.3644(3) 0.2488(3) 0.0845(19) Uani 1 1 d . U . . .
C75 C -0.2388(3) 0.4975(3) -0.1099(3) 0.0775(18) Uani 1 1 d . U . . .
C127 C 0.8519(3) 0.4344(3) 0.3175(3) 0.0832(18) Uani 1 1 d . U . . .
C128 C 0.8639(4) 0.3930(3) 0.2799(3) 0.0827(19) Uani 1 1 d . U . . .
H128 H 0.901974 0.383888 0.275223 0.099 Uiso 1 1 calc R . . . .
C126 C 0.7924(3) 0.4466(3) 0.3220(4) 0.088(2) Uani 1 1 d . U . . .
H126 H 0.782145 0.475414 0.345571 0.106 Uiso 1 1 calc R . . . .
C97 C 0.6597(3) 0.4646(2) 0.2800(3) 0.0760(19) Uani 1 1 d . U . . .
C149 C 0.4888(3) 0.1525(3) 0.4158(3) 0.0785(19) Uani 1 1 d . U . . .
C131 C 0.8971(3) 0.4660(3) 0.3510(4) 0.084(2) Uani 1 1 d . U . . .
C244 C 0.2194(3) 0.7195(3) 0.5441(3) 0.083(2) Uani 1 1 d . U . . .
H24A H 0.214045 0.715945 0.507587 0.125 Uiso 1 1 calc GR . . . .
H24B H 0.237833 0.688835 0.552672 0.125 Uiso 1 1 calc GR . . . .
H24C H 0.242757 0.750160 0.555733 0.125 Uiso 1 1 calc GR . . . .
C150 C 0.4274(3) 0.1644(3) 0.3986(3) 0.082(2) Uani 1 1 d . U . . .
H15A H 0.408381 0.185030 0.426502 0.123 Uiso 1 1 calc GR . . . .
H15B H 0.406515 0.131870 0.388482 0.123 Uiso 1 1 calc GR . . . .
H15C H 0.429207 0.183569 0.370105 0.123 Uiso 1 1 calc GR . . . .
C187 C 0.3116(4) 1.1484(3) 0.5017(3) 0.090(2) Uani 1 1 d . U . . .
H187 H 0.327856 1.181540 0.500871 0.108 Uiso 1 1 calc R . . . .
C81 C -0.2330(4) 0.4378(3) -0.1141(4) 0.092(2) Uani 1 1 d . U . . .
C227 C 0.0376(3) 1.1375(3) 0.8384(3) 0.0817(19) Uani 1 1 d D U . . .
C234 C -0.1205(3) 1.0889(3) 0.6382(3) 0.088(2) Uani 1 1 d . U . . .
H23A H -0.100410 1.113953 0.621008 0.133 Uiso 1 1 calc GR . . . .
H23B H -0.160509 1.089260 0.629907 0.133 Uiso 1 1 calc GR . . . .
H23C H -0.106059 1.054375 0.627251 0.133 Uiso 1 1 calc GR . . . .
C188 C 0.3267(4) 1.1039(3) 0.4737(3) 0.088(2) Uani 1 1 d . U . . .
H188 H 0.355964 1.100238 0.449953 0.106 Uiso 1 1 calc R . . . .
C95 C 0.6466(4) 0.5247(3) 0.2292(3) 0.087(2) Uani 1 1 d . U . . .
H95 H 0.652263 0.548798 0.206617 0.105 Uiso 1 1 calc R . . . .
C162 C 0.1961(4) 0.3617(3) 0.2956(4) 0.098(3) Uani 1 1 d . U . . .
H16A H 0.228058 0.355023 0.273225 0.148 Uiso 1 1 calc GR . . . .
H16B H 0.162153 0.345877 0.278626 0.148 Uiso 1 1 calc GR . . . .
H16C H 0.203024 0.346832 0.326319 0.148 Uiso 1 1 calc GR . . . .
C177 C 0.0811(4) 0.9350(3) 0.6181(3) 0.091(3) Uani 1 1 d . U . . .
H177 H 0.066671 0.901444 0.620246 0.109 Uiso 1 1 calc R . . . .
C203 C 0.4774(4) 0.9401(3) 0.3841(3) 0.0825(18) Uani 1 1 d . U . . .
C77 C -0.3520(3) 0.5957(3) -0.1377(3) 0.0855(19) Uani 1 1 d . U . . .
C53 C 0.2234(4) 0.9193(3) 0.0853(3) 0.101(2) Uani 1 1 d D U . . .
C135 C 0.8388(4) 0.3173(4) 0.2076(4) 0.100(2) Uani 1 1 d . U . . .
C178 C 0.0680(4) 0.9794(3) 0.6475(3) 0.094(3) Uani 1 1 d . U . . .
H178 H 0.041795 0.982527 0.673907 0.113 Uiso 1 1 calc R . . . .
C233 C -0.1303(4) 1.1631(3) 0.7104(4) 0.109(3) Uani 1 1 d . U . . .
H23D H -0.128512 1.172907 0.747009 0.163 Uiso 1 1 calc GR . . . .
H23E H -0.168727 1.166729 0.698402 0.163 Uiso 1 1 calc GR . . . .
H23F H -0.105039 1.185597 0.694779 0.163 Uiso 1 1 calc GR . . . .
C46 C 0.2650(4) 0.8343(3) 0.0383(4) 0.100(3) Uani 1 1 d . U . . .
H46 H 0.301067 0.849496 0.045842 0.120 Uiso 1 1 calc R . . . .
C160 C 0.1287(3) 0.4313(4) 0.3360(4) 0.099(2) Uani 1 1 d . U . . .
H16D H 0.128956 0.418329 0.368245 0.148 Uiso 1 1 calc GR . . . .
H16E H 0.098757 0.413720 0.314328 0.148 Uiso 1 1 calc GR . . . .
H16F H 0.122237 0.468498 0.341632 0.148 Uiso 1 1 calc GR . . . .
C146 C 0.5848(4) 0.3219(4) 0.5915(3) 0.099(2) Uani 1 1 d . U . . .
H14A H 0.591454 0.351176 0.573568 0.148 Uiso 1 1 calc GR . . . .
H14B H 0.606020 0.327247 0.623318 0.148 Uiso 1 1 calc GR . . . .
H14C H 0.544763 0.318914 0.598318 0.148 Uiso 1 1 calc GR . . . .
C134 C 0.9550(4) 0.4419(3) 0.3433(4) 0.096(2) Uani 1 1 d . U . . .
H13A H 0.953322 0.406378 0.350358 0.145 Uiso 1 1 calc GR . . . .
H13B H 0.982303 0.462067 0.366055 0.145 Uiso 1 1 calc GR . . . .
H13C H 0.966310 0.442007 0.308461 0.145 Uiso 1 1 calc GR . . . .
C161 C 0.1868(3) 0.4458(3) 0.2606(3) 0.089(2) Uani 1 1 d . U . . .
H16G H 0.166485 0.478153 0.267074 0.133 Uiso 1 1 calc GR . . . .
H16H H 0.167683 0.422347 0.233593 0.133 Uiso 1 1 calc GR . . . .
H16I H 0.225077 0.452828 0.250527 0.133 Uiso 1 1 calc GR . . . .
C96 C 0.6849(4) 0.4944(3) 0.2438(4) 0.093(3) Uani 1 1 d . U . . .
H96 H 0.722453 0.492219 0.232729 0.112 Uiso 1 1 calc R . . . .
C147 C 0.6674(4) 0.2755(4) 0.5495(4) 0.099(2) Uani 1 1 d . U . . .
H14D H 0.679762 0.245666 0.526143 0.149 Uiso 1 1 calc GR . . . .
H14E H 0.687662 0.276976 0.581628 0.149 Uiso 1 1 calc GR . . . .
H14F H 0.675208 0.307153 0.535420 0.149 Uiso 1 1 calc GR . . . .
C199 C 0.3365(4) 1.0286(4) 0.2769(4) 0.097(2) Uani 1 1 d . U . . .
C44 C 0.2050(4) 0.7625(3) 0.0014(4) 0.105(3) Uani 1 1 d . U . . .
H44 H 0.200095 0.728760 -0.016918 0.126 Uiso 1 1 calc R . . . .
C243 C 0.1305(4) 0.6711(3) 0.5609(4) 0.113(3) Uani 1 1 d . U . . .
H24D H 0.095515 0.672007 0.579515 0.169 Uiso 1 1 calc GR . . . .
H24E H 0.155224 0.645486 0.572087 0.169 Uiso 1 1 calc GR . . . .
H24F H 0.122317 0.661585 0.524887 0.169 Uiso 1 1 calc GR . . . .
C63 C -0.0749(5) 0.9278(3) -0.2029(4) 0.109(3) Uani 1 1 d . U . . .
C152 C 0.5213(4) 0.1258(3) 0.3679(4) 0.103(3) Uani 1 1 d . U . . .
H15D H 0.530986 0.151638 0.346572 0.155 Uiso 1 1 calc GR . . . .
H15E H 0.497288 0.098782 0.348882 0.155 Uiso 1 1 calc GR . . . .
H15F H 0.555551 0.110411 0.378805 0.155 Uiso 1 1 calc GR . . . .
C151 C 0.4862(4) 0.1142(3) 0.4561(4) 0.108(3) Uani 1 1 d . U . . .
H15G H 0.523468 0.100410 0.460531 0.162 Uiso 1 1 calc GR . . . .
H15H H 0.459767 0.085816 0.444487 0.162 Uiso 1 1 calc GR . . . .
H15I H 0.473779 0.132886 0.488239 0.162 Uiso 1 1 calc GR . . . .
C45 C 0.2623(4) 0.7834(4) 0.0121(4) 0.127(3) Uani 1 1 d D U . . .
C242 C 0.1716(5) 0.7415(4) 0.6280(3) 0.110(3) Uani 1 1 d . U . . .
H24G H 0.192193 0.774600 0.633556 0.166 Uiso 1 1 calc GR . . . .
H24H H 0.193949 0.715182 0.640713 0.166 Uiso 1 1 calc GR . . . .
H24I H 0.136006 0.745044 0.645716 0.166 Uiso 1 1 calc GR . . . .
C84 C -0.1791(4) 0.4202(3) -0.0910(4) 0.107(3) Uani 1 1 d . U . . .
H84A H -0.146997 0.428506 -0.110748 0.160 Uiso 1 1 calc GR . . . .
H84B H -0.181326 0.382861 -0.090908 0.160 Uiso 1 1 calc GR . . . .
H84C H -0.174530 0.437948 -0.056390 0.160 Uiso 1 1 calc GR . . . .
C165 C 0.3167(4) 0.5790(3) 0.4829(3) 0.098(2) Uani 1 1 d . U . . .
H16J H 0.342598 0.555724 0.496245 0.148 Uiso 1 1 calc GR . . . .
H16K H 0.307761 0.607401 0.509519 0.148 Uiso 1 1 calc GR . . . .
H16L H 0.334076 0.592999 0.455005 0.148 Uiso 1 1 calc GR . . . .
C69 C -0.0074(5) 0.7112(4) -0.3355(4) 0.116(3) Uani 1 1 d . U . . .
H69A H 0.029137 0.711985 -0.318424 0.174 Uiso 1 1 calc GR . . . .
H69B H -0.003209 0.698107 -0.371274 0.174 Uiso 1 1 calc GR . . . .
H69C H -0.033303 0.688517 -0.320683 0.174 Uiso 1 1 calc GR . . . .
C132 C 0.8821(4) 0.4724(3) 0.4070(4) 0.110(3) Uani 1 1 d . U . . .
H13D H 0.847115 0.491177 0.412195 0.166 Uiso 1 1 calc GR . . . .
H13E H 0.912227 0.491688 0.427025 0.166 Uiso 1 1 calc GR . . . .
H13F H 0.877481 0.438287 0.417266 0.166 Uiso 1 1 calc GR . . . .
C232 C -0.1460(4) 1.0659(4) 0.7216(4) 0.119(3) Uani 1 1 d . U . . .
H23G H -0.132157 1.030940 0.712027 0.178 Uiso 1 1 calc GR . . . .
H23H H -0.185390 1.066996 0.711345 0.178 Uiso 1 1 calc GR . . . .
H23I H -0.142478 1.075725 0.758113 0.178 Uiso 1 1 calc GR . . . .
C133 C 0.8994(4) 0.5211(3) 0.3358(5) 0.116(3) Uani 1 1 d . U . . .
H13G H 0.910658 0.518707 0.300655 0.174 Uiso 1 1 calc GR . . . .
H13H H 0.926726 0.542706 0.357336 0.174 Uiso 1 1 calc GR . . . .
H13I H 0.862400 0.536514 0.339757 0.174 Uiso 1 1 calc GR . . . .
C245 C -0.0006(4) 0.7821(4) 0.4609(4) 0.108(2) Uani 1 1 d D U . . .
N15 N 0.2636(4) 1.0203(3) 0.6218(4) 0.076(2) Uani 0.5 1 d . U P . .
C252 C 0.2486(3) 1.0218(4) 0.6727(4) 0.086(4) Uani 0.5 1 d G U P . .
H252 H 0.212924 1.033746 0.683629 0.103 Uiso 0.5 1 calc R . P . .
C251 C 0.2870(5) 1.0053(4) 0.7074(3) 0.097(4) Uani 0.5 1 d G U P . .
H251 H 0.276948 1.006274 0.741536 0.117 Uiso 0.5 1 calc R . P . .
C250 C 0.3404(4) 0.9874(4) 0.6912(5) 0.107(5) Uani 0.5 1 d G U P . .
H250 H 0.366031 0.976401 0.714381 0.128 Uiso 0.5 1 calc R . P . .
C249 C 0.3554(3) 0.9860(4) 0.6402(5) 0.111(5) Uani 0.5 1 d G U P . .
H249 H 0.391090 0.973999 0.629318 0.133 Uiso 0.5 1 calc R . P . .
C248 C 0.3170(4) 1.0024(4) 0.6055(4) 0.093(4) Uani 0.5 1 d G U P . .
H248 H 0.327067 1.001473 0.571410 0.112 Uiso 0.5 1 calc R . P . .
C121 C 0.4845(5) 0.5875(5) 0.0771(5) 0.082(3) Uani 0.602(5) 1 d D U P A 1
C166 C 0.2263(6) 0.5907(4) 0.4415(5) 0.156(5) Uani 1 1 d . U . . .
H16M H 0.247585 0.603801 0.415083 0.234 Uiso 1 1 calc R . . . .
H16N H 0.190986 0.574883 0.427253 0.234 Uiso 1 1 calc R . . . .
H16O H 0.218340 0.619203 0.468189 0.234 Uiso 1 1 calc R . . . .
C70 C 0.0067(5) 0.7985(4) -0.3576(4) 0.136(4) Uani 1 1 d . U . . .
H70A H -0.004973 0.834522 -0.351407 0.204 Uiso 1 1 calc GR . . . .
H70B H 0.003993 0.785605 -0.393604 0.204 Uiso 1 1 calc GR . . . .
H70C H 0.045538 0.796416 -0.345932 0.204 Uiso 1 1 calc GR . . . .
C56 C 0.2856(4) 0.9393(4) 0.0905(4) 0.130(4) Uani 1 1 d D U . . .
H56A H 0.304918 0.923306 0.116323 0.195 Uiso 1 1 calc GR . . . .
H56B H 0.286429 0.976843 0.100099 0.195 Uiso 1 1 calc GR . . . .
H56C H 0.304289 0.930229 0.058311 0.195 Uiso 1 1 calc GR . . . .
C148 C 0.5957(4) 0.2236(4) 0.5884(4) 0.117(3) Uani 1 1 d . U . . .
H14G H 0.558184 0.225054 0.602806 0.176 Uiso 1 1 calc GR . . . .
H14H H 0.623868 0.225858 0.615409 0.176 Uiso 1 1 calc GR . . . .
H14I H 0.599471 0.190961 0.565699 0.176 Uiso 1 1 calc GR . . . .
C209 C 0.2406(4) 1.3088(3) 0.5403(4) 0.090(4) Uani 0.499(6) 1 d D U P B 1
C208 C 0.2214(3) 1.2587(4) 0.5468(4) 0.072(3) Uani 0.499(6) 1 d G U P B 1
H208 H 0.184892 1.247029 0.535601 0.086 Uiso 0.499(6) 1 calc R . P B 1
C207 C 0.2568(4) 1.2261(3) 0.5701(4) 0.058(3) Uani 0.499(6) 1 d G U P B 1
C212 C 0.3114(3) 1.2436(3) 0.5869(4) 0.072(3) Uani 0.499(6) 1 d G U P B 1
H212 H 0.335062 1.221789 0.602426 0.086 Uiso 0.499(6) 1 calc R . P B 1
C211 C 0.3305(3) 1.2936(3) 0.5803(4) 0.078(3) Uani 0.499(6) 1 d DG U P B 1
C210 C 0.2951(4) 1.3262(3) 0.5571(4) 0.068(3) Uani 0.499(6) 1 d G U P B 1
H210 H 0.307947 1.359700 0.552692 0.081 Uiso 0.499(6) 1 calc R . P B 1
C64 C -0.1362(5) 0.9327(4) -0.2168(6) 0.144(4) Uani 1 1 d . U . . .
H64A H -0.141157 0.924335 -0.253326 0.216 Uiso 1 1 calc GR . . . .
H64B H -0.147939 0.968168 -0.205711 0.216 Uiso 1 1 calc GR . . . .
H64C H -0.158908 0.908878 -0.200410 0.216 Uiso 1 1 calc GR . . . .
C68 C -0.0906(5) 0.7629(6) -0.3560(4) 0.150(4) Uani 1 1 d . U . . .
H68A H -0.119312 0.757153 -0.331728 0.225 Uiso 1 1 calc GR . . . .
H68B H -0.091673 0.734249 -0.383955 0.225 Uiso 1 1 calc GR . . . .
H68C H -0.097720 0.795257 -0.368834 0.225 Uiso 1 1 calc GR . . . .
C164 C 0.2323(7) 0.5295(5) 0.5017(5) 0.195(7) Uani 1 1 d . U . . .
H16P H 0.202513 0.505791 0.486451 0.292 Uiso 1 1 calc GR . . . .
H16Q H 0.215668 0.558184 0.523859 0.292 Uiso 1 1 calc GR . . . .
H16R H 0.257808 0.511156 0.521179 0.292 Uiso 1 1 calc GR . . . .
C55 C 0.2011(5) 0.9157(4) 0.1401(4) 0.154(4) Uani 1 1 d D U . . .
H55A H 0.160485 0.909878 0.138556 0.232 Uiso 1 1 calc GR . . . .
H55B H 0.210108 0.948067 0.162286 0.232 Uiso 1 1 calc GR . . . .
H55C H 0.219133 0.887085 0.153097 0.232 Uiso 1 1 calc GR . . . .
N14 N 0.1286(4) 1.0537(3) 0.4852(3) 0.076(2) Uani 0.5 1 d D U P . .
C267 C 0.1495(3) 1.0808(3) 0.4474(4) 0.095(4) Uani 0.5 1 d G U P . .
H267 H 0.184898 1.098019 0.451887 0.114 Uiso 0.5 1 calc R . P . .
C266 C 0.1175(5) 1.0821(4) 0.4029(4) 0.111(6) Uani 0.5 1 d G U P . .
H266 H 0.131459 1.100264 0.377603 0.133 Uiso 0.5 1 calc R . P . .
C265 C 0.0646(5) 1.0563(4) 0.3962(3) 0.103(5) Uani 0.5 1 d G U P . .
H265 H 0.043157 1.057240 0.366458 0.124 Uiso 0.5 1 calc R . P . .
C264 C 0.0437(3) 1.0292(4) 0.4341(4) 0.089(4) Uani 0.5 1 d G U P . .
H264 H 0.008292 1.011971 0.429596 0.107 Uiso 0.5 1 calc R . P . .
C263 C 0.0757(4) 1.0279(3) 0.4786(3) 0.073(3) Uani 0.5 1 d G U P . .
H263 H 0.061729 1.009728 0.503882 0.087 Uiso 0.5 1 calc R . P . .
C78 C -0.3840(5) 0.5586(5) -0.1787(4) 0.140(4) Uani 1 1 d . U . . .
H78A H -0.362349 0.554203 -0.209695 0.210 Uiso 1 1 calc GR . . . .
H78B H -0.420506 0.572909 -0.185128 0.210 Uiso 1 1 calc GR . . . .
H78C H -0.389409 0.525008 -0.167501 0.210 Uiso 1 1 calc GR . . . .
C65 C -0.0378(5) 0.9606(4) -0.2336(5) 0.130(4) Uani 1 1 d . U . . .
H65A H 0.001345 0.959450 -0.222543 0.196 Uiso 1 1 calc GR . . . .
H65B H -0.050187 0.996408 -0.228133 0.196 Uiso 1 1 calc GR . . . .
H65C H -0.041189 0.946666 -0.269349 0.196 Uiso 1 1 calc GR . . . .
C54 C 0.1875(5) 0.9566(3) 0.0592(5) 0.176(6) Uani 1 1 d D U . . .
H54A H 0.190048 0.947352 0.022649 0.264 Uiso 1 1 calc GR . . . .
H54B H 0.201503 0.992058 0.069249 0.264 Uiso 1 1 calc GR . . . .
H54C H 0.148397 0.953962 0.069106 0.264 Uiso 1 1 calc GR . . . .
C66 C -0.0647(7) 0.9512(4) -0.1472(5) 0.175(6) Uani 1 1 d . U . . .
H66A H -0.085940 0.931199 -0.125719 0.262 Uiso 1 1 calc GR . . . .
H66B H -0.076890 0.987048 -0.141742 0.262 Uiso 1 1 calc GR . . . .
H66C H -0.024655 0.950189 -0.138987 0.262 Uiso 1 1 calc GR . . . .
C83 C -0.2259(5) 0.4151(5) -0.1730(4) 0.144(4) Uani 1 1 d . U . . .
H83A H -0.248129 0.435350 -0.193443 0.216 Uiso 1 1 calc GR . . . .
H83B H -0.238818 0.379024 -0.179183 0.216 Uiso 1 1 calc GR . . . .
H83C H -0.186335 0.417248 -0.181840 0.216 Uiso 1 1 calc GR . . . .
C49 C 0.3140(5) 0.7508(4) -0.0071(5) 0.147(3) Uani 1 1 d D U . . .
C136 C 0.8029(5) 0.3138(5) 0.1587(5) 0.143(4) Uani 1 1 d . U . . .
H13J H 0.763123 0.313797 0.167041 0.215 Uiso 1 1 calc GR . . . .
H13K H 0.811340 0.281954 0.136340 0.215 Uiso 1 1 calc GR . . . .
H13L H 0.811630 0.343566 0.141860 0.215 Uiso 1 1 calc GR . . . .
C230 C 0.0830(5) 1.1045(5) 0.8561(4) 0.156(4) Uani 1 1 d D U . . .
H23J H 0.069234 1.068706 0.853403 0.234 Uiso 1 1 calc GR . . . .
H23K H 0.092939 1.117496 0.891214 0.234 Uiso 1 1 calc GR . . . .
H23L H 0.116076 1.105878 0.835256 0.234 Uiso 1 1 calc GR . . . .
C228 C -0.0129(5) 1.1425(5) 0.8725(4) 0.162(4) Uani 1 1 d D U . . .
H22A H -0.040818 1.164156 0.859298 0.243 Uiso 1 1 calc R . . . .
H22B H -0.029355 1.108276 0.873807 0.243 Uiso 1 1 calc R . . . .
H22C H -0.001093 1.158456 0.906360 0.243 Uiso 1 1 calc R . . . .
C117 C 0.6370(5) 0.6990(5) 0.1882(5) 0.093(3) Uani 0.602(5) 1 d D U P A 1
C201 C 0.3759(6) 1.0716(5) 0.2680(5) 0.156(4) Uani 1 1 d . U . . .
H20A H 0.362942 1.104330 0.286166 0.234 Uiso 1 1 calc GR . . . .
H20B H 0.376899 1.073574 0.231974 0.234 Uiso 1 1 calc GR . . . .
H20C H 0.413575 1.064881 0.280014 0.234 Uiso 1 1 calc GR . . . .
C205 C 0.4646(6) 0.8848(5) 0.3950(6) 0.093(4) Uani 0.587(10) 1 d . U P C 1
H20D H 0.442358 0.886589 0.425554 0.139 Uiso 0.587(10) 1 calc GR . P C 1
H20E H 0.499767 0.867431 0.399792 0.139 Uiso 0.587(10) 1 calc GR . P C 1
H20F H 0.443434 0.865391 0.366682 0.139 Uiso 0.587(10) 1 calc GR . P C 1
C200 C 0.2820(6) 1.0501(6) 0.2761(5) 0.164(4) Uani 1 1 d . U . . .
H20G H 0.255928 1.030320 0.294021 0.245 Uiso 1 1 calc GR . . . .
H20H H 0.268993 1.048529 0.241216 0.245 Uiso 1 1 calc GR . . . .
H20I H 0.283585 1.086069 0.292453 0.245 Uiso 1 1 calc GR . . . .
C138 C 0.9000(5) 0.3252(5) 0.1907(5) 0.154(4) Uani 1 1 d . U . . .
H13M H 0.903579 0.358367 0.178406 0.231 Uiso 1 1 calc GR . . . .
H13N H 0.909243 0.297263 0.163816 0.231 Uiso 1 1 calc GR . . . .
H13O H 0.925684 0.324842 0.219318 0.231 Uiso 1 1 calc GR . . . .
C80 C -0.3433(5) 0.6470(5) -0.1592(6) 0.152(4) Uani 1 1 d . U . . .
H80A H -0.321397 0.671542 -0.135194 0.228 Uiso 1 1 calc GR . . . .
H80B H -0.379851 0.661683 -0.165114 0.228 Uiso 1 1 calc GR . . . .
H80C H -0.323329 0.640243 -0.191002 0.228 Uiso 1 1 calc GR . . . .
C122 C 0.4499(5) 0.5373(4) 0.0710(5) 0.087(3) Uani 0.602(5) 1 d D U P A 1
H12A H 0.473166 0.509448 0.079647 0.131 Uiso 0.602(5) 1 calc GR . P A 1
H12B H 0.436651 0.528761 0.036120 0.131 Uiso 0.602(5) 1 calc GR . P A 1
H12C H 0.417767 0.541643 0.093338 0.131 Uiso 0.602(5) 1 calc GR . P A 1
C79 C -0.3888(5) 0.6044(6) -0.0903(5) 0.153(4) Uani 1 1 d . U . . .
H79A H -0.396943 0.571204 -0.079111 0.230 Uiso 1 1 calc GR . . . .
H79B H -0.423954 0.620233 -0.098334 0.230 Uiso 1 1 calc GR . . . .
H79C H -0.368779 0.627246 -0.063445 0.230 Uiso 1 1 calc GR . . . .
C123 C 0.4434(5) 0.6337(5) 0.0734(5) 0.091(3) Uani 0.602(5) 1 d D U P A 1
H12D H 0.420561 0.639593 0.103585 0.136 Uiso 0.602(5) 1 calc GR . P A 1
H12E H 0.418883 0.625015 0.043716 0.136 Uiso 0.602(5) 1 calc GR . P A 1
H12F H 0.465295 0.665050 0.070515 0.136 Uiso 0.602(5) 1 calc GR . P A 1
C202 C 0.3390(6) 0.9833(6) 0.2361(5) 0.165(4) Uani 1 1 d . U . . .
H20J H 0.376240 0.982195 0.221116 0.248 Uiso 1 1 calc GR . . . .
H20K H 0.310640 0.986663 0.210232 0.248 Uiso 1 1 calc GR . . . .
H20L H 0.331868 0.951524 0.250089 0.248 Uiso 1 1 calc GR . . . .
C206 C 0.5154(6) 0.9376(6) 0.3361(6) 0.093(4) Uani 0.587(10) 1 d . U P C 1
H20M H 0.503267 0.908284 0.311044 0.139 Uiso 0.587(10) 1 calc GR . P C 1
H20N H 0.554534 0.933442 0.345687 0.139 Uiso 0.587(10) 1 calc GR . P C 1
H20O H 0.511830 0.969633 0.321740 0.139 Uiso 0.587(10) 1 calc GR . P C 1
C137 C 0.8384(7) 0.2681(5) 0.2288(6) 0.177(5) Uani 1 1 d . U . . .
H13P H 0.863207 0.271711 0.258425 0.266 Uiso 1 1 calc GR . . . .
H13Q H 0.851595 0.240263 0.203478 0.266 Uiso 1 1 calc GR . . . .
H13R H 0.800256 0.259945 0.238343 0.266 Uiso 1 1 calc GR . . . .
C260 C 0.5582(4) 0.5707(3) 0.4938(2) 0.178(4) Uani 1 1 d . U . D 1
H260 H 0.560552 0.593305 0.524798 0.214 Uiso 1 1 calc R . . D 1
C261 C 0.5088(3) 0.5683(3) 0.4637(3) 0.165(4) Uani 1 1 d G U . D 1
H261 H 0.477955 0.589187 0.474642 0.198 Uiso 1 1 calc R . . D 1
C262 C 0.5053(2) 0.5345(3) 0.4173(3) 0.131(3) Uani 1 1 d G U . D 1
H262 H 0.472194 0.532878 0.397197 0.158 Uiso 1 1 calc R . . D 1
N22 N 0.5513(2) 0.50326(18) 0.40095(16) 0.0708(14) Uani 1 1 d G U . D 1
C258 C 0.60082(19) 0.5057(2) 0.4310(2) 0.092(2) Uani 1 1 d G U . D 1
H258 H 0.631625 0.484803 0.420061 0.110 Uiso 1 1 calc R . . D 1
C259 C 0.6043(3) 0.5395(3) 0.4774(2) 0.123(3) Uani 1 1 d G U . D 1
H259 H 0.637388 0.541113 0.497506 0.148 Uiso 1 1 calc R . . D 1
C204 C 0.5148(6) 0.9677(5) 0.4307(6) 0.089(4) Uani 0.587(10) 1 d . U P C 1
H20P H 0.527307 1.001863 0.424211 0.133 Uiso 0.587(10) 1 calc GR . P C 1
H20Q H 0.547456 0.946737 0.435195 0.133 Uiso 0.587(10) 1 calc GR . P C 1
H20R H 0.492460 0.971530 0.461271 0.133 Uiso 0.587(10) 1 calc GR . P C 1
C124 C 0.5294(6) 0.5824(6) 0.0342(5) 0.109(4) Uani 0.602(5) 1 d D U P A 1
H12G H 0.546582 0.616341 0.032635 0.164 Uiso 0.602(5) 1 calc GR . P A 1
H12H H 0.510989 0.569404 0.001871 0.164 Uiso 0.602(5) 1 calc GR . P A 1
H12I H 0.558293 0.558432 0.041306 0.164 Uiso 0.602(5) 1 calc GR . P A 1
C246 C 0.0144(8) 0.7928(8) 0.4070(6) 0.124(5) Uani 0.647(11) 1 d D U P E 1
H24J H 0.016891 0.830079 0.406801 0.187 Uiso 0.647(11) 1 calc GR . P E 1
H24K H -0.014755 0.777568 0.383068 0.187 Uiso 0.647(11) 1 calc GR . P E 1
H24L H 0.050461 0.777347 0.397352 0.187 Uiso 0.647(11) 1 calc GR . P E 1
C119 C 0.6136(6) 0.7475(5) 0.1668(6) 0.111(4) Uani 0.602(5) 1 d D U P A 1
H11A H 0.606315 0.738424 0.130637 0.167 Uiso 0.602(5) 1 calc GR . P A 1
H11B H 0.641291 0.775859 0.172802 0.167 Uiso 0.602(5) 1 calc GR . P A 1
H11C H 0.578761 0.758187 0.183716 0.167 Uiso 0.602(5) 1 calc GR . P A 1
C118 C 0.6596(6) 0.7152(6) 0.2403(5) 0.113(4) Uani 0.602(5) 1 d D U P A 1
H11D H 0.630030 0.731708 0.261548 0.170 Uiso 0.602(5) 1 calc GR . P A 1
H11E H 0.690960 0.739629 0.239602 0.170 Uiso 0.602(5) 1 calc GR . P A 1
H11F H 0.672535 0.684820 0.254002 0.170 Uiso 0.602(5) 1 calc GR . P A 1
C120 C 0.6873(6) 0.6767(6) 0.1519(6) 0.123(4) Uani 0.602(5) 1 d D U P A 1
H12J H 0.704699 0.647943 0.165171 0.185 Uiso 0.602(5) 1 calc GR . P A 1
H12K H 0.715425 0.704109 0.150386 0.185 Uiso 0.602(5) 1 calc GR . P A 1
H12L H 0.672225 0.664653 0.118033 0.185 Uiso 0.602(5) 1 calc GR . P A 1
C229 C 0.0603(6) 1.1947(4) 0.8434(5) 0.162(4) Uani 1 1 d D U . . .
H22D H 0.071653 1.202124 0.810359 0.243 Uiso 1 1 calc GR . . . .
H22E H 0.092647 1.199281 0.866512 0.243 Uiso 1 1 calc GR . . . .
H22F H 0.030829 1.218297 0.856438 0.243 Uiso 1 1 calc GR . . . .
C82 C -0.2806(6) 0.4152(6) -0.0855(7) 0.198(5) Uani 1 1 d . U . . .
H82A H -0.278374 0.430324 -0.049933 0.298 Uiso 1 1 calc GR . . . .
H82B H -0.276919 0.377685 -0.088589 0.298 Uiso 1 1 calc GR . . . .
H82C H -0.316802 0.423142 -0.099704 0.298 Uiso 1 1 calc GR . . . .
C217 C 0.2031(7) 1.3465(6) 0.5160(7) 0.096(4) Uani 0.499(6) 1 d D U P B 1
C218 C 0.1908(9) 1.3947(6) 0.5554(7) 0.139(6) Uani 0.499(6) 1 d D U P B 1
H21A H 0.150278 1.397046 0.560386 0.208 Uiso 0.499(6) 1 calc GR . P B 1
H21B H 0.204713 1.425829 0.543222 0.208 Uiso 0.499(6) 1 calc GR . P B 1
H21C H 0.209485 1.391426 0.587299 0.208 Uiso 0.499(6) 1 calc GR . P B 1
C52 C 0.3693(6) 0.7818(7) 0.0031(8) 0.142(6) Uani 0.588(12) 1 d D U P F 1
H52A H 0.370972 0.808795 -0.018310 0.214 Uiso 0.588(12) 1 calc GR . P F 1
H52B H 0.400884 0.758630 -0.004323 0.214 Uiso 0.588(12) 1 calc GR . P F 1
H52C H 0.371410 0.797585 0.038458 0.214 Uiso 0.588(12) 1 calc GR . P F 1
C219 C 0.1485(7) 1.3217(8) 0.4912(8) 0.130(6) Uani 0.499(6) 1 d D U P B 1
H21D H 0.155632 1.306691 0.456402 0.196 Uiso 0.499(6) 1 calc GR . P B 1
H21E H 0.119924 1.348093 0.491830 0.196 Uiso 0.499(6) 1 calc GR . P B 1
H21F H 0.135276 1.294561 0.509830 0.196 Uiso 0.499(6) 1 calc GR . P B 1
C51 C 0.3133(9) 0.6971(6) 0.0111(9) 0.164(7) Uani 0.588(12) 1 d D U P F 1
H51A H 0.312361 0.701843 0.047820 0.246 Uiso 0.588(12) 1 calc GR . P F 1
H51B H 0.347081 0.678454 -0.000430 0.246 Uiso 0.588(12) 1 calc GR . P F 1
H51C H 0.280100 0.677146 -0.002804 0.246 Uiso 0.588(12) 1 calc GR . P F 1
C1A C 0.5211(7) 0.6641(5) 0.1583(5) 0.104(4) Uani 0.398(5) 1 d . U P A 2
H1A H 0.517674 0.691542 0.139257 0.124 Uiso 0.398(5) 1 calc R . P A 2
C1B C 0.5333(7) 0.6748(4) 0.2105(5) 0.108(4) Uani 0.398(5) 1 d DG U P A 2
C1C C 0.5385(6) 0.6338(5) 0.2390(4) 0.086(4) Uani 0.398(5) 1 d G U P A 2
H1C H 0.546630 0.640946 0.273943 0.104 Uiso 0.398(5) 1 calc R . P A 2
C1D C 0.5314(7) 0.5819(5) 0.2151(6) 0.083(4) Uani 0.398(5) 1 d G U P A 2
C1E C 0.5191(8) 0.5712(4) 0.1629(6) 0.087(4) Uani 0.398(5) 1 d G U P A 2
H1E H 0.514399 0.536522 0.146946 0.104 Uiso 0.398(5) 1 calc R . P A 2
C1F C 0.5140(7) 0.6123(6) 0.1345(4) 0.113(4) Uani 0.398(5) 1 d DG U P A 2
C1G C 0.5900(8) 0.7571(8) 0.2161(9) 0.126(6) Uani 0.398(5) 1 d D U P A 2
H1GA H 0.620761 0.732694 0.213035 0.190 Uiso 0.398(5) 1 calc GR . P A 2
H1GB H 0.602535 0.789563 0.236503 0.190 Uiso 0.398(5) 1 calc GR . P A 2
H1GC H 0.578559 0.763749 0.182619 0.190 Uiso 0.398(5) 1 calc GR . P A 2
C1H C 0.5433(11) 0.7357(10) 0.2398(10) 0.112(5) Uani 0.398(5) 1 d . U P A 2
C1I C 0.4816(9) 0.7630(9) 0.2232(10) 0.139(6) Uani 0.398(5) 1 d D U P A 2
H1IA H 0.450037 0.748241 0.239440 0.209 Uiso 0.398(5) 1 calc R . P A 2
H1IB H 0.483631 0.800411 0.234054 0.209 Uiso 0.398(5) 1 calc R . P A 2
H1IC H 0.476210 0.755932 0.186641 0.209 Uiso 0.398(5) 1 calc R . P A 2
C213 C 0.3932(5) 1.3104(5) 0.5952(5) 0.084(3) Uani 0.499(6) 1 d D U P B 1
C215 C 0.4252(6) 1.2714(6) 0.6224(6) 0.103(5) Uani 0.499(6) 1 d D U P B 1
H21G H 0.400091 1.257321 0.645638 0.154 Uiso 0.499(6) 1 calc GR . P B 1
H21H H 0.457270 1.288921 0.641177 0.154 Uiso 0.499(6) 1 calc GR . P B 1
H21I H 0.438561 1.243210 0.597532 0.154 Uiso 0.499(6) 1 calc GR . P B 1
C1J C 0.2931(8) 1.3575(7) 0.6549(7) 0.099(4) Uani 0.501(6) 1 d . U P B 2
C1K C 0.2613(5) 1.3400(3) 0.5645(4) 0.089(4) Uani 0.501(6) 1 d . U P B 2
H1K H 0.268463 1.375586 0.563397 0.107 Uiso 0.501(6) 1 calc R . P B 2
C1L C 0.2748(5) 1.3188(3) 0.6084(3) 0.085(3) Uani 0.501(6) 1 d DG U P B 2
C1M C 0.2642(5) 1.2657(4) 0.6100(3) 0.080(3) Uani 0.501(6) 1 d G U P B 2
H1M H 0.273185 1.251488 0.639445 0.096 Uiso 0.501(6) 1 calc R . P B 2
C1N C 0.2400(5) 1.2338(3) 0.5676(4) 0.072(3) Uani 0.501(6) 1 d G U P B 2
C1O C 0.2265(5) 1.2550(4) 0.5237(3) 0.085(4) Uani 0.501(6) 1 d G U P B 2
H1O H 0.210348 1.233710 0.495291 0.102 Uiso 0.501(6) 1 calc R . P B 2
C1P C 0.2372(5) 1.3082(4) 0.5221(3) 0.094(4) Uani 0.501(6) 1 d DG U P B 2
C1Q C 0.2937(9) 1.3339(8) 0.7028(6) 0.132(6) Uani 0.501(6) 1 d D U P B 2
H1QA H 0.258950 1.313991 0.704895 0.198 Uiso 0.501(6) 1 calc GR . P B 2
H1QB H 0.296878 1.361380 0.731793 0.198 Uiso 0.501(6) 1 calc GR . P B 2
H1QC H 0.325742 1.311085 0.702857 0.198 Uiso 0.501(6) 1 calc GR . P B 2
C1R C 0.2498(8) 1.4049(7) 0.6626(8) 0.154(7) Uani 0.501(6) 1 d D U P B 2
H1RA H 0.236840 1.412055 0.629747 0.231 Uiso 0.501(6) 1 calc GR . P B 2
H1RB H 0.268780 1.435674 0.680881 0.231 Uiso 0.501(6) 1 calc GR . P B 2
H1RC H 0.217665 1.395572 0.681858 0.231 Uiso 0.501(6) 1 calc GR . P B 2
C247 C -0.0170(8) 0.7232(7) 0.4562(8) 0.134(5) Uani 0.647(11) 1 d D U P E 1
H24M H 0.007923 0.703139 0.432463 0.201 Uiso 0.647(11) 1 calc GR . P E 1
H24N H -0.055777 0.717845 0.444091 0.201 Uiso 0.647(11) 1 calc GR . P E 1
H24O H -0.013209 0.712052 0.489173 0.201 Uiso 0.647(11) 1 calc GR . P E 1
C268 C -0.0493(8) 0.8092(9) 0.4804(8) 0.144(6) Uani 0.647(11) 1 d D U P E 1
H26A H -0.058573 0.799125 0.512930 0.217 Uiso 0.647(11) 1 calc GR . P E 1
H26B H -0.080937 0.800424 0.456887 0.217 Uiso 0.647(11) 1 calc GR . P E 1
H26C H -0.041721 0.846448 0.484608 0.217 Uiso 0.647(11) 1 calc GR . P E 1
C220 C 0.3525(7) 1.3822(7) 0.6473(7) 0.119(5) Uani 0.501(6) 1 d D U P B 2
H22G H 0.378916 1.354788 0.636393 0.179 Uiso 0.501(6) 1 calc GR . P B 2
H22H H 0.365768 1.402202 0.679094 0.179 Uiso 0.501(6) 1 calc GR . P B 2
H22I H 0.349601 1.404953 0.621737 0.179 Uiso 0.501(6) 1 calc GR . P B 2
C216 C 0.4249(7) 1.3150(7) 0.5456(5) 0.113(5) Uani 0.499(6) 1 d D U P B 1
H21J H 0.402332 1.298591 0.516736 0.169 Uiso 0.499(6) 1 calc GR . P B 1
H21K H 0.460948 1.297856 0.546040 0.169 Uiso 0.499(6) 1 calc GR . P B 1
H21L H 0.431289 1.351523 0.542943 0.169 Uiso 0.499(6) 1 calc GR . P B 1
C214 C 0.3932(8) 1.3643(5) 0.6295(7) 0.115(5) Uani 0.499(6) 1 d D U P B 1
H21M H 0.374359 1.389271 0.611768 0.173 Uiso 0.499(6) 1 calc GR . P B 1
H21N H 0.431851 1.375972 0.637675 0.173 Uiso 0.499(6) 1 calc GR . P B 1
H21O H 0.373310 1.361222 0.660548 0.173 Uiso 0.499(6) 1 calc GR . P B 1
C1S C 0.5088(11) 0.6389(10) 0.0471(9) 0.146(7) Uani 0.398(5) 1 d D U P A 2
H1SA H 0.477341 0.644450 0.024883 0.219 Uiso 0.398(5) 1 calc GR . P A 2
H1SB H 0.541389 0.627929 0.026799 0.219 Uiso 0.398(5) 1 calc GR . P A 2
H1SC H 0.517988 0.671140 0.069376 0.219 Uiso 0.398(5) 1 calc GR . P A 2
C1T C 0.2411(8) 1.3669(8) 0.4718(7) 0.109(6) Uani 0.499(6) 1 d D U P B 1
H1TA H 0.268258 1.393189 0.487340 0.164 Uiso 0.499(6) 1 calc GR . P B 1
H1TB H 0.216520 1.381883 0.448658 0.164 Uiso 0.499(6) 1 calc GR . P B 1
H1TC H 0.260960 1.337870 0.453326 0.164 Uiso 0.499(6) 1 calc GR . P B 1
C1U C 0.4920(8) 0.5958(8) 0.0795(7) 0.122(5) Uani 0.398(5) 1 d D U P A 2
C1V C 0.4265(7) 0.5894(12) 0.0781(10) 0.151(6) Uani 0.398(5) 1 d D U P A 2
H1VA H 0.413525 0.579094 0.043339 0.226 Uiso 0.398(5) 1 calc R . P A 2
H1VB H 0.415348 0.562948 0.098288 0.226 Uiso 0.398(5) 1 calc R . P A 2
H1VC H 0.409796 0.622314 0.091851 0.226 Uiso 0.398(5) 1 calc R . P A 2
C1W C 0.5415(11) 0.7381(9) 0.2938(6) 0.134(6) Uani 0.398(5) 1 d D U P A 2
H1WA H 0.522665 0.706986 0.301983 0.200 Uiso 0.398(5) 1 calc GR . P A 2
H1WB H 0.520890 0.768586 0.308374 0.200 Uiso 0.398(5) 1 calc GR . P A 2
H1WC H 0.579756 0.740363 0.307673 0.200 Uiso 0.398(5) 1 calc GR . P A 2
C1X C 0.5178(12) 0.5433(8) 0.0566(9) 0.153(7) Uani 0.398(5) 1 d D U P A 2
H1XA H 0.554646 0.549682 0.042917 0.230 Uiso 0.398(5) 1 calc GR . P A 2
H1XB H 0.493116 0.525986 0.029641 0.230 Uiso 0.398(5) 1 calc GR . P A 2
H1XC H 0.521780 0.521414 0.082773 0.230 Uiso 0.398(5) 1 calc GR . P A 2
C50 C 0.3063(9) 0.7365(9) -0.0673(5) 0.166(7) Uani 0.588(12) 1 d D U P F 1
H50A H 0.268490 0.722300 -0.075449 0.249 Uiso 0.588(12) 1 calc GR . P F 1
H50B H 0.333900 0.710801 -0.080259 0.249 Uiso 0.588(12) 1 calc GR . P F 1
H50C H 0.311911 0.767621 -0.082834 0.249 Uiso 0.588(12) 1 calc GR . P F 1
C50A C 0.3517(11) 0.7784(11) -0.0399(12) 0.182(9) Uani 0.412(12) 1 d D U P F 2
H50D H 0.360390 0.813378 -0.022734 0.273 Uiso 0.412(12) 1 calc R . P F 2
H50E H 0.386473 0.759409 -0.046038 0.273 Uiso 0.412(12) 1 calc R . P F 2
H50F H 0.332551 0.780244 -0.071911 0.273 Uiso 0.412(12) 1 calc R . P F 2
C52A C 0.3497(10) 0.7444(12) 0.0434(9) 0.165(8) Uani 0.412(12) 1 d D U P F 2
H52D H 0.375997 0.773711 0.051565 0.248 Uiso 0.412(12) 1 calc GR . P F 2
H52E H 0.370510 0.712299 0.037700 0.248 Uiso 0.412(12) 1 calc GR . P F 2
H52F H 0.324069 0.743519 0.071381 0.248 Uiso 0.412(12) 1 calc GR . P F 2
C1Y C 0.0186(14) 0.7429(12) 0.4154(10) 0.133(7) Uani 0.353(11) 1 d D U P E 2
H1YA H -0.013164 0.733315 0.392290 0.200 Uiso 0.353(11) 1 calc R . P E 2
H1YB H 0.048489 0.758613 0.397832 0.200 Uiso 0.353(11) 1 calc R . P E 2
H1YC H 0.032638 0.711968 0.427413 0.200 Uiso 0.353(11) 1 calc R . P E 2
C51A C 0.2964(10) 0.6942(6) -0.0296(11) 0.135(7) Uani 0.412(12) 1 d D U P F 2
H51D H 0.272961 0.679428 -0.005598 0.202 Uiso 0.412(12) 1 calc GR . P F 2
H51E H 0.330016 0.673564 -0.036199 0.202 Uiso 0.412(12) 1 calc GR . P F 2
H51F H 0.275344 0.694292 -0.061010 0.202 Uiso 0.412(12) 1 calc GR . P F 2
C1Z C -0.0253(13) 0.8314(9) 0.4407(13) 0.123(7) Uani 0.353(11) 1 d D U P E 2
H1ZA H -0.058819 0.821171 0.419986 0.184 Uiso 0.353(11) 1 calc R . P E 2
H1ZB H -0.035131 0.857302 0.469253 0.184 Uiso 0.353(11) 1 calc R . P E 2
H1ZC H 0.002869 0.846081 0.420501 0.184 Uiso 0.353(11) 1 calc R . P E 2
C29 C -0.0497(9) 0.7609(11) 0.4914(9) 0.099(6) Uani 0.353(11) 1 d D U P E 2
H29A H -0.082937 0.753643 0.469619 0.149 Uiso 0.353(11) 1 calc R . P E 2
H29B H -0.038028 0.729147 0.503270 0.149 Uiso 0.353(11) 1 calc R . P E 2
H29C H -0.058523 0.786807 0.520268 0.149 Uiso 0.353(11) 1 calc R . P E 2
C2A C 0.5260(10) 0.9765(10) 0.3682(10) 0.106(6) Uani 0.413(10) 1 d . U P C 2
H2AA H 0.511994 0.995272 0.341948 0.159 Uiso 0.413(10) 1 calc GR . P C 2
H2AB H 0.557721 0.955507 0.355509 0.159 Uiso 0.413(10) 1 calc GR . P C 2
H2AC H 0.538275 1.001246 0.397522 0.159 Uiso 0.413(10) 1 calc GR . P C 2
C2B C 0.4723(10) 0.8844(9) 0.3396(9) 0.104(6) Uani 0.413(10) 1 d . U P C 2
H2BA H 0.442284 0.861826 0.348868 0.156 Uiso 0.413(10) 1 calc GR . P C 2
H2BB H 0.507853 0.866281 0.338491 0.156 Uiso 0.413(10) 1 calc GR . P C 2
H2BC H 0.463850 0.893851 0.306535 0.156 Uiso 0.413(10) 1 calc GR . P C 2
C2C C 0.4868(9) 0.9241(8) 0.4335(8) 0.093(5) Uani 0.413(10) 1 d . U P C 2
H2CA H 0.522525 0.906294 0.433685 0.140 Uiso 0.413(10) 1 calc R . P C 2
H2CB H 0.487851 0.954545 0.459539 0.140 Uiso 0.413(10) 1 calc R . P C 2
H2CC H 0.456341 0.900685 0.440313 0.140 Uiso 0.413(10) 1 calc R . P C 2
C2D C 0.1742(8) 1.3044(7) 0.4430(7) 0.127(6) Uani 0.501(6) 1 d D U P B 2
H2DA H 0.197795 1.276822 0.426702 0.190 Uiso 0.501(6) 1 calc GR . P B 2
H2DB H 0.159863 1.324405 0.417868 0.190 Uiso 0.501(6) 1 calc GR . P B 2
H2DC H 0.142809 1.289340 0.459222 0.190 Uiso 0.501(6) 1 calc GR . P B 2
C2E C 0.2096(7) 1.3405(6) 0.4833(6) 0.113(4) Uani 0.501(6) 1 d D U P B 2
C2F C 0.1706(9) 1.3844(7) 0.5097(8) 0.153(7) Uani 0.501(6) 1 d D U P B 2
H2FA H 0.192338 1.407374 0.535186 0.229 Uiso 0.501(6) 1 calc R . P B 2
H2FB H 0.155789 1.404169 0.484557 0.229 Uiso 0.501(6) 1 calc R . P B 2
H2FC H 0.139416 1.368668 0.525735 0.229 Uiso 0.501(6) 1 calc R . P B 2
C2G C 0.2582(7) 1.3657(8) 0.4570(7) 0.105(6) Uani 0.501(6) 1 d D U P B 2
H2GA H 0.272262 1.396601 0.479000 0.158 Uiso 0.501(6) 1 calc GR . P B 2
H2GB H 0.244403 1.375295 0.425356 0.158 Uiso 0.501(6) 1 calc GR . P B 2
H2GC H 0.288496 1.341076 0.450212 0.158 Uiso 0.501(6) 1 calc GR . P B 2
C33 C -0.0896(3) 0.6342(3) 0.2181(2) 0.071(3) Uani 0.604(8) 1 d D U P G 1
C32 C -0.0600(4) 0.5898(3) 0.2265(2) 0.064(2) Uani 0.604(8) 1 d G U P G 1
H32 H -0.066110 0.575093 0.256079 0.077 Uiso 0.604(8) 1 calc R . P G 1
C31 C -0.0212(3) 0.5674(2) 0.1905(3) 0.055(2) Uani 0.604(8) 1 d DG U P G 1
C30 C -0.0120(3) 0.5894(3) 0.1463(3) 0.059(3) Uani 0.604(8) 1 d G U P G 1
H30 H 0.013929 0.574346 0.122225 0.071 Uiso 0.604(8) 1 calc R . P G 1
C2H C -0.0416(4) 0.6338(3) 0.1379(2) 0.054(3) Uani 0.604(8) 1 d G U P G 1
C34 C -0.0804(3) 0.6562(2) 0.1738(3) 0.061(2) Uani 0.604(8) 1 d G U P G 1
H34 H -0.100221 0.685917 0.168237 0.073 Uiso 0.604(8) 1 calc R . P G 1
C39 C 0.0107(5) 0.5183(4) 0.2006(4) 0.066(3) Uani 0.604(8) 1 d D U P G 1
C40 C 0.0583(6) 0.5012(6) 0.1621(5) 0.084(4) Uani 0.604(8) 1 d D U P G 1
H40A H 0.041487 0.489492 0.128880 0.126 Uiso 0.604(8) 1 calc GR . P G 1
H40B H 0.079127 0.473058 0.173200 0.126 Uiso 0.604(8) 1 calc GR . P G 1
H40C H 0.083789 0.530560 0.160309 0.126 Uiso 0.604(8) 1 calc GR . P G 1
C41 C -0.0322(6) 0.4721(5) 0.1994(5) 0.074(4) Uani 0.604(8) 1 d D U P G 1
H41A H -0.057670 0.479261 0.227743 0.111 Uiso 0.604(8) 1 calc GR . P G 1
H41B H -0.011938 0.440451 0.201931 0.111 Uiso 0.604(8) 1 calc GR . P G 1
H41C H -0.053831 0.467822 0.167849 0.111 Uiso 0.604(8) 1 calc GR . P G 1
C42 C 0.0404(6) 0.5278(6) 0.2547(4) 0.081(4) Uani 0.604(8) 1 d D U P G 1
H42A H 0.056737 0.562793 0.260997 0.122 Uiso 0.604(8) 1 calc GR . P G 1
H42B H 0.070022 0.502670 0.255939 0.122 Uiso 0.604(8) 1 calc GR . P G 1
H42C H 0.012698 0.523855 0.280422 0.122 Uiso 0.604(8) 1 calc GR . P G 1
C38 C -0.1070(6) 0.6680(6) 0.3102(4) 0.097(4) Uani 0.604(8) 1 d D U P G 1
H38A H -0.087185 0.637705 0.318036 0.145 Uiso 0.604(8) 1 calc GR . P G 1
H38B H -0.135399 0.677724 0.335565 0.145 Uiso 0.604(8) 1 calc GR . P G 1
H38C H -0.080206 0.696719 0.310107 0.145 Uiso 0.604(8) 1 calc GR . P G 1
C36 C -0.1629(6) 0.7051(4) 0.2442(5) 0.097(4) Uani 0.604(8) 1 d D U P G 1
H36A H -0.134796 0.725544 0.229328 0.145 Uiso 0.604(8) 1 calc GR . P G 1
H36B H -0.177247 0.725469 0.274764 0.145 Uiso 0.604(8) 1 calc GR . P G 1
H36C H -0.193854 0.695591 0.220158 0.145 Uiso 0.604(8) 1 calc GR . P G 1
C35 C -0.1356(5) 0.6550(5) 0.2578(5) 0.089(3) Uani 0.604(8) 1 d D U P G 1
C37 C -0.1834(5) 0.6125(5) 0.2590(6) 0.109(4) Uani 0.604(8) 1 d D U P G 1
H37A H -0.202277 0.605475 0.226100 0.163 Uiso 0.604(8) 1 calc GR . P G 1
H37B H -0.210569 0.625011 0.284685 0.163 Uiso 0.604(8) 1 calc GR . P G 1
H37C H -0.166804 0.580732 0.266943 0.163 Uiso 0.604(8) 1 calc GR . P G 1
C35A C -0.0707(7) 0.6818(7) 0.2622(7) 0.088(4) Uani 0.396(8) 1 d D U P G 2
C33A C -0.0478(7) 0.6410(6) 0.2185(6) 0.069(3) Uani 0.396(8) 1 d D U P G 2
C34A C -0.0482(7) 0.6553(6) 0.1711(6) 0.056(3) Uani 0.396(8) 1 d . U P G 2
H34A H -0.063955 0.687134 0.166255 0.068 Uiso 0.396(8) 1 calc R . P G 2
C32A C -0.0249(8) 0.5903(6) 0.2212(7) 0.061(3) Uani 0.396(8) 1 d . U P G 2
H32A H -0.024115 0.579512 0.253324 0.074 Uiso 0.396(8) 1 calc R . P G 2
C29A C -0.0247(8) 0.6220(7) 0.1284(7) 0.055(3) Uani 0.396(8) 1 d . U P G 2
C30A C -0.0013(8) 0.5743(7) 0.1344(7) 0.054(3) Uani 0.396(8) 1 d . U P G 2
H30A H 0.016220 0.554198 0.106907 0.065 Uiso 0.396(8) 1 calc R . P G 2
C38A C -0.0767(11) 0.6567(9) 0.3101(7) 0.112(7) Uani 0.396(8) 1 d D U P G 2
H38D H -0.114074 0.640754 0.310488 0.168 Uiso 0.396(8) 1 calc GR . P G 2
H38E H -0.071628 0.683182 0.339744 0.168 Uiso 0.396(8) 1 calc GR . P G 2
H38F H -0.048282 0.630356 0.310543 0.168 Uiso 0.396(8) 1 calc GR . P G 2
C37A C -0.1267(8) 0.7040(9) 0.2467(9) 0.113(6) Uani 0.396(8) 1 d D U P G 2
H37D H -0.121561 0.718933 0.215777 0.169 Uiso 0.396(8) 1 calc GR . P G 2
H37E H -0.138804 0.730800 0.273502 0.169 Uiso 0.396(8) 1 calc GR . P G 2
H37F H -0.155209 0.676321 0.240838 0.169 Uiso 0.396(8) 1 calc GR . P G 2
C31A C -0.0041(7) 0.5563(5) 0.1817(6) 0.057(3) Uani 0.396(8) 1 d D U P G 2
C41A C 0.0412(9) 0.5004(8) 0.2425(6) 0.079(5) Uani 0.396(8) 1 d D U P G 2
H41D H 0.081819 0.506531 0.243025 0.119 Uiso 0.396(8) 1 calc GR . P G 2
H41E H 0.033067 0.466457 0.252055 0.119 Uiso 0.396(8) 1 calc GR . P G 2
H41F H 0.023693 0.527131 0.266257 0.119 Uiso 0.396(8) 1 calc GR . P G 2
C42A C -0.0338(8) 0.4623(7) 0.1796(7) 0.066(5) Uani 0.396(8) 1 d D U P G 2
H42D H -0.062306 0.472524 0.204774 0.100 Uiso 0.396(8) 1 calc GR . P G 2
H42E H -0.020812 0.427753 0.182791 0.100 Uiso 0.396(8) 1 calc GR . P G 2
H42F H -0.050007 0.462111 0.145905 0.100 Uiso 0.396(8) 1 calc GR . P G 2
C40A C 0.0632(9) 0.4837(8) 0.1489(8) 0.084(6) Uani 0.396(8) 1 d D U P G 2
H40D H 0.045618 0.472722 0.115884 0.126 Uiso 0.396(8) 1 calc GR . P G 2
H40E H 0.083108 0.454697 0.159490 0.126 Uiso 0.396(8) 1 calc GR . P G 2
H40F H 0.089799 0.512191 0.146934 0.126 Uiso 0.396(8) 1 calc GR . P G 2
C39A C 0.0172(7) 0.5020(6) 0.1879(6) 0.066(4) Uani 0.396(8) 1 d D U P G 2
C36A C -0.0252(10) 0.7278(8) 0.2738(10) 0.148(8) Uani 0.396(8) 1 d D U P G 2
H36D H 0.012282 0.713448 0.274548 0.222 Uiso 0.396(8) 1 calc GR . P G 2
H36E H -0.032829 0.748385 0.306392 0.222 Uiso 0.396(8) 1 calc GR . P G 2
H36F H -0.027334 0.749793 0.247477 0.222 Uiso 0.396(8) 1 calc GR . P G 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
Zn3 N20 2.058(5) . ?
Zn3 N21 2.061(4) . ?
Zn3 N18 2.107(5) . ?
Zn3 N19 2.066(5) . ?
Zn3 N22 2.159(4) . ?
Zn1 N1 2.054(5) . ?
Zn1 N2 2.071(5) . ?
Zn1 N4 2.152(5) . ?
Zn1 N3 2.049(5) . ?
Zn1 N5 2.177(4) . ?
Zn2 N11 2.014(5) . ?
Zn2 N10 2.110(5) . ?
Zn2 N12 2.056(5) . ?
Zn2 N13 2.037(5) . ?
Zn2 N15 2.432(8) . ?
Zn2 N14 2.523(7) . ?
N20 C102 1.396(7) . ?
N20 C99 1.369(8) . ?
N21 C107 1.367(7) . ?
N21 C104 1.387(6) . ?
N9 C170 1.366(8) . ?
N9 C173 1.326(7) . ?
N8 C171 1.359(7) . ?
N8 C192 1.337(8) . ?
N17 C87 1.361(8) . ?
N17 C91 1.320(7) . ?
N18 C109 1.375(8) . ?
N18 C92 1.388(7) . ?
N1 C15 1.378(7) . ?
N1 C12 1.376(7) . ?
N11 C176 1.360(7) . ?
N11 C179 1.372(8) . ?
N7 C5 1.341(7) . ?
N7 C9 1.324(7) . ?
N2 C17 1.381(8) . ?
N2 C20 1.375(7) . ?
N10 C174 1.377(7) . ?
N10 C191 1.372(8) . ?
N16 C110 1.309(8) . ?
N16 C88 1.367(7) . ?
N12 C181 1.394(9) . ?
N12 C184 1.355(7) . ?
N4 C10 1.379(7) . ?
N4 C27 1.373(8) . ?
N6 C6 1.373(7) . ?
N6 C28 1.326(7) . ?
N19 C94 1.394(8) . ?
N19 C97 1.368(9) . ?
N13 C189 1.365(9) . ?
N13 C186 1.391(8) . ?
C170 C169 1.430(7) . ?
C170 C171 1.428(8) . ?
C87 C88 1.426(9) . ?
C87 C86 1.435(7) . ?
C110 C109 1.442(8) . ?
C110 C91 1.414(9) . ?
N3 C22 1.387(7) . ?
N3 C25 1.356(8) . ?
C109 C108 1.397(8) . ?
C91 C92 1.480(9) . ?
C169 C168 1.344(8) . ?
C168 C1 1.528(7) . ?
C168 C167 1.451(8) . ?
C108 C153 1.505(9) . ?
C108 C107 1.416(7) . ?
N5 C257 1.3900 . ?
N5 C253 1.3900 . ?
C257 C256 1.3900 . ?
C256 C255 1.3900 . ?
C255 C254 1.3900 . ?
C254 C253 1.3900 . ?
C172 C167 1.368(7) . ?
C172 C171 1.414(9) . ?
C85 C90 1.421(8) . ?
C85 C2 1.551(7) . ?
C85 C86 1.349(9) . ?
C1 C90 1.509(9) . ?
C1 C8 1.522(7) . ?
C153 C158 1.391(8) . ?
C153 C154 1.396(9) . ?
C167 C2 1.509(8) . ?
C90 C89 1.371(7) . ?
C2 C3 1.533(7) . ?
C173 C192 1.399(8) . ?
C173 C174 1.472(9) . ?
C8 C3 1.426(8) . ?
C8 C7 1.353(8) . ?
C5 C4 1.434(8) . ?
C5 C6 1.427(8) . ?
C4 C3 1.350(8) . ?
C88 C89 1.415(9) . ?
C175 C235 1.520(7) . ?
C175 C174 1.398(9) . ?
C175 C176 1.394(9) . ?
C192 C191 1.482(8) . ?
C235 C240 1.377(8) . ?
C235 C236 1.387(8) . ?
C92 C93 1.401(10) . ?
C102 C103 1.383(8) . ?
C102 C101 1.464(9) . ?
C103 C104 1.368(8) . ?
C103 C139 1.517(7) . ?
C107 C106 1.423(8) . ?
C15 C14 1.423(8) . ?
C15 C16 1.401(8) . ?
C104 C105 1.477(8) . ?
C193 C198 1.355(10) . ?
C193 C190 1.530(10) . ?
C193 C194 1.398(10) . ?
C43 C48 1.369(8) . ?
C43 C11 1.515(8) . ?
C43 C44 1.374(11) . ?
C9 C28 1.410(9) . ?
C9 C10 1.459(8) . ?
C157 C158 1.392(9) . ?
C157 C156 1.386(10) . ?
C157 C159 1.529(9) . ?
C240 C239 1.397(7) . ?
C181 C180 1.389(9) . ?
C181 C182 1.424(8) . ?
C239 C238 1.391(8) . ?
C239 C241 1.504(8) . ?
C48 C47 1.399(9) . ?
C6 C7 1.420(8) . ?
C28 C27 1.452(8) . ?
C71 C72 1.361(9) . ?
C71 C76 1.407(9) . ?
C71 C21 1.506(8) . ?
C99 C100 1.458(9) . ?
C99 C98 1.374(10) . ?
C14 C13 1.364(8) . ?
C198 C197 1.416(10) . ?
C139 C140 1.403(8) . ?
C139 C144 1.363(8) . ?
C72 C73 1.396(9) . ?
C225 C231 1.527(10) . ?
C225 C224 1.415(9) . ?
C225 C226 1.386(10) . ?
C17 C16 1.406(9) . ?
C17 C18 1.432(8) . ?
C191 C190 1.385(8) . ?
C12 C11 1.412(8) . ?
C12 C13 1.454(8) . ?
C11 C10 1.379(8) . ?
C101 C100 1.348(9) . ?
C154 C155 1.375(9) . ?
C156 C155 1.390(9) . ?
C231 C234 1.520(10) . ?
C231 C233 1.593(10) . ?
C231 C232 1.493(11) . ?
C93 C94 1.388(10) . ?
C93 C111 1.494(8) . ?
C93 C1D 1.521(12) . ?
C176 C177 1.460(10) . ?
C106 C105 1.341(8) . ?
C140 C141 1.422(8) . ?
C16 C57 1.499(8) . ?
C180 C179 1.416(9) . ?
C180 C221 1.509(10) . ?
C144 C143 1.437(8) . ?
C57 C58 1.359(9) . ?
C57 C62 1.379(9) . ?
C222 C223 1.424(10) . ?
C222 C221 1.376(9) . ?
C155 C163 1.566(10) . ?
C26 C27 1.359(9) . ?
C26 C25 1.404(8) . ?
C26 C2H 1.617(8) . ?
C26 C29A 1.519(17) . ?
C58 C59 1.412(8) . ?
C94 C95 1.454(10) . ?
C224 C223 1.378(9) . ?
C236 C237 1.392(9) . ?
C190 C189 1.406(9) . ?
C226 C221 1.388(9) . ?
C223 C227 1.524(9) . ?
C59 C60 1.370(10) . ?
C59 C67 1.537(11) . ?
C196 C197 1.414(10) . ?
C196 C195 1.375(11) . ?
C182 C183 1.326(9) . ?
C76 C75 1.398(9) . ?
C143 C142 1.377(9) . ?
C143 C149 1.530(9) . ?
C184 C183 1.439(9) . ?
C184 C185 1.415(10) . ?
C112 C113 1.3900 . ?
C112 C111 1.3900 . ?
C113 C114 1.3900 . ?
C113 C121 1.595(12) . ?
C114 C115 1.3900 . ?
C115 C116 1.3900 . ?
C115 C117 1.584(12) . ?
C116 C111 1.3900 . ?
C179 C178 1.428(9) . ?
C23 C22 1.413(9) . ?
C23 C24 1.345(9) . ?
C47 C53 1.525(9) . ?
C47 C46 1.381(11) . ?
C238 C237 1.388(9) . ?
C141 C142 1.399(9) . ?
C141 C145 1.534(10) . ?
C197 C203 1.523(11) . ?
C241 C244 1.566(10) . ?
C241 C243 1.526(10) . ?
C241 C242 1.529(11) . ?
C20 C21 1.393(9) . ?
C20 C19 1.473(8) . ?
C21 C22 1.411(8) . ?
C74 C73 1.397(10) . ?
C74 C75 1.358(10) . ?
C73 C77 1.527(11) . ?
C185 C186 1.390(10) . ?
C185 C207 1.456(8) . ?
C185 C1N 1.584(9) . ?
C60 C61 1.389(11) . ?
C19 C18 1.328(9) . ?
C98 C125 1.528(10) . ?
C98 C97 1.404(10) . ?
C62 C61 1.383(9) . ?
C159 C162 1.509(10) . ?
C159 C160 1.590(11) . ?
C159 C161 1.523(10) . ?
C194 C195 1.375(11) . ?
C237 C245 1.498(11) . ?
C145 C146 1.559(12) . ?
C145 C147 1.500(11) . ?
C145 C148 1.553(11) . ?
C61 C63 1.535(11) . ?
C195 C199 1.550(11) . ?
C125 C130 1.424(11) . ?
C125 C126 1.329(12) . ?
C163 C165 1.527(11) . ?
C163 C166 1.555(13) . ?
C163 C164 1.366(13) . ?
C24 C25 1.436(9) . ?
C67 C69 1.514(12) . ?
C67 C70 1.480(12) . ?
C67 C68 1.551(12) . ?
C189 C188 1.422(9) . ?
C186 C187 1.452(11) . ?
C130 C129 1.384(11) . ?
C129 C128 1.370(12) . ?
C129 C135 1.550(12) . ?
C75 C81 1.529(11) . ?
C127 C128 1.378(11) . ?
C127 C126 1.435(10) . ?
C127 C131 1.512(12) . ?
C97 C96 1.438(10) . ?
C149 C150 1.551(10) . ?
C149 C152 1.559(12) . ?
C149 C151 1.556(10) . ?
C131 C134 1.503(11) . ?
C131 C132 1.507(12) . ?
C131 C133 1.531(9) . ?
C187 C188 1.321(10) . ?
C81 C84 1.500(12) . ?
C81 C83 1.587(13) . ?
C81 C82 1.511(14) . ?
C227 C230 1.486(10) . ?
C227 C228 1.491(10) . ?
C227 C229 1.540(10) . ?
C95 C96 1.291(11) . ?
C177 C178 1.322(10) . ?
C203 C205 1.517(15) . ?
C203 C206 1.553(16) . ?
C203 C204 1.572(16) . ?
C203 C2A 1.56(2) . ?
C203 C2B 1.71(2) . ?
C203 C2C 1.44(2) . ?
C77 C78 1.512(11) . ?
C77 C80 1.526(13) . ?
C77 C79 1.519(13) . ?
C53 C56 1.533(10) . ?
C53 C55 1.558(11) . ?
C53 C54 1.521(10) . ?
C135 C136 1.520(14) . ?
C135 C138 1.524(14) . ?
C135 C137 1.459(14) . ?
C46 C45 1.385(12) . ?
C199 C201 1.475(13) . ?
C199 C200 1.402(14) . ?
C199 C202 1.463(14) . ?
C44 C45 1.444(11) . ?
C63 C64 1.488(13) . ?
C63 C65 1.521(13) . ?
C63 C66 1.515(14) . ?
C45 C49 1.532(10) . ?
C245 C246 1.532(18) . ?
C245 C247 1.541(18) . ?
C245 C268 1.41(2) . ?
C245 C1Y 1.525(13) . ?
C245 C1Z 1.563(13) . ?
C245 C29 1.551(13) . ?
N15 C252 1.3900 . ?
N15 C248 1.3900 . ?
C252 C251 1.3900 . ?
C251 C250 1.3900 . ?
C250 C249 1.3900 . ?
C249 C248 1.3900 . ?
C121 C122 1.495(13) . ?
C121 C123 1.558(13) . ?
C121 C124 1.547(13) . ?
C209 C208 1.3900 . ?
C209 C210 1.3900 . ?
C209 C217 1.524(14) . ?
C208 C207 1.3900 . ?
C207 C212 1.3900 . ?
C212 C211 1.3900 . ?
C211 C210 1.3900 . ?
C211 C213 1.550(12) . ?
N14 C267 1.3900 . ?
N14 C263 1.3900 . ?
C267 C266 1.3900 . ?
C266 C265 1.3900 . ?
C265 C264 1.3900 . ?
C264 C263 1.3900 . ?
C49 C52 1.508(11) . ?
C49 C51 1.528(11) . ?
C49 C50 1.584(11) . ?
C49 C50A 1.488(14) . ?
C49 C52A 1.595(14) . ?
C49 C51A 1.530(14) . ?
C117 C119 1.549(13) . ?
C117 C118 1.465(13) . ?
C117 C120 1.588(14) . ?
C260 C261 1.3900 . ?
C260 C259 1.3900 . ?
C261 C262 1.3900 . ?
C262 N22 1.3900 . ?
N22 C258 1.3900 . ?
C258 C259 1.3900 . ?
C217 C218 1.527(15) . ?
C217 C219 1.513(15) . ?
C217 C1T 1.62(2) . ?
C1A C1B 1.3900 . ?
C1A C1F 1.3900 . ?
C1B C1C 1.3900 . ?
C1B C1H 1.65(3) . ?
C1C C1D 1.3900 . ?
C1D C1E 1.3900 . ?
C1E C1F 1.3900 . ?
C1F C1U 1.527(16) . ?
C1G C1H 1.41(3) . ?
C1H C1I 1.70(3) . ?
C1H C1W 1.42(3) . ?
C213 C215 1.522(14) . ?
C213 C216 1.532(14) . ?
C213 C214 1.535(14) . ?
C1J C1L 1.509(19) . ?
C1J C1Q 1.48(2) . ?
C1J C1R 1.59(2) . ?
C1J C220 1.55(2) . ?
C1K C1L 1.3900 . ?
C1K C1P 1.3900 . ?
C1L C1M 1.3900 . ?
C1M C1N 1.3900 . ?
C1N C1O 1.3900 . ?
C1O C1P 1.3900 . ?
C1P C2E 1.554(12) . ?
C1S C1U 1.548(13) . ?
C1U C1V 1.538(13) . ?
C1U C1X 1.530(17) . ?
C2D C2E 1.524(15) . ?
C2E C2F 1.551(15) . ?
C2E C2G 1.525(15) . ?
C33 C32 1.3900 . ?
C33 C34 1.3900 . ?
C33 C35 1.557(12) . ?
C32 C31 1.3900 . ?
C31 C30 1.3900 . ?
C31 C39 1.532(11) . ?
C30 C2H 1.3900 . ?
C2H C34 1.3900 . ?
C39 C40 1.542(13) . ?
C39 C41 1.538(12) . ?
C39 C42 1.563(12) . ?
C38 C35 1.517(13) . ?
C36 C35 1.536(13) . ?
C35 C37 1.552(13) . ?
C35A C33A 1.55(2) . ?
C35A C38A 1.509(16) . ?
C35A C37A 1.515(16) . ?
C35A C36A 1.569(16) . ?
C33A C34A 1.36(2) . ?
C33A C32A 1.43(2) . ?
C34A C29A 1.43(2) . ?
C32A C31A 1.36(2) . ?
C29A C30A 1.38(2) . ?
C30A C31A 1.40(2) . ?
C31A C39A 1.520(15) . ?
C41A C39A 1.545(15) . ?
C42A C39A 1.548(15) . ?
C40A C39A 1.531(15) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N20 Zn3 N21 88.18(19) . . ?
N20 Zn3 N18 165.59(19) . . ?
N20 Zn3 N19 88.9(2) . . ?
N20 Zn3 N22 99.98(19) . . ?
N21 Zn3 N18 89.59(18) . . ?
N21 Zn3 N19 160.8(2) . . ?
N21 Zn3 N22 97.33(19) . . ?
N18 Zn3 N22 94.42(18) . . ?
N19 Zn3 N18 88.5(2) . . ?
N19 Zn3 N22 101.9(2) . . ?
N1 Zn1 N2 89.19(19) . . ?
N1 Zn1 N4 87.86(19) . . ?
N1 Zn1 N5 103.0(2) . . ?
N2 Zn1 N4 163.8(2) . . ?
N2 Zn1 N5 109.8(2) . . ?
N4 Zn1 N5 86.38(19) . . ?
N3 Zn1 N1 162.2(3) . . ?
N3 Zn1 N2 88.6(2) . . ?
N3 Zn1 N4 89.4(2) . . ?
N3 Zn1 N5 94.4(2) . . ?
N11 Zn2 N10 90.6(2) . . ?
N11 Zn2 N12 90.1(2) . . ?
N11 Zn2 N13 178.7(2) . . ?
N11 Zn2 N15 89.0(3) . . ?
N11 Zn2 N14 92.2(2) . . ?
N10 Zn2 N15 88.5(3) . . ?
N10 Zn2 N14 83.5(2) . . ?
N12 Zn2 N10 178.1(2) . . ?
N12 Zn2 N15 93.3(3) . . ?
N12 Zn2 N14 94.7(3) . . ?
N13 Zn2 N10 88.8(2) . . ?
N13 Zn2 N12 90.5(2) . . ?
N13 Zn2 N15 92.1(3) . . ?
N13 Zn2 N14 86.6(3) . . ?
N15 Zn2 N14 171.9(3) . . ?
C102 N20 Zn3 125.8(4) . . ?
C99 N20 Zn3 126.6(4) . . ?
C99 N20 C102 107.3(5) . . ?
C107 N21 Zn3 126.1(3) . . ?
C107 N21 C104 106.0(5) . . ?
C104 N21 Zn3 126.8(4) . . ?
C173 N9 C170 113.0(5) . . ?
C192 N8 C171 112.9(5) . . ?
C91 N17 C87 113.4(6) . . ?
C109 N18 Zn3 122.6(4) . . ?
C109 N18 C92 110.3(5) . . ?
C92 N18 Zn3 124.1(4) . . ?
C15 N1 Zn1 127.4(4) . . ?
C12 N1 Zn1 126.3(4) . . ?
C12 N1 C15 105.9(5) . . ?
C176 N11 Zn2 126.6(5) . . ?
C176 N11 C179 106.7(5) . . ?
C179 N11 Zn2 126.4(4) . . ?
C9 N7 C5 114.4(5) . . ?
C17 N2 Zn1 126.6(4) . . ?
C20 N2 Zn1 125.8(4) . . ?
C20 N2 C17 107.4(5) . . ?
C174 N10 Zn2 124.1(4) . . ?
C191 N10 Zn2 125.5(4) . . ?
C191 N10 C174 109.9(5) . . ?
C110 N16 C88 115.2(5) . . ?
C181 N12 Zn2 126.8(4) . . ?
C184 N12 Zn2 126.7(5) . . ?
C184 N12 C181 106.3(5) . . ?
C10 N4 Zn1 123.6(4) . . ?
C27 N4 Zn1 124.3(4) . . ?
C27 N4 C10 110.2(5) . . ?
C28 N6 C6 113.7(5) . . ?
C94 N19 Zn3 127.1(5) . . ?
C97 N19 Zn3 126.3(4) . . ?
C97 N19 C94 106.6(6) . . ?
C189 N13 Zn2 127.9(4) . . ?
C189 N13 C186 106.6(6) . . ?
C186 N13 Zn2 125.4(5) . . ?
N9 C170 C169 117.6(5) . . ?
N9 C170 C171 123.2(5) . . ?
C171 C170 C169 119.1(6) . . ?
N17 C87 C88 123.3(5) . . ?
N17 C87 C86 118.3(6) . . ?
C88 C87 C86 118.4(6) . . ?
N16 C110 C109 129.1(6) . . ?
N16 C110 C91 123.3(5) . . ?
C91 C110 C109 107.6(6) . . ?
C22 N3 Zn1 126.4(4) . . ?
C25 N3 Zn1 126.1(4) . . ?
C25 N3 C22 106.6(5) . . ?
N18 C109 C110 108.5(5) . . ?
N18 C109 C108 125.8(5) . . ?
C108 C109 C110 125.5(6) . . ?
N17 C91 C110 124.0(6) . . ?
N17 C91 C92 129.5(6) . . ?
C110 C91 C92 106.3(5) . . ?
C168 C169 C170 119.8(5) . . ?
C169 C168 C1 126.9(5) . . ?
C169 C168 C167 121.4(5) . . ?
C167 C168 C1 111.7(5) . . ?
C109 C108 C153 117.1(5) . . ?
C109 C108 C107 126.9(6) . . ?
C107 C108 C153 115.9(5) . . ?
C257 N5 Zn1 119.3(2) . . ?
C257 N5 C253 120.0 . . ?
C253 N5 Zn1 118.5(2) . . ?
C256 C257 N5 120.0 . . ?
C257 C256 C255 120.0 . . ?
C254 C255 C256 120.0 . . ?
C255 C254 C253 120.0 . . ?
C254 C253 N5 120.0 . . ?
C167 C172 C171 119.8(6) . . ?
C90 C85 C2 110.9(5) . . ?
C86 C85 C90 122.9(5) . . ?
C86 C85 C2 126.2(5) . . ?
C90 C1 C168 106.4(5) . . ?
C90 C1 C8 106.6(5) . . ?
C8 C1 C168 104.8(4) . . ?
C158 C153 C108 122.1(6) . . ?
C158 C153 C154 119.4(6) . . ?
C154 C153 C108 118.5(5) . . ?
C168 C167 C2 113.3(5) . . ?
C172 C167 C168 119.9(6) . . ?
C172 C167 C2 126.7(5) . . ?
N8 C171 C170 122.2(6) . . ?
N8 C171 C172 117.7(5) . . ?
C172 C171 C170 120.1(5) . . ?
C85 C90 C1 115.0(5) . . ?
C89 C90 C85 119.9(6) . . ?
C89 C90 C1 125.1(6) . . ?
C167 C2 C85 106.0(4) . . ?
C167 C2 C3 106.4(5) . . ?
C3 C2 C85 105.7(4) . . ?
N9 C173 C192 123.9(6) . . ?
N9 C173 C174 128.9(6) . . ?
C192 C173 C174 107.2(5) . . ?
C3 C8 C1 113.1(5) . . ?
C7 C8 C1 125.7(5) . . ?
C7 C8 C3 121.1(5) . . ?
N7 C5 C4 118.7(5) . . ?
N7 C5 C6 122.4(5) . . ?
C6 C5 C4 118.9(5) . . ?
C3 C4 C5 119.3(6) . . ?
N16 C88 C87 120.7(6) . . ?
N16 C88 C89 118.3(6) . . ?
C89 C88 C87 121.0(5) . . ?
C174 C175 C235 117.2(5) . . ?
C176 C175 C235 116.2(6) . . ?
C176 C175 C174 126.6(5) . . ?
C85 C86 C87 118.8(6) . . ?
N8 C192 C173 124.7(5) . . ?
N8 C192 C191 128.8(5) . . ?
C173 C192 C191 106.3(6) . . ?
C240 C235 C175 120.8(5) . . ?
C240 C235 C236 119.5(5) . . ?
C236 C235 C175 119.7(5) . . ?
N18 C92 C91 107.1(6) . . ?
N18 C92 C93 126.0(6) . . ?
C93 C92 C91 126.9(5) . . ?
N20 C102 C101 107.8(5) . . ?
C103 C102 N20 126.0(5) . . ?
C103 C102 C101 126.0(5) . . ?
C102 C103 C139 116.7(5) . . ?
C104 C103 C102 125.5(5) . . ?
C104 C103 C139 117.7(5) . . ?
N21 C107 C108 124.5(5) . . ?
N21 C107 C106 111.1(5) . . ?
C108 C107 C106 124.2(6) . . ?
N1 C15 C14 110.6(5) . . ?
N1 C15 C16 125.3(5) . . ?
C16 C15 C14 124.1(5) . . ?
N21 C104 C105 108.4(5) . . ?
C103 C104 N21 125.8(5) . . ?
C103 C104 C105 125.7(5) . . ?
C90 C89 C88 118.9(6) . . ?
C198 C193 C190 121.6(7) . . ?
C198 C193 C194 119.9(7) . . ?
C194 C193 C190 118.5(7) . . ?
N10 C174 C173 108.2(6) . . ?
N10 C174 C175 125.3(6) . . ?
C175 C174 C173 126.4(5) . . ?
C48 C43 C11 122.7(6) . . ?
C48 C43 C44 119.0(6) . . ?
C44 C43 C11 118.3(6) . . ?
C8 C3 C2 112.5(5) . . ?
C4 C3 C2 126.1(5) . . ?
C4 C3 C8 121.4(5) . . ?
N7 C9 C28 123.9(5) . . ?
N7 C9 C10 129.4(6) . . ?
C28 C9 C10 106.7(5) . . ?
C158 C157 C159 117.6(7) . . ?
C156 C157 C158 118.7(6) . . ?
C156 C157 C159 123.6(7) . . ?
C235 C240 C239 121.3(5) . . ?
N12 C181 C182 108.7(6) . . ?
C180 C181 N12 124.8(6) . . ?
C180 C181 C182 126.5(7) . . ?
C240 C239 C241 119.9(5) . . ?
C238 C239 C240 117.2(5) . . ?
C238 C239 C241 122.9(5) . . ?
C43 C48 C47 122.3(6) . . ?
N6 C6 C5 122.2(5) . . ?
N6 C6 C7 117.8(5) . . ?
C7 C6 C5 119.9(5) . . ?
N6 C28 C9 123.3(5) . . ?
N6 C28 C27 129.5(6) . . ?
C9 C28 C27 107.1(5) . . ?
C72 C71 C76 119.3(6) . . ?
C72 C71 C21 122.5(6) . . ?
C76 C71 C21 118.1(6) . . ?
N20 C99 C100 109.9(6) . . ?
N20 C99 C98 125.3(6) . . ?
C98 C99 C100 124.6(7) . . ?
C8 C7 C6 119.3(6) . . ?
C13 C14 C15 107.4(5) . . ?
C193 C198 C197 121.3(7) . . ?
C140 C139 C103 119.0(5) . . ?
C144 C139 C103 119.6(5) . . ?
C144 C139 C140 121.3(5) . . ?
C153 C158 C157 120.6(6) . . ?
C71 C72 C73 122.4(6) . . ?
C224 C225 C231 119.9(7) . . ?
C226 C225 C231 122.6(6) . . ?
C226 C225 C224 117.5(7) . . ?
N2 C17 C16 125.2(5) . . ?
N2 C17 C18 108.7(5) . . ?
C16 C17 C18 126.0(6) . . ?
N10 C191 C192 108.4(5) . . ?
N10 C191 C190 126.0(6) . . ?
C190 C191 C192 125.6(6) . . ?
N1 C12 C11 125.3(5) . . ?
N1 C12 C13 109.8(5) . . ?
C11 C12 C13 124.8(5) . . ?
C12 C11 C43 114.9(5) . . ?
C10 C11 C43 118.2(5) . . ?
C10 C11 C12 126.9(6) . . ?
C100 C101 C102 108.2(5) . . ?
C155 C154 C153 120.5(6) . . ?
C157 C156 C155 121.3(7) . . ?
C225 C231 C233 105.5(6) . . ?
C234 C231 C225 113.1(7) . . ?
C234 C231 C233 106.9(6) . . ?
C232 C231 C225 109.7(6) . . ?
C232 C231 C234 108.4(8) . . ?
C232 C231 C233 113.3(8) . . ?
C92 C93 C111 123.3(6) . . ?
C92 C93 C1D 109.5(8) . . ?
C94 C93 C92 125.5(6) . . ?
C94 C93 C111 111.2(7) . . ?
C94 C93 C1D 125.0(9) . . ?
N11 C176 C175 126.3(6) . . ?
N11 C176 C177 109.3(6) . . ?
C175 C176 C177 124.3(5) . . ?
C105 C106 C107 107.7(6) . . ?
C139 C140 C141 119.9(6) . . ?
C15 C16 C17 125.9(5) . . ?
C15 C16 C57 117.1(5) . . ?
C17 C16 C57 117.0(5) . . ?
C181 C180 C179 124.6(7) . . ?
C181 C180 C221 117.2(6) . . ?
C179 C180 C221 117.8(6) . . ?
C139 C144 C143 119.9(6) . . ?
N4 C10 C9 107.8(5) . . ?
C11 C10 N4 125.2(5) . . ?
C11 C10 C9 127.0(5) . . ?
C58 C57 C16 121.1(6) . . ?
C58 C57 C62 119.2(6) . . ?
C62 C57 C16 119.7(6) . . ?
C221 C222 C223 121.3(7) . . ?
C154 C155 C156 119.4(6) . . ?
C154 C155 C163 121.9(6) . . ?
C156 C155 C163 118.7(7) . . ?
C27 C26 C25 130.3(6) . . ?
C27 C26 C2H 118.2(6) . . ?
C27 C26 C29A 113.5(8) . . ?
C25 C26 C2H 110.7(6) . . ?
C25 C26 C29A 115.5(8) . . ?
C101 C100 C99 106.7(6) . . ?
C57 C58 C59 121.0(6) . . ?
N4 C27 C28 108.1(5) . . ?
C26 C27 N4 123.6(5) . . ?
C26 C27 C28 128.2(6) . . ?
N19 C94 C95 107.2(6) . . ?
C93 C94 N19 125.7(6) . . ?
C93 C94 C95 127.1(6) . . ?
C223 C224 C225 122.5(7) . . ?
C235 C236 C237 121.5(6) . . ?
C191 C190 C193 120.2(6) . . ?
C191 C190 C189 125.7(7) . . ?
C189 C190 C193 113.9(5) . . ?
C14 C13 C12 106.3(5) . . ?
C225 C226 C221 121.9(7) . . ?
C222 C223 C227 121.7(6) . . ?
C224 C223 C222 117.5(6) . . ?
C224 C223 C227 120.8(6) . . ?
C58 C59 C67 121.8(7) . . ?
C60 C59 C58 117.6(7) . . ?
C60 C59 C67 120.7(6) . . ?
C195 C196 C197 123.1(8) . . ?
C183 C182 C181 107.9(6) . . ?
C75 C76 C71 120.2(7) . . ?
C144 C143 C149 117.4(6) . . ?
C142 C143 C144 118.3(6) . . ?
C142 C143 C149 124.2(6) . . ?
N12 C184 C183 109.4(6) . . ?
N12 C184 C185 125.3(6) . . ?
C185 C184 C183 125.4(6) . . ?
C113 C112 C111 120.0 . . ?
C112 C113 C114 120.0 . . ?
C112 C113 C121 121.9(6) . . ?
C114 C113 C121 118.0(6) . . ?
C115 C114 C113 120.0 . . ?
C114 C115 C116 120.0 . . ?
C114 C115 C117 120.6(6) . . ?
C116 C115 C117 118.6(6) . . ?
C115 C116 C111 120.0 . . ?
C112 C111 C93 114.5(5) . . ?
C116 C111 C93 125.3(5) . . ?
C116 C111 C112 120.0 . . ?
N11 C179 C180 126.9(6) . . ?
N11 C179 C178 108.8(6) . . ?
C180 C179 C178 124.3(7) . . ?
C24 C23 C22 107.5(6) . . ?
C48 C47 C53 119.8(7) . . ?
C46 C47 C48 116.8(6) . . ?
C46 C47 C53 123.3(7) . . ?
C237 C238 C239 123.4(6) . . ?
C140 C141 C145 118.8(6) . . ?
C142 C141 C140 117.6(6) . . ?
C142 C141 C145 123.6(6) . . ?
C198 C197 C203 121.0(7) . . ?
C196 C197 C198 116.3(7) . . ?
C196 C197 C203 122.7(7) . . ?
C239 C241 C244 106.9(6) . . ?
C239 C241 C243 113.9(6) . . ?
C239 C241 C242 111.7(6) . . ?
C243 C241 C244 106.9(6) . . ?
C243 C241 C242 110.0(7) . . ?
C242 C241 C244 106.9(7) . . ?
C143 C142 C141 122.9(6) . . ?
C222 C221 C180 120.8(6) . . ?
C222 C221 C226 119.4(7) . . ?
C226 C221 C180 119.8(6) . . ?
N2 C20 C21 126.0(5) . . ?
N2 C20 C19 107.9(5) . . ?
C21 C20 C19 126.0(6) . . ?
C20 C21 C71 119.0(5) . . ?
C20 C21 C22 125.1(6) . . ?
C22 C21 C71 115.8(6) . . ?
C182 C183 C184 107.7(6) . . ?
C75 C74 C73 124.2(6) . . ?
C72 C73 C74 116.1(7) . . ?
C72 C73 C77 121.9(7) . . ?
C74 C73 C77 122.0(6) . . ?
C106 C105 C104 106.7(5) . . ?
N3 C22 C23 109.3(5) . . ?
N3 C22 C21 124.9(6) . . ?
C21 C22 C23 125.7(6) . . ?
C184 C185 C207 121.0(7) . . ?
C184 C185 C1N 110.9(7) . . ?
C186 C185 C184 125.6(6) . . ?
C186 C185 C207 113.3(7) . . ?
C186 C185 C1N 122.8(7) . . ?
C59 C60 C61 123.2(6) . . ?
C18 C19 C20 107.0(6) . . ?
C99 C98 C125 115.6(6) . . ?
C99 C98 C97 126.4(7) . . ?
C97 C98 C125 117.9(6) . . ?
C57 C62 C61 122.5(7) . . ?
C157 C159 C160 110.2(7) . . ?
C162 C159 C157 110.9(6) . . ?
C162 C159 C160 109.4(7) . . ?
C162 C159 C161 110.2(7) . . ?
C161 C159 C157 109.5(6) . . ?
C161 C159 C160 106.5(6) . . ?
C195 C194 C193 121.6(8) . . ?
C236 C237 C245 119.7(7) . . ?
C238 C237 C236 117.0(6) . . ?
C238 C237 C245 123.2(7) . . ?
C19 C18 C17 108.8(6) . . ?
C141 C145 C146 112.0(6) . . ?
C141 C145 C148 111.8(7) . . ?
C147 C145 C141 108.8(7) . . ?
C147 C145 C146 108.1(7) . . ?
C147 C145 C148 107.1(7) . . ?
C148 C145 C146 108.9(8) . . ?
C60 C61 C63 119.9(7) . . ?
C62 C61 C60 116.6(7) . . ?
C62 C61 C63 123.5(8) . . ?
C196 C195 C194 117.8(8) . . ?
C196 C195 C199 119.5(8) . . ?
C194 C195 C199 122.7(8) . . ?
C130 C125 C98 118.2(8) . . ?
C126 C125 C98 123.0(8) . . ?
C126 C125 C130 118.6(8) . . ?
C165 C163 C155 110.4(7) . . ?
C165 C163 C166 103.1(8) . . ?
C166 C163 C155 105.2(7) . . ?
C164 C163 C155 113.0(7) . . ?
C164 C163 C165 113.9(9) . . ?
C164 C163 C166 110.4(11) . . ?
C23 C24 C25 107.5(6) . . ?
N3 C25 C26 124.9(6) . . ?
N3 C25 C24 109.1(5) . . ?
C26 C25 C24 125.8(6) . . ?
C59 C67 C68 107.6(8) . . ?
C69 C67 C59 114.4(7) . . ?
C69 C67 C68 107.8(9) . . ?
C70 C67 C59 111.5(8) . . ?
C70 C67 C69 107.9(8) . . ?
C70 C67 C68 107.3(9) . . ?
N13 C189 C190 125.7(6) . . ?
N13 C189 C188 109.5(6) . . ?
C190 C189 C188 124.8(7) . . ?
N13 C186 C187 107.7(6) . . ?
C185 C186 N13 126.3(7) . . ?
C185 C186 C187 125.9(6) . . ?
C129 C130 C125 120.0(8) . . ?
C130 C129 C135 118.7(9) . . ?
C128 C129 C130 118.5(8) . . ?
C128 C129 C135 122.8(8) . . ?
C76 C75 C81 120.6(7) . . ?
C74 C75 C76 117.8(7) . . ?
C74 C75 C81 121.5(6) . . ?
C128 C127 C126 114.6(8) . . ?
C128 C127 C131 123.6(7) . . ?
C126 C127 C131 121.8(7) . . ?
C129 C128 C127 124.4(8) . . ?
C125 C126 C127 123.7(8) . . ?
N19 C97 C98 125.3(6) . . ?
N19 C97 C96 108.9(6) . . ?
C98 C97 C96 125.7(7) . . ?
C143 C149 C150 109.8(6) . . ?
C143 C149 C152 109.4(6) . . ?
C143 C149 C151 110.4(7) . . ?
C150 C149 C152 108.3(7) . . ?
C150 C149 C151 109.8(6) . . ?
C151 C149 C152 109.0(7) . . ?
C127 C131 C133 107.3(7) . . ?
C134 C131 C127 111.6(7) . . ?
C134 C131 C132 109.9(8) . . ?
C134 C131 C133 108.7(6) . . ?
C132 C131 C127 111.9(6) . . ?
C132 C131 C133 107.2(8) . . ?
C188 C187 C186 107.6(6) . . ?
C75 C81 C83 107.4(8) . . ?
C84 C81 C75 115.1(7) . . ?
C84 C81 C83 101.8(8) . . ?
C84 C81 C82 104.7(9) . . ?
C82 C81 C75 109.9(9) . . ?
C82 C81 C83 118.0(10) . . ?
C223 C227 C229 107.8(7) . . ?
C230 C227 C223 110.7(7) . . ?
C230 C227 C228 112.9(8) . . ?
C230 C227 C229 108.6(8) . . ?
C228 C227 C223 113.8(7) . . ?
C228 C227 C229 102.4(8) . . ?
C187 C188 C189 108.4(7) . . ?
C96 C95 C94 108.8(7) . . ?
C178 C177 C176 106.1(6) . . ?
C197 C203 C206 113.6(8) . . ?
C197 C203 C204 111.1(8) . . ?
C197 C203 C2A 106.6(10) . . ?
C197 C203 C2B 105.8(10) . . ?
C205 C203 C197 109.6(8) . . ?
C205 C203 C206 109.8(10) . . ?
C205 C203 C204 106.0(9) . . ?
C206 C203 C204 106.4(9) . . ?
C2A C203 C2B 108.8(14) . . ?
C2C C203 C197 114.0(11) . . ?
C2C C203 C2A 113.7(14) . . ?
C2C C203 C2B 107.7(13) . . ?
C78 C77 C73 112.5(8) . . ?
C78 C77 C80 106.1(9) . . ?
C78 C77 C79 108.3(9) . . ?
C80 C77 C73 112.1(7) . . ?
C79 C77 C73 107.4(7) . . ?
C79 C77 C80 110.4(10) . . ?
C47 C53 C56 111.7(7) . . ?
C47 C53 C55 107.4(6) . . ?
C56 C53 C55 107.9(7) . . ?
C54 C53 C47 108.9(7) . . ?
C54 C53 C56 109.9(8) . . ?
C54 C53 C55 111.0(9) . . ?
C136 C135 C129 113.5(8) . . ?
C136 C135 C138 104.7(9) . . ?
C138 C135 C129 108.7(9) . . ?
C137 C135 C129 111.2(9) . . ?
C137 C135 C136 112.6(11) . . ?
C137 C135 C138 105.5(10) . . ?
C177 C178 C179 109.0(7) . . ?
C47 C46 C45 125.1(7) . . ?
C95 C96 C97 108.5(7) . . ?
C201 C199 C195 109.2(8) . . ?
C200 C199 C195 113.6(9) . . ?
C200 C199 C201 104.7(10) . . ?
C200 C199 C202 108.6(11) . . ?
C202 C199 C195 108.7(9) . . ?
C202 C199 C201 111.9(11) . . ?
C43 C44 C45 122.4(7) . . ?
C64 C63 C61 108.1(8) . . ?
C64 C63 C65 109.9(8) . . ?
C64 C63 C66 109.6(12) . . ?
C65 C63 C61 112.6(9) . . ?
C66 C63 C61 111.1(7) . . ?
C66 C63 C65 105.5(10) . . ?
C46 C45 C44 114.4(8) . . ?
C46 C45 C49 125.1(8) . . ?
C44 C45 C49 120.4(8) . . ?
C237 C245 C246 107.3(9) . . ?
C237 C245 C247 110.0(9) . . ?
C237 C245 C1Y 104.5(15) . . ?
C237 C245 C1Z 113.8(13) . . ?
C237 C245 C29 110.9(11) . . ?
C246 C245 C247 106.9(12) . . ?
C268 C245 C237 114.3(12) . . ?
C268 C245 C246 112.8(12) . . ?
C268 C245 C247 105.3(13) . . ?
C1Y C245 C1Z 109(2) . . ?
C1Y C245 C29 113.7(18) . . ?
C29 C245 C1Z 105.1(18) . . ?
C252 N15 Zn2 120.6(5) . . ?
C252 N15 C248 120.0 . . ?
C248 N15 Zn2 119.2(5) . . ?
N15 C252 C251 120.0 . . ?
C250 C251 C252 120.0 . . ?
C249 C250 C251 120.0 . . ?
C250 C249 C248 120.0 . . ?
C249 C248 N15 120.0 . . ?
C122 C121 C113 114.1(9) . . ?
C122 C121 C123 108.3(10) . . ?
C122 C121 C124 107.9(10) . . ?
C123 C121 C113 108.0(9) . . ?
C124 C121 C113 106.9(9) . . ?
C124 C121 C123 111.6(10) . . ?
C208 C209 C210 120.0 . . ?
C208 C209 C217 122.2(8) . . ?
C210 C209 C217 117.8(8) . . ?
C207 C208 C209 120.0 . . ?
C208 C207 C185 114.8(6) . . ?
C208 C207 C212 120.0 . . ?
C212 C207 C185 124.6(7) . . ?
C211 C212 C207 120.0 . . ?
C212 C211 C210 120.0 . . ?
C212 C211 C213 119.0(7) . . ?
C210 C211 C213 120.8(7) . . ?
C211 C210 C209 120.0 . . ?
C267 N14 Zn2 118.1(5) . . ?
C267 N14 C263 120.0 . . ?
C263 N14 Zn2 121.3(5) . . ?
C266 C267 N14 120.0 . . ?
C267 C266 C265 120.0 . . ?
C264 C265 C266 120.0 . . ?
C265 C264 C263 120.0 . . ?
C264 C263 N14 120.0 . . ?
C45 C49 C50 106.7(9) . . ?
C45 C49 C52A 105.0(10) . . ?
C52 C49 C45 112.0(9) . . ?
C52 C49 C51 114.8(11) . . ?
C52 C49 C50 107.2(10) . . ?
C51 C49 C45 111.9(10) . . ?
C51 C49 C50 103.4(10) . . ?
C50A C49 C45 112.5(12) . . ?
C50A C49 C52A 107.4(12) . . ?
C50A C49 C51A 115.4(13) . . ?
C51A C49 C45 111.7(10) . . ?
C51A C49 C52A 103.9(11) . . ?
C115 C117 C120 107.5(9) . . ?
C119 C117 C115 107.7(9) . . ?
C119 C117 C120 106.9(10) . . ?
C118 C117 C115 115.2(10) . . ?
C118 C117 C119 109.7(11) . . ?
C118 C117 C120 109.5(11) . . ?
C261 C260 C259 120.0 . . ?
C262 C261 C260 120.0 . . ?
C261 C262 N22 120.0 . . ?
C262 N22 Zn3 121.1(3) . . ?
C258 N22 Zn3 118.8(3) . . ?
C258 N22 C262 120.0 . . ?
N22 C258 C259 120.0 . . ?
C258 C259 C260 120.0 . . ?
C209 C217 C218 109.8(12) . . ?
C209 C217 C1T 106.2(12) . . ?
C218 C217 C1T 106.8(12) . . ?
C219 C217 C209 114.3(12) . . ?
C219 C217 C218 111.2(13) . . ?
C219 C217 C1T 108.1(13) . . ?
C1B C1A C1F 120.0 . . ?
C1A C1B C1C 120.0 . . ?
C1A C1B C1H 121.3(13) . . ?
C1C C1B C1H 118.7(13) . . ?
C1D C1C C1B 120.0 . . ?
C1C C1D C93 116.6(10) . . ?
C1C C1D C1E 120.0 . . ?
C1E C1D C93 123.3(10) . . ?
C1D C1E C1F 120.0 . . ?
C1A C1F C1U 124.7(12) . . ?
C1E C1F C1A 120.0 . . ?
C1E C1F C1U 114.7(12) . . ?
C1B C1H C1I 100.3(16) . . ?
C1G C1H C1B 106.9(19) . . ?
C1G C1H C1I 110.0(19) . . ?
C1G C1H C1W 121(2) . . ?
C1W C1H C1B 111.1(19) . . ?
C1W C1H C1I 105.4(19) . . ?
C215 C213 C211 114.1(10) . . ?
C215 C213 C216 107.3(11) . . ?
C215 C213 C214 109.5(11) . . ?
C216 C213 C211 107.6(10) . . ?
C216 C213 C214 109.7(11) . . ?
C214 C213 C211 108.5(10) . . ?
C1L C1J C1R 109.3(14) . . ?
C1L C1J C220 111.1(14) . . ?
C1Q C1J C1L 113.0(14) . . ?
C1Q C1J C1R 107.4(15) . . ?
C1Q C1J C220 109.5(15) . . ?
C220 C1J C1R 106.1(14) . . ?
C1L C1K C1P 120.0 . . ?
C1K C1L C1J 116.3(10) . . ?
C1K C1L C1M 120.0 . . ?
C1M C1L C1J 123.1(10) . . ?
C1N C1M C1L 120.0 . . ?
C1M C1N C185 118.8(7) . . ?
C1O C1N C185 120.7(6) . . ?
C1O C1N C1M 120.0 . . ?
C1P C1O C1N 120.0 . . ?
C1K C1P C2E 112.5(9) . . ?
C1O C1P C1K 120.0 . . ?
C1O C1P C2E 125.3(9) . . ?
C1F C1U C1S 109.1(13) . . ?
C1F C1U C1V 110.7(14) . . ?
C1F C1U C1X 110.1(13) . . ?
C1V C1U C1S 108.4(13) . . ?
C1X C1U C1S 109.9(14) . . ?
C1X C1U C1V 108.7(14) . . ?
C2D C2E C1P 110.3(11) . . ?
C2D C2E C2F 108.7(11) . . ?
C2D C2E C2G 109.1(11) . . ?
C2F C2E C1P 112.4(12) . . ?
C2G C2E C1P 107.1(11) . . ?
C2G C2E C2F 109.1(11) . . ?
C32 C33 C34 120.0 . . ?
C32 C33 C35 117.4(6) . . ?
C34 C33 C35 122.4(6) . . ?
C33 C32 C31 120.0 . . ?
C32 C31 C30 120.0 . . ?
C32 C31 C39 118.9(6) . . ?
C30 C31 C39 121.1(6) . . ?
C2H C30 C31 120.0 . . ?
C30 C2H C26 113.2(5) . . ?
C34 C2H C26 126.6(5) . . ?
C34 C2H C30 120.0 . . ?
C2H C34 C33 120.0 . . ?
C31 C39 C40 114.4(9) . . ?
C31 C39 C41 109.2(9) . . ?
C31 C39 C42 110.8(9) . . ?
C40 C39 C42 106.0(9) . . ?
C41 C39 C40 108.3(10) . . ?
C41 C39 C42 107.9(8) . . ?
C38 C35 C33 108.5(9) . . ?
C38 C35 C36 108.5(9) . . ?
C38 C35 C37 109.9(9) . . ?
C36 C35 C33 111.1(9) . . ?
C36 C35 C37 108.6(9) . . ?
C37 C35 C33 110.1(9) . . ?
C33A C35A C36A 107.8(13) . . ?
C38A C35A C33A 109.5(13) . . ?
C38A C35A C37A 111.7(14) . . ?
C38A C35A C36A 107.8(14) . . ?
C37A C35A C33A 111.0(13) . . ?
C37A C35A C36A 108.9(14) . . ?
C34A C33A C35A 116.2(13) . . ?
C34A C33A C32A 114.9(14) . . ?
C32A C33A C35A 128.8(14) . . ?
C33A C34A C29A 121.0(15) . . ?
C31A C32A C33A 126.6(15) . . ?
C34A C29A C26 106.9(14) . . ?
C30A C29A C26 132.3(16) . . ?
C30A C29A C34A 120.8(15) . . ?
C29A C30A C31A 120.0(16) . . ?
C32A C31A C30A 116.3(14) . . ?
C32A C31A C39A 122.8(14) . . ?
C30A C31A C39A 120.8(14) . . ?
C31A C39A C41A 112.1(12) . . ?
C31A C39A C42A 108.6(12) . . ?
C31A C39A C40A 111.6(12) . . ?
C41A C39A C42A 106.8(12) . . ?
C40A C39A C41A 109.0(12) . . ?
C40A C39A C42A 108.6(12) . . ?

_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 -0.016 0.000 0.000 5481 923 ' '
2 0.000 0.500 0.500 606 57 ' '
3 0.041 0.377 0.241 33 0 ' '
4 0.000 0.910 0.436 16 0 ' '
5 0.000 0.090 0.564 15 0 ' '
6 -0.041 0.623 0.759 33 0 ' '
7 0.274 0.471 0.590 15 -1 ' '
8 0.483 0.379 0.652 6 0 ' '
9 0.517 0.621 0.348 6 0 ' '
10 0.726 0.529 0.410 15 -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 1.599
_oxdiff_exptl_absorpt_empirical_full_min 0.666
